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 1pie_1_A DATA FIRST_RESID 9 DATA SEQUENCE TVLSALTEKF AEVFGDTKEV EYFFSPGRIN LIGEHTDYNG GYVFPASITI DATA SEQUENCE GTTGLARLRE DKKVKLYSEN FPKLGVIEFD LDEVEKKDGE LWSNYVKGMI DATA SEQUENCE VMLKGAGYEI DKGFELLIKG EIPTASGLSS SASLELLVGV VLDDLFNLNV DATA SEQUENCE PRLELVQLGQ KTENDYIGVN SGILDQFAIG FGEVKKAIEL DCNTLKYEMV DATA SEQUENCE PVELRDYDIV IMNTNKPRAL TESKYNERFA ETREALKRMQ TRLDIQSLGE DATA SEQUENCE LSNEEFDANT DLIGDETLIK RARHAVYENN RTKIAQKAFV AGNLTKFGEL DATA SEQUENCE LNASHASLKD DYEVTGLELD TLAETAQKQA GVLGARMTGA GFGGCAIALV DATA SEQUENCE AHDNVSAFRK AVGQVYEEVV GYPASFYVAQ IGSGSTKL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.699 174.700 -0.002 0.000 1.109 9 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 9 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 10 V N 3.503 123.415 119.914 -0.004 0.000 2.277 10 V HA -0.285 3.835 4.120 -0.000 0.000 0.255 10 V C 2.525 178.647 176.094 0.047 0.000 1.074 10 V CA 2.493 64.802 62.300 0.015 0.000 1.058 10 V CB -1.093 30.733 31.823 0.005 0.000 0.656 10 V HN 0.428 nan 8.190 nan 0.000 0.449 11 L N -0.486 120.765 121.223 0.046 0.000 1.989 11 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 11 L C 2.699 179.644 176.870 0.125 0.000 1.071 11 L CA 2.100 57.013 54.840 0.122 0.000 0.749 11 L CB -1.178 40.910 42.059 0.049 0.000 0.890 11 L HN 0.413 nan 8.230 nan 0.000 0.431 12 S N -0.255 115.479 115.700 0.056 0.000 2.381 12 S HA -0.318 4.152 4.470 -0.000 0.000 0.230 12 S C 2.087 176.731 174.600 0.073 0.000 1.052 12 S CA 1.728 59.960 58.200 0.054 0.000 1.068 12 S CB -0.213 63.000 63.200 0.021 0.000 0.918 12 S HN 0.493 nan 8.310 nan 0.000 0.448 13 A N 1.553 124.409 122.820 0.060 0.000 1.841 13 A HA -0.064 4.255 4.320 -0.000 0.000 0.216 13 A C 2.254 179.890 177.584 0.086 0.000 1.199 13 A CA 1.761 53.833 52.037 0.060 0.000 0.621 13 A CB -1.137 17.889 19.000 0.042 0.000 0.835 13 A HN 0.559 nan 8.150 nan 0.000 0.445 14 L N -0.648 120.638 121.223 0.104 0.000 1.997 14 L HA -0.251 4.088 4.340 -0.000 0.000 0.216 14 L C 2.884 179.848 176.870 0.156 0.000 1.074 14 L CA 2.264 57.181 54.840 0.128 0.000 0.763 14 L CB -1.265 40.878 42.059 0.139 0.000 0.890 14 L HN 0.469 nan 8.230 nan 0.000 0.434 15 T N -0.523 114.133 114.554 0.170 0.000 2.624 15 T HA -0.273 4.076 4.350 -0.000 0.000 0.268 15 T C 2.026 176.828 174.700 0.170 0.000 1.041 15 T CA 2.069 64.274 62.100 0.175 0.000 1.159 15 T CB -0.488 68.509 68.868 0.214 0.000 0.863 15 T HN 0.625 nan 8.240 nan 0.000 0.434 16 E N 0.959 121.236 120.200 0.128 0.000 2.347 16 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 16 E C 2.044 178.699 176.600 0.092 0.000 1.008 16 E CA 1.491 57.952 56.400 0.101 0.000 0.852 16 E CB -1.037 28.704 29.700 0.068 0.000 0.783 16 E HN 0.735 nan 8.360 nan 0.000 0.505 17 K N -0.597 119.866 120.400 0.104 0.000 2.418 17 K HA 0.341 4.661 4.320 -0.000 0.000 0.195 17 K C 1.749 178.360 176.600 0.017 0.000 1.035 17 K CA 0.795 57.118 56.287 0.061 0.000 1.003 17 K CB -0.662 31.889 32.500 0.085 0.000 0.793 17 K HN 0.475 nan 8.250 nan 0.000 0.494 18 F N 0.820 120.737 119.950 -0.055 0.000 2.179 18 F HA 0.202 4.728 4.527 -0.000 0.000 0.292 18 F C 2.683 178.471 175.800 -0.020 0.000 1.089 18 F CA 0.954 58.909 58.000 -0.074 0.000 1.295 18 F CB -0.036 38.959 39.000 -0.008 0.000 1.041 18 F HN 0.218 nan 8.300 nan 0.000 0.487 19 A N 0.540 123.485 122.820 0.207 0.000 1.865 19 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 19 A C 2.133 179.712 177.584 -0.008 0.000 1.191 19 A CA 2.485 54.596 52.037 0.125 0.000 0.623 19 A CB -1.647 17.428 19.000 0.125 0.000 0.826 19 A HN 0.450 nan 8.150 nan 0.000 0.444 20 E N -0.635 119.541 120.200 -0.039 0.000 2.028 20 E HA -0.246 4.104 4.350 -0.000 0.000 0.217 20 E C 2.107 178.600 176.600 -0.179 0.000 1.039 20 E CA 2.186 58.530 56.400 -0.093 0.000 0.882 20 E CB -1.487 28.157 29.700 -0.094 0.000 0.794 20 E HN 0.461 nan 8.360 nan 0.000 0.488 21 V N -0.625 119.076 119.914 -0.355 0.000 2.278 21 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 21 V C 2.256 178.191 176.094 -0.265 0.000 1.062 21 V CA 2.307 64.275 62.300 -0.555 0.000 1.038 21 V CB -0.487 30.663 31.823 -1.121 0.000 0.646 21 V HN 0.643 nan 8.190 nan 0.000 0.447 22 F N -0.866 118.818 119.950 -0.444 0.000 2.695 22 F HA 0.489 5.016 4.527 -0.000 0.000 0.303 22 F C 1.597 177.264 175.800 -0.222 0.000 1.091 22 F CA 0.364 58.112 58.000 -0.421 0.000 1.300 22 F CB 0.044 38.546 39.000 -0.830 0.000 1.071 22 F HN 0.278 nan 8.300 nan 0.000 0.578 23 G N 0.424 109.243 108.800 0.032 0.000 4.257 23 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.270 23 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.270 23 G C 0.410 175.359 174.900 0.083 0.000 1.717 23 G CA 0.210 45.334 45.100 0.040 0.000 1.170 23 G HN 0.367 nan 8.290 nan 0.000 0.642 24 D N 0.761 121.233 120.400 0.121 0.000 2.430 24 D HA 0.559 5.199 4.640 -0.000 0.000 0.285 24 D C 0.826 177.298 176.300 0.287 0.000 1.210 24 D CA 1.490 55.583 54.000 0.154 0.000 1.080 24 D CB 0.632 41.497 40.800 0.108 0.000 1.134 24 D HN 1.382 nan 8.370 nan 0.000 0.562 25 T N -4.598 110.101 114.554 0.242 0.000 4.099 25 T HA 0.560 4.910 4.350 -0.000 0.000 0.216 25 T C -0.549 174.212 174.700 0.101 0.000 0.945 25 T CA -0.443 61.787 62.100 0.216 0.000 1.581 25 T CB -0.740 68.230 68.868 0.171 0.000 0.752 25 T HN 0.684 nan 8.240 nan 0.000 0.623 26 K N 0.319 120.779 120.400 0.100 0.000 2.292 26 K HA 0.819 5.139 4.320 -0.000 0.000 0.257 26 K C 0.496 177.116 176.600 0.033 0.000 0.940 26 K CA -0.267 56.053 56.287 0.055 0.000 0.811 26 K CB 0.731 33.263 32.500 0.054 0.000 1.120 26 K HN 0.547 nan 8.250 nan 0.000 0.428 27 E N -0.534 119.675 120.200 0.015 0.000 3.496 27 E HA -0.153 4.197 4.350 -0.000 0.000 0.300 27 E C -0.177 176.413 176.600 -0.017 0.000 0.877 27 E CA 0.735 57.137 56.400 0.003 0.000 1.050 27 E CB -1.382 28.320 29.700 0.004 0.000 1.532 27 E HN 0.533 nan 8.360 nan 0.000 0.447 28 V N 1.558 121.440 119.914 -0.054 0.000 2.872 28 V HA -0.002 4.118 4.120 -0.000 0.000 0.307 28 V C 0.697 176.718 176.094 -0.123 0.000 1.072 28 V CA 0.907 63.107 62.300 -0.166 0.000 1.148 28 V CB 1.062 32.639 31.823 -0.410 0.000 0.954 28 V HN 0.089 nan 8.190 nan 0.000 0.490 29 E N 2.944 123.045 120.200 -0.164 0.000 2.266 29 E HA 0.427 4.777 4.350 -0.000 0.000 0.268 29 E C -1.790 174.667 176.600 -0.238 0.000 0.879 29 E CA -0.708 55.632 56.400 -0.100 0.000 0.762 29 E CB 2.124 31.823 29.700 -0.002 0.000 1.199 29 E HN 0.528 nan 8.360 nan 0.000 0.422 30 Y N 0.885 121.012 120.300 -0.290 0.000 2.330 30 Y HA 0.456 5.006 4.550 -0.000 0.000 0.336 30 Y C -0.311 175.341 175.900 -0.414 0.000 1.036 30 Y CA -0.416 57.558 58.100 -0.210 0.000 1.125 30 Y CB 0.847 39.203 38.460 -0.173 0.000 1.194 30 Y HN 0.390 nan 8.280 nan 0.000 0.469 31 F N 2.554 122.584 119.950 0.134 0.000 2.629 31 F HA 0.621 5.147 4.527 -0.000 0.000 0.316 31 F C -1.077 174.846 175.800 0.205 0.000 1.081 31 F CA -1.430 56.644 58.000 0.123 0.000 0.954 31 F CB 1.992 41.017 39.000 0.041 0.000 1.337 31 F HN 0.290 nan 8.300 nan 0.000 0.474 32 F N 0.938 121.007 119.950 0.198 0.000 2.596 32 F HA 0.642 5.168 4.527 -0.000 0.000 0.311 32 F C -1.175 174.663 175.800 0.062 0.000 1.116 32 F CA -0.551 57.506 58.000 0.095 0.000 0.957 32 F CB 1.919 40.948 39.000 0.048 0.000 1.250 32 F HN 0.322 nan 8.300 nan 0.000 0.444 33 S N 7.603 122.572 115.700 -1.219 0.000 2.677 33 S HA 0.672 5.142 4.470 -0.000 0.000 0.283 33 S C -3.082 170.792 174.600 -1.209 0.000 1.159 33 S CA -1.379 56.289 58.200 -0.888 0.000 1.001 33 S CB 1.822 64.782 63.200 -0.399 0.000 1.032 33 S HN 0.454 nan 8.310 nan 0.000 0.487 34 P HA 0.453 nan 4.420 nan 0.000 0.289 34 P C 0.276 177.457 177.300 -0.198 0.000 1.299 34 P CA -0.197 62.667 63.100 -0.393 0.000 0.766 34 P CB 0.415 32.118 31.700 0.005 0.000 1.226 35 G N -0.579 108.177 108.800 -0.074 0.000 2.753 35 G HA2 0.751 4.711 3.960 -0.000 0.000 0.285 35 G HA3 0.751 4.711 3.960 -0.000 0.000 0.285 35 G C -0.769 174.125 174.900 -0.011 0.000 1.344 35 G CA -0.773 44.298 45.100 -0.048 0.000 1.050 35 G HN 0.751 nan 8.290 nan 0.000 0.532 36 R N -1.981 118.519 120.500 0.001 0.000 2.716 36 R HA 0.665 5.005 4.340 -0.000 0.000 0.271 36 R C -0.987 175.325 176.300 0.021 0.000 1.028 36 R CA -0.858 55.252 56.100 0.017 0.000 0.883 36 R CB 0.829 31.146 30.300 0.028 0.000 1.250 36 R HN 0.906 nan 8.270 nan 0.000 0.465 37 I N -1.535 119.046 120.570 0.019 0.000 2.934 37 I HA 0.667 4.837 4.170 -0.000 0.000 0.306 37 I C -1.247 174.874 176.117 0.007 0.000 1.110 37 I CA -1.089 60.223 61.300 0.019 0.000 1.019 37 I CB 2.687 40.696 38.000 0.016 0.000 1.227 37 I HN 0.572 nan 8.210 nan 0.000 0.434 38 N N 3.618 122.326 118.700 0.013 0.000 2.446 38 N HA 0.469 5.209 4.740 -0.000 0.000 0.265 38 N C 0.344 175.850 175.510 -0.006 0.000 0.975 38 N CA -0.673 52.384 53.050 0.011 0.000 0.928 38 N CB 1.679 40.186 38.487 0.033 0.000 1.160 38 N HN 0.799 nan 8.380 nan 0.000 0.495 39 L N 2.437 123.619 121.223 -0.068 0.000 2.093 39 L HA 0.210 4.549 4.340 -0.000 0.000 0.208 39 L C 0.889 177.789 176.870 0.049 0.000 1.085 39 L CA 0.909 55.712 54.840 -0.061 0.000 0.755 39 L CB -0.110 41.760 42.059 -0.315 0.000 0.904 39 L HN 0.548 nan 8.230 nan 0.000 0.435 40 I N -2.294 118.346 120.570 0.117 0.000 3.099 40 I HA 0.473 4.643 4.170 -0.000 0.000 0.308 40 I C -1.017 175.178 176.117 0.131 0.000 1.405 40 I CA -0.229 61.145 61.300 0.124 0.000 0.953 40 I CB 2.296 40.390 38.000 0.156 0.000 1.324 40 I HN 0.060 nan 8.210 nan 0.000 0.495 41 G N 3.478 112.319 108.800 0.068 0.000 2.734 41 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.277 41 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.277 41 G C -0.965 173.935 174.900 0.000 0.000 1.099 41 G CA -0.215 44.903 45.100 0.029 0.000 1.218 41 G HN 0.683 nan 8.290 nan 0.000 0.554 42 E N 0.926 121.129 120.200 0.005 0.000 2.156 42 E HA 0.627 4.977 4.350 -0.000 0.000 0.279 42 E C 1.114 177.722 176.600 0.013 0.000 0.965 42 E CA -0.454 55.936 56.400 -0.017 0.000 0.789 42 E CB 0.359 30.081 29.700 0.037 0.000 1.098 42 E HN 0.473 nan 8.360 nan 0.000 0.397 43 H N 1.675 120.701 119.070 -0.075 0.000 2.903 43 H HA -0.164 4.392 4.556 -0.000 0.000 0.285 43 H C 0.604 175.531 175.328 -0.668 0.000 1.231 43 H CA 1.271 57.134 56.048 -0.308 0.000 1.135 43 H CB -1.824 27.738 29.762 -0.333 0.000 1.328 43 H HN 0.598 nan 8.280 nan 0.000 0.388 44 T N -3.209 111.121 114.554 -0.372 0.000 3.034 44 T HA -0.073 4.277 4.350 -0.000 0.000 0.248 44 T C 1.735 176.245 174.700 -0.316 0.000 1.040 44 T CA 0.550 62.441 62.100 -0.349 0.000 1.107 44 T CB 0.236 68.984 68.868 -0.201 0.000 0.932 44 T HN 0.310 nan 8.240 nan 0.000 0.474 45 D N 2.653 122.925 120.400 -0.213 0.000 2.158 45 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 45 D C 1.548 177.860 176.300 0.020 0.000 0.995 45 D CA 1.426 55.392 54.000 -0.057 0.000 0.846 45 D CB -0.906 39.934 40.800 0.067 0.000 0.941 45 D HN 0.750 nan 8.370 nan 0.000 0.456 46 Y N -1.918 118.404 120.300 0.036 0.000 2.524 46 Y HA 0.479 5.028 4.550 -0.000 0.000 0.266 46 Y C 0.490 176.321 175.900 -0.114 0.000 1.180 46 Y CA -0.869 57.229 58.100 -0.004 0.000 1.244 46 Y CB -0.379 38.133 38.460 0.087 0.000 1.125 46 Y HN -0.218 nan 8.280 nan 0.000 0.524 47 N N 0.932 119.467 118.700 -0.276 0.000 2.365 47 N HA 0.174 4.914 4.740 -0.000 0.000 0.257 47 N C 1.018 176.441 175.510 -0.145 0.000 1.287 47 N CA 0.559 53.479 53.050 -0.217 0.000 0.882 47 N CB 0.977 39.278 38.487 -0.311 0.000 1.250 47 N HN 0.618 nan 8.380 nan 0.000 0.507 48 G N 0.330 109.063 108.800 -0.113 0.000 2.179 48 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 48 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 48 G C 0.530 175.350 174.900 -0.133 0.000 1.010 48 G CA 0.450 45.487 45.100 -0.104 0.000 0.736 48 G HN 0.538 nan 8.290 nan 0.000 0.513 49 G N -1.660 107.050 108.800 -0.148 0.000 2.557 49 G HA2 0.610 4.570 3.960 -0.000 0.000 0.302 49 G HA3 0.610 4.570 3.960 -0.000 0.000 0.302 49 G C -0.449 174.353 174.900 -0.165 0.000 1.311 49 G CA -1.067 43.968 45.100 -0.108 0.000 1.030 49 G HN 0.194 nan 8.290 nan 0.000 0.509 50 Y N -1.208 119.023 120.300 -0.117 0.000 2.335 50 Y HA 0.466 5.016 4.550 -0.000 0.000 0.323 50 Y C 0.749 176.601 175.900 -0.080 0.000 1.224 50 Y CA -0.181 57.856 58.100 -0.105 0.000 1.241 50 Y CB 2.012 40.406 38.460 -0.110 0.000 1.235 50 Y HN 0.410 nan 8.280 nan 0.000 0.492 51 V N -0.152 119.827 119.914 0.109 0.000 3.078 51 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 51 V C -1.597 174.635 176.094 0.229 0.000 1.138 51 V CA -0.952 61.416 62.300 0.115 0.000 1.007 51 V CB 2.596 34.444 31.823 0.042 0.000 1.045 51 V HN 0.557 nan 8.190 nan 0.000 0.432 52 F N 4.831 124.797 119.950 0.027 0.000 2.710 52 F HA 0.726 5.253 4.527 -0.000 0.000 0.345 52 F C -2.959 172.842 175.800 0.002 0.000 1.362 52 F CA -2.616 55.390 58.000 0.010 0.000 1.175 52 F CB 1.341 40.343 39.000 0.002 0.000 1.561 52 F HN 0.477 nan 8.300 nan 0.000 0.593 53 P HA 0.724 nan 4.420 nan 0.000 0.286 53 P C -1.566 175.714 177.300 -0.034 0.000 1.292 53 P CA -0.666 62.441 63.100 0.012 0.000 0.842 53 P CB 2.743 34.497 31.700 0.091 0.000 1.207 54 A N 0.041 122.844 122.820 -0.029 0.000 2.574 54 A HA 0.596 4.916 4.320 -0.000 0.000 0.297 54 A C -0.499 177.095 177.584 0.017 0.000 1.062 54 A CA -0.517 51.510 52.037 -0.016 0.000 0.686 54 A CB 0.695 19.648 19.000 -0.078 0.000 1.285 54 A HN 0.500 nan 8.150 nan 0.000 0.403 55 S N 1.664 117.386 115.700 0.037 0.000 2.545 55 S HA 0.638 5.108 4.470 -0.000 0.000 0.275 55 S C 0.405 175.032 174.600 0.046 0.000 1.299 55 S CA -0.368 57.857 58.200 0.042 0.000 1.048 55 S CB 0.116 63.345 63.200 0.048 0.000 0.938 55 S HN 1.174 nan 8.310 nan 0.000 0.496 56 I N -0.354 120.244 120.570 0.047 0.000 3.204 56 I HA 0.461 4.631 4.170 -0.000 0.000 0.313 56 I C 1.241 177.413 176.117 0.092 0.000 1.082 56 I CA -1.078 60.252 61.300 0.050 0.000 1.033 56 I CB 0.799 38.816 38.000 0.028 0.000 1.304 56 I HN 0.671 nan 8.210 nan 0.000 0.536 57 T N -0.298 114.298 114.554 0.071 0.000 2.985 57 T HA 0.235 4.585 4.350 -0.000 0.000 0.266 57 T C 