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 1y7h_1_H DATA FIRST_RESID 2 DATA SEQUENCE KEGKHFVLVH GACHGGWSWY KLKPLLEAAG HKVTALDLAA SGTDLRKIEE DATA SEQUENCE LRTLYDYTLP LXELXESLSA DEKVILVGHS LGGXNLGLAX EKYPQKIYAA DATA SEQUENCE VFLAAFXPDS VHNSSFVLEQ YNERTPAENW LDTQFLPYGS PEEPLTSXFF DATA SEQUENCE GPKFLAHKLY QLCSPEDLAL ASSLVRPSSL FXEDLSKAKY FTDERFGSVK DATA SEQUENCE RVYIVCTEDK GIPEEFQRWQ IDNIGVTEAI EIKGADHXAX LCEPQKLCAS DATA SEQUENCE LLEIAHKYN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.293 56.287 0.010 0.000 0.838 2 K CB 0.000 32.513 32.500 0.022 0.000 1.064 3 E N 0.343 120.544 120.200 0.003 0.000 3.788 3 E HA 0.439 4.789 4.350 -0.000 0.000 0.520 3 E C 0.718 177.321 176.600 0.007 0.000 0.441 3 E CA 0.008 56.404 56.400 -0.007 0.000 3.107 3 E CB -0.995 28.693 29.700 -0.019 0.000 2.281 3 E HN 0.558 nan 8.360 nan 0.000 0.492 4 G N -0.138 108.660 108.800 -0.003 0.000 2.653 4 G HA2 0.229 4.189 3.960 -0.000 0.000 0.265 4 G HA3 0.229 4.189 3.960 -0.000 0.000 0.265 4 G C -0.049 174.965 174.900 0.190 0.000 1.237 4 G CA -0.594 44.553 45.100 0.077 0.000 0.946 4 G HN 0.090 nan 8.290 nan 0.000 0.522 5 K N -0.844 119.760 120.400 0.340 0.000 2.273 5 K HA 0.201 4.521 4.320 -0.000 0.000 0.240 5 K C -0.309 176.316 176.600 0.041 0.000 1.056 5 K CA -0.304 55.981 56.287 -0.002 0.000 0.910 5 K CB 0.386 32.641 32.500 -0.409 0.000 1.196 5 K HN 0.735 nan 8.250 nan 0.000 0.509 6 H N -0.060 118.883 119.070 -0.210 0.000 2.589 6 H HA 0.322 4.878 4.556 -0.000 0.000 0.335 6 H C -1.198 173.970 175.328 -0.268 0.000 1.019 6 H CA -0.621 55.348 56.048 -0.131 0.000 1.213 6 H CB 0.513 30.237 29.762 -0.063 0.000 1.472 6 H HN 0.179 nan 8.280 nan 0.000 0.508 7 F N 4.582 124.578 119.950 0.077 0.000 2.415 7 F HA 0.268 4.795 4.527 -0.000 0.000 0.348 7 F C -0.253 175.370 175.800 -0.295 0.000 1.119 7 F CA -0.606 57.296 58.000 -0.164 0.000 1.069 7 F CB 1.598 40.511 39.000 -0.144 0.000 1.124 7 F HN 0.238 nan 8.300 nan 0.000 0.472 8 V N 5.916 125.679 119.914 -0.252 0.000 2.334 8 V HA 0.333 4.453 4.120 -0.000 0.000 0.281 8 V C -0.179 175.703 176.094 -0.353 0.000 1.016 8 V CA -0.713 61.388 62.300 -0.331 0.000 0.832 8 V CB 1.274 32.861 31.823 -0.393 0.000 0.999 8 V HN 0.513 nan 8.190 nan 0.000 0.439 9 L N 5.869 126.800 121.223 -0.487 0.000 2.264 9 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 9 L C -0.493 175.970 176.870 -0.678 0.000 1.044 9 L CA -0.635 53.662 54.840 -0.906 0.000 0.807 9 L CB 1.672 42.751 42.059 -1.633 0.000 1.192 9 L HN 0.358 nan 8.230 nan 0.000 0.425 10 V N 2.166 121.813 119.914 -0.445 0.000 2.334 10 V HA 0.228 4.348 4.120 -0.000 0.000 0.281 10 V C -0.037 176.179 176.094 0.203 0.000 1.016 10 V CA -0.929 61.266 62.300 -0.176 0.000 0.832 10 V CB 0.722 32.429 31.823 -0.193 0.000 0.999 10 V HN 0.792 nan 8.190 nan 0.000 0.439 11 H N 2.712 122.025 119.070 0.405 0.000 2.660 11 H HA 0.716 5.272 4.556 -0.000 0.000 0.374 11 H C 0.650 176.161 175.328 0.305 0.000 1.291 11 H CA 0.219 56.525 56.048 0.429 0.000 1.437 11 H CB 0.597 30.523 29.762 0.274 0.000 1.509 11 H HN 0.637 nan 8.280 nan 0.000 0.614 12 G N -0.718 108.408 108.800 0.542 0.000 2.630 12 G HA2 0.481 4.441 3.960 -0.000 0.000 0.223 12 G HA3 0.481 4.441 3.960 -0.000 0.000 0.223 12 G C -0.581 174.703 174.900 0.641 0.000 1.434 12 G CA -0.673 44.716 45.100 0.481 0.000 1.057 12 G HN 0.962 nan 8.290 nan 0.000 0.570 13 A N -2.351 120.795 122.820 0.543 0.000 2.409 13 A HA 0.500 4.820 4.320 -0.000 0.000 0.262 13 A C 1.007 178.807 177.584 0.360 0.000 1.113 13 A CA 0.501 52.786 52.037 0.413 0.000 0.790 13 A CB -0.524 18.623 19.000 0.244 0.000 1.046 13 A HN 1.645 nan 8.150 nan 0.000 0.496 14 C N 0.472 119.918 119.300 0.245 0.000 5.538 14 C HA -0.142 4.318 4.460 -0.000 0.000 0.254 14 C C 0.909 176.068 174.990 0.282 0.000 1.712 14 C CA 1.298 60.435 59.018 0.198 0.000 1.530 14 C CB -3.045 24.692 27.740 -0.006 0.000 2.410 14 C HN 1.058 nan 8.230 nan 0.000 0.564 15 H N -0.380 118.813 119.070 0.205 0.000 2.760 15 H HA 0.720 5.276 4.556 0.001 0.000 0.301 15 H C 0.718 175.735 175.328 -0.517 0.000 1.498 15 H CA 0.983 57.045 56.048 0.024 0.000 1.525 15 H CB 0.504 30.173 29.762 -0.155 0.000 1.771 15 H HN 0.551 nan 8.280 nan 0.000 0.827 16 G N -2.075 106.188 108.800 -0.894 0.000 2.663 16 G HA2 0.386 4.346 3.960 -0.000 0.000 0.299 16 G HA3 0.386 4.346 3.960 -0.000 0.000 0.299 16 G C 0.790 175.360 174.900 -0.551 0.000 1.372 16 G CA -0.327 44.248 45.100 -0.874 0.000 0.781 16 G HN 0.718 nan 8.290 nan 0.000 0.491 17 G N -0.008 108.837 108.800 0.076 0.000 2.517 17 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.222 17 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.222 17 G C 1.505 176.546 174.900 0.233 0.000 1.109 17 G CA 1.652 46.921 45.100 0.282 0.000 0.746 17 G HN 0.760 nan 8.290 nan 0.000 0.576 18 W N 1.827 123.260 121.300 0.222 0.000 2.421 18 W HA -0.111 4.549 4.660 0.000 0.000 0.270 18 W C 2.061 178.714 176.519 0.222 0.000 1.233 18 W CA 1.128 58.578 57.345 0.176 0.000 1.226 18 W CB -1.311 28.183 29.460 0.058 0.000 1.121 18 W HN 0.373 nan 8.180 nan 0.000 0.579 19 S N -0.040 115.256 115.700 -0.672 0.000 2.469 19 S HA -0.224 4.246 4.470 -0.000 0.000 0.238 19 S C 0.973 175.282 174.600 -0.486 0.000 0.998 19 S CA 1.095 58.873 58.200 -0.703 0.000 0.957 19 S CB -1.174 61.345 63.200 -1.135 0.000 0.764 19 S HN 0.397 nan 8.310 nan 0.000 0.514 20 W N 1.488 122.783 121.300 -0.009 0.000 3.239 20 W HA 0.350 5.009 4.660 -0.001 0.000 0.368 20 W C 1.516 178.058 176.519 0.038 0.000 1.154 20 W CA -1.155 56.170 57.345 -0.032 0.000 1.860 20 W CB -0.877 28.551 29.460 -0.054 0.000 1.094 20 W HN 0.517 nan 8.180 nan 0.000 0.643 21 Y N 0.434 120.837 120.300 0.172 0.000 2.256 21 Y HA -0.121 4.429 4.550 0.001 0.000 0.288 21 Y C 1.792 177.753 175.900 0.102 0.000 1.155 21 Y CA 1.484 59.676 58.100 0.154 0.000 1.203 21 Y CB -0.527 38.033 38.460 0.168 0.000 0.980 21 Y HN -0.101 nan 8.280 nan 0.000 0.530 22 K N -0.110 119.891 120.400 -0.666 0.000 2.186 22 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 22 K C 1.806 178.283 176.600 -0.204 0.000 1.052 22 K CA 0.971 56.942 56.287 -0.527 0.000 0.965 22 K CB -0.055 32.062 32.500 -0.639 0.000 0.746 22 K HN 0.328 nan 8.250 nan 0.000 0.457 23 L N 1.775 122.933 121.223 -0.108 0.000 2.162 23 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 23 L C 2.195 179.062 176.870 -0.005 0.000 1.086 23 L CA 1.584 56.406 54.840 -0.030 0.000 0.778 23 L CB -0.228 41.876 42.059 0.075 0.000 0.928 23 L HN -0.063 nan 8.230 nan 0.000 0.446 24 K N -0.220 120.216 120.400 0.060 0.000 2.059 24 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 24 K C -0.582 176.038 176.600 0.033 0.000 1.050 24 K CA 2.242 58.563 56.287 0.056 0.000 0.927 24 K CB -1.020 31.552 32.500 0.120 0.000 0.714 24 K HN 0.301 nan 8.250 nan 0.000 0.447 25 P HA -0.138 nan 4.420 nan 0.000 0.217 25 P C 1.174 178.477 177.300 0.006 0.000 1.151 25 P CA 0.745 63.861 63.100 0.026 0.000 0.828 25 P CB 0.106 31.823 31.700 0.030 0.000 0.788 26 L N -1.276 119.937 121.223 -0.017 0.000 2.265 26 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 26 L C 2.053 178.910 176.870 -0.022 0.000 1.117 26 L CA 1.618 56.442 54.840 -0.027 0.000 0.782 26 L CB -1.164 40.865 42.059 -0.049 0.000 0.914 26 L HN 0.084 nan 8.230 nan 0.000 0.441 27 L N -1.206 120.001 121.223 -0.027 0.000 2.202 27 L HA -0.100 4.239 4.340 -0.000 0.000 0.205 27 L C 2.276 179.200 176.870 0.090 0.000 1.083 27 L CA 0.503 55.341 54.840 -0.004 0.000 0.790 27 L CB -0.106 41.876 42.059 -0.127 0.000 0.942 27 L HN 0.166 nan 8.230 nan 0.000 0.452 28 E N 0.246 120.483 120.200 0.060 0.000 2.204 28 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 28 E C 2.104 178.716 176.600 0.019 0.000 0.989 28 E CA 0.960 57.394 56.400 0.057 0.000 0.824 28 E CB -0.051 29.677 29.700 0.046 0.000 0.756 28 E HN 0.459 nan 8.360 nan 0.000 0.477 29 A N 0.684 123.510 122.820 0.010 0.000 2.167 29 A HA 0.122 4.442 4.320 -0.000 0.000 0.214 29 A C 2.040 179.610 177.584 -0.024 0.000 1.151 29 A CA 1.037 53.071 52.037 -0.006 0.000 0.735 29 A CB -0.038 18.959 19.000 -0.004 0.000 0.802 29 A HN 0.230 nan 8.150 nan 0.000 0.467 30 A N -1.788 121.019 122.820 -0.022 0.000 2.345 30 A HA 0.457 4.777 4.320 -0.000 0.000 0.225 30 A C 1.582 179.016 177.584 -0.250 0.000 1.243 30 A CA 0.960 52.957 52.037 -0.067 