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 1kwc_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGAFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.468 174.600 -0.219 0.000 1.055 1 S CA 0.000 58.089 58.200 -0.185 0.000 1.107 1 S CB 0.000 63.084 63.200 -0.193 0.000 0.593 2 I N 2.622 123.030 120.570 -0.270 0.000 2.752 2 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 2 I C 1.648 177.562 176.117 -0.339 0.000 1.197 2 I CA 0.624 61.745 61.300 -0.299 0.000 1.432 2 I CB -0.070 37.735 38.000 -0.325 0.000 1.359 2 I HN 0.809 nan 8.210 nan 0.000 0.571 3 E N 6.059 126.108 120.200 -0.253 0.000 2.190 3 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 3 E C 0.467 176.953 176.600 -0.190 0.000 0.978 3 E CA 0.554 56.829 56.400 -0.208 0.000 0.839 3 E CB 0.446 30.050 29.700 -0.160 0.000 0.787 3 E HN 0.688 nan 8.360 nan 0.000 0.473 4 R N -0.714 119.681 120.500 -0.174 0.000 2.765 4 R HA 0.295 4.635 4.340 -0.000 0.000 0.277 4 R C -1.391 174.886 176.300 -0.039 0.000 1.028 4 R CA -0.813 55.227 56.100 -0.100 0.000 0.860 4 R CB 0.282 30.540 30.300 -0.071 0.000 1.270 4 R HN -0.032 nan 8.270 nan 0.000 0.484 5 L N 1.749 122.994 121.223 0.036 0.000 2.313 5 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 5 L C 0.714 177.615 176.870 0.051 0.000 1.092 5 L CA 0.764 55.656 54.840 0.085 0.000 0.831 5 L CB 1.388 43.541 42.059 0.157 0.000 1.159 5 L HN 0.925 nan 8.230 nan 0.000 0.442 6 G N 4.460 113.287 108.800 0.045 0.000 2.673 6 G HA2 0.125 4.084 3.960 -0.000 0.000 0.208 6 G HA3 0.125 4.084 3.960 -0.000 0.000 0.208 6 G C -0.455 174.445 174.900 0.000 0.000 1.128 6 G CA 0.721 45.869 45.100 0.080 0.000 0.805 6 G HN 0.670 nan 8.290 nan 0.000 0.526 7 Y N -1.800 118.460 120.300 -0.066 0.000 2.656 7 Y HA 0.750 5.300 4.550 -0.000 0.000 0.334 7 Y C -1.667 174.184 175.900 -0.081 0.000 1.179 7 Y CA -2.300 55.666 58.100 -0.224 0.000 1.050 7 Y CB 0.825 38.852 38.460 -0.722 0.000 1.308 7 Y HN -0.079 nan 8.280 nan 0.000 0.456 8 L N 1.758 123.083 121.223 0.171 0.000 2.401 8 L HA 0.896 5.236 4.340 -0.000 0.000 0.266 8 L C -0.214 176.535 176.870 -0.200 0.000 0.991 8 L CA -1.146 53.617 54.840 -0.128 0.000 0.818 8 L CB 2.669 44.523 42.059 -0.342 0.000 1.321 8 L HN 1.068 nan 8.230 nan 0.000 0.413 9 G N 1.498 109.803 108.800 -0.825 0.000 2.544 9 G HA2 0.717 4.676 3.960 -0.000 0.000 0.313 9 G HA3 0.717 4.676 3.960 -0.000 0.000 0.313 9 G C -1.473 172.776 174.900 -1.085 0.000 1.316 9 G CA -0.222 44.238 45.100 -1.066 0.000 0.944 9 G HN 0.235 nan 8.290 nan 0.000 0.489 10 F N 1.021 120.658 119.950 -0.521 0.000 2.507 10 F HA 0.698 5.225 4.527 -0.000 0.000 0.327 10 F C 0.553 176.099 175.800 -0.423 0.000 1.068 10 F CA -0.736 56.951 58.000 -0.522 0.000 0.965 10 F CB 2.741 41.274 39.000 -0.779 0.000 1.192 10 F HN 0.583 nan 8.300 nan 0.000 0.476 11 A N 2.528 125.261 122.820 -0.144 0.000 2.291 11 A HA 0.766 5.085 4.320 -0.000 0.000 0.311 11 A C -1.040 176.456 177.584 -0.146 0.000 1.224 11 A CA -0.582 51.382 52.037 -0.122 0.000 0.821 11 A CB 0.687 19.648 19.000 -0.064 0.000 1.172 11 A HN 0.833 nan 8.150 nan 0.000 0.494 12 V N 0.552 120.354 119.914 -0.187 0.000 3.102 12 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 12 V C 0.492 176.555 176.094 -0.051 0.000 1.135 12 V CA -0.796 61.402 62.300 -0.170 0.000 1.022 12 V CB 1.916 33.464 31.823 -0.458 0.000 1.056 12 V HN 0.765 nan 8.190 nan 0.000 0.436 13 K N -0.125 120.286 120.400 0.018 0.000 2.262 13 K HA 0.163 4.483 4.320 -0.000 0.000 0.200 13 K C -0.024 176.613 176.600 0.062 0.000 1.049 13 K CA 0.960 57.270 56.287 0.037 0.000 0.979 13 K CB 0.212 32.738 32.500 0.044 0.000 0.773 13 K HN 0.810 nan 8.250 nan 0.000 0.474 14 D N 0.700 121.171 120.400 0.118 0.000 2.404 14 D HA 0.085 4.725 4.640 -0.000 0.000 0.267 14 D C 0.723 177.151 176.300 0.213 0.000 1.194 14 D CA -0.203 53.883 54.000 0.143 0.000 0.910 14 D CB 1.148 42.028 40.800 0.132 0.000 1.090 14 D HN -0.275 nan 8.370 nan 0.000 0.511 15 V N 4.132 124.131 119.914 0.141 0.000 2.343 15 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 15 V C -0.797 175.427 176.094 0.217 0.000 1.051 15 V CA 1.454 63.851 62.300 0.162 0.000 1.036 15 V CB -1.003 30.879 31.823 0.098 0.000 0.654 15 V HN 0.440 nan 8.190 nan 0.000 0.451 16 P HA -0.139 nan 4.420 nan 0.000 0.216 16 P C 1.685 179.097 177.300 0.187 0.000 1.150 16 P CA 1.949 65.145 63.100 0.160 0.000 0.837 16 P CB -0.134 31.627 31.700 0.102 0.000 0.786 17 A N -1.725 121.195 122.820 0.167 0.000 1.898 17 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 17 A C 2.072 179.760 177.584 0.174 0.000 1.181 17 A CA 1.251 53.364 52.037 0.127 0.000 0.620 17 A CB -1.846 17.183 19.000 0.048 0.000 0.819 17 A HN 0.190 nan 8.150 nan 0.000 0.442 18 W N 0.136 121.478 121.300 0.070 0.000 2.388 18 W HA -0.089 4.571 4.660 -0.000 0.000 0.294 18 W C 1.987 178.562 176.519 0.094 0.000 1.212 18 W CA 1.571 58.967 57.345 0.085 0.000 1.271 18 W CB -0.322 29.138 29.460 0.001 0.000 1.126 18 W HN 0.586 nan 8.180 nan 0.000 0.535 19 D N -1.634 118.964 120.400 0.330 0.000 2.097 19 D HA -0.300 4.340 4.640 -0.000 0.000 0.195 19 D C 1.948 178.375 176.300 0.212 0.000 0.989 19 D CA 2.019 56.182 54.000 0.272 0.000 0.827 19 D CB -0.259 40.736 40.800 0.325 0.000 0.966 19 D HN 0.199 nan 8.370 nan 0.000 0.456 20 H N -1.408 117.747 119.070 0.142 0.000 2.321 20 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 20 H C 1.794 177.177 175.328 0.091 0.000 1.087 20 H CA 1.950 58.060 56.048 0.103 0.000 1.319 20 H CB -0.512 29.299 29.762 0.082 0.000 1.379 20 H HN 0.256 nan 8.280 nan 0.000 0.501 21 F N 0.786 120.742 119.950 0.009 0.000 2.069 21 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 21 F C 1.933 177.662 175.800 -0.117 0.000 1.113 21 F CA 1.735 59.668 58.000 -0.112 0.000 1.214 21 F CB -0.604 38.227 39.000 -0.281 0.000 0.978 21 F HN 0.186 nan 8.300 nan 0.000 0.474 22 L N -0.252 120.815 121.223 -0.261 0.000 2.217 22 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 22 L C 2.374 179.139 176.870 -0.175 0.000 1.107 22 L CA 1.514 56.136 54.840 -0.364 0.000 0.783 22 L CB -1.082 40.743 42.059 -0.390 0.000 0.919 22 L HN 0.401 nan 8.230 nan 0.000 0.442 23 T N -3.540 110.960 114.554 -0.089 0.000 2.967 23 T HA -0.005 4.345 4.350 -0.000 0.000 0.238 23 T C 1.885 176.526 174.700 -0.099 0.000 1.024 23 T CA -0.006 62.088 62.100 -0.009 0.000 1.234 23 T CB -0.129 68.776 68.868 0.062 0.000 0.931 23 T HN -0.080 nan 8.240 nan 0.000 0.417 24 K N 1.638 121.892 120.400 -0.245 0.000 2.103 24 K HA 0.101 4.421 4.320 -0.000 0.000 0.207 24 K C 2.620 179.087 176.600 -0.220 0.000 1.048 24 K CA 1.258 57.360 56.287 -0.308 0.000 0.930 24 K CB -0.669 31.427 32.500 -0.674 0.000 0.716 24 K HN 0.408 nan 8.250 nan 0.000 0.444 25 S N 0.228 115.789 115.700 -0.232 0.000 2.384 25 S HA -0.005 4.465 4.470 -0.000 0.000 0.217 25 S C 2.172 176.681 174.600 -0.152 0.000 1.041 25 S CA 0.559 58.662 58.200 -0.162 0.000 0.948 25 S CB -0.049 63.084 63.200 -0.112 0.000 0.872 25 S HN -0.033 nan 8.310 nan 0.000 0.512 26 V N 0.831 120.617 119.914 -0.213 0.000 2.453 26 V HA 0.149 4.269 4.120 -0.000 0.000 0.247 26 V C 1.916 178.178 176.094 0.279 0.000 1.048 26 V CA 1.422 63.723 62.300 0.002 0.000 1.049 26 V CB -0.951 30.796 31.823 -0.128 0.000 0.672 26 V HN 0.717 nan 8.190 nan 0.000 0.457 27 G N -0.630 108.273 108.800 0.172 0.000 2.184 27 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 27 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 27 G C 0.125 175.239 174.900 0.358 0.000 0.995 27 G CA -0.019 45.243 45.100 0.270 0.000 0.651 27 G HN 0.378 nan 8.290 nan 0.000 0.511 28 L N 0.716 122.114 121.223 0.293 0.000 2.482 28 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 28 L C 1.255 178.313 176.870 0.314 0.000 1.228 28 L CA 0.153 55.192 54.840 0.331 0.000 0.827 28 L CB 0.583 42.772 42.059 0.215 0.000 1.099 28 L HN 0.376 nan 8.230 nan 0.000 0.494 29 M N 2.143 121.971 119.600 0.380 0.000 2.113 29 M HA 0.410 4.890 4.480 -0.000 0.000 0.352 29 M C -0.116 176.315 176.300 0.217 0.000 1.170 29 M CA -0.517 54.915 55.300 0.221 0.000 1.053 29 M CB 1.247 33.953 32.600 0.178 0.000 1.601 29 M HN 0.692 nan 8.290 nan 0.000 0.459 30 A N 4.345 127.252 122.820 0.145 0.000 2.520 30 A HA 0.531 4.851 4.320 -0.000 0.000 0.245 30 A C 0.283 177.827 177.584 -0.067 0.000 1.072 30 A CA 0.184 52.217 52.037 -0.007 0.000 0.761 30 A CB -0.082 18.931 19.000 0.020 0.000 1.004 30 A HN 1.051 nan 8.150 nan 0.000 0.499 31 A N 2.782 125.496 122.820 -0.177 0.000 2.992 31 A HA 0.604 4.924 4.320 -0.000 0.000 0.263 31 A C 1.075 178.581 177.584 -0.130 0.000 0.928 31 A CA 0.725 52.705 52.037 -0.095 0.000 1.061 31 A CB -0.802 18.185 19.000 -0.021 0.000 1.173 31 A HN 2.857 nan 8.150 nan 0.000 0.482 32 G N 0.551 109.263 108.800 -0.145 0.000 2.528 32 G HA2 0.102 4.062 3.960 -0.000 0.000 0.262 32 G HA3 0.102 4.062 3.960 -0.000 0.000 0.262 32 G C 0.259 175.058 174.900 -0.169 0.000 1.200 32 G CA 0.447 45.471 45.100 -0.126 0.000 0.951 32 G HN 2.298 nan 8.290 nan 0.000 0.566 33 S N -1.450 114.162 115.700 -0.146 0.000 2.596 33 S HA 0.938 5.408 4.470 -0.000 0.000 0.270 33 S C -0.570 173.922 174.600 -0.181 0.000 1.155 33 S CA 0.408 58.508 58.200 -0.166 0.000 0.827 33 S CB 1.731 64.860 63.200 -0.118 0.000 1.130 33 S HN 2.610 nan 8.310 nan 0.000 0.467 34 A N 0.679 123.366 122.820 -0.221 0.000 2.414 34 A HA 0.875 5.195 4.320 -0.000 0.000 0.286 34 A C 0.802 178.267 177.584 -0.199 0.000 1.073 34 A CA 0.064 51.959 52.037 -0.236 0.000 0.727 34 A CB 0.304 19.084 19.000 -0.366 0.000 1.215 34 A HN 2.691 nan 8.150 nan 0.000 0.430 35 G N 2.915 111.629 108.800 -0.143 0.000 2.556 35 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.283 35 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.283 35 G C 0.188 175.031 174.900 -0.094 0.000 1.177 35 G CA 1.168 46.201 45.100 -0.112 0.000 0.978 35 G HN 1.618 nan 8.290 nan 0.000 0.554 36 D N 1.001 121.353 120.400 -0.080 0.000 2.395 36 D HA 0.591 5.230 4.640 -0.000 0.000 0.226 36 D C 0.677 176.941 176.300 -0.059 0.000 1.146 36 D CA 0.797 54.762 54.000 -0.058 0.000 0.830 36 D CB 0.252 41.029 40.800 -0.039 0.000 0.958 36 D HN 0.986 nan 8.370 nan 0.000 0.501 37 A N 0.531 123.294 122.820 -0.095 0.000 