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 2zxi_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHMAWVVDEF DVVVIGGGHA GIEAALAAAR MGAKTAMFVL NADTIGQMSC DATA SEQUENCE NPAIGGIAKG IVVREIDALG GEMGKAIDQT GIQFKMLNTR KGKAVQSPRA DATA SEQUENCE QADKKRYREY MKKVCENQEN LYIKQEEVVD IIVKNNQVVG VRTNLGVEYK DATA SEQUENCE TKAVVVTTGT FLNGVIYIGD KMIPGGRLGE PRSEGLSDFY RRFDFPLIRF DATA SEQUENCE KTGTPARLDK RTIDFSALEV APGDDPPPKF SFWTEPVGSY WFPKGKEQVN DATA SEQUENCE CWITYTTPKT HEIIRKNLHX XXXXXXXXXX XXXRYCPSIE DKIVKFPDKE DATA SEQUENCE RHQIFLEPEG LDTIEIYPNG LSTSLPEEVQ WEMYRSIPGL ENVVLIRPAY DATA SEQUENCE AIEYDVVPPT ELYPTLETKK IRGLFHAGNF NGTTGYEEAA GQGIVAGINA DATA SEQUENCE ALRAFGKEPI YLRRDESYIG VMIDDLTTKG VTEPYRLFTS RSEYRLYIRQ DATA SEQUENCE DNAILRLAKL GRELGLLSEE QYKLVKELER EIEKWKEFYK SERVSVAVGG DATA SEQUENCE DTRSYSVATL MTMNYTLDDV KEKFGYEVPQ HPYVKEEVEI QLKYEPYIER DATA SEQUENCE ERKLNEKLKK LEDTKIPPDI DYDKIPGLTK EAREKLKKFK PITVGQASRI DATA SEQUENCE DGITPAAITA LLVYLGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.621 174.600 0.035 0.000 1.055 -1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 -1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 0 H N 0.746 119.824 119.070 0.013 0.000 2.575 0 H HA 0.656 5.210 4.556 -0.002 0.000 0.267 0 H C 0.445 175.759 175.328 -0.024 0.000 0.966 0 H CA -0.054 55.994 56.048 0.000 0.000 1.165 0 H CB 0.014 29.775 29.762 -0.002 0.000 1.433 0 H HN 0.388 nan 8.280 nan 0.000 0.544 1 M N 2.156 121.422 119.600 -0.557 0.000 2.180 1 M HA 0.479 4.958 4.480 -0.002 0.000 0.358 1 M C -0.093 176.122 176.300 -0.142 0.000 1.233 1 M CA -0.527 54.521 55.300 -0.420 0.000 1.114 1 M CB 0.735 33.088 32.600 -0.412 0.000 1.594 1 M HN 0.362 nan 8.290 nan 0.000 0.467 2 A N 4.430 127.146 122.820 -0.175 0.000 2.425 2 A HA 0.339 4.658 4.320 -0.002 0.000 0.242 2 A C -0.713 176.962 177.584 0.152 0.000 1.077 2 A CA -0.333 51.651 52.037 -0.088 0.000 0.781 2 A CB -0.021 18.753 19.000 -0.376 0.000 1.020 2 A HN 0.849 nan 8.150 nan 0.000 0.494 3 W N 1.097 122.316 121.300 -0.134 0.000 1.975 3 W HA 0.289 4.948 4.660 -0.002 0.000 0.359 3 W C 1.529 177.975 176.519 -0.122 0.000 1.363 3 W CA -0.385 56.894 57.345 -0.110 0.000 1.376 3 W CB -0.604 28.806 29.460 -0.084 0.000 1.231 3 W HN 0.404 nan 8.180 nan 0.000 0.641 4 V N 1.201 121.194 119.914 0.131 0.000 2.324 4 V HA -0.282 3.837 4.120 -0.002 0.000 0.250 4 V C 1.901 177.964 176.094 -0.052 0.000 1.060 4 V CA 1.924 64.228 62.300 0.007 0.000 1.042 4 V CB -1.374 30.447 31.823 -0.003 0.000 0.650 4 V HN 0.555 nan 8.190 nan 0.000 0.450 5 V N -0.223 119.694 119.914 0.005 0.000 2.867 5 V HA -0.162 3.957 4.120 -0.002 0.000 0.260 5 V C 1.235 177.176 176.094 -0.254 0.000 1.099 5 V CA 1.883 64.128 62.300 -0.091 0.000 1.122 5 V CB -0.384 31.430 31.823 -0.015 0.000 0.708 5 V HN 0.584 nan 8.190 nan 0.000 0.490 6 D N 0.410 120.691 120.400 -0.198 0.000 2.755 6 D HA 0.221 4.860 4.640 -0.002 0.000 0.257 6 D C 0.126 176.186 176.300 -0.399 0.000 1.291 6 D CA 0.018 53.867 54.000 -0.251 0.000 0.836 6 D CB 0.316 41.178 40.800 0.103 0.000 1.059 6 D HN 0.613 nan 8.370 nan 0.000 0.486 7 E N -0.115 119.704 120.200 -0.635 0.000 2.195 7 E HA 0.509 4.858 4.350 -0.002 0.000 0.271 7 E C -0.581 175.553 176.600 -0.776 0.000 0.923 7 E CA -0.623 55.522 56.400 -0.425 0.000 0.790 7 E CB 1.822 31.422 29.700 -0.168 0.000 1.155 7 E HN -0.090 nan 8.360 nan 0.000 0.402 8 F N 0.131 120.108 119.950 0.046 0.000 2.640 8 F HA 0.279 4.805 4.527 -0.003 0.000 0.324 8 F C 1.053 176.878 175.800 0.042 0.000 1.077 8 F CA -0.791 57.225 58.000 0.027 0.000 0.965 8 F CB 1.149 40.161 39.000 0.020 0.000 1.351 8 F HN 0.341 nan 8.300 nan 0.000 0.487 9 D N -0.115 120.433 120.400 0.246 0.000 2.269 9 D HA 0.119 4.757 4.640 -0.002 0.000 0.220 9 D C -0.107 176.247 176.300 0.090 0.000 0.962 9 D CA 1.429 55.510 54.000 0.135 0.000 0.884 9 D CB 0.573 41.441 40.800 0.114 0.000 1.023 9 D HN 0.030 nan 8.370 nan 0.000 0.484 10 V N 1.317 121.289 119.914 0.097 0.000 2.656 10 V HA 0.375 4.494 4.120 -0.002 0.000 0.307 10 V C -0.253 175.849 176.094 0.012 0.000 1.051 10 V CA -0.786 61.528 62.300 0.024 0.000 0.893 10 V CB 2.873 34.665 31.823 -0.053 0.000 0.999 10 V HN -0.242 nan 8.190 nan 0.000 0.426 11 V N 5.054 124.963 119.914 -0.009 0.000 2.407 11 V HA 0.447 4.566 4.120 -0.002 0.000 0.291 11 V C -0.347 175.726 176.094 -0.036 0.000 1.018 11 V CA -0.496 61.778 62.300 -0.043 0.000 0.842 11 V CB 2.057 33.855 31.823 -0.041 0.000 0.996 11 V HN 0.636 nan 8.190 nan 0.000 0.426 12 V N 6.847 126.742 119.914 -0.032 0.000 2.370 12 V HA 0.453 4.571 4.120 -0.002 0.000 0.279 12 V C 0.087 176.171 176.094 -0.016 0.000 1.029 12 V CA -0.396 61.886 62.300 -0.029 0.000 0.870 12 V CB 1.722 33.519 31.823 -0.043 0.000 0.984 12 V HN 0.665 nan 8.190 nan 0.000 0.451 13 I N 5.220 125.755 120.570 -0.059 0.000 2.281 13 I HA 0.661 4.830 4.170 -0.002 0.000 0.293 13 I C 0.750 176.802 176.117 -0.109 0.000 1.085 13 I CA 0.207 61.449 61.300 -0.096 0.000 1.257 13 I CB 0.668 38.556 38.000 -0.187 0.000 1.430 13 I HN 0.858 nan 8.210 nan 0.000 0.489 14 G N 3.467 112.207 108.800 -0.101 0.000 2.653 14 G HA2 0.125 4.083 3.960 -0.002 0.000 0.656 14 G HA3 0.125 4.083 3.960 -0.002 0.000 0.656 14 G C -0.123 174.700 174.900 -0.128 0.000 1.419 14 G CA -0.474 44.538 45.100 -0.146 0.000 0.862 14 G HN 0.757 nan 8.290 nan 0.000 0.639 15 G N 0.014 108.716 108.800 -0.164 0.000 3.899 15 G HA2 0.656 4.615 3.960 -0.002 0.000 0.293 15 G HA3 0.656 4.615 3.960 -0.002 0.000 0.293 15 G C 0.840 175.635 174.900 -0.174 0.000 1.054 15 G CA 1.049 46.059 45.100 -0.148 0.000 0.846 15 G HN 1.265 nan 8.290 nan 0.000 0.525 16 G N -0.370 108.323 108.800 -0.178 0.000 2.509 16 G HA2 0.327 4.286 3.960 -0.002 0.000 0.269 16 G HA3 0.327 4.286 3.960 -0.002 0.000 0.269 16 G C 0.659 175.387 174.900 -0.287 0.000 1.416 16 G CA -0.367 44.572 45.100 -0.267 0.000 1.052 16 G HN 0.332 nan 8.290 nan 0.000 0.542 17 H N -0.606 118.495 119.070 0.051 0.000 2.421 17 H HA 0.052 4.607 4.556 -0.002 0.000 0.298 17 H C 2.579 177.954 175.328 0.079 0.000 1.087 17 H CA 1.582 57.674 56.048 0.073 0.000 1.330 17 H CB 0.035 29.856 29.762 0.099 0.000 1.388 17 H HN 0.400 nan 8.280 nan 0.000 0.526 18 A N 0.478 123.388 122.820 0.151 0.000 1.861 18 A HA 0.044 4.363 4.320 -0.002 0.000 0.212 18 A C 2.700 180.322 177.584 0.062 0.000 1.199 18 A CA 1.042 53.152 52.037 0.122 0.000 0.613 18 A CB -1.104 17.976 19.000 0.133 0.000 0.846 18 A HN 0.466 nan 8.150 nan 0.000 0.446 19 G N 0.366 109.178 108.800 0.020 0.000 2.469 19 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.219 19 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.219 19 G C 1.527 176.411 174.900 -0.025 0.000 1.150 19 G CA 1.291 46.380 45.100 -0.017 0.000 0.763 19 G HN 0.461 nan 8.290 nan 0.000 0.561 20 I N 0.419 120.972 120.570 -0.028 0.000 2.179 20 I HA -0.133 4.036 4.170 -0.002 0.000 0.242 20 I C 2.785 178.903 176.117 0.003 0.000 1.088 20 I CA 1.146 62.431 61.300 -0.025 0.000 1.357 20 I CB -0.166 37.820 38.000 -0.023 0.000 1.051 20 I HN 0.102 nan 8.210 nan 0.000 0.409 21 E N 0.936 