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 2jjm_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLKIGITCYP XXGGSGVVGT ELGKQLAERG HEIHFITSGL PXXXXKVYPN DATA SEQUENCE IYFHEVTVNX XXXFQYPPYD LALASKMAEV AQRENLDILH VHYAIPHAIC DATA SEQUENCE AYLAKQMIGE RIKIVTTLHG TDITVLGSDP SLNNLIRFGI EQSDVVTAVS DATA SEQUENCE HSLINETHEL VKPNKDIQTV YNFIDERVYF KRDMTQLKKE YGISXXXKIL DATA SEQUENCE IHISNFRKVK RVQDVVQAFA KIVTEVDAKL LLVGDGPEFC TILQLVKNLH DATA SEQUENCE IEDRVLFLGK QDNVAELLAM SDLMLLLSEK ESFGLVLLEA MACGVPCIGT DATA SEQUENCE RVGGIPEVIQ HGDTGYLCEV GDTTGVADQA IQLLKDEELH RNMGERARES DATA SEQUENCE VYEQFRSEKI VSQYETIYYD VLR 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 0.000 176.768 176.600 0.280 0.000 0.988 2 K CA 0.000 56.389 56.287 0.170 0.000 0.838 2 K CB 0.000 32.596 32.500 0.161 0.000 1.064 3 L N 1.336 122.791 121.223 0.386 0.000 2.482 3 L HA 0.459 4.799 4.340 0.000 0.000 0.263 3 L C -1.487 175.420 176.870 0.061 0.000 0.957 3 L CA -0.466 54.469 54.840 0.158 0.000 0.836 3 L CB 2.303 44.316 42.059 -0.076 0.000 1.324 3 L HN 0.218 nan 8.230 nan 0.000 0.406 4 K N 5.253 125.631 120.400 -0.036 0.000 2.299 4 K HA 0.592 4.912 4.320 0.000 0.000 0.268 4 K C -0.894 175.616 176.600 -0.151 0.000 1.075 4 K CA -0.381 55.882 56.287 -0.041 0.000 0.936 4 K CB 0.678 33.143 32.500 -0.058 0.000 1.228 4 K HN 0.312 nan 8.250 nan 0.000 0.454 5 I N 1.398 121.863 120.570 -0.174 0.000 2.525 5 I HA 0.416 4.586 4.170 0.000 0.000 0.301 5 I C 0.735 176.719 176.117 -0.221 0.000 0.992 5 I CA -0.890 60.229 61.300 -0.302 0.000 1.162 5 I CB 1.465 39.201 38.000 -0.440 0.000 1.332 5 I HN 0.541 nan 8.210 nan 0.000 0.458 6 G N 5.483 114.139 108.800 -0.239 0.000 2.487 6 G HA2 0.672 4.632 3.960 0.000 0.000 0.314 6 G HA3 0.672 4.632 3.960 0.000 0.000 0.314 6 G C -0.937 173.833 174.900 -0.217 0.000 1.267 6 G CA -0.233 44.747 45.100 -0.200 0.000 0.937 6 G HN 0.344 nan 8.290 nan 0.000 0.481 7 I N 1.117 121.499 120.570 -0.314 0.000 2.460 7 I HA 0.525 4.695 4.170 0.000 0.000 0.298 7 I C 0.307 176.373 176.117 -0.086 0.000 0.989 7 I CA -0.285 60.873 61.300 -0.237 0.000 1.173 7 I CB 2.510 40.257 38.000 -0.421 0.000 1.338 7 I HN 0.267 nan 8.210 nan 0.000 0.456 8 T N 4.733 119.242 114.554 -0.074 0.000 2.879 8 T HA 0.686 5.036 4.350 0.000 0.000 0.290 8 T C -0.840 173.681 174.700 -0.299 0.000 0.993 8 T CA -0.456 61.533 62.100 -0.185 0.000 0.975 8 T CB 0.931 69.611 68.868 -0.313 0.000 0.981 8 T HN 0.885 nan 8.240 nan 0.000 0.439 9 C N 1.520 120.630 119.300 -0.316 0.000 3.260 9 C HA 0.648 5.108 4.460 0.000 0.000 0.366 9 C C -2.015 172.853 174.990 -0.204 0.000 1.537 9 C CA -1.157 57.681 59.018 -0.300 0.000 1.160 9 C CB 0.282 27.898 27.740 -0.206 0.000 1.760 9 C HN 0.717 nan 8.230 nan 0.000 0.432 10 Y N 1.567 121.883 120.300 0.026 0.000 2.944 10 Y HA 0.521 5.071 4.550 -0.000 0.000 0.335 10 Y C -1.799 174.064 175.900 -0.063 0.000 1.075 10 Y CA -2.006 56.091 58.100 -0.005 0.000 1.240 10 Y CB -0.882 37.558 38.460 -0.034 0.000 1.167 10 Y HN 0.569 nan 8.280 nan 0.000 0.555 15 G N 0.625 109.408 108.800 -0.029 0.000 2.395 15 G HA2 0.092 4.052 3.960 0.000 0.000 0.214 15 G HA3 0.092 4.052 3.960 0.000 0.000 0.214 15 G C 2.250 177.095 174.900 -0.091 0.000 1.177 15 G CA 2.632 47.720 45.100 -0.020 0.000 0.794 15 G HN 1.548 nan 8.290 nan 0.000 0.532 16 S N 0.992 116.552 115.700 -0.232 0.000 2.374 16 S HA -0.072 4.398 4.470 0.000 0.000 0.227 16 S C 2.464 176.921 174.600 -0.238 0.000 1.037 16 S CA 1.858 59.801 58.200 -0.429 0.000 1.024 16 S CB -1.087 61.888 63.200 -0.376 0.000 0.861 16 S HN 0.472 nan 8.310 nan 0.000 0.456 17 G N 1.581 110.303 108.800 -0.129 0.000 2.421 17 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 17 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 17 G C 1.481 176.307 174.900 -0.124 0.000 1.171 17 G CA 1.110 46.144 45.100 -0.109 0.000 0.775 17 G HN 0.508 nan 8.290 nan 0.000 0.543 18 V N 0.809 120.664 119.914 -0.099 0.000 2.231 18 V HA -0.237 3.883 4.120 0.000 0.000 0.248 18 V C 3.040 179.052 176.094 -0.138 0.000 1.054 18 V CA 1.892 64.135 62.300 -0.094 0.000 1.015 18 V CB -0.959 30.817 31.823 -0.078 0.000 0.638 18 V HN 0.255 nan 8.190 nan 0.000 0.444 19 V N 1.059 120.877 119.914 -0.160 0.000 2.261 19 V HA -0.186 3.934 4.120 0.000 0.000 0.246 19 V C 2.726 178.720 176.094 -0.167 0.000 1.047 19 V CA 2.297 64.476 62.300 -0.203 0.000 1.015 19 V CB -1.734 30.081 31.823 -0.013 0.000 0.642 19 V HN 0.604 nan 8.190 nan 0.000 0.446 20 G N -0.104 108.484 108.800 -0.354 0.000 2.476 20 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 20 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 20 G C 1.687 176.543 174.900 -0.073 0.000 1.164 20 G CA 1.832 46.597 45.100 -0.558 0.000 0.768 20 G HN 0.486 nan 8.290 nan 0.000 0.560 21 T N 0.521 115.058 114.554 -0.027 0.000 2.708 21 T HA -0.077 4.273 4.350 0.000 0.000 0.266 21 T C 2.217 177.003 174.700 0.143 0.000 1.037 21 T CA 1.619 63.755 62.100 0.059 0.000 1.146 21 T CB -0.160 68.647 68.868 -0.103 0.000 0.865 21 T HN 0.353 nan 8.240 nan 0.000 0.435 22 E N 1.037 121.285 120.200 0.080 0.000 2.072 22 E HA -0.068 4.282 4.350 0.000 0.000 0.191 22 E C 1.981 178.780 176.600 0.331 0.000 0.985 22 E CA 0.546 57.046 56.400 0.167 0.000 0.801 22 E CB -0.582 29.159 29.700 0.067 0.000 0.750 22 E HN 0.322 nan 8.360 nan 0.000 0.452 23 L N -0.120 121.334 121.223 0.385 0.000 2.079 23 L HA -0.018 4.322 4.340 0.000 0.000 0.210 23 L C 2.085 179.072 176.870 0.196 0.000 1.081 23 L CA 2.503 57.584 54.840 0.401 0.000 0.752 23 L CB -1.060 41.162 42.059 0.272 0.000 0.896 23 L HN 0.212 nan 8.230 nan 0.000 0.433 24 G N -0.903 107.996 108.800 0.164 0.000 2.403 24 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 24 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 24 G C 1.696 176.628 174.900 0.054 0.000 1.154 24 G CA 0.715 45.843 45.100 0.047 0.000 0.784 24 G HN 0.466 nan 8.290 nan 0.000 0.538 25 K N -0.132 120.329 120.400 0.101 0.000 2.026 25 K HA -0.125 4.195 4.320 0.000 0.000 0.208 25 K C 2.641 179.219 176.600 -0.037 0.000 1.048 25 K CA 1.323 57.563 56.287 -0.077 0.000 0.929 25 K CB -0.137 32.349 32.500 -0.023 0.000 0.713 25 K HN 0.183 nan 8.250 nan 0.000 0.439 26 Q N 0.740 120.594 119.800 0.091 0.000 2.002 26 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 26 Q C 2.360 178.421 176.000 0.102 0.000 0.988 26 Q CA 1.540 57.406 55.803 0.106 0.000 0.843 26 Q CB -0.459 28.346 28.738 0.112 0.000 0.908 26 Q HN 0.393 nan 8.270 nan 0.000 0.420 27 L N 0.392 121.688 121.223 0.122 0.000 2.129 27 L HA -0.241 4.099 4.340 0.000 0.000 0.212 27 L C 2.481 179.466 176.870 0.192 0.000 1.087 27 L CA 1.129 56.090 54.840 0.201 0.000 0.757 27 L CB -0.601 41.549 42.059 0.152 0.000 0.896 27 L HN 0.185 nan 8.230 nan 0.000 0.434 28 A N -0.053 122.809 122.820 0.070 0.000 1.855 28 A HA -0.209 4.111 4.320 0.000 0.000 0.215 28 A C 2.103 179.735 177.584 0.080 0.000 1.191 28 A CA 1.532 53.592 52.037 0.038 0.000 0.613 28 A CB -0.461 18.473 19.000 -0.111 0.000 0.829 28 A HN 0.460 nan 8.150 nan 0.000 0.442 29 E N -0.288 119.965 120.200 0.087 0.000 2.267 29 E HA -0.170 4.180 4.350 0.000 0.000 0.197 29 E C 1.545 178.199 176.600 0.089 0.000 0.998 29 E CA 0.803 57.285 56.400 0.137 0.000 0.830 29 E CB -0.171 29.623 29.700 0.156 0.000 0.751 29 E HN 0.507 nan 8.360 nan 0.000 0.491 30 R N -0.380 120.162 120.500 0.070 0.000 2.335 30 R HA 0.089 4.429 4.340 0.000 0.000 0.223 30 R C 1.006 177.235 176.300 -0.119 0.000 0.940 30 R CA 0.485 56.589 56.100 0.008 0.000 1.086 30 R CB 0.561 30.894 30.300 0.055 0.000 1.073 30 R HN 0.254 nan 8.270 nan 0.000 0.504 31 G N 0.578 109.345 108.800 -0.056 0.000 2.195 31 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 31 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 31 G C 0.099 174.952 174.900 -0.078 0.000 0.984 31 G CA -0.258 44.798 45.100 -0.074 0.000 0.633 31 G HN 0.380 nan 8.290 nan 0.000 0.525 32 H N 0.741 119.852 119.070 0.069 0.000 2.679 32 H HA 0.437 4.993 4.556 0.000 0.000 0.369 32 H C 0.384 175.737 175.328 0.043 0.000 1.178 32 H CA 0.461 56.539 56.048 0.050 0.000 1.419 32 H CB 1.056 30.836 29.762 0.030 0.000 1.458 32 H HN 0.480 nan 8.280 nan 0.000 0.605 33 E N 2.187 122.501 120.200 0.190 0.000 2.055 33 E HA 0.241 4.591 4.350 0.000 0.000 0.274 33 E C -0.866 175.794 176.600 0.100 0.000 0.949 33 E CA -0.739 55.754 56.400 0.154 0.000 0.775 33 E CB 0.128 29.945 29.700 0.195 0.000 1.097 33 E HN 0.261 nan 8.360 nan 0.000 0.404 34 I N 4.109 124.666 120.570 -0.022 0.000 2.396 34 I HA 0.151 4.321 4.170 0.000 0.000 0.292 34 I C -0.090 175.852 176.117 -0.291 0.000 0.999 34 I CA -0.318 60.869 61.300 -0.189 0.000 1.310 34 I CB 1.127 38.925 38.000 -0.336 0.000 1.404 34 I HN 0.526 nan 8.210 nan 0.000 0.496 35 H N 6.693 125.614 119.070 -0.249 0.000 2.866 35 H HA 0.279 4.835 4.556 0.000 0.000 0.287 35 H C -1.015 174.192 175.328 -0.202 0.000 1.106 35 H CA -0.527 55.470 56.048 -0.085 0.000 1.396 35 H CB 0.692 30.423 29.762 -0.052 0.000 1.469 35 H HN 0.293 nan 8.280 nan 0.000 0.500 36 F N 3.227 123.120 119.950 -0.095 0.000 2.506 36 F HA 0.145 4.672 4.527 -0.000 0.000 0.371 36 F C 0.934 176.778 175.800 0.074 0.000 1.078 36 F CA -0.018 57.917 58.000 -0.109 0.000 1.195 36 F CB 0.429 39.232 39.000 -0.329 0.000 1.099 36 F HN 0.363 nan 8.300 nan 0.000 0.548 37 I N 3.809 124.498 120.570 0.198 0.000 2.428 37 I HA 0.293 4.463 4.170 0.000 0.000 0.279 37 I C -0.155 176.041 176.117 0.132 0.000 1.040 37 I CA -0.136 61.257 61.300 0.155 0.000 1.171 37 I CB 1.107 39.115 38.000 0.015 0.000 1.312 37 I HN 0.521 nan 8.210 nan 0.000 0.470 38 T N 2.961 117.635 114.554 0.200 0.000 3.159 38 T HA 0.222 4.572 4.350 0.000 0.000 0.343 38 T C -0.607 174.228 174.700 0.225 0.000 1.364 38 T CA -0.639 61.573 62.100 0.188 0.000 1.102 38 T CB 1.286 70.242 68.868 0.146 0.000 1.263 38 T HN 0.425 nan 8.240 nan 0.000 0.477 39 S N 2.920 118.784 115.700 0.273 0.000 2.411 39 S HA 0.723 5.193 4.470 0.000 0.000 0.304 39 S C 0.816 175.506 174.600 0.150 0.000 1.098 39 S CA 0.229 58.566 58.200 0.228 0.000 1.068 39 S CB 0.291 63.672 63.200 0.302 0.000 1.032 39 S HN 1.466 nan 8.310 nan 0.000 0.511 40 G N 1.879 110.741 108.800 0.103 0.000 2.512 40 G HA2 0.364 4.324 3.960 0.000 0.000 0.181 40 G HA3 0.364 4.324 3.960 0.000 0.000 0.181 40 G C -1.756 173.148 174.900 0.008 0.000 1.173 40 G CA -0.896 44.232 45.100 0.047 0.000 0.988 40 G HN 0.700 nan 8.290 nan 0.000 0.485 41 L N 2.077 123.284 121.223 -0.028 0.000 2.492 41 L HA 0.342 4.682 4.340 0.000 0.000 0.259 41 L C -2.301 174.500 176.870 -0.115 0.000 1.229 41 L CA -1.075 53.711 54.840 -0.091 0.000 0.903 41 L CB 1.567 43.568 42.059 -0.095 0.000 1.114 41 L HN 0.307 nan 8.230 nan 0.000 0.494 48 V N 2.343 122.178 119.914 -0.132 0.000 2.612 48 V HA 0.545 4.665 4.120 0.000 0.000 0.301 48 V C -2.033 173.973 176.094 -0.146 0.000 1.059 48 V CA -0.402 61.879 62.300 -0.031 0.000 0.886 48 V CB 1.221 33.025 31.823 -0.031 0.000 1.007 48 V HN 0.659 nan 8.190 nan 0.000 0.426 49 Y N 6.694 127.005 120.300 0.019 0.000 2.330 49 Y HA 0.513 5.063 4.550 -0.000 0.000 0.336 49 Y C -1.571 174.283 175.900 -0.076 0.000 1.036 49 Y CA -2.039 56.058 58.100 -0.004 0.000 1.125 49 Y CB 1.915 40.391 38.460 0.026 0.000 1.194 49 Y HN 0.486 nan 8.280 nan 0.000 0.469 50 P HA -0.100 nan 4.420 nan 0.000 0.226 50 P C 0.217 177.456 177.300 -0.101 0.000 1.153 50 P CA 1.114 64.188 63.100 -0.042 0.000 0.777 50 P CB 0.286 31.993 31.700 0.011 0.000 0.794 51 N N -0.559 118.134 118.700 -0.010 0.000 2.275 51 N HA 0.099 4.839 4.740 0.000 0.000 0.236 51 N C -0.313 175.173 175.510 -0.041 0.000 1.154 51 N CA -0.061 53.016 53.050 0.044 0.000 0.866 51 N CB 0.119 38.677 38.487 0.119 0.000 1.093 51 N HN 0.153 nan 8.380 nan 0.000 0.515 52 I N 1.262 121.696 120.570 -0.227 0.000 2.439 52 I HA 0.318 4.488 4.170 0.000 0.000 0.283 52 I C -1.119 174.738 176.117 -0.433 0.000 1.023 52 I CA -0.818 60.345 61.300 -0.228 0.000 1.100 52 I CB 0.975 38.929 38.000 -0.076 0.000 1.238 52 I HN -0.123 nan 8.210 nan 0.000 0.445 53 Y N 5.204 125.282 120.300 -0.370 0.000 2.420 53 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 53 Y C -0.518 175.169 175.900 -0.355 0.000 1.094 53 Y CA -0.667 57.267 58.100 -0.277 0.000 1.126 53 Y CB 1.766 40.014 38.460 -0.354 0.000 1.217 53 Y HN 0.300 nan 8.280 nan 0.000 0.462 54 F N 2.349 122.309 119.950 0.016 0.000 2.427 54 F HA 0.378 4.905 4.527 -0.000 0.000 0.348 54 F C -0.075 175.679 175.800 -0.077 0.000 1.125 54 F CA -0.754 57.289 58.000 0.071 0.000 0.989 54 F CB 0.856 39.879 39.000 0.039 0.000 1.165 