0.884 175.681 174.700 0.161 0.000 1.076 57 T CA 0.351 62.501 62.100 0.084 0.000 1.135 57 T CB -0.593 68.272 68.868 -0.005 0.000 0.890 57 T HN 0.428 nan 8.240 nan 0.000 0.480 58 I N 2.501 123.123 120.570 0.087 0.000 2.662 58 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 58 I C 1.156 177.366 176.117 0.155 0.000 1.161 58 I CA 0.165 61.505 61.300 0.066 0.000 1.415 58 I CB 0.268 38.227 38.000 -0.068 0.000 1.385 58 I HN 0.404 nan 8.210 nan 0.000 0.552 59 G N 4.151 113.099 108.800 0.246 0.000 2.793 59 G HA2 0.574 4.534 3.960 -0.000 0.000 0.248 59 G HA3 0.574 4.534 3.960 -0.000 0.000 0.248 59 G C -1.233 173.654 174.900 -0.023 0.000 1.198 59 G CA -0.373 44.738 45.100 0.018 0.000 0.865 59 G HN 0.381 nan 8.290 nan 0.000 0.534 60 T N 0.918 115.289 114.554 -0.306 0.000 2.824 60 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 60 T C -0.750 173.900 174.700 -0.083 0.000 0.993 60 T CA -0.305 61.693 62.100 -0.171 0.000 0.967 60 T CB 1.655 70.394 68.868 -0.215 0.000 0.960 60 T HN 0.545 nan 8.240 nan 0.000 0.441 61 T N 1.604 116.211 114.554 0.088 0.000 2.856 61 T HA 0.772 5.121 4.350 -0.000 0.000 0.283 61 T C 0.084 174.862 174.700 0.129 0.000 1.008 61 T CA -0.911 61.310 62.100 0.203 0.000 0.997 61 T CB 1.816 70.843 68.868 0.266 0.000 0.992 61 T HN 0.837 nan 8.240 nan 0.000 0.454 62 G N 1.649 110.559 108.800 0.184 0.000 2.662 62 G HA2 0.641 4.601 3.960 -0.000 0.000 0.302 62 G HA3 0.641 4.601 3.960 -0.000 0.000 0.302 62 G C -1.367 173.619 174.900 0.144 0.000 1.389 62 G CA -0.739 44.458 45.100 0.162 0.000 0.998 62 G HN 0.694 nan 8.290 nan 0.000 0.502 63 L N 1.423 122.678 121.223 0.053 0.000 2.296 63 L HA 0.813 5.153 4.340 -0.000 0.000 0.286 63 L C 0.232 177.118 176.870 0.027 0.000 1.023 63 L CA -0.724 53.996 54.840 -0.200 0.000 0.812 63 L CB 1.612 43.456 42.059 -0.358 0.000 1.223 63 L HN 0.743 nan 8.230 nan 0.000 0.421 64 A N 3.735 126.538 122.820 -0.029 0.000 2.605 64 A HA 0.894 5.214 4.320 -0.000 0.000 0.294 64 A C -1.323 176.320 177.584 0.099 0.000 1.062 64 A CA -0.804 51.341 52.037 0.181 0.000 0.682 64 A CB 2.140 21.281 19.000 0.234 0.000 1.278 64 A HN 0.825 nan 8.150 nan 0.000 0.410 65 R N 0.325 120.946 120.500 0.203 0.000 2.764 65 R HA 0.802 5.142 4.340 -0.000 0.000 0.270 65 R C -1.348 175.030 176.300 0.130 0.000 1.014 65 R CA -0.789 55.377 56.100 0.111 0.000 0.904 65 R CB 0.798 31.139 30.300 0.068 0.000 1.236 65 R HN 0.512 nan 8.270 nan 0.000 0.466 66 L N 1.043 122.276 121.223 0.017 0.000 2.452 66 L HA 0.410 4.750 4.340 -0.000 0.000 0.267 66 L C 0.484 177.374 176.870 0.033 0.000 1.188 66 L CA -0.208 54.622 54.840 -0.017 0.000 0.821 66 L CB 0.818 42.775 42.059 -0.169 0.000 1.102 66 L HN 0.525 nan 8.230 nan 0.000 0.470 67 R N 0.443 120.977 120.500 0.056 0.000 2.691 67 R HA 0.202 4.542 4.340 -0.000 0.000 0.259 67 R C 0.537 176.846 176.300 0.016 0.000 1.048 67 R CA -0.468 55.643 56.100 0.018 0.000 1.086 67 R CB 1.358 31.652 30.300 -0.010 0.000 1.166 67 R HN 0.594 nan 8.270 nan 0.000 0.526 68 E N -0.031 120.166 120.200 -0.006 0.000 2.033 68 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 68 E C -0.161 176.443 176.600 0.007 0.000 0.979 68 E CA 1.299 57.697 56.400 -0.002 0.000 0.802 68 E CB 0.176 29.866 29.700 -0.016 0.000 0.763 68 E HN 0.582 nan 8.360 nan 0.000 0.449 69 D N -0.710 119.682 120.400 -0.013 0.000 2.478 69 D HA 0.061 4.701 4.640 -0.000 0.000 0.274 69 D C 0.162 176.463 176.300 0.001 0.000 1.234 69 D CA -0.269 53.723 54.000 -0.014 0.000 1.069 69 D CB 0.301 41.073 40.800 -0.046 0.000 1.113 69 D HN -0.183 nan 8.370 nan 0.000 0.571 70 K N -1.132 119.260 120.400 -0.013 0.000 2.446 70 K HA 0.144 4.463 4.320 -0.000 0.000 0.203 70 K C 0.206 176.756 176.600 -0.084 0.000 1.027 70 K CA -0.223 56.061 56.287 -0.006 0.000 1.166 70 K CB 0.319 32.823 32.500 0.007 0.000 0.869 70 K HN 0.181 nan 8.250 nan 0.000 0.504 71 K N 1.364 121.673 120.400 -0.151 0.000 2.098 71 K HA 0.331 4.650 4.320 -0.000 0.000 0.261 71 K C -0.621 175.690 176.600 -0.481 0.000 0.987 71 K CA -0.446 55.673 56.287 -0.280 0.000 0.916 71 K CB 1.789 34.147 32.500 -0.237 0.000 1.039 71 K HN -0.208 nan 8.250 nan 0.000 0.455 72 V N 3.265 122.708 119.914 -0.785 0.000 2.407 72 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 72 V C -0.662 174.921 176.094 -0.852 0.000 1.018 72 V CA -0.800 60.810 62.300 -1.150 0.000 0.842 72 V CB 1.449 32.183 31.823 -1.814 0.000 0.996 72 V HN 0.658 nan 8.190 nan 0.000 0.426 73 K N 4.934 124.976 120.400 -0.596 0.000 2.221 73 K HA 0.869 5.188 4.320 -0.000 0.000 0.258 73 K C -1.359 175.303 176.600 0.103 0.000 0.944 73 K CA -0.403 55.716 56.287 -0.280 0.000 0.823 73 K CB 1.707 33.926 32.500 -0.468 0.000 1.113 73 K HN 0.611 nan 8.250 nan 0.000 0.431 74 L N 2.073 123.463 121.223 0.279 0.000 2.464 74 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 74 L C -1.304 175.952 176.870 0.644 0.000 0.965 74 L CA -1.172 53.955 54.840 0.479 0.000 0.833 74 L CB 1.148 43.286 42.059 0.131 0.000 1.296 74 L HN 0.463 nan 8.230 nan 0.000 0.405 75 Y N 1.309 121.900 120.300 0.484 0.000 2.409 75 Y HA 0.659 5.209 4.550 -0.000 0.000 0.343 75 Y C -0.338 175.733 175.900 0.284 0.000 0.973 75 Y CA -0.741 57.524 58.100 0.274 0.000 1.064 75 Y CB 2.436 40.784 38.460 -0.186 0.000 1.207 75 Y HN 0.628 nan 8.280 nan 0.000 0.452 76 S N 4.933 120.406 115.700 -0.378 0.000 2.718 76 S HA 0.239 4.708 4.470 -0.000 0.000 0.294 76 S C 0.438 174.661 174.600 -0.628 0.000 1.157 76 S CA -0.621 57.258 58.200 -0.535 0.000 1.121 76 S CB 0.628 63.340 63.200 -0.813 0.000 1.015 76 S HN 0.838 nan 8.310 nan 0.000 0.479 77 E N 3.729 123.656 120.200 -0.454 0.000 2.393 77 E HA -0.143 4.207 4.350 -0.000 0.000 0.201 77 E C 0.666 177.088 176.600 -0.297 0.000 1.025 77 E CA 1.187 57.411 56.400 -0.292 0.000 0.856 77 E CB -0.041 29.586 29.700 -0.122 0.000 0.771 77 E HN 0.798 nan 8.360 nan 0.000 0.526 78 N N -1.308 117.151 118.700 -0.402 0.000 2.405 78 N HA 0.009 4.749 4.740 -0.000 0.000 0.175 78 N C -0.231 174.870 175.510 -0.681 0.000 1.051 78 N CA 0.311 53.014 53.050 -0.578 0.000 0.899 78 N CB 0.318 38.337 38.487 -0.779 0.000 1.000 78 N HN -0.003 nan 8.380 nan 0.000 0.451 79 F N -0.062 119.769 119.950 -0.198 0.000 2.769 79 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 79 F C -1.910 173.803 175.800 -0.145 0.000 1.285 79 F CA -1.738 56.196 58.000 -0.110 0.000 1.199 79 F CB 1.866 40.843 39.000 -0.037 0.000 1.558 79 F HN -0.130 nan 8.300 nan 0.000 0.583 80 P HA -0.119 nan 4.420 nan 0.000 0.223 80 P C 1.327 178.709 177.300 0.137 0.000 1.151 80 P CA 1.009 64.105 63.100 -0.006 0.000 0.787 80 P CB 0.392 32.138 31.700 0.076 0.000 0.788 81 K N -0.378 120.098 120.400 0.127 0.000 2.555 81 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 81 K C 1.703 178.382 176.600 0.131 0.000 1.032 81 K CA 0.481 56.843 56.287 0.126 0.000 1.004 81 K CB -0.630 31.937 32.500 0.112 0.000 0.804 81 K HN 0.174 nan 8.250 nan 0.000 0.496 82 L N -1.856 119.462 121.223 0.158 0.000 2.513 82 L HA 0.251 4.591 4.340 -0.000 0.000 0.222 82 L C 1.256 178.240 176.870 0.190 0.000 1.096 82 L CA 0.151 55.086 54.840 0.157 0.000 0.857 82 L CB -0.628 41.545 42.059 0.190 0.000 1.026 82 L HN 0.340 nan 8.230 nan 0.000 0.469 83 G N 0.811 109.769 108.800 0.262 0.000 2.569 83 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.259 83 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.259 83 G C -0.212 174.950 174.900 0.437 0.000 1.263 83 G CA -0.294 45.017 45.100 0.352 0.000 0.928 83 G HN -0.048 nan 8.290 nan 0.000 0.572 84 V N 0.870 120.975 119.914 0.317 0.000 2.686 84 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 84 V C 0.931 177.145 176.094 0.200 0.000 1.057 84 V CA -0.087 62.407 62.300 0.323 0.000 1.012 84 V CB 1.337 33.313 31.823 0.255 0.000 1.006 84 V HN 0.603 nan 8.190 nan 0.000 0.477 85 I N 4.528 125.202 120.570 0.173 0.000 2.493 85 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 85 I C -0.080 176.029 176.117 -0.014 0.000 0.998 85 I CA -0.291 61.040 61.300 0.052 0.000 1.137 85 I CB 1.684 39.653 38.000 -0.052 0.000 1.310 85 I HN 0.794 nan 8.210 nan 0.000 0.445 86 E N 5.703 125.882 120.200 -0.036 0.000 2.446 86 E HA 0.761 5.111 4.350 -0.000 0.000 0.276 86 E C -1.503 175.078 176.600 -0.032 0.000 0.969 86 E CA -0.758 55.540 56.400 -0.169 0.000 0.800 86 E CB 2.969 32.549 29.700 -0.200 0.000 1.341 86 E HN 0.415 nan 8.360 nan 0.000 0.460 87 F N -1.308 118.566 119.950 -0.127 0.000 2.793 87 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 87 F C -2.218 173.514 175.800 -0.113 0.000 1.147 87 F CA -1.256 56.680 58.000 -0.107 0.000 0.930 87 F CB 0.408 39.344 39.000 -0.106 0.000 1.277 87 F HN 0.422 nan 8.300 nan 0.000 0.443 88 D N 1.403 121.875 120.400 0.121 0.000 2.385 88 D HA 0.303 4.943 4.640 -0.000 0.000 0.254 88 D C 0.806 177.219 176.300 0.189 0.000 1.053 88 D CA -0.880 53.129 54.000 0.016 0.000 0.992 88 D CB 1.209 42.000 40.800 -0.016 0.000 1.145 88 D HN 0.830 nan 8.370 nan 0.000 0.523 89 L N -0.018 121.258 121.223 0.089 0.000 2.772 89 L HA -0.179 4.161 4.340 -0.000 0.000 0.243 89 L C 0.409 177.340 176.870 0.102 0.000 1.187 89 L CA 1.433 56.348 54.840 0.125 0.000 0.844 89 L CB -0.575 41.518 42.059 0.056 0.000 0.985 89 L HN 0.538 nan 8.230 nan 0.000 0.459 90 D N -3.101 117.359 120.400 0.100 0.000 2.503 90 D HA -0.047 4.593 4.640 -0.000 0.000 0.218 90 D C 0.933 177.253 176.300 0.033 0.000 1.183 90 D CA -0.078 53.951 54.000 0.049 0.000 0.827 90 D CB 0.249 41.065 40.800 0.027 0.000 1.034 90 D HN 0.307 nan 8.370 nan 0.000 0.510 91 E N 0.240 120.470 120.200 0.050 0.000 2.498 91 E HA 0.078 4.427 4.350 -0.000 0.000 0.203 91 E C 2.086 178.604 176.600 -0.136 0.000 1.013 91 E CA 0.335 56.720 56.400 -0.024 0.000 0.927 91 E CB 0.777 30.473 29.700 -0.007 0.000 1.012 91 E HN 0.201 nan 8.360 nan 0.000 0.482 92 V N -0.287 119.543 119.914 -0.140 0.000 2.439 92 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 92 V C 1.760 177.773 176.094 -0.135 0.000 1.074 92 V CA 1.926 64.077 62.300 -0.248 0.000 1.076 92 V CB -0.456 31.270 31.823 -0.161 0.000 0.664 92 V HN 0.196 nan 8.190 nan 0.000 0.461 93 E N 0.507 120.688 120.200 -0.032 0.000 2.208 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 93 E C 0.641 177.309 176.600 0.114 0.000 0.988 93 E CA 0.484 56.936 56.400 0.086 0.000 0.828 93 E CB 0.005 29.729 29.700 0.039 0.000 0.763 93 E HN 0.656 nan 8.360 nan 0.000 0.478 94 K N 2.146 122.551 120.400 0.008 0.000 2.264 94 K HA 0.216 4.536 4.320 -0.000 0.000 0.277 94 K C -0.268 176.281 176.600 -0.085 0.000 1.067 94 K CA -0.193 56.065 56.287 -0.050 0.000 0.900 94 K CB 1.306 33.769 32.500 -0.061 0.000 1.124 94 K HN -0.094 nan 8.250 nan 0.000 0.469 95 K N 1.312 121.611 120.400 -0.167 0.000 2.234 95 K HA 0.054 4.374 4.320 -0.000 0.000 0.251 95 K C -0.275 176.234 176.600 -0.152 0.000 1.011 95 K CA 0.091 56.261 56.287 -0.195 0.000 0.889 95 K CB 0.383 32.662 32.500 -0.369 0.000 1.011 95 K HN 0.430 nan 8.250 nan 0.000 0.505 96 D N 1.052 121.368 120.400 -0.141 0.000 2.420 96 D HA 0.183 4.822 4.640 -0.000 0.000 0.255 96 D C 0.662 176.900 176.300 -0.104 0.000 1.185 96 D CA 0.102 54.036 54.000 -0.110 0.000 0.904 96 D CB 1.198 41.940 40.800 -0.097 0.000 1.102 96 D HN 0.734 nan 8.370 nan 0.000 0.534 97 G N 3.175 111.915 108.800 -0.099 0.000 2.629 97 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.335 97 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.335 97 G C 0.376 175.215 174.900 -0.102 0.000 1.347 97 G CA 0.129 45.175 45.100 -0.090 0.000 0.979 97 G HN 0.580 nan 8.290 nan 0.000 0.534 98 E N 0.468 120.620 120.200 -0.081 0.000 2.405 98 E HA 0.349 4.699 4.350 -0.000 0.000 0.214 98 E C 0.535 177.111 176.600 -0.039 0.000 1.101 98 E CA -0.364 55.992 56.400 -0.073 0.000 1.254 98 E CB 0.019 29.684 29.700 -0.058 0.000 1.240 98 E HN 0.328 nan 8.360 nan 0.000 0.439 99 L N 1.402 122.598 121.223 -0.045 0.000 2.436 99 L HA 0.120 4.460 4.340 -0.000 0.000 0.265 99 L C 1.893 178.818 176.870 0.091 0.000 1.168 99 L CA -0.555 54.284 54.840 -0.002 0.000 0.815 99 L CB 0.298 42.321 42.059 -0.060 0.000 1.109 99 L HN 0.513 nan 8.230 nan 0.000 0.462 100 W N 1.529 122.882 121.300 0.087 0.000 2.350 100 W HA -0.207 4.453 4.660 -0.000 0.000 0.289 100 W C 1.656 178.341 176.519 0.276 0.000 1.215 100 W CA 1.172 58.661 57.345 0.241 0.000 1.236 100 W CB -0.833 28.729 29.460 0.170 0.000 1.130 100 W HN 0.739 nan 8.180 nan 0.000 0.541 101 S N 1.180 116.696 115.700 -0.306 0.000 2.469 101 S HA -0.232 4.238 4.470 -0.000 0.000 0.238 101 S C 1.415 175.951 174.600 -0.107 0.000 0.998 101 S CA 1.274 59.252 58.200 -0.370 0.000 0.957 101 S CB -0.769 62.224 63.200 -0.345 0.000 0.764 101 S HN 0.216 nan 8.310 nan 0.000 0.514 102 N N 1.714 120.388 118.700 -0.044 0.000 2.104 102 N HA -0.078 4.662 4.740 -0.000 0.000 0.190 102 N C 1.331 176.845 175.510 0.007 0.000 1.024 102 N CA 1.639 54.675 53.050 -0.024 0.000 0.853 102 N CB -0.722 37.685 38.487 -0.133 0.000 1.008 102 N HN 0.608 nan 8.380 nan 0.000 0.424 103 Y N 0.500 120.879 120.300 0.132 0.000 2.224 103 Y HA -0.079 4.471 4.550 -0.000 0.000 0.289 103 Y C 2.365 178.305 175.900 0.068 0.000 1.146 103 Y CA 0.565 58.738 58.100 0.121 0.000 1.182 103 Y CB -0.403 38.162 38.460 0.176 0.000 0.983 103 Y HN -0.134 nan 8.280 nan 0.000 0.524 104 V N -0.166 119.898 119.914 0.251 0.000 2.453 104 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 104 V C 2.096 178.221 176.094 0.051 0.000 1.048 104 V CA 1.641 64.067 62.300 0.210 0.000 1.049 104 V CB -0.498 31.499 31.823 0.290 0.000 0.672 104 V HN 0.301 nan 8.190 nan 0.000 0.457 105 K N 0.564 120.861 120.400 -0.172 0.000 2.002 105 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 105 K C 2.305 178.545 176.600 -0.601 0.000 1.048 105 K CA 1.582 57.620 56.287 -0.415 0.000 0.930 105 K CB -0.780 31.422 32.500 -0.496 0.000 0.714 105 K HN 0.522 nan 8.250 nan 0.000 0.438 106 G N 1.144 109.374 108.800 -0.951 0.000 2.446 106 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 106 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 106 G C 1.443 176.081 174.900 -0.436 0.000 1.168 106 G CA 0.771 45.169 45.100 -1.170 0.000 