121.157 120.200 0.035 0.000 2.077 21 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 21 E C 2.293 178.905 176.600 0.019 0.000 0.989 21 E CA 1.447 57.873 56.400 0.044 0.000 0.800 21 E CB -0.379 29.366 29.700 0.075 0.000 0.746 21 E HN 0.509 nan 8.360 nan 0.000 0.452 22 A N 1.588 124.415 122.820 0.011 0.000 1.858 22 A HA -0.079 4.239 4.320 -0.002 0.000 0.216 22 A C 2.449 180.013 177.584 -0.034 0.000 1.190 22 A CA 2.236 54.264 52.037 -0.014 0.000 0.617 22 A CB -0.716 18.279 19.000 -0.010 0.000 0.827 22 A HN 0.273 nan 8.150 nan 0.000 0.443 23 A N -0.370 122.429 122.820 -0.034 0.000 1.902 23 A HA -0.038 4.280 4.320 -0.002 0.000 0.217 23 A C 2.190 179.753 177.584 -0.034 0.000 1.181 23 A CA 1.532 53.542 52.037 -0.044 0.000 0.623 23 A CB -0.637 18.328 19.000 -0.059 0.000 0.818 23 A HN 0.470 nan 8.150 nan 0.000 0.443 24 L N -0.899 120.308 121.223 -0.028 0.000 2.093 24 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 24 L C 3.094 179.956 176.870 -0.013 0.000 1.085 24 L CA 0.976 55.802 54.840 -0.022 0.000 0.755 24 L CB -0.536 41.514 42.059 -0.014 0.000 0.904 24 L HN 0.451 nan 8.230 nan 0.000 0.435 25 A N 0.076 122.889 122.820 -0.011 0.000 1.873 25 A HA -0.149 4.170 4.320 -0.002 0.000 0.215 25 A C 2.543 180.119 177.584 -0.013 0.000 1.186 25 A CA 1.698 53.730 52.037 -0.009 0.000 0.616 25 A CB -0.761 18.231 19.000 -0.012 0.000 0.823 25 A HN 0.377 nan 8.150 nan 0.000 0.442 26 A N -0.093 122.707 122.820 -0.034 0.000 1.877 26 A HA 0.133 4.451 4.320 -0.002 0.000 0.216 26 A C 2.537 180.133 177.584 0.021 0.000 1.186 26 A CA 2.316 54.327 52.037 -0.042 0.000 0.620 26 A CB -1.142 17.810 19.000 -0.080 0.000 0.822 26 A HN 1.108 nan 8.150 nan 0.000 0.443 27 A N -0.308 122.525 122.820 0.021 0.000 1.902 27 A HA -0.175 4.143 4.320 -0.002 0.000 0.217 27 A C 2.205 179.818 177.584 0.048 0.000 1.181 27 A CA 1.601 53.666 52.037 0.047 0.000 0.623 27 A CB -0.457 18.553 19.000 0.017 0.000 0.818 27 A HN 0.546 nan 8.150 nan 0.000 0.443 28 R N -1.221 119.293 120.500 0.024 0.000 2.235 28 R HA 0.126 4.464 4.340 -0.002 0.000 0.213 28 R C 1.487 177.812 176.300 0.042 0.000 1.059 28 R CA 1.018 57.128 56.100 0.016 0.000 0.997 28 R CB -0.208 30.089 30.300 -0.006 0.000 0.884 28 R HN 0.527 nan 8.270 nan 0.000 0.462 29 M N -0.961 118.689 119.600 0.084 0.000 2.495 29 M HA 0.158 4.637 4.480 -0.002 0.000 0.237 29 M C 0.699 177.143 176.300 0.241 0.000 1.131 29 M CA 0.458 55.847 55.300 0.148 0.000 1.032 29 M CB 1.210 33.916 32.600 0.178 0.000 1.513 29 M HN 0.422 nan 8.290 nan 0.000 0.488 30 G N 0.496 109.414 108.800 0.197 0.000 2.179 30 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.220 30 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.220 30 G C 0.116 175.228 174.900 0.352 0.000 0.990 30 G CA -0.069 45.150 45.100 0.197 0.000 0.646 30 G HN 0.621 nan 8.290 nan 0.000 0.517 31 A N 0.466 123.529 122.820 0.404 0.000 2.366 31 A HA 0.640 4.958 4.320 -0.002 0.000 0.272 31 A C 0.590 178.307 177.584 0.222 0.000 1.135 31 A CA 0.321 52.543 52.037 0.309 0.000 0.804 31 A CB 0.457 19.473 19.000 0.026 0.000 1.064 31 A HN 0.537 nan 8.150 nan 0.000 0.499 32 K N 2.605 123.154 120.400 0.249 0.000 2.382 32 K HA 0.213 4.532 4.320 -0.002 0.000 0.286 32 K C -0.717 176.098 176.600 0.358 0.000 1.062 32 K CA 0.416 56.890 56.287 0.312 0.000 1.000 32 K CB 0.011 32.657 32.500 0.243 0.000 0.954 32 K HN 0.685 nan 8.250 nan 0.000 0.470 33 T N 2.344 117.090 114.554 0.319 0.000 2.856 33 T HA 0.558 4.906 4.350 -0.002 0.000 0.283 33 T C -0.990 173.697 174.700 -0.022 