54 F HN 0.419 nan 8.300 nan 0.000 0.442 55 H N 2.754 121.997 119.070 0.288 0.000 2.457 55 H HA 0.308 4.864 4.556 -0.000 0.000 0.335 55 H C -0.624 174.822 175.328 0.195 0.000 1.115 55 H CA -0.598 55.578 56.048 0.213 0.000 1.219 55 H CB 2.397 32.256 29.762 0.161 0.000 1.471 55 H HN 0.570 nan 8.280 nan 0.000 0.491 56 E N 3.041 123.392 120.200 0.251 0.000 2.238 56 E HA 0.242 4.592 4.350 0.000 0.000 0.267 56 E C -1.172 175.533 176.600 0.174 0.000 0.887 56 E CA -0.900 55.623 56.400 0.204 0.000 0.769 56 E CB 2.240 32.036 29.700 0.161 0.000 1.187 56 E HN 0.251 nan 8.360 nan 0.000 0.416 57 V N 3.610 123.632 119.914 0.181 0.000 2.427 57 V HA 0.174 4.294 4.120 0.000 0.000 0.268 57 V C 0.381 176.572 176.094 0.161 0.000 1.046 57 V CA -0.189 62.206 62.300 0.158 0.000 0.970 57 V CB 0.413 32.339 31.823 0.172 0.000 1.001 57 V HN 0.730 nan 8.190 nan 0.000 0.476 58 T N 3.097 117.726 114.554 0.124 0.000 2.795 58 T HA 0.761 5.111 4.350 0.000 0.000 0.282 58 T C -0.386 174.381 174.700 0.112 0.000 0.980 58 T CA -0.658 61.509 62.100 0.112 0.000 1.012 58 T CB 1.548 70.471 68.868 0.091 0.000 0.936 58 T HN 0.331 nan 8.240 nan 0.000 0.457 59 V N 2.632 122.617 119.914 0.117 0.000 3.103 59 V HA 0.723 4.843 4.120 0.000 0.000 0.318 59 V C -0.349 175.810 176.094 0.109 0.000 1.114 59 V CA -1.167 61.203 62.300 0.116 0.000 1.020 59 V CB 1.814 33.715 31.823 0.130 0.000 1.085 59 V HN 1.016 nan 8.190 nan 0.000 0.446 66 Q N 1.440 121.382 119.800 0.238 0.000 1.994 66 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 66 Q C -0.576 175.324 176.000 -0.166 0.000 0.976 66 Q CA 1.599 57.392 55.803 -0.016 0.000 0.828 66 Q CB 0.224 28.945 28.738 -0.028 0.000 0.894 66 Q HN 0.540 nan 8.270 nan 0.000 0.432 67 Y N -0.207 120.074 120.300 -0.031 0.000 2.477 67 Y HA 0.293 4.843 4.550 0.000 0.000 0.347 67 Y C -2.029 173.756 175.900 -0.192 0.000 0.981 67 Y CA -3.046 55.012 58.100 -0.070 0.000 1.033 67 Y CB 1.464 39.891 38.460 -0.055 0.000 1.245 67 Y HN 0.032 nan 8.280 nan 0.000 0.455 68 P HA 0.127 nan 4.420 nan 0.000 0.265 68 P C -2.579 174.668 177.300 -0.089 0.000 1.222 68 P CA -1.145 61.925 63.100 -0.050 0.000 0.767 68 P CB 0.456 32.189 31.700 0.056 0.000 0.801 69 P HA -0.015 nan 4.420 nan 0.000 0.238 69 P C 0.677 177.972 177.300 -0.008 0.000 1.679 69 P CA -0.014 62.988 63.100 -0.165 0.000 1.080 69 P CB -0.771 30.763 31.700 -0.276 0.000 1.961 70 Y N 1.971 122.244 120.300 -0.045 0.000 2.181 70 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 70 Y C 1.578 177.496 175.900 0.030 0.000 1.146 70 Y CA 1.776 59.881 58.100 0.008 0.000 1.164 70 Y CB -0.277 38.198 38.460 0.025 0.000 0.982 70 Y HN 0.089 nan 8.280 nan 0.000 0.515 71 D N 0.446 120.798 120.400 -0.080 0.000 2.088 71 D HA -0.196 4.444 4.640 0.000 0.000 0.191 71 D C 2.188 178.391 176.300 -0.162 0.000 0.992 71 D CA 1.612 55.518 54.000 -0.157 0.000 0.831 71 D CB -0.637 40.160 40.800 -0.005 0.000 0.973 71 D HN 0.308 nan 8.370 nan 0.000 0.447 72 L N 1.238 122.413 121.223 -0.081 0.000 2.043 72 L HA -0.159 4.181 4.340 0.000 0.000 0.212 72 L C 2.525 179.354 176.870 -0.069 0.000 1.075 72 L CA 1.463 56.273 54.840 -0.050 0.000 0.752 72 L CB -1.223 40.826 42.059 -0.017 0.000 0.891 72 L HN -0.009 nan 8.230 nan 0.000 0.432 73 A N -0.997 121.770 122.820 -0.088 0.000 1.902 73 A HA -0.213 4.107 4.320 0.000 0.000 0.217 73 A C 2.273 179.786 177.584 -0.119 0.000 1.181 73 A CA 1.861 53.857 52.037 -0.068 0.000 0.623 73 A CB -0.824 18.159 19.000 -0.027 0.000 0.818 73 A HN 0.365 nan 8.150 nan 0.000 0.443 74 L N -0.364 120.699 121.223 -0.265 0.000 2.093 74 L HA 0.006 4.346 4.340 0.000 0.000 0.208 74 L C 2.615 179.403 176.870 -0.136 0.000 1.085 74 L CA 2.096 56.778 54.840 -0.264 0.000 0.755 74 L CB -0.809 40.944 42.059 -0.510 0.000 0.904 74 L HN 0.327 nan 8.230 nan 0.000 0.435 75 A N -1.415 121.338 122.820 -0.112 0.000 1.877 75 A HA -0.236 4.084 4.320 0.000 0.000 0.216 75 A C 2.526 180.076 177.584 -0.058 0.000 1.186 75 A CA 1.983 53.983 52.037 -0.062 0.000 0.620 75 A CB -1.244 17.735 19.000 -0.036 0.000 0.822 75 A HN 0.526 nan 8.150 nan 0.000 0.443 76 S N -0.696 114.974 115.700 -0.050 0.000 2.370 76 S HA -0.217 4.253 4.470 0.000 0.000 0.226 76 S C 2.142 176.718 174.600 -0.041 0.000 1.033 76 S CA 2.154 60.333 58.200 -0.036 0.000 1.011 76 S CB -0.274 62.916 63.200 -0.015 0.000 0.852 76 S HN 0.511 nan 8.310 nan 0.000 0.457 77 K N 0.780 121.156 120.400 -0.041 0.000 2.097 77 K HA 0.135 4.455 4.320 0.000 0.000 0.205 77 K C 2.103 178.658 176.600 -0.075 0.000 1.050 77 K CA 1.373 57.639 56.287 -0.036 0.000 0.938 77 K CB -0.381 32.116 32.500 -0.005 0.000 0.718 77 K HN 0.400 nan 8.250 nan 0.000 0.442 78 M N -0.332 119.219 119.600 -0.082 0.000 2.065 78 M HA -0.189 4.291 4.480 0.000 0.000 0.259 78 M C 2.168 178.398 176.300 -0.117 0.000 1.069 78 M CA 1.992 57.229 55.300 -0.105 0.000 1.110 78 M CB -0.409 32.140 32.600 -0.084 0.000 1.328 78 M HN 0.283 nan 8.290 nan 0.000 0.405 79 A N -0.235 122.528 122.820 -0.094 0.000 1.883 79 A HA -0.253 4.067 4.320 0.000 0.000 0.217 79 A C 2.021 179.546 177.584 -0.099 0.000 1.186 79 A CA 2.134 54.115 52.037 -0.093 0.000 0.624 79 A CB -0.941 18.015 19.000 -0.074 0.000 0.822 79 A HN 0.602 nan 8.150 nan 0.000 0.444 80 E N -0.158 119.990 120.200 -0.086 0.000 2.031 80 E HA -0.146 4.204 4.350 0.000 0.000 0.193 80 E C 1.999 178.523 176.600 -0.125 0.000 0.994 80 E CA 1.751 58.103 56.400 -0.080 0.000 0.800 80 E CB -0.172 29.500 29.700 -0.047 0.000 0.752 80 E HN 0.329 nan 8.360 nan 0.000 0.447 81 V N 1.621 121.426 119.914 -0.181 0.000 2.332 81 V HA -0.285 3.835 4.120 0.000 0.000 0.248 81 V C 2.552 178.464 176.094 -0.302 0.000 1.055 81 V CA 1.763 63.876 62.300 -0.311 0.000 1.038 81 V CB -0.997 30.521 31.823 -0.509 0.000 0.651 81 V HN 0.416 nan 8.190 nan 0.000 0.450 82 A N 0.983 123.660 122.820 -0.238 0.000 1.859 82 A HA -0.331 3.989 4.320 0.000 0.000 0.217 82 A C 2.274 179.746 177.584 -0.186 0.000 1.198 82 A CA 2.380 54.288 52.037 -0.215 0.000 0.629 82 A CB -0.654 18.248 19.000 -0.164 0.000 0.830 82 A HN 0.754 nan 8.150 nan 0.000 0.446 83 Q N -1.363 118.351 119.800 -0.144 0.000 2.378 83 Q HA -0.008 4.332 4.340 0.000 0.000 0.205 83 Q C 2.086 178.018 176.000 -0.114 0.000 0.954 83 Q CA 1.010 56.743 55.803 -0.117 0.000 0.901 83 Q CB -0.180 28.504 28.738 -0.089 0.000 0.981 83 Q HN 0.656 nan 8.270 nan 0.000 0.483 84 R N 0.575 120.998 120.500 -0.129 0.000 2.062 84 R HA -0.044 4.296 4.340 0.000 0.000 0.226 84 R C 1.409 177.624 176.300 -0.141 0.000 1.125 84 R CA 1.304 57.337 56.100 -0.111 0.000 0.966 84 R CB 0.309 30.552 30.300 -0.094 0.000 0.861 84 R HN 0.247 nan 8.270 nan 0.000 0.433 85 E N 0.372 120.437 120.200 -0.225 0.000 2.489 85 E HA -0.018 4.332 4.350 0.000 0.000 0.193 85 E C -0.200 176.257 176.600 -0.238 0.000 1.057 85 E CA -0.049 56.179 56.400 -0.286 0.000 0.866 85 E CB 0.057 29.404 29.700 -0.588 0.000 0.916 85 E HN 0.265 nan 8.360 nan 0.000 0.500 86 N N 1.208 119.793 118.700 -0.193 0.000 2.708 86 N HA -0.179 4.561 4.740 0.000 0.000 0.255 86 N C -0.568 174.843 175.510 -0.164 0.000 1.046 86 N CA 0.346 53.307 53.050 -0.148 0.000 0.715 86 N CB -1.218 37.207 38.487 -0.103 0.000 0.895 86 N HN 0.213 nan 8.380 nan 0.000 0.545 87 L N 0.264 121.362 121.223 -0.208 0.000 2.452 87 L HA 0.094 4.434 4.340 0.000 0.000 0.267 87 L C 1.668 178.439 176.870 -0.164 0.000 1.188 87 L CA -0.177 54.536 54.840 -0.210 0.000 0.821 87 L CB 0.403 42.312 42.059 -0.249 0.000 1.102 87 L HN 0.134 nan 8.230 nan 0.000 0.470 88 D N 1.201 121.500 120.400 -0.169 0.000 2.414 88 D HA 0.199 4.839 4.640 0.000 0.000 0.237 88 D C 0.220 176.409 176.300 -0.186 0.000 0.975 88 D CA 1.087 54.995 54.000 -0.154 0.000 0.917 88 D CB 0.583 41.292 40.800 -0.151 0.000 1.061 88 D HN 0.190 nan 8.370 nan 0.000 0.480 89 I N 0.634 121.046 120.570 -0.264 0.000 2.603 89 I HA 0.251 4.421 4.170 0.000 0.000 0.300 89 I C -0.983 174.971 176.117 -0.272 0.000 1.017 89 I CA -0.809 60.308 61.300 -0.306 0.000 1.098 89 I CB 2.610 40.283 38.000 -0.546 0.000 1.279 89 I HN -0.203 nan 8.210 nan 0.000 0.437 90 L N 5.592 126.696 121.223 -0.199 0.000 2.377 90 L HA 0.409 4.749 4.340 0.000 0.000 0.270 90 L C -1.034 175.802 176.870 -0.057 0.000 0.991 90 L CA -0.108 54.651 54.840 -0.135 0.000 0.851 90 L CB 0.543 42.539 42.059 -0.105 0.000 1.218 90 L HN 0.599 nan 8.230 nan 0.000 0.420 91 H N 4.070 123.035 119.070 -0.175 0.000 2.556 91 H HA 0.626 5.182 4.556 -0.000 0.000 0.310 91 H C -1.206 174.103 175.328 -0.031 0.000 1.057 91 H CA -0.735 55.251 56.048 -0.105 0.000 1.264 91 H CB 1.332 31.038 29.762 -0.094 0.000 1.404 91 H HN 0.460 nan 8.280 nan 0.000 0.462 92 V N 5.447 125.471 119.914 0.183 0.000 2.769 92 V HA 0.098 4.218 4.120 0.000 0.000 0.312 92 V C 0.347 176.458 176.094 0.028 0.000 1.058 92 V CA -0.361 61.986 62.300 0.078 0.000 0.952 92 V CB 1.887 33.765 31.823 0.092 0.000 1.019 92 V HN 0.928 nan 8.190 nan 0.000 0.445 93 H N 1.908 120.994 119.070 0.028 0.000 2.788 93 H HA 0.175 4.731 4.556 -0.000 0.000 0.262 93 H C -0.451 175.087 175.328 0.351 0.000 0.968 93 H CA 0.278 56.425 56.048 0.165 0.000 1.218 93 H CB 1.263 31.066 29.762 0.069 0.000 1.443 93 H HN 0.574 nan 8.280 nan 0.000 0.478 94 Y N 0.365 120.916 120.300 0.418 0.000 2.596 94 Y HA 0.481 5.031 4.550 -0.000 0.000 0.326 94 Y C 1.140 177.137 175.900 0.162 0.000 1.167 94 Y CA -0.094 58.153 58.100 0.245 0.000 1.246 94 Y CB 1.206 39.760 38.460 0.157 0.000 1.347 94 Y HN -0.054 nan 8.280 nan 0.000 0.515 95 A N 1.600 124.342 122.820 -0.131 0.000 1.871 95 A HA 0.173 4.493 4.320 0.000 0.000 0.211 95 A C 0.180 177.773 177.584 0.016 0.000 1.207 95 A CA 0.835 52.841 52.037 -0.051 0.000 0.620 95 A CB -0.293 18.621 19.000 -0.143 0.000 0.860 95 A HN 0.444 nan 8.150 nan 0.000 0.450 96 I N 0.088 120.684 120.570 0.043 0.000 2.385 96 I HA 0.278 4.448 4.170 0.000 0.000 0.294 96 I C -1.944 174.183 176.117 0.018 0.000 0.988 96 I CA -2.165 59.172 61.300 0.062 0.000 1.265 96 I CB 0.975 39.029 38.000 0.091 0.000 1.388 96 I HN 0.051 nan 8.210 nan 0.000 0.480 97 P HA 0.006 nan 4.420 nan 0.000 0.230 97 P C 1.210 178.528 177.300 0.031 0.000 1.168 97 P CA 0.785 63.876 63.100 -0.016 0.000 0.793 97 P CB 0.075 31.803 31.700 0.047 0.000 0.851 98 H N 0.977 120.100 119.070 0.088 0.000 2.414 98 H HA -0.211 4.345 4.556 -0.000 0.000 0.290 98 H C 1.899 177.255 175.328 0.047 0.000 1.125 98 H CA 1.748 57.822 56.048 0.043 0.000 1.207 98 H CB -1.445 28.336 29.762 0.031 0.000 1.356 98 H HN 0.138 nan 8.280 nan 0.000 0.494 99 A N 0.644 123.565 122.820 0.169 0.000 1.858 99 A HA -0.109 4.211 4.320 0.000 0.000 0.216 99 A C 2.702 180.358 177.584 0.120 0.000 1.190 99 A CA 1.681 53.780 52.037 0.103 0.000 0.617 99 A CB -0.763 18.266 19.000 0.049 0.000 0.827 99 A HN 0.259 nan 8.150 nan 0.000 0.443 100 I N -0.433 120.216 120.570 0.131 0.000 2.315 100 I HA -0.263 3.907 4.170 0.000 0.000 0.248 100 I C 2.476 178.715 176.117 0.205 0.000 1.117 100 I CA 1.002 62.419 61.300 0.194 0.000 1.404 100 I CB -0.378 37.722 38.000 0.168 0.000 1.071 100 I HN 0.399 nan 8.210 nan 0.000 0.419 101 C N 0.239 119.621 119.300 0.136 0.000 2.429 101 C HA -0.143 4.317 4.460 0.000 0.000 0.277 101 C C 3.108 178.142 174.990 0.073 0.000 1.262 101 C CA 0.895 59.965 59.018 0.086 0.000 1.733 101 C CB -1.399 26.374 27.740 0.055 0.000 2.010 101 C HN 0.594 nan 8.230 nan 0.000 0.483 102 A N -0.922 121.950 122.820 0.087 0.000 1.969 102 A HA -0.186 4.134 4.320 0.000 0.000 0.218 102 A C 1.937 179.564 177.584 0.072 0.000 1.169 102 A CA 1.585 53.652 52.037 0.050 0.000 0.635 102 A CB -0.837 18.191 19.000 0.047 0.000 0.810 102 A HN 0.687 nan 8.150 nan 0.000 0.445 103 Y N 0.442 120.751 120.300 0.014 0.000 2.114 103 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 103 Y C 1.948 177.870 175.900 0.037 0.000 1.143 103 Y CA 1.775 59.889 58.100 0.023 0.000 1.135 103 Y CB -0.449 38.054 38.460 0.072 0.000 0.980 103 Y HN 0.203 nan 8.280 nan 0.000 0.499 104 L N -0.133 121.068 121.223 -0.037 0.000 2.013 104 L HA -0.305 4.035 4.340 0.000 0.000 0.212 104 L C 2.803 179.580 176.870 -0.155 0.000 1.073 104 L CA 1.432 56.195 54.840 -0.129 0.000 0.753 104 L CB -1.106 40.960 42.059 0.011 0.000 0.890 104 L HN 0.419 nan 8.230 nan 0.000 0.432 105 A N -0.231 122.533 122.820 -0.094 0.000 1.892 105 A HA -0.302 4.018 4.320 0.000 0.000 0.218 105 A C 2.393 179.901 177.584 -0.126 0.000 1.188 105 A CA 2.226 54.206 52.037 -0.095 0.000 0.631 105 A CB -0.575 18.380 19.000 -0.075 0.000 0.822 105 A HN 0.335 nan 8.150 nan 0.000 0.447 106 K N -1.114 119.198 120.400 -0.147 0.000 2.009 106 K HA -0.216 