0.000 0.875 30 A CB -0.705 18.324 19.000 0.047 0.000 0.929 30 A HN 1.704 nan 8.150 nan 0.000 0.502 31 G N -0.890 107.796 108.800 -0.190 0.000 2.157 31 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.239 31 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.239 31 G C 0.012 174.758 174.900 -0.256 0.000 0.982 31 G CA 0.228 45.189 45.100 -0.231 0.000 0.650 31 G HN 0.647 nan 8.290 nan 0.000 0.527 32 H N 0.167 119.293 119.070 0.093 0.000 2.472 32 H HA 0.508 5.064 4.556 -0.000 0.000 0.335 32 H C 0.407 175.815 175.328 0.133 0.000 1.136 32 H CA -0.132 56.006 56.048 0.150 0.000 1.264 32 H CB 1.566 31.534 29.762 0.342 0.000 1.486 32 H HN 0.324 nan 8.280 nan 0.000 0.517 33 K N 1.376 121.929 120.400 0.255 0.000 2.118 33 K HA 0.459 4.779 4.320 -0.000 0.000 0.264 33 K C -1.027 175.741 176.600 0.280 0.000 1.000 33 K CA -0.493 55.874 56.287 0.134 0.000 0.929 33 K CB 0.743 33.196 32.500 -0.078 0.000 1.021 33 K HN 0.262 nan 8.250 nan 0.000 0.463 34 V N 1.730 121.762 119.914 0.198 0.000 2.971 34 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 34 V C -1.160 175.031 176.094 0.161 0.000 1.130 34 V CA -0.845 61.581 62.300 0.210 0.000 0.964 34 V CB 2.447 34.337 31.823 0.112 0.000 1.029 34 V HN 0.923 nan 8.190 nan 0.000 0.427 35 T N 2.750 117.377 114.554 0.121 0.000 2.965 35 T HA 0.561 4.911 4.350 -0.000 0.000 0.306 35 T C -0.100 174.565 174.700 -0.058 0.000 0.991 35 T CA -0.118 62.026 62.100 0.073 0.000 1.001 35 T CB 1.471 70.421 68.868 0.136 0.000 0.984 35 T HN 0.918 nan 8.240 nan 0.000 0.446 36 A N 4.582 127.388 122.820 -0.023 0.000 3.249 36 A HA 0.577 4.897 4.320 -0.000 0.000 0.297 36 A C 0.708 178.327 177.584 0.058 0.000 1.302 36 A CA -0.740 51.267 52.037 -0.050 0.000 1.074 36 A CB -0.606 18.449 19.000 0.092 0.000 1.132 36 A HN 0.948 nan 8.150 nan 0.000 0.575 37 L N -1.760 119.469 121.223 0.009 0.000 2.483 37 L HA 0.340 4.680 4.340 -0.000 0.000 0.277 37 L C -0.815 176.141 176.870 0.144 0.000 1.248 37 L CA -0.152 54.717 54.840 0.048 0.000 0.825 37 L CB 0.430 42.476 42.059 -0.022 0.000 1.096 37 L HN 0.193 nan 8.230 nan 0.000 0.512 38 D N 2.276 122.771 120.400 0.157 0.000 2.233 38 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 38 D C 0.130 176.556 176.300 0.209 0.000 1.074 38 D CA -0.254 53.912 54.000 0.277 0.000 0.838 38 D CB 1.960 42.891 40.800 0.218 0.000 1.124 38 D HN 0.485 nan 8.370 nan 0.000 0.475 39 L N 1.103 122.527 121.223 0.336 0.000 2.475 39 L HA 0.313 4.653 4.340 -0.000 0.000 0.250 39 L C 1.093 178.058 176.870 0.158 0.000 1.224 39 L CA -0.704 54.136 54.840 0.000 0.000 0.821 39 L CB 0.284 42.109 42.059 -0.390 0.000 1.141 39 L HN 0.347 nan 8.230 nan 0.000 0.494 40 A N 1.277 124.167 122.820 0.117 0.000 2.531 40 A HA 0.354 4.674 4.320 -0.000 0.000 0.236 40 A C 1.038 178.817 177.584 0.325 0.000 1.062 40 A CA 0.360 52.523 52.037 0.210 0.000 0.760 40 A CB -0.168 18.953 19.000 0.203 0.000 0.995 40 A HN 1.351 nan 8.150 nan 0.000 0.501 41 A N 1.945 124.890 122.820 0.208 0.000 2.816 41 A HA -0.087 4.232 4.320 -0.000 0.000 0.270 41 A C 0.672 178.370 177.584 0.190 0.000 1.413 41 A CA 1.285 53.418 52.037 0.161 0.000 0.866 41 A CB -2.324 16.749 19.000 0.123 0.000 1.032 41 A HN 1.551 nan 8.150 nan 0.000 0.642 42 S N -1.846 114.000 115.700 0.243 0.000 2.600 42 S HA 0.779 5.249 4.470 -0.000 0.000 0.300 42 S C 1.317 176.037 174.600 0.201 0.000 1.087 42 S CA 0.228 58.575 58.200 0.246 0.000 0.965 42 S CB 1.687 65.115 63.200 0.380 0.000 1.089 42 S HN 2.307 nan 8.310 nan 0.000 0.496 43 G N 2.201 111.133 108.800 0.220 0.000 2.665 43 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.326 43 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.326 43 G C 0.927 175.925 174.900 0.164 0.000 1.231 43 G CA 1.283 46.548 45.100 0.275 0.000 0.992 43 G HN 1.374 nan 8.290 nan 0.000 0.549 44 T N -1.360 113.283 114.554 0.148 0.000 3.122 44 T HA 0.373 4.723 4.350 -0.000 0.000 0.250 44 T C 0.539 175.288 174.700 0.081 0.000 1.067 44 T CA 0.974 63.129 62.100 0.092 0.000 0.966 44 T CB 0.295 69.210 68.868 0.079 0.000 1.002 44 T HN 0.554 nan 8.240 nan 0.000 0.542 45 D N 1.558 122.019 120.400 0.102 0.000 2.434 45 D HA 0.084 4.724 4.640 -0.000 0.000 0.252 45 D C 1.098 177.438 176.300 0.066 0.000 1.185 45 D CA -0.264 53.790 54.000 0.089 0.000 0.886 45 D CB 0.530 41.400 40.800 0.116 0.000 1.148 45 D HN 0.253 nan 8.370 nan 0.000 0.483 46 L N 2.934 124.187 121.223 0.049 0.000 2.610 46 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 46 L C 1.354 178.243 176.870 0.031 0.000 1.149 46 L CA 0.218 55.078 54.840 0.033 0.000 0.872 46 L CB -0.287 41.787 42.059 0.026 0.000 0.992 46 L HN 0.179 nan 8.230 nan 0.000 0.447 47 R N 0.897 121.425 120.500 0.046 0.000 2.643 47 R HA 0.165 4.505 4.340 -0.000 0.000 0.270 47 R C -0.154 176.166 176.300 0.033 0.000 1.061 47 R CA -0.094 56.035 56.100 0.048 0.000 1.107 47 R CB 0.582 30.925 30.300 0.072 0.000 0.999 47 R HN -0.080 nan 8.270 nan 0.000 0.460 48 K N 1.582 121.991 120.400 0.016 0.000 2.098 48 K HA 0.104 4.424 4.320 -0.000 0.000 0.258 48 K C 0.896 177.471 176.600 -0.041 0.000 0.973 48 K CA -0.500 55.770 56.287 -0.029 0.000 0.898 48 K CB 0.740 33.214 32.500 -0.044 0.000 1.057 48 K HN 0.391 nan 8.250 nan 0.000 0.447 49 I N 1.793 122.283 120.570 -0.134 0.000 2.264 49 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 49 I C 0.861 176.812 176.117 -0.275 0.000 1.111 49 I CA 1.748 62.919 61.300 -0.215 0.000 1.382 49 I CB -0.132 37.633 38.000 -0.392 0.000 1.060 49 I HN 0.678 nan 8.210 nan 0.000 0.418 50 E N 0.715 120.743 120.200 -0.286 0.000 2.331 50 E HA -0.225 4.124 4.350 -0.000 0.000 0.199 50 E C 1.783 178.491 176.600 0.179 0.000 1.008 50 E CA 1.470 57.825 56.400 -0.074 0.000 0.843 50 E CB -0.426 29.272 29.700 -0.004 0.000 0.761 50 E HN 0.665 nan 8.360 nan 0.000 0.507 51 E N 0.249 120.517 120.200 0.112 0.000 2.478 51 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 51 E C -0.051 176.670 176.600 0.201 0.000 1.045 51 E CA -0.010 56.475 56.400 0.143 0.000 0.868 51 E CB 0.186 29.943 29.700 0.096 0.000 0.885 51 E HN 0.252 nan 8.360 nan 0.000 0.505 52 L N 1.551 122.935 121.223 0.268 0.000 2.260 52 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 52 L C 1.232 178.388 176.870 0.477 0.000 1.057 52 L CA -0.105 54.952 54.840 0.362 0.000 0.811 52 L CB 0.930 43.266 42.059 0.462 0.000 1.184 52 L HN -0.013 nan 8.230 nan 0.000 0.429 53 R N 0.773 121.471 120.500 0.330 0.000 2.123 53 R HA 0.090 4.430 4.340 -0.000 0.000 0.209 53 R C 0.594 177.078 176.300 0.307 0.000 1.078 53 R CA 0.715 56.980 56.100 0.274 0.000 1.028 53 R CB 0.480 30.877 30.300 0.162 0.000 0.939 53 R HN 0.747 nan 8.270 nan 0.000 0.463 54 T N -2.082 112.596 114.554 0.206 0.000 2.940 54 T HA 0.203 4.553 4.350 -0.000 0.000 0.288 54 T C 0.683 175.259 174.700 -0.207 0.000 1.045 54 T CA -0.816 61.366 62.100 0.138 0.000 1.018 54 T CB 1.532 70.519 68.868 0.197 0.000 1.151 54 T HN -0.050 nan 8.240 nan 0.000 0.529 55 L N 0.002 121.137 121.223 -0.148 0.000 2.275 55 L HA 0.111 4.451 4.340 -0.000 0.000 0.215 55 L C 1.975 178.708 176.870 -0.228 0.000 1.119 55 L CA 1.453 56.071 54.840 -0.369 0.000 0.790 55 L CB -1.244 40.734 42.059 -0.135 0.000 0.919 55 L HN 0.825 nan 8.230 nan 0.000 0.443 56 Y N -0.364 119.831 120.300 -0.176 0.000 2.337 56 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 56 Y C 2.018 177.880 175.900 -0.062 0.000 1.123 56 Y CA 1.470 59.501 58.100 -0.115 0.000 1.201 56 Y CB 0.060 38.508 38.460 -0.019 0.000 1.011 56 Y HN 0.261 nan 8.280 nan 0.000 0.545 57 D N -0.957 119.441 120.400 -0.004 0.000 2.219 57 D HA -0.183 4.457 4.640 -0.000 0.000 0.205 57 D C 1.523 177.818 176.300 -0.008 0.000 0.970 57 D CA 1.057 55.061 54.000 0.007 0.000 0.851 57 D CB -0.351 40.508 40.800 0.100 0.000 0.943 57 D HN 0.441 nan 8.370 nan 0.000 0.488 58 Y N 1.302 121.455 120.300 -0.246 0.000 2.314 58 Y HA -0.030 4.519 4.550 -0.001 0.000 0.294 58 Y C 1.882 177.692 175.900 -0.149 0.000 1.119 58 Y CA 1.145 59.141 58.100 -0.174 0.000 1.179 58 Y CB -0.205 38.051 38.460 -0.340 0.000 1.025 58 Y HN -0.154 nan 8.280 nan 0.000 0.541 59 T N 1.612 115.970 114.554 -0.327 0.000 3.129 59 T HA -0.018 4.332 4.350 -0.000 0.000 0.251 59 T C 1.803 176.285 174.700 -0.364 0.000 1.117 59 T CA 0.568 62.436 62.100 -0.387 0.000 1.034 59 T CB -0.334 68.356 68.868 -0.295 0.000 0.968 