0.000 1.008 33 T CA -0.785 61.397 62.100 0.136 0.000 0.997 33 T CB 1.759 70.655 68.868 0.047 0.000 0.992 33 T HN 0.599 nan 8.240 nan 0.000 0.454 34 A N 3.340 125.912 122.820 -0.414 0.000 2.331 34 A HA 0.772 5.091 4.320 -0.002 0.000 0.320 34 A C -0.410 176.947 177.584 -0.378 0.000 1.138 34 A CA -0.781 50.828 52.037 -0.713 0.000 0.790 34 A CB 0.960 18.960 19.000 -1.666 0.000 1.206 34 A HN 0.893 nan 8.150 nan 0.000 0.470 35 M N 3.800 123.197 119.600 -0.338 0.000 2.044 35 M HA 0.533 5.011 4.480 -0.002 0.000 0.333 35 M C -1.859 174.278 176.300 -0.271 0.000 1.004 35 M CA -0.401 54.777 55.300 -0.203 0.000 0.954 35 M CB -0.031 32.474 32.600 -0.159 0.000 1.468 35 M HN 0.601 nan 8.290 nan 0.000 0.414 36 F N 3.738 123.535 119.950 -0.256 0.000 2.399 36 F HA 0.605 5.131 4.527 -0.002 0.000 0.342 36 F C 0.117 175.792 175.800 -0.208 0.000 1.106 36 F CA -0.164 57.693 58.000 -0.239 0.000 1.196 36 F CB 1.378 40.228 39.000 -0.249 0.000 1.163 36 F HN 0.351 nan 8.300 nan 0.000 0.547 37 V N 4.910 124.797 119.914 -0.044 0.000 2.969 37 V HA 0.283 4.401 4.120 -0.002 0.000 0.304 37 V C -0.008 176.026 176.094 -0.100 0.000 1.192 37 V CA -0.715 61.516 62.300 -0.116 0.000 0.962 37 V CB 2.108 33.844 31.823 -0.144 0.000 1.045 37 V HN 0.735 nan 8.190 nan 0.000 0.428 38 L N 2.861 123.995 121.223 -0.149 0.000 2.093 38 L HA 0.140 4.479 4.340 -0.002 0.000 0.208 38 L C 0.891 177.731 176.870 -0.049 0.000 1.085 38 L CA 1.188 55.976 54.840 -0.087 0.000 0.755 38 L CB -0.051 41.946 42.059 -0.103 0.000 0.904 38 L HN 0.725 nan 8.230 nan 0.000 0.435 39 N N -0.635 118.025 118.700 -0.065 0.000 2.558 39 N HA 0.253 4.991 4.740 -0.002 0.000 0.285 39 N C 0.333 175.811 175.510 -0.054 0.000 1.112 39 N CA 0.213 53.243 53.050 -0.034 0.000 0.857 39 N CB 1.941 40.429 38.487 0.002 0.000 1.376 39 N HN -0.019 nan 8.380 nan 0.000 0.526 40 A N 2.430 125.215 122.820 -0.058 0.000 2.131 40 A HA -0.128 4.190 4.320 -0.002 0.000 0.220 40 A C 1.157 178.708 177.584 -0.055 0.000 1.158 40 A CA 1.292 53.287 52.037 -0.071 0.000 0.665 40 A CB -0.034 18.921 19.000 -0.075 0.000 0.795 40 A HN 0.677 nan 8.150 nan 0.000 0.460 41 D N -0.747 119.633 120.400 -0.034 0.000 2.355 41 D HA -0.047 4.592 4.640 -0.002 0.000 0.218 41 D C 1.670 177.963 176.300 -0.012 0.000 1.004 41 D CA 1.528 55.516 54.000 -0.020 0.000 0.880 41 D CB -0.150 40.645 40.800 -0.007 0.000 0.911 41 D HN 0.646 nan 8.370 nan 0.000 0.528 42 T N -1.862 112.681 114.554 -0.017 0.000 3.122 42 T HA 0.199 4.548 4.350 -0.002 0.000 0.250 42 T C 1.052 175.730 174.700 -0.037 0.000 1.067 42 T CA -0.360 61.737 62.100 -0.004 0.000 0.966 42 T CB -0.167 68.714 68.868 0.022 0.000 1.002 42 T HN -0.031 nan 8.240 nan 0.000 0.542 43 I N 2.465 122.999 120.570 -0.060 0.000 2.742 43 I HA 0.281 4.450 4.170 -0.002 0.000 0.287 43 I C 1.582 177.657 176.117 -0.070 0.000 1.186 43 I CA 1.286 62.534 61.300 -0.086 0.000 1.417 43 I CB -0.054 37.892 38.000 -0.091 0.000 1.377 43 I HN 0.576 nan 8.210 nan 0.000 0.556 44 G N 4.190 112.920 108.800 -0.117 0.000 2.157 44 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.248 44 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.248 44 G C 0.292 175.191 174.900 -0.003 0.000 0.979 44 G CA 0.011 45.066 45.100 -0.074 0.000 0.650 44 G HN 0.685 nan 8.290 nan 0.000 0.529 45 Q N 0.095 119.870 119.800 -0.042 0.000 2.330 45 Q HA 0.502 4.841 4.340 -0.002 0.000 0.279 45 Q C 0.489 176.509 176.000 0.033 0.000 1.024 45 Q CA 0.075 55.893 55.803 0.025 0.000 0.900 45 Q CB 0.190 28.959 28.738 0.052 0.000 1.221 45 Q HN 