4.104 4.320 0.000 0.000 0.210 106 K C 2.279 178.768 176.600 -0.187 0.000 1.049 106 K CA 1.694 57.890 56.287 -0.152 0.000 0.929 106 K CB -0.209 32.206 32.500 -0.141 0.000 0.714 106 K HN 0.449 nan 8.250 nan 0.000 0.440 107 Q N 0.075 119.694 119.800 -0.302 0.000 2.135 107 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 107 Q C 2.057 177.962 176.000 -0.158 0.000 0.981 107 Q CA 1.533 57.175 55.803 -0.267 0.000 0.856 107 Q CB -0.241 28.259 28.738 -0.397 0.000 0.902 107 Q HN 0.453 nan 8.270 nan 0.000 0.425 108 M N 0.179 119.693 119.600 -0.143 0.000 2.229 108 M HA -0.058 4.422 4.480 0.000 0.000 0.264 108 M C 1.671 177.923 176.300 -0.081 0.000 1.063 108 M CA 0.991 56.235 55.300 -0.094 0.000 1.114 108 M CB -0.055 32.498 32.600 -0.079 0.000 1.387 108 M HN 0.175 nan 8.290 nan 0.000 0.420 109 I N -3.141 117.375 120.570 -0.090 0.000 3.874 109 I HA 0.443 4.613 4.170 0.000 0.000 0.331 109 I C 0.757 176.832 176.117 -0.071 0.000 1.489 109 I CA -0.057 61.196 61.300 -0.077 0.000 1.187 109 I CB -0.766 37.183 38.000 -0.084 0.000 1.150 109 I HN 0.371 nan 8.210 nan 0.000 0.412 110 G N 1.773 110.531 108.800 -0.070 0.000 2.179 110 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 110 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 110 G C 0.251 175.115 174.900 -0.059 0.000 1.010 110 G CA 0.483 45.547 45.100 -0.059 0.000 0.736 110 G HN 0.756 nan 8.290 nan 0.000 0.513 111 E N -2.294 117.862 120.200 -0.075 0.000 2.971 111 E HA -0.256 4.094 4.350 0.000 0.000 0.278 111 E C 1.017 177.582 176.600 -0.058 0.000 1.009 111 E CA 0.972 57.331 56.400 -0.067 0.000 0.862 111 E CB -0.821 28.849 29.700 -0.049 0.000 1.436 111 E HN 0.792 nan 8.360 nan 0.000 0.434 112 R N 0.759 121.222 120.500 -0.063 0.000 4.263 112 R HA 0.311 4.651 4.340 0.000 0.000 0.248 112 R C 0.190 176.447 176.300 -0.071 0.000 1.796 112 R CA 0.189 56.253 56.100 -0.060 0.000 1.518 112 R CB 0.194 30.460 30.300 -0.058 0.000 1.342 112 R HN 0.069 nan 8.270 nan 0.000 0.706 113 I N 0.425 120.951 120.570 -0.073 0.000 2.882 113 I HA 0.212 4.382 4.170 0.000 0.000 0.298 113 I C -1.492 174.579 176.117 -0.077 0.000 1.462 113 I CA -0.825 60.423 61.300 -0.086 0.000 1.000 113 I CB 2.542 40.482 38.000 -0.101 0.000 1.340 113 I HN 0.021 nan 8.210 nan 0.000 0.462 114 K N 6.382 126.729 120.400 -0.089 0.000 2.235 114 K HA 0.584 4.904 4.320 0.000 0.000 0.266 114 K C -0.754 175.796 176.600 -0.085 0.000 0.980 114 K CA -0.523 55.718 56.287 -0.077 0.000 0.849 114 K CB 1.739 34.194 32.500 -0.075 0.000 1.098 114 K HN 0.453 nan 8.250 nan 0.000 0.445 115 I N 2.694 123.228 120.570 -0.059 0.000 2.331 115 I HA 0.207 4.377 4.170 0.000 0.000 0.292 115 I C -0.194 175.892 176.117 -0.052 0.000 0.998 115 I CA -0.986 60.286 61.300 -0.048 0.000 1.267 115 I CB 1.415 39.405 38.000 -0.018 0.000 1.386 115 I HN 0.018 nan 8.210 nan 0.000 0.476 116 V N 5.327 125.206 119.914 -0.058 0.000 2.378 116 V HA 0.342 4.462 4.120 0.000 0.000 0.288 116 V C -0.031 176.062 176.094 -0.001 0.000 1.016 116 V CA -0.425 61.820 62.300 -0.092 0.000 0.840 116 V CB 1.684 33.356 31.823 -0.252 0.000 0.994 116 V HN 0.721 nan 8.190 nan 0.000 0.431 117 T N 3.372 117.920 114.554 -0.010 0.000 2.771 117 T HA 0.426 4.776 4.350 0.000 0.000 0.281 117 T C 0.070 174.770 174.700 -0.000 0.000 0.982 117 T CA -0.269 61.843 62.100 0.020 0.000 0.978 117 T CB 1.282 70.141 68.868 -0.014 0.000 0.930 117 T HN 0.622 nan 8.240 nan 0.000 0.447 118 T N 4.553 119.095 114.554 -0.019 0.000 2.771 118 T HA 0.530 4.880 4.350 0.000 0.000 0.281 118 T C 0.208 174.867 174.700 -0.069 0.000 0.982 118 T CA -0.571 61.489 62.100 -0.067 0.000 0.978 118 T CB 0.425 69.201 68.868 -0.155 0.000 0.930 118 T HN 0.319 nan 8.240 nan 0.000 0.447 119 L N 3.483 124.614 121.223 -0.152 0.000 2.431 119 L HA 0.635 4.975 4.340 0.000 0.000 0.260 119 L C 0.622 177.349 176.870 -0.237 0.000 1.098 119 L CA -0.923 53.833 54.840 -0.140 0.000 0.800 119 L CB 0.794 42.756 42.059 -0.162 0.000 1.210 119 L HN 0.622 nan 8.230 nan 0.000 0.465 120 H N -0.841 118.178 119.070 -0.085 0.000 3.110 120 H HA 0.138 4.694 4.556 -0.000 0.000 0.277 120 H C 0.572 175.908 175.328 0.014 0.000 1.571 120 H CA -0.027 56.032 56.048 0.018 0.000 1.206 120 H CB 1.171 31.031 29.762 0.163 0.000 1.852 120 H HN 0.634 nan 8.280 nan 0.000 0.629 121 G N -0.270 108.698 108.800 0.281 0.000 2.552 121 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 121 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 121 G C 1.331 176.312 174.900 0.135 0.000 1.240 121 G CA 2.197 47.405 45.100 0.181 0.000 0.796 121 G HN 0.601 nan 8.290 nan 0.000 0.568 122 T N 0.941 115.629 114.554 0.225 0.000 2.896 122 T HA -0.068 4.282 4.350 0.000 0.000 0.263 122 T C 1.973 176.779 174.700 0.178 0.000 1.050 122 T CA 1.543 63.779 62.100 0.227 0.000 1.140 122 T CB -0.383 68.664 68.868 0.299 0.000 0.877 122 T HN 0.467 nan 8.240 nan 0.000 0.457 123 D N 1.647 122.043 120.400 -0.007 0.000 2.158 123 D HA -0.125 4.515 4.640 0.000 0.000 0.197 123 D C 1.704 177.912 176.300 -0.153 0.000 0.995 123 D CA 0.979 54.757 54.000 -0.369 0.000 0.846 123 D CB -0.432 39.591 40.800 -1.295 0.000 0.941 123 D HN 0.402 nan 8.370 nan 0.000 0.456 124 I N 0.161 120.663 120.570 -0.114 0.000 2.899 124 I HA -0.074 4.096 4.170 0.000 0.000 0.257 124 I C 2.402 178.511 176.117 -0.014 0.000 1.115 124 I CA 0.738 61.998 61.300 -0.067 0.000 1.451 124 I CB -0.596 37.356 38.000 -0.081 0.000 1.251 124 I HN -0.085 nan 8.210 nan 0.000 0.456 125 T N 0.153 114.713 114.554 0.011 0.000 2.544 125 T HA -0.255 4.095 4.350 0.000 0.000 0.264 125 T C 1.884 176.608 174.700 0.040 0.000 1.096 125 T CA 2.450 64.571 62.100 0.035 0.000 1.181 125 T CB -0.573 68.331 68.868 0.059 0.000 0.864 125 T HN 0.228 nan 8.240 nan 0.000 0.415 126 V N 0.181 120.131 119.914 0.059 0.000 2.575 126 V HA 0.177 4.297 4.120 0.000 0.000 0.242 126 V C 2.235 178.360 176.094 0.052 0.000 1.045 126 V CA 0.846 63.181 62.300 0.057 0.000 1.065 126 V CB -0.431 31.435 31.823 0.071 0.000 0.717 126 V HN 0.477 nan 8.190 nan 0.000 0.467 127 L N 0.883 122.145 121.223 0.064 0.000 1.994 127 L HA -0.010 4.330 4.340 0.000 0.000 0.208 127 L C 2.714 179.600 176.870 0.028 0.000 1.071 127 L CA 1.894 56.767 54.840 0.055 0.000 0.745 127 L CB -1.289 40.816 42.059 0.076 0.000 0.892 127 L HN 0.490 nan 8.230 nan 0.000 0.431 128 G N -0.521 108.286 108.800 0.011 0.000 2.499 128 G HA2 -0.330 3.630 3.960 0.000 0.000 0.221 128 G HA3 -0.330 3.630 3.960 0.000 0.000 0.221 128 G C 1.781 176.686 174.900 0.009 0.000 1.109 128 G CA 1.167 46.267 45.100 0.000 0.000 0.749 128 G HN 0.521 nan 8.290 nan 0.000 0.568 129 S N 0.016 115.726 115.700 0.017 0.000 2.387 129 S HA -0.081 4.388 4.470 0.000 0.000 0.226 129 S C 1.044 175.655 174.600 0.018 0.000 1.026 129 S CA 0.782 58.993 58.200 0.018 0.000 0.972 129 S CB -0.167 63.047 63.200 0.023 0.000 0.814 129 S HN 0.236 nan 8.310 nan 0.000 0.477 130 D N 3.733 124.145 120.400 0.020 0.000 2.363 130 D HA 0.179 4.819 4.640 0.000 0.000 0.263 130 D C -1.132 175.177 176.300 0.016 0.000 1.258 130 D CA -2.093 51.919 54.000 0.019 0.000 0.907 130 D CB 1.473 42.286 40.800 0.021 0.000 1.107 130 D HN 0.174 nan 8.370 nan 0.000 0.495 131 P HA -0.174 nan 4.420 nan 0.000 0.221 131 P C 1.104 178.410 177.300 0.011 0.000 1.145 131 P CA 0.799 63.906 63.100 0.012 0.000 0.795 131 P CB 0.113 31.819 31.700 0.011 0.000 0.775 132 S N -1.026 114.681 115.700 0.012 0.000 2.555 132 S HA 0.012 4.482 4.470 0.000 0.000 0.230 132 S C 1.511 176.117 174.600 0.011 0.000 0.978 132 S CA 0.420 58.627 58.200 0.011 0.000 0.934 132 S CB -0.927 62.281 63.200 0.013 0.000 0.766 132 S HN 0.165 nan 8.310 nan 0.000 0.533 133 L N -0.234 120.997 121.223 0.014 0.000 3.360 133 L HA 0.373 4.713 4.340 0.000 0.000 0.303 133 L C 1.664 178.544 176.870 0.016 0.000 1.218 133 L CA -0.097 54.753 54.840 0.017 0.000 1.059 133 L CB -0.300 41.772 42.059 0.023 0.000 1.468 133 L HN 0.169 nan 8.230 nan 0.000 0.614 134 N N 2.177 120.885 118.700 0.013 0.000 2.006 134 N HA -0.222 4.518 4.740 0.000 0.000 0.196 134 N C 1.768 177.287 175.510 0.016 0.000 1.057 134 N CA 2.399 55.456 53.050 0.011 0.000 0.853 134 N CB -0.003 38.490 38.487 0.010 0.000 1.051 134 N HN 0.412 nan 8.380 nan 0.000 0.423 135 N N 0.605 119.316 118.700 0.018 0.000 2.258 135 N HA -0.186 4.554 4.740 0.000 0.000 0.187 135 N C 1.656 177.198 175.510 0.054 0.000 1.012 135 N CA 0.957 54.025 53.050 0.028 0.000 0.870 135 N CB -0.755 37.737 38.487 0.009 0.000 0.977 135 N HN 0.326 nan 8.380 nan 0.000 0.434 136 L N 0.742 121.989 121.223 0.039 0.000 2.072 136 L HA 0.162 4.502 4.340 0.000 0.000 0.205 136 L C 2.309 179.227 176.870 0.080 0.000 1.079 136 L CA 1.042 55.919 54.840 0.062 0.000 0.752 136 L CB -0.533 41.547 42.059 0.035 0.000 0.906 136 L HN 0.120 nan 8.230 nan 0.000 0.436 137 I N -1.023 119.569 120.570 0.038 0.000 2.252 137 I HA -0.279 3.891 4.170 0.000 0.000 0.245 137 I C 2.684 178.797 176.117 -0.007 0.000 1.102 137 I CA 1.083 62.387 61.300 0.007 0.000 1.385 137 I CB -0.384 37.605 38.000 -0.017 0.000 1.064 137 I HN 0.288 nan 8.210 nan 0.000 0.414 138 R N 1.043 121.549 120.500 0.009 0.000 2.082 138 R HA -0.247 4.093 4.340 0.000 0.000 0.234 138 R C 2.508 178.797 176.300 -0.019 0.000 1.136 138 R CA 2.039 58.135 56.100 -0.007 0.000 0.935 138 R CB -0.576 29.735 30.300 0.018 0.000 0.842 138 R HN 0.227 nan 8.270 nan 0.000 0.430 139 F N 0.875 120.769 119.950 -0.094 0.000 2.091 139 F HA -0.162 4.365 4.527 0.000 0.000 0.299 139 F C 2.055 177.752 175.800 -0.172 0.000 1.103 139 F CA 2.108 60.023 58.000 -0.143 0.000 1.228 139 F CB -0.691 38.212 39.000 -0.161 0.000 0.984 139 F HN 0.195 nan 8.300 nan 0.000 0.477 140 G N 0.512 109.234 108.800 -0.130 0.000 2.418 140 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 140 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 140 G C 1.747 176.527 174.900 -0.201 0.000 1.158 140 G CA 1.243 46.243 45.100 -0.166 0.000 0.771 140 G HN 0.480 nan 8.290 nan 0.000 0.545 141 I N 0.555 121.030 120.570 -0.159 0.000 2.163 141 I HA -0.133 4.037 4.170 0.000 0.000 0.240 141 I C 2.779 178.789 176.117 -0.179 0.000 1.081 141 I CA 1.295 62.509 61.300 -0.145 0.000 1.353 141 I CB -0.313 37.610 38.000 -0.128 0.000 1.054 141 I HN 0.257 nan 8.210 nan 0.000 0.407 142 E N 0.346 120.416 120.200 -0.216 0.000 2.160 142 E HA -0.251 4.099 4.350 0.000 0.000 0.195 142 E C 2.013 178.446 176.600 -0.278 0.000 0.991 142 E CA 0.863 57.133 56.400 -0.217 0.000 0.810 142 E CB -0.087 29.489 29.700 -0.207 0.000 0.742 142 E HN 0.476 nan 8.360 nan 0.000 0.466 143 Q N 0.381 119.917 119.800 -0.439 0.000 2.389 143 Q HA 0.085 4.425 4.340 0.000 0.000 0.204 143 Q C 0.655 176.554 176.000 -0.167 0.000 0.944 143 Q CA 0.291 55.853 55.803 -0.402 0.000 0.908 143 Q CB 0.333 28.611 28.738 -0.765 0.000 1.002 143 Q HN 0.062 nan 8.270 nan 0.000 0.493 144 S N 1.614 117.228 115.700 -0.143 0.000 2.585 144 S HA 0.060 4.530 4.470 0.000 0.000 0.273 144 S C 0.735 175.295 174.600 -0.066 0.000 1.339 144 S CA -0.439 57.717 58.200 -0.073 0.000 1.028 144 S CB 0.863 64.022 63.200 -0.069 0.000 0.906 144 S HN 0.168 nan 8.310 nan 0.000 0.528 145 D N 0.289 120.660 120.400 -0.049 0.000 2.162 145 D HA 0.043 4.683 4.640 0.000 0.000 0.203 145 D C 0.273 176.543 176.300 -0.050 0.000 0.967 145 D CA 1.115 55.087 54.000 -0.045 0.000 0.840 145 D CB 0.187 40.964 40.800 -0.038 0.000 0.972 145 D HN 0.223 nan 8.370 nan 0.000 0.482 146 V N 0.821 120.702 119.914 -0.056 0.000 2.841 146 V HA 0.413 4.533 4.120 0.000 0.000 0.310 146 V C -0.275 175.776 176.094 -0.071 0.000 1.090 146 V CA -0.829 61.433 62.300 -0.063 0.000 0.930 146 V CB 3.012 34.798 31.823 -0.062 0.000 1.014 146 V HN -0.263 nan 8.190 nan 0.000 0.425 147 V N 2.594 122.461 119.914 -0.078 0.000 2.709 147 V HA 0.836 4.956 4.120 0.000 0.000 0.308 147 V C -0.079 175.955 176.094 -0.100 0.000 1.062 147 V CA -0.277 61.972 62.300 -0.084 0.000 0.901 147 V CB 2.347 34.113 31.823 -0.095 0.000 1.003 147 V HN 1.098 nan 8.190 nan 0.000 0.425 148 T N 1.328 115.823 114.554 -0.099 0.000 2.901 148 T HA 0.953 5.303 4.350 0.000 0.000 0.293 148 T C -0.574 174.021 174.700 -0.175 0.000 1.084 148 T CA -0.204 61.813 62.100 -0.139 0.000 1.008 148 T CB 2.287 71.088 68.868 -0.112 0.000 1.170 148 T HN 1.312 nan 8.240 nan 0.000 0.509 149 A N 0.740 123.411 122.820 -0.247 0.000 2.485 149 A HA 0.765 5.085 4.320 0.000 0.000 0.292 149 A C 1.071 178.425 177.584 -0.382 0.000 1.147 149 A CA -0.274 51.589 52.037 -0.290 0.000 0.750 149 A CB 1.293 20.139 19.000 -0.256 0.000 1.331 149 A HN 1.696 nan 8.150 nan 0.000 0.419 150 V N -1.494 118.171 119.914 -0.414 0.000 3.406 150 V HA 0.359 4.479 4.120 0.000 0.000 0.263 150 V C 0.582 176.301 176.094 -0.624 0.000 1.172 150 V CA 1.186 63.166 62.300 -0.533 0.000 1.140 150 V CB -1.115 30.393 31.823 -0.524 0.000 0.784 150 V HN 1.527 nan 8.190 nan 0.000 0.467 151 S N -2.155 113.285 115.700 -0.433 0.000 2.547 151 S HA 0.482 4.952 4.470 0.000 0.000 0.270 151 S C 0.040 174.510 174.600 -0.217 0.000 1.150 151 S CA -0.298 57.748 58.200 -0.257 0.000 0.850 151 S CB 1.231 64.433 63.200 0.004 0.000 1.118 151 S HN 0.265 nan 8.310 nan 0.000 0.461 152 H N 1.119 120.170 119.070 -0.033 0.000 2.421 152 H HA 0.037 4.593 4.556 0.000 0.000 0.298 152 H C 2.323 177.661 175.328 0.017 0.000 1.087 152 H CA 1.955 57.995 56.048 -0.013 0.000 1.330 152 H CB 0.021 29.803 29.762 0.034 0.000 1.388 152 H HN 0.602 nan 8.280 nan 0.000 0.526 153 S N -0.027 115.769 115.700 0.161 0.000 2.382 153 S HA -0.138 4.332 4.470 0.000 0.000 0.228 153 S C 2.065 176.701 174.600 0.060 0.000 1.027 153 S CA 0.937 59.205 58.200 0.114 0.000 0.991 153 S CB -0.271 63.002 63.200 0.121 0.000 0.823 153 S HN 0.280 nan 8.310 nan 0.000 0.469 154 L N 1.817 123.050 121.223 0.016 0.000 2.027 154 L HA 0.158 4.498 4.340 0.000 0.000 0.206 154 L C 2.016 178.858 176.870 -0.046 0.000 1.074 154 L CA 1.650 56.474 54.840 -0.027 0.000 0.745 154 L CB -0.685 41.327 42.059 -0.078 0.000 0.898 154 L HN 0.391 nan 8.230 nan 0.000 0.433 155 I N -0.363 120.175 120.570 -0.053 0.000 2.530 155 I HA -0.288 3.882 4.170 0.000 0.000 0.257 155 I C 2.091 178.247 176.117 0.065 0.000 1.179 155 I CA 0.906 62.185 61.300 -0.035 0.000 1.440 155 I CB -0.506 37.489 38.000 -0.010 0.000 1.087 155 I HN 0.443 nan 8.210 nan 0.000 0.440 156 N N 0.426 119.170 118.700 0.074 0.000 2.220 156 N HA -0.111 4.629 4.740 0.000 0.000 0.182 156 N C 1.723 177.276 175.510 0.071 0.000 1.023 156 N CA 0.867 53.977 53.050 0.100 0.000 0.856 156 N CB 0.119 38.657 38.487 0.086 0.000 0.997 156 N HN 0.295 nan 8.380 nan 0.000 0.429 157 E N 0.396 120.617 120.200 0.036 0.000 2.118 157 E HA -0.105 4.245 4.350 0.000 0.000 0.195 157 E C 1.661 178.256 176.600 -0.008 0.000 0.992 157 E CA 1.007 57.418 56.400 0.020 0.000 0.804 157 E CB -0.242 29.466 29.700 0.014 0.000 0.741 157 E HN 0.350 nan 8.360 nan 0.000 0.458 158 T N 0.526 115.047 114.554 -0.055 0.000 2.708 158 T HA -0.124 4.226 4.350 0.000 0.000 0.266 158 T C 1.621 176.238 174.700 -0.138 0.000 1.037 158 T CA 1.001 63.018 62.100 -0.138 0.000 1.146 158 T CB -0.249 68.465 68.868 -0.256 0.000 0.865 158 T HN 0.250 nan 8.240 nan 0.000 0.435 159 H N 0.557 119.617 119.070 -0.017 0.000 2.524 159 H HA 0.096 4.652 4.556 -0.000 0.000 0.282 159 H C 2.278 177.602 175.328 -0.006 0.000 1.016 159 H CA 0.869 56.909 56.048 -0.013 0.000 1.270 159 H CB 0.116 29.871 29.762 -0.012 0.000 1.394 159 H HN 0.544 nan 8.280 nan 0.000 0.568 160 E N 0.485 120.743 120.200 0.096 0.000 2.060 160 E HA -0.041 4.309 4.350 0.000 0.000 0.189 160 E C 1.925 178.547 176.600 0.037 0.000 0.974 160 E CA 0.193 56.630 56.400 0.061 0.000 0.808 160 E CB 0.325 30.055 29.700 0.049 0.000 0.768 160 E HN 0.307 nan 8.360 nan 0.000 0.453 161 L N 0.048 121.283 121.223 0.019 0.000 2.145 161 L HA -0.003 4.337 4.340 0.000 0.000 0.201 161 L C 2.414 179.286 176.870 0.003 0.000 1.075 161 L CA 0.342 55.188 54.840 0.010 0.000 0.773 161 L CB -0.145 41.917 42.059 0.004 0.000 0.936 161 L HN 0.026 nan 8.230 nan 0.000 0.451 162 V N -0.966 118.939 119.914 -0.015 0.000 2.535 162 V HA -0.063 4.057 4.120 0.000 0.000 0.246 162 V C 0.807 176.898 176.094 -0.005 0.000 1.045 162 V CA 0.551 62.838 62.300 -0.022 0.000 1.058 162 V CB -0.497 31.293 31.823 -0.056 0.000 0.689 162 V HN 0.465 nan 8.190 nan 0.000 0.461 163 K N -0.222 120.184 120.400 0.011 0.000 3.244 163 K HA -0.141 4.179 4.320 0.000 0.000 0.270 163 K C -2.369 174.265 176.600 0.055 0.000 1.016 163 K CA 0.323 56.648 56.287 0.064 0.000 0.754 163 K CB -1.484 31.047 32.500 0.051 0.000 1.326 163 K HN 0.470 nan 8.250 nan 0.000 0.465 164 P HA 0.043 nan 4.420 nan 0.000 0.277 164 P C -0.791 176.549 177.300 0.066 0.000 1.240 164 P CA -0.193 62.910 63.100 0.004 0.000 0.798 164 P CB 0.607 32.261 31.700 -0.076 0.000 0.979 165 N N 1.601 120.318 118.700 0.029 0.000 3.322 165 N HA 0.189 4.929 4.740 0.000 0.000 0.290 165 N C -0.060 175.460 175.510 0.016 0.000 1.297 165 N CA -0.169 52.901 53.050 0.034 0.000 1.167 165 N CB 0.098 38.592 38.487 0.011 0.000 1.434 165 N HN 0.320 nan 8.380 nan 0.000 0.526 166 K N 0.435 120.862 120.400 0.045 0.000 2.556 166 K HA 0.284 4.604 4.320 0.000 0.000 0.274 166 K C -2.016 174.618 176.600 0.056 0.000 0.966 166 K CA -0.692 55.600 56.287 0.010 0.000 0.865 166 K CB 1.482 33.955 32.500 -0.045 0.000 1.444 166 K HN -0.112 nan 8.250 nan 0.000 0.433 167 D N 2.174 122.586 120.400 0.020 0.000 2.210 167 D HA 0.364 5.004 4.640 0.000 0.000 0.249 167 D C -0.358 175.941 176.300 -0.002 0.000 1.078 167 D CA 0.037 54.056 54.000 0.032 0.000 0.875 167 D CB 0.903 41.703 40.800 -0.001 0.000 1.175 167 D HN 0.395 nan 8.370 nan 0.000 0.440 168 I N 2.074 122.653 120.570 0.015 0.000 2.406 168 I HA 0.166 4.336 4.170 0.000 0.000 0.290 168 I C 0.540 176.609 176.117 -0.080 0.000 0.999 168 I CA -0.735 60.529 61.300 -0.058 0.000 1.124 168 I CB 1.523 39.465 38.000 -0.097 0.000 1.289 168 I HN 0.026 nan 8.210 nan 0.000 0.441 169 Q N 3.285 123.010 119.800 -0.125 0.000 2.249 169 Q HA 0.478 4.818 4.340 0.000 0.000 0.226 169 Q C -0.609 175.234 176.000 -0.262 0.000 0.983 169 Q CA -0.550 55.153 55.803 -0.167 0.000 0.930 169 Q CB 1.510 30.144 28.738 -0.173 0.000 1.193 169 Q HN 0.515 nan 8.270 nan 0.000 0.508 170 T N 0.761 115.106 114.554 -0.349 0.000 2.807 170 T HA 0.515 4.865 4.350 0.000 0.000 0.279 170 T C -1.065 173.306 174.700 -0.549 0.000 0.993 170 T CA -0.543 61.225 62.100 -0.554 0.000 0.970 170 T CB 1.030 69.359 68.868 -0.898 0.000 0.950 170 T HN 0.261 nan 8.240 nan 0.000 0.441 171 V N 4.082 123.658 119.914 -0.563 0.000 2.532 171 V HA 0.337 4.457 4.120 0.000 0.000 0.294 171 V C -1.001 174.881 176.094 -0.352 0.000 1.036 171 V CA -1.203 60.812 62.300 -0.475 0.000 0.876 171 V CB 0.715 32.152 31.823 -0.643 0.000 1.012 171 V HN 0.849 nan 8.190 nan 0.000 0.432 172 Y N 2.219 122.481 120.300 -0.063 0.000 2.330 172 Y HA 0.234 4.784 4.550 0.000 0.000 0.341 172 Y C 1.172 177.177 175.900 0.174 0.000 1.278 172 Y CA 0.208 58.296 58.100 -0.020 0.000 1.453 172 Y CB 0.664 39.362 38.460 0.396 0.000 1.342 172 Y HN 0.606 nan 8.280 nan 0.000 0.590 173 N N 0.597 119.519 118.700 0.370 0.000 2.445 173 N HA 0.392 5.132 4.740 0.000 0.000 0.264 173 N C -1.160 174.661 175.510 0.518 0.000 1.227 173 N CA -0.489 52.843 53.050 0.470 0.000 0.963 173 N CB 0.633 39.389 38.487 0.450 0.000 1.188 173 N HN 0.472 nan 8.380 nan 0.000 0.491 174 F N -1.461 118.640 119.950 0.252 0.000 2.691 174 F HA 0.773 5.300 4.527 -0.000 0.000 0.334 174 F C -1.148 174.697 175.800 0.074 0.000 1.107 174 F CA -1.159 56.946 58.000 0.175 0.000 0.991 174 F CB 1.000 40.119 39.000 0.198 0.000 1.400 174 F HN 0.061 nan 8.300 nan 0.000 0.503 175 I N 0.873 121.557 120.570 0.190 0.000 2.769 175 I HA 0.214 4.384 4.170 0.000 0.000 0.298 175 I C -1.389 174.864 176.117 0.227 0.000 1.128 175 I CA -0.632 60.667 61.300 -0.002 0.000 1.031 175 I CB 1.760 39.631 38.000 -0.215 0.000 1.235 175 I HN 0.665 nan 8.210 nan 0.000 0.423 176 D N 4.218 124.760 120.400 0.238 0.000 2.374 176 D HA 0.146 4.786 4.640 0.000 0.000 0.240 176 D C 1.132 177.660 176.300 0.379 0.000 1.229 176 D CA 0.161 54.358 54.000 0.329 0.000 0.895 176 D CB 0.732 41.718 40.800 0.310 0.000 1.046 176 D HN 0.414 nan 8.370 nan 0.000 0.498 177 E N 2.313 122.714 120.200 0.335 0.000 2.267 177 E HA -0.226 4.124 4.350 0.000 0.000 0.197 177 E C 1.320 178.177 176.600 0.429 0.000 0.998 177 E CA 0.494 57.115 56.400 0.369 0.000 0.830 177 E CB 0.180 30.065 29.700 0.308 0.000 0.751 177 E HN 0.203 nan 8.360 nan 0.000 0.491 178 R N 0.475 121.184 120.500 0.348 0.000 2.357 178 R HA -0.037 4.303 4.340 0.000 0.000 0.202 178 R C 1.280 177.855 176.300 0.457 0.000 1.047 178 R CA 0.463 56.753 56.100 0.316 0.000 1.034 178 R CB 0.160 30.593 30.300 0.221 0.000 0.875 178 R HN 0.042 nan 8.270 nan 0.000 0.473 179 V N -1.853 118.323 119.914 0.436 0.000 3.431 179 V HA 0.203 4.323 4.120 0.000 0.000 0.255 179 V C -0.653 175.242 176.094 -0.332 0.000 1.403 179 V CA -0.085 62.295 62.300 0.133 0.000 1.101 179 V CB 0.246 32.108 31.823 0.066 0.000 0.891 179 V HN -0.051 nan 8.190 nan 0.000 0.446 180 Y N 1.969 122.281 120.300 0.020 0.000 2.464 180 Y HA 0.701 5.251 4.550 -0.000 0.000 0.326 180 Y C -0.447 175.499 175.900 0.077 0.000 0.969 180 Y CA -1.662 56.366 58.100 -0.120 0.000 1.270 180 Y CB 0.816 39.267 38.460 -0.014 0.000 1.103 180 Y HN 0.177 nan 8.280 nan 0.000 0.491 181 F N -1.142 118.885 119.950 0.129 0.000 2.640 181 F HA 0.546 5.073 4.527 -0.000 0.000 0.324 181 F C 0.657 176.504 175.800 0.078 0.000 1.077 181 F CA -1.939 56.123 58.000 0.104 0.000 0.965 181 F CB 1.254 40.298 39.000 0.074 0.000 1.351 181 F HN 0.017 nan 8.300 nan 0.000 0.487 182 K N 1.508 122.072 120.400 0.274 0.000 2.668 182 K HA 0.012 4.332 4.320 0.000 0.000 0.204 182 K C 0.536 177.229 176.600 0.155 0.000 1.016 182 K CA -0.158 56.225 56.287 0.160 0.000 1.131 182 K CB -0.174 32.404 32.500 0.130 0.000 0.891 182 K HN 0.677 nan 8.250 nan 0.000 0.499 183 R N 1.878 122.510 120.500 0.220 0.000 2.817 183 R HA -0.068 4.272 4.340 0.000 0.000 0.264 183 R C -0.624 175.725 176.300 0.082 0.000 1.009 183 R CA 0.553 56.767 56.100 0.191 0.000 1.133 183 R CB 0.087 30.536 30.300 0.249 0.000 1.013 183 R HN 0.029 nan 8.270 nan 0.000 0.453 184 D N 3.325 123.768 120.400 0.072 0.000 2.593 184 D HA 0.141 4.781 4.640 0.000 0.000 0.251 184 D C 0.021 176.346 176.300 0.041 0.000 1.140 184 D CA -0.791 53.237 54.000 0.047 0.000 0.855 184 D CB 1.352 42.181 40.800 0.048 0.000 1.267 184 D HN 0.371 nan 8.370 nan 0.000 0.532 185 M N 2.523 122.141 119.600 0.030 0.000 3.690 185 M HA 0.095 4.575 4.480 0.000 0.000 0.209 185 M C 1.407 177.734 176.300 0.045 0.000 1.403 185 M CA -0.239 55.083 55.300 0.036 0.000 1.621 185 M CB -0.695 31.925 32.600 0.034 0.000 1.056 185 M HN 0.488 nan 8.290 nan 0.000 0.593 186 T N 0.560 115.138 114.554 0.041 0.000 2.833 186 T HA -0.143 4.207 4.350 0.000 0.000 0.269 186 T C 1.591 176.317 174.700 0.043 0.000 1.054 186 T CA 1.801 63.924 62.100 0.039 0.000 1.135 186 T CB 0.229 69.117 68.868 0.033 0.000 0.869 186 T HN 0.620 nan 8.240 nan 0.000 0.466 187 Q N -0.246 119.578 119.800 0.041 0.000 2.230 187 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 187 Q C 2.142 178.169 176.000 0.046 0.000 0.963 187 Q CA 0.866 56.690 55.803 0.036 0.000 0.866 187 Q CB -0.134 28.621 28.738 0.028 0.000 0.931 187 Q HN 0.378 nan 8.270 nan 0.000 0.452 188 L N 0.954 122.217 121.223 0.068 0.000 2.179 188 L HA -0.095 4.245 4.340 0.000 0.000 0.208 188 L C 1.590 178.573 176.870 0.189 0.000 1.096 188 L CA 1.647 56.556 54.840 0.115 0.000 0.779 188 L CB -0.050 42.096 42.059 0.144 0.000 0.922 188 L HN -0.061 nan 8.230 nan 0.000 0.443 189 K N -0.599 119.887 120.400 0.143 0.000 2.103 189 K HA -0.190 4.130 4.320 0.000 0.000 0.207 189 K C 2.138 178.818 176.600 0.133 0.000 1.048 189 K CA 1.163 57.536 56.287 0.143 0.000 0.930 189 K CB -0.223 32.324 32.500 0.077 0.000 0.716 189 K HN 0.117 nan 8.250 nan 0.000 0.444 190 K N 1.464 121.915 120.400 0.084 0.000 2.026 190 K HA -0.175 4.145 4.320 0.000 0.000 0.208 190 K C 1.994 178.615 176.600 0.035 0.000 1.048 190 K CA 1.448 57.766 56.287 0.052 0.000 0.929 190 K CB -0.038 32.481 32.500 0.032 0.000 0.713 190 K HN 0.177 nan 8.250 nan 0.000 0.439 191 E N -0.984 119.223 120.200 0.012 0.000 2.333 191 E HA -0.171 4.179 4.350 0.000 0.000 0.198 191 E C 0.942 177.437 176.600 -0.176 0.000 1.007 191 E CA 0.978 57.326 56.400 -0.086 0.000 0.845 191 E CB 0.068 29.690 29.700 -0.130 0.000 0.766 191 E HN 0.278 nan 8.360 nan 0.000 0.507 192 Y N -1.300 119.005 120.300 0.010 0.000 2.458 192 Y HA 0.258 4.808 4.550 -0.000 0.000 0.256 192 Y C 1.352 177.263 175.900 0.019 0.000 1.159 192 Y CA 0.493 58.601 58.100 0.014 0.000 1.261 192 Y CB 1.355 39.822 38.460 0.011 0.000 1.119 192 Y HN 0.116 nan 8.280 nan 0.000 0.524 193 G N 1.355 110.230 108.800 0.125 0.000 2.137 193 G HA2 -0.303 3.657 3.960 0.000 0.000 0.237 193 G HA3 -0.303 3.657 3.960 0.000 0.000 0.237 193 G C -0.016 174.937 174.900 0.088 0.000 1.002 193 G CA 0.319 45.472 45.100 0.089 0.000 0.702 193 G HN 0.373 nan 8.290 nan 0.000 0.515 194 I N 0.329 120.957 120.570 0.097 0.000 2.562 194 I HA 0.645 