59 T HN 0.227 nan 8.240 nan 0.000 0.526 60 L N 2.683 123.672 121.223 -0.391 0.000 2.034 60 L HA -0.093 4.246 4.340 -0.000 0.000 0.217 60 L C -0.957 175.783 176.870 -0.218 0.000 1.077 60 L CA 2.244 56.860 54.840 -0.373 0.000 0.769 60 L CB -1.406 40.502 42.059 -0.251 0.000 0.890 60 L HN 0.103 nan 8.230 nan 0.000 0.435 61 P HA -0.111 nan 4.420 nan 0.000 0.216 61 P C 0.782 178.005 177.300 -0.128 0.000 1.150 61 P CA 0.854 63.886 63.100 -0.113 0.000 0.837 61 P CB -0.073 31.577 31.700 -0.083 0.000 0.786 68 S N 1.148 116.759 115.700 -0.149 0.000 2.461 68 S HA 0.222 4.692 4.470 -0.000 0.000 0.228 68 S C 0.830 175.384 174.600 -0.077 0.000 1.005 68 S CA 0.186 58.337 58.200 -0.081 0.000 0.942 68 S CB -0.283 62.882 63.200 -0.059 0.000 0.776 68 S HN 0.266 nan 8.310 nan 0.000 0.514 69 L N 2.188 123.340 121.223 -0.117 0.000 2.506 69 L HA 0.069 4.409 4.340 -0.000 0.000 0.281 69 L C 0.921 177.758 176.870 -0.055 0.000 1.228 69 L CA -0.334 54.458 54.840 -0.080 0.000 0.850 69 L CB 0.150 42.143 42.059 -0.109 0.000 1.110 69 L HN 0.118 nan 8.230 nan 0.000 0.496 70 S N 1.258 116.939 115.700 -0.032 0.000 2.632 70 S HA 0.169 4.639 4.470 -0.000 0.000 0.254 70 S C 1.177 175.766 174.600 -0.019 0.000 1.291 70 S CA -0.041 58.147 58.200 -0.020 0.000 0.974 70 S CB 0.924 64.116 63.200 -0.013 0.000 1.016 70 S HN 0.755 nan 8.310 nan 0.000 0.579 71 A N 1.216 124.029 122.820 -0.012 0.000 1.872 71 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 71 A C 1.288 178.859 177.584 -0.021 0.000 1.187 71 A CA 1.599 53.629 52.037 -0.011 0.000 0.614 71 A CB -0.644 18.353 19.000 -0.005 0.000 0.826 71 A HN 0.812 nan 8.150 nan 0.000 0.442 72 D N -0.671 119.720 120.400 -0.016 0.000 2.427 72 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 72 D C 0.165 176.460 176.300 -0.008 0.000 1.157 72 D CA -0.098 53.894 54.000 -0.015 0.000 0.828 72 D CB -0.364 40.436 40.800 -0.000 0.000 0.974 72 D HN 0.508 nan 8.370 nan 0.000 0.498 73 E N 1.125 121.315 120.200 -0.016 0.000 2.079 73 E HA 0.178 4.528 4.350 -0.000 0.000 0.252 73 E C -0.702 175.885 176.600 -0.021 0.000 0.992 73 E CA -0.508 55.894 56.400 0.004 0.000 0.829 73 E CB 0.282 29.985 29.700 0.006 0.000 1.158 73 E HN 0.026 nan 8.360 nan 0.000 0.435 74 K N 1.362 121.739 120.400 -0.038 0.000 2.118 74 K HA 0.417 4.737 4.320 -0.000 0.000 0.267 74 K C -0.345 176.258 176.600 0.006 0.000 0.991 74 K CA -0.681 55.504 56.287 -0.170 0.000 0.916 74 K CB 1.789 33.910 32.500 -0.631 0.000 1.041 74 K HN 0.271 nan 8.250 nan 0.000 0.455 75 V N -0.741 119.121 119.914 -0.088 0.000 3.102 75 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 75 V C -0.774 175.263 176.094 -0.095 0.000 1.135 75 V CA -1.063 61.178 62.300 -0.097 0.000 1.022 75 V CB 1.594 33.213 31.823 -0.340 0.000 1.056 75 V HN 0.627 nan 8.190 nan 0.000 0.436 76 I N 2.871 123.302 120.570 -0.233 0.000 2.307 76 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 76 I C -0.240 175.750 176.117 -0.212 0.000 1.021 76 I CA -0.353 60.809 61.300 -0.230 0.000 1.224 76 I CB 1.315 39.039 38.000 -0.459 0.000 1.376 76 I HN 0.469 nan 8.210 nan 0.000 0.470 77 L N 6.863 127.966 121.223 -0.199 0.000 2.371 77 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 77 L C -0.408 176.320 176.870 -0.237 0.000 1.124 77 L CA -0.513 54.187 54.840 -0.232 0.000 0.816 77 L CB 1.438 43.351 42.059 -0.245 0.000 1.129 77 L HN 0.327 nan 8.230 nan 0.000 0.448 78 V N 2.199 121.952 119.914 -0.268 0.000 2.419 78 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 78 V C 0.284 176.231 176.094 -0.245 0.000 1.017 78 V CA -0.578 61.565 62.300 -0.261 0.000 0.844 78 V CB 1.448 33.102 31.823 -0.281 0.000 1.011 78 V HN 0.859 nan 8.190 nan 0.000 0.429 79 G N 2.385 111.033 108.800 -0.254 0.000 2.370 79 G HA2 0.484 4.444 3.960 -0.000 0.000 0.317 79 G HA3 0.484 4.444 3.960 -0.000 0.000 0.317 79 G C -0.771 174.154 174.900 0.042 0.000 1.162 79 G CA -0.294 44.731 45.100 -0.126 0.000 0.922 79 G HN 0.739 nan 8.290 nan 0.000 0.454 80 H N 2.874 122.011 119.070 0.112 0.000 2.467 80 H HA 0.441 4.996 4.556 -0.000 0.000 0.326 80 H C 0.897 176.251 175.328 0.044 0.000 1.094 80 H CA 0.397 56.479 56.048 0.056 0.000 1.253 80 H CB 1.645 31.436 29.762 0.048 0.000 1.439 80 H HN 0.676 nan 8.280 nan 0.000 0.479 81 S N 2.695 117.970 115.700 -0.709 0.000 4.150 81 S HA -0.348 4.122 4.470 -0.000 0.000 0.551 81 S C 1.472 176.065 174.600 -0.013 0.000 1.874 81 S CA 1.641 59.581 58.200 -0.434 0.000 4.241 81 S CB -1.159 61.832 63.200 -0.348 0.000 0.292 81 S HN 0.630 nan 8.310 nan 0.000 0.469 82 L N 3.144 124.506 121.223 0.232 0.000 2.465 82 L HA 0.250 4.590 4.340 -0.000 0.000 0.224 82 L C 2.285 179.376 176.870 0.369 0.000 1.145 82 L CA 2.201 57.321 54.840 0.467 0.000 0.834 82 L CB -1.193 41.182 42.059 0.527 0.000 0.944 82 L HN 0.637 nan 8.230 nan 0.000 0.451 83 G N -0.622 108.323 108.800 0.242 0.000 2.462 83 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 83 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 83 G C 1.013 175.997 174.900 0.139 0.000 1.121 83 G CA 0.513 45.703 45.100 0.150 0.000 0.758 83 G HN 0.577 nan 8.290 nan 0.000 0.559 87 L N 2.021 123.270 121.223 0.043 0.000 2.189 87 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 87 L C 2.121 179.081 176.870 0.149 0.000 1.097 87 L CA 2.063 56.904 54.840 0.002 0.000 0.764 87 L CB -0.935 41.014 42.059 -0.182 0.000 0.900 87 L HN 0.453 nan 8.230 nan 0.000 0.436 88 G N -1.191 107.748 108.800 0.232 0.000 2.434 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.214 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.214 88 G C 1.486 176.692 174.900 0.510 0.000 1.202 88 G CA 0.640 45.886 45.100 0.243 0.000 0.788 88 G HN 0.260 nan 8.290 nan 0.000 0.539 89 L N 1.692 123.192 121.223 0.461 0.000 2.043 89 L HA 0.102 4.442 4.340 -0.000 0.000 0.212 89 L C 2.458 179.472 176.870 0.241 0.000 1.075 89 L CA 0.869 55.877 54.840 0.279 0.000 0.752 89 L CB -1.130 40.982 42.059 0.088 0.000 0.891 89 L HN 0.325 nan 8.230 nan 0.000 0.432 93 K N -0.277 120.115 120.400 -0.014 0.000 2.007 93 K HA 0.101 4.421 4.320 -0.000 0.000 0.206 93 K C 0.132 176.422 176.600 -0.515 0.000 1.047 93 K CA 1.580 57.657 56.287 -0.351 0.000 0.937 93 K CB -0.081 32.070 32.500 -0.583 0.000 0.718 93 K HN 0.226 nan 8.250 nan 0.000 0.438 94 Y N 0.532 120.858 120.300 0.043 0.000 2.635 94 Y HA 0.295 4.844 4.550 -0.000 0.000 0.373 94 Y C -1.965 173.924 175.900 -0.019 0.000 1.000 94 Y CA -2.253 55.849 58.100 0.003 0.000 1.219 94 Y CB 0.961 39.411 38.460 -0.016 0.000 1.294 94 Y HN 0.170 nan 8.280 nan 0.000 0.612 95 P HA -0.191 nan 4.420 nan 0.000 0.218 95 P C 1.089 178.379 177.300 -0.018 0.000 1.152 95 P CA 1.285 64.396 63.100 0.019 0.000 0.826 95 P CB 0.427 32.134 31.700 0.012 0.000 0.790 96 Q N 0.538 120.335 119.800 -0.006 0.000 2.515 96 Q HA -0.042 4.298 4.340 -0.000 0.000 0.212 96 Q C 0.798 176.750 176.000 -0.080 0.000 0.970 96 Q CA 0.979 56.758 55.803 -0.040 0.000 0.941 96 Q CB -0.439 28.288 28.738 -0.019 0.000 0.998 96 Q HN 0.277 nan 8.270 nan 0.000 0.518 97 K N 0.610 120.969 120.400 -0.069 0.000 2.758 97 K HA 0.443 4.763 4.320 -0.000 0.000 0.208 97 K C -0.724 175.759 176.600 -0.195 0.000 1.091 97 K CA -0.105 56.104 56.287 -0.130 0.000 1.059 97 K CB 0.779 33.241 32.500 -0.064 0.000 0.801 97 K HN 0.129 nan 8.250 nan 0.000 0.470 98 I N 0.403 120.839 120.570 -0.223 0.000 2.500 98 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 98 I C 0.201 176.177 176.117 -0.234 0.000 1.063 98 I CA -0.751 60.421 61.300 -0.214 0.000 1.062 98 I CB 1.380 39.298 38.000 -0.136 0.000 1.223 98 I HN 0.081 nan 8.210 nan 0.000 0.435 99 Y N 4.569 124.788 120.300 -0.134 0.000 2.274 99 Y HA 0.109 4.659 4.550 -0.000 0.000 0.290 99 Y C 1.291 177.092 175.900 -0.165 0.000 1.145 99 Y CA 1.131 59.160 58.100 -0.119 0.000 1.203 99 Y CB 0.179 38.569 38.460 -0.118 0.000 0.984 99 Y HN 0.713 nan 8.280 nan 0.000 0.533 100 A N -1.221 121.561 122.820 -0.063 0.000 2.550 100 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 100 A C -1.733 175.742 177.584 -0.182 0.000 1.001 100 A CA -0.476 51.445 52.037 -0.193 0.000 0.660 100 A CB -0.269 18.512 19.000 -0.365 0.000 1.308 100 A HN 0.157 nan 8.150 nan 0.000 0.426 101 A N 0.385 123.088 122.820 -0.195 0.000 2.304 101 A HA 0.695 5.014 4.320 -0.000 0.000 0.323 101 A C -0.638 176.788 177.584 -0.263 0.000 