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 2qul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKVGMFYTY WSTEWMVDFP ATAKRIAGLG FDLMEISLGE FHNLSDAKKR DATA SEQUENCE ELKAVADDLG LTVMCCIGLK SEYDFASPDK SVRDAGTEYV KRLLDDCHLL DATA SEQUENCE GAPVFAGLTF CAWPQSPPLD MKDKRPYVDR AIESVRRVIK VAEDYGIIYA DATA SEQUENCE LEVVNRFEQW LCNDAKEAIA FADAVDSPAC KVQLDTFHMN IEETSFRDAI DATA SEQUENCE LACKGKMGHF HLGEANRLPP GEGRLPWDEI FGALKEIGYD GTIVMEPFMR DATA SEQUENCE KGGSVSRAVG VWRDMSNGAT DEEMDERARR SLQFVRDKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 N N 1.699 120.392 118.700 -0.012 0.000 2.438 2 N HA 0.339 5.075 4.740 -0.007 0.000 0.282 2 N C -1.316 174.224 175.510 0.049 0.000 1.037 2 N CA -0.422 52.631 53.050 0.005 0.000 0.942 2 N CB 1.556 40.081 38.487 0.063 0.000 1.136 2 N HN 0.376 nan 8.380 nan 0.000 0.481 3 K N 1.202 121.640 120.400 0.064 0.000 2.339 3 K HA 0.259 4.575 4.320 -0.007 0.000 0.286 3 K C -0.477 176.215 176.600 0.154 0.000 1.050 3 K CA -0.290 56.053 56.287 0.092 0.000 0.956 3 K CB 0.930 33.481 32.500 0.086 0.000 0.990 3 K HN 0.217 nan 8.250 nan 0.000 0.475 4 V N 2.628 122.642 119.914 0.165 0.000 2.398 4 V HA 0.498 4.614 4.120 -0.007 0.000 0.286 4 V C 0.580 176.873 176.094 0.332 0.000 1.026 4 V CA -0.627 61.814 62.300 0.235 0.000 0.868 4 V CB 1.451 33.387 31.823 0.189 0.000 0.982 4 V HN 0.975 nan 8.190 nan 0.000 0.443 5 G N 3.487 112.469 108.800 0.304 0.000 2.818 5 G HA2 0.742 4.697 3.960 -0.007 0.000 0.286 5 G HA3 0.742 4.697 3.960 -0.007 0.000 0.286 5 G C -1.347 173.451 174.900 -0.171 0.000 1.364 5 G CA -0.841 44.365 45.100 0.177 0.000 0.938 5 G HN 0.566 nan 8.290 nan 0.000 0.490 6 M N 0.221 119.487 119.600 -0.556 0.000 2.393 6 M HA 0.698 5.173 4.480 -0.007 0.000 0.316 6 M C -1.481 174.663 176.300 -0.259 0.000 1.087 6 M CA -1.275 53.590 55.300 -0.725 0.000 0.937 6 M CB 1.679 33.438 32.600 -1.401 0.000 1.668 6 M HN 0.333 nan 8.290 nan 0.000 0.438 7 F N 5.120 124.879 119.950 -0.318 0.000 2.495 7 F HA 0.169 4.692 4.527 -0.007 0.000 0.365 7 F C 0.634 176.434 175.800 -0.000 0.000 1.090 7 F CA 0.348 58.285 58.000 -0.103 0.000 1.235 7 F CB 0.639 39.511 39.000 -0.212 0.000 1.119 7 F HN 0.750 nan 8.300 nan 0.000 0.562 8 Y N 1.947 121.947 120.300 -0.499 0.000 2.465 8 Y HA -0.103 4.443 4.550 -0.007 0.000 0.289 8 Y C 1.692 177.567 175.900 -0.042 0.000 1.150 8 Y CA 1.306 59.275 58.100 -0.219 0.000 1.293 8 Y CB -1.952 36.377 38.460 -0.218 0.000 0.977 8 Y HN 0.510 nan 8.280 nan 0.000 0.556 9 T N -3.423 110.813 114.554 -0.531 0.000 3.235 9 T HA -0.008 4.338 4.350 -0.007 0.000 0.251 9 T C 1.399 176.028 174.700 -0.117 0.000 1.060 9 T CA -0.018 61.840 62.100 -0.403 0.000 0.949 9 T CB -1.220 67.473 68.868 -0.291 0.000 1.020 9 T HN 0.628 nan 8.240 nan 0.000 0.564 10 Y N 0.850 120.982 120.300 -0.280 0.000 2.102 10 Y HA -0.253 4.293 4.550 -0.007 0.000 0.280 10 Y C 1.872 177.490 175.900 -0.470 0.000 1.178 10 Y CA 1.628 59.416 58.100 -0.519 0.000 1.146 10 Y CB -0.112 37.785 38.460 -0.938 0.000 0.968 10 Y HN 0.310 nan 8.280 nan 0.000 0.504 11 W N -0.872 120.280 121.300 -0.245 0.000 2.630 11 W HA 0.158 4.814 4.660 -0.007 0.000 0.271 11 W C 1.267 177.649 176.519 -0.229 0.000 1.244 11 W CA 0.648 57.812 57.345 -0.302 0.000 1.353 11 W CB -0.660 28.678 29.460 -0.203 0.000 1.080 11 W HN -0.081 nan 8.180 nan 0.000 0.594 12 S N 0.612 116.322 115.700 0.016 0.000 2.610 12 S HA 0.202 4.667 4.470 -0.007 0.000 0.273 12 S C 1.023 175.528 174.600 -0.157 0.000 1.274 12 S CA 0.132 58.281 58.200 -0.085 0.000 1.023 12 S CB 1.466 64.585 63.200 -0.136 0.000 0.962 12 S HN 0.136 nan 8.310 nan 0.000 0.523 13 T N 0.310 114.770 114.554 -0.157 0.000 3.092 13 T HA 0.391 4.737 4.350 -0.007 0.000 0.258 13 T C -0.113 174.424 174.700 -0.271 0.000 1.031 13 T CA -0.367 61.613 62.100 -0.200 0.000 0.925 13 T CB 0.029 68.817 68.868 -0.132 0.000 1.036 13 T HN 0.463 nan 8.240 nan 0.000 0.544 14 E N -0.016 120.032 120.200 -0.253 0.000 2.277 14 E HA 0.326 4.672 4.350 -0.007 0.000 0.266 14 E C -0.505 175.971 176.600 -0.208 0.000 0.901 14 E CA -0.878 55.393 56.400 -0.214 0.000 0.782 14 E CB 1.235 30.910 29.700 -0.043 0.000 1.228 14 E HN 0.363 nan 8.360 nan 0.000 0.424 15 W N 0.489 121.874 121.300 0.142 0.000 2.519 15 W HA 0.020 4.676 4.660 -0.008 0.000 0.266 15 W C 1.082 177.785 176.519 0.307 0.000 1.253 15 W CA -0.158 57.338 57.345 0.252 0.000 1.274 15 W CB 0.180 29.839 29.460 0.332 0.000 1.114 15 W HN 0.279 nan 8.180 nan 0.000 0.596 16 M N 1.391 121.224 119.600 0.389 0.000 2.144 16 M HA 0.403 4.879 4.480 -0.007 0.000 0.356 16 M C -0.311 176.047 176.300 0.097 0.000 1.217 16 M CA -0.999 54.495 55.300 0.323 0.000 1.087 16 M CB 0.434 33.203 32.600 0.282 0.000 1.609 16 M HN -0.119 nan 8.290 nan 0.000 0.467 17 V N 1.274 121.130 119.914 -0.096 0.000 3.156 17 V HA 0.663 4.778 4.120 -0.007 0.000 0.310 17 V C -1.049 174.880 176.094 -0.276 0.000 1.234 17 V CA -1.019 61.136 62.300 -0.241 0.000 1.065 17 V CB 1.909 33.524 31.823 -0.346 0.000 1.088 17 V HN 0.750 nan 8.190 nan 0.000 0.451 18 D N 0.246 120.550 120.400 -0.159 0.000 2.422 18 D HA 0.315 4.951 4.640 -0.007 0.000 0.227 18 D C 0.597 176.869 176.300 -0.046 0.000 1.190 18 D CA -0.171 53.813 54.000 -0.027 0.000 0.905 18 D CB 0.353 41.144 40.800 -0.015 0.000 1.034 18 D HN 0.458 nan 8.370 nan 0.000 0.507 19 F N 3.607 123.648 119.950 0.152 0.000 2.095 19 F HA -0.052 4.471 4.527 -0.007 0.000 0.298 19 F C -0.538 175.321 175.800 0.097 0.000 1.104 19 F CA 0.874 58.967 58.000 0.155 0.000 1.232 19 F CB -1.433 37.696 39.000 0.216 0.000 0.987 19 F HN 0.402 nan 8.300 nan 0.000 0.475 20 P HA -0.198 nan 4.420 nan 0.000 0.215 20 P C 1.514 178.859 177.300 0.076 0.000 1.157 20 P CA 2.295 65.481 63.100 0.144 0.000 0.868 20 P CB -0.204 31.565 31.700 0.115 0.000 0.788 21 A N -1.111 121.732 122.820 0.039 0.000 1.933 21 A HA -0.171 4.144 4.320 -0.007 0.000 0.218 21 A C 2.226 179.775 177.584 -0.058 0.000 1.175 21 A CA 2.338 54.361 52.037 -0.025 0.000 0.628 21 A CB -1.867 17.100 19.000 -0.056 0.000 0.814 21 A HN 0.158 nan 8.150 nan 0.000 0.444 22 T N 0.193 114.727 114.554 -0.033 0.000 2.777 22 T HA 0.030 4.376 4.350 -0.007 0.000 0.266 22 T C 2.228 176.964 174.700 0.060 0.000 1.040 22 T CA 1.416 63.504 62.100 -0.020 0.000 1.141 22 T CB -0.398 68.487 68.868 0.029 0.000 0.868 22 T HN 0.587 nan 8.240 nan 0.000 0.444 23 A N 1.987 124.860 122.820 0.088 0.000 1.877 23 A HA -0.135 4.181 4.320 -0.007 0.000 0.216 23 A C 2.251 179.881 177.584 0.077 0.000 1.186 23 A CA 1.610 53.706 52.037 0.097 0.000 0.620 23 A CB -0.456 18.603 19.000 0.099 0.000 0.822 23 A HN 0.458 nan 8.150 nan 0.000 0.443 24 K N -0.864 119.563 120.400 0.045 0.000 2.063 24 K HA -0.178 4.138 4.320 -0.007 0.000 0.208 24 K C 2.377 178.994 176.600 0.029 0.000 1.048 24 K CA 1.644 57.950 56.287 0.031 0.000 0.928 24 K CB -0.180 32.324 32.500 0.006 0.000 0.713 24 K HN 0.456 nan 8.250 nan 0.000 0.442 25 R N 1.090 121.579 120.500 -0.018 0.000 2.075 25 R HA -0.065 4.271 4.340 -0.007 0.000 0.232 25 R C 2.214 178.610 176.300 0.161 0.000 1.126 25 R CA 1.206 57.281 56.100 -0.042 0.000 0.963 25 R CB -0.153 29.931 30.300 -0.360 0.000 0.858 25 R HN 0.125 nan 8.270 nan 0.000 0.435 26 I N 0.453 121.164 120.570 0.234 0.000 2.202 26 I HA -0.230 3.936 4.170 -0.007 0.000 0.242 26 I C 2.486 178.806 176.117 0.339 0.000 1.091 26 I CA 1.259 62.768 61.300 0.348 0.000 1.368 26 I CB -0.330 37.795 38.000 0.207 0.000 1.058 26 I HN 0.297 nan 8.210 nan 0.000 0.410 27 A N 0.789 123.734 122.820 0.208 0.000 1.933 27 A HA -0.137 4.179 4.320 -0.007 0.000 0.218 27 A C 2.406 180.074 177.584 0.139 0.000 1.175 27 A CA 1.837 53.973 52.037 0.165 0.000 0.628 27 A CB -1.400 17.662 19.000 0.103 0.000 0.814 27 A HN 0.474 nan 8.150 nan 0.000 0.444 28 G N -0.383 108.492 108.800 0.126 0.000 2.448 28 G HA2 -0.089 3.866 3.960 -0.007 0.000 0.219 28 G HA3 -0.089 3.866 3.960 -0.007 0.000 0.219 28 G C 1.357 176.318 174.900 0.101 0.000 1.127 28 G CA 0.890 46.044 45.100 0.091 0.000 0.766 28 G HN 0.465 nan 8.290 nan 0.000 0.552 29 L N -0.114 121.214 121.223 0.176 0.000 2.554 29 L HA 0.238 4.574 4.340 -0.007 0.000 0.226 29 L C 2.099 178.931 176.870 -0.064 0.000 1.137 29 L CA 0.605 55.522 54.840 0.130 0.000 0.863 29 L CB 0.036 42.293 42.059 0.330 0.000 0.985 29 L HN 0.400 nan 8.230 nan 0.000 0.451 30 G N -0.889 107.894 108.800 -0.029 0.000 2.184 30 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.206 30 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.206 30 G C 0.138 174.946 174.900 -0.153 0.000 0.995 30 G CA -0.653 44.373 45.100 -0.123 0.000 0.651 30 G HN 0.102 nan 8.290 nan 0.000 0.511 31 F N 1.844 121.811 119.950 0.028 0.000 2.496 31 F HA 0.355 4.877 4.527 -0.007 0.000 0.344 31 F C 1.472 177.290 175.800 0.031 0.000 1.155 31 F CA 0.510 58.526 58.000 0.027 0.000 1.302 31 F CB 0.640 39.661 39.000 0.034 0.000 1.159 31 F HN -0.014 nan 8.300 nan 0.000 0.595 32 D N 1.224 121.760 120.400 0.227 0.000 2.367 32 D HA 0.115 4.751 4.640 -0.007 0.000 0.207 32 D C 0.010 176.391 176.300 0.135 0.000 1.034 32 D CA 0.606 54.687 54.000 0.136 0.000 0.861 32 D CB 0.649 41.507 40.800 0.096 0.000 0.943 32 D HN 0.210 nan 8.370 nan 0.000 0.515 33 L N -0.039 121.290 121.223 0.177 0.000 2.469 33 L HA 0.508 4.844 4.340 -0.007 0.000 0.256 33 L C -1.904 175.011 176.870 0.075 0.000 1.006 33 L CA -0.721 54.189 54.840 0.116 0.000 0.832 33 L CB 2.914 45.046 42.059 0.122 0.000 1.421 33 L HN -0.206 nan 8.230 nan 0.000 0.410 34 M N 2.999 122.618 119.600 0.033 0.000 2.326 34 M HA 0.483 4.959 4.480 -0.007 0.000 0.292 34 M C -1.649 174.635 176.300 -0.026 0.000 1.081 34 M CA -0.370 54.926 55.300 -0.007 0.000 0.919 34 M CB 1.772 34.381 32.600 0.014 0.000 1.634 34 M HN 0.772 nan 8.290 nan 0.000 0.451 35 E N 6.221 126.405 120.200 -0.028 0.000 2.133 35 E HA 0.586 4.931 4.350 -0.007 0.000 0.274 35 E C -1.421 175.007 176.600 -0.287 0.000 0.930 35 E CA -0.722 55.648 56.400 -0.052 0.000 0.770 35 E CB 1.165 30.983 29.700 0.197 0.000 1.104 35 E HN 0.741 nan 8.360 nan 0.000 0.403 36 I N 0.857 121.197 120.570 -0.383 0.000 2.603 36 I HA 0.533 4.699 4.170 -0.007 0.000 0.300 36 I C -0.129 175.649 176.117 -0.565 0.000 1.017 36 I CA -0.957 59.866 61.300 -0.795 0.000 1.098 36 I CB 2.038 39.618 38.000 -0.700 0.000 1.279 36 I HN 0.343 nan 8.210 