4.815 4.170 0.000 0.000 0.301 194 I C 1.115 177.265 176.117 0.055 0.000 1.003 194 I CA -0.276 61.069 61.300 0.075 0.000 1.127 194 I CB 1.485 39.532 38.000 0.078 0.000 1.304 194 I HN 0.246 nan 8.210 nan 0.000 0.446 200 I N 3.287 123.886 120.570 0.047 0.000 2.389 200 I HA 0.316 4.486 4.170 0.000 0.000 0.288 200 I C -0.790 175.352 176.117 0.042 0.000 0.999 200 I CA -1.122 60.200 61.300 0.036 0.000 1.129 200 I CB 1.237 39.237 38.000 -0.001 0.000 1.288 200 I HN 0.256 nan 8.210 nan 0.000 0.444 201 L N 7.612 128.851 121.223 0.027 0.000 2.298 201 L HA 0.482 4.822 4.340 0.000 0.000 0.284 201 L C -0.372 176.449 176.870 -0.082 0.000 1.013 201 L CA -0.175 54.669 54.840 0.006 0.000 0.824 201 L CB 1.425 43.520 42.059 0.059 0.000 1.221 201 L HN 0.435 nan 8.230 nan 0.000 0.418 202 I N 3.355 123.897 120.570 -0.047 0.000 2.441 202 I HA 0.375 4.545 4.170 0.000 0.000 0.295 202 I C -1.212 174.901 176.117 -0.006 0.000 0.994 202 I CA -0.498 60.765 61.300 -0.060 0.000 1.144 202 I CB 1.641 39.604 38.000 -0.062 0.000 1.314 202 I HN 0.740 nan 8.210 nan 0.000 0.445 203 H N 6.980 125.976 119.070 -0.122 0.000 2.782 203 H HA 0.605 5.161 4.556 -0.000 0.000 0.347 203 H C -1.688 173.598 175.328 -0.071 0.000 1.038 203 H CA -0.504 55.477 56.048 -0.111 0.000 1.255 203 H CB 1.388 31.053 29.762 -0.162 0.000 1.623 203 H HN 0.437 nan 8.280 nan 0.000 0.525 204 I N 5.072 125.217 120.570 -0.710 0.000 2.436 204 I HA 0.507 4.677 4.170 0.000 0.000 0.289 204 I C -0.430 175.341 176.117 -0.577 0.000 1.010 204 I CA -0.464 60.538 61.300 -0.496 0.000 1.098 204 I CB 1.543 39.415 38.000 -0.215 0.000 1.266 204 I HN 0.776 nan 8.210 nan 0.000 0.434 205 S N 3.114 118.619 115.700 -0.324 0.000 2.661 205 S HA 0.331 4.801 4.470 0.000 0.000 0.268 205 S C -0.642 174.045 174.600 0.144 0.000 1.162 205 S CA -0.888 57.246 58.200 -0.110 0.000 0.817 205 S CB 1.392 64.533 63.200 -0.098 0.000 1.141 205 S HN 0.645 nan 8.310 nan 0.000 0.477 206 N N -0.250 118.542 118.700 0.154 0.000 2.320 206 N HA 0.262 5.002 4.740 0.000 0.000 0.237 206 N C -0.410 175.314 175.510 0.358 0.000 1.129 206 N CA -0.594 52.587 53.050 0.219 0.000 0.854 206 N CB -0.972 37.578 38.487 0.106 0.000 1.083 206 N HN 0.555 nan 8.380 nan 0.000 0.504 207 F N 0.057 120.072 119.950 0.108 0.000 2.925 207 F HA -0.315 4.212 4.527 -0.000 0.000 0.239 207 F C 0.534 176.394 175.800 0.100 0.000 1.009 207 F CA 0.526 58.607 58.000 0.136 0.000 0.847 207 F CB -1.523 37.601 39.000 0.206 0.000 0.719 207 F HN 0.250 nan 8.300 nan 0.000 0.826 208 R N -0.053 120.542 120.500 0.157 0.000 2.674 208 R HA 0.360 4.700 4.340 0.000 0.000 0.266 208 R C 1.449 177.785 176.300 0.061 0.000 1.016 208 R CA -0.957 55.207 56.100 0.106 0.000 1.062 208 R CB 0.947 31.295 30.300 0.080 0.000 1.142 208 R HN 0.162 nan 8.270 nan 0.000 0.517 209 K N 0.324 120.756 120.400 0.052 0.000 2.147 209 K HA -0.107 4.213 4.320 0.000 0.000 0.205 209 K C 1.727 178.338 176.600 0.017 0.000 1.049 209 K CA 1.131 57.437 56.287 0.031 0.000 0.936 209 K CB -0.043 32.476 32.500 0.032 0.000 0.722 209 K HN 0.271 nan 8.250 nan 0.000 0.446 210 V N 1.750 121.680 119.914 0.026 0.000 2.626 210 V HA -0.179 3.941 4.120 0.000 0.000 0.252 210 V C 1.855 177.958 176.094 0.015 0.000 1.067 210 V CA 1.416 63.731 62.300 0.024 0.000 1.081 210 V CB -0.446 31.399 31.823 0.036 0.000 0.686 210 V HN 0.196 nan 8.190 nan 0.000 0.468 211 K N -0.122 120.284 120.400 0.011 0.000 2.365 211 K HA 0.033 4.353 4.320 0.000 0.000 0.199 211 K C 0.653 177.223 176.600 -0.050 0.000 1.045 211 K CA 0.063 56.351 56.287 0.001 0.000 0.962 211 K CB -0.193 32.313 32.500 0.011 0.000 0.759 211 K HN 0.336 nan 8.250 nan 0.000 0.469 212 R N 0.216 120.681 120.500 -0.058 0.000 3.264 212 R HA -0.123 4.217 4.340 0.000 0.000 0.251 212 R C 0.908 177.109 176.300 -0.164 0.000 0.971 212 R CA 0.413 56.463 56.100 -0.083 0.000 0.658 212 R CB -2.990 27.273 30.300 -0.062 0.000 1.095 212 R HN 0.037 nan 8.270 nan 0.000 0.443 213 V N 0.133 119.913 119.914 -0.224 0.000 2.720 213 V HA -0.324 3.796 4.120 0.000 0.000 0.256 213 V C 2.310 178.243 176.094 -0.268 0.000 1.082 213 V CA 2.301 64.373 62.300 -0.380 0.000 1.101 213 V CB -0.226 31.267 31.823 -0.550 0.000 0.693 213 V HN 0.414 nan 8.190 nan 0.000 0.479 214 Q N 0.475 120.185 119.800 -0.151 0.000 2.096 214 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 214 Q C 1.896 177.840 176.000 -0.093 0.000 0.982 214 Q CA 1.961 57.709 55.803 -0.090 0.000 0.850 214 Q CB -0.540 28.169 28.738 -0.047 0.000 0.901 214 Q HN 0.563 nan 8.270 nan 0.000 0.422 215 D N -0.058 120.279 120.400 -0.104 0.000 2.178 215 D HA -0.093 4.547 4.640 0.000 0.000 0.201 215 D C 1.863 178.096 176.300 -0.112 0.000 0.980 215 D CA 0.894 54.842 54.000 -0.088 0.000 0.842 215 D CB -0.062 40.691 40.800 -0.078 0.000 0.948 215 D HN 0.110 nan 8.370 nan 0.000 0.472 216 V N 0.586 120.378 119.914 -0.203 0.000 2.515 216 V HA -0.166 3.954 4.120 0.000 0.000 0.250 216 V C 2.560 178.574 176.094 -0.133 0.000 1.058 216 V CA 0.860 63.014 62.300 -0.242 0.000 1.064 216 V CB -0.274 31.231 31.823 -0.530 0.000 0.675 216 V HN 0.063 nan 8.190 nan 0.000 0.461 217 V N -0.708 119.137 119.914 -0.116 0.000 2.302 217 V HA -0.182 3.938 4.120 0.000 0.000 0.243 217 V C 2.604 178.734 176.094 0.060 0.000 1.036 217 V CA 1.492 63.782 62.300 -0.015 0.000 1.020 217 V CB -0.593 31.212 31.823 -0.029 0.000 0.657 217 V HN 0.460 nan 8.190 nan 0.000 0.453 218 Q N 0.346 120.153 119.800 0.012 0.000 2.062 218 Q HA -0.254 4.086 4.340 0.000 0.000 0.209 218 Q C 2.428 178.440 176.000 0.020 0.000 0.996 218 Q CA 2.298 58.109 55.803 0.014 0.000 0.859 218 Q CB -0.946 27.788 28.738 -0.007 0.000 0.920 218 Q HN 0.639 nan 8.270 nan 0.000 0.415 219 A N 0.071 122.901 122.820 0.016 0.000 1.940 219 A HA -0.174 4.146 4.320 0.000 0.000 0.219 219 A C 1.975 179.592 177.584 0.056 0.000 1.176 219 A CA 1.345 53.393 52.037 0.018 0.000 0.631 219 A CB -0.859 18.145 19.000 0.007 0.000 0.814 219 A HN 0.386 nan 8.150 nan 0.000 0.446 220 F N 0.536 120.450 119.950 -0.060 0.000 2.206 220 F HA 0.049 4.576 4.527 0.000 0.000 0.298 220 F C 2.487 178.268 175.800 -0.032 0.000 1.090 220 F CA 0.985 58.955 58.000 -0.049 0.000 1.323 220 F CB -0.107 38.855 39.000 -0.063 0.000 1.028 220 F HN 0.263 nan 8.300 nan 0.000 0.492 221 A N 0.623 123.446 122.820 0.005 0.000 1.908 221 A HA -0.224 4.096 4.320 0.000 0.000 0.218 221 A C 2.170 179.675 177.584 -0.133 0.000 1.181 221 A CA 2.058 54.057 52.037 -0.063 0.000 0.627 221 A CB -0.553 18.457 19.000 0.016 0.000 0.818 221 A HN 0.477 nan 8.150 nan 0.000 0.445 222 K N -0.690 119.651 120.400 -0.099 0.000 2.005 222 K HA 0.105 4.425 4.320 0.000 0.000 0.206 222 K C 1.888 178.404 176.600 -0.140 0.000 1.044 222 K CA 0.973 57.202 56.287 -0.096 0.000 0.942 222 K CB -0.376 32.089 32.500 -0.058 0.000 0.727 222 K HN 0.358 nan 8.250 nan 0.000 0.439 223 I N 1.953 122.434 120.570 -0.148 0.000 2.502 223 I HA -0.211 3.959 4.170 0.000 0.000 0.258 223 I C 1.913 177.878 176.117 -0.254 0.000 1.172 223 I CA 1.252 62.459 61.300 -0.155 0.000 1.430 223 I CB -0.200 37.751 38.000 -0.080 0.000 1.086 223 I HN -0.015 nan 8.210 nan 0.000 0.440 224 V N 0.949 120.613 119.914 -0.417 0.000 2.649 224 V HA -0.193 3.927 4.120 0.000 0.000 0.248 224 V C 2.623 178.578 176.094 -0.231 0.000 1.054 224 V CA 1.998 64.028 62.300 -0.449 0.000 1.073 224 V CB -0.373 31.035 31.823 -0.691 0.000 0.699 224 V HN 0.682 nan 8.190 nan 0.000 0.463 225 T N -2.373 112.076 114.554 -0.176 0.000 2.833 225 T HA -0.188 4.162 4.350 0.000 0.000 0.269 225 T C 1.443 176.090 174.700 -0.088 0.000 1.054 225 T CA 1.873 63.907 62.100 -0.110 0.000 1.135 225 T CB -0.313 68.504 68.868 -0.085 0.000 0.869 225 T HN 0.647 nan 8.240 nan 0.000 0.466 226 E N -0.070 120.074 120.200 -0.092 0.000 2.498 226 E HA 0.346 4.696 4.350 0.000 0.000 0.203 226 E C -0.537 176.025 176.600 -0.063 0.000 1.013 226 E CA -0.124 56.235 56.400 -0.067 0.000 0.927 226 E CB 1.190 30.856 29.700 -0.057 0.000 1.012 226 E HN 0.319 nan 8.360 nan 0.000 0.482 227 V N 2.378 122.243 119.914 -0.082 0.000 2.891 227 V HA 0.042 4.162 4.120 0.000 0.000 0.304 227 V C -1.104 174.944 176.094 -0.076 0.000 1.171 227 V CA -1.179 61.082 62.300 -0.064 0.000 0.943 227 V CB 2.345 34.138 31.823 -0.050 0.000 1.037 227 V HN 0.137 nan 8.190 nan 0.000 0.427 228 D N 3.762 124.136 120.400 -0.042 0.000 2.339 228 D HA 0.644 5.284 4.640 0.000 0.000 0.241 228 D C -0.338 175.968 176.300 0.008 0.000 1.183 228 D CA -0.009 53.975 54.000 -0.026 0.000 0.859 228 D CB 1.896 42.691 40.800 -0.009 0.000 1.067 228 D HN 0.826 nan 8.370 nan 0.000 0.484 229 A N 1.404 124.246 122.820 0.037 0.000 2.604 229 A HA 0.699 5.019 4.320 0.000 0.000 0.295 229 A C -0.641 177.147 177.584 0.340 0.000 1.067 229 A CA -0.690 51.434 52.037 0.144 0.000 0.683 229 A CB 1.390 20.488 19.000 0.164 0.000 1.281 229 A HN 0.819 nan 8.150 nan 0.000 0.407 230 K N 0.132 120.706 120.400 0.289 0.000 2.156 230 K HA 0.829 5.149 4.320 0.000 0.000 0.250 230 K C -0.994 175.577 176.600 -0.048 0.000 0.955 230 K CA -0.475 55.965 56.287 0.255 0.000 0.855 230 K CB 1.419 33.975 32.500 0.094 0.000 1.101 230 K HN 1.719 nan 8.250 nan 0.000 0.434 231 L N 1.860 122.755 121.223 -0.547 0.000 2.287 231 L HA 0.520 4.860 4.340 0.000 0.000 0.287 231 L C -0.832 175.767 176.870 -0.452 0.000 1.022 231 L CA -0.843 53.497 54.840 -0.834 0.000 0.814 231 L CB 0.996 42.060 42.059 -1.657 0.000 1.217 231 L HN 0.661 nan 8.230 nan 0.000 0.420 232 L N 6.636 127.677 121.223 -0.304 0.000 2.261 232 L HA 0.339 4.679 4.340 0.000 0.000 0.289 232 L C -0.469 176.291 176.870 -0.183 0.000 1.059 232 L CA -0.169 54.536 54.840 -0.226 0.000 0.816 232 L CB 0.660 42.603 42.059 -0.194 0.000 1.191 232 L HN 0.530 nan 8.230 nan 0.000 0.431 233 L N 5.397 126.504 121.223 -0.193 0.000 2.314 233 L HA 0.328 4.668 4.340 0.000 0.000 0.275 233 L C -0.238 176.700 176.870 0.113 0.000 1.068 233 L CA -0.520 54.296 54.840 -0.040 0.000 0.894 233 L CB 1.147 43.096 42.059 -0.184 0.000 1.275 233 L HN 0.307 nan 8.230 nan 0.000 0.432 234 V N 2.663 122.628 119.914 0.086 0.000 2.583 234 V HA 0.790 4.910 4.120 0.000 0.000 0.287 234 V C 0.762 176.974 176.094 0.197 0.000 1.051 234 V CA 0.093 62.440 62.300 0.079 0.000 1.010 234 V CB 1.020 32.835 31.823 -0.012 0.000 0.988 234 V HN 0.968 nan 8.190 nan 0.000 0.478 235 G N 3.797 112.679 108.800 0.136 0.000 2.497 235 G HA2 0.242 4.202 3.960 0.000 0.000 0.686 235 G HA3 0.242 4.202 3.960 0.000 0.000 0.686 235 G C -1.496 173.342 174.900 -0.104 0.000 1.288 235 G CA -0.230 44.957 45.100 0.145 0.000 0.899 235 G HN 0.960 nan 8.290 nan 0.000 0.608 236 D N -0.949 119.385 120.400 -0.109 0.000 2.837 236 D HA 0.797 5.437 4.640 0.000 0.000 0.220 236 D C 0.293 176.561 176.300 -0.053 0.000 1.236 236 D CA 1.245 55.066 54.000 -0.298 0.000 0.838 236 D CB 1.505 42.099 40.800 -0.343 0.000 1.647 236 D HN 1.594 nan 8.370 nan 0.000 0.486 237 G N 1.708 110.523 108.800 0.025 0.000 2.489 237 G HA2 0.377 4.337 3.960 0.000 0.000 0.305 237 G HA3 0.377 4.337 3.960 0.000 0.000 0.305 237 G C -2.263 172.743 174.900 0.176 0.000 1.311 237 G CA -0.721 44.466 45.100 0.145 0.000 0.813 237 G HN 0.352 nan 8.290 nan 0.000 0.480 238 P HA -0.054 nan 4.420 nan 0.000 0.214 238 P C 1.175 178.591 177.300 0.192 0.000 1.163 238 P CA 1.091 64.271 63.100 0.134 0.000 0.889 238 P CB 0.266 32.024 31.700 0.097 0.000 0.790 239 E N -1.741 118.603 120.200 0.240 0.000 2.461 239 E HA -0.072 4.278 4.350 0.000 0.000 0.196 239 E C 1.361 178.174 176.600 0.356 0.000 1.129 239 E CA 0.091 56.637 56.400 0.243 0.000 0.902 239 E CB -0.868 28.947 29.700 0.192 0.000 0.963 239 E HN 0.340 nan 8.360 nan 0.000 0.503 240 F N 0.565 120.650 119.950 0.224 0.000 2.075 240 F HA -0.276 4.251 4.527 0.000 0.000 0.297 240 F C 2.204 178.074 175.800 0.118 0.000 1.113 240 F CA 1.450 59.553 58.000 0.172 0.000 1.218 240 F CB -0.228 38.727 39.000 -0.076 0.000 0.984 240 F HN 0.073 nan 8.300 nan 0.000 0.472 241 C N -0.001 119.443 119.300 0.240 0.000 2.413 241 C HA -0.193 4.267 4.460 0.000 0.000 0.276 241 C C 2.679 177.676 174.990 0.012 0.000 1.248 241 C CA 1.698 60.774 59.018 0.097 0.000 1.742 241 C CB -1.576 26.230 27.740 0.110 0.000 2.017 241 C HN 0.572 nan 8.230 nan 0.000 0.481 242 T N 1.628 116.215 114.554 0.055 0.000 2.684 242 T HA -0.116 4.234 4.350 0.000 0.000 0.267 242 T C 1.677 176.394 174.700 0.029 0.000 1.036 242 T CA 1.307 63.431 62.100 0.040 0.000 1.148 242 T CB -0.225 68.678 68.868 0.058 0.000 0.863 242 T HN 0.308 nan 8.240 nan 0.000 0.436 243 I N 0.852 121.453 120.570 0.052 0.000 2.315 243 I HA -0.031 4.139 4.170 