2.276 37 A HA 0.721 5.041 4.320 -0.000 0.000 0.316 37 A C 0.238 177.754 177.584 -0.113 0.000 1.229 37 A CA -0.739 51.241 52.037 -0.096 0.000 0.851 37 A CB 0.848 19.760 19.000 -0.148 0.000 1.165 37 A HN 0.315 nan 8.150 nan 0.000 0.513 38 A N 2.801 125.597 122.820 -0.040 0.000 2.354 38 A HA 0.635 4.954 4.320 -0.000 0.000 0.269 38 A C -0.189 177.295 177.584 -0.166 0.000 1.109 38 A CA -0.166 51.820 52.037 -0.084 0.000 0.800 38 A CB 0.044 19.080 19.000 0.060 0.000 1.045 38 A HN 0.837 nan 8.150 nan 0.000 0.489 39 L N 1.621 122.597 121.223 -0.412 0.000 2.334 39 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 39 L C -1.245 175.234 176.870 -0.651 0.000 1.013 39 L CA -0.588 54.066 54.840 -0.309 0.000 0.816 39 L CB 1.528 43.465 42.059 -0.203 0.000 1.278 39 L HN 0.738 nan 8.230 nan 0.000 0.431 40 Y N 0.831 121.241 120.300 0.183 0.000 2.477 40 Y HA 0.560 5.110 4.550 -0.000 0.000 0.347 40 Y C -0.230 175.773 175.900 0.173 0.000 0.981 40 Y CA -0.829 57.372 58.100 0.168 0.000 1.033 40 Y CB 2.078 40.635 38.460 0.161 0.000 1.245 40 Y HN 0.413 nan 8.280 nan 0.000 0.455 41 R N 0.711 121.381 120.500 0.283 0.000 2.732 41 R HA 0.795 5.135 4.340 -0.000 0.000 0.278 41 R C -0.081 176.320 176.300 0.169 0.000 0.976 41 R CA -0.518 55.704 56.100 0.204 0.000 0.963 41 R CB 1.720 32.158 30.300 0.231 0.000 1.150 41 R HN 0.860 nan 8.270 nan 0.000 0.478 42 A N 0.885 123.614 122.820 -0.152 0.000 2.498 42 A HA 0.151 4.471 4.320 -0.000 0.000 0.238 42 A C -0.260 176.762 177.584 -0.935 0.000 1.225 42 A CA 0.307 52.033 52.037 -0.518 0.000 0.978 42 A CB 0.217 18.901 19.000 -0.527 0.000 1.142 42 A HN 0.811 nan 8.150 nan 0.000 0.552 43 D N -2.714 117.316 120.400 -0.617 0.000 3.948 43 D HA 0.002 4.642 4.640 -0.000 0.000 0.338 43 D C 0.852 177.007 176.300 -0.243 0.000 1.541 43 D CA 0.348 54.066 54.000 -0.470 0.000 0.973 43 D CB -0.553 40.080 40.800 -0.279 0.000 1.449 43 D HN -0.131 nan 8.370 nan 0.000 0.624 44 Q N -0.167 119.463 119.800 -0.283 0.000 2.369 44 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 44 Q C 0.125 175.922 176.000 -0.339 0.000 0.963 44 Q CA 0.590 56.113 55.803 -0.467 0.000 0.894 44 Q CB -0.136 27.948 28.738 -1.089 0.000 0.965 44 Q HN 0.254 nan 8.270 nan 0.000 0.475 45 R N 0.775 121.145 120.500 -0.216 0.000 2.679 45 R HA 0.217 4.557 4.340 -0.000 0.000 0.268 45 R C 1.272 177.523 176.300 -0.082 0.000 1.044 45 R CA 0.706 56.717 56.100 -0.149 0.000 1.105 45 R CB 0.217 30.418 30.300 -0.165 0.000 0.989 45 R HN 0.315 nan 8.270 nan 0.000 0.447 46 A N 3.913 126.723 122.820 -0.017 0.000 1.978 46 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 46 A C 0.382 178.101 177.584 0.224 0.000 1.170 46 A CA 1.520 53.615 52.037 0.096 0.000 0.636 46 A CB -0.207 18.892 19.000 0.166 0.000 0.810 46 A HN 0.772 nan 8.150 nan 0.000 0.448 47 W N -4.049 117.214 121.300 -0.062 0.000 3.275 47 W HA 0.692 5.352 4.660 -0.000 0.000 0.306 47 W C -0.563 175.947 176.519 -0.016 0.000 1.259 47 W CA -0.802 56.515 57.345 -0.047 0.000 1.194 47 W CB 0.567 29.977 29.460 -0.084 0.000 1.375 47 W HN -0.163 nan 8.180 nan 0.000 0.564 48 R N 1.014 121.503 120.500 -0.019 0.000 2.470 48 R HA 0.431 4.771 4.340 -0.000 0.000 0.210 48 R C 0.087 176.426 176.300 0.065 0.000 0.873 48 R CA 0.232 56.242 56.100 -0.149 0.000 1.015 48 R CB 1.060 31.314 30.300 -0.077 0.000 1.348 48 R HN 0.512 nan 8.270 nan 0.000 0.650 49 I N 0.761 121.538 120.570 0.345 0.000 2.533 49 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 49 I C -0.874 175.591 176.117 0.580 0.000 1.056 49 I CA -1.036 60.511 61.300 0.412 0.000 1.057 49 I CB 2.300 40.474 38.000 0.291 0.000 1.240 49 I HN -0.091 nan 8.210 nan 0.000 0.423 50 A N 5.997 129.092 122.820 0.458 0.000 2.355 50 A HA 0.864 5.183 4.320 -0.000 0.000 0.317 50 A C -1.087 176.589 177.584 0.155 0.000 1.094 50 A CA -0.525 51.663 52.037 0.252 0.000 0.764 50 A CB 1.625 20.627 19.000 0.003 0.000 1.230 50 A HN 0.410 nan 8.150 nan 0.000 0.448 51 V N 3.442 123.449 119.914 0.155 0.000 2.483 51 V HA 0.544 4.664 4.120 -0.000 0.000 0.297 51 V C -0.271 175.823 176.094 0.001 0.000 1.027 51 V CA -0.432 61.884 62.300 0.028 0.000 0.855 51 V CB 1.242 33.108 31.823 0.072 0.000 0.995 51 V HN 1.067 nan 8.190 nan 0.000 0.424 52 Q N 5.615 125.380 119.800 -0.059 0.000 2.451 52 Q HA 0.689 5.029 4.340 -0.000 0.000 0.281 52 Q C -2.994 172.973 176.000 -0.057 0.000 1.099 52 Q CA -2.362 53.418 55.803 -0.039 0.000 0.806 52 Q CB 3.106 31.829 28.738 -0.024 0.000 1.419 52 Q HN 0.410 nan 8.270 nan 0.000 0.427 53 P HA 0.325 nan 4.420 nan 0.000 0.271 53 P C -0.428 176.856 177.300 -0.028 0.000 1.216 53 P CA 0.326 63.410 63.100 -0.026 0.000 0.776 53 P CB 0.970 32.665 31.700 -0.007 0.000 0.881 54 G N 1.632 110.416 108.800 -0.027 0.000 2.442 54 G HA2 0.133 4.093 3.960 -0.000 0.000 0.296 54 G HA3 0.133 4.093 3.960 -0.000 0.000 0.296 54 G C 0.095 174.988 174.900 -0.011 0.000 1.564 54 G CA -0.423 44.666 45.100 -0.018 0.000 0.828 54 G HN 0.264 nan 8.290 nan 0.000 0.571 55 E N 0.623 120.822 120.200 -0.002 0.000 2.427 55 E HA 0.022 4.371 4.350 -0.000 0.000 0.196 55 E C 2.524 179.129 176.600 0.009 0.000 1.028 55 E CA 0.074 56.477 56.400 0.006 0.000 0.864 55 E CB 0.145 29.849 29.700 0.008 0.000 0.813 55 E HN 0.521 nan 8.360 nan 0.000 0.514 56 L N 0.859 122.084 121.223 0.004 0.000 2.013 56 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 56 L C 0.474 177.357 176.870 0.022 0.000 1.073 56 L CA 1.194 56.039 54.840 0.009 0.000 0.753 56 L CB -0.371 41.688 42.059 -0.001 0.000 0.890 56 L HN 0.096 nan 8.230 nan 0.000 0.432 57 D N 0.493 120.902 120.400 0.016 0.000 2.689 57 D HA -0.185 4.454 4.640 -0.000 0.000 0.237 57 D C -0.439 175.916 176.300 0.091 0.000 1.148 57 D CA 0.934 54.963 54.000 0.049 0.000 0.656 57 D CB -0.574 40.271 40.800 0.074 0.000 1.050 57 D HN 0.398 nan 8.370 nan 0.000 0.426 58 D N -1.021 119.425 120.400 0.078 0.000 2.665 58 D HA 0.284 4.924 4.640 -0.000 0.000 0.287 58 D C -0.983 175.364 176.300 0.078 0.000 1.266 58 D CA -0.720 53.353 54.000 0.122 0.000 0.830 58 D CB 0.919 41.753 40.800 0.057 0.000 1.356 58 D HN 0.007 nan 8.370 nan 0.000 0.437 59 L N 1.510 122.708 121.223 -0.042 0.000 2.477 59 L HA 0.453 4.793 4.340 -0.000 0.000 0.272 59 L C 0.920 177.578 176.870 -0.354 0.000 1.157 59 L CA 0.581 55.127 54.840 -0.492 0.000 0.889 59 L CB 0.552 42.288 42.059 -0.538 0.000 1.158 59 L HN 0.528 nan 8.230 nan 0.000 0.473 60 A N 5.334 127.880 122.820 -0.458 0.000 1.997 60 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 60 A C -0.183 177.372 177.584 -0.048 0.000 1.178 60 A CA 1.099 53.011 52.037 -0.208 0.000 0.698 60 A CB -0.185 18.729 19.000 -0.144 0.000 0.842 60 A HN 0.847 nan 8.150 nan 0.000 0.458 61 Y N -4.871 115.324 120.300 -0.174 0.000 2.702 61 Y HA 0.675 5.225 4.550 -0.000 0.000 0.336 61 Y C -0.803 175.031 175.900 -0.109 0.000 1.203 61 Y CA -1.443 56.609 58.100 -0.079 0.000 1.072 61 Y CB 0.466 38.944 38.460 0.030 0.000 1.327 61 Y HN 0.315 nan 8.280 nan 0.000 0.456 62 A N 0.842 123.760 122.820 0.163 0.000 2.422 62 A HA 0.808 5.128 4.320 -0.000 0.000 0.302 62 A C -0.483 177.140 177.584 0.065 0.000 1.041 62 A CA -0.471 51.603 52.037 0.062 0.000 0.708 62 A CB 1.150 20.160 19.000 0.016 0.000 1.257 62 A HN 1.621 nan 8.150 nan 0.000 0.414 63 G N 1.227 109.835 108.800 -0.321 0.000 2.319 63 G HA2 0.556 4.515 3.960 -0.000 0.000 0.308 63 G HA3 0.556 4.515 3.960 -0.000 0.000 0.308 63 G C -0.641 174.171 174.900 -0.146 0.000 1.117 63 G CA -0.388 44.306 45.100 -0.677 0.000 0.903 63 G HN 0.651 nan 8.290 nan 0.000 0.436 64 L N 2.211 123.474 121.223 0.067 0.000 2.298 64 L HA 0.435 4.774 4.340 -0.000 0.000 0.284 64 L C 0.314 177.048 176.870 -0.227 0.000 1.013 64 L CA -0.662 54.189 54.840 0.018 0.000 0.824 64 L CB 1.947 44.064 42.059 0.097 0.000 1.221 64 L HN 0.545 nan 8.230 nan 0.000 0.418 65 E N 2.711 122.665 120.200 -0.409 0.000 2.266 65 E HA 0.529 4.879 4.350 -0.000 0.000 0.277 65 E C -0.802 175.551 176.600 -0.412 0.000 1.018 65 E CA -0.654 55.279 56.400 -0.778 0.000 0.840 65 E CB 1.884 31.210 29.700 -0.622 0.000 1.082 65 E HN 0.427 nan 8.360 nan 0.000 0.395 66 V N 0.731 120.417 119.914 -0.380 0.000 3.204 66 V HA 0.396 4.516 4.120 -0.000 0.000 0.316 66 V C 0.078 176.095 176.094 -0.128 0.000 1.160 66 V CA -0.590 61.586 62.300 -0.208 0.000 1.044 66 V CB 1.758 33.481 31.823 -0.165 0.000 1.136 66 V HN 0.675 nan 8.190 nan 0.000 0.455 67 D N 0.754 121.102 120.400 -0.087 0.000 2.305 67 D HA 0.194 4.834 4.640 -0.000 0.000 0.206 67 D C 0.002 176.306 176.300 0.007 0.000 0.974 67 D CA 1.549 55.528 54.000 -0.034 0.000 0.871 67 D CB 0.188 40.959 40.800 -0.049 0.000 0.947 67 D HN 0.996 nan 8.370 nan 0.000 0.516 68 D N -2.694 117.664 120.400 -0.070 0.000 2.725 68 D HA 0.388 5.028 4.640 -0.000 0.000 0.292 68 D C 0.504 176.395 176.300 -0.682 0.000 1.288 68 D CA -0.502 53.375 54.000 -0.206 0.000 0.784 68 D CB 0.595 41.309 40.800 -0.143 0.000 1.308 68 D HN -0.172 nan 8.370 nan 0.000 0.429 69 A N 0.237 122.449 122.820 -1.013 0.000 1.908 69 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 69 A C 2.209 179.505 177.584 -0.481 0.000 1.181 69 A CA 2.745 54.124 52.037 -1.097 0.000 0.627 69 A CB -1.420 17.218 19.000 -0.603 0.000 0.818 69 A HN 0.846 nan 8.150 nan 0.000 0.445 70 A N -0.311 122.326 122.820 -0.305 0.000 1.933 70 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 70 A C 2.467 179.944 177.584 -0.179 0.000 1.175 70 A CA 1.984 53.909 52.037 -0.187 0.000 0.628 70 A CB -0.911 18.010 19.000 -0.131 0.000 0.814 70 A HN 1.073 nan 8.150 nan 0.000 0.444 71 A N -0.690 122.008 122.820 -0.202 0.000 1.969 71 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 71 A C 2.088 179.571 177.584 -0.169 0.000 1.169 71 A CA 1.584 53.520 52.037 -0.167 0.000 0.635 71 A CB -0.508 18.397 19.000 -0.159 0.000 0.810 71 A HN 0.586 nan 8.150 nan 0.000 0.445 72 L N -0.309 120.793 121.223 -0.203 0.000 2.093 72 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 72 L C 2.125 178.915 176.870 -0.132 0.000 1.085 72 L CA 1.905 56.658 54.840 -0.146 0.000 0.755 72 L CB -0.363 41.633 42.059 -0.105 0.000 0.904 72 L HN 0.322 nan 8.230 nan 0.000 0.435 73 E N -0.314 119.807 120.200 -0.131 0.000 2.152 73 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 