nan 0.000 0.437 37 S N 3.887 119.211 115.700 -0.625 0.000 2.601 37 S HA 0.460 4.926 4.470 -0.007 0.000 0.271 37 S C 0.520 175.080 174.600 -0.065 0.000 1.305 37 S CA -0.626 57.530 58.200 -0.074 0.000 1.022 37 S CB 0.924 64.281 63.200 0.263 0.000 0.940 37 S HN 0.729 nan 8.310 nan 0.000 0.525 38 L N 3.923 125.175 121.223 0.048 0.000 2.640 38 L HA 0.266 4.602 4.340 -0.007 0.000 0.230 38 L C 2.403 179.426 176.870 0.254 0.000 1.123 38 L CA 0.259 55.186 54.840 0.145 0.000 0.900 38 L CB -0.701 41.429 42.059 0.118 0.000 1.146 38 L HN 0.949 nan 8.230 nan 0.000 0.484 39 G N 0.465 109.397 108.800 0.221 0.000 2.553 39 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.218 39 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.218 39 G C 1.448 176.536 174.900 0.313 0.000 1.195 39 G CA 0.791 46.040 45.100 0.248 0.000 0.779 39 G HN 0.290 nan 8.290 nan 0.000 0.577 40 E N -0.348 120.067 120.200 0.358 0.000 2.075 40 E HA 0.036 4.382 4.350 -0.007 0.000 0.190 40 E C 2.166 178.957 176.600 0.318 0.000 0.969 40 E CA 0.026 56.647 56.400 0.368 0.000 0.815 40 E CB -0.425 29.560 29.700 0.476 0.000 0.776 40 E HN 0.412 nan 8.360 nan 0.000 0.457 41 F N 2.185 122.226 119.950 0.151 0.000 2.147 41 F HA -0.296 4.227 4.527 -0.007 0.000 0.301 41 F C 2.455 178.218 175.800 -0.062 0.000 1.084 41 F CA 2.110 60.026 58.000 -0.140 0.000 1.268 41 F CB -0.276 38.463 39.000 -0.435 0.000 1.009 41 F HN 0.142 nan 8.300 nan 0.000 0.486 42 H N 0.280 119.398 119.070 0.080 0.000 2.422 42 H HA -0.134 4.418 4.556 -0.007 0.000 0.298 42 H C 1.628 176.918 175.328 -0.064 0.000 1.098 42 H CA 2.158 58.206 56.048 0.001 0.000 1.315 42 H CB -0.474 29.342 29.762 0.089 0.000 1.382 42 H HN 0.229 nan 8.280 nan 0.000 0.523 43 N N 0.273 118.904 118.700 -0.115 0.000 2.398 43 N HA 0.027 4.763 4.740 -0.007 0.000 0.188 43 N C -0.039 175.364 175.510 -0.178 0.000 1.122 43 N CA 0.102 53.062 53.050 -0.150 0.000 0.866 43 N CB 0.465 38.969 38.487 0.028 0.000 0.970 43 N HN 0.338 nan 8.380 nan 0.000 0.462 44 L N 0.920 121.975 121.223 -0.281 0.000 2.466 44 L HA 0.115 4.451 4.340 -0.007 0.000 0.257 44 L C 1.184 177.887 176.870 -0.278 0.000 1.189 44 L CA -0.464 54.211 54.840 -0.276 0.000 0.813 44 L CB 0.389 42.190 42.059 -0.430 0.000 1.118 44 L HN 0.062 nan 8.230 nan 0.000 0.471 45 S N -0.832 114.753 115.700 -0.192 0.000 2.589 45 S HA 0.014 4.480 4.470 -0.007 0.000 0.265 45 S C 0.536 175.027 174.600 -0.181 0.000 1.342 45 S CA -0.690 57.419 58.200 -0.152 0.000 1.005 45 S CB 0.897 64.042 63.200 -0.093 0.000 0.909 45 S HN 0.568 nan 8.310 nan 0.000 0.555 46 D N 1.475 121.794 120.400 -0.135 0.000 2.178 46 D HA -0.048 4.588 4.640 -0.007 0.000 0.201 46 D C 2.190 178.433 176.300 -0.095 0.000 0.980 46 D CA 1.680 55.609 54.000 -0.117 0.000 0.842 46 D CB -0.825 39.930 40.800 -0.075 0.000 0.948 46 D HN 0.709 nan 8.370 nan 0.000 0.472 47 A N 1.024 123.799 122.820 -0.076 0.000 1.877 47 A HA -0.209 4.107 4.320 -0.007 0.000 0.216 47 A C 2.089 179.641 177.584 -0.052 0.000 1.186 47 A CA 1.407 53.414 52.037 -0.050 0.000 0.620 47 A CB -0.339 18.640 19.000 -0.035 0.000 0.822 47 A HN 0.118 nan 8.150 nan 0.000 0.443 48 K N -0.353 119.997 120.400 -0.083 0.000 2.097 48 K HA -0.092 4.223 4.320 -0.007 0.000 0.205 48 K C 2.065 178.600 176.600 -0.109 0.000 1.050 48 K CA 1.396 57.636 56.287 -0.077 0.000 0.938 48 K CB -0.132 32.307 32.500 -0.101 0.000 0.718 48 K HN 0.442 nan 8.250 nan 0.000 0.442 49 K N 0.500 120.767 120.400 -0.221 0.000 2.025 49 K HA -0.099 4.217 4.320 -0.007 0.000 0.207 49 K C 2.126 178.747 176.600 0.035 0.000 1.049 49 K CA 1.152 57.330 56.287 -0.181 0.000 0.933 49 K CB -0.049 32.279 32.500 -0.286 0.000 0.714 49 K HN 0.064 nan 8.250 nan 0.000 0.438 50 R N 0.928 121.418 120.500 -0.016 0.000 2.148 50 R HA -0.112 4.224 4.340 -0.007 0.000 0.227 50 R C 2.249 178.560 176.300 0.017 0.000 1.103 50 R CA 0.991 57.091 56.100 -0.001 0.000 0.983 50 R CB -0.054 30.234 30.300 -0.019 0.000 0.874 50 R HN 0.336 nan 8.270 nan 0.000 0.451 51 E N 0.956 121.171 120.200 0.024 0.000 2.077 51 E HA -0.211 4.135 4.350 -0.007 0.000 0.193 51 E C 1.860 178.499 176.600 0.066 0.000 0.989 51 E CA 0.918 57.342 56.400 0.040 0.000 0.800 51 E CB 0.045 29.771 29.700 0.045 0.000 0.746 51 E HN 0.135 nan 8.360 nan 0.000 0.452 52 L N 1.545 122.832 121.223 0.106 0.000 2.046 52 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 52 L C 2.270 179.175 176.870 0.058 0.000 1.077 52 L CA 1.913 56.824 54.840 0.119 0.000 0.747 52 L CB -0.519 41.648 42.059 0.179 0.000 0.896 52 L HN -0.027 nan 8.230 nan 0.000 0.432 53 K N 0.126 120.551 120.400 0.041 0.000 2.057 53 K HA -0.050 4.266 4.320 -0.007 0.000 0.207 53 K C 1.973 178.574 176.600 0.001 0.000 1.049 53 K CA 1.673 57.961 56.287 0.001 0.000 0.931 53 K CB -0.644 31.846 32.500 -0.017 0.000 0.714 53 K HN 0.421 nan 8.250 nan 0.000 0.440 54 A N 0.013 122.839 122.820 0.011 0.000 1.873 54 A HA -0.077 4.238 4.320 -0.007 0.000 0.215 54 A C 2.342 179.936 177.584 0.016 0.000 1.186 54 A CA 1.772 53.814 52.037 0.008 0.000 0.616 54 A CB -0.786 18.220 19.000 0.010 0.000 0.823 54 A HN 0.110 nan 8.150 nan 0.000 0.442 55 V N -0.034 119.898 119.914 0.029 0.000 2.295 55 V HA -0.255 3.860 4.120 -0.007 0.000 0.246 55 V C 3.086 179.199 176.094 0.031 0.000 1.049 55 V CA 2.006 64.327 62.300 0.034 0.000 1.024 55 V CB -1.317 30.537 31.823 0.051 0.000 0.648 55 V HN 0.618 nan 8.190 nan 0.000 0.447 56 A N -0.052 122.786 122.820 0.030 0.000 1.883 56 A HA -0.292 4.024 4.320 -0.007 0.000 0.217 56 A C 1.995 179.589 177.584 0.016 0.000 1.186 56 A CA 2.225 54.276 52.037 0.024 0.000 0.624 56 A CB -0.774 18.232 19.000 0.010 0.000 0.822 56 A HN 0.542 nan 8.150 nan 0.000 0.444 57 D N 0.153 120.557 120.400 0.006 0.000 2.123 57 D HA -0.133 4.503 4.640 -0.007 0.000 0.196 57 D C 1.369 177.674 176.300 0.007 0.000 0.992 57 D CA 1.516 55.517 54.000 0.001 0.000 0.833 57 D CB -0.432 40.364 40.800 -0.007 0.000 0.954 57 D HN 0.390 nan 8.370 nan 0.000 0.455 58 D N -0.270 120.136 120.400 0.011 0.000 2.178 58 D HA -0.058 4.578 4.640 -0.007 0.000 0.202 58 D C 2.012 178.321 176.300 0.016 0.000 0.974 58 D CA 0.362 54.369 54.000 0.012 0.000 0.841 58 D CB -0.093 40.715 40.800 0.013 0.000 0.953 58 D HN 0.262 nan 8.370 nan 0.000 0.478 59 L N -0.832 120.404 121.223 0.022 0.000 2.509 59 L HA 0.175 4.511 4.340 -0.007 0.000 0.222 59 L C 1.464 178.351 176.870 0.028 0.000 1.123 59 L CA 0.397 55.253 54.840 0.028 0.000 0.856 59 L CB -0.051 42.032 42.059 0.039 0.000 0.985 59 L HN 0.084 nan 8.230 nan 0.000 0.456 60 G N 1.218 110.031 108.800 0.022 0.000 2.160 60 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.251 60 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.251 60 G C -0.194 174.723 174.900 0.029 0.000 1.008 60 G CA 0.215 45.327 45.100 0.020 0.000 0.724 60 G HN 0.197 nan 8.290 nan 0.000 0.514 61 L N 1.649 122.892 121.223 0.034 0.000 2.275 61 L HA 0.759 5.095 4.340 -0.007 0.000 0.288 61 L C 0.523 177.409 176.870 0.027 0.000 1.046 61 L CA -0.249 54.618 54.840 0.045 0.000 0.805 61 L CB 1.382 43.476 42.059 0.058 0.000 1.193 61 L HN 0.084 nan 8.230 nan 0.000 0.426 62 T N 4.348 118.921 114.554 0.031 0.000 2.889 62 T HA 0.525 4.870 4.350 -0.007 0.000 0.291 62 T C -0.442 174.257 174.700 -0.001 0.000 0.995 62 T CA -0.329 61.777 62.100 0.011 0.000 1.092 62 T CB 1.211 70.090 68.868 0.019 0.000 0.954 62 T HN 0.398 nan 8.240 nan 0.000 0.506 63 V N 5.109 125.001 119.914 -0.035 0.000 2.495 63 V HA 0.598 4.713 4.120 -0.007 0.000 0.298 63 V C 0.047 176.087 176.094 -0.089 0.000 1.031 63 V CA -0.862 61.395 62.300 -0.071 0.000 0.871 63 V CB 1.298 33.050 31.823 -0.118 0.000 0.988 63 V HN 0.936 nan 8.190 nan 0.000 0.432 64 M N 3.787 123.332 119.600 -0.092 0.000 2.761 64 M HA 0.899 5.375 4.480 -0.007 0.000 0.305 64 M C -1.122 175.102 176.300 -0.126 0.000 1.235 64 M CA -0.319 54.923 55.300 -0.097 0.000 0.850 64 M CB 2.278 34.821 32.600 -0.095 0.000 1.744 64 M HN 0.480 nan 8.290 nan 0.000 0.480 65 C N 0.480 119.726 119.300 -0.090 0.000 2.848 65 C HA 0.975 5.431 4.460 -0.007 0.000 0.317 65 C C -0.133 174.829 174.990 -0.047 0.000 1.260 65 C CA -0.711 58.264 59.018 -0.070 0.000 1.656 65 C CB 1.271 29.005 27.740 -0.010 0.000 2.174 65 C HN 1.191 nan 8.230 nan 0.000 0.479 66 C N 0.942 120.210 119.300 -0.053 0.000 3.291 66 C HA 0.924 5.380 4.460 -0.007 0.000 0.316 66 C C -1.100 173.817 174.990 -0.122 0.000 1.391 66 C CA -0.618 58.304 59.018 -0.160 0.000 1.394 66 C CB 0.667 28.421 27.740 0.023 0.000 1.744 66 C HN 1.098 nan 8.230 nan 0.000 0.461 67 I N -0.060 120.361 120.570 -0.249 0.000 2.984 67 I HA 0.663 4.828 4.170 -0.007 0.000 0.303 67 I C -0.801 175.196 176.117 -0.200 0.000 1.381 67 I CA -0.266 60.956 61.300 -0.130 0.000 0.988 67 I CB 2.350 40.344 38.000 -0.010 0.000 1.307 67 I HN 1.237 nan 8.210 nan 0.000 0.460 68 G N 6.359 115.106 108.800 -0.088 0.000 2.866 68 G HA2 0.476 4.431 3.960 -0.007 0.000 0.291 68 G HA3 0.476 4.431 3.960 -0.007 0.000 0.291 68 G C -0.909 174.059 174.900 0.113 0.000 1.476 68 G CA -0.417 44.674 45.100 -0.015 0.000 1.048 68 G HN 0.482 nan 8.290 nan 0.000 0.542 69 L N 1.657 122.912 121.223 0.053 0.000 2.525 69 L HA 0.098 4.434 4.340 -0.007 0.000 0.278 69 L C 0.953 177.894 176.870 0.118 0.000 1.218 69 L CA 0.274 55.185 54.840 0.119 0.000 0.878 69 L CB 0.484 42.563 42.059 0.033 0.000 1.127 69 L HN 0.356 nan 8.230 nan 0.000 0.492 70 K N 1.444 121.903 120.400 0.098 0.000 2.138 70 K HA 0.133 4.449 4.320 -0.007 0.000 0.251 70 K C 1.185 177.754 176.600 -0.052 0.000 1.015 70 K CA -0.460 55.807 56.287 -0.033 0.000 0.917 70 K CB 1.012 33.402 32.500 -0.184 0.000 1.021 70 K HN 0.528 nan 8.250 nan 0.000 0.485 71 S N 1.494 117.157 115.700 -0.061 0.000 2.387 71 S HA -0.216 4.250 4.470 -0.007 0.000 0.230 71 S C 1.508 176.078 174.600 -0.051 0.000 1.035 71 S CA 1.904 60.091 58.200 -0.022 0.000 1.014 71 S CB -0.327 62.859 63.200 -0.023 0.000 0.836 71 S HN 0.758 nan 8.310 nan 0.000 0.466 72 E N -0.043 120.029 120.200 -0.214 0.000 2.478 72 E HA -0.121 4.225 4.350 -0.007 0.000 0.198 72 E C 0.439 176.940 176.600 -0.166 0.000 1.046 72 E CA 0.865 57.102 56.400 -0.271 0.000 0.870 72 E CB -0.280 29.133 29.700 -0.478 0.000 0.818 72 E HN 0.759 nan 8.360 nan 0.000 0.527 73 Y N 0.568 120.889 120.300 0.034 0.000 2.682 73 Y HA 0.162 