0.474 nan 8.270 nan 0.000 0.396 46 M N 3.182 122.776 119.600 -0.009 0.000 2.080 46 M HA 0.160 4.638 4.480 -0.002 0.000 0.350 46 M C 0.196 176.553 176.300 0.095 0.000 1.173 46 M CA -0.184 55.029 55.300 -0.145 0.000 1.052 46 M CB 1.522 33.903 32.600 -0.365 0.000 1.577 46 M HN 0.629 nan 8.290 nan 0.000 0.455 47 S N 0.709 116.557 115.700 0.246 0.000 2.511 47 S HA 0.066 4.535 4.470 -0.002 0.000 0.214 47 S C 0.538 175.290 174.600 0.254 0.000 0.997 47 S CA -0.417 57.934 58.200 0.250 0.000 0.908 47 S CB 0.331 63.685 63.200 0.257 0.000 0.803 47 S HN 0.880 nan 8.310 nan 0.000 0.504 48 C N 1.088 120.558 119.300 0.283 0.000 2.951 48 C HA 0.427 4.885 4.460 -0.002 0.000 0.079 48 C C 0.446 175.419 174.990 -0.027 0.000 2.346 48 C CA -0.829 58.305 59.018 0.193 0.000 1.858 48 C CB -0.401 27.361 27.740 0.037 0.000 2.913 48 C HN 0.538 nan 8.230 nan 0.000 0.359 49 N N 1.286 119.762 118.700 -0.373 0.000 2.454 49 N HA 0.120 4.858 4.740 -0.002 0.000 0.260 49 N C -2.392 172.841 175.510 -0.462 0.000 1.218 49 N CA -0.538 51.946 53.050 -0.943 0.000 0.904 49 N CB 0.765 38.912 38.487 -0.567 0.000 1.065 49 N HN 0.305 nan 8.380 nan 0.000 0.462 50 P HA 0.169 nan 4.420 nan 0.000 0.226 50 P C -1.389 175.782 177.300 -0.215 0.000 1.758 50 P CA 0.051 63.008 63.100 -0.239 0.000 0.896 50 P CB 0.261 31.859 31.700 -0.169 0.000 1.784 51 A N 0.626 123.329 122.820 -0.195 0.000 2.498 51 A HA 0.757 5.076 4.320 -0.002 0.000 0.298 51 A C -1.204 176.277 177.584 -0.171 0.000 1.075 51 A CA -0.551 51.366 52.037 -0.199 0.000 0.714 51 A CB 1.461 20.340 19.000 -0.202 0.000 1.299 51 A HN -0.061 nan 8.150 nan 0.000 0.407 52 I N 1.235 121.666 120.570 -0.232 0.000 2.465 52 I HA 0.707 4.876 4.170 -0.002 0.000 0.291 52 I C 0.707 176.697 176.117 -0.211 0.000 1.014 52 I CA 0.687 61.825 61.300 -0.271 0.000 1.093 52 I CB 0.760 38.481 38.000 -0.465 0.000 1.267 52 I HN 1.444 nan 8.210 nan 0.000 0.431 53 G N 3.925 112.676 108.800 -0.081 0.000 2.483 53 G HA2 0.428 4.387 3.960 -0.002 0.000 0.521 53 G HA3 0.428 4.387 3.960 -0.002 0.000 0.521 53 G C -0.352 174.559 174.900 0.018 0.000 1.278 53 G CA 0.028 45.200 45.100 0.119 0.000 0.965 53 G HN 1.562 nan 8.290 nan 0.000 0.504 54 G N -2.348 106.464 108.800 0.021 0.000 2.334 54 G HA2 0.439 4.398 3.960 -0.002 0.000 0.315 54 G HA3 0.439 4.398 3.960 -0.002 0.000 0.315 54 G C 0.738 175.596 174.900 -0.069 0.000 1.284 54 G CA 0.160 45.229 45.100 -0.051 0.000 0.985 54 G HN 1.533 nan 8.290 nan 0.000 0.504 55 I N 0.640 121.157 120.570 -0.088 0.000 2.065 55 I HA -0.241 3.927 4.170 -0.002 0.000 0.236 55 I C 3.172 179.204 176.117 -0.141 0.000 1.028 55 I CA 3.320 64.562 61.300 -0.096 0.000 1.299 55 I CB -1.520 36.430 38.000 -0.083 0.000 1.015 55 I HN 0.979 nan 8.210 nan 0.000 0.396 56 A N -0.611 122.103 122.820 -0.177 0.000 2.014 56 A HA -0.027 4.291 4.320 -0.002 0.000 0.210 56 A C 2.201 179.591 177.584 -0.322 0.000 1.188 56 A CA 0.293 52.082 52.037 -0.412 0.000 0.731 56 A CB -0.208 18.457 19.000 -0.558 0.000 0.858 56 A HN 0.319 nan 8.150 nan 0.000 0.464 57 K N 0.029 120.333 120.400 -0.159 0.000 2.044 57 K HA -0.162 4.156 4.320 -0.002 0.000 0.210 57 K C 2.017 178.605 176.600 -0.020 0.000 1.049 57 K CA 1.472 57.712 56.287 -0.078 0.000 0.927 57 K CB -0.496 31.973 32.500 -0.052 0.000 0.713 57 K HN 0.443 nan 8.250 nan 0.000 0.443 58 G N 1.281 110.085 108.800 0.006 0.000 2.442 58 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.219 58 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.219 58 G C 1.493 176.396 174.900 0.006 0.000 