73 E C 2.323 178.864 176.600 -0.098 0.000 0.983 73 E CA 0.749 57.094 56.400 -0.092 0.000 0.818 73 E CB -0.198 29.458 29.700 -0.073 0.000 0.758 73 E HN 0.534 nan 8.360 nan 0.000 0.467 74 R N -0.085 120.349 120.500 -0.110 0.000 2.092 74 R HA 0.006 4.345 4.340 -0.000 0.000 0.231 74 R C 2.244 178.467 176.300 -0.128 0.000 1.119 74 R CA 0.934 56.971 56.100 -0.104 0.000 0.970 74 R CB -0.102 30.136 30.300 -0.103 0.000 0.864 74 R HN 0.141 nan 8.270 nan 0.000 0.440 75 M N -0.033 119.473 119.600 -0.156 0.000 2.175 75 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 75 M C 2.412 178.550 176.300 -0.270 0.000 1.063 75 M CA 1.261 56.444 55.300 -0.194 0.000 1.119 75 M CB -1.015 31.469 32.600 -0.192 0.000 1.377 75 M HN 0.130 nan 8.290 nan 0.000 0.415 76 A N 0.646 123.290 122.820 -0.294 0.000 1.883 76 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 76 A C 1.906 179.371 177.584 -0.198 0.000 1.186 76 A CA 2.153 53.935 52.037 -0.424 0.000 0.624 76 A CB -0.839 18.041 19.000 -0.200 0.000 0.822 76 A HN 0.396 nan 8.150 nan 0.000 0.444 77 D N -0.280 120.060 120.400 -0.099 0.000 2.123 77 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 77 D C 1.957 178.228 176.300 -0.048 0.000 0.992 77 D CA 1.519 55.496 54.000 -0.037 0.000 0.833 77 D CB -0.287 40.489 40.800 -0.040 0.000 0.954 77 D HN 0.529 nan 8.370 nan 0.000 0.455 78 K N 0.133 120.476 120.400 -0.095 0.000 2.097 78 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 78 K C 2.320 178.870 176.600 -0.082 0.000 1.049 78 K CA 0.543 56.774 56.287 -0.094 0.000 0.933 78 K CB -0.117 32.306 32.500 -0.128 0.000 0.717 78 K HN 0.162 nan 8.250 nan 0.000 0.442 79 L N 0.594 121.746 121.223 -0.119 0.000 2.093 79 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 79 L C 2.516 179.451 176.870 0.108 0.000 1.085 79 L CA 1.185 55.997 54.840 -0.046 0.000 0.755 79 L CB -0.399 41.551 42.059 -0.182 0.000 0.904 79 L HN 0.168 nan 8.230 nan 0.000 0.435 80 R N -0.045 120.549 120.500 0.156 0.000 2.070 80 R HA -0.194 4.146 4.340 -0.000 0.000 0.233 80 R C 2.293 178.640 176.300 0.078 0.000 1.137 80 R CA 1.535 57.740 56.100 0.175 0.000 0.945 80 R CB -0.416 29.982 30.300 0.163 0.000 0.845 80 R HN 0.461 nan 8.270 nan 0.000 0.430 81 Q N -0.087 119.735 119.800 0.037 0.000 2.181 81 Q HA -0.100 4.240 4.340 -0.000 0.000 0.205 81 Q C 1.888 177.894 176.000 0.009 0.000 0.980 81 Q CA 1.581 57.392 55.803 0.013 0.000 0.862 81 Q CB -0.017 28.717 28.738 -0.007 0.000 0.905 81 Q HN 0.368 nan 8.270 nan 0.000 0.429 82 A N -0.284 122.541 122.820 0.009 0.000 2.178 82 A HA 0.289 4.609 4.320 -0.000 0.000 0.211 82 A C 1.501 179.103 177.584 0.030 0.000 1.157 82 A CA 0.710 52.751 52.037 0.007 0.000 0.780 82 A CB -0.194 18.795 19.000 -0.019 0.000 0.828 82 A HN 0.437 nan 8.150 nan 0.000 0.476 83 G N -1.118 107.710 108.800 0.047 0.000 2.147 83 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 83 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 83 G C 0.077 175.017 174.900 0.067 0.000 1.005 83 G CA 0.218 45.347 45.100 0.048 0.000 0.713 83 G HN 0.778 nan 8.290 nan 0.000 0.515 84 V N 0.955 120.935 119.914 0.110 0.000 2.432 84 V HA 0.677 4.797 4.120 -0.000 0.000 0.275 84 V C 1.048 177.258 176.094 0.193 0.000 1.043 84 V CA -0.240 62.144 62.300 0.140 0.000 0.925 84 V CB 1.237 33.168 31.823 0.181 0.000 0.985 84 V HN 1.053 nan 8.190 nan 0.000 0.466 85 A N 6.258 129.150 122.820 0.120 0.000 2.425 85 A HA 0.743 5.063 4.320 -0.000 0.000 0.249 85 A C -0.518 177.188 177.584 0.203 0.000 1.084 85 A CA 0.024 52.110 52.037 0.082 0.000 0.781 85 A CB -0.026 18.979 19.000 0.008 0.000 1.019 85 A HN 1.130 nan 8.150 nan 0.000 0.490 86 F N -0.516 119.442 119.950 0.014 0.000 2.693 86 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 86 F C -0.399 175.411 175.800 0.017 0.000 1.129 86 F CA -0.308 57.705 58.000 0.021 0.000 0.948 86 F CB 1.389 40.407 39.000 0.029 0.000 1.315 86 F HN 0.678 nan 8.300 nan 0.000 0.447 87 T N -0.549 114.114 114.554 0.182 0.000 2.893 87 T HA 0.598 4.948 4.350 -0.000 0.000 0.293 87 T C -0.913 173.915 174.700 0.213 0.000 1.027 87 T CA -1.058 61.088 62.100 0.076 0.000 0.988 87 T CB 1.818 70.694 68.868 0.013 0.000 1.043 87 T HN 0.923 nan 8.240 nan 0.000 0.461 88 R N 1.230 121.836 120.500 0.177 0.000 2.389 88 R HA 0.517 4.857 4.340 -0.000 0.000 0.295 88 R C 1.090 177.452 176.300 0.104 0.000 1.075 88 R CA -0.409 55.795 56.100 0.173 0.000 1.005 88 R CB 0.623 31.017 30.300 0.155 0.000 0.987 88 R HN 0.919 nan 8.270 nan 0.000 0.452 89 G N 2.273 111.132 108.800 0.100 0.000 2.432 89 G HA2 0.001 3.961 3.960 -0.000 0.000 0.239 89 G HA3 0.001 3.961 3.960 -0.000 0.000 0.239 89 G C -0.235 174.692 174.900 0.045 0.000 1.291 89 G CA -0.583 44.553 45.100 0.060 0.000 0.863 89 G HN 0.703 nan 8.290 nan 0.000 0.560 90 D N 0.504 120.917 120.400 0.022 0.000 2.433 90 D HA 0.129 4.769 4.640 -0.000 0.000 0.255 90 D C 1.259 177.563 176.300 0.007 0.000 1.226 90 D CA -0.680 53.328 54.000 0.014 0.000 1.015 90 D CB 0.611 41.413 40.800 0.002 0.000 1.091 90 D HN 0.348 nan 8.370 nan 0.000 0.527 91 E N -0.104 120.098 120.200 0.003 0.000 2.085 91 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 91 E C 1.935 178.526 176.600 -0.016 0.000 0.994 91 E CA 2.084 58.483 56.400 -0.002 0.000 0.801 91 E CB -0.717 28.982 29.700 -0.002 0.000 0.743 91 E HN 0.523 nan 8.360 nan 0.000 0.453 92 A N 0.170 122.976 122.820 -0.022 0.000 1.902 92 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 92 A C 2.192 179.745 177.584 -0.053 0.000 1.181 92 A CA 1.521 53.535 52.037 -0.038 0.000 0.623 92 A CB -0.760 18.217 19.000 -0.038 0.000 0.818 92 A HN 0.380 nan 8.150 nan 0.000 0.443 93 L N -0.621 120.575 121.223 -0.046 0.000 2.056 93 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 93 L C 2.497 179.333 176.870 -0.056 0.000 1.078 93 L CA 1.915 56.718 54.840 -0.063 0.000 0.749 93 L CB -0.499 41.532 42.059 -0.047 0.000 0.901 93 L HN 0.427 nan 8.230 nan 0.000 0.433 94 M N -1.389 118.195 119.600 -0.026 0.000 2.159 94 M HA -0.252 4.228 4.480 -0.000 0.000 0.263 94 M C 2.223 178.503 176.300 -0.034 0.000 1.063 94 M CA 1.748 57.038 55.300 -0.016 0.000 1.110 94 M CB -0.380 32.219 32.600 -0.002 0.000 1.374 94 M HN 0.368 nan 8.290 nan 0.000 0.411 95 Q N -0.339 119.435 119.800 -0.043 0.000 2.123 95 Q HA -0.227 4.113 4.340 -0.000 0.000 0.199 95 Q C 2.044 177.992 176.000 -0.088 0.000 0.966 95 Q CA 1.348 57.120 55.803 -0.052 0.000 0.845 95 Q CB -0.166 28.544 28.738 -0.048 0.000 0.907 95 Q HN 0.470 nan 8.270 nan 0.000 0.439 96 Q N 0.795 120.526 119.800 -0.116 0.000 2.079 96 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 96 Q C 1.704 177.549 176.000 -0.259 0.000 0.974 96 Q CA 1.359 57.048 55.803 -0.191 0.000 0.840 96 Q CB 0.185 28.805 28.738 -0.196 0.000 0.898 96 Q HN 0.056 nan 8.270 nan 0.000 0.430 97 R N 0.655 121.054 120.500 -0.169 0.000 2.275 97 R HA 0.092 4.432 4.340 -0.000 0.000 0.199 97 R C 0.004 176.383 176.300 0.132 0.000 0.989 97 R CA 0.580 56.635 56.100 -0.075 0.000 1.016 97 R CB -0.006 30.260 30.300 -0.056 0.000 0.918 97 R HN 0.325 nan 8.270 nan 0.000 0.473 98 K N 0.329 120.751 120.400 0.036 0.000 3.239 98 K HA -0.124 4.196 4.320 -0.000 0.000 0.270 98 K C -0.232 176.395 176.600 0.045 0.000 1.049 98 K CA 0.738 57.064 56.287 0.065 0.000 0.769 98 K CB -2.001 30.591 32.500 0.153 0.000 1.305 98 K HN 0.205 nan 8.250 nan 0.000 0.469 99 V N -3.727 116.190 119.914 0.006 0.000 3.102 99 V HA 0.505 4.624 4.120 -0.000 0.000 0.312 99 V C 1.045 177.089 176.094 -0.084 0.000 1.135 99 V CA -1.214 61.078 62.300 -0.013 0.000 1.022 99 V CB 2.030 33.881 31.823 0.046 0.000 1.056 99 V HN 0.210 nan 8.190 nan 0.000 0.436 100 M N 1.273 120.723 119.600 -0.251 0.000 2.509 100 M HA 0.488 4.968 4.480 -0.000 0.000 0.250 100 M C 0.789 176.931 176.300 -0.264 0.000 1.132 100 M CA 1.152 56.239 55.300 -0.355 0.000 1.080 100 M CB 0.659 32.869 32.600 -0.651 0.000 1.408 100 M HN 1.039 nan 8.290 nan 0.000 0.484 101 G N 1.170 109.864 108.800 -0.178 0.000 2.596 101 G HA2 0.567 4.527 3.960 -0.000 0.000 0.296 101 G HA3 0.567 4.527 3.960 -0.000 0.000 0.296 101 G C -1.900 173.123 174.900 0.206 0.000 1.513 101 G CA -0.827 44.344 45.100 0.119 0.000 0.851 101 G HN 0.242 nan 8.290 nan 0.000 0.548 102 L N -1.088 120.250 121.223 0.191 0.000 2.653 102 L HA 0.889 5.229 4.340 -0.000 0.000 0.257 102 L C -1.762 175.205 176.870 0.162 0.000 0.969 102 L CA -1.368 53.592 54.840 0.200 0.000 0.869 102 L CB 1.873 44.059 42.059 0.212 0.000 1.439 102 L HN 0.469 nan 8.230 nan 0.000 0.414 103 L N 1.511 122.821 121.223 0.144 0.000 2.341 103 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 103 L C -0.882 176.078 176.870 0.150 0.000 1.005 103 L CA -0.554 54.373 54.840 0.144 0.000 0.818 103 L CB 1.951 44.005 42.059 -0.007 0.000 1.259 103 L HN 0.657 nan 8.230 nan 0.000 0.418 104 C N 4.814 124.223 119.300 0.182 0.000 2.295 104 C HA 0.797 5.257 4.460 -0.000 0.000 0.331 104 C C 0.294 175.390 174.990 0.175 0.000 1.280 104 C CA -0.563 58.543 59.018 0.146 0.000 1.746 104 C CB 0.406 28.207 27.740 0.102 0.000 2.328 104 C HN 0.741 nan 8.230 nan 0.000 0.521 105 L N 2.028 123.340 121.223 0.147 0.000 2.656 105 L HA 0.752 5.091 4.340 -0.000 0.000 0.252 105 L C -1.322 175.605 176.870 0.095 0.000 1.129 105 L CA -0.794 54.132 54.840 0.144 0.000 0.962 105 L CB 1.344 43.511 42.059 0.181 0.000 1.565 105 L HN 0.486 nan 8.230 nan 0.000 0.389 106 Q N 0.253 120.082 119.800 0.049 0.000 2.423 106 Q HA 0.357 4.697 4.340 -0.000 0.000 0.278 106 Q C -1.720 174.177 176.000 -0.172 0.000 1.097 106 Q CA -0.916 54.874 55.803 -0.021 0.000 0.809 106 Q CB 2.617 31.329 28.738 -0.043 0.000 1.391 106 Q HN 0.775 nan 8.270 nan 0.000 0.428 107 D N 0.335 120.570 120.400 -0.274 0.000 2.411 107 D HA 0.120 4.760 4.640 -0.000 0.000 0.251 107 D C -1.923 173.946 176.300 -0.718 0.000 1.201 107 D CA -1.755 51.765 54.000 -0.801 0.000 0.996 107 D CB 0.184 40.674 40.800 -0.517 0.000 1.101 107 D HN 0.131 nan 8.370 nan 0.000 0.504 108 P HA -0.021 nan 4.420 nan 0.000 0.226 108 P C -0.025 176.655 177.300 -1.032 0.000 1.146 108 P CA 1.082 63.576 63.100 -1.009 0.000 0.773 108 P CB -0.124 30.791 31.700 -1.308 0.000 0.772 109 F N -2.757 117.094 119.950 -0.164 0.000 2.805 109 F