4.708 4.550 -0.006 0.000 0.251 73 Y C 0.246 176.286 175.900 0.233 0.000 1.172 73 Y CA -1.166 57.001 58.100 0.112 0.000 1.186 73 Y CB 0.695 39.169 38.460 0.023 0.000 1.216 73 Y HN -0.052 nan 8.280 nan 0.000 0.540 74 D N 0.938 121.518 120.400 0.300 0.000 2.402 74 D HA -0.111 4.525 4.640 -0.007 0.000 0.268 74 D C 0.769 177.319 176.300 0.417 0.000 1.294 74 D CA 0.558 54.733 54.000 0.291 0.000 0.945 74 D CB 0.171 41.103 40.800 0.220 0.000 1.112 74 D HN 0.123 nan 8.370 nan 0.000 0.517 75 F N 2.589 122.639 119.950 0.166 0.000 2.250 75 F HA -0.097 4.426 4.527 -0.007 0.000 0.301 75 F C 2.339 178.234 175.800 0.159 0.000 1.077 75 F CA 0.964 59.068 58.000 0.173 0.000 1.348 75 F CB -0.532 38.598 39.000 0.217 0.000 1.040 75 F HN 0.532 nan 8.300 nan 0.000 0.509 76 A N -1.455 121.576 122.820 0.352 0.000 2.308 76 A HA 0.134 4.450 4.320 -0.007 0.000 0.217 76 A C 1.275 178.994 177.584 0.225 0.000 1.216 76 A CA 0.163 52.368 52.037 0.279 0.000 0.864 76 A CB -0.511 18.679 19.000 0.317 0.000 0.902 76 A HN 0.098 nan 8.150 nan 0.000 0.499 77 S N 1.382 117.213 115.700 0.219 0.000 2.552 77 S HA 0.170 4.636 4.470 -0.007 0.000 0.289 77 S C -0.908 173.716 174.600 0.039 0.000 1.304 77 S CA -0.708 57.590 58.200 0.163 0.000 1.063 77 S CB 0.732 64.028 63.200 0.160 0.000 0.848 77 S HN 0.343 nan 8.310 nan 0.000 0.499 78 P HA -0.025 nan 4.420 nan 0.000 0.230 78 P C 0.027 177.316 177.300 -0.019 0.000 1.158 78 P CA 0.404 63.455 63.100 -0.082 0.000 0.769 78 P CB -0.054 31.580 31.700 -0.110 0.000 0.807 79 D N 0.843 121.256 120.400 0.020 0.000 2.325 79 D HA 0.026 4.661 4.640 -0.007 0.000 0.251 79 D C 1.136 177.454 176.300 0.029 0.000 1.196 79 D CA -0.173 53.844 54.000 0.028 0.000 0.866 79 D CB 0.935 41.761 40.800 0.044 0.000 1.101 79 D HN -0.132 nan 8.370 nan 0.000 0.476 80 K N 1.911 122.320 120.400 0.016 0.000 2.097 80 K HA -0.150 4.165 4.320 -0.007 0.000 0.206 80 K C 1.824 178.441 176.600 0.028 0.000 1.049 80 K CA 1.259 57.553 56.287 0.012 0.000 0.933 80 K CB 0.078 32.579 32.500 0.002 0.000 0.717 80 K HN 0.510 nan 8.250 nan 0.000 0.442 81 S N -0.049 115.672 115.700 0.036 0.000 2.399 81 S HA -0.096 4.370 4.470 -0.007 0.000 0.231 81 S C 2.032 176.679 174.600 0.077 0.000 1.022 81 S CA 1.232 59.462 58.200 0.049 0.000 0.983 81 S CB -0.450 62.776 63.200 0.044 0.000 0.803 81 S HN 0.062 nan 8.310 nan 0.000 0.480 82 V N 2.394 122.358 119.914 0.083 0.000 2.323 82 V HA -0.078 4.037 4.120 -0.007 0.000 0.244 82 V C 2.943 179.135 176.094 0.163 0.000 1.041 82 V CA 1.824 64.197 62.300 0.122 0.000 1.025 82 V CB -0.727 31.163 31.823 0.111 0.000 0.656 82 V HN 0.468 nan 8.190 nan 0.000 0.451 83 R N 0.055 120.621 120.500 0.111 0.000 2.081 83 R HA -0.152 4.183 4.340 -0.007 0.000 0.235 83 R C 2.052 178.371 176.300 0.032 0.000 1.131 83 R CA 1.698 57.842 56.100 0.073 0.000 0.960 83 R CB -0.513 29.786 30.300 -0.001 0.000 0.856 83 R HN 0.488 nan 8.270 nan 0.000 0.436 84 D N 0.747 121.169 120.400 0.037 0.000 2.117 84 D HA -0.104 4.532 4.640 -0.007 0.000 0.197 84 D C 1.828 178.177 176.300 0.082 0.000 0.987 84 D CA 1.477 55.495 54.000 0.030 0.000 0.829 84 D CB -0.218 40.599 40.800 0.029 0.000 0.961 84 D HN 0.226 nan 8.370 nan 0.000 0.460 85 A N 0.602 123.509 122.820 0.145 0.000 1.933 85 A HA -0.008 4.308 4.320 -0.007 0.000 0.218 85 A C 2.353 180.076 177.584 0.233 0.000 1.175 85 A CA 2.039 54.206 52.037 0.218 0.000 0.628 85 A CB -0.994 18.186 19.000 0.301 0.000 0.814 85 A HN 0.306 nan 8.150 nan 0.000 0.444 86 G N -0.408 108.586 108.800 0.323 0.000 2.404 86 G HA2 -0.174 3.781 3.960 -0.007 0.000 0.215 86 G HA3 -0.174 3.781 3.960 -0.007 0.000 0.215 86 G C 1.772 176.935 174.900 0.438 0.000 1.174 86 G CA 2.047 47.402 45.100 0.425 0.000 0.780 86 G HN 0.650 nan 8.290 nan 0.000 0.537 87 T N -0.573 114.094 114.554 0.188 0.000 2.746 87 T HA -0.055 4.291 4.350 -0.007 0.000 0.267 87 T C 1.998 176.758 174.700 0.100 0.000 1.039 87 T CA 1.546 63.689 62.100 0.072 0.000 1.142 87 T CB -0.177 68.599 68.868 -0.154 0.000 0.866 87 T HN 0.187 nan 8.240 nan 0.000 0.444 88 E N 0.495 120.736 120.200 0.069 0.000 2.106 88 E HA -0.076 4.270 4.350 -0.007 0.000 0.192 88 E C 1.826 178.443 176.600 0.029 0.000 0.984 88 E CA 1.095 57.522 56.400 0.045 0.000 0.806 88 E CB -0.498 29.234 29.700 0.053 0.000 0.750 88 E HN 0.805 nan 8.360 nan 0.000 0.458 89 Y N 1.208 121.417 120.300 -0.153 0.000 2.145 89 Y HA -0.212 4.334 4.550 -0.007 0.000 0.286 89 Y C 2.247 178.012 175.900 -0.224 0.000 1.145 89 Y CA 1.251 59.160 58.100 -0.317 0.000 1.148 89 Y CB -0.111 37.839 38.460 -0.849 0.000 0.981 89 Y HN -0.202 nan 8.280 nan 0.000 0.507 90 V N 1.088 120.943 119.914 -0.097 0.000 2.490 90 V HA -0.289 3.827 4.120 -0.007 0.000 0.250 90 V C 2.169 178.155 176.094 -0.180 0.000 1.061 90 V CA 2.142 64.376 62.300 -0.109 0.000 1.064 90 V CB -0.551 31.479 31.823 0.345 0.000 0.670 90 V HN 0.379 nan 8.190 nan 0.000 0.461 91 K N -0.208 120.144 120.400 -0.080 0.000 2.097 91 K HA -0.110 4.206 4.320 -0.007 0.000 0.205 91 K C 2.367 178.899 176.600 -0.113 0.000 1.050 91 K CA 1.161 57.407 56.287 -0.069 0.000 0.938 91 K CB -0.189 32.294 32.500 -0.029 0.000 0.718 91 K HN 0.416 nan 8.250 nan 0.000 0.442 92 R N 0.644 121.041 120.500 -0.171 0.000 2.115 92 R HA -0.010 4.326 4.340 -0.007 0.000 0.226 92 R C 2.299 178.448 176.300 -0.252 0.000 1.100 92 R CA 0.790 56.804 56.100 -0.142 0.000 0.980 92 R CB -0.232 30.007 30.300 -0.103 0.000 0.875 92 R HN 0.175 nan 8.270 nan 0.000 0.445 93 L N 0.608 121.526 121.223 -0.508 0.000 2.093 93 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 93 L C 2.318 178.933 176.870 -0.425 0.000 1.085 93 L CA 1.107 55.633 54.840 -0.524 0.000 0.755 93 L CB -0.398 41.268 42.059 -0.655 0.000 0.904 93 L HN 0.212 nan 8.230 nan 0.000 0.435 94 L N -0.441 120.522 121.223 -0.435 0.000 2.131 94 L HA -0.221 4.115 4.340 -0.007 0.000 0.210 94 L C 2.141 178.970 176.870 -0.069 0.000 1.092 94 L CA 0.904 55.570 54.840 -0.290 0.000 0.759 94 L CB -0.552 41.445 42.059 -0.105 0.000 0.903 94 L HN 0.284 nan 8.230 nan 0.000 0.435 95 D N -0.052 120.356 120.400 0.012 0.000 2.144 95 D HA -0.172 4.464 4.640 -0.007 0.000 0.199 95 D C 1.760 178.043 176.300 -0.029 0.000 0.984 95 D CA 1.086 55.119 54.000 0.054 0.000 0.834 95 D CB -0.137 40.721 40.800 0.096 0.000 0.955 95 D HN 0.270 nan 8.370 nan 0.000 0.465 96 D N -0.216 120.170 120.400 -0.024 0.000 2.144 96 D HA -0.086 4.550 4.640 -0.007 0.000 0.200 96 D C 2.185 178.455 176.300 -0.049 0.000 0.978 96 D CA 0.446 54.460 54.000 0.025 0.000 0.833 96 D CB -0.388 40.488 40.800 0.127 0.000 0.961 96 D HN 0.203 nan 8.370 nan 0.000 0.470 97 C N 0.150 119.377 119.300 -0.122 0.000 2.432 97 C HA -0.147 4.309 4.460 -0.007 0.000 0.277 97 C C 2.588 177.475 174.990 -0.171 0.000 1.249 97 C CA 0.641 59.574 59.018 -0.141 0.000 1.725 97 C CB -1.156 26.491 27.740 -0.155 0.000 2.028 97 C HN 0.461 nan 8.230 nan 0.000 0.477 98 H N 0.643 119.475 119.070 -0.397 0.000 2.319 98 H HA -0.133 4.419 4.556 -0.007 0.000 0.299 98 H C 2.020 177.177 175.328 -0.285 0.000 1.092 98 H CA 1.961 57.694 56.048 -0.526 0.000 1.302 98 H CB -0.548 28.542 29.762 -1.120 0.000 1.373 98 H HN 0.442 nan 8.280 nan 0.000 0.497 99 L N -0.277 120.782 121.223 -0.273 0.000 2.042 99 L HA -0.161 4.175 4.340 -0.007 0.000 0.210 99 L C 1.884 178.638 176.870 -0.193 0.000 1.076 99 L CA 1.570 56.276 54.840 -0.223 0.000 0.749 99 L CB -0.217 41.799 42.059 -0.073 0.000 0.893 99 L HN 0.349 nan 8.230 nan 0.000 0.432 100 L N -0.182 120.951 121.223 -0.149 0.000 2.552 100 L HA 0.101 4.437 4.340 -0.007 0.000 0.227 100 L C 1.439 178.223 176.870 -0.144 0.000 1.146 100 L CA 0.561 55.322 54.840 -0.131 0.000 0.858 100 L CB -0.571 41.396 42.059 -0.153 0.000 0.969 100 L HN 0.579 nan 8.230 nan 0.000 0.451 101 G N 0.516 109.202 108.800 -0.189 0.000 2.176 101 G HA2 -0.286 3.669 3.960 -0.007 0.000 0.252 101 G HA3 -0.286 3.669 3.960 -0.007 0.000 0.252 101 G C 0.376 175.219 174.900 -0.095 0.000 1.024 101 G CA 0.098 45.106 45.100 -0.153 0.000 0.755 101 G HN 0.510 nan 8.290 nan 0.000 0.507 102 A N 0.562 123.323 122.820 -0.098 0.000 2.492 102 A HA 0.625 4.941 4.320 -0.007 0.000 0.254 102 A C 0.124 177.691 177.584 -0.028 0.000 1.091 102 A CA -0.263 51.734 52.037 -0.067 0.000 0.768 102 A CB 0.601 19.556 19.000 -0.074 0.000 1.028 102 A HN 0.236 nan 8.150 nan 0.000 0.498 103 P HA 0.073 nan 4.420 nan 0.000 0.230 103 P C -0.074 177.240 177.300 0.024 0.000 1.168 103 P CA 0.686 63.792 63.100 0.011 0.000 0.793 103 P CB 0.201 31.906 31.700 0.009 0.000 0.851 104 V N 0.367 120.278 119.914 -0.005 0.000 2.888 104 V HA 0.389 4.505 4.120 -0.007 0.000 0.309 104 V C -1.210 174.889 176.094 0.009 0.000 1.114 104 V CA -0.723 61.570 62.300 -0.011 0.000 0.940 104 V CB 2.529 34.283 31.823 -0.115 0.000 1.021 104 V HN -0.111 nan 8.190 nan 0.000 0.426 105 F N 4.108 123.961 119.950 -0.162 0.000 2.382 105 F HA 0.868 5.391 4.527 -0.007 0.000 0.361 105 F C 0.087 175.723 175.800 -0.272 0.000 1.109 105 F CA -0.549 57.312 58.000 -0.233 0.000 1.031 105 F CB 0.771 39.602 39.000 -0.281 0.000 1.234 105 F HN 0.689 nan 8.300 nan 0.000 0.445 106 A N 3.499 125.989 122.820 -0.550 0.000 2.464 106 A HA 1.004 5.319 4.320 -0.007 0.000 0.268 106 A C 0.419 177.700 177.584 -0.504 0.000 1.244 106 A CA -0.289 51.466 52.037 -0.470 0.000 0.871 106 A CB 0.578 19.438 19.000 -0.234 0.000 1.400 106 A HN 1.918 nan 8.150 nan 0.000 0.455 107 G N -1.894 106.716 108.800 -0.316 0.000 2.482 107 G HA2 0.066 4.022 3.960 -0.007 0.000 0.214 107 G HA3 0.066 4.022 3.960 -0.007 0.000 0.214 107 G C -0.698 174.025 174.900 -0.294 0.000 1.271 107 G CA -0.232 44.684 45.100 -0.307 0.000 0.944 107 G HN 1.167 nan 8.290 nan 0.000 0.568 108 L N 2.647 123.642 121.223 -0.380 0.000 2.423 108 L HA 0.314 4.649 4.340 -0.007 0.000 0.249 108 L C 2.174 178.801 176.870 -0.405 0.000 1.276 108 L CA 1.344 55.927 54.840 -0.427 0.000 1.199 108 L CB -0.851 40.948 42.059 -0.435 0.000 1.407 108 L HN 0.939 nan 8.230 nan 0.000 0.410 109 T N -2.955 111.434 114.554 -0.274 0.000 3.129 109 T HA 0.014 4.360 4.350 -0.007 0.000 0.251 109 T C 0.910 175.552 174.700 -0.096 0.000 1.117 109 T CA 0.009 61.946 62.100 -0.273 0.000 1.034 109 T CB -0.323 68.241 68.868 -0.506 0.000 0.968 109 T HN 0.352 nan 8.240 nan 0.000 0.526 110 F N 0.209 119.984 119.950 -0.292 0.000 