0.000 0.000 0.248 243 I C 2.276 178.444 176.117 0.084 0.000 1.117 243 I CA 0.820 62.173 61.300 0.088 0.000 1.404 243 I CB -1.277 36.850 38.000 0.212 0.000 1.071 243 I HN 0.209 nan 8.210 nan 0.000 0.419 244 L N 0.813 121.962 121.223 -0.125 0.000 2.056 244 L HA -0.202 4.138 4.340 0.000 0.000 0.207 244 L C 2.497 179.295 176.870 -0.119 0.000 1.078 244 L CA 1.781 56.437 54.840 -0.307 0.000 0.749 244 L CB -0.828 40.893 42.059 -0.563 0.000 0.901 244 L HN 0.169 nan 8.230 nan 0.000 0.433 245 Q N -0.854 118.904 119.800 -0.069 0.000 2.119 245 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 245 Q C 2.059 178.052 176.000 -0.012 0.000 0.972 245 Q CA 1.858 57.639 55.803 -0.037 0.000 0.847 245 Q CB -0.470 28.257 28.738 -0.018 0.000 0.903 245 Q HN 0.502 nan 8.270 nan 0.000 0.433 246 L N -0.368 120.863 121.223 0.014 0.000 1.988 246 L HA -0.107 4.233 4.340 0.000 0.000 0.207 246 L C 2.280 179.178 176.870 0.047 0.000 1.071 246 L CA 1.952 56.810 54.840 0.030 0.000 0.744 246 L CB -0.893 41.188 42.059 0.037 0.000 0.893 246 L HN 0.299 nan 8.230 nan 0.000 0.433 247 V N -2.599 117.371 119.914 0.094 0.000 2.660 247 V HA -0.296 3.824 4.120 0.000 0.000 0.257 247 V C 2.495 178.624 176.094 0.057 0.000 1.088 247 V CA 2.114 64.489 62.300 0.124 0.000 1.106 247 V CB -1.160 30.816 31.823 0.255 0.000 0.686 247 V HN 0.521 nan 8.190 nan 0.000 0.481 248 K N 2.302 122.704 120.400 0.003 0.000 1.984 248 K HA -0.125 4.195 4.320 0.000 0.000 0.209 248 K C 1.540 178.040 176.600 -0.167 0.000 1.046 248 K CA 1.798 58.041 56.287 -0.072 0.000 0.934 248 K CB -0.218 32.239 32.500 -0.072 0.000 0.717 248 K HN 0.796 nan 8.250 nan 0.000 0.438 249 N N 0.307 118.941 118.700 -0.111 0.000 2.346 249 N HA 0.013 4.753 4.740 0.000 0.000 0.225 249 N C 0.256 175.756 175.510 -0.017 0.000 1.144 249 N CA 0.167 53.141 53.050 -0.126 0.000 0.837 249 N CB 0.663 39.133 38.487 -0.029 0.000 1.069 249 N HN 0.074 nan 8.380 nan 0.000 0.487 250 L N -1.037 120.178 121.223 -0.013 0.000 2.966 250 L HA 0.282 4.622 4.340 0.000 0.000 0.262 250 L C -0.354 176.652 176.870 0.226 0.000 1.165 250 L CA -0.208 54.717 54.840 0.142 0.000 0.978 250 L CB -0.555 41.561 42.059 0.095 0.000 1.337 250 L HN 0.229 nan 8.230 nan 0.000 0.563 251 H N -1.533 117.561 119.070 0.040 0.000 2.776 251 H HA -0.196 4.360 4.556 0.000 0.000 0.300 251 H C 0.885 176.244 175.328 0.053 0.000 1.161 251 H CA 1.292 57.364 56.048 0.039 0.000 1.147 251 H CB -1.981 27.795 29.762 0.023 0.000 1.366 251 H HN 0.358 nan 8.280 nan 0.000 0.397 252 I N -1.465 119.184 120.570 0.131 0.000 4.154 252 I HA 0.034 4.204 4.170 0.000 0.000 0.334 252 I C 2.167 178.378 176.117 0.157 0.000 1.371 252 I CA -0.136 61.258 61.300 0.156 0.000 1.110 252 I CB 0.196 38.317 38.000 0.201 0.000 1.085 252 I HN 0.162 nan 8.210 nan 0.000 0.398 253 E N 2.766 123.031 120.200 0.109 0.000 2.136 253 E HA -0.275 4.075 4.350 0.000 0.000 0.202 253 E C 0.719 177.395 176.600 0.127 0.000 1.019 253 E CA 2.216 58.680 56.400 0.107 0.000 0.819 253 E CB -0.012 29.709 29.700 0.035 0.000 0.739 253 E HN 0.682 nan 8.360 nan 0.000 0.458 254 D N -1.363 119.104 120.400 0.111 0.000 2.370 254 D HA 0.017 4.657 4.640 0.000 0.000 0.230 254 D C 0.894 177.268 176.300 0.125 0.000 1.143 254 D CA 0.023 54.087 54.000 0.107 0.000 0.834 254 D CB -0.146 40.706 40.800 0.087 0.000 0.944 254 D HN 0.016 nan 8.370 nan 0.000 0.504 255 R N -0.394 120.199 120.500 0.156 0.000 2.566 255 R HA 0.300 4.640 4.340 0.000 0.000 0.388 255 R C -0.917 175.465 176.300 0.136 0.000 0.989 255 R CA -0.157 56.058 56.100 0.191 0.000 1.164 255 R CB 1.684 32.157 30.300 0.288 0.000 1.459 255 R HN 0.021 nan 8.270 nan 0.000 0.553 256 V N 1.639 121.597 119.914 0.073 0.000 2.638 256 V HA 0.313 4.433 4.120 0.000 0.000 0.306 256 V C -1.010 175.081 176.094 -0.005 0.000 1.052 256 V CA -0.719 61.524 62.300 -0.095 0.000 0.885 256 V CB 2.445 34.215 31.823 -0.089 0.000 0.999 256 V HN 0.041 nan 8.190 nan 0.000 0.424 257 L N 5.701 126.866 121.223 -0.098 0.000 2.589 257 L HA 0.487 4.827 4.340 0.000 0.000 0.244 257 L C -0.191 176.728 176.870 0.083 0.000 1.159 257 L CA 0.043 54.912 54.840 0.050 0.000 1.074 257 L CB -0.196 41.870 42.059 0.012 0.000 1.391 257 L HN 0.425 nan 8.230 nan 0.000 0.423 258 F N 1.721 121.706 119.950 0.057 0.000 2.593 258 F HA -0.100 4.427 4.527 -0.000 0.000 0.393 258 F C 1.203 177.064 175.800 0.101 0.000 1.037 258 F CA 0.140 58.203 58.000 0.105 0.000 1.195 258 F CB 0.358 39.451 39.000 0.154 0.000 1.034 258 F HN 0.237 nan 8.300 nan 0.000 0.552 259 L N 3.316 124.658 121.223 0.198 0.000 2.693 259 L HA 0.338 4.678 4.340 0.000 0.000 0.235 259 L C 1.121 178.057 176.870 0.110 0.000 1.127 259 L CA 0.521 55.447 54.840 0.143 0.000 0.914 259 L CB -0.570 41.530 42.059 0.069 0.000 1.193 259 L HN 0.894 nan 8.230 nan 0.000 0.502 260 G N 0.924 109.800 108.800 0.127 0.000 2.804 260 G HA2 -0.320 3.640 3.960 0.000 0.000 0.230 260 G HA3 -0.320 3.640 3.960 0.000 0.000 0.230 260 G C -0.067 174.824 174.900 -0.014 0.000 1.386 260 G CA -0.058 45.045 45.100 0.004 0.000 0.875 260 G HN 0.482 nan 8.290 nan 0.000 0.557 261 K N 0.330 120.693 120.400 -0.061 0.000 2.349 261 K HA 0.548 4.868 4.320 0.000 0.000 0.289 261 K C 0.194 176.782 176.600 -0.020 0.000 1.064 261 K CA -0.357 55.911 56.287 -0.031 0.000 0.947 261 K CB 1.095 33.567 32.500 -0.047 0.000 1.007 261 K HN 0.496 nan 8.250 nan 0.000 0.478 262 Q N 2.591 122.388 119.800 -0.006 0.000 2.195 262 Q HA 0.149 4.489 4.340 0.000 0.000 0.250 262 Q C -0.423 175.569 176.000 -0.013 0.000 0.988 262 Q CA -0.472 55.328 55.803 -0.006 0.000 0.911 262 Q CB 1.814 30.554 28.738 0.002 0.000 1.258 262 Q HN 0.830 nan 8.270 nan 0.000 0.475 263 D N -0.536 119.854 120.400 -0.016 0.000 2.766 263 D HA 0.030 4.670 4.640 0.000 0.000 0.284 263 D C -0.429 175.859 176.300 -0.020 0.000 1.050 263 D CA 0.232 54.221 54.000 -0.018 0.000 0.945 263 D CB 0.463 41.249 40.800 -0.023 0.000 1.272 263 D HN 0.349 nan 8.370 nan 0.000 0.482 264 N N 0.572 119.253 118.700 -0.031 0.000 3.245 264 N HA 0.058 4.798 4.740 0.000 0.000 0.296 264 N C 0.463 175.930 175.510 -0.072 0.000 1.254 264 N CA 0.008 53.023 53.050 -0.059 0.000 1.190 264 N CB 1.209 39.661 38.487 -0.058 0.000 1.460 264 N HN -0.049 nan 8.380 nan 0.000 0.538 265 V N 0.525 120.405 119.914 -0.057 0.000 3.510 265 V HA 0.001 4.121 4.120 0.000 0.000 0.270 265 V C 1.853 177.888 176.094 -0.099 0.000 1.201 265 V CA 0.987 63.257 62.300 -0.051 0.000 1.166 265 V CB -0.656 31.161 31.823 -0.011 0.000 0.825 265 V HN 0.581 nan 8.190 nan 0.000 0.484 266 A N 0.164 122.844 122.820 -0.233 0.000 1.908 266 A HA -0.232 4.088 4.320 0.000 0.000 0.218 266 A C 2.063 179.473 177.584 -0.290 0.000 1.181 266 A CA 2.062 53.833 52.037 -0.443 0.000 0.627 266 A CB -0.367 18.154 19.000 -0.799 0.000 0.818 266 A HN 0.691 nan 8.150 nan 0.000 0.445 267 E N -0.143 119.932 120.200 -0.208 0.000 2.107 267 E HA -0.103 4.247 4.350 0.000 0.000 0.191 267 E C 2.007 178.553 176.600 -0.091 0.000 0.982 267 E CA 0.987 57.306 56.400 -0.136 0.000 0.809 267 E CB -0.326 29.329 29.700 -0.075 0.000 0.756 267 E HN 0.661 nan 8.360 nan 0.000 0.459 268 L N 0.766 121.936 121.223 -0.089 0.000 2.027 268 L HA -0.170 4.170 4.340 0.000 0.000 0.206 268 L C 2.598 179.419 176.870 -0.083 0.000 1.074 268 L CA 0.902 55.681 54.840 -0.102 0.000 0.745 268 L CB -0.456 41.535 42.059 -0.115 0.000 0.898 268 L HN 0.116 nan 8.230 nan 0.000 0.433 269 L N -0.274 120.912 121.223 -0.062 0.000 2.046 269 L HA -0.211 4.129 4.340 0.000 0.000 0.208 269 L C 2.935 179.790 176.870 -0.025 0.000 1.077 269 L CA 1.091 55.914 54.840 -0.028 0.000 0.747 269 L CB -0.790 41.280 42.059 0.018 0.000 0.896 269 L HN 0.256 nan 8.230 nan 0.000 0.432 270 A N 1.117 123.905 122.820 -0.053 0.000 1.892 270 A HA -0.257 4.063 4.320 0.000 0.000 0.218 270 A C 2.063 179.641 177.584 -0.011 0.000 1.188 270 A CA 2.277 54.288 52.037 -0.043 0.000 0.631 270 A CB -0.657 18.289 19.000 -0.090 0.000 0.822 270 A HN 0.604 nan 8.150 nan 0.000 0.447 271 M N -1.228 118.359 119.600 -0.021 0.000 2.652 271 M HA 0.367 4.847 4.480 0.000 0.000 0.226 271 M C -0.191 176.103 176.300 -0.011 0.000 1.244 271 M CA 0.076 55.371 55.300 -0.008 0.000 0.986 271 M CB 0.013 32.607 32.600 -0.010 0.000 1.666 271 M HN 0.068 nan 8.290 nan 0.000 0.460 272 S N 0.079 115.780 115.700 0.001 0.000 2.704 272 S HA 0.440 4.910 4.470 0.000 0.000 0.305 272 S C 0.081 174.718 174.600 0.062 0.000 1.107 272 S CA -0.835 57.372 58.200 0.012 0.000 0.993 272 S CB 1.818 65.016 63.200 -0.004 0.000 1.110 272 S HN 0.418 nan 8.310 nan 0.000 0.534 273 D N -0.309 120.145 120.400 0.089 0.000 2.531 273 D HA 0.232 4.872 4.640 0.000 0.000 0.263 273 D C -0.520 175.920 176.300 0.233 0.000 1.057 273 D CA 0.288 54.407 54.000 0.199 0.000 0.909 273 D CB 0.564 41.450 40.800 0.144 0.000 1.236 273 D HN 0.175 nan 8.370 nan 0.000 0.494 274 L N 0.993 122.296 121.223 0.134 0.000 2.455 274 L HA 0.434 4.774 4.340 0.000 0.000 0.264 274 L C -1.521 175.381 176.870 0.052 0.000 0.968 274 L CA -0.348 54.552 54.840 0.100 0.000 0.827 274 L CB 2.533 44.668 42.059 0.126 0.000 1.317 274 L HN -0.232 nan 8.230 nan 0.000 0.407 275 M N 5.143 124.761 119.600 0.031 0.000 2.336 275 M HA 0.519 4.999 4.480 0.000 0.000 0.342 275 M C -1.562 174.755 176.300 0.027 0.000 1.128 275 M CA -0.603 54.707 55.300 0.017 0.000 1.016 275 M CB 1.519 34.115 32.600 -0.007 0.000 1.665 275 M HN 0.560 nan 8.290 nan 0.000 0.445 276 L N 4.706 125.958 121.223 0.047 0.000 2.346 276 L HA 0.618 4.958 4.340 0.000 0.000 0.276 276 L C -1.263 175.672 176.870 0.107 0.000 1.006 276 L CA -0.929 53.937 54.840 0.043 0.000 0.817 276 L CB 2.157 44.212 42.059 -0.007 0.000 1.272 276 L HN 0.534 nan 8.230 nan 0.000 0.421 277 L N 5.183 126.435 121.223 0.049 0.000 2.617 277 L HA 0.386 4.726 4.340 0.000 0.000 0.259 277 L C -0.941 175.934 176.870 0.008 0.000 0.995 277 L CA 0.171 55.048 54.840 0.062 0.000 0.899 277 L CB 1.264 43.341 42.059 0.030 0.000 1.181 277 L HN 0.472 nan 8.230 nan 0.000 0.437 278 L N 3.127 124.335 121.223 -0.025 0.000 3.096 278 L HA 0.427 4.767 4.340 0.000 0.000 0.272 278 L C 0.458 177.312 176.870 -0.027 0.000 1.311 278 L CA -0.352 54.467 54.840 -0.034 0.000 0.943 278 L CB 0.362 42.383 42.059 -0.064 0.000 1.348 278 L HN 0.536 nan 8.230 nan 0.000 0.562 279 S N -1.719 113.980 115.700 -0.001 0.000 2.617 279 S HA 0.253 4.723 4.470 0.000 0.000 0.269 279 S C 0.898 175.506 174.600 0.014 0.000 1.292 279 S CA -0.755 57.449 58.200 0.007 0.000 1.010 279 S CB 1.593 64.808 63.200 0.026 0.000 0.944 279 S HN 0.366 nan 8.310 nan 0.000 0.536 280 E N 0.845 121.054 120.200 0.016 0.000 2.268 280 E HA -0.016 4.334 4.350 0.000 0.000 0.195 280 E C -0.028 176.592 176.600 0.033 0.000 0.995 280 E CA 0.767 57.180 56.400 0.022 0.000 0.836 280 E CB 0.004 29.716 29.700 0.021 0.000 0.763 280 E HN 0.510 nan 8.360 nan 0.000 0.491 281 K N 0.223 120.648 120.400 0.040 0.000 2.568 281 K HA 0.451 4.771 4.320 0.000 0.000 0.273 281 K C -1.162 175.477 176.600 0.064 0.000 0.951 281 K CA -0.671 55.648 56.287 0.052 0.000 0.854 281 K CB 2.565 35.096 32.500 0.053 0.000 1.424 281 K HN -0.120 nan 8.250 nan 0.000 0.427 282 E N -0.332 119.915 120.200 0.079 0.000 2.401 282 E HA 0.216 4.566 4.350 0.000 0.000 0.283 282 E C -1.126 175.551 176.600 0.129 0.000 1.053 282 E CA -0.268 56.191 56.400 0.098 0.000 0.842 282 E CB 1.325 31.073 29.700 0.081 0.000 1.222 282 E HN 0.408 nan 8.360 nan 0.000 0.429 283 S N 2.848 118.647 115.700 0.165 0.000 2.502 283 S HA 0.307 4.777 4.470 0.000 0.000 0.215 283 S C 0.696 175.493 174.600 0.329 0.000 1.009 283 S CA 0.028 58.338 58.200 0.183 0.000 0.908 283 S CB 0.184 63.466 63.200 0.137 0.000 0.801 283 S HN 0.507 nan 8.310 nan 0.000 0.505 284 F N 0.659 120.646 119.950 0.062 0.000 2.083 284 F HA 0.441 4.968 4.527 0.000 0.000 0.259 284 F C 0.720 176.511 175.800 -0.014 0.000 0.953 284 F CA -0.208 57.818 58.000 0.043 0.000 1.156 284 F CB 0.405 39.437 39.000 0.053 0.000 1.297 284 F HN 0.254 nan 8.300 nan 0.000 0.733 285 G N 0.242 108.865 108.800 -0.294 0.000 2.533 285 G HA2 0.449 4.409 3.960 0.000 0.000 0.304 285 G HA3 0.449 4.409 3.960 0.000 0.000 0.304 285 G C -0.314 174.358 174.900 -0.380 0.000 1.263 285 G CA -0.563 44.491 45.100 -0.078 0.000 0.964 285 G HN 0.105 nan 8.290 nan 0.000 0.479 286 L N 1.617 122.686 121.223 -0.256 0.000 2.131 286 L HA -0.046 4.294 4.340 0.000 0.000 0.210 286 L C 3.085 179.775 176.870 -0.299 0.000 1.092 286 L CA 1.452 56.084 54.840 -0.348 0.000 0.759 286 L CB -1.050 40.874 42.059 -0.225 0.000 0.903 286 L HN 0.533 nan 8.230 nan 0.000 0.435 287 V N -1.296 