HA 0.478 5.005 4.527 -0.000 0.000 0.317 109 F C 1.538 177.302 175.800 -0.060 0.000 1.146 109 F CA -0.004 57.946 58.000 -0.085 0.000 1.265 109 F CB 0.149 39.117 39.000 -0.055 0.000 0.992 109 F HN -0.081 nan 8.300 nan 0.000 0.511 110 G N 0.798 109.597 108.800 -0.001 0.000 2.176 110 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 110 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 110 G C -0.141 174.777 174.900 0.029 0.000 0.986 110 G CA -0.280 44.829 45.100 0.015 0.000 0.643 110 G HN 0.248 nan 8.290 nan 0.000 0.522 111 L N 2.792 124.043 121.223 0.046 0.000 2.369 111 L HA 0.612 4.952 4.340 -0.000 0.000 0.279 111 L C -2.002 174.904 176.870 0.060 0.000 1.108 111 L CA -2.235 52.639 54.840 0.057 0.000 0.852 111 L CB 0.357 42.477 42.059 0.101 0.000 1.169 111 L HN -0.081 nan 8.230 nan 0.000 0.452 112 P HA 0.214 nan 4.420 nan 0.000 0.271 112 P C -1.087 176.301 177.300 0.147 0.000 1.220 112 P CA 0.176 63.337 63.100 0.103 0.000 0.768 112 P CB 0.606 32.379 31.700 0.123 0.000 0.848 113 L N 3.269 124.582 121.223 0.149 0.000 2.362 113 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 113 L C 0.378 177.347 176.870 0.165 0.000 1.002 113 L CA -0.560 54.388 54.840 0.180 0.000 0.818 113 L CB 2.097 44.278 42.059 0.203 0.000 1.298 113 L HN 0.256 nan 8.230 nan 0.000 0.420 114 E N 3.608 123.911 120.200 0.173 0.000 2.255 114 E HA 0.443 4.793 4.350 -0.000 0.000 0.256 114 E C -1.117 175.603 176.600 0.201 0.000 0.887 114 E CA -0.365 56.144 56.400 0.181 0.000 0.782 114 E CB 2.450 32.283 29.700 0.222 0.000 1.214 114 E HN 0.419 nan 8.360 nan 0.000 0.417 115 I N 4.448 125.113 120.570 0.158 0.000 2.342 115 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 115 I C -0.444 175.783 176.117 0.183 0.000 1.010 115 I CA -0.556 60.806 61.300 0.104 0.000 1.308 115 I CB -0.019 37.983 38.000 0.004 0.000 1.400 115 I HN 0.507 nan 8.210 nan 0.000 0.488 116 Y N 6.326 126.664 120.300 0.062 0.000 2.677 116 Y HA 0.754 5.303 4.550 -0.000 0.000 0.334 116 Y C -1.256 174.753 175.900 0.182 0.000 1.154 116 Y CA -1.593 56.582 58.100 0.125 0.000 1.070 116 Y CB 1.185 39.726 38.460 0.135 0.000 1.294 116 Y HN 0.508 nan 8.280 nan 0.000 0.475 117 Y N -1.186 119.191 120.300 0.128 0.000 2.625 117 Y HA 0.698 5.248 4.550 -0.000 0.000 0.338 117 Y C 0.152 176.172 175.900 0.200 0.000 1.123 117 Y CA -1.565 56.554 58.100 0.031 0.000 1.046 117 Y CB 1.747 40.193 38.460 -0.024 0.000 1.299 117 Y HN 1.452 nan 8.280 nan 0.000 0.464 118 G N 2.362 111.148 108.800 -0.023 0.000 2.326 118 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.286 118 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.286 118 G C -2.707 172.195 174.900 0.004 0.000 1.096 118 G CA -0.377 44.648 45.100 -0.126 0.000 1.003 118 G HN 0.666 nan 8.290 nan 0.000 0.503 119 P HA 0.503 nan 4.420 nan 0.000 0.274 119 P C 0.265 177.606 177.300 0.067 0.000 1.237 119 P CA 0.317 63.493 63.100 0.127 0.000 0.793 119 P CB 1.055 32.881 31.700 0.210 0.000 0.977 120 A N 2.225 125.075 122.820 0.049 0.000 2.366 120 A HA 0.323 4.643 4.320 -0.000 0.000 0.272 120 A C 0.147 177.754 177.584 0.039 0.000 1.135 120 A CA -0.285 51.788 52.037 0.059 0.000 0.804 120 A CB -0.092 18.954 19.000 0.077 0.000 1.064 120 A HN 0.543 nan 8.150 nan 0.000 0.499 121 E N 0.971 121.205 120.200 0.056 0.000 2.227 121 E HA 0.562 4.911 4.350 -0.000 0.000 0.268 121 E C -0.797 175.834 176.600 0.051 0.000 0.907 121 E CA -0.556 55.843 56.400 -0.002 0.000 0.786 121 E CB 2.119 31.828 29.700 0.016 0.000 1.191 121 E HN 0.648 nan 8.360 nan 0.000 0.411 122 I N -0.396 120.140 120.570 -0.056 0.000 2.926 122 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 122 I C -0.252 175.824 176.117 -0.069 0.000 1.463 122 I CA -0.502 60.804 61.300 0.010 0.000 0.892 122 I CB 0.011 37.951 38.000 -0.100 0.000 1.874 122 I HN 0.462 nan 8.210 nan 0.000 0.620 123 F N 2.372 122.381 119.950 0.098 0.000 2.408 123 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 123 F C 2.675 178.524 175.800 0.082 0.000 1.090 123 F CA 1.384 59.434 58.000 0.083 0.000 1.427 123 F CB -0.178 38.881 39.000 0.098 0.000 1.070 123 F HN 0.626 nan 8.300 nan 0.000 0.549 124 H N -0.573 118.623 119.070 0.210 0.000 2.555 124 H HA 0.115 4.671 4.556 -0.000 0.000 0.269 124 H C -0.186 175.203 175.328 0.102 0.000 0.988 124 H CA 0.712 56.842 56.048 0.137 0.000 1.178 124 H CB -0.489 29.334 29.762 0.101 0.000 1.373 124 H HN 0.327 nan 8.280 nan 0.000 0.588 125 E N 3.034 123.038 120.200 -0.327 0.000 3.303 125 E HA 0.235 4.585 4.350 -0.000 0.000 0.215 125 E C -2.562 174.000 176.600 -0.063 0.000 1.181 125 E CA -2.128 54.147 56.400 -0.208 0.000 0.998 125 E CB 1.403 30.917 29.700 -0.310 0.000 1.312 125 E HN 0.372 nan 8.360 nan 0.000 0.412 126 P HA -0.127 nan 4.420 nan 0.000 0.265 126 P C -0.082 177.282 177.300 0.106 0.000 1.187 126 P CA -0.062 63.093 63.100 0.092 0.000 0.766 126 P CB 0.428 32.195 31.700 0.113 0.000 0.820 127 F N 4.264 124.217 119.950 0.004 0.000 2.623 127 F HA 0.147 4.674 4.527 -0.000 0.000 0.383 127 F C -0.269 175.560 175.800 0.049 0.000 1.077 127 F CA 0.048 58.063 58.000 0.026 0.000 1.268 127 F CB 0.057 39.085 39.000 0.047 0.000 1.053 127 F HN 0.164 nan 8.300 nan 0.000 0.571 128 L N 9.708 130.491 121.223 -0.732 0.000 2.446 128 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 128 L C -2.552 173.860 176.870 -0.763 0.000 0.975 128 L CA -2.211 52.260 54.840 -0.616 0.000 0.848 128 L CB 1.309 43.218 42.059 -0.250 0.000 1.225 128 L HN 0.412 nan 8.230 nan 0.000 0.410 129 P HA 0.186 nan 4.420 nan 0.000 0.272 129 P C -0.258 176.965 177.300 -0.128 0.000 1.223 129 P CA -0.114 62.785 63.100 -0.336 0.000 0.784 129 P CB 1.083 32.731 31.700 -0.088 0.000 0.923 130 S N 0.031 115.721 115.700 -0.016 0.000 2.558 130 S HA 0.322 4.792 4.470 -0.000 0.000 0.217 130 S C 0.804 175.392 174.600 -0.020 0.000 0.975 130 S CA 0.207 58.400 58.200 -0.012 0.000 0.912 130 S CB -0.013 63.199 63.200 0.021 0.000 0.776 130 S HN 0.774 nan 8.310 nan 0.000 0.526 131 A N 1.515 124.335 122.820 -0.000 0.000 2.593 131 A HA 0.695 5.014 4.320 -0.000 0.000 0.290 131 A C -3.203 174.372 177.584 -0.015 0.000 1.126 131 A CA -1.884 50.141 52.037 -0.021 0.000 0.695 131 A CB 0.407 19.397 19.000 -0.017 0.000 1.290 131 A HN -0.056 nan 8.150 nan 0.000 0.414 132 P HA 0.317 nan 4.420 nan 0.000 0.267 132 P C -0.956 176.339 177.300 -0.008 0.000 1.328 132 P CA 0.413 63.459 63.100 -0.090 0.000 0.990 132 P CB 0.467 32.019 31.700 -0.247 0.000 1.168 133 V N 2.984 122.922 119.914 0.040 0.000 2.711 133 V HA 0.212 4.332 4.120 -0.000 0.000 0.304 133 V C 1.214 177.326 176.094 0.031 0.000 1.097 133 V CA -0.157 62.178 62.300 0.059 0.000 0.906 133 V CB 2.105 33.977 31.823 0.082 0.000 1.015 133 V HN 0.431 nan 8.190 nan 0.000 0.427 134 S N 4.389 120.100 115.700 0.019 0.000 2.474 134 S HA 0.444 4.914 4.470 -0.000 0.000 0.235 134 S C 0.860 175.498 174.600 0.062 0.000 0.997 134 S CA 0.757 58.982 58.200 0.043 0.000 0.949 134 S CB -0.177 63.051 63.200 0.047 0.000 0.766 134 S HN 2.393 nan 8.310 nan 0.000 0.517 135 G N -0.485 108.280 108.800 -0.059 0.000 2.361 135 G HA2 0.364 4.324 3.960 -0.000 0.000 0.305 135 G HA3 0.364 4.324 3.960 -0.000 0.000 0.305 135 G C -1.398 173.249 174.900 -0.421 0.000 1.367 135 G CA -1.119 43.949 45.100 -0.054 0.000 0.951 135 G HN 0.179 nan 8.290 nan 0.000 0.615 136 F N -0.752 119.181 119.950 -0.030 0.000 2.556 136 F HA 0.656 5.183 4.527 -0.000 0.000 0.327 136 F C 0.623 176.386 175.800 -0.063 0.000 1.059 136 F CA -0.999 56.959 58.000 -0.070 0.000 0.953 136 F CB 2.441 41.365 39.000 -0.126 0.000 1.227 136 F HN 0.279 nan 8.300 nan 0.000 0.478 137 V N 1.902 121.887 119.914 0.118 0.000 2.368 137 V HA 0.323 4.443 4.120 -0.000 0.000 0.266 137 V C 0.255 176.372 176.094 0.040 0.000 1.045 137 V CA 0.187 62.517 62.300 0.050 0.000 0.899 137 V CB 0.253 32.081 31.823 0.008 0.000 1.006 137 V HN 1.072 nan 8.190 nan 0.000 0.470 138 T N 1.740 116.307 114.554 0.022 0.000 2.977 138 T HA 0.624 4.974 4.350 -0.000 0.000 0.152 138 T C 1.210 175.908 174.700 -0.003 0.000 0.867 138 T CA 0.736 62.837 62.100 0.001 0.000 0.917 138 T CB -0.089 68.768 68.868 -0.019 0.000 2.051 138 T HN 1.315 nan 8.240 nan 0.000 0.350 139 G N 2.014 110.814 108.800 0.000 0.000 2.634 139 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.309 139 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.309 139 G C 0.375 175.274 174.900 -0.001 0.000 1.265 139 G CA 0.844 45.950 45.100 0.010 0.000 0.998 139 G HN 0.660 nan 8.290 nan 0.000 0.551 140 D N 0.940 121.337 120.400 -0.005 0.000 2.309 140 D HA -0.010 4.629 4.640 -0.000 0.000 0.212 140 D C 2.420 178.700 176.300 -0.032 0.000 0.968 140 D CA 1.250 55.239 54.000 -0.019 0.000 0.882 140 D CB -0.061 40.727 40.800 -0.020 0.000 0.918 140 D HN 0.619 nan 8.370 nan 0.000 0.503 141 Q N -0.062 119.721 119.800 -0.030 0.000 2.403 141 Q HA 0.293 4.633 4.340 -0.000 0.000 0.203 141 Q C 0.995 176.980 176.000 -0.025 0.000 0.932 141 Q CA 0.162 55.943 55.803 -0.037 0.000 0.945 141 Q CB 0.653 29.364 28.738 -0.044 0.000 1.045 141 Q HN 0.187 nan 8.270 nan 0.000 0.511 142 G N 1.403 110.192 108.800 -0.017 0.000 2.750 142 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.228 142 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.228 142 G C 0.268 175.167 174.900 -0.001 0.000 1.367 142 G CA -0.167 44.930 45.100 -0.005 0.000 0.871 142 G HN 0.257 nan 8.290 nan 0.000 0.560 143 I N 1.174 121.751 120.570 0.010 0.000 2.394 143 I HA 0.401 4.571 4.170 -0.000 0.000 0.251 143 I C 1.791 177.927 176.117 0.032 0.000 1.136 143 I CA 3.158 64.461 61.300 0.004 0.000 1.425 143 I CB -0.556 37.451 38.000 0.012 0.000 1.079 143 I HN 2.076 nan 8.210 nan 0.000 0.425 144 G N -1.072 107.763 108.800 0.058 0.000 2.534 144 G HA2 0.529 4.489 3.960 -0.000 0.000 0.142 144 G HA3 0.529 4.489 3.960 -0.000 0.000 0.142 144 G C -1.386 173.567 174.900 0.088 0.000 1.178 144 G CA 0.008 45.150 45.100 0.071 0.000 1.037 144 G HN 0.697 nan 8.290 nan 0.000 0.474 145 A N -1.257 121.654 122.820 0.153 0.000 2.588 145 A HA 1.063 5.383 4.320 -0.000 0.000 0.290 145 A C -1.266 176.513 177.584 0.326 0.000 1.136 145 A CA 0.070 52.184 52.037 0.128 0.000 0.681 145 A CB 1.280 20.266 19.000 -0.023 0.000 1.282 145 A HN 