2.838 110 F HA 0.648 5.171 4.527 -0.007 0.000 0.329 110 F C 0.136 175.866 175.800 -0.116 0.000 1.116 110 F CA -2.119 55.771 58.000 -0.184 0.000 1.155 110 F CB -0.404 38.532 39.000 -0.107 0.000 1.106 110 F HN 0.427 nan 8.300 nan 0.000 0.538 111 C N -0.420 118.468 119.300 -0.687 0.000 3.295 111 C HA 0.886 5.342 4.460 -0.007 0.000 0.341 111 C C -0.113 174.720 174.990 -0.263 0.000 1.418 111 C CA -0.965 57.799 59.018 -0.424 0.000 1.240 111 C CB 0.928 28.279 27.740 -0.647 0.000 1.562 111 C HN 0.660 nan 8.230 nan 0.000 0.457 112 A N 0.011 122.791 122.820 -0.067 0.000 2.354 112 A HA 0.739 5.055 4.320 -0.007 0.000 0.269 112 A C -1.086 176.563 177.584 0.109 0.000 1.109 112 A CA 0.000 52.062 52.037 0.042 0.000 0.800 112 A CB 0.343 19.399 19.000 0.093 0.000 1.045 112 A HN 1.679 nan 8.150 nan 0.000 0.489 113 W N 4.270 125.524 121.300 -0.076 0.000 3.129 113 W HA 0.603 5.260 4.660 -0.005 0.000 0.333 113 W C -2.616 173.896 176.519 -0.012 0.000 1.141 113 W CA -1.629 55.684 57.345 -0.053 0.000 1.224 113 W CB 1.631 31.031 29.460 -0.099 0.000 1.393 113 W HN 0.583 nan 8.180 nan 0.000 0.499 114 P HA 0.334 nan 4.420 nan 0.000 0.282 114 P C -1.753 175.438 177.300 -0.182 0.000 1.259 114 P CA -0.263 62.390 63.100 -0.744 0.000 0.826 114 P CB 2.375 33.557 31.700 -0.864 0.000 1.064 115 Q N 0.255 120.065 119.800 0.016 0.000 2.426 115 Q HA 0.443 4.779 4.340 -0.007 0.000 0.278 115 Q C -1.526 174.582 176.000 0.179 0.000 1.007 115 Q CA -0.513 55.359 55.803 0.115 0.000 0.850 115 Q CB 1.933 30.801 28.738 0.217 0.000 1.427 115 Q HN 0.428 nan 8.270 nan 0.000 0.391 116 S N 2.885 118.590 115.700 0.008 0.000 2.593 116 S HA 0.649 5.115 4.470 -0.007 0.000 0.297 116 S C -2.572 171.672 174.600 -0.593 0.000 1.112 116 S CA -1.096 56.989 58.200 -0.191 0.000 1.043 116 S CB 1.549 64.667 63.200 -0.136 0.000 1.054 116 S HN 0.507 nan 8.310 nan 0.000 0.516 117 P HA 0.260 nan 4.420 nan 0.000 0.269 117 P C -2.541 174.294 177.300 -0.776 0.000 1.215 117 P CA -0.965 61.146 63.100 -1.648 0.000 0.780 117 P CB -0.489 30.305 31.700 -1.511 0.000 0.898 118 P HA 0.071 nan 4.420 nan 0.000 0.267 118 P C 0.887 178.038 177.300 -0.248 0.000 1.200 118 P CA 0.125 63.051 63.100 -0.289 0.000 0.772 118 P CB 0.297 31.909 31.700 -0.148 0.000 0.855 119 L N 1.455 122.588 121.223 -0.150 0.000 2.187 119 L HA -0.182 4.154 4.340 -0.007 0.000 0.213 119 L C 1.362 178.177 176.870 -0.092 0.000 1.100 119 L CA 1.590 56.360 54.840 -0.116 0.000 0.765 119 L CB -0.702 41.313 42.059 -0.074 0.000 0.904 119 L HN 0.491 nan 8.230 nan 0.000 0.437 120 D N -1.937 118.422 120.400 -0.068 0.000 2.363 120 D HA -0.028 4.608 4.640 -0.007 0.000 0.214 120 D C 0.916 177.200 176.300 -0.027 0.000 1.093 120 D CA -0.152 53.828 54.000 -0.032 0.000 0.837 120 D CB 0.014 40.815 40.800 0.002 0.000 0.948 120 D HN 0.023 nan 8.370 nan 0.000 0.507 121 M N 1.384 120.928 119.600 -0.093 0.000 2.307 121 M HA 0.048 4.524 4.480 -0.007 0.000 0.346 121 M C 0.192 176.458 176.300 -0.056 0.000 1.552 121 M CA 0.265 55.505 55.300 -0.100 0.000 1.116 121 M CB 0.856 33.238 32.600 -0.364 0.000 1.889 121 M HN -0.182 nan 8.290 nan 0.000 0.460 122 K N 2.697 123.112 120.400 0.024 0.000 2.240 122 K HA 0.146 4.462 4.320 -0.007 0.000 0.202 122 K C -0.076 176.559 176.600 0.059 0.000 1.053 122 K CA 0.614 56.918 56.287 0.029 0.000 0.973 122 K CB 0.115 32.638 32.500 0.038 0.000 0.924 122 K HN 0.596 nan 8.250 nan 0.000 0.477 123 D N 1.278 121.744 120.400 0.111 0.000 2.391 123 D HA 0.100 4.736 4.640 -0.007 0.000 0.245 123 D C 0.439 176.884 176.300 0.241 0.000 1.069 123 D CA -0.250 53.836 54.000 0.143 0.000 0.831 123 D CB 1.508 42.384 40.800 0.127 0.000 1.204 123 D HN 0.030 nan 8.370 nan 0.000 0.503 124 K N 3.157 123.709 120.400 0.252 0.000 2.393 124 K HA 0.040 4.356 4.320 -0.007 0.000 0.193 124 K C 1.518 178.320 176.600 0.336 0.000 1.026 124 K CA -0.207 56.310 56.287 0.385 0.000 1.064 124 K CB 0.380 33.134 32.500 0.423 0.000 0.833 124 K HN 0.053 nan 8.250 nan 0.000 0.521 125 R N 2.253 122.887 120.500 0.223 0.000 2.103 125 R HA -0.051 4.285 4.340 -0.007 0.000 0.242 125 R C -1.001 175.392 176.300 0.155 0.000 1.142 125 R CA 1.301 57.492 56.100 0.153 0.000 0.960 125 R CB -1.454 28.905 30.300 0.099 0.000 0.858 125 R HN 0.233 nan 8.270 nan 0.000 0.439 126 P HA -0.113 nan 4.420 nan 0.000 0.216 126 P C 0.714 178.054 177.300 0.066 0.000 1.150 126 P CA 1.312 64.463 63.100 0.086 0.000 0.837 126 P CB -0.172 31.561 31.700 0.055 0.000 0.786 127 Y N -1.047 119.323 120.300 0.118 0.000 2.200 127 Y HA -0.144 4.402 4.550 -0.007 0.000 0.290 127 Y C 2.387 178.329 175.900 0.069 0.000 1.137 127 Y CA 0.919 59.090 58.100 0.118 0.000 1.163 127 Y CB -1.439 37.132 38.460 0.186 0.000 0.988 127 Y HN -0.257 nan 8.280 nan 0.000 0.518 128 V N 0.068 120.110 119.914 0.214 0.000 2.343 128 V HA -0.283 3.833 4.120 -0.007 0.000 0.247 128 V C 1.837 177.954 176.094 0.040 0.000 1.051 128 V CA 2.096 64.495 62.300 0.163 0.000 1.036 128 V CB -0.559 31.341 31.823 0.129 0.000 0.654 128 V HN 0.343 nan 8.190 nan 0.000 0.451 129 D N -0.156 120.247 120.400 0.005 0.000 2.123 129 D HA -0.141 4.494 4.640 -0.007 0.000 0.196 129 D C 2.436 178.703 176.300 -0.056 0.000 0.992 129 D CA 1.208 55.169 54.000 -0.066 0.000 0.833 129 D CB -0.265 40.511 40.800 -0.041 0.000 0.954 129 D HN 0.355 nan 8.370 nan 0.000 0.455 130 R N 0.425 120.923 120.500 -0.004 0.000 2.081 130 R HA -0.050 4.285 4.340 -0.007 0.000 0.235 130 R C 2.259 178.597 176.300 0.063 0.000 1.131 130 R CA 1.225 57.328 56.100 0.004 0.000 0.960 130 R CB -0.269 30.028 30.300 -0.004 0.000 0.856 130 R HN 0.105 nan 8.270 nan 0.000 0.436 131 A N 1.141 124.068 122.820 0.178 0.000 1.933 131 A HA -0.140 4.175 4.320 -0.007 0.000 0.218 131 A C 2.132 179.919 177.584 0.339 0.000 1.175 131 A CA 1.185 53.464 52.037 0.403 0.000 0.628 131 A CB -0.445 18.936 19.000 0.635 0.000 0.814 131 A HN 0.185 nan 8.150 nan 0.000 0.444 132 I N -0.465 120.051 120.570 -0.090 0.000 2.179 132 I HA -0.218 3.948 4.170 -0.007 0.000 0.242 132 I C 2.472 178.506 176.117 -0.140 0.000 1.088 132 I CA 1.295 62.352 61.300 -0.406 0.000 1.357 132 I CB -0.334 37.286 38.000 -0.633 0.000 1.051 132 I HN 0.255 nan 8.210 nan 0.000 0.409 133 E N 0.617 120.751 120.200 -0.111 0.000 2.110 133 E HA -0.150 4.196 4.350 -0.007 0.000 0.193 133 E C 2.397 178.929 176.600 -0.113 0.000 0.988 133 E CA 1.196 57.536 56.400 -0.100 0.000 0.804 133 E CB -0.265 29.381 29.700 -0.090 0.000 0.745 133 E HN 0.367 nan 8.360 nan 0.000 0.458 134 S N 0.436 116.057 115.700 -0.131 0.000 2.368 134 S HA -0.112 4.354 4.470 -0.007 0.000 0.225 134 S C 2.227 176.641 174.600 -0.311 0.000 1.030 134 S CA 1.065 59.042 58.200 -0.371 0.000 0.999 134 S CB -0.178 62.621 63.200 -0.669 0.000 0.844 134 S HN 0.063 nan 8.310 nan 0.000 0.459 135 V N 1.839 121.776 119.914 0.038 0.000 2.358 135 V HA -0.139 3.976 4.120 -0.007 0.000 0.246 135 V C 2.319 178.376 176.094 -0.062 0.000 1.047 135 V CA 1.576 63.958 62.300 0.136 0.000 1.035 135 V CB -0.601 31.387 31.823 0.275 0.000 0.658 135 V HN 0.373 nan 8.190 nan 0.000 0.452 136 R N -0.211 120.247 120.500 -0.070 0.000 2.193 136 R HA -0.090 4.246 4.340 -0.007 0.000 0.229 136 R C 2.357 178.602 176.300 -0.092 0.000 1.110 136 R CA 1.030 57.077 56.100 -0.089 0.000 0.988 136 R CB -0.259 29.989 30.300 -0.087 0.000 0.871 136 R HN 0.501 nan 8.270 nan 0.000 0.458 137 R N 0.032 120.468 120.500 -0.107 0.000 2.236 137 R HA -0.027 4.309 4.340 -0.007 0.000 0.208 137 R C 1.846 178.098 176.300 -0.079 0.000 1.036 137 R CA 1.117 57.156 56.100 -0.102 0.000 1.001 137 R CB 0.337 30.556 30.300 -0.136 0.000 0.896 137 R HN 0.208 nan 8.270 nan 0.000 0.464 138 V N -3.353 116.523 119.914 -0.063 0.000 3.548 138 V HA 0.143 4.259 4.120 -0.007 0.000 0.279 138 V C 1.583 177.660 176.094 -0.028 0.000 1.446 138 V CA -0.044 62.250 62.300 -0.010 0.000 1.023 138 V CB 0.087 31.980 31.823 0.117 0.000 0.820 138 V HN -0.012 nan 8.190 nan 0.000 0.438 139 I N 1.742 122.249 120.570 -0.105 0.000 2.335 139 I HA -0.175 3.991 4.170 -0.007 0.000 0.251 139 I C 2.418 178.509 176.117 -0.044 0.000 1.129 139 I CA 2.326 63.556 61.300 -0.118 0.000 1.402 139 I CB -0.323 37.586 38.000 -0.152 0.000 1.069 139 I HN 0.437 nan 8.210 nan 0.000 0.424 140 K N -0.159 120.206 120.400 -0.058 0.000 2.103 140 K HA -0.170 4.146 4.320 -0.007 0.000 0.207 140 K C 1.982 178.527 176.600 -0.091 0.000 1.048 140 K CA 1.891 58.139 56.287 -0.065 0.000 0.930 140 K CB -0.116 32.340 32.500 -0.075 0.000 0.716 140 K HN 0.281 nan 8.250 nan 0.000 0.444 141 V N 1.293 121.145 119.914 -0.103 0.000 2.332 141 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 141 V C 2.482 178.501 176.094 -0.125 0.000 1.055 141 V CA 2.049 64.231 62.300 -0.197 0.000 1.038 141 V CB -0.792 30.946 31.823 -0.141 0.000 0.651 141 V HN 0.527 nan 8.190 nan 0.000 0.450 142 A N -0.364 122.489 122.820 0.054 0.000 1.902 142 A HA -0.235 4.081 4.320 -0.007 0.000 0.217 142 A C 2.161 179.818 177.584 0.123 0.000 1.181 142 A CA 1.852 53.993 52.037 0.173 0.000 0.623 142 A CB -0.466 18.717 19.000 0.305 0.000 0.818 142 A HN 0.635 nan 8.150 nan 0.000 0.443 143 E N 0.038 120.272 120.200 0.056 0.000 2.038 143 E HA -0.211 4.135 4.350 -0.007 0.000 0.195 143 E C 1.508 178.119 176.600 0.019 0.000 1.000 143 E CA 1.314 57.736 56.400 0.038 0.000 0.803 143 E CB -0.290 29.413 29.700 0.005 0.000 0.750 143 E HN 0.522 nan 8.360 nan 0.000 0.448 144 D N -0.119 120.249 120.400 -0.053 0.000 2.178 144 D HA -0.151 4.485 4.640 -0.007 0.000 0.201 144 D C 1.552 177.844 176.300 -0.013 0.000 0.980 144 D CA 1.109 55.055 54.000 -0.089 0.000 0.842 144 D CB -0.224 40.448 40.800 -0.213 0.000 0.948 144 D HN 0.365 nan 8.370 nan 0.000 0.472 145 Y N -0.087 120.188 120.300 -0.041 0.000 2.544 145 Y HA 0.108 4.654 4.550 -0.007 0.000 0.286 145 Y C 1.636 177.554 175.900 0.030 0.000 1.141 145 Y CA 0.004 58.079 58.100 -0.042 0.000 1.299 145 Y CB 0.571 39.003 38.460 -0.045 0.000 1.030 145 Y HN 0.023 nan 8.280 nan 0.000 0.543 146 G N 1.735 110.645 108.800 0.183 0.000 2.198 146 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.257 146 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.257 146 G C -0.300 174.678 174.900 0.130 0.000 1.042 146 G CA 0.053 45.231 45.100 0.129 0.000 0.791 146 G HN 0.319 nan 8.290 nan 0.000 0.502 147 I N 