0.771 106 G HN 0.079 nan 8.290 nan 0.000 0.551 107 M N 0.547 120.019 119.600 -0.214 0.000 2.108 107 M HA 0.015 4.494 4.480 -0.000 0.000 0.261 107 M C 2.640 178.879 176.300 -0.102 0.000 1.066 107 M CA 0.983 56.227 55.300 -0.094 0.000 1.107 107 M CB -0.898 31.694 32.600 -0.013 0.000 1.356 107 M HN 0.259 nan 8.290 nan 0.000 0.406 108 I N -0.940 119.568 120.570 -0.104 0.000 2.179 108 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 108 I C 2.329 178.383 176.117 -0.105 0.000 1.088 108 I CA 1.115 62.371 61.300 -0.072 0.000 1.357 108 I CB -0.742 37.250 38.000 -0.013 0.000 1.051 108 I HN 0.052 nan 8.210 nan 0.000 0.409 109 V N 0.721 120.523 119.914 -0.188 0.000 2.233 109 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 109 V C 2.618 178.656 176.094 -0.093 0.000 1.050 109 V CA 1.821 64.023 62.300 -0.163 0.000 1.010 109 V CB -0.561 31.093 31.823 -0.282 0.000 0.637 109 V HN 0.344 nan 8.190 nan 0.000 0.444 110 M N -0.886 118.653 119.600 -0.100 0.000 2.080 110 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 110 M C 2.180 178.490 176.300 0.017 0.000 1.068 110 M CA 1.639 56.923 55.300 -0.027 0.000 1.109 110 M CB -1.494 31.096 32.600 -0.016 0.000 1.342 110 M HN 0.243 nan 8.290 nan 0.000 0.405 111 L N -0.319 120.905 121.223 0.002 0.000 1.990 111 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 111 L C 2.578 179.533 176.870 0.143 0.000 1.072 111 L CA 1.568 56.441 54.840 0.055 0.000 0.755 111 L CB -0.503 41.537 42.059 -0.032 0.000 0.889 111 L HN 0.333 nan 8.230 nan 0.000 0.432 112 K N -0.550 119.877 120.400 0.044 0.000 2.063 112 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 112 K C 1.974 178.586 176.600 0.020 0.000 1.048 112 K CA 1.314 57.617 56.287 0.026 0.000 0.928 112 K CB -0.526 31.963 32.500 -0.019 0.000 0.713 112 K HN 0.443 nan 8.250 nan 0.000 0.442 113 G N 0.617 109.428 108.800 0.018 0.000 2.501 113 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 113 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 113 G C 1.226 176.132 174.900 0.010 0.000 1.114 113 G CA 0.916 46.022 45.100 0.010 0.000 0.757 113 G HN 0.360 nan 8.290 nan 0.000 0.559 114 A N -0.741 122.105 122.820 0.045 0.000 2.345 114 A HA 0.531 4.851 4.320 -0.000 0.000 0.225 114 A C 1.857 179.307 177.584 -0.224 0.000 1.243 114 A CA 1.038 53.086 52.037 0.018 0.000 0.875 114 A CB -0.250 18.881 19.000 0.219 0.000 0.929 114 A HN 1.464 nan 8.150 nan 0.000 0.502 115 G N -1.854 106.829 108.800 -0.195 0.000 2.194 115 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 115 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 115 G C 0.048 174.768 174.900 -0.300 0.000 0.987 115 G CA 0.122 45.053 45.100 -0.282 0.000 0.635 115 G HN 0.449 nan 8.290 nan 0.000 0.520 116 Y N 1.032 121.315 120.300 -0.027 0.000 2.397 116 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 116 Y C 0.833 176.694 175.900 -0.065 0.000 1.213 116 Y CA -0.209 57.869 58.100 -0.037 0.000 1.391 116 Y CB 0.731 39.169 38.460 -0.037 0.000 1.293 116 Y HN -0.045 nan 8.280 nan 0.000 0.557 117 E N 3.293 123.543 120.200 0.084 0.000 2.141 117 E HA 0.322 4.672 4.350 -0.000 0.000 0.259 117 E C -1.140 175.361 176.600 -0.164 0.000 0.883 117 E CA -0.436 55.948 56.400 -0.027 0.000 0.744 117 E CB 1.095 30.784 29.700 -0.019 0.000 1.150 117 E HN 0.587 nan 8.360 nan 0.000 0.420 118 I N 4.335 124.711 120.570 -0.323 0.000 2.276 118 I HA 0.067 4.236 4.170 -0.000 0.000 0.290 118 I C 0.990 176.847 176.117 -0.434 0.000 1.109 118 I CA -0.267 60.569 61.300 -0.774 0.000 1.229 118 I CB 0.476 38.058 38.000 -0.698 0.000 1.452 118 I HN 0.290 nan 8.210 nan 0.000 0.497 119 D N 3.936 124.162 120.400 -0.290 0.000 2.346 119 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 119 D C 0.547 176.921 176.300 0.123 0.000 1.001 119 D CA 0.509 54.501 54.000 -0.013 0.000 0.871 119 D CB 0.446 41.286 40.800 0.067 0.000 0.943 119 D HN 0.304 nan 8.370 nan 0.000 0.518 120 K N -0.429 120.175 120.400 0.340 0.000 2.346 120 K HA 0.624 4.944 4.320 -0.000 0.000 0.238 120 K C 0.331 177.193 176.600 0.438 0.000 1.039 120 K CA -0.815 55.703 56.287 0.384 0.000 0.861 120 K CB 2.315 35.049 32.500 0.390 0.000 1.278 120 K HN 0.014 nan 8.250 nan 0.000 0.460 121 G N -0.109 108.834 108.800 0.239 0.000 2.563 121 G HA2 0.608 4.568 3.960 -0.000 0.000 0.283 121 G HA3 0.608 4.568 3.960 -0.000 0.000 0.283 121 G C -0.942 174.115 174.900 0.262 0.000 1.309 121 G CA -0.207 44.950 45.100 0.095 0.000 1.022 121 G HN 0.541 nan 8.290 nan 0.000 0.501 122 F N -3.590 116.350 119.950 -0.016 0.000 2.878 122 F HA 0.650 5.176 4.527 -0.000 0.000 0.322 122 F C -1.294 174.469 175.800 -0.061 0.000 1.154 122 F CA -1.356 56.634 58.000 -0.016 0.000 0.896 122 F CB 1.093 40.127 39.000 0.056 0.000 1.313 122 F HN 0.497 nan 8.300 nan 0.000 0.451 123 E N 0.975 121.345 120.200 0.284 0.000 2.207 123 E HA 0.731 5.081 4.350 -0.000 0.000 0.270 123 E C -1.913 175.079 176.600 0.653 0.000 0.927 123 E CA -1.062 55.457 56.400 0.198 0.000 0.799 123 E CB 2.624 32.325 29.700 0.002 0.000 1.172 123 E HN 0.696 nan 8.360 nan 0.000 0.404 124 L N 3.865 125.540 121.223 0.754 0.000 2.516 124 L HA 0.494 4.834 4.340 -0.000 0.000 0.267 124 L C -2.146 175.155 176.870 0.719 0.000 0.957 124 L CA -0.466 54.824 54.840 0.749 0.000 0.860 124 L CB 1.417 43.905 42.059 0.716 0.000 1.265 124 L HN 0.575 nan 8.230 nan 0.000 0.403 125 L N 6.686 128.276 121.223 0.611 0.000 2.322 125 L HA 0.791 5.131 4.340 -0.000 0.000 0.281 125 L C -0.876 176.139 176.870 0.243 0.000 1.014 125 L CA -0.490 54.587 54.840 0.395 0.000 0.815 125 L CB 1.343 43.654 42.059 0.419 0.000 1.247 125 L HN 0.753 nan 8.230 nan 0.000 0.421 126 I N 1.692 122.308 120.570 0.077 0.000 2.969 126 I HA 0.605 4.775 4.170 -0.000 0.000 0.307 126 I C -1.924 174.110 176.117 -0.139 0.000 1.149 126 I CA -0.830 60.435 61.300 -0.058 0.000 1.008 126 I CB 2.269 40.138 38.000 -0.219 0.000 1.232 126 I HN 0.742 nan 8.210 nan 0.000 0.435 127 K N 2.641 122.976 120.400 -0.109 0.000 2.535 127 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 127 K C -1.290 175.251 176.600 -0.098 0.000 0.942 127 K CA -0.510 55.706 56.287 -0.118 0.000 0.798 127 K CB 2.350 34.818 32.500 -0.053 0.000 1.267 127 K HN 1.076 nan 8.250 nan 0.000 0.434 128 G N 2.612 111.326 108.800 -0.144 0.000 2.666 128 G HA2 0.288 4.248 3.960 -0.000 0.000 0.303 128 G HA3 0.288 4.248 3.960 -0.000 0.000 0.303 128 G C -0.370 174.465 174.900 -0.107 0.000 1.412 128 G CA -0.556 44.474 45.100 -0.118 0.000 0.979 128 G HN 0.685 nan 8.290 nan 0.000 0.507 129 E N 1.324 121.490 120.200 -0.056 0.000 2.481 129 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 129 E C 0.468 177.014 176.600 -0.090 0.000 1.047 129 E CA 0.114 56.475 56.400 -0.065 0.000 0.867 129 E CB 0.233 29.913 29.700 -0.034 0.000 0.858 129 E HN 0.526 nan 8.360 nan 0.000 0.513 130 I N 2.922 123.439 120.570 -0.088 0.000 2.363 130 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 130 I C -2.136 173.940 176.117 -0.067 0.000 1.075 130 I CA -2.351 58.898 61.300 -0.084 0.000 1.333 130 I CB 0.128 38.082 38.000 -0.077 0.000 1.415 130 I HN -0.193 nan 8.210 nan 0.000 0.502 131 P HA 0.000 nan 4.420 nan 0.000 0.260 131 P C 1.065 178.378 177.300 0.021 0.000 1.185 131 P CA 0.182 63.278 63.100 -0.008 0.000 0.763 131 P CB 0.418 32.135 31.700 0.029 0.000 0.776 132 T N 2.813 117.393 114.554 0.044 0.000 2.602 132 T HA -0.269 4.081 4.350 -0.000 0.000 0.264 132 T C 1.185 175.931 174.700 0.076 0.000 1.085 132 T CA 2.446 64.599 62.100 0.089 0.000 1.164 132 T CB -0.381 68.576 68.868 0.148 0.000 0.860 132 T HN 0.597 nan 8.240 nan 0.000 0.442 133 A N 0.413 123.281 122.820 0.080 0.000 2.749 133 A HA 0.504 4.824 4.320 -0.000 0.000 0.299 133 A C 1.702 179.341 177.584 0.092 0.000 1.105 133 A CA 0.345 52.434 52.037 0.086 0.000 0.987 133 A CB 0.248 19.304 19.000 0.093 0.000 1.180 133 A HN 0.433 nan 8.150 nan 0.000 0.528 134 S N -1.215 114.532 115.700 0.078 0.000 2.453 134 S HA 0.268 4.738 4.470 -0.000 0.000 0.231 134 S C 1.606 176.257 174.600 0.084 0.000 1.005 134 S CA 0.906 59.158 58.200 0.086 0.000 0.949 134 S CB -0.248 62.991 63.200 0.065 0.000 0.774 134 S HN 1.907 nan 8.310 nan 0.000 0.510 135 G N 1.159 110.005 108.800 0.077 0.000 2.159 135 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 135 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 135 G C 0.364 175.300 174.900 0.059 0.000 0.977 135 G CA 0.396 45.545 45.100 0.082 0.000 0.652 135 G HN 0.550 nan 8.290 nan 0.000 0.531 136 L N 0.518 121.766 121.223 0.041 0.000 2.685 136 L HA 0.359 4.699 4.340 -0.000 0.000 0.233 136 L C 1.159 178.030 176.870 0.002 0.000 1.173 136 L CA 0.446 55.299 54.840 0.021 0.000 0.961 136 L CB -0.129 41.934 42.059 0.007 0.000 1.217 136 L HN 0.360 nan 8.230 nan 0.000 0.478 137 S N -0.712 114.991 115.700 0.005 0.000 3.968 137 S HA -0.157 4.313 4.470 -0.000 0.000 0.373 137 S C 1.375 175.945 174.600 -0.051 0.000 0.974 137 S CA 0.524 58.717 58.200 -0.013 0.000 1.124 137 S CB -1.629 61.571 63.200 -0.001 0.000 0.862 137 S HN 0.673 nan 8.310 nan 0.000 0.492 138 S N 0.933 116.598 115.700 -0.059 0.000 2.368 138 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 138 S C 2.093 176.584 174.600 -0.181 0.000 1.030 138 S CA 1.242 59.379 58.200 -0.105 0.000 0.999 138 S CB -0.560 62.593 63.200 -0.077 0.000 0.844 138 S HN 0.880 nan 8.310 nan 0.000 0.459 139 S N 3.498 119.088 115.700 -0.184 0.000 2.343 139 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 139 S C 2.330 176.815 174.600 -0.192 0.000 1.033 139 S CA 0.952 58.965 58.200 -0.312 0.000 1.014 139 S CB -1.162 61.981 63.200 -0.095 0.000 0.915 139 S HN 0.707 nan 8.310 nan 0.000 0.435 140 A N 1.720 124.496 122.820 -0.073 0.000 1.917 140 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 140 A C 2.378 179.913 177.584 -0.081 0.000 1.182 140 A CA 2.183 54.199 52.037 -0.036 0.000 0.633 140 A CB -1.346 17.650 19.000 -0.006 0.000 0.819 140 A HN 0.511 nan 8.150 nan 0.000 0.448 141 S N -0.726 114.902 115.700 -0.119 0.000 2.365 141 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 141 S C 1.959 176.459 174.600 -0.166 0.000 1.039 141 S CA 1.785 59.886 58.200 -0.164 0.000 1.033 141 S CB -0.487 62.596 63.200 -0.195 0.000 0.887 141 S HN 0.587 nan 8.310 nan 0.000 0.447 142 L N 1.671 122.796 121.223 -0.165 0.000 2.017 142 L HA 0.017 4.356 4.340 -0.000 0.000 0.208 142 L C 2.204 179.047 176.870 -0.046 0.000 1.073 142 L CA 2.176 56.941 54.840 -0.124 0.000 0.745 142 L CB -1.082 40.868 42.059 -0.182 0.000 0.894 142 L HN 0.366 nan 8.230 nan 0.000 0.432 143 E N -0.574 119.603 120.200 -0.037 0.000 2.058 143 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 143 E C 2.187 178.774 176.600 -0.021 0.000 0.997 143 E CA 1.704 58.124 56.400 0.034 0.000 0.801 143 E CB -0.306 29.439 29.700 0.075 0.000 0.746 143 E HN 0.420 nan 8.360 nan 0.000 0.450 144 L N 0.276 121.463 121.223 -0.060 0.000 2.093 144 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 144 L C 2.231 179.030 176.870 -0.118 0.000 1.085 144 L CA 0.608 55.392 54.840 -0.095 0.000 0.755 144 L CB -0.287 41.707 42.059 -0.109 0.000 0.904 144 L HN 0.173 nan 8.230 nan 0.000 0.435 145 L N -0.916 120.236 121.223 -0.117 0.000 2.012 145 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 145 L C 2.411 179.195 176.870 -0.145 0.000 1.073 145 L CA 1.741 56.507 54.840 -0.123 0.000 0.748 145 L CB -0.517 41.486 42.059 -0.092 0.000 0.891 145 L HN 0.017 nan 8.230 nan 0.000 0.431 146 V N -0.147 119.721 119.914 -0.076 0.000 2.343 146 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 146 V C 2.605 178.608 176.094 -0.153 0.000 1.051 146 V CA 1.588 63.842 62.300 -0.077 0.000 1.036 146 V CB -1.745 30.098 31.823 0.034 0.000 0.654 146 V HN 0.624 nan 8.190 nan 0.000 0.451 147 G N 1.068 109.792 108.800 -0.127 0.000 2.628 147 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.217 147 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.217 147 G C 1.788 176.566 174.900 -0.204 0.000 1.240 147 G CA 2.133 47.144 45.100 -0.148 0.000 0.792 147 G HN 0.633 nan 8.290 nan 0.000 0.593 148 V N -0.978 118.804 119.914 -0.220 0.000 2.490 148 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 148 V C 2.689 178.485 176.094 -0.496 0.000 1.061 148 V CA 1.978 64.132 62.300 -0.244 0.000 1.064 148 V CB -0.781 30.977 31.823 -0.109 0.000 0.670 148 V HN 0.170 nan 8.190 nan 0.000 0.461 149 V N 0.572 120.071 119.914 -0.691 0.000 2.244 149 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 149 V C 2.678 178.466 176.094 -0.511 0.000 1.042 149 V CA 2.499 64.217 62.300 -0.970 0.000 1.006 149 V CB -0.619 30.758 31.823 -0.744 0.000 0.641 149 V HN 0.503 nan 8.190 nan 0.000 0.446 150 L N 0.212 121.230 121.223 -0.341 0.000 2.013 150 L HA -0.276 4.063 4.340 -0.000 0.000 0.212 150 L C 2.409 179.239 176.870 -0.067 0.000 1.073 150 L CA 2.326 57.080 54.840 -0.143 0.000 0.753 150 L CB -0.896 41.087 42.059 -0.126 0.000 0.890 150 L HN 0.436 nan 8.230 nan 0.000 0.432 151 D N -0.396 119.912 120.400 -0.153 0.000 2.228 151 D HA -0.247 4.393 4.640 -0.000 0.000 0.203 151 D C 1.697 177.961 176.300 -0.060 0.000 0.988 151 D CA 1.526 55.451 54.000 -0.124 0.000 0.864 151 D CB 0.119 40.827 40.800 -0.153 0.000 0.928 151 D HN 0.358 nan 8.370 nan 0.000 0.469 152 D N -1.556 118.792 120.400 -0.086 0.000 2.290 152 D HA 0.045 4.685 4.640 -0.000 0.000 0.224 152 D C 2.161 178.442 176.300 -0.030 0.000 0.967 152 D CA 0.442 54.453 54.000 0.018 0.000 0.893 152 D CB 0.098 41.054 40.800 0.261 0.000 1.037 152 D HN 0.155 nan 8.370 nan 0.000 0.477 153 L N -0.347 120.790 121.223 -0.143 0.000 1.989 153 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 153 L C 1.615 178.245 176.870 -0.399 0.000 1.071 153 L CA 1.027 55.675 54.840 -0.322 0.000 0.749 153 L CB -0.624 41.102 42.059 -0.554 0.000 0.890 153 L HN 0.089 nan 8.230 nan 0.000 0.431 154 F N 0.040 119.949 119.950 -0.068 0.000 2.769 154 F HA 0.079 4.606 4.527 -0.000 0.000 0.304 154 F C 0.577 176.371 175.800 -0.011 0.000 1.158 154 F CA -0.228 57.755 58.000 -0.029 0.000 1.398 154 F CB -1.102 37.881 39.000 -0.029 0.000 1.094 154 F HN 0.140 nan 8.300 nan 0.000 0.553 