2.297 nan 8.150 nan 0.000 0.421 146 F N -1.887 118.127 119.950 0.107 0.000 2.668 146 F HA 0.742 5.268 4.527 -0.000 0.000 0.309 146 F C -1.387 174.384 175.800 -0.048 0.000 1.117 146 F CA -1.204 56.833 58.000 0.060 0.000 0.951 146 F CB 1.313 40.383 39.000 0.117 0.000 1.323 146 F HN 0.329 nan 8.300 nan 0.000 0.451 147 V N 2.734 122.691 119.914 0.070 0.000 2.347 147 V HA 0.528 4.648 4.120 -0.000 0.000 0.280 147 V C -0.295 175.888 176.094 0.147 0.000 1.021 147 V CA -0.518 61.753 62.300 -0.049 0.000 0.847 147 V CB 1.031 32.791 31.823 -0.104 0.000 0.990 147 V HN 0.778 nan 8.190 nan 0.000 0.444 148 R N 4.197 124.715 120.500 0.030 0.000 2.254 148 R HA 0.441 4.781 4.340 -0.000 0.000 0.318 148 R C -0.687 175.592 176.300 -0.034 0.000 1.031 148 R CA -0.068 56.089 56.100 0.094 0.000 0.905 148 R CB 0.447 30.764 30.300 0.028 0.000 1.050 148 R HN 0.711 nan 8.270 nan 0.000 0.456 149 C N 5.605 124.926 119.300 0.036 0.000 2.514 149 C HA 0.564 5.023 4.460 -0.000 0.000 0.392 149 C C -0.053 174.860 174.990 -0.129 0.000 1.294 149 C CA -0.586 58.414 59.018 -0.029 0.000 1.957 149 C CB -0.241 27.552 27.740 0.088 0.000 2.541 149 C HN 0.648 nan 8.230 nan 0.000 0.569 150 V N 2.267 122.023 119.914 -0.262 0.000 2.925 150 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 150 V C -2.630 173.156 176.094 -0.513 0.000 1.104 150 V CA -1.716 60.280 62.300 -0.507 0.000 0.954 150 V CB 1.800 33.330 31.823 -0.489 0.000 1.022 150 V HN 0.542 nan 8.190 nan 0.000 0.427 151 P HA 0.177 nan 4.420 nan 0.000 0.231 151 P C -0.245 176.871 177.300 -0.305 0.000 1.168 151 P CA 1.036 63.886 63.100 -0.416 0.000 0.779 151 P CB 0.253 31.733 31.700 -0.367 0.000 0.844 152 D N -1.687 118.487 120.400 -0.376 0.000 2.323 152 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 152 D C 0.603 176.867 176.300 -0.059 0.000 1.347 152 D CA -0.112 53.831 54.000 -0.096 0.000 0.988 152 D CB 0.663 41.529 40.800 0.110 0.000 1.314 152 D HN -0.292 nan 8.370 nan 0.000 0.564 153 T N 1.309 115.788 114.554 -0.126 0.000 2.746 153 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 153 T C 1.884 176.493 174.700 -0.152 0.000 1.039 153 T CA 1.672 63.660 62.100 -0.187 0.000 1.142 153 T CB 0.081 68.786 68.868 -0.272 0.000 0.866 153 T HN 0.517 nan 8.240 nan 0.000 0.444 154 A N 1.562 124.323 122.820 -0.099 0.000 1.883 154 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 154 A C 2.228 179.824 177.584 0.019 0.000 1.186 154 A CA 2.069 54.074 52.037 -0.054 0.000 0.624 154 A CB -0.554 18.435 19.000 -0.018 0.000 0.822 154 A HN 0.489 nan 8.150 nan 0.000 0.444 155 K N -0.480 119.966 120.400 0.077 0.000 2.057 155 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 155 K C 2.165 178.869 176.600 0.173 0.000 1.050 155 K CA 1.190 57.552 56.287 0.124 0.000 0.935 155 K CB -0.329 32.282 32.500 0.186 0.000 0.715 155 K HN 0.358 nan 8.250 nan 0.000 0.439 156 A N 1.143 124.120 122.820 0.263 0.000 1.902 156 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 156 A C 2.134 179.896 177.584 0.295 0.000 1.181 156 A CA 1.389 53.635 52.037 0.349 0.000 0.623 156 A CB -0.416 18.774 19.000 0.318 0.000 0.818 156 A HN 0.290 nan 8.150 nan 0.000 0.443 157 M N -0.358 119.308 119.600 0.109 0.000 2.080 157 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 157 M C 2.526 178.892 176.300 0.110 0.000 1.068 157 M CA 1.729 57.066 55.300 0.061 0.000 1.109 157 M CB -1.383 31.177 32.600 -0.066 0.000 1.342 157 M HN 0.505 nan 8.290 nan 0.000 0.405 158 A N -0.570 122.308 122.820 0.097 0.000 1.933 158 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 158 A C 2.094 179.730 177.584 0.085 0.000 1.175 158 A CA 1.446 53.528 52.037 0.074 0.000 0.628 158 A CB -1.017 18.017 19.000 0.058 0.000 0.814 158 A HN 0.474 nan 8.150 nan 0.000 0.444 159 F N -0.915 119.015 119.950 -0.034 0.000 2.084 159 F HA -0.140 4.387 4.527 -0.000 0.000 0.296 159 F C 2.129 177.841 175.800 -0.146 0.000 1.111 159 F CA 1.743 59.665 58.000 -0.130 0.000 1.224 159 F CB -0.371 38.486 39.000 -0.237 0.000 0.991 159 F HN 0.261 nan 8.300 nan 0.000 0.471 160 Y N 0.814 121.168 120.300 0.089 0.000 2.242 160 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 160 Y C 2.857 178.758 175.900 0.002 0.000 1.137 160 Y CA 1.996 60.072 58.100 -0.038 0.000 1.181 160 Y CB -1.009 37.377 38.460 -0.123 0.000 0.989 160 Y HN 0.264 nan 8.280 nan 0.000 0.527 161 T N -2.851 111.775 114.554 0.120 0.000 2.837 161 T HA -0.065 4.285 4.350 -0.000 0.000 0.248 161 T C 1.597 176.290 174.700 -0.012 0.000 1.033 161 T CA 1.191 63.336 62.100 0.075 0.000 1.150 161 T CB -0.416 68.485 68.868 0.055 0.000 0.865 161 T HN 0.304 nan 8.240 nan 0.000 0.425 162 E N 0.833 121.008 120.200 -0.042 0.000 2.107 162 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 162 E C 2.354 178.875 176.600 -0.132 0.000 0.982 162 E CA 0.964 57.323 56.400 -0.068 0.000 0.809 162 E CB -0.122 29.551 29.700 -0.044 0.000 0.756 162 E HN 0.348 nan 8.360 nan 0.000 0.459 163 V N 0.831 120.599 119.914 -0.243 0.000 2.436 163 V HA -0.091 4.029 4.120 -0.000 0.000 0.240 163 V C 2.026 177.915 176.094 -0.341 0.000 1.040 163 V CA 1.008 63.098 62.300 -0.351 0.000 1.052 163 V CB -0.145 31.306 31.823 -0.620 0.000 0.707 163 V HN 0.206 nan 8.190 nan 0.000 0.469 164 L N 0.358 121.367 121.223 -0.357 0.000 2.509 164 L HA 0.330 4.670 4.340 -0.000 0.000 0.222 164 L C 1.714 178.537 176.870 -0.078 0.000 1.123 164 L CA 0.922 55.663 54.840 -0.166 0.000 0.856 164 L CB -0.223 41.849 42.059 0.021 0.000 0.985 164 L HN 0.615 nan 8.230 nan 0.000 0.456 165 G N -0.063 108.703 108.800 -0.058 0.000 2.143 165 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.249 165 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.249 165 G C 0.193 175.025 174.900 -0.112 0.000 0.981 165 G CA -0.341 44.700 45.100 -0.099 0.000 0.665 165 G HN 0.166 nan 8.290 nan 0.000 0.528 166 F N -0.523 119.368 119.950 -0.097 0.000 2.485 166 F HA 0.516 5.043 4.527 -0.000 0.000 0.327 166 F C 1.029 176.719 175.800 -0.183 0.000 1.203 166 F CA -0.034 57.889 58.000 -0.127 0.000 1.295 166 F CB 1.073 40.036 39.000 -0.061 0.000 1.191 166 F HN 0.007 nan 8.300 nan 0.000 0.588 167 V N 2.662 122.485 119.914 -0.152 0.000 2.709 167 V HA 0.237 4.357 4.120 -0.000 0.000 0.308 167 V C -0.763 175.172 176.094 -0.265 0.000 1.062 167 V CA -1.039 61.092 62.300 -0.282 0.000 0.901 167 V CB 1.852 33.365 31.823 -0.516 0.000 1.003 167 V HN 0.492 nan 8.190 nan 0.000 0.425 168 L N 3.757 124.954 121.223 -0.044 0.000 2.462 168 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 168 L C 1.179 178.137 176.870 0.146 0.000 1.166 168 L CA 1.198 56.077 54.840 0.064 0.000 0.880 168 L CB 1.195 43.328 42.059 0.123 0.000 1.142 168 L HN 0.774 nan 8.230 nan 0.000 0.473 169 S N 2.315 118.112 115.700 0.162 0.000 2.384 169 S HA 0.162 4.632 4.470 -0.000 0.000 0.217 169 S C -0.396 174.454 174.600 0.417 0.000 1.041 169 S CA 0.758 59.064 58.200 0.176 0.000 0.948 169 S CB -0.082 62.883 63.200 -0.392 0.000 0.872 169 S HN 0.946 nan 8.310 nan 0.000 0.512 170 D N -1.375 119.232 120.400 0.345 0.000 2.738 170 D HA 0.477 5.117 4.640 -0.000 0.000 0.308 170 D C -1.359 175.118 176.300 0.296 0.000 1.311 170 D CA -0.635 53.579 54.000 0.356 0.000 0.799 170 D CB 0.449 41.554 40.800 0.508 0.000 1.332 170 D HN 0.117 nan 8.370 nan 0.000 0.441 171 I N -0.306 120.389 120.570 0.209 0.000 2.647 171 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 171 I C -0.820 175.417 176.117 0.201 0.000 1.078 171 I CA -0.940 60.416 61.300 0.094 0.000 1.048 171 I CB 2.025 39.909 38.000 -0.194 0.000 1.239 171 I HN 0.279 nan 8.210 nan 0.000 0.421 172 I N 4.030 124.747 120.570 0.245 0.000 2.465 172 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 172 I C -0.974 175.230 176.117 0.145 0.000 1.014 172 I CA -0.737 60.692 61.300 0.216 0.000 1.093 172 I CB 1.958 40.094 38.000 0.226 0.000 1.267 172 I HN 0.417 nan 8.210 nan 0.000 0.431 173 D N 7.726 128.194 120.400 0.113 0.000 2.393 173 D HA 0.319 4.958 4.640 -0.000 0.000 0.232 173 D C 0.031 176.397 176.300 0.109 0.000 1.192 173 D CA 0.051 54.105 54.000 0.091 0.000 0.882 173 D CB 1.207 42.048 40.800 0.068 0.000 1.038 173 D HN 0.303 nan 8.370 nan 0.000 0.499 174 I N 2.305 122.952 120.570 0.130 0.000 2.379 174 I HA -0.026 4.143 4.170 -0.000 0.000 0.290 174 I C 0.825 177.013 176.117 0.118 0.000 1.063 174 I CA -0.427 60.960 61.300 0.145 0.000 1.351 174 I CB 0.664 38.797 38.000 0.221 0.000 1.410 174 I HN 0.033 nan 8.210 nan 0.000 0.505 175 Q N 5.977 125.830 119.800 0.088 0.000 2.271 175 Q HA 0.102 4.442 4.340 -0.000 0.000 0.273 175 Q C 0.388 176.421 176.000 0.056 0.000 1.051 175 Q CA 0.575 56.418 55.803 0.067 0.000 0.901 175 Q CB 0.914 29.685 28.738 0.055 0.000 1.174 175 Q HN 0.544 nan 8.270 nan 0.000 0.385 176 M N 1.519 121.153 119.600 0.056 0.000 2.738 176 M HA 0.334 4.814 4.480 -0.000 0.000 0.256 176 M C 0.867 177.184 176.300 0.028 0.000 1.253 176 M CA 1.128 56.453 55.300 0.042 0.000 1.223 176 M CB -0.580 32.058 32.600 0.062 0.000 1.263 176 M HN 0.619 nan 8.290 nan 0.000 0.521 177 G N -0.317 108.503 108.800 0.033 0.000 3.251 177 G HA2 0.489 4.449 3.960 -0.000 0.000 0.248 177 G HA3 0.489 4.449 3.960 -0.000 0.000 0.248 177 G C -2.323 172.593 174.900 0.027 0.000 1.320 177 G CA -0.565 44.550 45.100 0.026 0.000 0.982 177 G HN 0.009 nan 8.290 nan 0.000 0.575 178 P HA -0.034 nan 4.420 nan 0.000 0.216 178 P C 0.392 177.707 177.300 0.025 0.000 1.153 178 P CA 1.321 64.435 63.100 0.023 0.000 0.848 178 P CB 0.459 32.171 31.700 0.020 0.000 0.787 179 E N -0.865 119.351 120.200 0.025 0.000 3.575 179 E HA 0.237 4.586 4.350 -0.000 0.000 0.201 179 E C -0.739 175.879 176.600 0.030 0.000 0.999 179 E CA -0.083 56.333 56.400 0.026 0.000 1.315 179 E CB 0.741 30.455 29.700 0.022 0.000 1.146 179 E HN 0.036 nan 8.360 nan 0.000 0.453 180 T N 0.680 115.254 114.554 0.035 0.000 2.991 180 T HA 0.414 4.764 4.350 -0.000 0.000 0.303 180 T C -0.746 173.985 174.700 0.052 0.000 1.015 180 T CA -0.801 61.323 62.100 0.040 0.000 1.007 180 T CB 1.650 70.541 68.868 0.039 0.000 1.034 180 T HN 0.149 nan 8.240 nan 0.000 0.446 181 S N 1.168 116.902 115.700 0.057 0.000 2.564 181 S HA 0.831 5.301 4.470 -0.000 0.000 0.274 181 S C -1.173 173.474 174.600 0.078 0.000 1.124 181 