1.141 58 G CA 0.892 46.055 45.100 0.105 0.000 0.763 58 G HN 0.183 nan 8.290 nan 0.000 0.554 59 I N 0.127 120.639 120.570 -0.096 0.000 2.353 59 I HA -0.101 4.068 4.170 -0.002 0.000 0.248 59 I C 2.708 178.805 176.117 -0.032 0.000 1.119 59 I CA 0.250 61.487 61.300 -0.105 0.000 1.417 59 I CB -0.139 37.782 38.000 -0.131 0.000 1.078 59 I HN 0.016 nan 8.210 nan 0.000 0.421 60 V N 0.562 120.462 119.914 -0.024 0.000 2.343 60 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 60 V C 2.461 178.602 176.094 0.078 0.000 1.051 60 V CA 1.510 63.837 62.300 0.046 0.000 1.036 60 V CB -0.329 31.521 31.823 0.044 0.000 0.654 60 V HN 0.229 nan 8.190 nan 0.000 0.451 61 V N -0.219 119.755 119.914 0.099 0.000 2.295 61 V HA -0.244 3.874 4.120 -0.002 0.000 0.246 61 V C 2.680 178.869 176.094 0.158 0.000 1.049 61 V CA 1.897 64.290 62.300 0.155 0.000 1.024 61 V CB -0.812 31.162 31.823 0.251 0.000 0.648 61 V HN 0.437 nan 8.190 nan 0.000 0.447 62 R N 0.133 120.695 120.500 0.103 0.000 2.091 62 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 62 R C 2.204 178.536 176.300 0.052 0.000 1.136 62 R CA 1.763 57.874 56.100 0.018 0.000 0.959 62 R CB -0.517 29.675 30.300 -0.181 0.000 0.856 62 R HN 0.683 nan 8.270 nan 0.000 0.437 63 E N 0.253 120.483 120.200 0.050 0.000 2.072 63 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 63 E C 2.170 178.830 176.600 0.101 0.000 0.985 63 E CA 0.866 57.305 56.400 0.064 0.000 0.801 63 E CB -0.188 29.551 29.700 0.066 0.000 0.750 63 E HN 0.296 nan 8.360 nan 0.000 0.452 64 I N 1.586 122.224 120.570 0.114 0.000 2.208 64 I HA -0.283 3.885 4.170 -0.002 0.000 0.245 64 I C 2.307 178.523 176.117 0.166 0.000 1.097 64 I CA 1.456 62.834 61.300 0.129 0.000 1.363 64 I CB -0.239 37.838 38.000 0.129 0.000 1.051 64 I HN 0.086 nan 8.210 nan 0.000 0.413 65 D N 0.787 121.305 120.400 0.196 0.000 2.144 65 D HA -0.153 4.486 4.640 -0.002 0.000 0.200 65 D C 2.131 178.658 176.300 0.379 0.000 0.978 65 D CA 1.355 55.527 54.000 0.286 0.000 0.833 65 D CB 0.120 41.080 40.800 0.267 0.000 0.961 65 D HN 0.311 nan 8.370 nan 0.000 0.470 66 A N -0.091 122.879 122.820 0.250 0.000 1.929 66 A HA 0.002 4.321 4.320 -0.002 0.000 0.216 66 A C 2.253 179.986 177.584 0.248 0.000 1.176 66 A CA 0.660 52.845 52.037 0.247 0.000 0.628 66 A CB -0.654 18.404 19.000 0.098 0.000 0.816 66 A HN 0.357 nan 8.150 nan 0.000 0.444 67 L N -1.406 119.920 121.223 0.171 0.000 2.465 67 L HA 0.089 4.428 4.340 -0.002 0.000 0.224 67 L C 1.614 178.548 176.870 0.106 0.000 1.145 67 L CA 0.748 55.657 54.840 0.115 0.000 0.834 67 L CB -0.138 41.971 42.059 0.083 0.000 0.944 67 L HN 0.623 nan 8.230 nan 0.000 0.451 68 G N -0.636 108.257 108.800 0.155 0.000 2.143 68 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.175 68 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.175 68 G C 0.395 175.342 174.900 0.078 0.000 1.004 68 G CA -0.324 44.825 45.100 0.081 0.000 0.671 68 G HN 0.477 nan 8.290 nan 0.000 0.512 69 G N -0.966 107.908 108.800 0.123 0.000 2.563 69 G HA2 0.554 4.513 3.960 -0.002 0.000 0.283 69 G HA3 0.554 4.513 3.960 -0.002 0.000 0.283 69 G C 0.614 175.594 174.900 0.132 0.000 1.309 69 G CA 0.223 45.389 45.100 0.110 0.000 1.022 69 G HN 0.066 nan 8.290 nan 0.000 0.501 70 E N -0.586 119.686 120.200 0.121 0.000 2.290 70 E HA -0.000 4.348 4.350 -0.002 0.000 0.197 70 E C 2.353 179.030 176.600 0.127 0.000 0.948 70 E CA -0.078 56.405 56.400 0.139 0.000 0.895 70 E CB -0.110 29.668 29.700 0.130 0.000 0.865 70 E HN 0.557 nan 8.360 nan 0.000 0.486 71 M N 0.626 120.301 