0.750 121.417 120.570 0.161 0.000 2.412 147 I HA 0.395 4.560 4.170 -0.007 0.000 0.296 147 I C 0.587 176.806 176.117 0.170 0.000 0.987 147 I CA -1.340 60.049 61.300 0.148 0.000 1.180 147 I CB 1.380 39.474 38.000 0.157 0.000 1.340 147 I HN -0.121 nan 8.210 nan 0.000 0.455 148 I N 5.713 126.371 120.570 0.147 0.000 2.471 148 I HA -0.002 4.163 4.170 -0.007 0.000 0.286 148 I C -0.435 175.817 176.117 0.226 0.000 1.079 148 I CA -0.054 61.347 61.300 0.168 0.000 1.398 148 I CB 0.256 38.331 38.000 0.125 0.000 1.403 148 I HN 0.466 nan 8.210 nan 0.000 0.530 149 Y N 6.348 126.735 120.300 0.145 0.000 2.595 149 Y HA 0.548 5.094 4.550 -0.007 0.000 0.336 149 Y C 0.321 176.274 175.900 0.088 0.000 0.996 149 Y CA -0.762 57.451 58.100 0.188 0.000 1.260 149 Y CB 0.763 39.350 38.460 0.212 0.000 1.108 149 Y HN 0.635 nan 8.280 nan 0.000 0.509 150 A N 6.413 129.274 122.820 0.069 0.000 2.309 150 A HA 0.631 4.947 4.320 -0.007 0.000 0.298 150 A C -1.107 176.454 177.584 -0.039 0.000 1.165 150 A CA -0.691 51.363 52.037 0.028 0.000 0.821 150 A CB 0.335 19.337 19.000 0.004 0.000 1.102 150 A HN 0.796 nan 8.150 nan 0.000 0.500 151 L N 2.478 123.658 121.223 -0.071 0.000 2.277 151 L HA 0.355 4.690 4.340 -0.007 0.000 0.284 151 L C 0.421 177.201 176.870 -0.149 0.000 1.028 151 L CA -0.250 54.461 54.840 -0.215 0.000 0.835 151 L CB 1.008 42.672 42.059 -0.659 0.000 1.215 151 L HN 0.878 nan 8.230 nan 0.000 0.425 152 E N 2.643 122.834 120.200 -0.016 0.000 2.338 152 E HA 0.263 4.609 4.350 -0.007 0.000 0.272 152 E C -0.983 175.593 176.600 -0.039 0.000 1.029 152 E CA -0.592 55.760 56.400 -0.079 0.000 0.872 152 E CB 1.378 30.985 29.700 -0.156 0.000 1.015 152 E HN 0.308 nan 8.360 nan 0.000 0.417 153 V N 6.474 126.325 119.914 -0.105 0.000 2.348 153 V HA 0.219 4.335 4.120 -0.007 0.000 0.270 153 V C 0.229 176.204 176.094 -0.198 0.000 1.037 153 V CA -0.402 61.836 62.300 -0.104 0.000 0.872 153 V CB 0.595 32.361 31.823 -0.095 0.000 1.002 153 V HN 0.556 nan 8.190 nan 0.000 0.464 154 V N 2.698 122.441 119.914 -0.286 0.000 3.166 154 V HA 0.729 4.845 4.120 -0.007 0.000 0.317 154 V C -0.002 175.927 176.094 -0.274 0.000 1.136 154 V CA -1.221 60.676 62.300 -0.672 0.000 1.035 154 V CB 1.949 33.320 31.823 -0.755 0.000 1.110 154 V HN 0.869 nan 8.190 nan 0.000 0.450 155 N N 1.119 119.748 118.700 -0.119 0.000 2.371 155 N HA 0.126 4.862 4.740 -0.007 0.000 0.243 155 N C 1.014 176.501 175.510 -0.039 0.000 1.287 155 N CA 0.100 53.159 53.050 0.016 0.000 0.911 155 N CB 0.204 38.791 38.487 0.166 0.000 1.142 155 N HN 0.870 nan 8.380 nan 0.000 0.451 156 R N -0.634 119.738 120.500 -0.213 0.000 2.211 156 R HA -0.136 4.200 4.340 -0.007 0.000 0.240 156 R C 0.455 176.586 176.300 -0.282 0.000 1.144 156 R CA 1.419 57.338 56.100 -0.302 0.000 0.992 156 R CB -0.737 29.255 30.300 -0.513 0.000 0.869 156 R HN 0.558 nan 8.270 nan 0.000 0.462 157 F N 1.121 121.131 119.950 0.100 0.000 2.664 157 F HA 0.197 4.720 4.527 -0.008 0.000 0.296 157 F C 1.794 177.661 175.800 0.112 0.000 1.125 157 F CA 0.447 58.506 58.000 0.099 0.000 1.444 157 F CB 0.129 39.192 39.000 0.106 0.000 1.114 157 F HN 0.033 nan 8.300 nan 0.000 0.576 158 E N -1.327 119.050 120.200 0.295 0.000 2.389 158 E HA 0.078 4.423 4.350 -0.007 0.000 0.199 158 E C 0.806 177.556 176.600 0.250 0.000 0.978 158 E CA 0.224 56.782 56.400 0.264 0.000 0.912 158 E CB 0.570 30.543 29.700 0.455 0.000 0.907 158 E HN 0.121 nan 8.360 nan 0.000 0.494 159 Q N -1.299 118.632 119.800 0.219 0.000 2.737 159 Q HA 0.158 4.494 4.340 -0.007 0.000 0.307 159 Q C -1.208 174.955 176.000 0.271 0.000 0.905 159 Q CA -0.508 55.431 55.803 0.226 0.000 0.753 159 Q CB 1.265 30.035 28.738 0.054 0.000 1.463 159 Q HN 0.283 nan 8.270 nan 0.000 0.455 160 W N 0.263 121.553 121.300 -0.018 0.000 1.583 160 W HA 0.235 4.892 4.660 -0.005 0.000 0.214 160 W C 0.219 176.747 176.519 0.015 0.000 0.808 160 W CA 0.020 57.349 57.345 -0.027 0.000 0.964 160 W CB -0.298 29.129 29.460 -0.055 0.000 0.909 160 W HN 0.400 nan 8.180 nan 0.000 0.503 161 L N 1.637 122.575 121.223 -0.474 0.000 2.068 161 L HA 0.078 4.413 4.340 -0.007 0.000 0.204 161 L C 0.433 177.288 176.870 -0.025 0.000 1.076 161 L CA 1.429 56.083 54.840 -0.310 0.000 0.753 161 L CB -0.346 41.541 42.059 -0.285 0.000 0.910 161 L HN -0.167 nan 8.230 nan 0.000 0.439 162 C N 0.191 119.500 119.300 0.014 0.000 2.534 162 C HA 0.224 4.680 4.460 -0.007 0.000 0.309 162 C C 0.997 175.981 174.990 -0.010 0.000 1.072 162 C CA -0.855 58.172 59.018 0.015 0.000 1.441 162 C CB 0.077 27.798 27.740 -0.031 0.000 1.906 162 C HN 0.356 nan 8.230 nan 0.000 0.429 163 N N 1.143 119.830 118.700 -0.021 0.000 2.325 163 N HA 0.042 4.778 4.740 -0.007 0.000 0.182 163 N C -0.097 175.376 175.510 -0.062 0.000 1.088 163 N CA 0.316 53.338 53.050 -0.047 0.000 0.879 163 N CB 0.431 38.889 38.487 -0.049 0.000 0.983 163 N HN 0.833 nan 8.380 nan 0.000 0.471 164 D N -1.299 119.069 120.400 -0.054 0.000 2.559 164 D HA 0.345 4.981 4.640 -0.007 0.000 0.250 164 D C 0.555 176.822 176.300 -0.055 0.000 1.135 164 D CA -0.881 53.082 54.000 -0.062 0.000 0.955 164 D CB 0.750 41.512 40.800 -0.064 0.000 1.442 164 D HN -0.129 nan 8.370 nan 0.000 0.471 165 A N 0.707 123.494 122.820 -0.055 0.000 1.917 165 A HA -0.246 4.070 4.320 -0.007 0.000 0.219 165 A C 1.938 179.503 177.584 -0.032 0.000 1.182 165 A CA 2.288 54.299 52.037 -0.043 0.000 0.633 165 A CB -0.820 18.161 19.000 -0.031 0.000 0.819 165 A HN 0.678 nan 8.150 nan 0.000 0.448 166 K N -0.243 120.141 120.400 -0.027 0.000 2.032 166 K HA -0.222 4.094 4.320 -0.007 0.000 0.209 166 K C 1.938 178.535 176.600 -0.005 0.000 1.048 166 K CA 1.873 58.152 56.287 -0.014 0.000 0.927 166 K CB -0.220 32.272 32.500 -0.014 0.000 0.712 166 K HN 0.655 nan 8.250 nan 0.000 0.441 167 E N -0.271 119.925 120.200 -0.006 0.000 2.106 167 E HA -0.171 4.175 4.350 -0.007 0.000 0.192 167 E C 1.968 178.580 176.600 0.019 0.000 0.984 167 E CA 0.964 57.373 56.400 0.015 0.000 0.806 167 E CB -0.084 29.625 29.700 0.016 0.000 0.750 167 E HN 0.443 nan 8.360 nan 0.000 0.458 168 A N 1.164 123.961 122.820 -0.039 0.000 1.930 168 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 168 A C 2.155 179.720 177.584 -0.032 0.000 1.175 168 A CA 0.914 52.888 52.037 -0.105 0.000 0.627 168 A CB -0.502 18.401 19.000 -0.162 0.000 0.815 168 A HN 0.119 nan 8.150 nan 0.000 0.443 169 I N -0.165 120.398 120.570 -0.012 0.000 2.226 169 I HA -0.275 3.891 4.170 -0.007 0.000 0.245 169 I C 2.949 179.084 176.117 0.030 0.000 1.100 169 I CA 1.042 62.346 61.300 0.007 0.000 1.374 169 I CB -0.318 37.684 38.000 0.003 0.000 1.057 169 I HN 0.348 nan 8.210 nan 0.000 0.413 170 A N 0.550 123.391 122.820 0.035 0.000 1.933 170 A HA -0.253 4.063 4.320 -0.007 0.000 0.218 170 A C 2.227 179.841 177.584 0.050 0.000 1.175 170 A CA 1.468 53.524 52.037 0.032 0.000 0.628 170 A CB -0.917 18.100 19.000 0.028 0.000 0.814 170 A HN 0.429 nan 8.150 nan 0.000 0.444 171 F N 0.888 120.787 119.950 -0.085 0.000 2.113 171 F HA -0.036 4.486 4.527 -0.007 0.000 0.297 171 F C 2.568 178.304 175.800 -0.106 0.000 1.103 171 F CA 1.101 59.036 58.000 -0.108 0.000 1.248 171 F CB -0.572 38.312 39.000 -0.193 0.000 0.999 171 F HN 0.242 nan 8.300 nan 0.000 0.475 172 A N -0.089 122.872 122.820 0.234 0.000 1.933 172 A HA -0.200 4.115 4.320 -0.007 0.000 0.218 172 A C 1.959 179.574 177.584 0.050 0.000 1.175 172 A CA 2.016 54.132 52.037 0.133 0.000 0.628 172 A CB -1.022 18.014 19.000 0.061 0.000 0.814 172 A HN 0.431 nan 8.150 nan 0.000 0.444 173 D N 0.093 120.508 120.400 0.025 0.000 2.117 173 D HA -0.055 4.581 4.640 -0.007 0.000 0.197 173 D C 2.191 178.470 176.300 -0.034 0.000 0.987 173 D CA 1.534 55.532 54.000 -0.003 0.000 0.829 173 D CB -0.412 40.386 40.800 -0.005 0.000 0.961 173 D HN 0.435 nan 8.370 nan 0.000 0.460 174 A N 0.395 123.172 122.820 -0.072 0.000 1.930 174 A HA -0.102 4.213 4.320 -0.007 0.000 0.217 174 A C 2.460 179.965 177.584 -0.131 0.000 1.175 174 A CA 0.916 52.876 52.037 -0.128 0.000 0.627 174 A CB -0.587 18.279 19.000 -0.224 0.000 0.815 174 A HN 0.148 nan 8.150 nan 0.000 0.443 175 V N 0.255 120.102 119.914 -0.112 0.000 2.515 175 V HA -0.175 3.941 4.120 -0.007 0.000 0.250 175 V C 0.988 177.052 176.094 -0.050 0.000 1.058 175 V CA 1.500 63.755 62.300 -0.076 0.000 1.064 175 V CB -1.143 30.681 31.823 0.002 0.000 0.675 175 V HN 0.816 nan 8.190 nan 0.000 0.461 176 D N 0.571 120.953 120.400 -0.031 0.000 3.038 176 D HA -0.184 4.451 4.640 -0.007 0.000 0.229 176 D C -0.236 176.054 176.300 -0.017 0.000 1.182 176 D CA 0.978 54.965 54.000 -0.022 0.000 0.852 176 D CB -0.840 39.942 40.800 -0.031 0.000 0.932 176 D HN 0.539 nan 8.370 nan 0.000 0.406 177 S N 1.764 117.462 115.700 -0.003 0.000 2.536 177 S HA 0.682 5.148 4.470 -0.007 0.000 0.271 177 S C -2.183 172.431 174.600 0.022 0.000 1.134 177 S CA -1.089 57.112 58.200 0.002 0.000 0.897 177 S CB 1.954 65.147 63.200 -0.010 0.000 1.094 177 S HN -0.027 nan 8.310 nan 0.000 0.473 178 P HA 0.120 nan 4.420 nan 0.000 0.225 178 P C 0.845 178.181 177.300 0.059 0.000 1.148 178 P CA 0.989 64.111 63.100 0.038 0.000 0.779 178 P CB 0.146 31.864 31.700 0.031 0.000 0.780 179 A N -2.024 120.836 122.820 0.068 0.000 2.169 179 A HA 0.056 4.372 4.320 -0.007 0.000 0.210 179 A C 0.936 178.609 177.584 0.148 0.000 1.168 179 A CA 0.056 52.159 52.037 0.110 0.000 0.813 179 A CB -0.772 18.301 19.000 0.122 0.000 0.861 179 A HN 0.302 nan 8.150 nan 0.000 0.481 180 C N 2.368 121.732 119.300 0.106 0.000 2.373 180 C HA 0.599 5.055 4.460 -0.007 0.000 0.354 180 C C -0.177 174.878 174.990 0.108 0.000 1.249 180 C CA -0.707 58.385 59.018 0.123 0.000 1.784 180 C CB -0.881 26.896 27.740 0.061 0.000 2.408 180 C HN 0.387 nan 8.230 nan 0.000 0.542 181 K N 4.062 124.536 120.400 0.124 0.000 2.378 181 K HA 0.668 4.984 4.320 -0.007 0.000 0.244 181 K C -0.863 175.763 176.600 0.042 0.000 1.039 181 K CA -0.588 55.753 56.287 0.089 0.000 0.863 181 K CB 1.574 34.146 32.500 0.120 0.000 1.326 181 K HN 0.429 nan 8.250 nan 0.000 0.460 182 V N 1.026 120.953 119.914 0.022 0.000 2.713 182 V HA 0.349 4.465 4.120 -0.007 0.000 0.307 182 V C -0.198 175.889 176.094 -0.012 0.000 1.052 182 V CA -0.678 61.602 62.300 -0.033 0.000 0.967 182 V CB 1.581 33.379 31.823 -0.042 0.000 1.019 182 V HN 0.632 nan 8.190 nan 0.000 0.459 183 Q N 3.095 122.859 