1.195 101 A CA -0.443 51.434 52.037 -0.267 0.000 0.826 101 A CB 0.839 19.674 19.000 -0.275 0.000 1.184 101 A HN 1.692 nan 8.150 nan 0.000 0.496 102 V N 2.774 122.479 119.914 -0.349 0.000 2.334 102 V HA 0.330 4.450 4.120 -0.000 0.000 0.281 102 V C -1.096 174.761 176.094 -0.396 0.000 1.016 102 V CA -0.167 61.998 62.300 -0.224 0.000 0.832 102 V CB 0.360 32.118 31.823 -0.108 0.000 0.999 102 V HN 0.685 nan 8.190 nan 0.000 0.439 103 F N 5.222 125.075 119.950 -0.162 0.000 2.351 103 F HA 0.399 4.926 4.527 0.000 0.000 0.362 103 F C 0.134 175.628 175.800 -0.509 0.000 1.131 103 F CA -0.667 57.165 58.000 -0.280 0.000 1.187 103 F CB 1.058 39.901 39.000 -0.262 0.000 1.434 103 F HN 0.343 nan 8.300 nan 0.000 0.553 104 L N 4.531 125.652 121.223 -0.170 0.000 2.454 104 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 104 L C 0.912 177.684 176.870 -0.163 0.000 1.139 104 L CA -0.302 54.469 54.840 -0.114 0.000 0.911 104 L CB -0.750 41.369 42.059 0.099 0.000 1.262 104 L HN 0.742 nan 8.230 nan 0.000 0.453 105 A N 3.680 126.334 122.820 -0.277 0.000 2.511 105 A HA 0.021 4.341 4.320 -0.000 0.000 0.297 105 A C 0.732 178.194 177.584 -0.204 0.000 1.476 105 A CA 1.100 53.063 52.037 -0.123 0.000 0.757 105 A CB -2.008 16.977 19.000 -0.025 0.000 1.072 105 A HN 1.503 nan 8.150 nan 0.000 0.413 106 A N -0.631 122.069 122.820 -0.200 0.000 2.312 106 A HA 0.955 5.275 4.320 -0.000 0.000 0.310 106 A C -0.011 177.623 177.584 0.084 0.000 1.139 106 A CA -0.672 51.296 52.037 -0.115 0.000 0.886 106 A CB 0.725 19.754 19.000 0.049 0.000 1.350 106 A HN 0.781 nan 8.150 nan 0.000 0.479 110 D N -2.057 118.364 120.400 0.036 0.000 2.610 110 D HA 0.518 5.158 4.640 -0.000 0.000 0.271 110 D C -0.480 175.831 176.300 0.018 0.000 1.174 110 D CA -0.537 53.538 54.000 0.125 0.000 0.949 110 D CB 0.805 41.755 40.800 0.251 0.000 1.430 110 D HN 0.281 nan 8.370 nan 0.000 0.467 111 S N -0.656 115.120 115.700 0.127 0.000 2.489 111 S HA 0.415 4.885 4.470 -0.000 0.000 0.237 111 S C 0.444 175.070 174.600 0.044 0.000 1.220 111 S CA -0.407 57.864 58.200 0.117 0.000 1.231 111 S CB -0.493 62.855 63.200 0.247 0.000 0.900 111 S HN 0.460 nan 8.310 nan 0.000 0.492 112 V N -1.621 118.270 119.914 -0.038 0.000 3.305 112 V HA 0.334 4.454 4.120 -0.000 0.000 0.247 112 V C 0.659 176.480 176.094 -0.455 0.000 1.426 112 V CA 0.081 62.225 62.300 -0.259 0.000 1.162 112 V CB -0.469 31.119 31.823 -0.392 0.000 0.961 112 V HN 0.578 nan 8.190 nan 0.000 0.449 113 H N 0.450 119.432 119.070 -0.147 0.000 2.858 113 H HA 0.454 5.010 4.556 -0.000 0.000 0.318 113 H C -0.515 174.789 175.328 -0.039 0.000 1.419 113 H CA -0.812 55.103 56.048 -0.223 0.000 1.373 113 H CB 0.722 30.074 29.762 -0.682 0.000 1.915 113 H HN 0.209 nan 8.280 nan 0.000 0.704 114 N N -0.270 118.524 118.700 0.157 0.000 2.381 114 N HA -0.045 4.695 4.740 -0.000 0.000 0.241 114 N C 0.786 176.438 175.510 0.236 0.000 1.279 114 N CA -0.141 52.994 53.050 0.142 0.000 0.896 114 N CB 0.689 39.253 38.487 0.128 0.000 1.118 114 N HN 0.365 nan 8.380 nan 0.000 0.438 115 S N -0.150 115.659 115.700 0.182 0.000 2.442 115 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 115 S C 1.601 176.411 174.600 0.350 0.000 1.007 115 S CA 0.929 59.310 58.200 0.301 0.000 0.965 115 S CB -0.106 63.204 63.200 0.184 0.000 0.773 115 S HN 0.713 nan 8.310 nan 0.000 0.504 116 S N 0.426 116.290 115.700 0.273 0.000 2.597 116 S HA 0.199 4.669 4.470 -0.000 0.000 0.224 116 S C 1.164 175.917 174.600 0.255 0.000 0.955 116 S CA -0.494 57.848 58.200 0.237 0.000 0.933 116 S CB -0.499 62.804 63.200 0.172 0.000 0.788 116 S HN 0.340 nan 8.310 nan 0.000 0.488 117 F N 4.081 124.126 119.950 0.159 0.000 2.011 117 F HA -0.198 4.329 4.527 -0.000 0.000 0.296 117 F C 2.332 178.232 175.800 0.168 0.000 1.144 117 F CA 2.099 60.182 58.000 0.139 0.000 1.185 117 F CB -1.045 38.046 39.000 0.152 0.000 0.961 117 F HN 0.200 nan 8.300 nan 0.000 0.485 118 V N -0.349 119.607 119.914 0.070 0.000 2.380 118 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 118 V C 2.403 178.545 176.094 0.080 0.000 1.063 118 V CA 2.193 64.538 62.300 0.074 0.000 1.055 118 V CB -1.433 30.561 31.823 0.285 0.000 0.657 118 V HN 0.510 nan 8.190 nan 0.000 0.455 119 L N -0.135 121.058 121.223 -0.050 0.000 2.056 119 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 119 L C 2.915 179.744 176.870 -0.067 0.000 1.078 119 L CA 2.079 56.810 54.840 -0.182 0.000 0.749 119 L CB -0.679 41.283 42.059 -0.161 0.000 0.901 119 L HN 0.368 nan 8.230 nan 0.000 0.433 120 E N -0.355 119.816 120.200 -0.049 0.000 2.058 120 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 120 E C 2.272 178.779 176.600 -0.155 0.000 0.997 120 E CA 1.026 57.390 56.400 -0.059 0.000 0.801 120 E CB -0.033 29.668 29.700 0.002 0.000 0.746 120 E HN 0.429 nan 8.360 nan 0.000 0.450 121 Q N -0.209 119.440 119.800 -0.251 0.000 2.170 121 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 121 Q C 1.987 177.722 176.000 -0.441 0.000 0.976 121 Q CA 1.200 56.772 55.803 -0.385 0.000 0.858 121 Q CB -0.450 27.885 28.738 -0.672 0.000 0.907 121 Q HN 0.448 nan 8.270 nan 0.000 0.433 122 Y N 1.959 121.888 120.300 -0.618 0.000 2.200 122 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 122 Y C 1.674 177.264 175.900 -0.516 0.000 1.137 122 Y CA 1.611 59.074 58.100 -1.062 0.000 1.163 122 Y CB -0.285 37.725 38.460 -0.750 0.000 0.988 122 Y HN 0.118 nan 8.280 nan 0.000 0.518 123 N N 0.468 118.968 118.700 -0.332 0.000 2.120 123 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 123 N C 1.500 176.843 175.510 -0.280 0.000 1.024 123 N CA 1.824 54.719 53.050 -0.258 0.000 0.852 123 N CB -0.242 38.198 38.487 -0.078 0.000 1.003 123 N HN 0.506 nan 8.380 nan 0.000 0.424 124 E N -0.089 119.956 120.200 -0.258 0.000 2.409 124 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 124 E C 0.721 177.170 176.600 -0.251 0.000 1.024 124 E CA 0.565 56.839 56.400 -0.210 0.000 0.861 124 E CB 0.091 29.688 29.700 -0.172 0.000 0.788 124 E HN 0.358 nan 8.360 nan 0.000 0.521 125 R N 0.073 120.349 120.500 -0.373 0.000 2.577 125 R HA 0.163 4.503 4.340 -0.000 0.000 0.344 125 R C -0.402 175.646 176.300 -0.420 0.000 1.037 125 R CA 0.106 55.990 56.100 -0.361 0.000 1.102 125 R CB 1.147 31.215 30.300 -0.387 0.000 1.313 125 R HN -0.145 nan 8.270 nan 0.000 0.561 126 T N 2.827 117.105 114.554 -0.460 0.000 3.186 126 T HA 0.217 4.567 4.350 -0.000 0.000 0.320 126 T C -2.674 171.851 174.700 -0.291 0.000 0.955 126 T CA -1.199 60.617 62.100 -0.473 0.000 1.030 126 T CB 2.301 70.645 68.868 -0.874 0.000 1.013 126 T HN -0.025 nan 8.240 nan 0.000 0.454 127 P HA 0.232 nan 4.420 nan 0.000 0.268 127 P C 0.998 178.273 177.300 -0.042 0.000 1.205 127 P CA -0.268 62.770 63.100 -0.103 0.000 0.771 127 P CB 0.820 32.469 31.700 -0.085 0.000 0.858 128 A N 3.650 126.489 122.820 0.031 0.000 1.971 128 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 128 A C 2.052 179.736 177.584 0.166 0.000 1.182 128 A CA 2.295 54.420 52.037 0.147 0.000 0.649 128 A CB -1.287 17.737 19.000 0.040 0.000 0.818 128 A HN 0.769 nan 8.150 nan 0.000 0.458 129 E N -0.257 119.980 120.200 0.061 0.000 2.209 129 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 129 E C 1.551 178.185 176.600 0.057 0.000 0.993 129 E CA 1.278 57.712 56.400 0.057 0.000 0.819 129 E CB -0.656 29.054 29.700 0.017 0.000 0.745 129 E HN 0.756 nan 8.360 nan 0.000 0.477 130 N N -0.094 118.591 118.700 -0.025 0.000 2.364 130 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 130 N C 0.666 176.173 175.510 -0.005 0.000 1.022 130 N CA 1.076 54.081 53.050 -0.075 0.000 0.883 130 N CB -0.140 38.195 38.487 -0.252 0.000 0.965 130 N HN 0.405 nan 8.380 nan 0.000 0.438 131 W N 1.666 122.993 121.300 0.045 0.000 3.180 131 W HA 0.221 4.881 4.660 0.000 0.000 0.254 131 W C 1.244 177.713 176.519 -0.083 0.000 1.318 131 W CA -0.415 56.819 57.345 -0.184 0.000 1.608 131 W CB -0.279 29.138 29.460 -0.071 0.000 1.124 131 W HN -0.042 nan 8.180 nan 0.000 0.694 132 L N 0.441 121.826 121.223 0.271 0.000 5.005 132 L HA -0.466 3.874 4.340 -0.000 0.000 0.053 132 L C 1.748 178.741 176.870 0.204 0.000 2.947 132 L CA 1.890 56.876 54.840 0.243 0.000 1.617 132 L CB -1.300 40.955 42.059 0.326 0.000 2.837 132 L HN 0.106 nan 8.230 nan 0.000 0.872 133 D N -0.750 119.773 120.400 0.205 0.000 2.325 133 D HA 0.067 4.707 4.640 -0.000 0.000 0.225 133 D C 0.489 176.858 176.300 0.116 0.000 1.096 133 D CA 0.262 54.349 54.000 0.145 0.000 0.844 133 D CB -0.410 40.460 40.800 0.117 0.000 0.925 133 D HN 0.347 nan 8.370 nan 0.000 0.513 134 T N 1.241 115.864 114.554 0.114 0.000 2.946 134 T HA -0.016 4.334 4.350 -0.000 0.000 0.311 134 T C 0.228 174.933 174.700 0.008 0.000 1.063 134 T CA 0.113 62.231 62.100 0.030 0.000 1.139 134 T CB 0.918 69.765 68.868 -0.036 0.000 0.994 134 T HN 0.085 nan 8.240 nan 0.000 0.547 135 Q N 1.955 121.690 119.800 -0.108 0.000 2.314 135 Q HA 0.327 4.667 4.340 -0.000 0.000 0.259 135 Q C -1.265 174.570 176.000 -0.274 0.000 0.951 135 Q CA -0.173 55.598 55.803 -0.053 0.000 0.909 135 Q CB 0.948 29.732 28.738 0.077 0.000 1.236 135 Q HN 0.565 nan 8.270 nan 0.000 0.444 136 F N 4.025 123.930 119.950 -0.074 0.000 2.347 136 F HA 0.437 4.965 4.527 0.001 0.000 0.366 136 F C -0.109 175.654 175.800 -0.061 0.000 1.107 136 F CA -0.383 57.549 58.000 -0.114 0.000 1.058 136 F CB 0.931 39.817 39.000 -0.190 0.000 1.236 136 F HN 0.204 nan 8.300 nan 0.000 0.456 137 L N 5.490 126.754 121.223 0.069 0.000 2.370 137 L HA 0.600 4.940 4.340 -0.000 0.000 0.266 137 L C -2.462 174.471 176.870 0.105 0.000 1.002 137 L CA -2.202 52.677 54.840 0.065 0.000 0.818 137 L CB 2.899 44.973 42.059 0.024 0.000 1.325 137 L HN 0.271 nan 8.230 nan 0.000 0.418 138 P HA 0.166 nan 4.420 nan 0.000 0.282 138 P C -1.191 176.215 177.300 0.176 0.000 1.249 138 P CA -0.038 63.120 63.100 0.097 0.000 0.806 138 P CB 0.911 32.628 31.700 0.029 0.000 0.984 139 Y N -0.416 119.864 120.300 -0.034 0.000 2.863 139 Y HA 0.575 5.125 4.550 0.000 0.000 0.254 139 Y C 0.185 176.076 175.900 -0.016 0.000 1.124 139 Y CA -0.758 57.324 58.100 -0.030 0.000 1.203 139 Y CB -0.231 38.202 38.460 -0.045 0.000 1.269 139 Y HN 0.381 nan 8.280 nan 0.000 0.586 140 G N 0.854 109.504 108.800 -0.249 0.000 2.795 140 G HA2 0.517 4.477 3.960 -0.000 0.000 0.267 140 G HA3 0.517 4.477 3.960 -0.000 0.000 0.267 140 G C -0.649 174.191 174.900 -0.100 0.000 1.362 140 G CA -0.425 44.530 45.100 -0.242 0.000 1.048 140 G HN 0.449 nan 8.290 nan 0.000 0.547 141 S N -0.486 115.165 115.700 -0.082 0.000 2.738 141 S HA 0.536 5.006 4.470 -0.000 0.000 0.284 141 S C -1.240 173.334 174.600 -0.044 0.000 1.146 141 S CA -0.702 57.471 58.200 -0.045 0.000 0.997 141 S CB 2.346 65.527 63.200 -0.032 0.000 1.081 141 S HN 0.335 nan 8.310 nan 0.000 0.553 142 P HA -0.120 nan 4.420 nan 0.000 0.217 142 P C 0.972 178.255 177.300 -0.029 0.000 1.150 142 P CA 1.447 64.531 63.100 -0.026 0.000 0.832 142 P CB -0.132 31.557 31.700 -0.018 0.000 0.787 143 E N -0.358 119.826 120.200 -0.027 0.000 2.400 143 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 143 E C 1.039 177.619 176.600 -0.032 0.000 1.012 143 E CA 0.014 56.398 56.400 -0.026 0.000 0.875 143 E CB -0.019 29.669 29.700 -0.019 0.000 0.859 143 E HN 0.177 nan 8.360 nan 0.000 0.498 144 E N 2.626 122.800 120.200 -0.042 0.000 2.916 144 E HA 0.194 4.544 4.350 -0.000 0.000 0.217 144 E C -2.472 174.074 176.600 -0.091 0.000 1.100 144 E CA -2.646 53.722 56.400 -0.054 0.000 0.891 144 E CB 1.135 30.808 29.700 -0.045 0.000 1.311 144 E HN 0.062 nan 8.360 nan 0.000 0.421 145 P HA 0.104 nan 4.420 nan 0.000 0.268 145 P C -0.568 176.614 177.300 -0.196 0.000 1.204 145 P CA 0.030 63.056 63.100 -0.122 0.000 0.768 145 P CB 0.950 32.603 31.700 -0.078 0.000 0.842 146 L N 2.972 123.999 121.223 -0.327 0.000 2.439 146 L HA 0.373 4.713 4.340 -0.000 0.000 0.270 146 L C 0.041 176.677 176.870 -0.391 0.000 0.972 146 L CA -0.334 54.152 54.840 -0.590 0.000 0.836 146 L CB 2.360 43.578 42.059 -1.402 0.000 1.255 146 L HN 0.243 nan 8.230 nan 0.000 0.404 147 T N 0.902 115.408 114.554 -0.078 0.000 2.797 147 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 147 T C 0.085 174.911 174.700 0.209 0.000 0.991 147 T CA -0.591 61.580 62.100 0.119 0.000 0.979 147 T CB 1.706 70.611 68.868 0.061 0.000 0.943 147 T HN 0.679 nan 8.240 nan 0.000 0.444 151 F N 3.479 123.321 119.950 -0.179 0.000 2.629 151 F HA 0.416 4.944 4.527 0.001 0.000 0.369 151 F C 1.369 176.946 175.800 -0.372 0.000 1.125 151 F CA 0.576 58.515 58.000 -0.101 0.000 1.330 151 F CB 0.012 39.130 39.000 0.197 0.000 1.071 151 F HN 0.551 nan 8.300 nan 0.000 0.595 152 G N 3.064 111.929 108.800 0.109 0.000 2.461 152 G HA2 0.473 4.433 3.960 -0.000 0.000 0.329 152 G HA3 0.473 4.433 3.960 -0.000 0.000 0.329 152 G C -1.937 172.978 174.900 0.026 0.000 1.170 152 G CA -1.294 43.794 45.100 -0.019 0.000 0.935 152 G HN 0.384 nan 8.290 nan 0.000 0.492 153 P HA -0.092 nan 4.420 nan 0.000 0.217 153 P C 1.341 178.610 177.300 -0.052 0.000 1.150 153 P CA 0.983 64.044 63.100 -0.066 0.000 0.832 153 P CB 0.357 32.014 31.700 -0.072 0.000 0.787 154 K N -0.478 119.941 120.400 0.032 0.000 2.031 154 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 154 K C 2.063 178.747 176.600 0.141 0.000 1.049 154 K CA 0.937 57.275 56.287 0.085 0.000 0.939 154 K CB -1.207 31.410 32.500 0.196 0.000 0.717 154 K HN 0.212 nan 8.250 nan 0.000 0.438 155 F N 1.031 121.005 119.950 0.039 0.000 2.604 155 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 155 F C 1.640 177.407 175.800 -0.055 0.000 1.131 155 F CA 0.300 58.316 58.000 0.027 0.000 1.457 155 F CB 0.225 39.267 39.000 0.070 0.000 1.095 155 F HN -0.117 nan 8.300 nan 0.000 0.574 156 L N -0.062 121.104 121.223 -0.097 0.000 2.202 156 L HA 0.251 4.591 4.340 -0.000 0.000 0.205 156 L C 2.372 179.135 176.870 -0.178 0.000 1.083 156 L CA 1.625 56.354 54.840 -0.186 0.000 0.790 156 L CB -0.975 40.985 42.059 -0.166 0.000 0.942 156 L HN 0.110 nan 8.230 nan 0.000 0.452 157 A N -2.455 120.227 122.820 -0.230 0.000 2.132 157 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 157 A C 1.717 179.144 177.584 -0.262 0.000 1.154 157 A CA 0.564 52.446 52.037 -0.257 0.000 0.753 157 A CB -0.477 18.296 19.000 -0.378 0.000 0.826 157 A HN 0.497 nan 8.150 nan 0.000 0.469 158 H N -1.043 117.978 119.070 -0.081 0.000 2.648 158 H HA 0.223 4.780 4.556 0.000 0.000 0.265 158 H C 0.737 175.978 175.328 -0.145 0.000 0.961 158 H CA 0.659 56.660 56.048 -0.078 0.000 1.185 158 H CB 0.650 30.388 29.762 -0.040 0.000 1.449 158 H HN 0.283 nan 8.280 nan 0.000 0.523 159 K N 0.133 120.416 120.400 -0.196 0.000 2.491 159 K HA 0.290 4.610 4.320 -0.000 0.000 0.211 159 K C 1.377 177.763 176.600 -0.356 0.000 1.210 159 K CA 0.127 56.207 56.287 -0.346 0.000 1.003 159 K CB 1.473 33.573 32.500 -0.667 0.000 1.009 159 K HN 0.182 nan 8.250 nan 0.000 0.577 160 L N -1.553 119.527 121.223 -0.239 0.000 2.713 160 L HA 0.218 4.558 4.340 -0.000 0.000 0.223 160 L C 0.705 177.567 176.870 -0.013 0.000 1.040 160 L CA 0.199 54.991 54.840 -0.080 0.000 0.894 160 L CB 0.211 42.282 42.059 0.019 0.000 1.361 160 L HN -0.091 nan 8.230 nan 0.000 0.490 161 Y N 1.515 121.759 120.300 -0.093 0.000 2.555 161 Y HA 0.085 4.635 4.550 0.000 0.000 0.259 161 Y C 2.312 178.180 175.900 -0.055 0.000 1.179 161 Y CA -0.810 57.260 58.100 -0.051 0.000 1.230 161 Y CB -0.111 38.330 38.460 -0.032 0.000 1.146 161 Y HN 0.193 nan 8.280 nan 0.000 0.526 162 Q N 0.641 120.476 119.800 0.058 0.000 2.197 162 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 162 Q C 0.864 176.881 176.000 0.027 0.000 0.984 162 Q CA 1.884 57.710 55.803 0.037 0.000 0.869 162 Q CB -0.518 28.240 28.738 0.033 0.000 0.906 162 Q HN 0.553 nan 8.270 nan 0.000 0.426 163 L N 0.360 121.587 121.223 0.007 0.000 2.667 163 L HA 0.236 4.576 4.340 -0.000 0.000 0.232 163 L C 0.493 177.359 176.870 -0.007 0.000 1.138 163 L CA -0.629 54.209 54.840 -0.005 0.000 0.921 163 L CB 0.549 42.595 42.059 -0.021 0.000 1.180 163 L HN 0.150 nan 8.230 nan 0.000 0.487 164 C N -0.207 119.102 119.300 0.016 0.000 2.347 164 C HA 0.430 4.890 4.460 -0.000 0.000 0.366 164 C C 1.307 176.339 174.990 0.070 0.000 1.241 164 C CA -0.764 58.276 59.018 0.037 0.000 2.360 164 C CB 1.548 29.333 27.740 0.075 0.000 2.290 164 C HN 0.512 nan 8.230 nan 0.000 0.587 165 S N 2.154 117.901 115.700 0.078 0.000 2.632 165 S HA 0.271 4.741 4.470 -0.000 0.000 0.267 165 S C -1.528 173.119 174.600 0.077 0.000 1.276 165 S CA -0.603 57.637 58.200 0.066 0.000 0.998 165 S CB 0.695 63.930 63.200 0.059 0.000 0.953 165 S HN 0.692 nan 8.310 nan 0.000 0.547 166 P HA -0.064 nan 4.420 nan 0.000 0.219 166 P C 0.783 178.097 177.300 0.022 0.000 1.150 166 P CA 