119.600 0.125 0.000 2.116 71 M HA -0.212 4.267 4.480 -0.002 0.000 0.255 71 M C 1.957 178.310 176.300 0.088 0.000 1.075 71 M CA 2.338 57.712 55.300 0.124 0.000 1.087 71 M CB -0.362 32.328 32.600 0.151 0.000 1.340 71 M HN 0.139 nan 8.290 nan 0.000 0.402 72 G N 0.110 108.992 108.800 0.136 0.000 2.421 72 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 72 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 72 G C 1.471 176.460 174.900 0.149 0.000 1.171 72 G CA 1.086 46.296 45.100 0.183 0.000 0.775 72 G HN 0.514 nan 8.290 nan 0.000 0.543 73 K N 0.735 121.216 120.400 0.135 0.000 2.097 73 K HA 0.061 4.380 4.320 -0.002 0.000 0.206 73 K C 2.937 179.429 176.600 -0.180 0.000 1.049 73 K CA 0.897 57.238 56.287 0.090 0.000 0.933 73 K CB -0.231 32.384 32.500 0.192 0.000 0.717 73 K HN 0.270 nan 8.250 nan 0.000 0.442 74 A N 1.816 124.415 122.820 -0.369 0.000 1.865 74 A HA -0.194 4.124 4.320 -0.002 0.000 0.217 74 A C 2.181 179.471 177.584 -0.490 0.000 1.191 74 A CA 1.501 52.966 52.037 -0.953 0.000 0.623 74 A CB -0.544 17.975 19.000 -0.802 0.000 0.826 74 A HN 0.268 nan 8.150 nan 0.000 0.444 75 I N 0.075 120.584 120.570 -0.101 0.000 2.394 75 I HA -0.166 4.003 4.170 -0.002 0.000 0.251 75 I C 1.372 177.641 176.117 0.254 0.000 1.136 75 I CA 1.753 63.089 61.300 0.061 0.000 1.425 75 I CB -0.402 37.517 38.000 -0.134 0.000 1.079 75 I HN 0.240 nan 8.210 nan 0.000 0.425 76 D N -0.008 120.561 120.400 0.281 0.000 2.178 76 D HA -0.187 4.452 4.640 -0.002 0.000 0.201 76 D C 2.010 178.518 176.300 0.346 0.000 0.980 76 D CA 0.875 55.154 54.000 0.465 0.000 0.842 76 D CB -0.131 40.850 40.800 0.300 0.000 0.948 76 D HN 0.395 nan 8.370 nan 0.000 0.472 77 Q N -0.347 119.515 119.800 0.102 0.000 2.302 77 Q HA -0.012 4.326 4.340 -0.002 0.000 0.202 77 Q C 1.387 177.415 176.000 0.045 0.000 0.936 77 Q CA 1.088 56.918 55.803 0.044 0.000 0.886 77 Q CB 0.378 29.078 28.738 -0.064 0.000 0.986 77 Q HN 0.416 nan 8.270 nan 0.000 0.487 78 T N -3.757 110.813 114.554 0.027 0.000 3.040 78 T HA 0.341 4.689 4.350 -0.002 0.000 0.266 78 T C 0.673 175.421 174.700 0.081 0.000 1.005 78 T CA 0.092 62.226 62.100 0.057 0.000 0.906 78 T CB 0.476 69.365 68.868 0.036 0.000 1.082 78 T HN 0.112 nan 8.240 nan 0.000 0.531 79 G N 1.828 110.714 108.800 0.144 0.000 2.467 79 G HA2 0.529 4.487 3.960 -0.002 0.000 0.257 79 G HA3 0.529 4.487 3.960 -0.002 0.000 0.257 79 G C 0.662 175.525 174.900 -0.061 0.000 1.227 79 G CA -0.795 44.248 45.100 -0.094 0.000 0.835 79 G HN 0.675 nan 8.290 nan 0.000 0.556 80 I N -2.206 118.252 120.570 -0.187 0.000 4.081 80 I HA 0.449 4.618 4.170 -0.002 0.000 0.333 80 I C 0.063 176.123 176.117 -0.095 0.000 1.413 80 I CA -0.226 61.032 61.300 -0.070 0.000 1.110 80 I CB 0.268 38.244 38.000 -0.040 0.000 1.082 80 I HN 0.401 nan 8.210 nan 0.000 0.402 81 Q N 1.563 121.187 119.800 -0.292 0.000 2.518 81 Q HA 0.428 4.767 4.340 -0.002 0.000 0.254 81 Q C -2.326 173.436 176.000 -0.397 0.000 0.962 81 Q CA -0.418 55.286 55.803 -0.163 0.000 0.982 81 Q CB 2.302 30.969 28.738 -0.118 0.000 1.516 81 Q HN 0.243 nan 8.270 nan 0.000 0.426 82 F N 2.505 122.516 119.950 0.102 0.000 2.569 82 F HA 0.608 5.134 4.527 -0.002 0.000 0.312 82 F C -0.202 175.663 175.800 0.109 0.000 1.109 82 F CA -0.475 57.620 58.000 0.158 0.000 0.919 82 F CB 1.968 41.121 39.000 0.255 0.000 1.211 82 F HN 0.493 nan 8.300 nan 0.000 0.446 83 K N 0.967 121.505 120.400 0.232 0.000 2.548 83 K HA 0.825 5.144 4.320 -0.002 0.000 0.282 83 K C -1.901 174.744 176.600 0.076 0.000 1.006 83 K CA -1.121 55.255 56.287 