118.498 119.914 -0.201 0.000 2.660 287 V HA -0.272 3.848 4.120 0.000 0.000 0.257 287 V C 2.224 178.197 176.094 -0.201 0.000 1.088 287 V CA 1.638 63.835 62.300 -0.171 0.000 1.106 287 V CB -0.501 31.245 31.823 -0.128 0.000 0.686 287 V HN 0.474 nan 8.190 nan 0.000 0.481 288 L N -1.167 119.903 121.223 -0.254 0.000 2.046 288 L HA -0.137 4.203 4.340 0.000 0.000 0.208 288 L C 2.607 179.319 176.870 -0.264 0.000 1.077 288 L CA 1.704 56.400 54.840 -0.240 0.000 0.747 288 L CB -0.521 41.367 42.059 -0.286 0.000 0.896 288 L HN 0.355 nan 8.230 nan 0.000 0.432 289 L N -0.163 120.834 121.223 -0.378 0.000 1.994 289 L HA -0.226 4.114 4.340 0.000 0.000 0.208 289 L C 2.510 179.208 176.870 -0.286 0.000 1.071 289 L CA 1.733 56.365 54.840 -0.347 0.000 0.745 289 L CB -0.671 41.133 42.059 -0.424 0.000 0.892 289 L HN 0.217 nan 8.230 nan 0.000 0.431 290 E N -0.589 119.390 120.200 -0.367 0.000 2.048 290 E HA -0.347 4.003 4.350 0.000 0.000 0.202 290 E C 2.189 178.714 176.600 -0.125 0.000 1.021 290 E CA 1.446 57.570 56.400 -0.459 0.000 0.825 290 E CB -0.483 28.989 29.700 -0.380 0.000 0.756 290 E HN 0.552 nan 8.360 nan 0.000 0.454 291 A N 1.502 124.271 122.820 -0.085 0.000 1.869 291 A HA -0.279 4.041 4.320 0.000 0.000 0.218 291 A C 2.282 179.855 177.584 -0.018 0.000 1.203 291 A CA 2.190 54.210 52.037 -0.028 0.000 0.638 291 A CB -0.715 18.254 19.000 -0.052 0.000 0.831 291 A HN 0.163 nan 8.150 nan 0.000 0.450 292 M N -0.836 118.734 119.600 -0.051 0.000 2.065 292 M HA -0.199 4.281 4.480 0.000 0.000 0.259 292 M C 2.541 178.851 176.300 0.017 0.000 1.071 292 M CA 1.617 56.903 55.300 -0.024 0.000 1.109 292 M CB -0.628 31.952 32.600 -0.034 0.000 1.313 292 M HN 0.500 nan 8.290 nan 0.000 0.408 293 A N -0.695 122.132 122.820 0.011 0.000 2.067 293 A HA -0.245 4.075 4.320 0.000 0.000 0.224 293 A C 1.930 179.585 177.584 0.119 0.000 1.172 293 A CA 1.849 53.930 52.037 0.073 0.000 0.662 293 A CB -1.259 17.765 19.000 0.041 0.000 0.814 293 A HN 0.683 nan 8.150 nan 0.000 0.468 294 C N -1.116 118.243 119.300 0.099 0.000 2.614 294 C HA 0.500 4.960 4.460 0.000 0.000 0.299 294 C C 1.821 176.856 174.990 0.076 0.000 1.293 294 C CA 0.025 59.104 59.018 0.101 0.000 1.713 294 C CB -1.365 26.423 27.740 0.081 0.000 1.890 294 C HN 1.173 nan 8.230 nan 0.000 0.602 295 G N 0.871 109.709 108.800 0.064 0.000 2.143 295 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 295 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 295 G C -0.015 174.897 174.900 0.019 0.000 0.991 295 G CA 0.418 45.545 45.100 0.045 0.000 0.689 295 G HN 0.452 nan 8.290 nan 0.000 0.522 296 V N 2.752 122.672 119.914 0.011 0.000 2.333 296 V HA 0.434 4.554 4.120 0.000 0.000 0.274 296 V C -1.172 174.894 176.094 -0.046 0.000 1.028 296 V CA -1.596 60.701 62.300 -0.006 0.000 0.851 296 V CB 1.493 33.325 31.823 0.015 0.000 1.000 296 V HN 0.253 nan 8.190 nan 0.000 0.456 297 P HA 0.180 nan 4.420 nan 0.000 0.269 297 P C -0.641 176.628 177.300 -0.051 0.000 1.209 297 P CA -0.098 62.935 63.100 -0.111 0.000 0.776 297 P CB 0.923 32.506 31.700 -0.196 0.000 0.876 298 C N 2.986 122.256 119.300 -0.051 0.000 2.614 298 C HA 0.595 5.055 4.460 0.000 0.000 0.320 298 C C 0.576 175.569 174.990 0.005 0.000 1.200 298 C CA -0.539 58.466 59.018 -0.022 0.000 1.700 298 C CB 0.966 28.679 27.740 -0.046 0.000 2.275 298 C HN 0.466 nan 8.230 nan 0.000 0.492 299 I N 2.365 122.951 120.570 0.026 0.000 2.537 299 I HA 0.446 4.616 4.170 0.000 0.000 0.276 299 I C 0.511 176.634 176.117 0.009 0.000 1.063 299 I CA 0.335 61.660 61.300 0.042 0.000 1.144 299 I CB 0.721 38.755 38.000 0.056 0.000 1.252 299 I HN 0.858 nan 8.210 nan 0.000 0.480 300 G N 2.932 111.729 108.800 -0.006 0.000 2.432 300 G HA2 0.558 4.518 3.960 0.000 0.000 0.331 300 G HA3 0.558 4.518 3.960 0.000 0.000 0.331 300 G C 0.007 174.907 174.900 0.001 0.000 1.170 300 G CA -0.427 44.670 45.100 -0.005 0.000 0.943 300 G HN 0.447 nan 8.290 nan 0.000 0.483 301 T N -1.236 113.322 114.554 0.006 0.000 2.932 301 T HA 0.133 4.483 4.350 0.000 0.000 0.312 301 T C 0.741 175.457 174.700 0.027 0.000 1.071 301 T CA -0.413 61.696 62.100 0.014 0.000 1.128 301 T CB 1.046 69.921 68.868 0.012 0.000 0.984 301 T HN 0.572 nan 8.240 nan 0.000 0.549 302 R N 1.785 122.307 120.500 0.036 0.000 3.268 302 R HA 0.395 4.735 4.340 0.000 0.000 0.217 302 R C -1.247 175.083 176.300 0.050 0.000 1.568 302 R CA -0.255 55.875 56.100 0.049 0.000 1.322 302 R CB -0.700 29.635 30.300 0.059 0.000 1.280 302 R HN 0.551 nan 8.270 nan 0.000 0.667 303 V N 2.276 122.222 119.914 0.053 0.000 2.588 303 V HA 0.338 4.458 4.120 0.000 0.000 0.304 303 V C 0.706 176.845 176.094 0.076 0.000 1.042 303 V CA -1.059 61.276 62.300 0.058 0.000 0.877 303 V CB 1.851 33.705 31.823 0.051 0.000 0.996 303 V HN 0.777 nan 8.190 nan 0.000 0.425 304 G N 2.749 111.597 108.800 0.079 0.000 2.641 304 G HA2 0.292 4.252 3.960 0.000 0.000 0.293 304 G HA3 0.292 4.252 3.960 0.000 0.000 0.293 304 G C 1.185 176.162 174.900 0.128 0.000 0.541 304 G CA 1.123 46.282 45.100 0.097 0.000 1.196 304 G HN 1.995 nan 8.290 nan 0.000 0.237 305 G N 1.683 110.581 108.800 0.163 0.000 2.284 305 G HA2 -0.255 3.705 3.960 0.000 0.000 0.201 305 G HA3 -0.255 3.705 3.960 0.000 0.000 0.201 305 G C 1.121 176.156 174.900 0.225 0.000 0.998 305 G CA 0.299 45.538 45.100 0.232 0.000 0.651 305 G HN 0.512 nan 8.290 nan 0.000 0.489 306 I N 1.451 122.102 120.570 0.134 0.000 2.429 306 I HA 0.058 4.228 4.170 0.000 0.000 0.247 306 I C -0.233 175.933 176.117 0.082 0.000 1.099 306 I CA 1.006 62.350 61.300 0.072 0.000 1.422 306 I CB -1.666 36.359 38.000 0.041 0.000 1.112 306 I HN 0.008 nan 8.210 nan 0.000 0.430 307 P HA -0.159 nan 4.420 nan 0.000 0.222 307 P C 1.026 178.398 177.300 0.120 0.000 1.142 307 P CA 1.332 64.490 63.100 0.096 0.000 0.788 307 P CB -0.072 31.685 31.700 0.095 0.000 0.767 308 E N -1.206 119.100 120.200 0.178 0.000 2.478 308 E HA -0.017 4.333 4.350 0.000 0.000 0.194 308 E C 1.488 178.213 176.600 0.209 0.000 1.045 308 E CA 0.594 57.126 56.400 0.220 0.000 0.868 308 E CB -0.002 29.924 29.700 0.375 0.000 0.885 308 E HN 0.281 nan 8.360 nan 0.000 0.505 309 V N -2.396 117.616 119.914 0.163 0.000 3.359 309 V HA 0.266 4.386 4.120 0.000 0.000 0.245 309 V C 0.857 176.998 176.094 0.079 0.000 1.247 309 V CA -0.107 62.287 62.300 0.156 0.000 1.145 309 V CB 0.276 32.044 31.823 -0.092 0.000 0.906 309 V HN -0.023 nan 8.190 nan 0.000 0.464 310 I N 3.513 124.101 120.570 0.030 0.000 2.312 310 I HA 0.367 4.537 4.170 0.000 0.000 0.290 310 I C -0.388 175.735 176.117 0.010 0.000 1.008 310 I CA -0.265 61.031 61.300 -0.007 0.000 1.226 310 I CB 1.548 39.526 38.000 -0.038 0.000 1.371 310 I HN 0.480 nan 8.210 nan 0.000 0.468 311 Q N 6.174 125.973 119.800 -0.002 0.000 2.400 311 Q HA 0.297 4.637 4.340 0.000 0.000 0.255 311 Q C -0.249 175.764 176.000 0.021 0.000 1.008 311 Q CA -0.727 55.089 55.803 0.023 0.000 0.841 311 Q CB 1.059 29.805 28.738 0.013 0.000 1.220 311 Q HN 0.628 nan 8.270 nan 0.000 0.474 312 H N 2.402 121.436 119.070 -0.060 0.000 3.192 312 H HA 0.014 4.570 4.556 -0.000 0.000 0.295 312 H C 1.284 176.522 175.328 -0.149 0.000 0.943 312 H CA 1.593 57.590 56.048 -0.087 0.000 1.416 312 H CB 0.172 29.943 29.762 0.016 0.000 1.434 312 H HN 1.072 nan 8.280 nan 0.000 0.565 313 G N 3.886 112.666 108.800 -0.034 0.000 2.253 313 G HA2 -0.359 3.601 3.960 0.000 0.000 0.251 313 G HA3 -0.359 3.601 3.960 0.000 0.000 0.251 313 G C 0.992 175.821 174.900 -0.118 0.000 0.998 313 G CA 0.641 45.716 45.100 -0.041 0.000 0.621 313 G HN 0.656 nan 8.290 nan 0.000 0.524 314 D N -0.111 120.227 120.400 -0.104 0.000 2.490 314 D HA 0.128 4.768 4.640 0.000 0.000 0.244 314 D C 2.418 178.647 176.300 -0.117 0.000 0.979 314 D CA 2.274 56.226 54.000 -0.080 0.000 0.924 314 D CB 0.033 40.809 40.800 -0.039 0.000 1.075 314 D HN 0.623 nan 8.370 nan 0.000 0.488 315 T N -2.991 111.478 114.554 -0.142 0.000 3.111 315 T HA 0.610 4.960 4.350 0.000 0.000 0.284 315 T C 0.690 175.273 174.700 -0.195 0.000 0.983 315 T CA 0.155 62.177 62.100 -0.131 0.000 0.900 315 T CB 1.281 70.113 68.868 -0.060 0.000 1.132 315 T HN 0.215 nan 8.240 nan 0.000 0.531 316 G N 0.058 108.650 108.800 -0.346 0.000 2.333 316 G HA2 0.458 4.418 3.960 0.000 0.000 0.288 316 G HA3 0.458 4.418 3.960 0.000 0.000 0.288 316 G C -2.399 172.081 174.900 -0.700 0.000 1.286 316 G CA -1.001 43.851 45.100 -0.413 0.000 0.865 316 G HN 0.195 nan 8.290 nan 0.000 0.506 317 Y N -0.964 119.194 120.300 -0.237 0.000 2.553 317 Y HA 0.784 5.334 4.550 -0.000 0.000 0.347 317 Y C 0.404 176.078 175.900 -0.377 0.000 1.019 317 Y CA -0.930 56.843 58.100 -0.545 0.000 1.032 317 Y CB 2.287 40.475 38.460 -0.453 0.000 1.284 317 Y HN 0.498 nan 8.280 nan 0.000 0.466 318 L N 1.832 122.896 121.223 -0.265 0.000 2.260 318 L HA 0.894 5.234 4.340 0.000 0.000 0.265 318 L C -0.821 176.054 176.870 0.009 0.000 1.015 318 L CA -1.007 53.805 54.840 -0.046 0.000 0.826 318 L CB 2.218 44.298 42.059 0.035 0.000 1.373 318 L HN 0.923 nan 8.230 nan 0.000 0.450 319 C N -2.017 117.303 119.300 0.035 0.000 3.068 319 C HA 0.356 4.816 4.460 0.000 0.000 0.344 319 C C -0.751 174.258 174.990 0.032 0.000 1.223 319 C CA -1.182 57.861 59.018 0.042 0.000 1.153 319 C CB 0.829 28.581 27.740 0.020 0.000 1.396 319 C HN 0.765 nan 8.230 nan 0.000 0.485 320 E N 1.070 121.289 120.200 0.031 0.000 2.418 320 E HA 0.390 4.740 4.350 0.000 0.000 0.261 320 E C 0.650 177.258 176.600 0.013 0.000 1.070 320 E CA -0.038 56.376 56.400 0.024 0.000 0.931 320 E CB 0.613 30.326 29.700 0.023 0.000 0.954 320 E HN 1.418 nan 8.360 nan 0.000 0.439 321 V N 0.149 120.070 119.914 0.012 0.000 2.715 321 V HA 0.512 4.632 4.120 0.000 0.000 0.299 321 V C 1.277 177.371 176.094 -0.000 0.000 1.054 321 V CA 0.299 62.602 62.300 0.004 0.000 1.077 321 V CB 0.510 32.337 31.823 0.007 0.000 0.972 321 V HN 0.844 nan 8.190 nan 0.000 0.484 322 G N 2.501 111.296 108.800 -0.009 0.000 2.199 322 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 322 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 322 G C 0.384 175.278 174.900 -0.010 0.000 0.982 322 G CA 0.312 45.406 45.100 -0.010 0.000 0.632 322 G HN 0.992 nan 8.290 nan 0.000 0.529 323 D N 2.092 122.488 120.400 -0.008 0.000 2.885 323 D HA 0.226 4.866 4.640 0.000 0.000 0.234 323 D C 2.252 178.543 176.300 -0.014 0.000 1.129 323 D CA 0.924 54.920 54.000 -0.008 0.000 0.991 323 D CB -0.331 40.468 40.800 -0.002 0.000 1.137 323 D HN 0.511 nan 8.370 nan 0.000 0.459 324 T N -2.186 112.358 114.554 -0.017 0.000 2.653 324 T HA -0.295 4.055 4.350 0.000 0.000 0.268 324 T C 1.956 176.645 174.700 -0.020 0.000 1.035 324 T CA 2.260 64.348 62.100 -0.020 0.000 1.154 324 T CB -0.732 68.126 68.868 -0.017 0.000 0.862 324 T HN 0.300 nan 8.240 nan 0.000 0.441 325 T N 0.196 114.739 114.554 -0.019 0.000 2.652 325 T HA 0.027 4.377 4.350 0.000 0.000 0.267 325 T C 2.363 177.047 174.700 -0.026 0.000 1.039 325 T CA 1.394 63.481 62.100 -0.022 0.000 1.153 325 T CB -1.553 67.304 68.868 -0.018 0.000 0.863 325 T HN 0.536 nan 8.240 nan 0.000 0.428 326 G N 1.067 109.854 108.800 -0.022 0.000 2.442 326 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 326 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 326 G C 1.674 176.550 174.900 -0.041 0.000 1.141 326 G CA 1.044 46.129 45.100 -0.026 0.000 0.763 326 G HN 0.503 nan 8.290 nan 0.000 0.554 327 V N 1.518 121.411 119.914 -0.034 0.000 2.307 327 V HA -0.117 4.003 4.120 0.000 0.000 0.245 327 V C 3.323 179.390 176.094 -0.045 0.000 1.045 327 V CA 1.979 64.255 62.300 -0.039 0.000 1.024 327 V CB -1.034 30.774 31.823 -0.026 0.000 0.651 327 V HN 0.476 nan 8.190 nan 0.000 0.449 328 A N 0.274 123.073 122.820 -0.036 0.000 1.883 328 A HA -0.285 4.035 4.320 0.000 0.000 0.217 328 A C 2.008 179.560 177.584 -0.053 0.000 1.186 328 A CA 2.184 54.199 52.037 -0.038 0.000 0.624 328 A CB -0.747 18.229 19.000 -0.040 0.000 0.822 328 A HN 0.571 nan 8.150 nan 0.000 0.444 329 D N -0.918 119.447 120.400 -0.058 0.000 2.104 329 D HA -0.192 4.448 4.640 0.000 0.000 0.194 329 D C 2.058 178.298 176.300 -0.101 0.000 0.994 329 D CA 1.900 55.860 54.000 -0.067 0.000 0.830 329 D CB -0.488 40.278 40.800 -0.057 0.000 0.959 329 D HN 0.563 nan 8.370 nan 0.000 0.452 330 Q N 0.824 120.541 119.800 -0.139 0.000 2.124 330 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 330 Q C 1.822 177.682 176.000 -0.233 0.000 0.977 330 Q CA 1.779 57.422 55.803 -0.267 0.000 0.850 330 Q CB -0.313 28.229 28.738 -0.327 0.000 0.901 330 Q HN 0.228 nan 8.270 nan 0.000 0.429 331 A N 0.331 123.083 122.820 -0.114 0.000 1.840 331 A HA -0.104 