1.098 64.210 63.100 0.020 0.000 0.814 166 P CB 0.050 31.753 31.700 0.004 0.000 0.787 167 E N 0.596 120.820 120.200 0.041 0.000 2.031 167 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 167 E C 1.843 178.486 176.600 0.073 0.000 0.994 167 E CA 1.447 57.873 56.400 0.043 0.000 0.800 167 E CB -0.946 28.791 29.700 0.061 0.000 0.752 167 E HN 0.225 nan 8.360 nan 0.000 0.447 168 D N -0.219 120.270 120.400 0.148 0.000 2.263 168 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 168 D C 1.806 178.245 176.300 0.232 0.000 0.971 168 D CA 0.438 54.595 54.000 0.262 0.000 0.867 168 D CB -0.073 40.919 40.800 0.319 0.000 0.929 168 D HN 0.086 nan 8.370 nan 0.000 0.492 169 L N 0.832 122.108 121.223 0.089 0.000 2.049 169 L HA 0.087 4.427 4.340 -0.000 0.000 0.203 169 L C 2.121 178.879 176.870 -0.186 0.000 1.074 169 L CA 1.714 56.457 54.840 -0.161 0.000 0.749 169 L CB -1.010 40.977 42.059 -0.121 0.000 0.907 169 L HN -0.044 nan 8.230 nan 0.000 0.439 170 A N -0.161 122.596 122.820 -0.104 0.000 1.917 170 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 170 A C 2.286 179.783 177.584 -0.146 0.000 1.182 170 A CA 2.186 54.155 52.037 -0.114 0.000 0.633 170 A CB -1.237 17.717 19.000 -0.077 0.000 0.819 170 A HN 0.553 nan 8.150 nan 0.000 0.448 171 L N -0.179 120.969 121.223 -0.125 0.000 2.013 171 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 171 L C 2.669 179.346 176.870 -0.322 0.000 1.073 171 L CA 2.524 57.244 54.840 -0.201 0.000 0.753 171 L CB -0.923 41.061 42.059 -0.126 0.000 0.890 171 L HN 0.354 nan 8.230 nan 0.000 0.432 172 A N -1.563 121.123 122.820 -0.223 0.000 1.933 172 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 172 A C 2.358 179.786 177.584 -0.261 0.000 1.175 172 A CA 1.878 53.779 52.037 -0.227 0.000 0.628 172 A CB -0.964 17.921 19.000 -0.193 0.000 0.814 172 A HN 0.556 nan 8.150 nan 0.000 0.444 173 S N 0.473 116.025 115.700 -0.246 0.000 2.400 173 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 173 S C 2.108 176.612 174.600 -0.160 0.000 1.025 173 S CA 1.694 59.780 58.200 -0.190 0.000 0.993 173 S CB -0.324 62.776 63.200 -0.166 0.000 0.808 173 S HN 0.883 nan 8.310 nan 0.000 0.478 174 S N 0.298 115.875 115.700 -0.204 0.000 2.548 174 S HA 0.286 4.756 4.470 -0.000 0.000 0.215 174 S C 1.315 175.774 174.600 -0.235 0.000 0.976 174 S CA 0.013 58.101 58.200 -0.187 0.000 0.908 174 S CB -0.157 62.931 63.200 -0.188 0.000 0.781 174 S HN 0.397 nan 8.310 nan 0.000 0.519 175 L N 1.510 122.521 121.223 -0.353 0.000 2.672 175 L HA 0.317 4.657 4.340 -0.000 0.000 0.236 175 L C 0.360 177.164 176.870 -0.110 0.000 1.092 175 L CA -0.190 54.397 54.840 -0.422 0.000 0.887 175 L CB 0.353 41.702 42.059 -1.183 0.000 1.168 175 L HN 0.236 nan 8.230 nan 0.000 0.502 176 V N -0.035 119.864 119.914 -0.024 0.000 2.493 176 V HA 0.138 4.258 4.120 -0.000 0.000 0.292 176 V C 0.131 176.462 176.094 0.394 0.000 1.016 176 V CA -0.266 62.125 62.300 0.152 0.000 1.097 176 V CB -0.191 31.676 31.823 0.072 0.000 0.947 176 V HN 0.266 nan 8.190 nan 0.000 0.479 177 R N 5.343 126.038 120.500 0.325 0.000 2.873 177 R HA 0.601 4.941 4.340 -0.000 0.000 0.264 177 R C -2.636 173.695 176.300 0.051 0.000 1.026 177 R CA -2.181 54.001 56.100 0.136 0.000 1.002 177 R CB 2.025 32.340 30.300 0.026 0.000 1.174 177 R HN 0.546 nan 8.270 nan 0.000 0.488 178 P HA 0.024 nan 4.420 nan 0.000 0.271 178 P C -0.748 176.417 177.300 -0.224 0.000 1.216 178 P CA 0.157 63.037 63.100 -0.367 0.000 0.776 178 P CB 1.647 32.952 31.700 -0.659 0.000 0.881 179 S N 1.601 117.163 115.700 -0.231 0.000 3.081 179 S HA 0.733 5.203 4.470 -0.000 0.000 0.316 179 S C -0.888 173.464 174.600 -0.413 0.000 1.089 179 S CA -0.453 57.587 58.200 -0.267 0.000 0.897 179 S CB 1.103 64.205 63.200 -0.163 0.000 1.358 179 S HN 0.568 nan 8.310 nan 0.000 0.678 180 S N -0.679 114.696 115.700 -0.542 0.000 2.547 180 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 180 S C -0.330 173.884 174.600 -0.643 0.000 1.150 180 S CA -0.624 57.130 58.200 -0.743 0.000 0.850 180 S CB 0.919 63.377 63.200 -1.237 0.000 1.118 180 S HN 0.597 nan 8.310 nan 0.000 0.461 181 L N 2.954 123.974 121.223 -0.338 0.000 2.509 181 L HA 0.395 4.735 4.340 -0.000 0.000 0.222 181 L C 0.046 177.005 176.870 0.148 0.000 1.123 181 L CA 0.190 55.033 54.840 0.005 0.000 0.856 181 L CB -0.515 41.585 42.059 0.068 0.000 0.985 181 L HN 0.762 nan 8.230 nan 0.000 0.456 185 D N 0.972 121.454 120.400 0.136 0.000 2.202 185 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 185 D C 1.776 178.140 176.300 0.107 0.000 0.967 185 D CA 0.880 54.963 54.000 0.139 0.000 0.871 185 D CB 0.168 41.117 40.800 0.248 0.000 1.020 185 D HN 0.080 nan 8.370 nan 0.000 0.474 186 L N 0.673 122.014 121.223 0.196 0.000 2.127 186 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 186 L C 2.551 179.474 176.870 0.088 0.000 1.089 186 L CA 1.554 56.505 54.840 0.185 0.000 0.757 186 L CB -0.575 41.652 42.059 0.280 0.000 0.899 186 L HN 0.171 nan 8.230 nan 0.000 0.434 187 S N -0.762 114.987 115.700 0.083 0.000 2.423 187 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 187 S C 1.463 176.072 174.600 0.015 0.000 1.014 187 S CA 0.771 59.007 58.200 0.061 0.000 0.965 187 S CB -0.169 63.065 63.200 0.057 0.000 0.785 187 S HN 0.347 nan 8.310 nan 0.000 0.495 188 K N 1.532 121.922 120.400 -0.017 0.000 2.981 188 K HA 0.660 4.980 4.320 -0.000 0.000 0.213 188 K C -0.528 176.000 176.600 -0.120 0.000 1.154 188 K CA 0.090 56.346 56.287 -0.050 0.000 1.111 188 K CB 1.058 33.537 32.500 -0.036 0.000 0.975 188 K HN 0.442 nan 8.250 nan 0.000 0.462 189 A N 0.623 123.339 122.820 -0.173 0.000 2.594 189 A HA 0.520 4.840 4.320 -0.000 0.000 0.296 189 A C -1.752 175.626 177.584 -0.343 0.000 1.061 189 A CA -0.827 51.008 52.037 -0.337 0.000 0.689 189 A CB 1.261 19.894 19.000 -0.611 0.000 1.280 189 A HN 0.068 nan 8.150 nan 0.000 0.406 190 K N 1.698 121.892 120.400 -0.343 0.000 2.478 190 K HA 0.551 4.871 4.320 -0.000 0.000 0.236 190 K C -0.670 175.731 176.600 -0.331 0.000 1.021 190 K CA -0.346 55.791 56.287 -0.251 0.000 1.010 190 K CB -0.206 32.211 32.500 -0.138 0.000 1.331 190 K HN 0.618 nan 8.250 nan 0.000 0.470 191 Y N 2.075 122.069 120.300 -0.510 0.000 2.220 191 Y HA 0.080 4.630 4.550 -0.000 0.000 0.291 191 Y C 0.268 175.775 175.900 -0.655 0.000 1.129 191 Y CA 0.926 58.577 58.100 -0.749 0.000 1.161 191 Y CB 0.036 37.714 38.460 -1.303 0.000 0.997 191 Y HN 0.362 nan 8.280 nan 0.000 0.522 192 F N -1.014 118.974 119.950 0.063 0.000 2.541 192 F HA 0.616 5.143 4.527 -0.000 0.000 0.331 192 F C 0.453 176.254 175.800 0.000 0.000 1.057 192 F CA -1.223 56.757 58.000 -0.033 0.000 0.975 192 F CB 1.022 39.754 39.000 -0.447 0.000 1.246 192 F HN -0.309 nan 8.300 nan 0.000 0.484 193 T N -3.714 111.016 114.554 0.294 0.000 2.778 193 T HA 0.345 4.695 4.350 -0.000 0.000 0.293 193 T C -0.239 174.616 174.700 0.259 0.000 1.144 193 T CA -0.641 61.580 62.100 0.202 0.000 1.010 193 T CB 1.604 70.547 68.868 0.125 0.000 1.325 193 T HN 0.427 nan 8.240 nan 0.000 0.515 194 D N -0.224 120.275 120.400 0.165 0.000 2.234 194 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 194 D C 1.807 178.173 176.300 0.110 0.000 0.962 194 D CA 0.681 54.768 54.000 0.145 0.000 0.855 194 D CB 0.118 40.968 40.800 0.083 0.000 0.951 194 D HN 0.687 nan 8.370 nan 0.000 0.500 195 E N 0.053 120.308 120.200 0.093 0.000 2.072 195 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 195 E C 1.717 178.359 176.600 0.069 0.000 0.985 195 E CA 1.129 57.567 56.400 0.064 0.000 0.801 195 E CB 0.304 30.032 29.700 0.047 0.000 0.750 195 E HN 0.186 nan 8.360 nan 0.000 0.452 196 R N -1.357 119.210 120.500 0.112 0.000 2.009 196 R HA 0.140 4.480 4.340 -0.000 0.000 0.206 196 R C 2.258 178.649 176.300 0.152 0.000 1.356 196 R CA 0.525 56.692 56.100 0.112 0.000 1.088 196 R CB -0.921 29.449 30.300 0.117 0.000 0.959 196 R HN 0.124 nan 8.270 nan 0.000 0.469 197 F N 2.105 122.115 119.950 0.099 0.000 2.043 197 F HA -0.128 4.398 4.527 -0.000 0.000 0.297 197 F C 1.994 177.828 175.800 0.056 0.000 1.121 197 F CA 2.121 60.181 58.000 0.099 0.000 1.199 197 F CB -0.812 38.289 39.000 0.168 0.000 0.968 197 F HN 0.138 nan 8.300 nan 0.000 0.478 198 G N -1.190 107.704 108.800 0.156 0.000 2.653 198 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.212 198 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.212 