155 N N 0.720 119.465 118.700 0.075 0.000 2.714 155 N HA -0.217 4.523 4.740 -0.000 0.000 0.252 155 N C -0.890 174.668 175.510 0.080 0.000 1.014 155 N CA 0.136 53.222 53.050 0.059 0.000 0.735 155 N CB -1.545 36.971 38.487 0.047 0.000 0.924 155 N HN 0.217 nan 8.380 nan 0.000 0.540 156 L N -0.510 120.751 121.223 0.063 0.000 2.439 156 L HA 0.346 4.686 4.340 -0.000 0.000 0.259 156 L C 1.131 178.002 176.870 0.002 0.000 1.129 156 L CA -0.371 54.498 54.840 0.048 0.000 0.803 156 L CB 0.525 42.539 42.059 -0.075 0.000 1.161 156 L HN 0.168 nan 8.230 nan 0.000 0.462 157 N N 0.488 119.212 118.700 0.040 0.000 2.806 157 N HA 0.178 4.918 4.740 -0.000 0.000 0.315 157 N C -1.056 174.450 175.510 -0.007 0.000 1.738 157 N CA -0.110 52.955 53.050 0.025 0.000 0.993 157 N CB 0.993 39.516 38.487 0.059 0.000 1.324 157 N HN 0.240 nan 8.380 nan 0.000 0.493 158 V N 2.278 122.088 119.914 -0.173 0.000 2.485 158 V HA 0.120 4.240 4.120 -0.000 0.000 0.287 158 V C -1.841 174.188 176.094 -0.109 0.000 1.022 158 V CA -0.981 61.167 62.300 -0.254 0.000 1.067 158 V CB 0.123 31.666 31.823 -0.466 0.000 0.967 158 V HN 0.159 nan 8.190 nan 0.000 0.479 159 P HA 0.233 nan 4.420 nan 0.000 0.276 159 P C 0.622 177.894 177.300 -0.047 0.000 1.230 159 P CA -0.481 62.620 63.100 0.001 0.000 0.776 159 P CB 0.780 32.525 31.700 0.074 0.000 0.888 160 R N 3.409 123.841 120.500 -0.112 0.000 2.133 160 R HA -0.205 4.134 4.340 -0.000 0.000 0.245 160 R C 1.811 178.022 176.300 -0.148 0.000 1.137 160 R CA 1.833 57.764 56.100 -0.282 0.000 0.947 160 R CB -1.771 28.172 30.300 -0.596 0.000 0.865 160 R HN 0.388 nan 8.270 nan 0.000 0.437 161 L N 1.123 122.424 121.223 0.130 0.000 1.990 161 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 161 L C 2.190 179.167 176.870 0.177 0.000 1.072 161 L CA 2.458 57.486 54.840 0.313 0.000 0.755 161 L CB -1.082 41.188 42.059 0.352 0.000 0.889 161 L HN 0.474 nan 8.230 nan 0.000 0.432 162 E N -0.846 119.427 120.200 0.121 0.000 2.031 162 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 162 E C 2.373 179.003 176.600 0.050 0.000 0.994 162 E CA 1.349 57.810 56.400 0.102 0.000 0.800 162 E CB -0.278 29.492 29.700 0.117 0.000 0.752 162 E HN 0.502 nan 8.360 nan 0.000 0.447 163 L N 0.573 121.785 121.223 -0.019 0.000 2.021 163 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 163 L C 2.485 179.339 176.870 -0.027 0.000 1.074 163 L CA 1.471 56.268 54.840 -0.072 0.000 0.760 163 L CB -0.445 41.532 42.059 -0.138 0.000 0.889 163 L HN 0.210 nan 8.230 nan 0.000 0.433 164 V N -0.546 119.372 119.914 0.006 0.000 2.358 164 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 164 V C 2.411 178.571 176.094 0.111 0.000 1.047 164 V CA 1.656 63.996 62.300 0.066 0.000 1.035 164 V CB -0.344 31.573 31.823 0.157 0.000 0.658 164 V HN 0.545 nan 8.190 nan 0.000 0.452 165 Q N -0.764 119.111 119.800 0.125 0.000 2.230 165 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 165 Q C 2.227 178.282 176.000 0.092 0.000 0.963 165 Q CA 1.090 56.967 55.803 0.122 0.000 0.866 165 Q CB -0.078 28.736 28.738 0.127 0.000 0.931 165 Q HN 0.552 nan 8.270 nan 0.000 0.452 166 L N -0.520 120.745 121.223 0.069 0.000 2.072 166 L HA -0.066 4.273 4.340 -0.000 0.000 0.205 166 L C 2.361 179.258 176.870 0.045 0.000 1.079 166 L CA 1.125 55.995 54.840 0.050 0.000 0.752 166 L CB -0.728 41.347 42.059 0.027 0.000 0.906 166 L HN 0.325 nan 8.230 nan 0.000 0.436 167 G N -0.817 108.008 108.800 0.041 0.000 2.422 167 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 167 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 167 G C 1.500 176.446 174.900 0.078 0.000 1.146 167 G CA 0.613 45.743 45.100 0.051 0.000 0.769 167 G HN 0.392 nan 8.290 nan 0.000 0.547 168 Q N 0.229 120.082 119.800 0.087 0.000 2.119 168 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 168 Q C 2.423 178.476 176.000 0.088 0.000 0.972 168 Q CA 1.569 57.431 55.803 0.098 0.000 0.847 168 Q CB -0.207 28.602 28.738 0.118 0.000 0.903 168 Q HN 0.498 nan 8.270 nan 0.000 0.433 169 K N -0.499 119.950 120.400 0.081 0.000 2.103 169 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 169 K C 1.872 178.515 176.600 0.073 0.000 1.048 169 K CA 1.791 58.121 56.287 0.072 0.000 0.930 169 K CB -0.039 32.500 32.500 0.065 0.000 0.716 169 K HN 0.186 nan 8.250 nan 0.000 0.444 170 T N 0.630 115.229 114.554 0.074 0.000 2.737 170 T HA -0.139 4.210 4.350 -0.000 0.000 0.265 170 T C 1.510 176.280 174.700 0.118 0.000 1.038 170 T CA 1.551 63.705 62.100 0.090 0.000 1.144 170 T CB -0.240 68.672 68.868 0.073 0.000 0.866 170 T HN 0.339 nan 8.240 nan 0.000 0.434 171 E N 1.738 122.007 120.200 0.115 0.000 2.049 171 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 171 E C 1.990 178.615 176.600 0.041 0.000 1.007 171 E CA 1.736 58.201 56.400 0.108 0.000 0.809 171 E CB -0.480 29.282 29.700 0.102 0.000 0.749 171 E HN 0.556 nan 8.360 nan 0.000 0.450 172 N N -0.576 118.146 118.700 0.036 0.000 2.062 172 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 172 N C 1.303 176.810 175.510 -0.006 0.000 1.042 172 N CA 1.271 54.321 53.050 0.000 0.000 0.845 172 N CB -0.109 38.395 38.487 0.028 0.000 1.024 172 N HN 0.149 nan 8.380 nan 0.000 0.424 173 D N -0.518 119.902 120.400 0.034 0.000 2.120 173 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 173 D C 1.511 177.842 176.300 0.051 0.000 0.972 173 D CA 0.850 54.873 54.000 0.039 0.000 0.837 173 D CB -0.151 40.684 40.800 0.058 0.000 0.989 173 D HN 0.232 nan 8.370 nan 0.000 0.469 174 Y N 0.497 120.757 120.300 -0.066 0.000 2.190 174 Y HA -0.000 4.550 4.550 -0.000 0.000 0.290 174 Y C 2.052 177.867 175.900 -0.141 0.000 1.115 174 Y CA 0.721 58.761 58.100 -0.099 0.000 1.107 174 Y CB -0.085 38.314 38.460 -0.100 0.000 1.033 174 Y HN -0.193 nan 8.280 nan 0.000 0.502 175 I N 0.169 120.720 120.570 -0.030 0.000 2.226 175 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 175 I C 1.789 177.802 176.117 -0.173 0.000 1.100 175 I CA 1.972 63.160 61.300 -0.187 0.000 1.374 175 I CB -1.659 36.240 38.000 -0.169 0.000 1.057 175 I HN 0.535 nan 8.210 nan 0.000 0.413 176 G N 0.532 109.266 108.800 -0.110 0.000 2.167 176 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.194 176 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.194 176 G C -0.004 174.830 174.900 -0.110 0.000 1.027 176 G CA 0.071 45.103 45.100 -0.115 0.000 0.717 176 G HN 0.164 nan 8.290 nan 0.000 0.501 177 V N 1.057 120.916 119.914 -0.091 0.000 2.370 177 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 177 V C 0.408 176.407 176.094 -0.157 0.000 1.023 177 V CA -1.442 60.787 62.300 -0.119 0.000 0.857 177 V CB 1.519 33.290 31.823 -0.087 0.000 0.985 177 V HN 0.336 nan 8.190 nan 0.000 0.443 178 N N 3.437 122.001 118.700 -0.226 0.000 2.513 178 N HA 0.438 5.178 4.740 -0.000 0.000 0.268 178 N C 0.059 175.488 175.510 -0.136 0.000 1.180 178 N CA 0.291 53.160 53.050 -0.301 0.000 0.948 178 N CB 1.469 39.517 38.487 -0.731 0.000 1.083 178 N HN 1.025 nan 8.380 nan 0.000 0.455 179 S N -0.116 115.607 115.700 0.040 0.000 2.656 179 S HA 0.656 5.126 4.470 -0.000 0.000 0.265 179 S C -0.301 174.532 174.600 0.388 0.000 1.132 179 S CA -0.708 57.647 58.200 0.258 0.000 0.819 179 S CB 0.717 63.966 63.200 0.080 0.000 1.119 179 S HN 0.470 nan 8.310 nan 0.000 0.476 180 G N -0.343 108.708 108.800 0.419 0.000 2.795 180 G HA2 0.652 4.612 3.960 -0.000 0.000 0.267 180 G HA3 0.652 4.612 3.960 -0.000 0.000 0.267 180 G C 0.136 175.167 174.900 0.218 0.000 1.362 180 G CA -0.747 44.560 45.100 0.345 0.000 1.048 180 G HN 0.924 nan 8.290 nan 0.000 0.547 181 I N 0.243 120.910 120.570 0.161 0.000 3.684 181 I HA 0.061 4.231 4.170 -0.000 0.000 0.304 181 I C 2.251 178.465 176.117 0.161 0.000 1.278 181 I CA -0.112 61.280 61.300 0.153 0.000 1.272 181 I CB -0.074 38.005 38.000 0.133 0.000 1.029 181 I HN 0.429 nan 8.210 nan 0.000 0.458 182 L N 1.123 122.427 121.223 0.135 0.000 1.987 182 L HA -0.357 3.983 4.340 -0.000 0.000 0.230 182 L C 1.887 178.846 176.870 0.149 0.000 1.089 182 L CA 2.499 57.413 54.840 0.124 0.000 0.802 182 L CB -0.779 41.342 42.059 0.104 0.000 0.905 182 L HN 0.300 nan 8.230 nan 0.000 0.441 183 D N -1.205 119.268 120.400 0.122 0.000 2.092 183 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 183 D C 2.187 178.549 176.300 0.103 0.000 0.994 183 D CA 1.589 55.647 54.000 0.095 0.000 0.828 183 D CB -0.418 40.419 40.800 0.062 0.000 0.963 183 D HN 0.469 nan 8.370 nan 0.000 0.450 184 Q N -0.087 119.784 119.800 0.119 0.000 2.045 184 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 184 Q C 2.064 178.161 176.000 0.161 0.000 0.991 184 Q CA 0.973 56.843 55.803 0.112 0.000 0.851 184 Q CB -0.663 28.149 28.738 0.124 0.000 0.911 184 Q HN 0.308 nan 8.270 nan 0.000 0.418 185 F N 0.390 120.398 119.950 0.097 0.000 2.095 185 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 185 F C 2.095 177.988 175.800 0.156 0.000 1.104 185 F CA 1.345 59.434 58.000 0.149 0.000 1.232 185 F CB -0.436 38.566 39.000 0.004 0.000 0.987 185 F HN 0.096 nan 8.300 nan 0.000 0.475 186 A N 0.335 123.319 122.820 0.274 0.000 1.902 186 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 186 A C 2.272 179.897 177.584 0.069 0.000 1.181 186 A CA 1.948 54.088 52.037 0.172 0.000 0.623 186 A CB -1.110 17.969 19.000 0.132 0.000 0.818 186 A HN 0.471 nan 8.150 nan 0.000 0.443 187 I N -0.665 119.924 120.570 0.032 0.000 2.286 187 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 187 I C 2.665 178.726 176.117 -0.094 0.000 1.104 187 I CA 1.055 62.335 61.300 -0.033 0.000 1.397 187 I CB -0.602 37.370 38.000 -0.047 0.000 1.072 187 I HN 0.412 nan 8.210 nan 0.000 0.417 188 G N 0.575 109.300 108.800 -0.125 0.000 2.394 188 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 188 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 188 G C 1.221 175.813 174.900 -0.514 0.000 1.176 188 G CA 0.412 45.328 45.100 -0.307 0.000 0.786 188 G HN 0.280 nan 8.290 nan 0.000 0.533 189 F N 1.830 121.540 119.950 -0.401 0.000 2.693 189 F HA 0.366 4.893 4.527 -0.000 0.000 0.303 189 F C 1.908 177.609 175.800 -0.164 0.000 1.097 189 F CA -0.914 56.848 58.000 -0.397 0.000 1.330 189 F CB 0.044 38.551 39.000 -0.823 0.000 1.067 189 F HN 0.114 nan 8.300 nan 0.000 0.565 190 G N 1.084 109.889 108.800 0.010 0.000 2.464 190 G HA2 0.160 4.120 3.960 -0.000 0.000 0.231 190 G HA3 0.160 4.120 3.960 -0.000 0.000 0.231 190 G C -0.468 174.467 174.900 0.058 0.000 1.267 190 G CA 0.013 45.143 45.100 0.050 0.000 0.863 190 G HN 0.354 nan 8.290 nan 0.000 0.559 191 E N 0.172 120.420 120.200 0.079 0.000 2.308 191 E HA 0.313 4.662 4.350 -0.000 0.000 0.275 191 E C -0.448 176.192 176.600 0.068 0.000 0.890 191 E CA -0.845 55.602 56.400 0.077 0.000 0.754 191 E CB 2.430 32.190 29.700 0.100 0.000 1.207 191 E HN 0.330 nan 8.360 nan 0.000 0.426 192 V N 5.723 125.669 119.914 0.053 0.000 2.584 192 V HA -0.104 4.016 4.120 -0.000 0.000 0.303 192 V C 1.031 177.154 176.094 0.048 0.000 1.035 192 V CA 0.883 63.209 62.300 0.042 0.000 1.172 192 V CB 0.568 32.407 31.823 0.027 0.000 0.896 192 V HN 0.841 nan 8.190 nan 0.000 0.486 193 K N 2.430 122.857 120.400 0.045 0.000 3.048 193 K HA -0.234 4.086 4.320 -0.000 0.000 0.274 193 K C -0.448 176.197 176.600 0.075 0.000 1.098 193 K CA 1.408 57.726 56.287 0.053 0.000 0.807 193 K CB -1.037 31.488 32.500 0.042 0.000 1.217 193 K HN 0.701 nan 8.250 nan 0.000 0.477 194 K N 0.048 120.496 120.400 0.079 0.000 2.371 194 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 194 K C -0.579 176.073 176.600 0.086 0.000 0.934 194 K CA 0.031 56.381 56.287 0.105 0.000 0.798 194 K CB 2.059 34.633 32.500 0.124 0.000 1.204 194 K HN 0.330 nan 8.250 nan 0.000 0.427 195 A N 2.891 125.766 122.820 0.091 0.000 2.299 195 A HA 0.775 5.095 4.320 -0.000 0.000 0.332 195 A C -0.837 176.884 177.584 0.229 0.000 1.131 195 A CA -0.731 51.330 52.037 0.040 0.000 0.844 195 A CB 0.556 19.377 19.000 -0.298 0.000 1.251 195 A HN 0.675 nan 8.150 nan 0.000 0.486 196 I N 0.739 121.479 120.570 0.282 0.000 2.362 196 I HA 0.300 4.469 4.170 -0.000 0.000 0.289 196 I C -0.396 175.972 176.117 0.418 0.000 0.994 196 I CA -0.431 61.089 61.300 0.366 0.000 1.158 196 I CB 1.826 40.033 38.000 0.345 0.000 1.315 196 I HN 0.741 nan 8.210 nan 0.000 0.451 197 E N 6.960 127.344 120.200 0.307 0.000 2.089 197 E HA 0.419 4.769 4.350 -0.000 0.000 0.284 197 E C -1.517 175.187 176.600 0.173 0.000 1.023 197 E CA -0.429 56.052 56.400 0.135 0.000 0.819 197 E CB 0.994 30.649 29.700 -0.074 0.000 1.076 197 E HN 0.452 nan 8.360 nan 0.000 0.396 198 L N 4.280 125.567 121.223 0.107 0.000 2.362 198 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 198 L C -1.243 175.448 176.870 -0.298 0.000 0.998 198 L CA -0.646 54.135 54.840 -0.097 0.000 0.820 198 L CB 1.838 43.679 42.059 -0.364 0.000 1.270 198 L HN 0.417 nan 8.230 nan 0.000 0.415 199 D N 3.445 123.539 120.400 -0.511 0.000 2.313 199 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 199 D C 0.501 176.442 176.300 -0.599 0.000 1.142 199 D CA -0.248 53.106 54.000 -1.076 0.000 0.847 199 D CB 1.479 41.677 40.800 -1.004 0.000 1.082 199 D HN 0.757 nan 8.370 nan 0.000 0.480 200 C N 3.397 122.385 119.300 -0.520 0.000 2.481 200 C HA -0.009 4.451 4.460 -0.000 0.000 0.275 200 C C 2.196 177.046 174.990 -0.233 0.000 1.419 200 C CA 0.042 58.870 59.018 -0.317 0.000 1.773 200 C CB -1.333 26.281 27.740 -0.210 0.000 1.862 200 C HN 0.716 nan 8.230 nan 0.000 0.530 201 N N 1.159 119.703 118.700 -0.261 0.000 2.250 201 N HA -0.112 4.628 4.740 -0.000 0.000 0.181 201 N C 1.690 177.124 175.510 -0.126 0.000 1.017 201 N CA 2.183 55.136 53.050 -0.161 0.000 0.866 201 N CB -0.034 38.362 38.487 -0.151 0.000 0.985 201 N HN 0.565 nan 8.380 nan 0.000 0.429 202 T N -3.011 111.446 114.554 -0.160 0.000 2.985 202 T HA 0.251 4.601 4.350 -0.000 0.000 0.254 202 T C 0.876 175.522 174.700 -0.090 0.000 1.021 202 T CA 0.092 62.132 62.100 -0.101 0.000 0.957 202 T CB -0.039 68.773 68.868 -0.093 0.000 1.047 202 T HN 0.165 nan 8.240 nan 0.000 0.511 203 L N -1.343 119.786 121.223 -0.156 0.000 4.759 203 L HA -0.169 4.171 4.340 -0.000 0.000 0.419 203 L C 0.634 177.471 176.870 -0.055 0.000 1.093 203 L CA 0.743 55.490 54.840 -0.155 0.000 1.037 203 L CB -2.795 39.231 42.059 -0.054 0.000 2.095 203 L HN 0.612 nan 8.230 nan 0.000 0.739 204 K N 1.012 121.370 120.400 -0.070 0.000 2.276 204 K HA 0.564 4.884 4.320 -0.000 0.000 0.283 204 K C -0.613 175.994 176.600 0.011 0.000 1.044 204 K CA 0.463 56.739 56.287 -0.018 0.000 0.944 204 K CB 0.613 33.084 32.500 -0.048 0.000 1.012 204 K HN 0.392 nan 8.250 nan 0.000 0.472 205 Y N -1.971 118.277 120.300 -0.087 0.000 2.615 205 Y HA 0.752 5.302 4.550 -0.000 0.000 0.341 205 Y C -0.470 175.449 175.900 0.032 0.000 1.089 205 Y CA -1.263 56.811 58.100 -0.044 0.000 1.049 205 Y CB 1.711 40.154 38.460 -0.028 0.000 1.296 205 Y HN 0.611 nan 8.280 nan 0.000 0.470 206 E N 2.366 122.622 120.200 0.093 0.000 2.275 206 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 206 E C -1.321 175.418 176.600 0.232 0.000 0.882 206 E CA -1.164 55.259 56.400 0.038 0.000 0.758 206 E CB 1.358 31.075 29.700 0.028 0.000 1.195 206 E HN 0.624 nan 8.360 nan 0.000 0.419 207 M N 3.051 122.781 119.600 0.216 0.000 2.185 207 M HA 0.286 4.766 4.480 -0.000 0.000 0.357 207 M C -0.624 175.793 176.300 0.196 0.000 1.260 207 M CA -0.600 54.854 55.300 0.255 0.000 1.124 207 M CB 0.646 33.389 32.600 0.238 0.000 1.600 207 M HN 0.203 nan 8.290 nan 0.000 0.467 208 V N 5.643 125.697 119.914 0.235 0.000 2.444 208 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 208 V C -2.192 174.048 176.094 0.242 0.000 1.022 208 V CA -1.672 60.780 62.300 0.254 0.000 0.850 208 V CB 1.807 33.849 31.823 0.365 0.000 0.992 208 V HN 0.641 nan 8.190 nan 0.000 0.426 209 P HA 0.164 nan 4.420 nan 0.000 0.276 209 P C -0.343 177.098 177.300 0.233 0.000 1.230 209 P CA -0.042 63.158 63.100 0.166 0.000 0.776 209 P CB 1.239 33.005 31.700 0.108 0.000 0.888 210 V N 4.166 124.195 119.914 0.191 0.000 2.421 210 V HA 0.056 4.176 4.120 -0.000 0.000 0.271 210 V C 0.870 177.041 176.094 0.128 0.000 1.031 210 V CA 0.485 62.938 62.300 0.254 0.000 1.032 210 V CB -0.858 31.064 31.823 0.164 0.000 1.009 210 V HN 0.499 nan 8.190 nan 0.000 0.477 211 E N 5.122 125.338 120.200 0.025 0.000 2.346 211 E HA 0.364 4.714 4.350 -0.000 0.000 0.239 211 E C 0.073 176.534 176.600 -0.232 0.000 0.943 211 E CA -0.260 56.068 56.400 -0.119 0.000 0.751 211 E CB 1.290 30.915 29.700 -0.125 0.000 1.241 211 E HN 0.623 nan 8.360 nan 0.000 0.423 212 L N 2.013 123.198 121.223 -0.063 0.000 2.693 212 L HA 0.268 4.608 4.340 -0.000 0.000 0.235 212 L C 1.005 177.942 176.870 0.111 0.000 1.127 212 L CA -0.013 54.830 54.840 0.005 0.000 0.914 212 L CB -0.116 42.007 42.059 0.108 0.000 1.193 212 L HN 0.493 nan 8.230 nan 0.000 0.502 213 R N 0.657 121.179 120.500 0.037 0.000 4.066 213 R HA -0.230 4.110 4.340 -0.000 0.000 0.288 213 R C 0.508 176.815 176.300 0.012 0.000 0.241 213 R CA 1.596 57.722 56.100 0.043 0.000 0.984 213 R CB -1.400 28.960 30.300 0.100 0.000 1.043 213 R HN 0.413 nan 8.270 nan 0.000 0.539 214 D N 1.087 121.459 120.400 -0.047 0.000 2.340 214 D HA 0.016 4.655 4.640 -0.000 0.000 0.220 214 D C 0.274 176.422 176.300 -0.254 0.000 1.039 214 D CA 0.713 54.601 54.000 -0.186 0.000 0.866 214 D CB -0.114 40.549 40.800 -0.229 0.000 0.913 214 D HN 0.267 nan 8.370 nan 0.000 0.523 215 Y N 1.136 121.447 120.300 0.018 0.000 2.299 215 Y HA 0.305 4.855 4.550 -0.000 0.000 0.326 215 Y C 0.863 176.786 175.900 0.038 0.000 1.164 215 Y CA -0.380 57.737 58.100 0.030 0.000 1.234 215 Y CB 0.906 39.381 38.460 0.026 0.000 1.219 215 Y HN -0.230 nan 8.280 nan 0.000 0.497 216 D N 1.966 122.487 120.400 0.203 0.000 2.299 216 D HA 0.408 5.048 4.640 -0.000 0.000 0.243 216 D C -0.750 175.620 176.300 0.115 0.000 0.982 216 D CA -0.455 53.631 54.000 0.144 0.000 0.924 216 D CB 2.251 43.141 40.800 0.150 0.000 1.238 216 D HN 0.372 nan 8.370 nan 0.000 0.484 217 I N 1.494 122.124 120.570 0.099 0.000 2.297 217 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 217 I C -0.312 175.852 176.117 0.078 0.000 1.033 217 I CA -0.504 60.846 61.300 0.084 0.000 1.253 217 I CB 1.257 39.305 38.000 0.081 0.000 1.396 217 I HN -0.123 nan 8.210 nan 0.000 0.476 218 V N 7.966 127.909 119.914 0.049 0.000 2.394 218 V HA 0.373 4.493 4.120 -0.000 0.000 0.282 218 V C 0.319 176.484 176.094 0.118 0.000 1.031 218 V CA -0.532 61.820 62.300 0.087 0.000 0.881 218 V CB 1.592 33.430 31.823 0.024 0.000 0.982 218 V HN 0.465 nan 8.190 nan 0.000 0.451 219 I N 6.257 126.918 120.570 0.152 0.000 2.342 219 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 219 I C -0.027 176.071 176.117 -0.031 0.000 1.010 219 I CA -0.014 61.363 61.300 0.128 0.000 1.308 219 I CB 1.098 39.258 38.000 0.267 0.000 1.400 219 I HN 0.492 nan 8.210 nan 0.000 0.488 220 M N 6.074 125.590 119.600 -0.140 0.000 2.044 220 M HA 0.317 4.797 4.480 -0.000 0.000 0.333 220 M C -0.387 175.668 176.300 -0.408 0.000 1.004 220 M CA -0.535 54.471 55.300 -0.490 0.000 0.954 220 M CB 0.953 33.273 32.600 -0.466 0.000 1.468 220 M HN 0.385 nan 8.290 nan 0.000 0.414 221 N N 2.277 120.692 118.700 -0.475 0.000 2.411 221 N HA 0.094 4.834 4.740 -0.000 0.000 0.259 221 N C 1.023 176.347 175.510 -0.310 0.000 1.103 221 N CA 0.116 53.018 53.050 -0.247 0.000 0.954 221 N CB 1.271 39.700 38.487 -0.096 0.000 1.085 221 N HN 0.773 nan 8.380 nan 0.000 0.485 222 T N 0.768 115.210 114.554 -0.186 0.000 2.849 222 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 222 T C 0.676 175.443 174.700 0.110 0.000 1.066 222 T CA 0.772 62.784 62.100 -0.147 0.000 1.130 222 T CB -0.153 68.768 68.868 0.089 0.000 0.864 222 T HN 0.648 nan 8.240 nan 0.000 0.481 223 N N 0.486 119.268 118.700 0.136 0.000 2.753 223 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 223 N C -0.110 175.637 175.510 0.394 0.000 1.097 223 N CA 1.146 54.338 53.050 0.237 0.000 0.786 223 N CB -1.252 37.400 38.487 0.276 0.000 1.137 223 N HN 0.776 nan 8.380 nan 0.000 0.566 224 K N 1.636 122.284 120.400 0.414 0.000 2.412 224 K HA 0.152 4.472 4.320 -0.000 0.000 0.284 224 K C -2.408 174.304 176.600 0.186 0.000 1.046 224 K CA -0.866 55.676 56.287 0.424 0.000 0.999 224 K CB 0.512 33.250 32.500 0.397 0.000 0.941 224 K HN -0.108 nan 8.250 nan 0.000 0.474 225 P HA 0.101 nan 4.420 nan 0.000 0.276 225 P C -1.279 176.048 177.300 0.046 0.000 1.253 225 P CA -0.007 63.098 63.100 0.008 0.000 0.766 225 P CB 0.571 32.220 31.700 -0.086 0.000 0.845 226 R N 1.531 122.065 120.500 0.057 0.000 2.716 226 R HA 0.813 5.153 4.340 -0.000 0.000 0.271 226 R C -1.374 174.953 176.300 0.045 0.000 1.028 226 R CA -1.325 54.812 56.100 0.061 0.000 0.883 226 R CB 0.832 31.189 30.300 0.096 0.000 1.250 226 R HN 0.240 nan 8.270 nan 0.000 0.465 227 A N 2.139 124.978 122.820 0.031 0.000 2.350 227 A HA 0.330 4.650 4.320 -0.000 0.000 0.293 227 A C 0.187 177.780 177.584 0.014 0.000 1.231 227 A CA -0.657 51.389 52.037 0.014 0.000 0.883 227 A CB -0.139 18.859 19.000 -0.002 0.000 1.133 227 A HN 0.617 nan 8.150 nan 0.000 0.533 228 L N 4.079 125.314 121.223 0.020 0.000 2.416 228 L HA 0.082 4.421 4.340 -0.000 0.000 0.243 228 L C 1.147 178.016 176.870 -0.001 0.000 1.373 228 L CA -0.162 54.691 54.840 0.021 0.000 1.227 228 L CB -0.831 41.249 42.059 0.035 0.000 1.428 228 L HN 0.881 nan 8.230 nan 0.000 0.425 229 T N -0.781 113.762 114.554 -0.018 0.000 3.111 229 T HA 0.052 4.402 4.350 -0.000 0.000 0.236 229 T C 0.591 175.261 174.700 -0.051 0.000 0.984 229 T CA 0.070 62.148 62.100 -0.037 0.000 1.195 229 T CB 0.325 69.167 68.868 -0.044 0.000 0.929 229 T HN 0.529 nan 8.240 nan 0.000 0.431 230 E N 0.582 120.741 120.200 -0.069 0.000 2.399 230 E HA -0.125 4.224 4.350 -0.000 0.000 0.273 230 E C 0.493 177.054 176.600 -0.065 0.000 1.059 230 E CA 0.386 56.743 56.400 -0.071 0.000 0.789 230 E CB -1.509 28.158 29.700 -0.055 0.000 1.327 230 E HN 0.493 nan 8.360 nan 0.000 0.398 231 S N -0.643 114.988 115.700 -0.115 0.000 2.468 231 S HA 0.028 4.498 4.470 -0.000 0.000 0.226 231 S C 1.581 176.108 174.600 -0.122 0.000 1.051 231 S CA 0.194 58.340 58.200 -0.090 0.000 0.943 231 S CB 0.170 63.320 63.200 -0.084 0.000 0.810 231 S HN 0.043 nan 8.310 nan 0.000 0.509 232 K N 1.479 121.709 120.400 -0.284 0.000 2.152 232 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 232 K C 1.688 178.173 176.600 -0.191 0.000 1.048 232 K CA 1.117 57.178 56.287 -0.376 0.000 0.933 232 K CB -0.627 31.382 32.500 -0.817 0.000 0.721 232 K HN 0.519 nan 8.250 nan 0.000 0.447 233 Y N 1.210 121.362 120.300 -0.248 0.000 2.114 233 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 233 Y C 1.720 177.679 175.900 0.099 0.000 1.143 233 Y CA 1.689 59.867 58.100 0.131 0.000 1.135 233 Y CB -0.175 38.389 38.460 0.173 0.000 0.980 233 Y HN 0.140 nan 8.280 nan 0.000 0.499 234 N N 0.700 119.539 118.700 0.230 0.000 2.272 234 N HA -0.186 4.554 4.740 -0.000 0.000 0.185 234 N C 1.448 176.994 175.510 0.060 0.000 1.014 234 N CA 1.800 54.921 53.050 0.119 0.000 0.870 234 N CB -0.224 38.286 38.487 0.038 0.000 0.975 234 N HN 0.658 nan 8.380 nan 0.000 0.433 235 E N 0.260 120.467 120.200 0.012 0.000 2.107 235 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 235 E C 1.852 178.441 176.600 -0.019 0.000 0.982 235 E CA 0.376 56.772 56.400 -0.008 0.000 0.809 235 E CB 0.092 29.767 29.700 -0.042 0.000 0.756 235 E HN 0.148 nan 8.360 nan 0.000 0.459 236 R N 0.767 121.228 120.500 -0.066 0.000 2.070 236 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 236 R C 2.121 178.445 176.300 0.040 0.000 1.137 236 R CA 1.050 57.062 56.100 -0.146 0.000 0.945 236 R CB -1.135 29.014 30.300 -0.252 0.000 0.845 236 R HN 0.231 nan 8.270 nan 0.000 0.430 237 F N 1.376 121.232 119.950 -0.156 0.000 2.120 237 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 237 F C 2.263 178.066 175.800 0.004 0.000 1.095 237 F CA 1.750 59.675 58.000 -0.125 0.000 1.249 237 F CB -0.253 38.578 39.000 -0.283 0.000 0.995 237 F HN 0.108 nan 8.300 nan 0.000 0.480 238 A N 0.062 123.022 122.820 0.233 0.000 1.851 238 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 238 A C 2.041 179.673 177.584 0.080 0.000 1.195 238 A CA 1.991 54.118 52.037 0.151 0.000 0.622 238 A CB -1.106 17.945 19.000 0.086 0.000 0.831 238 A HN 0.521 nan 8.150 nan 0.000 0.444 239 E N -0.669 119.555 120.200 0.040 0.000 2.035 239 E HA -0.227 4.122 4.350 -0.000 0.000 0.204 239 E C 2.271 178.895 176.600 0.040 0.000 1.025 239 E CA 2.267 58.676 56.400 0.015 0.000 0.835 239 E CB -0.570 29.103 29.700 -0.045 0.000 0.764 239 E HN 0.839 nan 8.360 nan 0.000 0.457 240 T N -0.650 113.942 114.554 0.064 0.000 2.803 240 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 240 T C 1.859 176.587 174.700 0.047 0.000 1.052 240 T CA 1.132 63.281 62.100 0.083 0.000 1.136 240 T CB -0.186 68.769 68.868 0.146 0.000 0.864 240 T HN 0.047 nan 8.240 nan 0.000 0.467 241 R N 0.768 121.283 120.500 0.026 0.000 2.081 241 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 241 R C 2.667 178.991 176.300 0.039 0.000 1.131 241 R CA 1.759 57.870 56.100 0.019 0.000 0.960 241 R CB -0.256 30.069 30.300 0.041 0.000 0.856 241 R HN 0.507 nan 8.270 nan 0.000 0.436 242 E N 0.434 120.661 120.200 0.046 0.000 2.051 242 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 242 E C 1.692 178.319 176.600 0.045 0.000 0.991 242 E CA 1.730 58.155 56.400 0.042 0.000 0.799 242 E CB -0.205 29.517 29.700 0.037 0.000 0.748 242 E HN 0.335 nan 8.360 nan 0.000 0.449 243 A N 0.666 123.520 122.820 0.056 0.000 1.883 243 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 243 A C 2.261 179.891 177.584 0.076 0.000 1.186 243 A CA 1.718 53.801 52.037 0.076 0.000 0.624 243 A CB -0.969 18.095 19.000 0.107 0.000 0.822 243 A HN 0.423 nan 8.150 nan 0.000 0.444 244 L N -0.371 120.891 121.223 0.066 0.000 2.046 244 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 244 L C 2.206 179.102 176.870 0.044 0.000 1.077 244 L CA 2.779 57.653 54.840 0.057 0.000 0.747 244 L CB -0.632 41.449 42.059 0.036 0.000 0.896 244 L HN 0.342 nan 8.230 nan 0.000 0.432 245 K N -0.177 120.246 120.400 0.039 0.000 1.991 245 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 245 K C 2.196 178.813 176.600 0.028 0.000 1.049 245 K CA 2.006 58.312 56.287 0.032 0.000 0.932 245 K CB -0.224 32.295 32.500 0.032 0.000 0.717 245 K HN 0.309 nan 8.250 nan 0.000 0.441 246 R N -0.188 120.329 120.500 0.028 0.000 2.113 246 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 246 R C 2.375 178.685 176.300 0.016 0.000 1.142 246 R CA 1.996 58.107 56.100 0.020 0.000 0.953 246 R CB -0.541 29.770 30.300 0.019 0.000 0.860 246 R HN 0.307 nan 8.270 nan 0.000 0.438 247 M N 0.792 120.409 119.600 0.028 0.000 2.108 247 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 247 M C 2.155 178.467 176.300 0.020 0.000 1.066 247 M CA 1.704 57.019 55.300 0.024 0.000 1.107 247 M CB -0.740 31.894 32.600 0.056 0.000 1.356 247 M HN 0.257 nan 8.290 nan 0.000 0.406 248 Q N -0.117 119.698 119.800 0.024 0.000 2.297 248 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 248 Q C 2.011 178.019 176.000 0.014 0.000 0.981 248 Q CA 2.038 57.853 55.803 0.020 0.000 0.876 248 Q CB -0.473 28.278 28.738 0.023 0.000 0.921 248 Q HN 0.709 nan 8.270 nan 0.000 0.446 249 T N -0.732 113.829 114.554 0.011 0.000 2.635 249 T HA -0.170 4.179 4.350 -0.000 0.000 0.267 249 T C 1.690 176.392 174.700 0.004 0.000 1.040 249 T CA 1.034 63.138 62.100 0.006 0.000 1.156 249 T CB -0.003 68.867 68.868 0.003 0.000 0.863 249 T HN 0.088 nan 8.240 nan 0.000 0.430 250 R N 0.713 121.214 120.500 0.001 0.000 2.308 250 R HA 0.500 4.840 4.340 -0.000 0.000 0.202 250 R C 0.173 176.473 176.300 0.001 0.000 0.898 250 R CA -0.029 56.070 56.100 -0.002 0.000 1.046 250 R CB -0.330 29.965 30.300 -0.009 0.000 1.026 250 R HN 0.458 nan 8.270 nan 0.000 0.512 251 L N 0.542 121.769 121.223 0.006 0.000 2.329 251 L HA 0.364 4.704 4.340 -0.000 0.000 0.279 251 L C -0.082 176.797 176.870 0.014 0.000 1.014 251 L CA -0.820 54.026 54.840 0.011 0.000 0.814 251 L CB 1.929 43.997 42.059 0.015 0.000 1.257 251 L HN -0.243 nan 8.230 nan 0.000 0.424 252 D N 3.834 124.242 120.400 0.013 0.000 2.713 252 D HA 0.320 4.960 4.640 -0.000 0.000 0.229 252 D C -0.567 175.742 176.300 0.016 0.000 1.136 