4.216 4.320 0.000 0.000 0.214 331 A C 2.002 179.574 177.584 -0.019 0.000 1.198 331 A CA 1.514 53.528 52.037 -0.037 0.000 0.608 331 A CB -1.002 17.998 19.000 0.001 0.000 0.839 331 A HN 0.570 nan 8.150 nan 0.000 0.443 332 I N -1.415 119.134 120.570 -0.034 0.000 2.185 332 I HA -0.331 3.839 4.170 0.000 0.000 0.246 332 I C 2.244 178.348 176.117 -0.021 0.000 1.088 332 I CA 2.475 63.758 61.300 -0.029 0.000 1.347 332 I CB -0.936 37.038 38.000 -0.044 0.000 1.041 332 I HN 0.419 nan 8.210 nan 0.000 0.415 333 Q N 1.268 121.044 119.800 -0.040 0.000 2.020 333 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 333 Q C 2.287 178.293 176.000 0.010 0.000 0.982 333 Q CA 2.340 58.125 55.803 -0.030 0.000 0.838 333 Q CB -0.527 28.172 28.738 -0.066 0.000 0.899 333 Q HN 0.620 nan 8.270 nan 0.000 0.423 334 L N 0.663 121.898 121.223 0.020 0.000 2.201 334 L HA -0.044 4.296 4.340 0.000 0.000 0.212 334 L C 2.216 179.188 176.870 0.171 0.000 1.105 334 L CA 1.173 56.087 54.840 0.123 0.000 0.775 334 L CB -0.425 41.743 42.059 0.181 0.000 0.913 334 L HN 0.225 nan 8.230 nan 0.000 0.440 335 L N -0.549 120.737 121.223 0.105 0.000 2.156 335 L HA -0.168 4.172 4.340 0.000 0.000 0.208 335 L C 2.516 179.389 176.870 0.005 0.000 1.095 335 L CA 1.466 56.346 54.840 0.066 0.000 0.770 335 L CB -0.529 41.553 42.059 0.039 0.000 0.914 335 L HN 0.390 nan 8.230 nan 0.000 0.439 336 K N -1.177 119.232 120.400 0.015 0.000 2.078 336 K HA -0.023 4.297 4.320 0.000 0.000 0.203 336 K C 0.713 177.323 176.600 0.017 0.000 1.043 336 K CA 0.099 56.387 56.287 0.002 0.000 0.960 336 K CB -0.467 32.033 32.500 0.000 0.000 0.761 336 K HN -0.010 nan 8.250 nan 0.000 0.448 337 D N 2.672 123.096 120.400 0.040 0.000 2.451 337 D HA -0.091 4.549 4.640 0.000 0.000 0.254 337 D C 0.276 176.622 176.300 0.075 0.000 1.204 337 D CA 0.497 54.530 54.000 0.055 0.000 0.896 337 D CB 0.984 41.825 40.800 0.070 0.000 1.136 337 D HN 0.365 nan 8.370 nan 0.000 0.499 338 E N 3.047 123.279 120.200 0.053 0.000 2.452 338 E HA -0.064 4.286 4.350 0.000 0.000 0.197 338 E C 0.894 177.547 176.600 0.089 0.000 1.022 338 E CA -0.055 56.377 56.400 0.053 0.000 0.890 338 E CB 0.435 30.140 29.700 0.009 0.000 0.918 338 E HN 0.404 nan 8.360 nan 0.000 0.496 339 E N 0.841 121.087 120.200 0.077 0.000 2.016 339 E HA -0.155 4.195 4.350 0.000 0.000 0.190 339 E C 2.138 178.792 176.600 0.091 0.000 0.985 339 E CA 0.582 57.025 56.400 0.071 0.000 0.802 339 E CB -0.375 29.357 29.700 0.053 0.000 0.762 339 E HN 0.248 nan 8.360 nan 0.000 0.448 340 L N 1.543 122.827 121.223 0.101 0.000 2.043 340 L HA -0.206 4.134 4.340 0.000 0.000 0.212 340 L C 2.435 179.379 176.870 0.123 0.000 1.075 340 L CA 1.932 56.838 54.840 0.110 0.000 0.752 340 L CB -0.729 41.410 42.059 0.133 0.000 0.891 340 L HN 0.260 nan 8.230 nan 0.000 0.432 341 H N -0.531 118.577 119.070 0.064 0.000 2.423 341 H HA -0.052 4.504 4.556 0.000 0.000 0.297 341 H C 2.089 177.443 175.328 0.043 0.000 1.075 341 H CA 1.207 57.291 56.048 0.060 0.000 1.342 341 H CB 0.315 30.110 29.762 0.056 0.000 1.395 341 H HN 0.268 nan 8.280 nan 0.000 0.530 342 R N 0.473 121.095 120.500 0.203 0.000 2.119 342 R HA -0.040 4.300 4.340 0.000 0.000 0.222 342 R C 1.832 178.168 176.300 0.060 0.000 1.088 342 R CA 0.482 56.665 56.100 0.138 0.000 0.984 342 R CB -0.205 30.157 30.300 0.104 0.000 0.884 342 R HN 0.430 nan 8.270 nan 0.000 0.447 343 N N 0.826 119.554 118.700 0.046 0.000 2.109 343 N HA -0.106 4.635 4.740 0.000 0.000 0.188 343 N C 1.778 177.281 175.510 -0.012 0.000 1.034 343 N CA 1.078 54.139 53.050 0.019 0.000 0.846 343 N CB -0.316 38.186 38.487 0.025 0.000 1.010 343 N HN 0.112 nan 8.380 nan 0.000 0.425 344 M N 0.709 120.287 119.600 -0.038 0.000 2.065 344 M HA -0.098 4.382 4.480 0.000 0.000 0.259 344 M C 1.926 178.168 176.300 -0.097 0.000 1.069 344 M CA 2.109 57.355 55.300 -0.090 0.000 1.110 344 M CB -0.620 31.902 32.600 -0.131 0.000 1.328 344 M HN 0.201 nan 8.290 nan 0.000 0.405 345 G N -0.873 107.851 108.800 -0.127 0.000 2.485 345 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 345 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 345 G C 1.290 176.176 174.900 -0.023 0.000 1.115 345 G CA 1.420 46.465 45.100 -0.093 0.000 0.751 345 G HN 0.492 nan 8.290 nan 0.000 0.567 346 E N 0.269 120.463 120.200 -0.009 0.000 2.060 346 E HA 0.061 4.411 4.350 0.000 0.000 0.189 346 E C 2.685 179.288 176.600 0.006 0.000 0.974 346 E CA 0.254 56.659 56.400 0.010 0.000 0.808 346 E CB -0.189 29.520 29.700 0.015 0.000 0.768 346 E HN 0.062 nan 8.360 nan 0.000 0.453 347 R N 0.593 121.088 120.500 -0.008 0.000 2.094 347 R HA -0.133 4.207 4.340 0.000 0.000 0.239 347 R C 2.172 178.471 176.300 -0.002 0.000 1.137 347 R CA 1.466 57.560 56.100 -0.009 0.000 0.943 347 R CB -1.240 29.043 30.300 -0.028 0.000 0.850 347 R HN 0.290 nan 8.270 nan 0.000 0.433 348 A N 2.093 124.904 122.820 -0.016 0.000 1.849 348 A HA -0.238 4.082 4.320 0.000 0.000 0.217 348 A C 2.059 179.666 177.584 0.038 0.000 1.202 348 A CA 2.191 54.225 52.037 -0.004 0.000 0.629 348 A CB -0.667 18.313 19.000 -0.033 0.000 0.834 348 A HN 0.524 nan 8.150 nan 0.000 0.447 349 R N -0.206 120.320 120.500 0.044 0.000 2.377 349 R HA -0.044 4.296 4.340 0.000 0.000 0.207 349 R C 1.328 177.696 176.300 0.114 0.000 1.075 349 R CA 1.475 57.625 56.100 0.084 0.000 1.035 349 R CB -0.325 30.025 30.300 0.084 0.000 0.857 349 R HN 0.681 nan 8.270 nan 0.000 0.475 350 E N 1.220 121.472 120.200 0.086 0.000 2.079 350 E HA -0.073 4.277 4.350 0.000 0.000 0.191 350 E C 1.965 178.639 176.600 0.124 0.000 0.961 350 E CA 1.039 57.500 56.400 0.101 0.000 0.823 350 E CB 0.135 29.864 29.700 0.049 0.000 0.789 350 E HN 0.453 nan 8.360 nan 0.000 0.459 351 S N 0.742 116.484 115.700 0.070 0.000 2.440 351 S HA -0.103 4.367 4.470 0.000 0.000 0.238 351 S C 2.087 176.715 174.600 0.046 0.000 1.010 351 S CA 0.746 58.964 58.200 0.029 0.000 0.972 351 S CB -0.317 62.886 63.200 0.005 0.000 0.774 351 S HN -0.015 nan 8.310 nan 0.000 0.501 352 V N 0.647 120.651 119.914 0.151 0.000 2.283 352 V HA -0.074 4.046 4.120 0.000 0.000 0.243 352 V C 2.171 178.387 176.094 0.203 0.000 1.039 352 V CA 1.825 64.286 62.300 0.268 0.000 1.016 352 V CB -0.963 30.990 31.823 0.218 0.000 0.650 352 V HN 0.657 nan 8.190 nan 0.000 0.449 353 Y N 0.876 121.233 120.300 0.095 0.000 2.256 353 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 353 Y C 2.548 178.468 175.900 0.033 0.000 1.155 353 Y CA 1.826 59.973 58.100 0.079 0.000 1.203 353 Y CB -0.013 38.484 38.460 0.062 0.000 0.980 353 Y HN 0.245 nan 8.280 nan 0.000 0.530 354 E N 0.345 120.576 120.200 0.051 0.000 2.017 354 E HA -0.248 4.102 4.350 0.000 0.000 0.193 354 E C 1.925 178.407 176.600 -0.195 0.000 0.997 354 E CA 2.178 58.552 56.400 -0.045 0.000 0.804 354 E CB -0.315 29.367 29.700 -0.030 0.000 0.757 354 E HN 0.853 nan 8.360 nan 0.000 0.448 355 Q N -1.884 117.704 119.800 -0.352 0.000 2.246 355 Q HA 0.112 4.452 4.340 0.000 0.000 0.222 355 Q C 0.612 176.242 176.000 -0.617 0.000 0.851 355 Q CA 0.048 55.528 55.803 -0.538 0.000 0.945 355 Q CB 0.348 28.626 28.738 -0.767 0.000 1.122 355 Q HN 0.093 nan 8.270 nan 0.000 0.508 356 F N 0.939 120.873 119.950 -0.026 0.000 2.724 356 F HA 0.367 4.894 4.527 -0.000 0.000 0.310 356 F C 0.335 176.157 175.800 0.037 0.000 1.107 356 F CA -1.184 56.845 58.000 0.048 0.000 1.218 356 F CB 0.581 39.616 39.000 0.059 0.000 1.042 356 F HN -0.068 nan 8.300 nan 0.000 0.540 357 R N 1.593 122.099 120.500 0.009 0.000 2.485 357 R HA -0.059 4.281 4.340 0.000 0.000 0.304 357 R C 1.628 177.929 176.300 0.003 0.000 0.934 357 R CA 0.792 56.818 56.100 -0.124 0.000 1.102 357 R CB 0.415 30.461 30.300 -0.423 0.000 0.906 357 R HN 0.308 nan 8.270 nan 0.000 0.407 358 S N 3.527 119.275 115.700 0.080 0.000 2.359 358 S HA -0.286 4.184 4.470 0.000 0.000 0.223 358 S C 1.403 175.893 174.600 -0.183 0.000 1.039 358 S CA 1.445 59.657 58.200 0.020 0.000 1.042 358 S CB -0.411 62.927 63.200 0.230 0.000 0.915 358 S HN 0.812 nan 8.310 nan 0.000 0.439 359 E N 1.579 121.731 120.200 -0.079 0.000 2.209 359 E HA -0.144 4.206 4.350 0.000 0.000 0.196 359 E C 2.026 178.570 176.600 -0.094 0.000 0.993 359 E CA 1.452 57.808 56.400 -0.073 0.000 0.819 359 E CB -0.371 29.321 29.700 -0.013 0.000 0.745 359 E HN 0.736 nan 8.360 nan 0.000 0.477 360 K N 0.325 120.661 120.400 -0.108 0.000 1.991 360 K HA -0.104 4.216 4.320 0.000 0.000 0.207 360 K C 1.942 178.484 176.600 -0.096 0.000 1.045 360 K CA 1.278 57.508 56.287 -0.094 0.000 0.937 360 K CB -0.134 32.303 32.500 -0.105 0.000 0.720 360 K HN 0.108 nan 8.250 nan 0.000 0.438 361 I N 1.291 121.801 120.570 -0.099 0.000 2.163 361 I HA -0.262 3.908 4.170 0.000 0.000 0.243 361 I C 2.240 178.274 176.117 -0.139 0.000 1.085 361 I CA 0.967 62.211 61.300 -0.093 0.000 1.347 361 I CB -0.450 37.572 38.000 0.036 0.000 1.044 361 I HN -0.004 nan 8.210 nan 0.000 0.408 362 V N -0.182 119.576 119.914 -0.260 0.000 2.380 362 V HA -0.314 3.806 4.120 0.000 0.000 0.251 362 V C 2.467 178.537 176.094 -0.040 0.000 1.063 362 V CA 2.165 64.378 62.300 -0.145 0.000 1.055 362 V CB -0.837 30.861 31.823 -0.208 0.000 0.657 362 V HN 0.415 nan 8.190 nan 0.000 0.455 363 S N -0.853 114.811 115.700 -0.060 0.000 2.423 363 S HA -0.208 4.262 4.470 0.000 0.000 0.231 363 S C 1.939 176.497 174.600 -0.070 0.000 1.014 363 S CA 1.195 59.377 58.200 -0.030 0.000 0.965 363 S CB -0.232 62.954 63.200 -0.023 0.000 0.785 363 S HN 0.696 nan 8.310 nan 0.000 0.495 364 Q N -0.255 119.466 119.800 -0.131 0.000 2.046 364 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 364 Q C 1.674 177.502 176.000 -0.286 0.000 0.975 364 Q CA 1.389 57.066 55.803 -0.210 0.000 0.836 364 Q CB -0.354 28.210 28.738 -0.289 0.000 0.896 364 Q HN 0.621 nan 8.270 nan 0.000 0.428 365 Y N 1.171 121.311 120.300 -0.267 0.000 2.224 365 Y HA -0.225 4.325 4.550 0.000 0.000 0.289 365 Y C 2.458 177.832 175.900 -0.878 0.000 1.146 365 Y CA 1.183 58.973 58.100 -0.517 0.000 1.182 365 Y CB 0.103 38.358 38.460 -0.343 0.000 0.983 365 Y HN 0.208 nan 8.280 nan 0.000 0.524 366 E N -0.205 119.796 120.200 -0.331 0.000 2.077 366 E HA -0.227 4.123 4.350 0.000 0.000 0.193 366 E C 2.172 178.720 176.600 -0.088 0.000 0.989 366 E CA 2.014 58.282 56.400 -0.220 0.000 0.800 366 E CB -0.048 29.701 29.700 0.082 0.000 0.746 366 E HN 0.528 nan 8.360 nan 0.000 0.452 367 T N -1.048 113.487 114.554 -0.032 0.000 2.904 367 T HA -0.061 4.289 4.350 0.000 0.000 0.267 367 T C 1.957 176.646 174.700 -0.017 0.000 1.059 367 T CA 0.801 62.940 62.100 0.066 0.000 1.137 367 T CB -0.343 68.534 68.868 0.016 0.000 0.879 367 T HN 0.136 nan 8.240 nan 0.000 0.467 368 I N -0.117 120.348 120.570 -0.175 0.000 2.286 368 I HA -0.136 4.034 4.170 0.000 0.000 0.248 368 I C 2.355 178.433 176.117 -0.066 0.000 1.115 368 I CA 1.408 62.613 61.300 -0.158 0.000 1.392 368 I CB -0.463 37.396 38.000 -0.236 0.000 1.065 368 I HN 0.181 nan 8.210 nan 0.000 0.418 369 Y N 0.128 120.356 120.300 -0.120 0.000 2.133 369 Y HA -0.231 4.319 4.550 0.000 0.000 0.287 369 Y C 2.552 178.346 175.900 -0.176 0.000 1.134 369 Y CA 0.878 58.846 58.100 -0.221 0.000 1.133 369 Y CB -1.538 36.687 38.460 -0.393 0.000 0.987 369 Y HN 0.078 nan 8.280 nan 0.000 0.502 370 Y N 0.390 120.758 120.300 0.114 0.000 2.165 370 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 370 Y C 2.242 178.159 175.900 0.027 0.000 1.155 370 Y CA 1.456 59.592 58.100 0.061 0.000 1.164 370 Y CB -0.811 37.678 38.460 0.047 0.000 0.978 370 Y HN 0.112 nan 8.280 nan 0.000 0.513 371 D N -0.873 119.623 120.400 0.160 0.000 2.117 371 D HA -0.153 4.487 4.640 0.000 0.000 0.197 371 D C 2.161 178.489 176.300 0.047 0.000 0.987 371 D CA 0.957 55.002 54.000 0.076 0.000 0.829 371 D CB -0.463 40.354 40.800 0.029 0.000 0.961 371 D HN 0.159 nan 8.370 nan 0.000 0.460 372 V N 0.230 120.166 119.914 0.037 0.000 3.383 372 V HA -0.077 4.043 4.120 0.000 0.000 0.272 372 V C 1.190 177.292 176.094 0.014 0.000 1.181 372 V CA 0.840 63.148 62.300 0.014 0.000 1.171 372 V CB -0.383 31.442 31.823 0.004 0.000 0.800 372 V HN 0.107 nan 8.190 nan 0.000 0.515 373 L N -0.491 120.755 121.223 0.039 0.000 3.468 373 L HA 0.693 5.033 4.340 0.000 0.000 0.181 373 L C 0.764 177.660 176.870 0.043 0.000 1.344 373 L CA 0.296 55.158 54.840 0.037 0.000 1.236 373 L CB -0.291 41.800 42.059 0.053 0.000 1.635 373 L HN 0.121 nan 8.230 nan 0.000 0.759 374 R N 0.000 120.539 120.500 0.065 0.000 2.786 374 R HA 0.000 4.340 4.340 0.000 0.000 0.208 374 R CA 0.000 nan 56.100 nan 0.000 0.921 374 R CB 0.000 nan 30.300 nan 0.000 0.687 374 R HN 0.000 nan 8.270 nan 0.000 0.535