119.800 -0.061 0.000 2.292 183 Q HA 0.597 4.933 4.340 -0.007 0.000 0.270 183 Q C -1.910 174.000 176.000 -0.150 0.000 1.024 183 Q CA -0.533 55.222 55.803 -0.080 0.000 0.768 183 Q CB 1.808 30.491 28.738 -0.091 0.000 1.250 183 Q HN 0.701 nan 8.270 nan 0.000 0.447 184 L N 2.054 123.160 121.223 -0.195 0.000 2.358 184 L HA 0.612 4.948 4.340 -0.007 0.000 0.268 184 L C -0.436 176.096 176.870 -0.564 0.000 1.032 184 L CA -0.829 53.845 54.840 -0.277 0.000 0.805 184 L CB 1.623 43.603 42.059 -0.131 0.000 1.253 184 L HN 0.662 nan 8.230 nan 0.000 0.452 185 D N -0.530 119.659 120.400 -0.351 0.000 2.736 185 D HA 0.106 4.742 4.640 -0.007 0.000 0.243 185 D C 0.807 177.036 176.300 -0.118 0.000 1.304 185 D CA -0.253 53.611 54.000 -0.227 0.000 0.934 185 D CB 2.021 42.931 40.800 0.183 0.000 1.382 185 D HN 0.673 nan 8.370 nan 0.000 0.571 186 T N 1.405 115.887 114.554 -0.121 0.000 2.778 186 T HA -0.214 4.131 4.350 -0.007 0.000 0.269 186 T C 1.846 176.639 174.700 0.155 0.000 1.050 186 T CA 0.803 62.961 62.100 0.097 0.000 1.137 186 T CB -0.460 68.475 68.868 0.111 0.000 0.860 186 T HN 0.394 nan 8.240 nan 0.000 0.468 187 F N 2.478 122.402 119.950 -0.042 0.000 2.102 187 F HA -0.078 4.444 4.527 -0.008 0.000 0.298 187 F C 2.495 178.221 175.800 -0.124 0.000 1.105 187 F CA 1.425 59.360 58.000 -0.108 0.000 1.239 187 F CB -0.563 38.290 39.000 -0.245 0.000 0.991 187 F HN 0.204 nan 8.300 nan 0.000 0.474 188 H N -0.217 118.753 119.070 -0.167 0.000 2.428 188 H HA -0.036 4.515 4.556 -0.007 0.000 0.296 188 H C 2.335 177.522 175.328 -0.235 0.000 1.062 188 H CA 1.732 57.616 56.048 -0.273 0.000 1.350 188 H CB -0.550 29.171 29.762 -0.068 0.000 1.403 188 H HN 0.362 nan 8.280 nan 0.000 0.533 189 M N 0.483 120.047 119.600 -0.060 0.000 2.159 189 M HA -0.162 4.314 4.480 -0.007 0.000 0.263 189 M C 2.111 178.197 176.300 -0.356 0.000 1.063 189 M CA 1.301 56.494 55.300 -0.179 0.000 1.110 189 M CB -0.250 32.295 32.600 -0.091 0.000 1.374 189 M HN 0.109 nan 8.290 nan 0.000 0.411 190 N N 0.794 119.379 118.700 -0.192 0.000 2.364 190 N HA -0.097 4.639 4.740 -0.007 0.000 0.183 190 N C 1.187 176.581 175.510 -0.194 0.000 1.022 190 N CA 1.218 54.184 53.050 -0.141 0.000 0.883 190 N CB -0.055 38.477 38.487 0.074 0.000 0.965 190 N HN 0.366 nan 8.380 nan 0.000 0.438 191 I N -0.755 119.679 120.570 -0.226 0.000 3.081 191 I HA 0.039 4.205 4.170 -0.007 0.000 0.274 191 I C 1.512 177.541 176.117 -0.146 0.000 1.178 191 I CA 0.461 61.666 61.300 -0.159 0.000 1.460 191 I CB 0.104 38.014 38.000 -0.151 0.000 1.137 191 I HN 0.041 nan 8.210 nan 0.000 0.443 192 E N 0.330 120.426 120.200 -0.174 0.000 2.372 192 E HA 0.131 4.477 4.350 -0.007 0.000 0.201 192 E C 0.265 176.760 176.600 -0.175 0.000 0.938 192 E CA 0.317 56.624 56.400 -0.154 0.000 0.944 192 E CB 0.365 29.989 29.700 -0.127 0.000 0.937 192 E HN 0.330 nan 8.360 nan 0.000 0.495 193 E N 1.226 121.273 120.200 -0.256 0.000 2.249 193 E HA 0.161 4.507 4.350 -0.007 0.000 0.280 193 E C 0.579 177.008 176.600 -0.285 0.000 1.016 193 E CA -0.090 56.147 56.400 -0.272 0.000 0.830 193 E CB 1.553 31.046 29.700 -0.346 0.000 1.081 193 E HN -0.129 nan 8.360 nan 0.000 0.395 194 T N 1.064 115.508 114.554 -0.183 0.000 2.904 194 T HA -0.082 4.264 4.350 -0.007 0.000 0.267 194 T C 0.899 175.511 174.700 -0.147 0.000 1.059 194 T CA 1.093 63.109 62.100 -0.139 0.000 1.137 194 T CB 0.161 68.980 68.868 -0.082 0.000 0.879 194 T HN 0.342 nan 8.240 nan 0.000 0.467 195 S N -0.502 115.105 115.700 -0.156 0.000 2.672 195 S HA 0.454 4.920 4.470 -0.007 0.000 0.291 195 S C 0.258 174.799 174.600 -0.098 0.000 1.145 195 S CA -0.804 57.344 58.200 -0.087 0.000 1.013 195 S CB 0.357 63.547 63.200 -0.016 0.000 1.017 195 S HN 0.134 nan 8.310 nan 0.000 0.487 196 F N 3.356 123.282 119.950 -0.039 0.000 2.102 196 F HA 0.027 4.550 4.527 -0.007 0.000 0.298 196 F C 2.617 178.405 175.800 -0.020 0.000 1.105 196 F CA 1.696 59.674 58.000 -0.036 0.000 1.239 196 F CB -0.230 38.734 39.000 -0.060 0.000 0.991 196 F HN 0.599 nan 8.300 nan 0.000 0.474 197 R N 0.652 121.263 120.500 0.184 0.000 2.080 197 R HA -0.186 4.149 4.340 -0.007 0.000 0.236 197 R C 1.847 178.179 176.300 0.053 0.000 1.137 197 R CA 2.209 58.365 56.100 0.093 0.000 0.943 197 R CB -0.461 29.882 30.300 0.071 0.000 0.846 197 R HN 0.144 nan 8.270 nan 0.000 0.431 198 D N 0.112 120.533 120.400 0.035 0.000 2.144 198 D HA -0.134 4.502 4.640 -0.007 0.000 0.199 198 D C 1.702 178.005 176.300 0.005 0.000 0.984 198 D CA 1.490 55.497 54.000 0.012 0.000 0.834 198 D CB -0.258 40.541 40.800 -0.002 0.000 0.955 198 D HN 0.440 nan 8.370 nan 0.000 0.465 199 A N 0.912 123.732 122.820 0.001 0.000 1.898 199 A HA -0.126 4.189 4.320 -0.007 0.000 0.216 199 A C 2.174 179.771 177.584 0.021 0.000 1.181 199 A CA 0.775 52.809 52.037 -0.006 0.000 0.620 199 A CB -0.400 18.581 19.000 -0.033 0.000 0.819 199 A HN 0.103 nan 8.150 nan 0.000 0.442 200 I N 0.100 120.698 120.570 0.046 0.000 2.252 200 I HA -0.185 3.980 4.170 -0.007 0.000 0.245 200 I C 2.438 178.560 176.117 0.008 0.000 1.102 200 I CA 1.110 62.431 61.300 0.035 0.000 1.385 200 I CB -1.326 36.687 38.000 0.022 0.000 1.064 200 I HN 0.293 nan 8.210 nan 0.000 0.414 201 L N 0.752 121.983 121.223 0.012 0.000 2.083 201 L HA -0.176 4.160 4.340 -0.007 0.000 0.209 201 L C 2.711 179.588 176.870 0.011 0.000 1.083 201 L CA 1.278 56.124 54.840 0.011 0.000 0.752 201 L CB -0.755 41.312 42.059 0.014 0.000 0.899 201 L HN 0.179 nan 8.230 nan 0.000 0.433 202 A N -1.147 121.678 122.820 0.008 0.000 2.070 202 A HA -0.191 4.125 4.320 -0.007 0.000 0.220 202 A C 2.068 179.657 177.584 0.009 0.000 1.159 202 A CA 1.466 53.507 52.037 0.006 0.000 0.656 202 A CB -0.879 18.121 19.000 -0.000 0.000 0.800 202 A HN 0.585 nan 8.150 nan 0.000 0.453 203 C N -0.065 119.240 119.300 0.010 0.000 2.673 203 C HA 0.213 4.669 4.460 -0.007 0.000 0.274 203 C C 1.114 176.119 174.990 0.026 0.000 1.276 203 C CA -0.718 58.308 59.018 0.013 0.000 1.701 203 C CB -1.896 25.847 27.740 0.005 0.000 1.836 203 C HN 0.547 nan 8.230 nan 0.000 0.596 204 K N 1.211 121.627 120.400 0.027 0.000 2.491 204 K HA 0.231 4.547 4.320 -0.007 0.000 0.279 204 K C 1.305 177.934 176.600 0.049 0.000 1.026 204 K CA 1.270 57.581 56.287 0.040 0.000 1.070 204 K CB -0.135 32.383 32.500 0.031 0.000 0.887 204 K HN 0.534 nan 8.250 nan 0.000 0.481 205 G N 3.758 112.601 108.800 0.071 0.000 2.168 205 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.263 205 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.263 205 G C 0.314 175.258 174.900 0.074 0.000 0.977 205 G CA 0.873 46.015 45.100 0.070 0.000 0.659 205 G HN 0.733 nan 8.290 nan 0.000 0.533 206 K N -1.399 119.047 120.400 0.078 0.000 2.533 206 K HA 0.368 4.684 4.320 -0.007 0.000 0.202 206 K C 0.304 176.956 176.600 0.085 0.000 1.096 206 K CA -0.435 55.896 56.287 0.072 0.000 1.056 206 K CB 0.765 33.292 32.500 0.045 0.000 0.890 206 K HN 0.291 nan 8.250 nan 0.000 0.552 207 M N 0.708 120.381 119.600 0.122 0.000 2.084 207 M HA 0.238 4.713 4.480 -0.007 0.000 0.351 207 M C 0.775 177.244 176.300 0.282 0.000 1.240 207 M CA 0.094 55.466 55.300 0.119 0.000 1.083 207 M CB 1.318 33.895 32.600 -0.038 0.000 1.593 207 M HN 0.161 nan 8.290 nan 0.000 0.463 208 G N 2.294 111.231 108.800 0.228 0.000 2.833 208 G HA2 0.093 4.049 3.960 -0.007 0.000 0.210 208 G HA3 0.093 4.049 3.960 -0.007 0.000 0.210 208 G C -0.223 174.903 174.900 0.376 0.000 1.139 208 G CA 0.179 45.443 45.100 0.273 0.000 0.771 208 G HN 0.665 nan 8.290 nan 0.000 0.535 209 H N -1.766 117.422 119.070 0.196 0.000 3.003 209 H HA 0.615 5.167 4.556 -0.007 0.000 0.327 209 H C -2.426 172.995 175.328 0.154 0.000 1.353 209 H CA -1.877 54.290 56.048 0.199 0.000 1.142 209 H CB 1.573 31.353 29.762 0.030 0.000 1.864 209 H HN -0.086 nan 8.280 nan 0.000 0.529 210 F N 2.103 121.755 119.950 -0.498 0.000 2.604 210 F HA 0.388 4.911 4.527 -0.007 0.000 0.316 210 F C -1.280 174.327 175.800 -0.322 0.000 1.136 210 F CA -0.254 57.516 58.000 -0.384 0.000 0.989 210 F CB 1.375 40.209 39.000 -0.277 0.000 1.258 210 F HN 0.649 nan 8.300 nan 0.000 0.451 211 H N 5.722 124.393 119.070 -0.666 0.000 2.457 211 H HA 0.652 5.204 4.556 -0.007 0.000 0.335 211 H C -1.029 174.152 175.328 -0.245 0.000 1.115 211 H CA -1.045 54.787 56.048 -0.361 0.000 1.219 211 H CB 1.928 31.526 29.762 -0.274 0.000 1.471 211 H HN 0.412 nan 8.280 nan 0.000 0.491 212 L N 2.499 123.760 121.223 0.063 0.000 2.322 212 L HA 0.656 4.992 4.340 -0.007 0.000 0.281 212 L C 0.226 177.159 176.870 0.105 0.000 1.014 212 L CA -0.614 54.334 54.840 0.180 0.000 0.815 212 L CB 1.971 44.152 42.059 0.203 0.000 1.247 212 L HN 0.775 nan 8.230 nan 0.000 0.421 213 G N 1.415 110.381 108.800 0.278 0.000 2.655 213 G HA2 0.343 4.298 3.960 -0.007 0.000 0.296 213 G HA3 0.343 4.298 3.960 -0.007 0.000 0.296 213 G C -1.297 173.812 174.900 0.349 0.000 1.485 213 G CA -0.552 44.656 45.100 0.179 0.000 0.869 213 G HN 0.334 nan 8.290 nan 0.000 0.540 214 E N 0.351 120.722 120.200 0.285 0.000 2.421 214 E HA 0.410 4.756 4.350 -0.007 0.000 0.253 214 E C 1.808 178.561 176.600 0.255 0.000 1.277 214 E CA 0.159 56.734 56.400 0.293 0.000 0.968 214 E CB 0.995 30.823 29.700 0.212 0.000 1.040 214 E HN 0.587 nan 8.360 nan 0.000 0.512 215 A N 1.521 124.464 122.820 0.205 0.000 1.986 215 A HA -0.240 4.076 4.320 -0.007 0.000 0.220 215 A C 1.155 178.945 177.584 0.343 0.000 1.171 215 A CA 2.164 54.348 52.037 0.245 0.000 0.640 215 A CB -0.614 18.469 19.000 0.138 0.000 0.811 215 A HN 0.574 nan 8.150 nan 0.000 0.451 216 N N -2.048 116.769 118.700 0.195 0.000 2.273 216 N HA 0.131 4.866 4.740 -0.007 0.000 0.231 216 N C 0.154 175.641 175.510 -0.039 0.000 1.134 216 N CA -0.004 53.113 53.050 0.111 0.000 0.856 216 N CB 0.045 38.570 38.487 0.064 0.000 1.068 216 N HN 0.429 nan 8.380 nan 0.000 0.510 217 R N -1.624 118.824 120.500 -0.088 0.000 3.872 217 R HA -0.150 4.186 4.340 -0.007 0.000 0.341 217 R C -0.877 175.357 176.300 -0.109 0.000 1.172 217 R CA 0.342 56.315 56.100 -0.211 0.000 0.901 217 R CB -2.358 27.721 30.300 -0.367 0.000 1.422 217 R HN 0.227 nan 8.270 nan 0.000 0.523 218 L N 0.657 121.858 121.223 -0.036 0.000 2.431 218 L HA 0.426 4.762 4.340 -0.007 0.000 0.260 218 L C -1.746 175.102 176.870 -0.036 0.000 1.098 218 L CA -1.924 52.895 54.840 -0.034 0.000 0.800 218 L CB 