S CA -0.810 57.434 58.200 0.073 0.000 0.869 181 S CB 1.578 64.817 63.200 0.067 0.000 1.105 181 S HN 0.465 nan 8.310 nan 0.000 0.472 182 V N 2.870 122.846 119.914 0.103 0.000 2.448 182 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 182 V C -2.366 173.755 176.094 0.045 0.000 1.025 182 V CA -1.972 60.370 62.300 0.070 0.000 0.859 182 V CB 1.784 33.669 31.823 0.103 0.000 0.988 182 V HN 0.850 nan 8.190 nan 0.000 0.431 183 P HA 0.317 nan 4.420 nan 0.000 0.274 183 P C -0.452 176.873 177.300 0.042 0.000 1.470 183 P CA 0.009 63.133 63.100 0.041 0.000 1.001 183 P CB 1.021 32.778 31.700 0.095 0.000 1.332 184 A N 4.372 127.176 122.820 -0.028 0.000 2.366 184 A HA 0.345 4.665 4.320 -0.000 0.000 0.272 184 A C -0.410 177.069 177.584 -0.175 0.000 1.135 184 A CA -0.264 51.669 52.037 -0.174 0.000 0.804 184 A CB -0.241 18.600 19.000 -0.264 0.000 1.064 184 A HN 0.533 nan 8.150 nan 0.000 0.499 185 H N 1.195 120.028 119.070 -0.395 0.000 2.541 185 H HA 0.478 5.034 4.556 -0.000 0.000 0.316 185 H C -1.273 173.793 175.328 -0.436 0.000 1.043 185 H CA -0.306 55.600 56.048 -0.237 0.000 1.232 185 H CB 0.619 30.288 29.762 -0.155 0.000 1.406 185 H HN 0.517 nan 8.280 nan 0.000 0.469 186 F N 3.862 123.782 119.950 -0.049 0.000 2.405 186 F HA 0.336 4.863 4.527 -0.000 0.000 0.355 186 F C -0.151 175.608 175.800 -0.068 0.000 1.121 186 F CA -0.592 57.336 58.000 -0.121 0.000 1.112 186 F CB 0.685 39.617 39.000 -0.113 0.000 1.126 186 F HN 0.240 nan 8.300 nan 0.000 0.481 187 L N 4.538 125.783 121.223 0.036 0.000 2.346 187 L HA 0.528 4.868 4.340 -0.000 0.000 0.276 187 L C -0.185 176.765 176.870 0.132 0.000 1.006 187 L CA -0.963 53.892 54.840 0.024 0.000 0.817 187 L CB 1.735 43.752 42.059 -0.071 0.000 1.272 187 L HN 0.616 nan 8.230 nan 0.000 0.421 188 H N 0.878 119.986 119.070 0.063 0.000 2.616 188 H HA 0.473 5.028 4.556 -0.000 0.000 0.353 188 H C -0.216 175.106 175.328 -0.009 0.000 1.170 188 H CA -0.945 55.107 56.048 0.007 0.000 1.212 188 H CB 2.234 31.889 29.762 -0.178 0.000 1.653 188 H HN 0.850 nan 8.280 nan 0.000 0.537 189 C N 1.156 120.435 119.300 -0.036 0.000 3.722 189 C HA 0.402 4.862 4.460 -0.000 0.000 0.279 189 C C -0.357 174.554 174.990 -0.132 0.000 1.819 189 C CA -0.021 58.819 59.018 -0.297 0.000 1.744 189 C CB -1.765 25.477 27.740 -0.829 0.000 3.247 189 C HN 0.968 nan 8.230 nan 0.000 0.549 190 N N -0.757 117.945 118.700 0.003 0.000 3.465 190 N HA 0.374 5.114 4.740 -0.000 0.000 0.332 190 N C 0.841 176.308 175.510 -0.071 0.000 1.492 190 N CA 0.115 53.144 53.050 -0.034 0.000 0.867 190 N CB -0.212 38.233 38.487 -0.069 0.000 1.899 190 N HN -0.026 nan 8.380 nan 0.000 0.502 191 G N -1.062 107.680 108.800 -0.097 0.000 2.471 191 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 191 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 191 G C 0.337 175.137 174.900 -0.166 0.000 1.125 191 G CA 0.239 45.256 45.100 -0.137 0.000 0.775 191 G HN 0.582 nan 8.290 nan 0.000 0.548 192 R N 0.557 120.981 120.500 -0.126 0.000 2.421 192 R HA 0.020 4.359 4.340 -0.000 0.000 0.305 192 R C 1.605 177.808 176.300 -0.162 0.000 1.039 192 R CA -0.335 55.687 56.100 -0.130 0.000 1.003 192 R CB 0.066 30.304 30.300 -0.102 0.000 0.959 192 R HN 0.405 nan 8.270 nan 0.000 0.427 193 H N 4.464 123.362 119.070 -0.288 0.000 2.362 193 H HA -0.198 4.358 4.556 -0.000 0.000 0.294 193 H C -0.322 174.956 175.328 -0.084 0.000 1.113 193 H CA 2.226 58.064 56.048 -0.352 0.000 1.253 193 H CB 0.229 29.804 29.762 -0.312 0.000 1.363 193 H HN 0.735 nan 8.280 nan 0.000 0.494 194 H N -3.631 115.460 119.070 0.034 0.000 2.996 194 H HA 0.279 4.835 4.556 -0.000 0.000 0.368 194 H C -0.371 174.995 175.328 0.064 0.000 1.185 194 H CA -0.147 55.941 56.048 0.067 0.000 1.160 194 H CB 1.504 31.408 29.762 0.237 0.000 1.820 194 H HN -0.068 nan 8.280 nan 0.000 0.547 195 T N 2.073 116.677 114.554 0.084 0.000 2.999 195 T HA 0.329 4.679 4.350 -0.000 0.000 0.247 195 T C 0.753 175.348 174.700 -0.174 0.000 1.012 195 T CA 0.398 62.504 62.100 0.010 0.000 1.048 195 T CB 0.312 69.274 68.868 0.157 0.000 1.020 195 T HN 0.472 nan 8.240 nan 0.000 0.478 196 I N 1.279 121.702 120.570 -0.246 0.000 2.534 196 I HA 0.628 4.797 4.170 -0.000 0.000 0.288 196 I C -0.972 174.873 176.117 -0.454 0.000 1.077 196 I CA -1.168 59.748 61.300 -0.641 0.000 1.051 196 I CB 2.072 39.438 38.000 -1.056 0.000 1.234 196 I HN 0.045 nan 8.210 nan 0.000 0.425 197 A N 7.285 129.825 122.820 -0.467 0.000 2.340 197 A HA 0.923 5.243 4.320 -0.000 0.000 0.331 197 A C -0.997 176.249 177.584 -0.564 0.000 1.140 197 A CA -0.526 51.139 52.037 -0.619 0.000 0.801 197 A CB 1.248 19.677 19.000 -0.950 0.000 1.234 197 A HN 0.675 nan 8.150 nan 0.000 0.469 198 L N 1.103 122.006 121.223 -0.534 0.000 2.341 198 L HA 0.796 5.136 4.340 -0.000 0.000 0.278 198 L C 0.091 176.693 176.870 -0.447 0.000 1.005 198 L CA -0.432 54.153 54.840 -0.426 0.000 0.818 198 L CB 1.934 43.784 42.059 -0.347 0.000 1.259 198 L HN 0.858 nan 8.230 nan 0.000 0.418 199 A N 2.127 124.646 122.820 -0.501 0.000 2.540 199 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 199 A C -0.472 176.742 177.584 -0.617 0.000 1.056 199 A CA -0.444 51.178 52.037 -0.691 0.000 0.700 199 A CB 1.646 19.853 19.000 -1.322 0.000 1.280 199 A HN 0.756 nan 8.150 nan 0.000 0.398 200 A N 2.272 124.830 122.820 -0.437 0.000 3.077 200 A HA 0.567 4.887 4.320 -0.000 0.000 0.255 200 A C -0.254 177.262 177.584 -0.113 0.000 1.728 200 A CA -0.079 51.806 52.037 -0.254 0.000 1.383 200 A CB -1.155 17.748 19.000 -0.162 0.000 1.097 200 A HN 0.598 nan 8.150 nan 0.000 0.634 201 F N 1.378 121.301 119.950 -0.045 0.000 2.389 201 F HA 0.309 4.836 4.527 -0.000 0.000 0.337 201 F C -1.062 174.735 175.800 -0.005 0.000 1.112 201 F CA -2.012 55.983 58.000 -0.009 0.000 1.192 201 F CB 1.205 40.225 39.000 0.033 0.000 1.185 201 F HN 0.334 nan 8.300 nan 0.000 0.552 202 P HA 0.155 nan 4.420 nan 0.000 0.214 202 P C -0.855 176.499 177.300 0.090 0.000 1.807 202 P CA 0.330 63.495 63.100 0.108 0.000 0.921 202 P CB -0.610 31.135 31.700 0.075 0.000 1.835 203 I N -2.104 118.536 120.570 0.118 0.000 2.693 203 I HA 0.598 4.767 4.170 -0.000 0.000 0.303 203 I C -2.136 174.025 176.117 0.074 0.000 1.025 203 I CA -3.133 58.217 61.300 0.085 0.000 1.086 203 I CB 2.351 40.407 38.000 0.093 0.000 1.268 203 I HN -0.287 nan 8.210 nan 0.000 0.440 204 P HA 0.277 nan 4.420 nan 0.000 0.228 204 P C -1.058 176.275 177.300 0.054 0.000 1.764 204 P CA 0.027 63.154 63.100 0.046 0.000 0.929 204 P CB 0.002 31.723 31.700 0.034 0.000 1.675 205 K N 0.166 120.609 120.400 0.072 0.000 2.435 205 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 205 K C 1.127 177.783 176.600 0.093 0.000 0.954 205 K CA -0.874 55.464 56.287 0.084 0.000 0.820 205 K CB 1.922 34.484 32.500 0.102 0.000 1.292 205 K HN -0.131 nan 8.250 nan 0.000 0.436 206 R N 0.367 120.914 120.500 0.080 0.000 2.115 206 R HA 0.073 4.413 4.340 -0.000 0.000 0.230 206 R C 1.001 177.366 176.300 0.108 0.000 1.111 206 R CA 1.133 57.275 56.100 0.070 0.000 0.976 206 R CB -0.257 30.060 30.300 0.029 0.000 0.870 206 R HN 0.615 nan 8.270 nan 0.000 0.445 207 I N -4.288 116.368 120.570 0.144 0.000 2.828 207 I HA 0.229 4.399 4.170 -0.000 0.000 0.302 207 I C 0.901 177.191 176.117 0.288 0.000 1.101 207 I CA -0.897 60.537 61.300 0.223 0.000 1.031 207 I CB 2.000 40.121 38.000 0.202 0.000 1.231 207 I HN -0.133 nan 8.210 nan 0.000 0.427 208 H N 3.631 122.858 119.070 0.261 0.000 2.384 208 H HA 0.138 4.693 4.556 -0.000 0.000 0.300 208 H C -0.420 175.143 175.328 0.392 0.000 1.057 208 H CA 1.626 57.858 56.048 0.306 0.000 1.370 208 H CB 0.451 30.461 29.762 0.414 0.000 1.417 208 H HN 0.846 nan 8.280 nan 0.000 0.527 209 H N -2.354 116.988 119.070 0.453 0.000 2.950 209 H HA 0.194 4.750 4.556 -0.000 0.000 0.307 209 H C -1.562 174.093 175.328 0.545 0.000 1.403 209 H CA -0.742 55.558 56.048 0.419 0.000 1.145 209 H CB 0.281 30.280 29.762 0.395 0.000 1.844 209 H HN 0.085 nan 8.280 nan 0.000 0.515 210 F N 1.036 121.260 119.950 0.457 0.000 2.556 210 F HA 0.744 5.271 4.527 -0.000 0.000 0.327 210 F C -0.726 175.328 175.800 0.423 0.000 1.059 210 F CA -1.225 57.012 58.000 0.396 0.000 0.953 210 F CB 2.308 41.552 39.000 0.408 0.000 1.227 210 F HN 0.485 nan 8.300 nan 0.000 0.478 211 M N 4.689 124.485 119.600 0.328 0.000 2.326 211 M HA 0.565 5.045 4.480 -0.000 0.000 0.306 211 M C -2.293 174.072 176.300 0.108 0.000 1.054 211 M CA -0.600 54.777 55.300 0.128 0.000 0.922 211 M CB 2.089 34.807 32.600 0.196 0.000 1.632 211 M HN 0.893 nan 8.290 nan 0.000 0.436 212 L N 3.234 124.438 121.223 -0.032 0.000 2.346 212 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 212 L C -0.418 176.373 176.870 -0.131 0.000 1.007 212 L CA -0.617 54.196 54.840 -0.045 0.000 0.818 212 L CB 2.255 44.258 42.059 -0.093 0.000 1.284 212 L HN 0.678 nan 8.230 nan 0.000 0.424 213 Q N 2.109 121.891 119.800 -0.030 0.000 2.333 213 Q HA 0.679 5.019 4.340 -0.000 0.000 0.265 213 Q C -1.009 174.979 176.000 -0.021 0.000 0.989 213 Q CA -0.564 55.204 55.803 -0.059 0.000 0.842 213 Q CB 2.057 30.773 28.738 -0.036 0.000 1.262 213 Q HN 0.780 nan 8.270 nan 0.000 0.451 214 A N 3.625 126.347 122.820 -0.163 0.000 2.264 214 A HA 0.298 4.618 4.320 -0.000 0.000 0.304 214 A C 0.397 178.010 177.584 0.047 0.000 1.100 214 A CA -0.597 51.307 52.037 -0.223 0.000 0.839 214 A CB 0.556 19.416 19.000 -0.234 0.000 1.121 214 A HN 0.964 nan 8.150 nan 0.000 0.496 215 N N -0.227 118.484 118.700 0.018 0.000 2.188 215 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 215 N C 0.743 176.454 175.510 0.335 0.000 1.018 215 N CA 1.777 54.914 53.050 0.145 0.000 0.858 215 N CB -0.264 38.267 38.487 0.072 0.000 0.989 215 N HN 0.880 nan 8.380 nan 0.000 0.426 216 T N -2.999 111.676 114.554 0.201 0.000 2.901 216 T HA 0.394 4.744 4.350 -0.000 0.000 0.293 216 T C 1.036 175.439 174.700 -0.496 0.000 1.084 216 T CA -0.818 61.235 62.100 -0.078 0.000 1.008 216 T CB 1.643 70.478 68.868 -0.054 0.000 1.170 216 T HN -0.155 nan 8.240 nan 0.000 0.509 217 I N 0.758 120.688 120.570 -1.067 0.000 2.286 217 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 217 I C 1.623 177.518 176.117 -0.370 0.000 1.115 217 I CA 1.640 62.384 61.300 -0.928 0.000 1.392 217 I CB -0.513 