252 D CA -0.013 53.995 54.000 0.013 0.000 1.010 252 D CB -0.114 40.692 40.800 0.010 0.000 1.084 252 D HN 0.378 nan 8.370 nan 0.000 0.495 253 I N -2.383 118.198 120.570 0.019 0.000 2.785 253 I HA 0.429 4.599 4.170 -0.000 0.000 0.302 253 I C 0.544 176.671 176.117 0.018 0.000 1.069 253 I CA -0.899 60.412 61.300 0.019 0.000 1.045 253 I CB 2.231 40.248 38.000 0.027 0.000 1.236 253 I HN -0.301 nan 8.210 nan 0.000 0.429 254 Q N 2.000 121.808 119.800 0.013 0.000 2.376 254 Q HA 0.184 4.523 4.340 -0.000 0.000 0.206 254 Q C 0.378 176.383 176.000 0.009 0.000 0.921 254 Q CA 0.664 56.474 55.803 0.012 0.000 0.911 254 Q CB 0.472 29.215 28.738 0.009 0.000 1.032 254 Q HN 0.902 nan 8.270 nan 0.000 0.510 255 S N -2.235 113.468 115.700 0.005 0.000 2.588 255 S HA 0.395 4.865 4.470 -0.000 0.000 0.269 255 S C 0.492 175.093 174.600 0.002 0.000 1.157 255 S CA -0.737 57.461 58.200 -0.004 0.000 0.824 255 S CB 0.388 63.573 63.200 -0.026 0.000 1.126 255 S HN 0.042 nan 8.310 nan 0.000 0.464 256 L N 1.070 122.289 121.223 -0.007 0.000 2.191 256 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 256 L C 2.636 179.494 176.870 -0.020 0.000 1.103 256 L CA 1.529 56.370 54.840 0.001 0.000 0.769 256 L CB -0.976 41.065 42.059 -0.031 0.000 0.908 256 L HN 1.016 nan 8.230 nan 0.000 0.438 257 G N -0.460 108.314 108.800 -0.043 0.000 2.470 257 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 257 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 257 G C 1.406 176.304 174.900 -0.004 0.000 1.121 257 G CA 0.340 45.417 45.100 -0.040 0.000 0.766 257 G HN 0.417 nan 8.290 nan 0.000 0.553 258 E N -0.595 119.608 120.200 0.006 0.000 2.347 258 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 258 E C 0.485 177.102 176.600 0.028 0.000 1.008 258 E CA -0.205 56.206 56.400 0.018 0.000 0.852 258 E CB -0.016 29.694 29.700 0.017 0.000 0.783 258 E HN 0.362 nan 8.360 nan 0.000 0.505 259 L N 1.495 122.744 121.223 0.042 0.000 2.326 259 L HA 0.127 4.467 4.340 -0.000 0.000 0.278 259 L C 0.630 177.532 176.870 0.054 0.000 1.092 259 L CA -0.708 54.173 54.840 0.069 0.000 0.810 259 L CB 1.175 43.319 42.059 0.140 0.000 1.153 259 L HN -0.017 nan 8.230 nan 0.000 0.439 260 S N 1.215 116.946 115.700 0.052 0.000 2.603 260 S HA 0.158 4.627 4.470 -0.000 0.000 0.268 260 S C 0.826 175.466 174.600 0.068 0.000 1.317 260 S CA -0.687 57.527 58.200 0.023 0.000 1.012 260 S CB 1.034 64.241 63.200 0.011 0.000 0.926 260 S HN 0.609 nan 8.310 nan 0.000 0.539 261 N N 1.387 120.089 118.700 0.003 0.000 2.104 261 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 261 N C 1.654 177.270 175.510 0.177 0.000 1.024 261 N CA 1.746 54.825 53.050 0.047 0.000 0.853 261 N CB -0.653 37.654 38.487 -0.300 0.000 1.008 261 N HN 0.922 nan 8.380 nan 0.000 0.424 262 E N 0.933 121.177 120.200 0.074 0.000 2.038 262 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 262 E C 1.544 178.198 176.600 0.090 0.000 1.000 262 E CA 1.345 57.790 56.400 0.076 0.000 0.803 262 E CB -0.013 29.704 29.700 0.029 0.000 0.750 262 E HN 0.391 nan 8.360 nan 0.000 0.448 263 E N -0.330 119.921 120.200 0.084 0.000 2.070 263 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 263 E C 1.848 178.505 176.600 0.095 0.000 1.004 263 E CA 1.405 57.847 56.400 0.071 0.000 0.805 263 E CB -0.320 29.420 29.700 0.066 0.000 0.744 263 E HN 0.319 nan 8.360 nan 0.000 0.451 264 F N 2.314 122.293 119.950 0.048 0.000 2.069 264 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 264 F C 1.836 177.672 175.800 0.059 0.000 1.113 264 F CA 1.797 59.833 58.000 0.061 0.000 1.214 264 F CB -0.212 38.853 39.000 0.108 0.000 0.978 264 F HN -0.075 nan 8.300 nan 0.000 0.474 265 D N 0.455 120.948 120.400 0.154 0.000 2.149 265 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 265 D C 2.311 178.549 176.300 -0.105 0.000 0.990 265 D CA 1.556 55.578 54.000 0.037 0.000 0.839 265 D CB -0.554 40.367 40.800 0.202 0.000 0.948 265 D HN 0.428 nan 8.370 nan 0.000 0.460 266 A N 0.816 123.597 122.820 -0.066 0.000 2.015 266 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 266 A C 1.659 179.167 177.584 -0.127 0.000 1.163 266 A CA 0.909 52.903 52.037 -0.071 0.000 0.646 266 A CB -0.145 18.835 19.000 -0.033 0.000 0.806 266 A HN 0.168 nan 8.150 nan 0.000 0.448 267 N N -0.028 118.548 118.700 -0.207 0.000 2.251 267 N HA -0.027 4.713 4.740 -0.000 0.000 0.217 267 N C 1.231 176.559 175.510 -0.303 0.000 1.124 267 N CA 0.851 53.773 53.050 -0.212 0.000 0.843 267 N CB 0.169 38.569 38.487 -0.144 0.000 1.024 267 N HN 0.668 nan 8.380 nan 0.000 0.501 268 T N -1.641 112.679 114.554 -0.390 0.000 2.897 268 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 268 T C 1.241 175.831 174.700 -0.183 0.000 1.084 268 T CA 1.082 62.956 62.100 -0.377 0.000 1.123 268 T CB 0.004 68.671 68.868 -0.336 0.000 0.865 268 T HN -0.065 nan 8.240 nan 0.000 0.496 269 D N 1.616 121.934 120.400 -0.137 0.000 2.149 269 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 269 D C 2.116 178.376 176.300 -0.068 0.000 0.990 269 D CA 0.739 54.689 54.000 -0.082 0.000 0.839 269 D CB -0.420 40.343 40.800 -0.063 0.000 0.948 269 D HN 0.389 nan 8.370 nan 0.000 0.460 270 L N 0.240 121.416 121.223 -0.078 0.000 2.189 270 L HA -0.189 4.151 4.340 -0.000 0.000 0.214 270 L C 2.271 179.120 176.870 -0.034 0.000 1.097 270 L CA 0.876 55.686 54.840 -0.050 0.000 0.764 270 L CB -0.388 41.641 42.059 -0.050 0.000 0.900 270 L HN 0.107 nan 8.230 nan 0.000 0.436 271 I N -1.379 119.165 120.570 -0.044 0.000 2.364 271 I HA -0.025 4.145 4.170 -0.000 0.000 0.241 271 I C 2.122 178.233 176.117 -0.010 0.000 1.082 271 I CA 0.953 62.244 61.300 -0.014 0.000 1.401 271 I CB -0.464 37.538 38.000 0.004 0.000 1.126 271 I HN 0.364 nan 8.210 nan 0.000 0.429 272 G N 0.669 109.456 108.800 -0.022 0.000 4.148 272 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.221 272 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.221 272 G C 0.504 175.402 174.900 -0.004 0.000 1.373 272 G CA 0.343 45.435 45.100 -0.014 0.000 0.940 272 G HN 0.460 nan 8.290 nan 0.000 0.610 273 D N 2.189 122.591 120.400 0.004 0.000 2.531 273 D HA 0.136 4.776 4.640 -0.000 0.000 0.239 273 D C 1.531 177.839 176.300 0.013 0.000 1.144 273 D CA 0.918 54.922 54.000 0.007 0.000 0.869 273 D CB 0.521 41.326 40.800 0.008 0.000 1.160 273 D HN 0.635 nan 8.370 nan 0.000 0.484 274 E N 1.887 122.092 120.200 0.008 0.000 2.085 274 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 274 E C 1.839 178.448 176.600 0.015 0.000 0.994 274 E CA 1.457 57.864 56.400 0.011 0.000 0.801 274 E CB -0.028 29.676 29.700 0.006 0.000 0.743 274 E HN 0.478 nan 8.360 nan 0.000 0.453 275 T N 0.973 115.530 114.554 0.005 0.000 2.821 275 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 275 T C 1.750 176.453 174.700 0.004 0.000 1.046 275 T CA 0.591 62.688 62.100 -0.005 0.000 1.139 275 T CB -0.093 68.764 68.868 -0.017 0.000 0.871 275 T HN 0.075 nan 8.240 nan 0.000 0.454 276 L N 0.433 121.667 121.223 0.019 0.000 2.093 276 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 276 L C 2.358 179.282 176.870 0.089 0.000 1.085 276 L CA 1.197 56.061 54.840 0.040 0.000 0.755 276 L CB -0.513 41.571 42.059 0.041 0.000 0.904 276 L HN 0.326 nan 8.230 nan 0.000 0.435 277 I N -0.167 120.458 120.570 0.093 0.000 2.286 277 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 277 I C 2.506 178.728 176.117 0.175 0.000 1.115 277 I CA 1.365 62.768 61.300 0.171 0.000 1.392 277 I CB -0.209 37.852 38.000 0.102 0.000 1.065 277 I HN 0.249 nan 8.210 nan 0.000 0.418 278 K N 0.284 120.730 120.400 0.077 0.000 2.025 278 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 278 K C 2.311 178.950 176.600 0.065 0.000 1.049 278 K CA 1.002 57.311 56.287 0.037 0.000 0.933 278 K CB -0.071 32.435 32.500 0.011 0.000 0.714 278 K HN 0.171 nan 8.250 nan 0.000 0.438 279 R N 0.609 121.154 120.500 0.076 0.000 2.082 279 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 279 R C 2.324 178.755 176.300 0.218 0.000 1.136 279 R CA 1.720 57.927 56.100 0.180 0.000 0.935 279 R CB -1.153 29.155 30.300 0.013 0.000 0.842 279 R HN 0.235 nan 8.270 nan 0.000 0.430 280 A N 1.287 124.161 122.820 0.091 0.000 1.972 280 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 280 A C 2.347 179.655 177.584 -0.460 0.000 1.169 280 A CA 1.530 53.541 52.037 -0.044 0.000 0.635 280 A CB -0.459 18.622 19.000 0.136 0.000 0.810 280 A HN 0.297 nan 8.150 nan 0.000 0.446 281 R N -1.054 119.142 120.500 -0.508 0.000 2.073 281 R HA -0.234 4.106 4.340 -0.000 0.000 0.234 281 R C 2.186 178.128 176.300 -0.598 0.000 1.134 281 R CA 2.036 57.575 56.100 -0.934 0.000 0.952 281 R CB -0.524 29.449 30.300 -0.546 0.000 0.850 281 R HN 0.750 nan 8.270 nan 0.000 0.433 282 H N -0.100 118.776 119.070 -0.323 0.000 2.387 282 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 282 H C 1.621 176.778 175.328 -0.284 0.000 1.099 282 H CA 2.041 57.945 56.048 -0.240 0.000 1.315 282 H CB -0.187 29.497 29.762 -0.130 0.000 1.380 282 H HN 0.367 nan 8.280 nan 0.000 0.513 283 A N -0.043 122.516 122.820 -0.436 0.000 1.969 283 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 283 A C 2.629 179.972 177.584 -0.401 0.000 1.169 283 A CA 1.567 53.328 52.037 -0.460 0.000 0.635 283 A CB -0.702 18.149 19.000 -0.247 0.000 0.810 283 A HN 0.345 nan 8.150 nan 0.000 0.445 284 V N -1.700 117.986 119.914 -0.381 0.000 2.302 284 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 284 V C 2.319 178.363 176.094 -0.084 0.000 1.036 284 V CA 1.564 63.731 62.300 -0.222 0.000 1.020 284 V CB -1.074 30.576 31.823 -0.288 0.000 0.657 284 V HN 0.572 nan 8.190 nan 0.000 0.453 285 Y N 1.000 121.088 120.300 -0.354 0.000 2.097 285 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 285 Y C 2.658 178.398 175.900 -0.266 0.000 1.152 285 Y CA 1.930 59.879 58.100 -0.252 0.000 1.136 285 Y CB -0.778 37.551 38.460 -0.218 0.000 0.975 285 Y HN 0.317 nan 8.280 nan 0.000 0.498 286 E N 0.411 120.470 120.200 -0.236 0.000 2.070 286 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 286 E C 2.056 178.539 176.600 -0.195 0.000 1.004 286 E CA 1.767 57.984 56.400 -0.304 0.000 0.805 286 E CB -0.436 28.864 29.700 -0.667 0.000 0.744 286 E HN 0.372 nan 8.360 nan 0.000 0.451 287 N N 0.137 118.720 118.700 -0.195 0.000 2.069 287 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 287 N C 1.404 176.860 175.510 -0.090 0.000 1.031 287 N CA 1.830 54.820 53.050 -0.100 0.000 0.852 287 N CB -0.299 38.146 38.487 -0.071 0.000 1.018 287 N HN 0.185 nan 8.380 nan 0.000 0.423 288 N N 0.424 119.051 118.700 -0.122 0.000 2.142 288 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 288 N C 1.738 177.158 175.510 -0.150 0.000 1.023 288 N CA 0.657 53.621 53.050 -0.144 0.000 0.852 288 N CB -0.396 37.992 38.487 -0.165 0.000 0.998 288 N HN 0.416 nan 8.380 nan 0.000 0.424 289 R N 0.772 121.190 120.500 -0.137 0.000 2.091 289 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 289 R C 1.760 178.009 176.300 -0.085 0.000 1.136 289 R CA 1.842 57.879 56.100 -0.106 0.000 0.959 289 R CB -0.323 29.925 30.300 -0.086 0.000 0.856 289 R HN 0.105 nan 8.270 nan 0.000 0.437 290 T N 1.003 115.506 114.554 -0.084 0.000 2.788 290 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 290 T C 1.572 176.179 174.700 -0.156 0.000 1.044 290 T CA 1.479 63.540 62.100 -0.064 0.000 1.139 290 T CB -0.069 68.787 68.868 -0.019 0.000 0.867 290 T HN 0.342 nan 8.240 nan 0.000 0.454 291 K N 0.632 120.887 120.400 -0.241 0.000 1.991 291 K HA -0.028 4.292 4.320 -0.000 0.000 0.212 291 K C 2.260 178.724 176.600 -0.228 0.000 1.049 291 K CA 1.375 57.446 56.287 -0.359 0.000 0.932 291 K CB -0.402 31.879 32.500 -0.365 0.000 0.717 291 K HN 0.326 nan 8.250 nan 0.000 0.441 292 I N 0.756 121.236 120.570 -0.150 0.000 2.394 292 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 292 I C 2.445 178.558 176.117 -0.007 0.000 1.136 292 I CA 0.826 62.077 61.300 -0.082 0.000 1.425 292 I CB -0.293 37.663 38.000 -0.072 0.000 1.079 292 I HN 0.177 nan 8.210 nan 0.000 0.425 293 A N 0.004 122.836 122.820 0.021 0.000 1.929 293 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 293 A C 2.320 180.078 177.584 0.290 0.000 1.176 293 A CA 1.237 53.391 52.037 0.194 0.000 0.628 293 A CB -0.532 18.570 19.000 0.170 0.000 0.816 293 A HN 0.433 nan 8.150 nan 0.000 0.444 294 Q N 0.781 120.587 119.800 0.011 0.000 2.224 294 Q HA -0.206 4.134 4.340 -0.000 0.000 0.203 294 Q C 1.984 177.961 176.000 -0.038 0.000 0.970 294 Q CA 1.966 57.653 55.803 -0.193 0.000 0.865 294 Q CB -0.191 28.126 28.738 -0.702 0.000 0.922 294 Q HN 0.839 nan 8.270 nan 0.000 0.445 295 K N -0.471 119.909 120.400 -0.033 0.000 2.103 295 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 295 K C 2.009 178.635 176.600 0.043 0.000 1.052 295 K CA 1.152 57.429 56.287 -0.017 0.000 0.945 295 K CB -0.346 32.126 32.500 -0.046 0.000 0.722 295 K HN 0.089 nan 8.250 nan 0.000 0.443 296 A N 1.247 124.128 122.820 0.100 0.000 1.883 296 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 296 A C 2.043 179.688 177.584 0.102 0.000 1.186 296 A CA 1.458 53.570 52.037 0.126 0.000 0.624 296 A CB -0.965 18.168 19.000 0.221 0.000 0.822 296 A HN 0.531 nan 8.150 nan 0.000 0.444 297 F N 0.278 120.210 119.950 -0.031 0.000 2.095 297 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 297 F C 2.349 178.075 175.800 -0.124 0.000 1.104 297 F CA 2.075 59.924 58.000 -0.250 0.000 1.232 297 F CB -0.400 38.407 39.000 -0.322 0.000 0.987 297 F HN 0.044 nan 8.300 nan 0.000 0.475 298 V N 0.136 120.101 119.914 0.085 0.000 2.407 298 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 298 V C 2.442 178.501 176.094 -0.059 0.000 1.055 298 V CA 1.833 64.146 62.300 0.022 0.000 1.049 298 V CB -0.967 30.889 31.823 0.055 0.000 0.662 298 V HN 0.476 nan 8.190 nan 0.000 0.455 299 A N -1.027 121.764 122.820 -0.048 0.000 2.235 299 A HA 0.335 4.655 4.320 -0.000 0.000 0.208 299 A C 1.947 179.482 177.584 -0.082 0.000 1.172 299 A CA 1.072 53.079 52.037 -0.051 0.000 0.786 299 A CB -0.579 18.407 19.000 -0.023 0.000 0.804 299 A HN 1.300 nan 8.150 nan 0.000 0.479 300 G N -0.305 108.403 108.800 -0.154 0.000 2.148 300 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.254 300 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.254 300 G C 0.260 175.095 174.900 -0.109 0.000 0.981 300 G CA 0.353 45.349 45.100 -0.174 0.000 0.670 300 G HN 0.621 nan 8.290 nan 0.000 0.528 301 N N 1.013 119.675 118.700 -0.063 0.000 3.124 301 N HA 0.318 5.058 4.740 -0.000 0.000 0.284 301 N C 1.915 177.445 175.510 0.034 0.000 1.209 301 N CA -0.220 52.826 53.050 -0.006 0.000 1.149 301 N CB -0.389 38.111 38.487 0.021 0.000 1.434 301 N HN 0.390 nan 8.380 nan 0.000 0.529 302 L N 0.058 121.265 121.223 -0.027 0.000 2.043 302 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 302 L C 1.849 178.751 176.870 0.052 0.000 1.075 302 L CA 1.291 56.119 54.840 -0.020 0.000 0.752 302 L CB -0.813 41.136 42.059 -0.183 0.000 0.891 302 L HN 0.369 nan 8.230 nan 0.000 0.432 303 T N -0.461 114.097 114.554 0.007 0.000 2.595 303 T HA -0.256 4.093 4.350 -0.000 0.000 0.264 303 T C 1.906 176.637 174.700 0.051 0.000 1.058 303 T CA 1.835 63.944 62.100 0.014 0.000 1.166 303 T CB -0.197 68.678 68.868 0.012 0.000 0.863 303 T HN 0.105 nan 8.240 nan 0.000 0.415 304 K N 0.823 121.264 120.400 0.069 0.000 2.074 304 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 304 K C 1.886 178.549 176.600 0.105 0.000 1.048 304 K CA 1.350 57.680 56.287 0.070 0.000 0.926 304 K CB -0.865 31.681 32.500 0.077 0.000 0.713 304 K HN 0.294 nan 8.250 nan 0.000 0.444 305 F N 0.475 120.442 119.950 0.027 0.000 2.065 305 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 305 F C 2.020 177.853 175.800 0.056 0.000 1.112 305 F CA 2.305 60.350 58.000 0.076 0.000 1.212 305 F CB -0.953 38.131 39.000 0.139 0.000 0.975 305 F HN 0.146 nan 8.300 nan 0.000 0.476 306 G N -0.730 108.077 108.800 0.012 0.000 2.432 306 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 306 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 306 G C 1.503 176.329 174.900 -0.122 0.000 1.135 306 G CA 0.837 45.875 45.100 -0.104 0.000 0.767 306 G HN 0.472 nan 8.290 nan 0.000 0.550 307 E N -0.108 120.052 120.200 -0.067 0.000 2.150 307 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 307 E C 2.472 179.029 176.600 -0.072 0.000 0.985 307 E CA 0.269 56.641 56.400 -0.047 0.000 0.814 307 E CB -0.116 29.575 29.700 -0.016 0.000 0.752 307 E HN 0.380 nan 8.360 nan 0.000 0.466 308 L N 0.572 121.720 121.223 -0.125 0.000 2.093 308 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 308 L C 2.345 179.115 176.870 -0.167 0.000 1.085 308 L CA 0.650 55.408 54.840 -0.137 0.000 0.755 308 L CB -0.301 41.665 42.059 -0.155 0.000 0.904 308 L HN 0.220 nan 8.230 nan 0.000 0.435 309 L N -0.138 120.923 121.223 -0.271 0.000 1.989 309 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 309 L C 2.371 179.205 176.870 -0.060 0.000 1.071 309 L CA 1.383 56.096 54.840 -0.210 0.000 0.749 309 L CB -0.708 41.214 42.059 -0.229 0.000 0.890 309 L HN 0.398 nan 8.230 nan 0.000 0.431 310 N N 0.349 119.021 118.700 -0.046 0.000 2.166 310 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 310 N C 1.807 177.351 175.510 0.056 0.000 1.019 310 N CA 1.508 54.569 53.050 0.019 0.000 0.856 310 N CB -0.380 38.111 38.487 0.007 0.000 0.993 310 N HN 0.324 nan 8.380 nan 0.000 0.426 311 A N 0.281 123.112 122.820 0.018 0.000 1.933 311 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 311 A C 2.442 180.060 177.584 0.057 0.000 1.175 311 A CA 1.893 53.952 52.037 0.037 0.000 0.628 311 A CB -0.875 18.132 19.000 0.013 0.000 0.814 311 A HN 0.344 nan 8.150 nan 0.000 0.444 312 S N -1.158 114.566 115.700 0.040 0.000 2.368 312 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 312 S C 1.951 176.585 174.600 0.056 0.000 1.030 312 S CA 1.878 60.112 58.200 0.056 0.000 0.999 312 S CB -0.567 62.651 63.200 0.031 0.000 0.844 312 S HN 0.773 nan 8.310 nan 0.000 0.459 313 H N 0.927 120.003 119.070 0.010 0.000 2.290 313 H HA 0.029 4.585 4.556 -0.000 0.000 0.298 313 H C 2.223 177.557 175.328 0.009 0.000 1.087 313 H CA 2.117 58.169 56.048 0.006 0.000 1.291 313 H CB -0.670 29.095 29.762 0.004 0.000 1.369 313 H HN 0.465 nan 8.280 nan 0.000 0.492 314 A N -0.733 122.163 122.820 0.127 0.000 1.933 314 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 314 A C 2.588 180.170 177.584 -0.002 0.000 1.175 314 A CA 1.728 53.809 52.037 0.073 0.000 0.628 314 A CB -1.091 17.967 19.000 0.097 0.000 0.814 314 A HN 0.518 nan 8.150 nan 0.000 0.444 315 S N -0.420 115.296 115.700 0.028 0.000 2.370 315 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 315 S C 1.893 176.460 174.600 -0.054 0.000 1.033 315 S CA 1.593 59.837 58.200 0.074 0.000 1.011 315 S CB -0.461 62.875 63.200 0.227 0.000 0.852 315 S HN 0.485 nan 8.310 nan 0.000 0.457 316 L N 1.231 122.336 121.223 -0.197 0.000 2.141 316 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 316 L C 2.650 179.349 176.870 -0.285 0.000 1.094 316 L CA 1.446 56.063 54.840 -0.373 0.000 0.763 316 L CB -0.417 41.413 42.059 -0.381 0.000 0.908 316 L HN 0.336 nan 8.230 nan 0.000 0.437 317 K N 0.025 120.260 120.400 -0.275 0.000 2.007 317 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 317 K C 1.424 177.975 176.600 -0.082 0.000 1.047 317 K CA 1.716 57.898 56.287 -0.176 0.000 0.937 317 K CB 0.039 32.491 32.500 -0.080 0.000 0.718 317 K HN 0.291 nan 8.250 nan 0.000 0.438 318 D N 0.380 120.749 120.400 -0.052 0.000 2.202 318 D HA -0.082 4.558 4.640 -0.000 0.000 0.214 318 D C 1.468 177.754 176.300 -0.023 0.000 0.967 318 D CA 0.895 54.881 54.000 -0.022 0.000 0.871 318 D CB -0.055 40.745 40.800 0.001 0.000 1.020 318 D HN 0.223 nan 8.370 nan 0.000 0.474 319 D N -0.730 119.661 120.400 -0.015 0.000 2.216 319 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 319 D C 1.626 177.953 176.300 0.045 0.000 0.960 319 D CA 0.444 54.450 54.000 0.011 0.000 0.861 319 D CB 0.079 40.889 40.800 0.017 0.000 0.985 319 D HN 0.114 nan 8.370 nan 0.000 0.493 320 Y N 1.091 121.256 120.300 -0.225 0.000 2.476 320 Y HA 0.107 4.657 4.550 -0.000 0.000 0.283 320 Y C -0.026 175.727 175.900 -0.245 0.000 1.109 320 Y CA 0.449 58.369 58.100 -0.300 0.000 1.246 320 Y CB 0.402 38.476 38.460 -0.644 0.000 1.068 320 Y HN -0.112 nan 8.280 nan 0.000 0.552 321 E N -0.496 119.634 120.200 -0.117 0.000 2.252 321 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 321 E C 0.080 176.586 176.600 -0.156 0.000 1.352 321 E CA 0.525 56.854 56.400 -0.118 0.000 0.682 321 E CB -1.556 28.096 29.700 -0.080 0.000 1.142 321 E HN 0.344 nan 8.360 nan 0.000 0.367 322 V N -2.762 116.989 119.914 -0.270 0.000 3.276 322 V HA 0.130 4.250 4.120 -0.000 0.000 0.319 322 V C 1.352 177.184 176.094 -0.436 0.000 1.476 322 V CA 0.626 62.570 62.300 -0.594 0.000 1.097 322 V CB 0.582 31.870 31.823 -0.892 0.000 0.988 322 V HN 0.407 nan 8.190 nan 0.000 0.473 323 T N -1.586 112.848 114.554 -0.201 0.000 3.440 323 T HA 0.664 5.014 4.350 -0.000 0.000 0.209 323 T C 1.198 175.920 174.700 0.038 0.000 0.906 323 T CA 0.806 62.855 62.100 -0.084 0.000 1.757 323 T CB -0.176 68.629 68.868 -0.105 0.000 1.568 323 T HN 1.999 nan 8.240 nan 0.000 0.454 324 G N 0.284 109.126 108.800 0.070 0.000 2.459 324 G HA2 0.140 4.100 3.960 -0.000 0.000 0.685 324 G HA3 0.140 4.100 3.960 -0.000 0.000 0.685 324 G C 0.057 175.020 174.900 0.106 0.000 1.303 324 G CA -0.210 44.949 45.100 0.098 0.000 0.907 324 G HN 1.008 nan 8.290 nan 0.000 0.632 325 L N 0.492 121.767 121.223 0.086 0.000 2.064 325 L HA -0.111 4.229 4.340 -0.000 0.000 0.216 325 L C 2.414 179.334 176.870 0.084 0.000 1.077 325 L CA 3.495 58.374 54.840 0.066 0.000 0.766 325 L CB -0.550 41.529 42.059 0.033 0.000 0.890 325 L HN 0.794 nan 8.230 nan 0.000 0.435 326 E N -0.285 119.986 120.200 0.118 0.000 2.015 326 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 326 E C 2.235 178.958 176.600 0.206 0.000 0.991 326 E CA 1.720 58.244 56.400 0.208 0.000 0.802 326 E CB -0.522 29.317 29.700 0.232 0.000 0.759 326 E HN 0.494 nan 8.360 nan 0.000 0.447 327 L N 1.120 122.440 121.223 0.161 0.000 2.042 327 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 327 L C 1.724 178.690 176.870 0.159 0.000 1.076 327 L CA 1.231 56.166 54.840 0.159 0.000 0.749 327 L CB -0.445 41.726 42.059 0.186 0.000 0.893 327 L HN 0.173 nan 8.230 nan 0.000 0.432 328 D N -0.880 119.628 120.400 0.181 0.000 2.117 328 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 328 D C 2.151 178.469 176.300 0.029 0.000 0.982 328 D CA 1.491 55.573 54.000 0.137 0.000 0.828 328 D CB -0.287 40.609 40.800 0.161 0.000 0.967 328 D HN 0.238 nan 8.370 nan 0.000 0.464 329 T N 1.516 116.116 114.554 0.076 0.000 2.652 329 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 329 T C 2.232 176.964 174.700 0.055 0.000 1.039 329 T CA 0.683 62.833 62.100 0.084 0.000 1.153 329 T CB -0.375 68.582 68.868 0.148 0.000 0.863 329 T HN 0.108 nan 8.240 nan 0.000 0.428 330 L N 0.599 121.843 121.223 0.035 0.000 1.970 330 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 330 L C 3.096 179.934 176.870 -0.054 0.000 1.071 330 L CA 1.566 56.373 54.840 -0.054 0.000 0.751 330 L CB -0.813 41.162 42.059 -0.141 0.000 0.889 330 L HN 0.264 nan 8.230 nan 0.000 0.432 331 A N -0.001 122.738 122.820 -0.134 0.000 1.865 331 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 331 A C 2.129 179.621 177.584 -0.154 0.000 1.191 331 A CA 2.001 53.905 52.037 -0.222 0.000 0.623 331 A CB -0.595 17.991 19.000 -0.690 0.000 0.826 331 A HN 0.509 nan 8.150 nan 0.000 0.444 332 E N -0.917 119.186 120.200 -0.163 0.000 2.106 332 E HA -0.105 4.244 4.350 -0.000 0.000 0.192 332 E C 2.089 178.674 176.600 -0.025 0.000 0.984 332 E CA 1.507 57.861 56.400 -0.076 0.000 0.806 332 E CB -0.347 29.325 29.700 -0.047 0.000 0.750 332 E HN 0.634 nan 8.360 nan 0.000 0.458 333 T N 1.173 115.713 114.554 -0.023 0.000 2.777 333 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 333 T C 2.110 176.802 174.700 -0.013 0.000 1.040 333 T CA 1.108 63.195 62.100 -0.022 0.000 1.141 333 T CB -0.269 68.578 68.868 -0.035 0.000 0.868 333 T HN 0.241 nan 8.240 nan 0.000 0.444 334 A N 1.729 124.558 122.820 0.015 0.000 1.917 334 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 334 A C 2.291 180.002 177.584 0.212 0.000 1.182 334 A CA 1.790 53.930 52.037 0.171 0.000 0.633 334 A CB -0.784 18.403 19.000 0.312 0.000 0.819 334 A HN 0.579 nan 8.150 nan 0.000 0.448 335 Q N -0.709 119.150 119.800 0.098 0.000 2.170 335 Q HA -0.167 4.172 4.340 -0.000 0.000 0.203 335 Q C 1.986 178.034 176.000 0.081 0.000 0.976 335 Q CA 1.644 57.495 55.803 0.080 0.000 0.858 335 Q CB -0.178 28.577 28.738 0.028 0.000 0.907 335 Q HN 0.650 nan 8.270 nan 0.000 0.433 336 K N 0.178 120.615 120.400 0.062 0.000 2.283 336 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 336 K C 0.408 177.047 176.600 0.067 0.000 1.048 336 K CA 0.523 56.839 56.287 0.048 0.000 0.948 336 K CB 0.260 32.772 32.500 0.021 0.000 0.742 336 K HN 0.165 nan 8.250 nan 0.000 0.458 337 Q N 0.233 120.099 119.800 0.110 0.000 2.394 337 Q HA 0.225 4.565 4.340 -0.000 0.000 0.248 337 Q C -0.348 175.743 176.000 0.153 0.000 0.992 337 Q CA -0.069 55.822 55.803 0.147 0.000 0.888 337 Q CB 0.940 29.827 28.738 0.248 0.000 1.257 337 Q HN 0.119 nan 8.270 nan 0.000 0.462 338 A N 0.273 123.171 122.820 0.128 0.000 2.331 338 A HA 0.550 4.870 4.320 -0.000 0.000 0.283 338 A C 0.972 178.632 177.584 0.126 0.000 1.142 338 A CA 0.353 52.455 52.037 0.107 0.000 0.812 338 A CB 0.023 19.068 19.000 0.075 0.000 1.074 338 A HN 0.988 nan 8.150 nan 0.000 0.497 339 G N 0.684 109.563 108.800 0.132 0.000 2.137 339 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.237 339 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.237 339 G C -0.096 174.931 174.900 0.212 0.000 1.002 339 G CA 0.135 45.334 45.100 0.164 0.000 0.702 339 G HN 1.474 nan 8.290 nan 0.000 0.515 340 V N 1.583 121.597 119.914 0.166 0.000 2.350 340 V HA 0.412 4.532 4.120 -0.000 0.000 0.285 340 V C 1.618 177.756 176.094 0.074 0.000 1.014 340 V CA -0.572 61.797 62.300 0.113 0.000 0.831 340 V CB 1.345 33.265 31.823 0.161 0.000 1.000 340 V HN 0.244 nan 8.190 nan 0.000 0.433 341 L N 3.548 124.770 121.223 -0.001 0.000 2.093 341 L HA 0.293 4.633 4.340 -0.000 0.000 0.208 341 L C 1.176 178.032 176.870 -0.023 0.000 1.085 341 L CA 1.511 56.311 54.840 -0.066 0.000 0.755 341 L CB -0.187 41.752 42.059 -0.199 0.000 0.904 341 L HN 0.821 nan 8.230 nan 0.000 0.435 342 G N -1.643 107.151 108.800 -0.010 0.000 2.328 342 G HA2 0.597 4.557 3.960 -0.000 0.000 0.295 342 G HA3 0.597 4.557 3.960 -0.000 0.000 0.295 342 G C -2.214 172.687 174.900 0.001 0.000 1.413 342 G CA 0.023 45.115 45.100 -0.012 0.000 0.817 342 G HN 0.200 nan 8.290 nan 0.000 0.546 343 A N -0.332 122.486 122.820 -0.004 0.000 2.605 343 A HA 1.015 5.335 4.320 -0.000 0.000 0.294 343 A C -0.513 177.061 177.584 -0.017 0.000 1.062 343 A CA 0.011 52.053 52.037 0.008 0.000 0.682 343 A CB 1.880 20.915 19.000 0.057 0.000 1.278 343 A HN 2.039 nan 8.150 nan 0.000 0.410 344 R N 0.045 120.560 120.500 0.024 0.000 2.733 344 R HA 0.721 5.061 4.340 -0.000 0.000 0.272 344 R C -0.428 175.980 176.300 0.180 0.000 1.029 344 R CA -0.762 55.420 56.100 0.137 0.000 0.888 344 R CB 0.757 31.171 30.300 0.190 0.000 1.251 344 R HN 1.189 nan 8.270 nan 0.000 0.464 345 M N 0.152 119.979 119.600 0.378 0.000 2.240 345 M HA 0.416 4.896 4.480 -0.000 0.000 0.333 345 M C -0.333 176.034 176.300 0.112 0.000 1.110 345 M CA 0.295 55.713 55.300 0.197 0.000 1.173 345 M CB 1.344 34.053 32.600 0.182 0.000 1.458 345 M HN 0.617 nan 8.290 nan 0.000 0.458 346 T N 1.119 115.720 114.554 0.078 0.000 2.907 346 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 346 T C -0.013 174.720 174.700 0.055 0.000 1.043 346 T CA 0.587 62.721 62.100 0.057 0.000 1.003 346 T CB 1.081 69.979 68.868 0.051 0.000 1.084 346 T HN 1.535 nan 8.240 nan 0.000 0.483 347 G N 1.772 110.596 108.800 0.040 0.000 2.642 347 G HA2 0.102 4.062 3.960 -0.000 0.000 0.231 347 G HA3 0.102 4.062 3.960 -0.000 0.000 0.231 347 G C 1.065 176.002 174.900 0.061 0.000 1.338 347 G CA 0.114 45.245 45.100 0.050 0.000 0.883 347 G HN 1.474 nan 8.290 nan 0.000 0.570 