198 G C 1.304 176.159 174.900 -0.075 0.000 1.138 198 G CA 0.835 45.931 45.100 -0.006 0.000 0.782 198 G HN 0.553 nan 8.290 nan 0.000 0.535 199 S N -0.948 114.711 115.700 -0.068 0.000 2.577 199 S HA 0.385 4.855 4.470 -0.000 0.000 0.219 199 S C 0.230 174.771 174.600 -0.099 0.000 0.962 199 S CA -0.412 57.754 58.200 -0.058 0.000 0.921 199 S CB 0.622 63.809 63.200 -0.020 0.000 0.789 199 S HN -0.064 nan 8.310 nan 0.000 0.497 200 V N 2.685 122.494 119.914 -0.175 0.000 2.370 200 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 200 V C -0.132 175.846 176.094 -0.194 0.000 1.023 200 V CA -1.033 61.158 62.300 -0.181 0.000 0.857 200 V CB 1.368 33.069 31.823 -0.202 0.000 0.985 200 V HN 0.343 nan 8.190 nan 0.000 0.443 201 K N 5.257 125.552 120.400 -0.174 0.000 2.466 201 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 201 K C -0.026 176.448 176.600 -0.210 0.000 1.048 201 K CA 0.404 56.563 56.287 -0.212 0.000 1.088 201 K CB 0.274 32.567 32.500 -0.345 0.000 0.884 201 K HN 0.520 nan 8.250 nan 0.000 0.478 202 R N 2.329 122.759 120.500 -0.117 0.000 2.255 202 R HA 0.302 4.641 4.340 -0.000 0.000 0.326 202 R C -0.670 175.668 176.300 0.064 0.000 0.986 202 R CA -0.728 55.395 56.100 0.038 0.000 0.847 202 R CB 1.184 31.511 30.300 0.045 0.000 1.111 202 R HN 0.250 nan 8.270 nan 0.000 0.452 203 V N 3.943 123.930 119.914 0.123 0.000 2.513 203 V HA 0.302 4.422 4.120 -0.000 0.000 0.299 203 V C -1.081 175.178 176.094 0.274 0.000 1.035 203 V CA -0.828 61.557 62.300 0.141 0.000 0.889 203 V CB 1.541 33.399 31.823 0.058 0.000 0.988 203 V HN 0.598 nan 8.190 nan 0.000 0.440 204 Y N 4.879 125.264 120.300 0.142 0.000 2.331 204 Y HA 0.656 5.207 4.550 0.000 0.000 0.334 204 Y C -0.360 175.602 175.900 0.104 0.000 0.960 204 Y CA -0.841 57.348 58.100 0.149 0.000 1.130 204 Y CB 1.564 40.073 38.460 0.082 0.000 1.164 204 Y HN 0.531 nan 8.280 nan 0.000 0.458 205 I N 6.967 127.528 120.570 -0.015 0.000 2.330 205 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 205 I C -0.760 175.424 176.117 0.112 0.000 1.001 205 I CA -0.976 60.365 61.300 0.069 0.000 1.193 205 I CB 1.246 39.246 38.000 -0.000 0.000 1.345 205 I HN 0.254 nan 8.210 nan 0.000 0.461 206 V N 5.543 125.594 119.914 0.227 0.000 2.509 206 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 206 V C -0.103 176.063 176.094 0.120 0.000 1.047 206 V CA -0.386 62.054 62.300 0.235 0.000 0.952 206 V CB 1.466 33.410 31.823 0.203 0.000 0.988 206 V HN 0.812 nan 8.190 nan 0.000 0.469 207 C N 3.976 123.341 119.300 0.107 0.000 2.250 207 C HA 0.262 4.722 4.460 -0.000 0.000 0.319 207 C C 1.999 177.028 174.990 0.065 0.000 1.124 207 C CA -0.131 58.922 59.018 0.058 0.000 1.527 207 C CB -0.284 27.476 27.740 0.033 0.000 2.001 207 C HN 1.086 nan 8.230 nan 0.000 0.435 208 T N -0.655 113.930 114.554 0.052 0.000 2.721 208 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 208 T C 1.071 175.794 174.700 0.038 0.000 1.038 208 T CA 1.778 63.906 62.100 0.047 0.000 1.145 208 T CB -0.072 68.817 68.868 0.035 0.000 0.858 208 T HN 0.652 nan 8.240 nan 0.000 0.459 209 E N 1.332 121.547 120.200 0.026 0.000 2.474 209 E HA 0.170 4.520 4.350 -0.000 0.000 0.195 209 E C 0.314 176.925 176.600 0.018 0.000 1.039 209 E CA -0.177 56.233 56.400 0.017 0.000 0.881 209 E CB -0.391 29.311 29.700 0.004 0.000 0.970 209 E HN 0.630 nan 8.360 nan 0.000 0.486 210 D N 1.540 121.964 120.400 0.039 0.000 2.533 210 D HA -0.082 4.558 4.640 -0.000 0.000 0.236 210 D C 0.566 176.877 176.300 0.018 0.000 1.137 210 D CA 0.586 54.619 54.000 0.056 0.000 0.867 210 D CB 0.735 41.604 40.800 0.115 0.000 1.170 210 D HN -0.056 nan 8.370 nan 0.000 0.474 211 K N 1.993 122.372 120.400 -0.035 0.000 2.373 211 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 211 K C 1.620 178.134 176.600 -0.143 0.000 1.054 211 K CA 0.038 56.281 56.287 -0.074 0.000 1.065 211 K CB 0.803 33.252 32.500 -0.085 0.000 0.886 211 K HN 0.476 nan 8.250 nan 0.000 0.546 212 G N 1.039 109.690 108.800 -0.250 0.000 2.408 212 G HA2 0.019 3.979 3.960 -0.000 0.000 0.213 212 G HA3 0.019 3.979 3.960 -0.000 0.000 0.213 212 G C 0.712 175.532 174.900 -0.133 0.000 1.177 212 G CA 0.321 45.202 45.100 -0.364 0.000 0.802 212 G HN 0.092 nan 8.290 nan 0.000 0.533 213 I N 2.893 123.402 120.570 -0.102 0.000 2.623 213 I HA 0.237 4.407 4.170 -0.000 0.000 0.275 213 I C -2.381 173.837 176.117 0.169 0.000 1.108 213 I CA -2.011 59.354 61.300 0.108 0.000 1.120 213 I CB 2.255 40.228 38.000 -0.045 0.000 1.249 213 I HN -0.011 nan 8.210 nan 0.000 0.500 214 P HA -0.089 nan 4.420 nan 0.000 0.265 214 P C 0.785 178.191 177.300 0.176 0.000 1.187 214 P CA 0.367 63.545 63.100 0.131 0.000 0.766 214 P CB 1.050 32.803 31.700 0.089 0.000 0.820 215 E N 2.187 122.466 120.200 0.131 0.000 2.197 215 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 215 E C 1.081 177.763 176.600 0.137 0.000 1.029 215 E CA 1.960 58.437 56.400 0.127 0.000 0.828 215 E CB 0.006 29.760 29.700 0.090 0.000 0.737 215 E HN 0.421 nan 8.360 nan 0.000 0.464 216 E N 0.068 120.355 120.200 0.144 0.000 2.065 216 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 216 E C 1.672 178.418 176.600 0.243 0.000 1.016 216 E CA 1.640 58.137 56.400 0.162 0.000 0.818 216 E CB -0.608 29.176 29.700 0.140 0.000 0.749 216 E HN 0.369 nan 8.360 nan 0.000 0.453 217 F N 1.309 121.337 119.950 0.130 0.000 2.259 217 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 217 F C 2.020 177.960 175.800 0.234 0.000 1.088 217 F CA 1.290 59.399 58.000 0.182 0.000 1.358 217 F CB -0.065 39.049 39.000 0.190 0.000 1.040 217 F HN -0.013 nan 8.300 nan 0.000 0.505 218 Q N -0.425 119.446 119.800 0.117 0.000 2.079 218 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 218 Q C 2.235 178.099 176.000 -0.227 0.000 0.974 218 Q CA 1.016 56.798 55.803 -0.036 0.000 0.840 218 Q CB -0.131 28.707 28.738 0.165 0.000 0.898 218 Q HN 0.240 nan 8.270 nan 0.000 0.430 219 R N -0.461 119.998 120.500 -0.069 0.000 2.148 219 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 219 R C 1.637 177.875 176.300 -0.103 0.000 1.088 219 R CA 0.734 56.779 56.100 -0.091 0.000 0.985 219 R CB -0.503 29.796 30.300 -0.002 0.000 0.880 219 R HN 0.429 nan 8.270 nan 0.000 0.451 220 W N 2.391 123.556 121.300 -0.224 0.000 2.358 220 W HA -0.190 4.470 4.660 -0.000 0.000 0.303 220 W C 2.016 178.355 176.519 -0.300 0.000 1.208 220 W CA 1.437 58.649 57.345 -0.221 0.000 1.274 220 W CB -0.052 29.279 29.460 -0.216 0.000 1.138 220 W HN 0.123 nan 8.180 nan 0.000 0.515 221 Q N -0.059 119.601 119.800 -0.233 0.000 2.084 221 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 221 Q C 2.202 177.956 176.000 -0.410 0.000 0.978 221 Q CA 2.082 57.684 55.803 -0.335 0.000 0.844 221 Q CB -0.478 28.065 28.738 -0.325 0.000 0.898 221 Q HN 0.409 nan 8.270 nan 0.000 0.426 222 I N 1.070 121.372 120.570 -0.447 0.000 2.226 222 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 222 I C 1.436 177.395 176.117 -0.264 0.000 1.100 222 I CA 1.048 62.140 61.300 -0.347 0.000 1.374 222 I CB -0.275 37.540 38.000 -0.309 0.000 1.057 222 I HN 0.157 nan 8.210 nan 0.000 0.413 223 D N 0.466 120.685 120.400 -0.301 0.000 2.123 223 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 223 D C 1.924 178.027 176.300 -0.329 0.000 0.976 223 D CA 1.005 54.840 54.000 -0.274 0.000 0.831 223 D CB -0.296 40.343 40.800 -0.268 0.000 0.974 223 D HN 0.344 nan 8.370 nan 0.000 0.469 224 N N 0.209 118.588 118.700 -0.535 0.000 2.178 224 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 224 N C 1.920 177.282 175.510 -0.246 0.000 1.048 224 N CA 0.518 53.269 53.050 -0.500 0.000 0.855 224 N CB -0.062 37.815 38.487 -1.017 0.000 1.028 224 N HN 0.032 nan 8.380 nan 0.000 0.441 225 I N 0.897 121.335 120.570 -0.220 0.000 2.226 225 I HA -0.051 4.119 4.170 -0.000 0.000 0.245 225 I C 1.262 177.335 176.117 -0.074 0.000 1.100 225 I CA 0.879 62.145 61.300 -0.057 0.000 1.374 225 I CB -0.923 37.064 38.000 -0.021 0.000 1.057 225 I HN 0.337 nan 8.210 nan 0.000 0.413 226 G N 0.111 108.831 108.800 -0.133 0.000 2.692 226 G HA2 0.180 4.140 3.960 -0.000 0.000 0.686 226 G HA3 0.180 4.140 3.960 -0.000 0.000 0.686 226 G C -0.666 174.186 174.900 -0.079 0.000 1.243 226 G CA -0.530 44.510 45.100 -0.100 0.000 0.782 226 G HN 0.944 nan 8.290 nan 0.000 0.625 227 V N -1.723 118.161 119.914 -0.050 