0.169 42.221 42.059 -0.012 0.000 1.210 218 L HN -0.217 nan 8.230 nan 0.000 0.465 219 P HA 0.041 nan 4.420 nan 0.000 0.265 219 P C -2.481 174.744 177.300 -0.123 0.000 1.193 219 P CA -0.683 62.354 63.100 -0.105 0.000 0.765 219 P CB -0.234 31.404 31.700 -0.103 0.000 0.823 220 P HA -0.045 nan 4.420 nan 0.000 0.265 220 P C 0.883 177.758 177.300 -0.709 0.000 1.193 220 P CA 1.050 63.897 63.100 -0.422 0.000 0.765 220 P CB 0.337 31.640 31.700 -0.661 0.000 0.823 221 G N 2.919 111.121 108.800 -0.998 0.000 2.232 221 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.226 221 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.226 221 G C 0.859 175.369 174.900 -0.650 0.000 0.996 221 G CA -0.003 44.106 45.100 -1.651 0.000 0.626 221 G HN 0.534 nan 8.290 nan 0.000 0.509 222 E N 0.441 120.453 120.200 -0.312 0.000 2.442 222 E HA 0.339 4.684 4.350 -0.007 0.000 0.195 222 E C 1.655 178.232 176.600 -0.038 0.000 1.030 222 E CA 0.459 56.772 56.400 -0.145 0.000 0.869 222 E CB 0.392 30.035 29.700 -0.095 0.000 0.857 222 E HN 0.574 nan 8.360 nan 0.000 0.505 223 G N 0.623 109.451 108.800 0.048 0.000 3.217 223 G HA2 0.186 4.141 3.960 -0.007 0.000 0.213 223 G HA3 0.186 4.141 3.960 -0.007 0.000 0.213 223 G C 0.198 175.174 174.900 0.126 0.000 1.294 223 G CA -0.657 44.502 45.100 0.097 0.000 0.987 223 G HN 0.071 nan 8.290 nan 0.000 0.584 224 R N -0.534 120.014 120.500 0.080 0.000 2.393 224 R HA 0.339 4.675 4.340 -0.007 0.000 0.244 224 R C 0.191 176.437 176.300 -0.089 0.000 0.920 224 R CA -0.363 55.753 56.100 0.027 0.000 1.076 224 R CB -0.298 30.012 30.300 0.018 0.000 1.119 224 R HN 0.188 nan 8.270 nan 0.000 0.524 225 L N 3.108 124.195 121.223 -0.227 0.000 2.461 225 L HA 0.188 4.523 4.340 -0.007 0.000 0.272 225 L C -1.610 174.771 176.870 -0.816 0.000 1.197 225 L CA -1.875 52.561 54.840 -0.672 0.000 0.836 225 L CB 0.435 41.807 42.059 -1.144 0.000 1.105 225 L HN -0.030 nan 8.230 nan 0.000 0.477 226 P HA -0.023 nan 4.420 nan 0.000 0.237 226 P C 0.239 177.299 177.300 -0.400 0.000 1.788 226 P CA -0.064 62.770 63.100 -0.443 0.000 1.061 226 P CB -0.207 31.283 31.700 -0.351 0.000 1.967 227 W N 1.021 122.352 121.300 0.052 0.000 2.342 227 W HA -0.149 4.506 4.660 -0.007 0.000 0.297 227 W C 1.882 178.538 176.519 0.229 0.000 1.213 227 W CA 0.662 58.140 57.345 0.221 0.000 1.251 227 W CB -0.769 28.982 29.460 0.484 0.000 1.136 227 W HN 0.196 nan 8.180 nan 0.000 0.526 228 D N 0.032 120.617 120.400 0.310 0.000 2.117 228 D HA -0.218 4.418 4.640 -0.007 0.000 0.197 228 D C 1.835 178.218 176.300 0.139 0.000 0.987 228 D CA 1.674 55.793 54.000 0.198 0.000 0.829 228 D CB -0.538 40.333 40.800 0.119 0.000 0.961 228 D HN 0.368 nan 8.370 nan 0.000 0.460 229 E N 0.363 120.598 120.200 0.060 0.000 2.047 229 E HA -0.137 4.209 4.350 -0.007 0.000 0.191 229 E C 2.368 178.975 176.600 0.012 0.000 0.987 229 E CA 0.540 56.953 56.400 0.020 0.000 0.799 229 E CB -0.009 29.677 29.700 -0.023 0.000 0.752 229 E HN 0.217 nan 8.360 nan 0.000 0.449 230 I N 0.018 120.561 120.570 -0.046 0.000 2.113 230 I HA -0.264 3.902 4.170 -0.007 0.000 0.238 230 I C 2.126 178.165 176.117 -0.130 0.000 1.070 230 I CA 1.215 62.453 61.300 -0.104 0.000 1.332 230 I CB -0.339 37.536 38.000 -0.209 0.000 1.044 230 I HN 0.119 nan 8.210 nan 0.000 0.402 231 F N 0.828 120.817 119.950 0.066 0.000 2.216 231 F HA -0.105 4.418 4.527 -0.007 0.000 0.300 231 F C 2.503 178.292 175.800 -0.017 0.000 1.085 231 F CA 1.303 59.308 58.000 0.009 0.000 1.326 231 F CB -0.931 38.080 39.000 0.018 0.000 1.027 231 F HN 0.044 nan 8.300 nan 0.000 0.497 232 G N -0.333 108.561 108.800 0.156 0.000 2.418 232 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.217 232 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.217 232 G C 1.897 176.823 174.900 0.043 0.000 1.158 232 G CA 0.788 45.940 45.100 0.086 0.000 0.771 232 G HN 0.429 nan 8.290 nan 0.000 0.545 233 A N 0.587 123.416 122.820 0.015 0.000 1.902 233 A HA 0.102 4.417 4.320 -0.007 0.000 0.217 233 A C 2.435 179.996 177.584 -0.038 0.000 1.181 233 A CA 1.233 53.265 52.037 -0.007 0.000 0.623 233 A CB -0.420 18.576 19.000 -0.007 0.000 0.818 233 A HN 0.350 nan 8.150 nan 0.000 0.443 234 L N -1.022 120.142 121.223 -0.099 0.000 2.083 234 L HA -0.208 4.128 4.340 -0.007 0.000 0.209 234 L C 2.612 179.496 176.870 0.024 0.000 1.083 234 L CA 1.842 56.613 54.840 -0.115 0.000 0.752 234 L CB -0.352 41.568 42.059 -0.232 0.000 0.899 234 L HN 0.335 nan 8.230 nan 0.000 0.433 235 K N 0.544 120.970 120.400 0.042 0.000 2.057 235 K HA -0.215 4.101 4.320 -0.007 0.000 0.206 235 K C 1.998 178.622 176.600 0.040 0.000 1.050 235 K CA 1.392 57.711 56.287 0.053 0.000 0.935 235 K CB -0.081 32.451 32.500 0.053 0.000 0.715 235 K HN 0.205 nan 8.250 nan 0.000 0.439 236 E N 0.214 120.432 120.200 0.030 0.000 2.118 236 E HA -0.164 4.181 4.350 -0.007 0.000 0.195 236 E C 1.569 178.186 176.600 0.029 0.000 0.992 236 E CA 1.552 57.968 56.400 0.026 0.000 0.804 236 E CB -0.160 29.553 29.700 0.021 0.000 0.741 236 E HN 0.588 nan 8.360 nan 0.000 0.458 237 I N -3.531 117.059 120.570 0.034 0.000 3.684 237 I HA 0.328 4.494 4.170 -0.007 0.000 0.304 237 I C 1.104 177.263 176.117 0.070 0.000 1.278 237 I CA 0.480 61.808 61.300 0.046 0.000 1.272 237 I CB 0.087 38.111 38.000 0.040 0.000 1.029 237 I HN 0.117 nan 8.210 nan 0.000 0.458 238 G N 1.660 110.500 108.800 0.067 0.000 2.246 238 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.273 238 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.273 238 G C -0.004 174.950 174.900 0.089 0.000 1.055 238 G CA 0.276 45.413 45.100 0.062 0.000 0.851 238 G HN 0.722 nan 8.290 nan 0.000 0.500 239 Y N 1.447 121.736 120.300 -0.017 0.000 2.537 239 Y HA 0.364 4.910 4.550 -0.007 0.000 0.339 239 Y C 1.098 176.999 175.900 0.002 0.000 1.066 239 Y CA 0.210 58.301 58.100 -0.016 0.000 1.357 239 Y CB 0.795 39.216 38.460 -0.064 0.000 1.175 239 Y HN 0.296 nan 8.280 nan 0.000 0.525 240 D N 2.792 122.894 120.400 -0.496 0.000 2.501 240 D HA 0.204 4.840 4.640 -0.007 0.000 0.224 240 D C 0.741 176.707 176.300 -0.557 0.000 1.202 240 D CA -0.119 53.647 54.000 -0.389 0.000 0.829 240 D CB -0.027 40.665 40.800 -0.180 0.000 1.023 240 D HN 0.589 nan 8.370 nan 0.000 0.499 241 G N 0.290 108.322 108.800 -1.279 0.000 2.535 241 G HA2 0.434 4.390 3.960 -0.007 0.000 0.282 241 G HA3 0.434 4.390 3.960 -0.007 0.000 0.282 241 G C 0.249 175.013 174.900 -0.228 0.000 1.350 241 G CA -0.306 44.345 45.100 -0.748 0.000 1.039 241 G HN 0.208 nan 8.290 nan 0.000 0.509 242 T N -1.323 113.335 114.554 0.173 0.000 2.926 242 T HA 0.487 4.833 4.350 -0.007 0.000 0.307 242 T C -0.066 174.953 174.700 0.533 0.000 1.059 242 T CA -0.186 62.118 62.100 0.340 0.000 1.122 242 T CB 0.903 69.983 68.868 0.353 0.000 0.972 242 T HN 0.189 nan 8.240 nan 0.000 0.545 243 I N 2.521 123.345 120.570 0.423 0.000 2.512 243 I HA 0.425 4.591 4.170 -0.007 0.000 0.287 243 I C -0.754 175.571 176.117 0.346 0.000 1.069 243 I CA -0.918 60.621 61.300 0.400 0.000 1.056 243 I CB 1.910 40.143 38.000 0.388 0.000 1.229 243 I HN 0.549 nan 8.210 nan 0.000 0.429 244 V N 6.586 126.685 119.914 0.308 0.000 2.638 244 V HA 0.481 4.597 4.120 -0.007 0.000 0.306 244 V C 0.101 176.241 176.094 0.076 0.000 1.052 244 V CA -0.767 61.678 62.300 0.241 0.000 0.885 244 V CB 2.293 34.347 31.823 0.384 0.000 0.999 244 V HN 0.754 nan 8.190 nan 0.000 0.424 245 M N 2.509 122.097 119.600 -0.020 0.000 2.233 245 M HA 0.664 5.139 4.480 -0.007 0.000 0.355 245 M C -0.221 175.894 176.300 -0.308 0.000 1.191 245 M CA 0.098 55.318 55.300 -0.133 0.000 1.101 245 M CB 1.170 33.705 32.600 -0.108 0.000 1.592 245 M HN 0.709 nan 8.290 nan 0.000 0.461 246 E N 4.261 124.201 120.200 -0.434 0.000 3.037 246 E HA 0.456 4.801 4.350 -0.007 0.000 0.220 246 E C -2.722 173.411 176.600 -0.779 0.000 1.142 246 E CA -1.891 54.098 56.400 -0.684 0.000 0.888 246 E CB 1.037 30.155 29.700 -0.969 0.000 1.329 246 E HN 0.484 nan 8.360 nan 0.000 0.409 247 P HA 0.238 nan 4.420 nan 0.000 0.285 247 P C -1.201 175.722 177.300 -0.628 0.000 1.259 247 P CA -0.257 62.570 63.100 -0.456 0.000 0.794 247 P CB 0.351 31.946 31.700 -0.175 0.000 0.940 248 F N 2.521 122.362 119.950 -0.181 0.000 2.513 248 F HA 0.413 4.936 4.527 -0.006 0.000 0.358 248 F C 1.055 176.733 175.800 -0.203 0.000 1.118 248 F CA -0.146 57.728 58.000 -0.209 0.000 1.037 248 F CB 1.035 39.873 39.000 -0.269 0.000 1.276 248 F HN 0.180 nan 8.300 nan 0.000 0.446 249 M N 1.313 120.883 119.600 -0.050 0.000 2.292 249 M HA 0.284 4.760 4.480 -0.007 0.000 0.286 249 M C 0.202 176.444 176.300 -0.097 0.000 1.002 249 M CA 0.202 55.450 55.300 -0.087 0.000 1.029 249 M CB 0.804 33.335 32.600 -0.114 0.000 1.537 249 M HN 0.259 nan 8.290 nan 0.000 0.543 250 R N 1.999 122.438 120.500 -0.101 0.000 2.514 250 R HA 0.409 4.744 4.340 -0.007 0.000 0.301 250 R C -0.315 175.925 176.300 -0.099 0.000 0.962 250 R CA -0.518 55.523 56.100 -0.098 0.000 0.882 250 R CB 1.925 32.159 30.300 -0.109 0.000 1.143 250 R HN 0.112 nan 8.270 nan 0.000 0.452 251 K N -0.080 120.274 120.400 -0.076 0.000 2.267 251 K HA 0.647 4.963 4.320 -0.007 0.000 0.236 251 K C 0.538 177.116 176.600 -0.037 0.000 1.030 251 K CA -0.228 56.021 56.287 -0.063 0.000 0.930 251 K CB 1.243 33.735 32.500 -0.014 0.000 1.182 251 K HN 0.531 nan 8.250 nan 0.000 0.474 252 G N -1.048 107.752 108.800 0.000 0.000 2.234 252 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.235 252 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.235 252 G C 0.308 175.206 174.900 -0.002 0.000 0.997 252 G CA -0.097 45.010 45.100 0.012 0.000 0.623 252 G HN 1.005 nan 8.290 nan 0.000 0.514 253 G N -0.793 107.982 108.800 -0.042 0.000 2.820 253 G HA2 0.597 4.553 3.960 -0.007 0.000 0.291 253 G HA3 0.597 4.553 3.960 -0.007 0.000 0.291 253 G C 1.005 175.868 174.900 -0.061 0.000 1.323 253 G CA 1.024 46.090 45.100 -0.057 0.000 1.055 253 G HN 0.537 nan 8.290 nan 0.000 0.520 254 S N -1.225 114.437 115.700 -0.063 0.000 2.382 254 S HA -0.127 4.339 4.470 -0.007 0.000 0.228 254 S C 2.562 177.101 174.600 -0.101 0.000 1.027 254 S CA 1.136 59.337 58.200 0.002 0.000 0.991 254 S CB -0.184 63.091 63.200 0.124 0.000 0.823 254 S HN 0.309 nan 8.310 nan 0.000 0.469 255 V N 1.771 121.416 119.914 -0.448 0.000 2.307 255 V HA -0.145 3.970 4.120 -0.007 0.000 0.245 255 V C 