348 A N -0.855 122.055 122.820 0.149 0.000 1.873 348 A HA 0.453 4.773 4.320 -0.000 0.000 0.218 348 A C 2.691 180.423 177.584 0.246 0.000 1.193 348 A CA 3.284 55.517 52.037 0.328 0.000 0.629 348 A CB -0.931 18.351 19.000 0.470 0.000 0.826 348 A HN 3.060 nan 8.150 nan 0.000 0.447 349 G N -4.007 104.863 108.800 0.116 0.000 2.409 349 G HA2 0.228 4.188 3.960 -0.000 0.000 0.421 349 G HA3 0.228 4.188 3.960 -0.000 0.000 0.421 349 G C 0.159 175.069 174.900 0.016 0.000 1.259 349 G CA -0.202 44.819 45.100 -0.132 0.000 1.011 349 G HN 1.302 nan 8.290 nan 0.000 0.497 350 F N -0.945 119.089 119.950 0.141 0.000 3.074 350 F HA 0.083 4.609 4.527 -0.000 0.000 0.289 350 F C 1.825 177.698 175.800 0.122 0.000 0.863 350 F CA 2.021 60.093 58.000 0.120 0.000 1.121 350 F CB -1.465 37.612 39.000 0.128 0.000 1.169 350 F HN 2.459 nan 8.300 nan 0.000 0.570 351 G N -1.374 107.568 108.800 0.236 0.000 2.341 351 G HA2 0.496 4.456 3.960 -0.000 0.000 0.196 351 G HA3 0.496 4.456 3.960 -0.000 0.000 0.196 351 G C 0.665 175.661 174.900 0.161 0.000 1.231 351 G CA 0.365 45.586 45.100 0.200 0.000 1.155 351 G HN 2.045 nan 8.290 nan 0.000 0.529 352 G N -1.573 107.315 108.800 0.147 0.000 2.527 352 G HA2 0.087 4.047 3.960 -0.000 0.000 0.268 352 G HA3 0.087 4.047 3.960 -0.000 0.000 0.268 352 G C 0.597 175.540 174.900 0.071 0.000 1.175 352 G CA 1.049 46.218 45.100 0.115 0.000 0.962 352 G HN 2.243 nan 8.290 nan 0.000 0.560 353 C N 0.608 119.948 119.300 0.066 0.000 2.470 353 C HA 1.009 5.469 4.460 -0.000 0.000 0.341 353 C C 0.939 175.951 174.990 0.037 0.000 1.190 353 C CA 0.373 59.410 59.018 0.031 0.000 1.904 353 C CB 0.966 28.742 27.740 0.060 0.000 2.354 353 C HN 1.767 nan 8.230 nan 0.000 0.509 354 A N 1.152 123.975 122.820 0.004 0.000 2.435 354 A HA 0.994 5.313 4.320 -0.000 0.000 0.296 354 A C -0.782 176.820 177.584 0.030 0.000 1.147 354 A CA -0.579 51.474 52.037 0.027 0.000 0.775 354 A CB 0.995 19.994 19.000 -0.003 0.000 1.340 354 A HN 1.037 nan 8.150 nan 0.000 0.427 355 I N -3.158 117.443 120.570 0.050 0.000 2.969 355 I HA 0.925 5.095 4.170 -0.000 0.000 0.307 355 I C -0.405 175.752 176.117 0.067 0.000 1.149 355 I CA -1.137 60.200 61.300 0.061 0.000 1.008 355 I CB 2.142 40.177 38.000 0.059 0.000 1.232 355 I HN 0.888 nan 8.210 nan 0.000 0.435 356 A N 4.335 127.192 122.820 0.061 0.000 2.539 356 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 356 A C -1.319 176.252 177.584 -0.022 0.000 1.073 356 A CA -0.648 51.402 52.037 0.021 0.000 0.700 356 A CB 2.026 21.052 19.000 0.042 0.000 1.296 356 A HN 0.760 nan 8.150 nan 0.000 0.405 357 L N 2.517 123.734 121.223 -0.011 0.000 2.297 357 L HA 0.478 4.817 4.340 -0.000 0.000 0.277 357 L C -1.119 175.777 176.870 0.043 0.000 1.040 357 L CA -0.486 54.375 54.840 0.035 0.000 0.867 357 L CB 0.919 42.997 42.059 0.033 0.000 1.244 357 L HN 0.477 nan 8.230 nan 0.000 0.433 358 V N 2.126 122.074 119.914 0.058 0.000 2.656 358 V HA 0.464 4.584 4.120 -0.000 0.000 0.307 358 V C 0.492 176.648 176.094 0.103 0.000 1.051 358 V CA -0.968 61.331 62.300 -0.002 0.000 0.893 358 V CB 1.939 33.485 31.823 -0.462 0.000 0.999 358 V HN 0.764 nan 8.190 nan 0.000 0.426 359 A N 1.684 124.530 122.820 0.043 0.000 2.561 359 A HA 0.038 4.358 4.320 -0.000 0.000 0.251 359 A C 1.288 178.797 177.584 -0.125 0.000 1.062 359 A CA 0.586 52.487 52.037 -0.227 0.000 0.761 359 A CB -0.627 18.241 19.000 -0.218 0.000 0.986 359 A HN 1.174 nan 8.150 nan 0.000 0.510 360 H N 2.013 120.962 119.070 -0.201 0.000 2.325 360 H HA -0.205 4.351 4.556 -0.000 0.000 0.293 360 H C 1.129 176.409 175.328 -0.080 0.000 1.106 360 H CA 2.802 58.783 56.048 -0.112 0.000 1.247 360 H CB 0.229 29.928 29.762 -0.105 0.000 1.359 360 H HN 0.769 nan 8.280 nan 0.000 0.488 361 D N -0.611 119.699 120.400 -0.150 0.000 2.224 361 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 361 D C 1.141 177.362 176.300 -0.132 0.000 0.965 361 D CA 0.861 54.764 54.000 -0.161 0.000 0.852 361 D CB -0.230 40.529 40.800 -0.069 0.000 0.947 361 D HN 0.500 nan 8.370 nan 0.000 0.494 362 N N -0.281 118.361 118.700 -0.096 0.000 2.398 362 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 362 N C 1.701 177.206 175.510 -0.008 0.000 1.122 362 N CA -0.028 53.002 53.050 -0.033 0.000 0.866 362 N CB 0.325 38.819 38.487 0.012 0.000 0.970 362 N HN -0.013 nan 8.380 nan 0.000 0.462 363 V N 0.084 119.947 119.914 -0.085 0.000 2.255 363 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 363 V C 2.198 178.296 176.094 0.007 0.000 1.051 363 V CA 1.702 63.971 62.300 -0.052 0.000 1.018 363 V CB -0.655 31.096 31.823 -0.120 0.000 0.641 363 V HN 0.301 nan 8.190 nan 0.000 0.445 364 S N -0.366 115.301 115.700 -0.056 0.000 2.374 364 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 364 S C 2.124 176.687 174.600 -0.062 0.000 1.037 364 S CA 1.627 59.791 58.200 -0.060 0.000 1.024 364 S CB -0.471 62.688 63.200 -0.069 0.000 0.861 364 S HN 0.672 nan 8.310 nan 0.000 0.456 365 A N 0.142 122.943 122.820 -0.032 0.000 1.969 365 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 365 A C 1.870 179.430 177.584 -0.039 0.000 1.169 365 A CA 1.143 53.159 52.037 -0.035 0.000 0.635 365 A CB -0.733 18.260 19.000 -0.011 0.000 0.810 365 A HN 0.565 nan 8.150 nan 0.000 0.445 366 F N 0.825 120.690 119.950 -0.141 0.000 2.134 366 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 366 F C 2.399 178.027 175.800 -0.287 0.000 1.097 366 F CA 1.734 59.650 58.000 -0.139 0.000 1.264 366 F CB -0.123 38.832 39.000 -0.076 0.000 1.001 366 F HN 0.088 nan 8.300 nan 0.000 0.479 367 R N 0.596 120.902 120.500 -0.323 0.000 2.091 367 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 367 R C 2.171 177.946 176.300 -0.875 0.000 1.136 367 R CA 1.831 57.319 56.100 -1.021 0.000 0.959 367 R CB -0.459 29.406 30.300 -0.724 0.000 0.856 367 R HN 0.360 nan 8.270 nan 0.000 0.437 368 K N 0.391 120.522 120.400 -0.448 0.000 2.007 368 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 368 K C 2.270 178.721 176.600 -0.248 0.000 1.047 368 K CA 1.202 57.319 56.287 -0.283 0.000 0.937 368 K CB -0.221 32.178 32.500 -0.168 0.000 0.718 368 K HN 0.092 nan 8.250 nan 0.000 0.438 369 A N 1.171 123.840 122.820 -0.251 0.000 1.883 369 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 369 A C 2.416 179.859 177.584 -0.234 0.000 1.186 369 A CA 1.703 53.615 52.037 -0.207 0.000 0.624 369 A CB -0.797 18.092 19.000 -0.185 0.000 0.822 369 A HN 0.091 nan 8.150 nan 0.000 0.444 370 V N -0.398 119.275 119.914 -0.402 0.000 2.323 370 V HA -0.107 4.013 4.120 -0.000 0.000 0.244 370 V C 2.839 178.902 176.094 -0.052 0.000 1.041 370 V CA 1.865 63.979 62.300 -0.311 0.000 1.025 370 V CB -1.360 30.119 31.823 -0.573 0.000 0.656 370 V HN 0.618 nan 8.190 nan 0.000 0.451 371 G N -1.397 107.373 108.800 -0.051 0.000 2.446 371 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 371 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 371 G C 1.475 176.443 174.900 0.113 0.000 1.168 371 G CA 1.071 46.263 45.100 0.153 0.000 0.771 371 G HN 0.499 nan 8.290 nan 0.000 0.551 372 Q N -0.398 119.407 119.800 0.008 0.000 1.967 372 Q HA -0.170 4.170 4.340 -0.000 0.000 0.210 372 Q C 2.894 178.909 176.000 0.025 0.000 1.005 372 Q CA 2.302 58.110 55.803 0.008 0.000 0.862 372 Q CB -0.440 28.280 28.738 -0.030 0.000 0.939 372 Q HN 0.314 nan 8.270 nan 0.000 0.417 373 V N 0.121 120.040 119.914 0.009 0.000 2.250 373 V HA -0.344 3.776 4.120 -0.000 0.000 0.253 373 V C 1.953 178.070 176.094 0.039 0.000 1.065 373 V CA 2.381 64.689 62.300 0.012 0.000 1.039 373 V CB -0.894 30.932 31.823 0.005 0.000 0.647 373 V HN 0.467 nan 8.190 nan 0.000 0.446 374 Y N 0.971 121.235 120.300 -0.061 0.000 2.014 374 Y HA -0.338 4.212 4.550 -0.000 0.000 0.272 374 Y C 2.621 178.460 175.900 -0.101 0.000 1.164 374 Y CA 2.426 60.472 58.100 -0.090 0.000 1.114 374 Y CB -0.534 37.875 38.460 -0.085 0.000 0.961 374 Y HN 0.343 nan 8.280 nan 0.000 0.489 375 E N -0.125 120.102 120.200 0.045 0.000 2.065 375 E HA -0.284 4.066 4.350 -0.000 0.000 0.201 375 E C 2.069 178.603 176.600 -0.110 0.000 1.016 375 E CA 1.903 58.269 56.400 -0.057 0.000 0.818 375 E CB -0.201 29.527 29.700 0.047 0.000 0.749 375 E HN 0.643 nan 8.360 nan 0.000 0.453 376 E N 0.129 120.294 120.200 -0.058 0.000 2.026 376 E HA -0.252 4.098 4.350 -0.000 0.000 0.206 376 E C 2.253 178.794 176.600 -0.099 0.000 1.028 376 E CA 1.814 58.180 56.400 -0.057 0.000 0.845 376 E CB -0.381 29.297 29.700 -0.036 0.000 0.772 376 E HN 0.092 nan 8.360 nan 0.000 0.462 377 V N 1.101 120.940 119.914 -0.125 0.000 2.252 377 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 377 V C 2.310 178.260 176.094 -0.240 0.000 1.056 377 V CA 1.638 63.848 62.300 -0.151 0.000 1.022 377 V CB -0.324 31.419 31.823 -0.132 0.000 0.641 377 V HN 0.139 nan 8.190 nan 0.000 0.445 378 V N -0.396 119.229 119.914 -0.482 0.000 3.235 378 V HA 0.281 4.401 4.120 -0.000 0.000 0.259 378 V C 1.918 177.807 176.094 -0.342 0.000 1.133 378 V CA 1.358 63.287 62.300 -0.618 0.000 1.128 378 V CB -0.073 30.871 31.823 -1.465 0.000 0.757 378 V HN 0.785 nan 8.190 nan 0.000 0.469 379 G N 0.071 108.722 108.800 -0.249 0.000 2.241 379 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 379 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 379 G C 0.150 175.099 174.900 0.081 0.000 0.998 379 G CA 0.485 45.568 45.100 -0.029 0.000 0.621 379 G HN 0.730 nan 8.290 nan 0.000 0.519 380 Y N -0.647 119.560 120.300 -0.155 0.000 2.773 380 Y HA 0.908 5.458 4.550 -0.000 0.000 0.323 380 Y C -2.826 173.160 175.900 0.143 0.000 1.183 380 Y CA -2.532 55.562 58.100 -0.010 0.000 1.144 380 Y CB 1.175 39.655 38.460 0.034 0.000 1.340 380 Y HN 0.110 nan 8.280 nan 0.000 0.531 381 P HA 0.482 nan 4.420 nan 0.000 0.296 381 P C -1.189 176.301 177.300 0.316 0.000 1.310 381 P CA -0.281 63.034 63.100 0.358 0.000 0.900 381 P CB 2.058 33.903 31.700 0.241 0.000 1.111 382 A N 2.206 125.066 122.820 0.065 0.000 2.252 382 A HA 0.682 5.002 4.320 -0.000 0.000 0.305 382 A C -0.037 177.383 177.584 -0.274 0.000 1.097 382 A CA -0.386 51.408 52.037 -0.405 0.000 0.849 382 A CB 0.176 18.535 19.000 -1.069 0.000 1.142 382 A HN 0.487 nan 8.150 nan 0.000 0.499 383 S N -0.677 114.695 115.700 -0.546 0.000 2.503 383 S HA 0.739 5.209 4.470 -0.000 0.000 0.301 383 S C -1.350 172.660 174.600 -0.983 0.000 1.087 383 S CA -0.126 57.768 58.200 -0.510 0.000 1.042 383 S CB 0.587 63.533 63.200 -0.423 0.000 1.043 383 S HN 0.408 nan 8.310 nan 0.000 0.489 384 F N 2.272 121.917 119.950 -0.509 0.000 2.532 384 F HA 0.687 5.213 4.527 -0.000 0.000 0.321 384 F C -0.691 174.857 175.800 -0.419 0.000 1.089 384 F CA -0.778 56.982 58.000 -0.401 0.000 0.926 384 F CB 1.351 40.278 39.000 -0.121 0.000 1.168 384 F HN 0.504 nan 8.300 nan 0.000 0.459 385 Y N -0.077 120.343 120.300 0.199 0.000 2.521 385 Y HA 0.572 5.122 4.550 -0.000 0.000 0.332 385 Y C -1.151 174.819 175.900 0.117 0.000 1.121 385 Y CA -1.441 56.735 58.100 0.126 0.000 1.037 385 Y CB 0.867 39.369 38.460 0.069 0.000 1.330 385 Y HN 0.279 nan 8.280 nan 0.000 0.452 386 V N 3.047 123.117 119.914 0.259 0.000 2.432 386 V HA 0.674 4.794 4.120 -0.000 0.000 0.275 386 V C 0.458 176.640 176.094 0.147 0.000 1.043 386 V CA -0.610 61.795 62.300 0.175 0.000 0.925 386 V CB 0.966 32.875 31.823 0.142 0.000 0.985 386 V HN 0.981 nan 8.190 nan 0.000 0.466 387 A N 5.256 128.149 122.820 0.121 0.000 2.483 387 A HA 0.356 4.676 4.320 -0.000 0.000 0.238 387 A C 0.041 177.664 177.584 0.066 0.000 1.070 387 A CA 0.129 52.217 52.037 0.086 0.000 0.770 387 A CB 0.158 19.200 19.000 0.070 0.000 1.008 387 A HN 0.829 nan 8.150 nan 0.000 0.497 388 Q N 1.337 121.165 119.800 0.048 0.000 2.303 388 Q HA 0.478 4.818 4.340 -0.000 0.000 0.267 388 Q C -1.446 174.574 176.000 0.032 0.000 1.011 388 Q CA -0.395 55.430 55.803 0.036 0.000 0.740 388 Q CB 1.107 29.860 28.738 0.024 0.000 1.250 388 Q HN 0.722 nan 8.270 nan 0.000 0.458 389 I N 2.881 123.470 120.570 0.032 0.000 2.452 389 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 389 I C 0.828 176.966 176.117 0.035 0.000 1.079 389 I CA 0.257 61.578 61.300 0.034 0.000 1.387 389 I CB 0.886 38.904 38.000 0.031 0.000 1.404 389 I HN 0.580 nan 8.210 nan 0.000 0.522 390 G N 3.594 112.423 108.800 0.049 0.000 3.175 390 G HA2 0.642 4.602 3.960 -0.000 0.000 0.255 390 G HA3 0.642 4.602 3.960 -0.000 0.000 0.255 390 G C -0.676 174.267 174.900 0.071 0.000 1.352 390 G CA -0.508 44.625 45.100 0.054 0.000 1.037 390 G HN 0.592 nan 8.290 nan 0.000 0.556 391 S N -1.219 114.531 115.700 0.084 0.000 2.669 391 S HA 0.678 5.148 4.470 -0.000 0.000 0.270 391 S C 0.831 175.487 174.600 0.094 0.000 1.225 391 S CA 0.161 58.408 58.200 0.079 0.000 0.991 391 S CB 1.105 64.344 63.200 0.066 0.000 0.987 391 S HN 1.144 nan 8.310 nan 0.000 0.552 392 G N 0.687 109.509 108.800 0.037 0.000 2.553 392 G HA2 0.430 4.390 3.960 -0.000 0.000 0.278 392 G HA3 0.430 4.390 3.960 -0.000 0.000 0.278 392 G C -0.238 174.656 174.900 -0.009 0.000 1.349 392 G CA -0.789 44.300 45.100 -0.018 0.000 1.037 392 G HN 0.873 nan 8.290 nan 0.000 0.508 393 S N -1.444 114.208 115.700 -0.081 0.000 2.572 393 S HA 0.499 4.969 4.470 -0.000 0.000 0.279 393 S C 0.320 174.922 174.600 0.005 0.000 1.341 393 S CA 0.163 58.325 58.200 -0.064 0.000 1.043 393 S CB 1.282 64.407 63.200 -0.125 0.000 0.887 393 S HN 0.879 nan 8.310 nan 0.000 0.516 394 T N 0.101 114.716 114.554 0.103 0.000 2.733 394 T HA 0.245 4.595 4.350 -0.000 0.000 0.312 394 T C -1.237 173.626 174.700 0.271 0.000 1.590 394 T CA -0.955 61.230 62.100 0.142 0.000 1.005 394 T CB 0.544 69.461 68.868 0.081 0.000 1.528 394 T HN 0.583 nan 8.240 nan 0.000 0.496 395 K N 1.687 122.212 120.400 0.208 0.000 3.277 395 K HA 0.598 4.918 4.320 -0.000 0.000 0.291 395 K C 0.454 176.874 176.600 -0.299 0.000 0.994 395 K CA 0.028 56.224 56.287 -0.151 0.000 1.147 395 K CB -0.946 31.506 32.500 -0.079 0.000 1.185 395 K HN 0.544 nan 8.250 nan 0.000 0.422 396 L N 0.000 121.170 121.223 -0.089 0.000 2.949 396 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 396 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 396 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502