0.000 3.012 227 V HA 0.854 4.974 4.120 -0.000 0.000 0.307 227 V C 0.982 177.087 176.094 0.019 0.000 1.166 227 V CA 0.499 62.794 62.300 -0.008 0.000 0.974 227 V CB 1.294 33.137 31.823 0.034 0.000 1.040 227 V HN 1.440 nan 8.190 nan 0.000 0.428 228 T N 1.600 116.174 114.554 0.033 0.000 2.746 228 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 228 T C 0.549 175.320 174.700 0.118 0.000 1.039 228 T CA 2.163 64.304 62.100 0.067 0.000 1.142 228 T CB -0.094 68.810 68.868 0.060 0.000 0.866 228 T HN 0.928 nan 8.240 nan 0.000 0.444 229 E N -0.570 119.714 120.200 0.140 0.000 2.383 229 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 229 E C -2.046 174.643 176.600 0.147 0.000 0.918 229 E CA -0.930 55.568 56.400 0.164 0.000 0.764 229 E CB 1.987 31.852 29.700 0.275 0.000 1.252 229 E HN 0.159 nan 8.360 nan 0.000 0.449 230 A N 4.366 127.262 122.820 0.126 0.000 2.414 230 A HA 0.575 4.895 4.320 -0.000 0.000 0.286 230 A C -1.347 176.309 177.584 0.120 0.000 1.073 230 A CA -0.660 51.459 52.037 0.137 0.000 0.727 230 A CB 0.673 19.727 19.000 0.090 0.000 1.215 230 A HN 0.427 nan 8.150 nan 0.000 0.430 231 I N 1.648 122.301 120.570 0.137 0.000 2.603 231 I HA 0.523 4.693 4.170 -0.000 0.000 0.300 231 I C 0.150 176.329 176.117 0.104 0.000 1.017 231 I CA -0.509 60.852 61.300 0.103 0.000 1.098 231 I CB 1.814 39.868 38.000 0.090 0.000 1.279 231 I HN 0.931 nan 8.210 nan 0.000 0.437 232 E N 4.826 125.072 120.200 0.076 0.000 2.299 232 E HA 0.780 5.130 4.350 -0.000 0.000 0.265 232 E C -1.399 175.228 176.600 0.045 0.000 0.911 232 E CA -0.834 55.608 56.400 0.070 0.000 0.789 232 E CB 2.934 32.673 29.700 0.065 0.000 1.246 232 E HN 0.425 nan 8.360 nan 0.000 0.427 233 I N 1.501 122.093 120.570 0.038 0.000 2.447 233 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 233 I C -0.519 175.607 176.117 0.014 0.000 1.023 233 I CA -1.122 60.188 61.300 0.016 0.000 1.083 233 I CB 1.931 39.931 38.000 0.001 0.000 1.245 233 I HN 0.454 nan 8.210 nan 0.000 0.434 234 K N 3.545 123.950 120.400 0.008 0.000 2.185 234 K HA 0.535 4.855 4.320 -0.000 0.000 0.271 234 K C 0.973 177.571 176.600 -0.003 0.000 1.013 234 K CA 0.849 57.140 56.287 0.007 0.000 0.943 234 K CB 1.047 33.551 32.500 0.007 0.000 0.998 234 K HN 0.757 nan 8.250 nan 0.000 0.468 235 G N 1.330 110.129 108.800 -0.002 0.000 2.189 235 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 235 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 235 G C 0.051 174.939 174.900 -0.020 0.000 0.975 235 G CA 0.433 45.527 45.100 -0.009 0.000 0.644 235 G HN 0.844 nan 8.290 nan 0.000 0.537 236 A N 0.625 123.432 122.820 -0.022 0.000 2.301 236 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 236 A C 0.649 178.214 177.584 -0.033 0.000 1.185 236 A CA 0.431 52.444 52.037 -0.042 0.000 0.830 236 A CB 0.560 19.532 19.000 -0.047 0.000 1.112 236 A HN 0.599 nan 8.150 nan 0.000 0.508 237 D N 1.086 121.453 120.400 -0.055 0.000 2.399 237 D HA 0.193 4.833 4.640 -0.000 0.000 0.288 237 D C 0.505 176.791 176.300 -0.024 0.000 1.197 237 D CA -0.085 53.894 54.000 -0.034 0.000 1.081 237 D CB -0.448 40.318 40.800 -0.057 0.000 1.139 237 D HN 0.628 nan 8.370 nan 0.000 0.554 243 C N -0.813 118.378 119.300 -0.182 0.000 2.563 243 C HA 0.274 4.734 4.460 -0.000 0.000 0.268 243 C C 0.878 175.805 174.990 -0.105 0.000 1.365 243 C CA 0.060 59.005 59.018 -0.122 0.000 1.754 243 C CB -0.090 27.581 27.740 -0.115 0.000 1.932 243 C HN 0.401 nan 8.230 nan 0.000 0.536 244 E N 0.926 121.051 120.200 -0.125 0.000 4.230 244 E HA 0.170 4.520 4.350 -0.000 0.000 0.218 244 E C -1.932 174.604 176.600 -0.106 0.000 1.140 244 E CA -0.951 55.390 56.400 -0.098 0.000 1.405 244 E CB 0.525 30.177 29.700 -0.081 0.000 1.193 244 E HN 0.417 nan 8.360 nan 0.000 0.423 245 P HA -0.187 nan 4.420 nan 0.000 0.215 245 P C 1.251 178.498 177.300 -0.088 0.000 1.153 245 P CA 1.247 64.276 63.100 -0.118 0.000 0.853 245 P CB 0.524 32.139 31.700 -0.142 0.000 0.788 246 Q N -0.005 119.751 119.800 -0.073 0.000 2.167 246 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 246 Q C 2.347 178.317 176.000 -0.050 0.000 0.970 246 Q CA 1.206 56.975 55.803 -0.057 0.000 0.855 246 Q CB -0.292 28.419 28.738 -0.046 0.000 0.911 246 Q HN 0.333 nan 8.270 nan 0.000 0.438 247 K N 0.558 120.928 120.400 -0.050 0.000 2.097 247 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 247 K C 2.025 178.601 176.600 -0.041 0.000 1.050 247 K CA 0.688 56.952 56.287 -0.039 0.000 0.938 247 K CB -0.017 32.462 32.500 -0.036 0.000 0.718 247 K HN 0.180 nan 8.250 nan 0.000 0.442 248 L N 0.628 121.817 121.223 -0.056 0.000 2.027 248 L HA -0.231 4.109 4.340 -0.000 0.000 0.206 248 L C 2.602 179.429 176.870 -0.073 0.000 1.074 248 L CA 1.263 56.069 54.840 -0.057 0.000 0.745 248 L CB -0.366 41.654 42.059 -0.066 0.000 0.898 248 L HN 0.414 nan 8.230 nan 0.000 0.433 249 C N -0.052 119.197 119.300 -0.086 0.000 2.413 249 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 249 C C 3.012 177.958 174.990 -0.075 0.000 1.248 249 C CA 1.013 59.965 59.018 -0.111 0.000 1.742 249 C CB -0.880 26.806 27.740 -0.090 0.000 2.017 249 C HN 0.621 nan 8.230 nan 0.000 0.481 250 A N -0.784 122.010 122.820 -0.044 0.000 1.898 250 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 250 A C 2.463 180.044 177.584 -0.005 0.000 1.181 250 A CA 2.060 54.086 52.037 -0.020 0.000 0.620 250 A CB -1.185 17.805 19.000 -0.017 0.000 0.819 250 A HN 0.613 nan 8.150 nan 0.000 0.442 251 S N -0.891 114.804 115.700 -0.008 0.000 2.428 251 S HA 0.035 4.505 4.470 -0.000 0.000 0.230 251 S C 1.803 176.419 174.600 0.027 0.000 1.014 251 S CA 0.918 59.127 58.200 0.014 0.000 0.957 251 S CB -0.389 62.819 63.200 0.012 0.000 0.784 251 S HN 0.496 nan 8.310 nan 0.000 0.499 252 L N 0.570 121.784 121.223 -0.014 0.000 2.131 252 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 252 L C 2.093 179.008 176.870 0.076 0.000 1.087 252 L CA 0.722 55.552 54.840 -0.016 0.000 0.767 252 L CB -0.299 41.625 42.059 -0.224 0.000 0.917 252 L HN 0.323 nan 8.230 nan 0.000 0.441 253 L N -0.411 120.837 121.223 0.041 0.000 2.156 253 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 253 L C 2.549 179.499 176.870 0.133 0.000 1.095 253 L CA 1.048 55.961 54.840 0.123 0.000 0.770 253 L CB -0.471 41.651 42.059 0.104 0.000 0.914 253 L HN 0.348 nan 8.230 nan 0.000 0.439 254 E N 1.377 121.634 120.200 0.096 0.000 2.031 254 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 254 E C 2.300 178.980 176.600 0.134 0.000 0.994 254 E CA 1.477 57.938 56.400 0.101 0.000 0.800 254 E CB -0.109 29.632 29.700 0.068 0.000 0.752 254 E HN 0.470 nan 8.360 nan 0.000 0.447 255 I N 1.240 121.898 120.570 0.147 0.000 2.315 255 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 255 I C 2.596 178.818 176.117 0.173 0.000 1.125 255 I CA 1.084 62.510 61.300 0.210 0.000 1.392 255 I CB -0.387 37.738 38.000 0.209 0.000 1.065 255 I HN 0.226 nan 8.210 nan 0.000 0.424 256 A N -0.025 122.860 122.820 0.109 0.000 1.929 256 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 256 A C 2.182 179.743 177.584 -0.038 0.000 1.176 256 A CA 1.777 53.782 52.037 -0.054 0.000 0.628 256 A CB -0.782 18.140 19.000 -0.129 0.000 0.816 256 A HN 0.504 nan 8.150 nan 0.000 0.444 257 H N -0.188 118.865 119.070 -0.029 0.000 2.333 257 H HA -0.028 4.528 4.556 -0.000 0.000 0.302 257 H C 2.148 177.436 175.328 -0.066 0.000 1.075 257 H CA 1.966 57.991 56.048 -0.038 0.000 1.348 257 H CB 0.012 29.770 29.762 -0.007 0.000 1.393 257 H HN 0.266 nan 8.280 nan 0.000 0.509 258 K N 0.409 120.753 120.400 -0.094 0.000 1.965 258 K HA -0.156 4.164 4.320 -0.000 0.000 0.218 258 K C 0.006 176.419 176.600 -0.311 0.000 1.048 258 K CA 1.063 57.193 56.287 -0.261 0.000 0.960 258 K CB -0.807 31.513 32.500 -0.301 0.000 0.732 258 K HN 0.328 nan 8.250 nan 0.000 0.444 259 Y N 2.835 123.088 120.300 -0.077 0.000 2.733 259 Y HA -0.028 4.522 4.550 0.000 0.000 0.359 259 Y C 0.879 176.734 175.900 -0.075 0.000 1.242 259 Y CA 0.649 58.719 58.100 -0.051 0.000 1.715 259 Y CB -0.970 37.485 38.460 -0.009 0.000 1.365 259 Y HN 0.398 nan 8.280 nan 0.000 0.488 260 N N 0.000 118.717 118.700 0.029 0.000 1.763 260 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 260 N CA 0.000 53.060 53.050 0.017 0.000 0.885 260 N CB 0.000 38.610 38.487 0.205 0.000 1.341 260 N HN 0.000 nan 8.380 nan 0.000 0.667