2.383 178.248 176.094 -0.382 0.000 1.045 255 V CA 1.838 63.734 62.300 -0.673 0.000 1.024 255 V CB -0.982 30.299 31.823 -0.903 0.000 0.651 255 V HN 0.432 nan 8.190 nan 0.000 0.449 256 S N -0.173 115.343 115.700 -0.306 0.000 2.374 256 S HA -0.298 4.168 4.470 -0.007 0.000 0.227 256 S C 2.081 176.442 174.600 -0.399 0.000 1.037 256 S CA 2.108 60.119 58.200 -0.316 0.000 1.024 256 S CB -0.448 62.631 63.200 -0.202 0.000 0.861 256 S HN 0.596 nan 8.310 nan 0.000 0.456 257 R N 1.346 121.728 120.500 -0.197 0.000 2.075 257 R HA -0.009 4.327 4.340 -0.007 0.000 0.232 257 R C 2.346 178.578 176.300 -0.114 0.000 1.126 257 R CA 1.219 57.278 56.100 -0.068 0.000 0.963 257 R CB -0.480 29.919 30.300 0.165 0.000 0.858 257 R HN 0.377 nan 8.270 nan 0.000 0.435 258 A N 0.563 123.332 122.820 -0.084 0.000 1.972 258 A HA -0.087 4.228 4.320 -0.007 0.000 0.219 258 A C 1.939 179.437 177.584 -0.144 0.000 1.169 258 A CA 1.556 53.530 52.037 -0.104 0.000 0.635 258 A CB -0.234 18.854 19.000 0.146 0.000 0.810 258 A HN 0.351 nan 8.150 nan 0.000 0.446 259 V N -4.382 115.365 119.914 -0.278 0.000 3.542 259 V HA 0.559 4.674 4.120 -0.007 0.000 0.296 259 V C 1.135 176.970 176.094 -0.431 0.000 1.364 259 V CA 0.442 62.531 62.300 -0.352 0.000 1.118 259 V CB -0.796 30.546 31.823 -0.802 0.000 0.972 259 V HN 1.459 nan 8.190 nan 0.000 0.430 260 G N 0.610 109.022 108.800 -0.646 0.000 2.198 260 G HA2 -0.191 3.764 3.960 -0.007 0.000 0.257 260 G HA3 -0.191 3.764 3.960 -0.007 0.000 0.257 260 G C -0.044 174.029 174.900 -1.379 0.000 1.042 260 G CA 0.138 44.586 45.100 -1.087 0.000 0.791 260 G HN 0.899 nan 8.290 nan 0.000 0.502 261 V N 0.111 119.338 119.914 -1.144 0.000 2.339 261 V HA 0.384 4.500 4.120 -0.007 0.000 0.261 261 V C 0.962 176.711 176.094 -0.574 0.000 1.058 261 V CA -0.027 61.867 62.300 -0.678 0.000 0.897 261 V CB -0.021 31.576 31.823 -0.377 0.000 1.052 261 V HN 0.494 nan 8.190 nan 0.000 0.480 262 W N 4.801 126.074 121.300 -0.046 0.000 3.127 262 W HA 0.325 4.983 4.660 -0.004 0.000 0.344 262 W C 0.997 177.495 176.519 -0.034 0.000 1.151 262 W CA -0.838 56.482 57.345 -0.041 0.000 1.765 262 W CB 0.448 29.884 29.460 -0.040 0.000 1.085 262 W HN 0.494 nan 8.180 nan 0.000 0.596 263 R N 0.109 120.673 120.500 0.105 0.000 2.707 263 R HA 0.318 4.654 4.340 -0.007 0.000 0.272 263 R C -1.433 174.870 176.300 0.005 0.000 1.011 263 R CA -0.975 55.162 56.100 0.061 0.000 0.893 263 R CB 1.041 31.378 30.300 0.061 0.000 1.233 263 R HN -0.248 nan 8.270 nan 0.000 0.464 264 D N 1.900 122.300 120.400 0.001 0.000 2.450 264 D HA 0.038 4.674 4.640 -0.007 0.000 0.247 264 D C 0.360 176.644 176.300 -0.026 0.000 1.162 264 D CA 0.101 54.089 54.000 -0.021 0.000 0.879 264 D CB 0.798 41.588 40.800 -0.017 0.000 1.163 264 D HN 0.520 nan 8.370 nan 0.000 0.472 265 M N 2.204 121.778 119.600 -0.044 0.000 2.313 265 M HA 0.011 4.486 4.480 -0.007 0.000 0.273 265 M C 1.409 177.681 176.300 -0.045 0.000 1.049 265 M CA 0.164 55.439 55.300 -0.042 0.000 1.004 265 M CB -0.235 32.332 32.600 -0.054 0.000 1.461 265 M HN 0.485 nan 8.290 nan 0.000 0.514 266 S N -0.333 115.334 115.700 -0.054 0.000 2.556 266 S HA 0.051 4.516 4.470 -0.007 0.000 0.216 266 S C 0.907 175.482 174.600 -0.042 0.000 0.970 266 S CA -0.092 58.071 58.200 -0.061 0.000 0.912 266 S CB -0.326 62.820 63.200 -0.090 0.000 0.790 266 S HN 0.611 nan 8.310 nan 0.000 0.504 267 N N 1.396 120.078 118.700 -0.030 0.000 2.738 267 N HA -0.194 4.542 4.740 -0.007 0.000 0.249 267 N C 0.754 176.252 175.510 -0.020 0.000 1.047 267 N CA 0.833 53.871 53.050 -0.020 0.000 0.707 267 N CB -1.709 36.768 38.487 -0.017 0.000 0.937 267 N HN 1.198 nan 8.380 nan 0.000 0.545 268 G N -1.099 107.686 108.800 -0.024 0.000 2.203 268 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.263 268 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.263 268 G C 0.411 175.298 174.900 -0.021 0.000 1.012 268 G CA 1.069 46.157 45.100 -0.021 0.000 0.749 268 G HN 1.371 nan 8.290 nan 0.000 0.512 269 A N 0.329 123.131 122.820 -0.030 0.000 2.540 269 A HA 0.583 4.899 4.320 -0.007 0.000 0.239 269 A C 1.202 178.775 177.584 -0.018 0.000 1.061 269 A CA 1.217 53.239 52.037 -0.025 0.000 0.758 269 A CB 0.116 19.092 19.000 -0.041 0.000 0.991 269 A HN 1.785 nan 8.150 nan 0.000 0.502 270 T N 0.027 114.583 114.554 0.003 0.000 2.788 270 T HA 0.286 4.632 4.350 -0.007 0.000 0.280 270 T C 0.465 175.196 174.700 0.053 0.000 0.984 270 T CA 0.010 62.120 62.100 0.017 0.000 0.972 270 T CB 0.571 69.449 68.868 0.017 0.000 1.039 270 T HN 0.518 nan 8.240 nan 0.000 0.530 271 D N -0.135 120.313 120.400 0.080 0.000 2.149 271 D HA -0.134 4.502 4.640 -0.007 0.000 0.198 271 D C 1.886 178.310 176.300 0.207 0.000 0.990 271 D CA 1.312 55.427 54.000 0.191 0.000 0.839 271 D CB -0.257 40.572 40.800 0.049 0.000 0.948 271 D HN 0.851 nan 8.370 nan 0.000 0.460 272 E N 1.105 121.367 120.200 0.103 0.000 2.058 272 E HA -0.228 4.118 4.350 -0.007 0.000 0.194 272 E C 1.555 178.222 176.600 0.112 0.000 0.997 272 E CA 1.092 57.549 56.400 0.095 0.000 0.801 272 E CB 0.024 29.753 29.700 0.048 0.000 0.746 272 E HN 0.360 nan 8.360 nan 0.000 0.450 273 E N -0.259 119.990 120.200 0.081 0.000 2.150 273 E HA -0.141 4.204 4.350 -0.007 0.000 0.193 273 E C 2.235 178.885 176.600 0.083 0.000 0.985 273 E CA 0.892 57.330 56.400 0.063 0.000 0.814 273 E CB -0.040 29.678 29.700 0.030 0.000 0.752 273 E HN 0.342 nan 8.360 nan 0.000 0.466 274 M N 1.041 120.697 119.600 0.092 0.000 2.117 274 M HA -0.149 4.327 4.480 -0.007 0.000 0.262 274 M C 1.503 177.966 176.300 0.272 0.000 1.065 274 M CA 1.280 56.610 55.300 0.050 0.000 1.114 274 M CB -0.704 31.769 32.600 -0.213 0.000 1.361 274 M HN 0.018 nan 8.290 nan 0.000 0.408 275 D N 0.410 121.036 120.400 0.376 0.000 2.106 275 D HA -0.198 4.437 4.640 -0.007 0.000 0.191 275 D C 1.922 178.366 176.300 0.241 0.000 0.997 275 D CA 1.493 55.739 54.000 0.410 0.000 0.834 275 D CB -0.323 40.675 40.800 0.331 0.000 0.956 275 D HN 0.302 nan 8.370 nan 0.000 0.448 276 E N 0.946 121.240 120.200 0.157 0.000 2.085 276 E HA -0.136 4.210 4.350 -0.007 0.000 0.194 276 E C 2.013 178.655 176.600 0.071 0.000 0.994 276 E CA 1.121 57.575 56.400 0.091 0.000 0.801 276 E CB -0.042 29.694 29.700 0.061 0.000 0.743 276 E HN 0.172 nan 8.360 nan 0.000 0.453 277 R N -0.405 120.146 120.500 0.086 0.000 2.148 277 R HA 0.006 4.342 4.340 -0.007 0.000 0.227 277 R C 2.268 178.594 176.300 0.043 0.000 1.103 277 R CA 1.033 57.165 56.100 0.054 0.000 0.983 277 R CB -0.257 30.081 30.300 0.063 0.000 0.874 277 R HN 0.215 nan 8.270 nan 0.000 0.451 278 A N 1.131 124.006 122.820 0.091 0.000 1.897 278 A HA -0.094 4.222 4.320 -0.007 0.000 0.215 278 A C 2.000 179.600 177.584 0.026 0.000 1.181 278 A CA 0.786 52.844 52.037 0.036 0.000 0.620 278 A CB -0.207 18.827 19.000 0.057 0.000 0.821 278 A HN 0.163 nan 8.150 nan 0.000 0.443 279 R N -0.354 120.159 120.500 0.022 0.000 2.083 279 R HA -0.121 4.215 4.340 -0.007 0.000 0.237 279 R C 2.384 178.637 176.300 -0.079 0.000 1.137 279 R CA 1.667 57.730 56.100 -0.063 0.000 0.951 279 R CB -0.340 29.950 30.300 -0.017 0.000 0.851 279 R HN 0.491 nan 8.270 nan 0.000 0.434 280 R N -0.176 120.301 120.500 -0.038 0.000 2.092 280 R HA -0.038 4.298 4.340 -0.007 0.000 0.231 280 R C 2.494 178.775 176.300 -0.031 0.000 1.119 280 R CA 1.271 57.350 56.100 -0.035 0.000 0.970 280 R CB -0.319 29.963 30.300 -0.030 0.000 0.864 280 R HN 0.112 nan 8.270 nan 0.000 0.440 281 S N 1.117 116.788 115.700 -0.049 0.000 2.383 281 S HA -0.101 4.365 4.470 -0.007 0.000 0.227 281 S C 1.885 176.482 174.600 -0.005 0.000 1.026 281 S CA 0.831 59.003 58.200 -0.047 0.000 0.981 281 S CB -0.108 63.045 63.200 -0.079 0.000 0.818 281 S HN 0.206 nan 8.310 nan 0.000 0.472 282 L N 1.963 123.136 121.223 -0.083 0.000 2.046 282 L HA -0.014 4.322 4.340 -0.007 0.000 0.208 282 L C 2.404 179.182 176.870 -0.153 0.000 1.077 282 L CA 2.273 56.999 54.840 -0.189 0.000 0.747 282 L CB -1.210 40.513 42.059 -0.561 0.000 0.896 282 L HN 0.314 nan 8.230 nan 0.000 0.432 283 Q N -0.900 118.827 119.800 -0.123 0.000 2.084 283 Q HA -0.262 4.074 4.340 -0.007 0.000 0.202 283 Q C 2.121 178.064 176.000 -0.096 0.000 0.978 283 Q CA 2.183 57.923 55.803 -0.105 0.000 0.844 283 Q CB -0.757 27.938 28.738 -0.071 0.000 0.898 283 Q HN 0.565 nan 8.270 nan 0.000 0.426 284 F N -0.543 119.289 119.950 -0.197 0.000 2.095 284 F HA -0.189 4.334 4.527 -0.007 0.000 0.298 284 F C 1.806 177.408 175.800 -0.330 0.000 1.104 284 F CA 1.548 59.406 58.000 -0.236 0.000 1.232 284 F CB -0.431 38.422 39.000 -0.246 0.000 0.987 284 F HN -0.023 nan 8.300 nan 0.000 0.475 285 V N 1.027 120.769 119.914 -0.287 0.000 2.307 285 V HA -0.274 3.842 4.120 -0.007 0.000 0.245 285 V C 2.529 178.330 176.094 -0.489 0.000 1.045 285 V CA 2.231 64.258 62.300 -0.456 0.000 1.024 285 V CB -0.686 31.089 31.823 -0.080 0.000 0.651 285 V HN 0.275 nan 8.190 nan 0.000 0.449 286 R N -0.047 120.279 120.500 -0.290 0.000 2.105 286 R HA -0.170 4.165 4.340 -0.007 0.000 0.239 286 R C 2.072 178.199 176.300 -0.289 0.000 1.135 286 R CA 1.730 57.690 56.100 -0.234 0.000 0.967 286 R CB -0.490 29.711 30.300 -0.165 0.000 0.861 286 R HN 0.555 nan 8.270 nan 0.000 0.442 287 D N 0.520 120.718 120.400 -0.338 0.000 2.117 287 D HA -0.129 4.506 4.640 -0.007 0.000 0.197 287 D C 1.764 177.817 176.300 -0.412 0.000 0.987 287 D CA 1.070 54.877 54.000 -0.322 0.000 0.829 287 D CB -0.009 40.611 40.800 -0.299 0.000 0.961 287 D HN 0.041 nan 8.370 nan 0.000 0.460 288 K N 0.523 120.515 120.400 -0.681 0.000 2.148 288 K HA -0.008 4.307 4.320 -0.007 0.000 0.204 288 K C 2.326 178.603 176.600 -0.539 0.000 1.050 288 K CA 0.230 56.058 56.287 -0.766 0.000 0.942 288 K CB -0.321 31.287 32.500 -1.486 0.000 0.724 288 K HN 0.269 nan 8.250 nan 0.000 0.446 289 L N 0.673 121.608 121.223 -0.481 0.000 2.240 289 L HA -0.003 4.333 4.340 -0.007 0.000 0.211 289 L C 1.432 178.229 176.870 -0.121 0.000 1.106 289 L CA 0.054 54.776 54.840 -0.197 0.000 0.793 289 L CB -0.424 41.563 42.059 -0.119 0.000 0.927 289 L HN -0.011 nan 8.230 nan 0.000 0.446 290 A N 0.000 122.729 122.820 -0.152 0.000 2.254 290 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 290 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 290 A CB 0.000 18.934 19.000 -0.111 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486