36.831 38.000 -1.094 0.000 1.065 217 I HN 0.701 nan 8.210 nan 0.000 0.418 218 D N 0.622 120.846 120.400 -0.293 0.000 2.178 218 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 218 D C 1.748 178.030 176.300 -0.030 0.000 0.974 218 D CA 1.139 55.000 54.000 -0.232 0.000 0.841 218 D CB -0.285 40.411 40.800 -0.172 0.000 0.953 218 D HN 0.392 nan 8.370 nan 0.000 0.478 219 D N 0.218 120.671 120.400 0.089 0.000 2.104 219 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 219 D C 2.278 178.776 176.300 0.330 0.000 0.994 219 D CA 0.563 54.714 54.000 0.251 0.000 0.830 219 D CB -0.184 40.755 40.800 0.231 0.000 0.959 219 D HN 0.090 nan 8.370 nan 0.000 0.452 220 V N 0.824 120.933 119.914 0.326 0.000 2.307 220 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 220 V C 2.563 178.787 176.094 0.217 0.000 1.045 220 V CA 1.952 64.513 62.300 0.436 0.000 1.024 220 V CB -0.988 31.098 31.823 0.438 0.000 0.651 220 V HN 0.229 nan 8.190 nan 0.000 0.449 221 G N -1.467 107.344 108.800 0.019 0.000 2.446 221 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 221 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 221 G C 1.537 176.394 174.900 -0.071 0.000 1.168 221 G CA 1.016 46.044 45.100 -0.121 0.000 0.771 221 G HN 0.541 nan 8.290 nan 0.000 0.551 222 Y N 0.991 121.271 120.300 -0.034 0.000 2.242 222 Y HA -0.021 4.528 4.550 -0.000 0.000 0.291 222 Y C 3.232 179.075 175.900 -0.095 0.000 1.137 222 Y CA 0.498 58.568 58.100 -0.050 0.000 1.181 222 Y CB -0.007 38.431 38.460 -0.038 0.000 0.989 222 Y HN 0.287 nan 8.280 nan 0.000 0.527 223 A N -0.027 122.791 122.820 -0.002 0.000 1.933 223 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 223 A C 1.993 179.456 177.584 -0.201 0.000 1.175 223 A CA 1.443 53.353 52.037 -0.212 0.000 0.628 223 A CB -1.227 17.295 19.000 -0.797 0.000 0.814 223 A HN 0.561 nan 8.150 nan 0.000 0.444 224 F N 1.187 120.810 119.950 -0.545 0.000 2.095 224 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 224 F C 1.785 177.307 175.800 -0.462 0.000 1.104 224 F CA 2.270 59.662 58.000 -1.014 0.000 1.232 224 F CB -0.194 38.252 39.000 -0.923 0.000 0.987 224 F HN 0.239 nan 8.300 nan 0.000 0.475 225 D N -0.168 120.230 120.400 -0.003 0.000 2.117 225 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 225 D C 2.421 178.673 176.300 -0.079 0.000 0.987 225 D CA 1.112 55.115 54.000 0.005 0.000 0.829 225 D CB -0.280 40.566 40.800 0.077 0.000 0.961 225 D HN 0.299 nan 8.370 nan 0.000 0.460 226 R N -0.026 120.427 120.500 -0.077 0.000 2.083 226 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 226 R C 2.415 178.658 176.300 -0.095 0.000 1.137 226 R CA 0.723 56.780 56.100 -0.071 0.000 0.951 226 R CB -0.426 29.832 30.300 -0.070 0.000 0.851 226 R HN 0.237 nan 8.270 nan 0.000 0.434 227 L N 0.356 121.485 121.223 -0.157 0.000 2.291 227 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 227 L C 1.982 178.729 176.870 -0.204 0.000 1.120 227 L CA 0.804 55.567 54.840 -0.129 0.000 0.799 227 L CB -0.248 41.779 42.059 -0.054 0.000 0.925 227 L HN 0.137 nan 8.230 nan 0.000 0.446 228 D N 0.107 120.316 120.400 -0.319 0.000 2.149 228 D HA -0.123 4.516 4.640 -0.000 0.000 0.201 228 D C 2.199 178.421 176.300 -0.129 0.000 0.972 228 D CA 1.193 55.025 54.000 -0.279 0.000 0.835 228 D CB 0.223 40.827 40.800 -0.327 0.000 0.966 228 D HN 0.197 nan 8.370 nan 0.000 0.476 229 A N 0.320 123.087 122.820 -0.088 0.000 1.972 229 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 229 A C 2.202 179.769 177.584 -0.028 0.000 1.169 229 A CA 1.837 53.850 52.037 -0.040 0.000 0.635 229 A CB -0.666 18.323 19.000 -0.019 0.000 0.810 229 A HN 0.283 nan 8.150 nan 0.000 0.446 230 A N -1.744 121.059 122.820 -0.028 0.000 2.238 230 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 230 A C 1.769 179.334 177.584 -0.032 0.000 1.177 230 A CA 1.142 53.176 52.037 -0.004 0.000 0.804 230 A CB -0.932 18.092 19.000 0.040 0.000 0.823 230 A HN 1.864 nan 8.150 nan 0.000 0.482 231 G N -0.461 108.305 108.800 -0.057 0.000 2.160 231 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 231 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 231 G C 0.759 175.616 174.900 -0.071 0.000 1.008 231 G CA 0.597 45.659 45.100 -0.064 0.000 0.724 231 G HN 0.577 nan 8.290 nan 0.000 0.514 232 R N -0.754 119.699 120.500 -0.078 0.000 2.362 232 R HA 0.253 4.593 4.340 -0.000 0.000 0.227 232 R C 1.051 177.318 176.300 -0.056 0.000 0.905 232 R CA -0.382 55.679 56.100 -0.064 0.000 1.067 232 R CB 0.454 30.736 30.300 -0.031 0.000 1.078 232 R HN 0.381 nan 8.270 nan 0.000 0.516 233 I N 2.206 122.707 120.570 -0.115 0.000 2.683 233 I HA -0.073 4.097 4.170 -0.000 0.000 0.286 233 I C 1.568 177.679 176.117 -0.009 0.000 1.175 233 I CA 1.072 62.306 61.300 -0.110 0.000 1.429 233 I CB 0.918 38.717 38.000 -0.335 0.000 1.371 233 I HN 0.181 nan 8.210 nan 0.000 0.569 234 T N 0.311 114.910 114.554 0.075 0.000 2.959 234 T HA 0.148 4.497 4.350 -0.000 0.000 0.254 234 T C 0.516 175.287 174.700 0.118 0.000 1.003 234 T CA 0.057 62.198 62.100 0.068 0.000 0.950 234 T CB 0.273 69.164 68.868 0.039 0.000 1.090 234 T HN 0.636 nan 8.240 nan 0.000 0.503 235 S N 0.676 116.517 115.700 0.235 0.000 2.556 235 S HA 0.702 5.172 4.470 -0.000 0.000 0.271 235 S C -0.764 174.101 174.600 0.441 0.000 1.135 235 S CA -1.066 57.314 58.200 0.300 0.000 0.858 235 S CB 1.292 64.705 63.200 0.355 0.000 1.114 235 S HN 0.300 nan 8.310 nan 0.000 0.468 236 L N 1.905 123.362 121.223 0.390 0.000 2.475 236 L HA 0.401 4.741 4.340 -0.000 0.000 0.253 236 L C 0.445 177.567 176.870 0.419 0.000 1.198 236 L CA -1.034 54.046 54.840 0.399 0.000 0.814 236 L CB 0.069 42.259 42.059 0.219 0.000 1.134 236 L HN 0.634 nan 8.230 nan 0.000 0.478 237 L N 0.346 121.691 121.223 0.203 0.000 2.506 237 L HA 0.258 4.598 4.340 -0.000 0.000 0.281 237 L C 0.634 177.555 176.870 0.085 0.000 1.228 237 L CA 0.430 55.383 54.840 0.189 0.000 0.850 237 L CB 0.137 42.209 42.059 0.021 0.000 1.110 237 L HN 0.773 nan 8.230 nan 0.000 0.496 238 G N 1.921 110.542 108.800 -0.298 0.000 2.550 238 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 238 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 238 G C -1.936 172.032 174.900 -1.553 0.000 1.402 238 G CA -0.739 43.629 45.100 -1.220 0.000 0.784 238 G HN 0.488 nan 8.290 nan 0.000 0.482 239 R N -0.076 119.349 120.500 -1.792 0.000 2.574 239 R HA 0.430 4.770 4.340 -0.000 0.000 0.288 239 R C -0.925 174.938 176.300 -0.729 0.000 1.004 239 R CA -0.756 54.620 56.100 -1.207 0.000 0.895 239 R CB 1.077 30.531 30.300 -1.410 0.000 1.191 239 R HN 0.634 nan 8.270 nan 0.000 0.444 240 H N 1.402 120.313 119.070 -0.265 0.000 2.615 240 H HA 0.041 4.597 4.556 -0.000 0.000 0.363 240 H C 1.025 176.215 175.328 -0.229 0.000 1.148 240 H CA 0.724 56.675 56.048 -0.162 0.000 1.401 240 H CB 1.856 31.546 29.762 -0.120 0.000 1.461 240 H HN 0.767 nan 8.280 nan 0.000 0.588 241 T N -0.164 114.343 114.554 -0.078 0.000 2.777 241 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 241 T C 1.494 175.969 174.700 -0.374 0.000 1.040 241 T CA 1.316 63.303 62.100 -0.189 0.000 1.141 241 T CB 0.063 68.813 68.868 -0.196 0.000 0.868 241 T HN 0.621 nan 8.240 nan 0.000 0.444 242 N N 2.723 121.068 118.700 -0.592 0.000 2.278 242 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 242 N C 1.325 176.566 175.510 -0.448 0.000 1.023 242 N CA 1.625 54.311 53.050 -0.607 0.000 0.862 242 N CB -0.661 37.392 38.487 -0.724 0.000 1.003 242 N HN 0.631 nan 8.380 nan 0.000 0.431 243 D N -1.259 118.769 120.400 -0.620 0.000 2.379 243 D HA 0.009 4.648 4.640 -0.000 0.000 0.208 243 D C -0.012 176.165 176.300 -0.204 0.000 1.065 243 D CA 0.116 53.782 54.000 -0.556 0.000 0.848 243 D CB -0.070 40.346 40.800 -0.639 0.000 0.949 243 D HN 0.063 nan 8.370 nan 0.000 0.509 244 Q N -0.517 119.204 119.800 -0.132 0.000 2.481 244 Q HA -0.146 4.193 4.340 -0.000 0.000 0.258 244 Q C -0.445 175.499 176.000 -0.094 0.000 0.961 244 Q CA 1.010 56.758 55.803 -0.091 0.000 1.121 244 Q CB -3.217 25.487 28.738 -0.058 0.000 1.503 244 Q HN 0.359 nan 8.270 nan 0.000 0.544 245 T N 1.222 115.751 114.554 -0.041 0.000 2.870 245 T HA 0.421 4.771 4.350 -0.000 0.000 0.300 245 T C 0.560 175.245 174.700 -0.025 0.000 0.989 245 T CA -0.272 61.824 62.100 -0.005 0.000 1.139 245 T CB 0.625 69.557 68.868 0.108 0.000 0.920 245 T HN 0.232 nan 8.240 nan 0.000 0.537 246 L N 4.386 125.633 121.223 0.041 0.000 2.265 246 L HA 0.598 4.937 4.340 -0.000 0.000 0.289 246 L C 0.074 177.027 176.870 0.138 0.000 1.033 246 L CA -0.040 54.823 54.840 0.038 0.000 0.814 246 L CB 0.470 42.709 42.059 0.300 0.000 1.203 246 L HN 0.881 nan 8.230 nan 0.000 0.423 247 S N 3.531 119.290 115.700 0.098 0.000 2.672 247 S HA 0.702 5.172 4.470 -0.000 0.000 0.271 247 S C -0.917 173.885 174.600 0.338 0.000 1.171 247 S CA -0.786 57.514 58.200 0.168 0.000 0.817 247 S CB 1.809 64.984 63.200 -0.042 0.000 1.150 247 S HN 0.541 nan 8.310 nan 0.000 0.478 248 F N -1.406 118.624 119.950 0.132 0.000 2.629 248 F HA 0.891 5.418 4.527 -0.000 0.000 0.316 248 F C -1.798 173.954 175.800 -0.081 0.000 1.081 248 F CA -1.477 56.637 58.000 0.189 0.000 0.954 248 F CB 0.639 39.896 39.000 0.427 0.000 1.337 248 F HN 0.644 nan 8.300 nan 0.000 0.474 249 Y N 0.869 121.266 120.300 0.162 0.000 2.509 249 Y HA 0.836 5.386 4.550 -0.000 0.000 0.341 249 Y C 0.028 176.007 175.900 0.132 0.000 1.038 249 Y CA -0.850 57.233 58.100 -0.028 0.000 1.089 249 Y CB 2.186 40.592 38.460 -0.090 0.000 1.241 249 Y HN 1.020 nan 8.280 nan 0.000 0.468 250 A N 1.077 124.010 122.820 0.188 0.000 2.587 250 A HA 0.506 4.826 4.320 -0.000 0.000 0.293 250 A C -1.719 175.889 177.584 0.039 0.000 1.087 250 A CA -0.962 51.161 52.037 0.144 0.000 0.692 250 A CB 1.200 20.329 19.000 0.215 0.000 1.291 250 A HN 0.639 nan 8.150 nan 0.000 0.407 251 D N 1.928 122.303 120.400 -0.041 0.000 2.345 251 D HA 0.420 5.060 4.640 -0.000 0.000 0.247 251 D C 0.891 176.968 176.300 -0.372 0.000 1.108 251 D CA 0.707 54.614 54.000 -0.154 0.000 0.894 251 D CB 1.427 42.134 40.800 -0.156 0.000 1.203 251 D HN 0.706 nan 8.370 nan 0.000 0.430 252 T N -0.923 113.318 114.554 -0.523 0.000 2.810 252 T HA 0.308 4.658 4.350 -0.000 0.000 0.277 252 T C -1.889 172.291 174.700 -0.867 0.000 0.973 252 T CA -1.398 59.975 62.100 -1.211 0.000 0.949 252 T CB 1.157 69.392 68.868 -1.054 0.000 1.075 252 T HN -0.007 nan 8.240 nan 0.000 0.537 253 P HA 0.125 nan 4.420 nan 0.000 0.230 253 P C -0.030 177.204 177.300 -0.111 0.000 1.158 253 P CA 0.366 63.172 63.100 -0.490 0.000 0.769 253 P CB 0.093 31.491 31.700 -0.503 0.000 0.807 254 S N 1.243 116.965 115.700 0.036 0.000 2.430 254 S HA 0.315 4.784 4.470 -0.000 0.000 0.289 254 S C -2.371 172.257 174.600 0.046 0.000 1.143 254 S CA -1.177 57.127 58.200 0.174 0.000 1.067 254 S CB 0.159 63.568 63.200 0.348 0.000 0.964 254 S HN -0.015 nan 8.310 nan 0.000 0.485 255 P HA 0.084 nan 4.420 nan 0.000 0.264 255 P C 0.462 177.766 177.300 0.006 0.000 1.183 255 P CA 0.505 63.602 63.100 -0.006 0.000 0.763 255 P CB 0.136 31.837 31.700 0.001 0.000 0.807 256 M N -0.570 119.015 119.600 -0.026 0.000 2.931 256 M HA -0.222 4.258 4.480 -0.000 0.000 0.190 256 M C -0.366 175.913 176.300 -0.036 0.000 0.626 256 M CA 1.117 56.394 55.300 -0.039 0.000 0.722 256 M CB -1.735 30.858 32.600 -0.012 0.000 2.597 256 M HN 0.315 nan 8.290 nan 0.000 0.299 257 I N 0.739 121.315 120.570 0.010 0.000 2.378 257 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 257 I C 0.421 176.556 176.117 0.030 0.000 0.992 257 I CA -0.379 60.968 61.300 0.080 0.000 1.154 257 I CB 1.675 39.808 38.000 0.221 0.000 1.315 257 I HN 0.103 nan 8.210 nan 0.000 0.448 258 E N 4.156 124.390 120.200 0.055 0.000 2.281 258 E HA 0.637 4.987 4.350 -0.000 0.000 0.257 258 E C -1.335 175.339 176.600 0.124 0.000 0.971 258 E CA -0.811 55.619 56.400 0.051 0.000 0.839 258 E CB 3.110 32.823 29.700 0.022 0.000 1.238 258 E HN 0.265 nan 8.360 nan 0.000 0.412 259 V N 0.451 120.372 119.914 0.012 0.000 2.823 259 V HA 0.359 4.479 4.120 -0.000 0.000 0.312 259 V C -1.416 174.548 176.094 -0.217 0.000 1.072 259 V CA -0.400 61.758 62.300 -0.237 0.000 0.937 259 V CB 1.916 33.580 31.823 -0.265 0.000 1.013 259 V HN 0.717 nan 8.190 nan 0.000 0.430 260 E N 4.436 124.445 120.200 -0.317 0.000 2.187 260 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 260 E C -2.046 174.337 176.600 -0.362 0.000 0.896 260 E CA -0.661 55.423 56.400 -0.527 0.000 0.766 260 E CB 1.751 31.105 29.700 -0.578 0.000 1.142 260 E HN 0.623 nan 8.360 nan 0.000 0.408 261 F N 3.850 123.395 119.950 -0.675 0.000 2.445 261 F HA 0.649 5.176 4.527 -0.000 0.000 0.348 261 F C -0.155 175.474 175.800 -0.284 0.000 1.125 261 F CA -0.228 57.514 58.000 -0.430 0.000 0.983 261 F CB 1.331 39.998 39.000 -0.554 0.000 1.198 261 F HN 0.541 nan 8.300 nan 0.000 0.436 262 G N 3.535 112.292 108.800 -0.071 0.000 2.949 262 G HA2 0.537 4.497 3.960 -0.000 0.000 0.285 262 G HA3 0.537 4.497 3.960 -0.000 0.000 0.285 262 G C -2.592 172.411 174.900 0.173 0.000 1.395 262 G CA -0.782 44.372 45.100 0.090 0.000 0.901 262 G HN 0.733 nan 8.290 nan 0.000 0.519 263 W N -1.468 119.832 121.300 -0.000 0.000 3.137 263 W HA 0.484 5.144 4.660 -0.000 0.000 0.324 263 W C 0.607 177.127 176.519 0.002 0.000 1.253 263 W CA 0.142 57.488 57.345 0.002 0.000 1.183 263 W CB 1.185 30.671 29.460 0.044 0.000 1.424 263 W HN 1.780 nan 8.180 nan 0.000 0.566 264 G N 3.342 111.346 108.800 -1.327 0.000 2.356 264 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.296 264 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.296 264 G C -1.900 172.588 174.900 -0.687 0.000 1.022 264 G CA -0.012 44.140 45.100 -1.580 0.000 0.961 264 G HN 0.440 nan 8.290 nan 0.000 0.510 265 P HA 0.329 nan 4.420 nan 0.000 0.277 265 P C 0.267 177.458 177.300 -0.181 0.000 1.271 265 P CA -0.526 62.436 63.100 -0.230 0.000 0.795 265 P CB 0.992 32.588 31.700 -0.174 0.000 1.101 266 R N -0.343 120.096 120.500 -0.102 0.000 2.490 266 R HA 0.409 4.749 4.340 -0.000 0.000 0.278 266 R C 0.661 176.923 176.300 -0.063 0.000 1.069 266 R CA -0.097 55.990 56.100 -0.022 0.000 1.080 266 R CB 0.407 30.783 30.300 0.126 0.000 1.030 266 R HN 0.561 nan 8.270 nan 0.000 0.491 267 T N -1.778 112.748 114.554 -0.046 0.000 2.948 267 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 267 T C 0.231 174.864 174.700 -0.113 0.000 1.019 267 T CA -0.886 61.149 62.100 -0.109 0.000 1.013 267 T CB 1.500 70.316 68.868 -0.087 0.000 1.117 267 T HN 0.395 nan 8.240 nan 0.000 0.533 268 V N -1.230 118.540 119.914 -0.239 0.000 3.155 268 V HA 0.972 5.091 4.120 -0.000 0.000 0.313 268 V C -1.308 174.689 176.094 -0.162 0.000 1.162 268 V CA -0.867 61.282 62.300 -0.253 0.000 1.048 268 V CB 1.596 32.935 31.823 -0.806 0.000 1.092 268 V HN 1.287 nan 8.190 nan 0.000 0.447 269 D N -1.067 119.288 120.400 -0.076 0.000 3.103 269 D HA 0.327 4.966 4.640 -0.000 0.000 0.337 269 D C 0.912 177.241 176.300 0.048 0.000 1.356 269 D CA 0.299 54.283 54.000 -0.026 0.000 0.951 269 D CB 0.589 41.401 40.800 0.020 0.000 1.438 269 D HN 0.736 nan 8.370 nan 0.000 0.562 270 S N -0.696 115.045 115.700 0.069 0.000 2.419 270 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 270 S C 1.657 176.325 174.600 0.114 0.000 1.016 270 S CA 1.284 59.542 58.200 0.097 0.000 0.974 270 S CB -0.933 62.303 63.200 0.060 0.000 0.786 270 S HN 0.691 nan 8.310 nan 0.000 0.492 271 S N -0.284 115.479 115.700 0.105 0.000 2.650 271 S HA 0.091 4.561 4.470 -0.000 0.000 0.219 271 S C 0.205 174.877 174.600 0.119 0.000 0.960 271 S CA -0.819 57.432 58.200 0.086 0.000 0.925 271 S CB -0.692 62.539 63.200 0.052 0.000 0.775 271 S HN 0.643 nan 8.310 nan 0.000 0.525 272 W N 3.100 124.396 121.300 -0.007 0.000 2.253 272 W HA 0.275 4.935 4.660 0.000 0.000 0.322 272 W C -1.042 175.497 176.519 0.034 0.000 1.342 272 W CA 0.085 57.430 57.345 -0.000 0.000 1.218 272 W CB 0.775 30.207 29.460 -0.048 0.000 1.205 272 W HN 0.049 nan 8.180 nan 0.000 0.551 273 T N 5.468 119.827 114.554 -0.325 0.000 2.767 273 T HA 0.187 4.537 4.350 -0.000 0.000 0.284 273 T C -0.055 174.563 174.700 -0.136 0.000 0.973 273 T CA -0.580 61.402 62.100 -0.198 0.000 0.996 273 T CB 1.446 70.154 68.868 -0.267 0.000 0.927 273 T HN 0.167 nan 8.240 nan 0.000 0.456 274 V N 3.345 123.294 119.914 0.058 0.000 2.585 274 V HA 0.506 4.626 4.120 -0.000 0.000 0.296 274 V C 0.579 176.687 176.094 0.024 0.000 1.035 274 V CA 0.117 62.491 62.300 0.124 0.000 1.084 274 V CB 0.239 32.135 31.823 0.122 0.000 0.953 274 V HN 1.101 nan 8.190 nan 0.000 0.483 275 A N 5.806 128.655 122.820 0.048 0.000 2.530 275 A HA 0.916 5.236 4.320 -0.000 0.000 0.288 275 A C -0.565 176.968 177.584 -0.086 0.000 1.172 275 A CA -0.944 51.049 52.037 -0.074 0.000 0.733 275 A CB 1.732 20.627 19.000 -0.175 0.000 1.320 275 A HN 0.713 nan 8.150 nan 0.000 0.419 276 R N 0.386 120.754 120.500 -0.220 0.000 2.621 276 R HA 0.579 4.919 4.340 -0.000 0.000 0.292 276 R C -1.382 174.722 176.300 -0.327 0.000 0.969 276 R CA -0.490 55.517 56.100 -0.155 0.000 0.887 276 R CB 1.129 31.385 30.300 -0.072 0.000 1.180 276 R HN 0.943 nan 8.270 nan 0.000 0.450 277 H N 0.914 119.997 119.070 0.021 0.000 2.622 277 H HA 0.182 4.738 4.556 -0.000 0.000 0.363 277 H C 0.154 175.501 175.328 0.032 0.000 1.151 277 H CA -0.527 55.534 56.048 0.022 0.000 1.184 277 H CB 2.403 32.173 29.762 0.012 0.000 1.643 277 H HN 0.735 nan 8.280 nan 0.000 0.531 278 S N 1.873 117.658 115.700 0.142 0.000 2.556 278 S HA 0.201 4.671 4.470 -0.000 0.000 0.216 278 S C 0.709 175.373 174.600 0.106 0.000 0.970 278 S CA -0.304 57.956 58.200 0.101 0.000 0.912 278 S CB 0.485 63.726 63.200 0.068 0.000 0.790 278 S HN 0.394 nan 8.310 nan 0.000 0.504 279 R N 0.725 121.300 120.500 0.125 0.000 2.740 279 R HA 0.395 4.735 4.340 -0.000 0.000 0.273 279 R C 0.633 176.998 176.300 0.108 0.000 0.998 279 R CA 0.196 56.361 56.100 0.109 0.000 0.900 279 R CB 0.958 31.317 30.300 0.099 0.000 1.223 279 R HN 0.324 nan 8.270 nan 0.000 0.466 280 T N -2.270 112.360 114.554 0.127 0.000 3.043 280 T HA 0.217 4.567 4.350 -0.000 0.000 0.263 280 T C 0.796 175.648 174.700 0.252 0.000 1.094 280 T CA 0.442 62.645 62.100 0.171 0.000 1.127 280 T CB 0.285 69.290 68.868 0.227 0.000 0.905 280 T HN 0.540 nan 8.240 nan 0.000 0.490 281 A N 2.010 124.929 122.820 0.165 0.000 2.331 281 A HA 0.718 5.038 4.320 -0.000 0.000 0.320 281 A C 1.176 178.764 177.584 0.007 0.000 1.138 281 A CA -0.942 51.138 52.037 0.072 0.000 0.790 281 A CB 0.974 20.025 19.000 0.086 0.000 1.206 281 A HN 0.433 nan 8.150 nan 0.000 0.470 282 M N 1.906 121.452 119.600 -0.091 0.000 2.200 282 M HA 0.206 4.686 4.480 -0.000 0.000 0.265 282 M C 0.400 176.768 176.300 0.112 0.000 1.066 282 M CA 0.757 56.054 55.300 -0.005 0.000 1.127 282 M CB -0.100 32.489 32.600 -0.019 0.000 1.379 282 M HN 0.784 nan 8.290 nan 0.000 0.420 283 W N -0.837 120.430 121.300 -0.056 0.000 3.146 283 W HA 0.554 5.214 4.660 -0.000 0.000 0.319 283 W C -0.049 176.390 176.519 -0.133 0.000 1.258 283 W CA -0.787 56.519 57.345 -0.066 0.000 1.189 283 W CB 0.010 29.436 29.460 -0.056 0.000 1.412 283 W HN 0.515 nan 8.180 nan 0.000 0.567 284 G N 1.100 110.098 108.800 0.329 0.000 2.562 284 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.250 284 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.250 284 G C 0.055 175.012 174.900 0.094 0.000 1.269 284 G CA 1.153 46.372 45.100 0.199 0.000 0.919 284 G HN 1.611 nan 8.290 nan 0.000 0.574 285 H N -0.748 118.381 119.070 0.099 0.000 2.958 285 H HA -0.175 4.381 4.556 -0.000 0.000 0.274 285 H C 1.188 176.581 175.328 0.107 0.000 1.184 285 H CA 1.079 57.193 56.048 0.109 0.000 1.143 285 H CB -0.711 29.084 29.762 0.054 0.000 1.297 285 H HN 0.731 nan 8.280 nan 0.000 0.356 286 K N 1.836 122.364 120.400 0.214 0.000 2.489 286 K HA 0.122 4.442 4.320 -0.000 0.000 0.278 286 K C -0.110 176.572 176.600 0.136 0.000 1.000 286 K CA 0.247 56.623 56.287 0.147 0.000 1.012 286 K CB 0.564 33.136 32.500 0.121 0.000 0.903 286 K HN 0.131 nan 8.250 nan 0.000 0.485 287 S N 2.180 117.931 115.700 0.086 0.000 2.564 287 S HA 0.227 4.697 4.470 -0.000 0.000 0.278 287 S C -0.151 174.487 174.600 0.063 0.000 1.333 287 S CA -0.747 57.489 58.200 0.061 0.000 1.048 287 S CB 0.976 64.189 63.200 0.021 0.000 0.900 287 S HN 0.503 nan 8.310 nan 0.000 0.505 288 V N 0.000 119.951 119.914 0.061 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.330 62.300 0.050 0.000 1.235 288 V CB 0.000 31.867 31.823 0.073 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556