0.147 0.000 0.892 83 K CB 2.282 34.839 32.500 0.095 0.000 1.499 83 K HN 0.495 nan 8.250 nan 0.000 0.433 84 M N 2.037 121.681 119.600 0.073 0.000 2.336 84 M HA 0.440 4.918 4.480 -0.002 0.000 0.342 84 M C -1.467 174.843 176.300 0.016 0.000 1.128 84 M CA -0.918 54.397 55.300 0.026 0.000 1.016 84 M CB 1.342 33.998 32.600 0.093 0.000 1.665 84 M HN 0.627 nan 8.290 nan 0.000 0.445 85 L N 3.664 124.876 121.223 -0.018 0.000 2.344 85 L HA 0.477 4.816 4.340 -0.002 0.000 0.272 85 L C 0.314 177.173 176.870 -0.019 0.000 1.035 85 L CA -0.879 53.947 54.840 -0.024 0.000 0.807 85 L CB 1.094 43.122 42.059 -0.052 0.000 1.237 85 L HN 0.844 nan 8.230 nan 0.000 0.442 86 N N -0.091 118.601 118.700 -0.014 0.000 2.756 86 N HA -0.159 4.580 4.740 -0.002 0.000 0.248 86 N C 0.745 176.259 175.510 0.007 0.000 1.062 86 N CA 1.025 54.070 53.050 -0.009 0.000 0.696 86 N CB -0.704 37.770 38.487 -0.022 0.000 0.946 86 N HN 0.908 nan 8.380 nan 0.000 0.548 87 T N -3.837 110.729 114.554 0.019 0.000 3.148 87 T HA 0.062 4.410 4.350 -0.002 0.000 0.253 87 T C 1.091 175.807 174.700 0.027 0.000 1.134 87 T CA 0.437 62.557 62.100 0.034 0.000 1.051 87 T CB 0.106 69.002 68.868 0.047 0.000 0.959 87 T HN 0.315 nan 8.240 nan 0.000 0.525 88 R N 0.575 121.086 120.500 0.018 0.000 2.633 88 R HA 0.341 4.679 4.340 -0.002 0.000 0.348 88 R C 0.399 176.706 176.300 0.012 0.000 1.100 88 R CA -0.112 55.996 56.100 0.014 0.000 1.068 88 R CB 0.311 30.617 30.300 0.010 0.000 1.351 88 R HN 0.299 nan 8.270 nan 0.000 0.575 89 K N 0.326 120.737 120.400 0.017 0.000 2.761 89 K HA 0.193 4.512 4.320 -0.002 0.000 0.196 89 K C -0.348 176.275 176.600 0.039 0.000 1.134 89 K CA -0.021 56.276 56.287 0.017 0.000 1.082 89 K CB 2.019 34.523 32.500 0.007 0.000 0.768 89 K HN 0.307 nan 8.250 nan 0.000 0.475 90 G N 1.850 110.685 108.800 0.058 0.000 2.895 90 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.686 90 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.686 90 G C 0.044 175.021 174.900 0.128 0.000 1.108 90 G CA -0.750 44.426 45.100 0.126 0.000 0.761 90 G HN 0.162 nan 8.290 nan 0.000 0.611 91 K N 0.962 121.463 120.400 0.169 0.000 2.281 91 K HA -0.048 4.270 4.320 -0.002 0.000 0.203 91 K C 2.827 179.439 176.600 0.021 0.000 1.046 91 K CA 1.725 58.086 56.287 0.122 0.000 0.938 91 K CB -0.063 32.539 32.500 0.170 0.000 0.737 91 K HN 0.829 nan 8.250 nan 0.000 0.458 92 A N 1.271 124.041 122.820 -0.083 0.000 2.015 92 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 92 A C 2.113 179.580 177.584 -0.194 0.000 1.163 92 A CA 1.427 53.255 52.037 -0.348 0.000 0.646 92 A CB -0.326 18.052 19.000 -1.035 0.000 0.806 92 A HN 0.211 nan 8.150 nan 0.000 0.448 93 V N -2.846 117.005 119.914 -0.106 0.000 3.542 93 V HA 0.196 4.315 4.120 -0.002 0.000 0.296 93 V C 0.384 176.448 176.094 -0.050 0.000 1.364 93 V CA -0.300 61.959 62.300 -0.067 0.000 1.118 93 V CB -0.939 30.859 31.823 -0.043 0.000 0.972 93 V HN 0.493 nan 8.190 nan 0.000 0.430 94 Q N 1.006 120.776 119.800 -0.049 0.000 2.306 94 Q HA 0.624 4.962 4.340 -0.002 0.000 0.241 94 Q C -0.311 175.635 176.000 -0.090 0.000 0.948 94 Q CA 0.074 55.848 55.803 -0.048 0.000 0.886 94 Q CB 1.566 30.296 28.738 -0.015 0.000 1.227 94 Q HN 0.496 nan 8.270 nan 0.000 0.457 95 S N 1.757 117.398 115.700 -0.098 0.000 2.614 95 S HA 0.455 4.924 4.470 -0.002 0.000 0.275 95 S C -2.664 171.852 174.600 -0.141 0.000 1.161 95 S CA -1.434 56.685 58.200 -0.134 0.000 0.969 95 S CB 1.301 64.433 63.200 -0.114 0.000 1.059 95 S HN 0.350 nan 8.310 nan 0.000 0.482 96 P HA 0.316 nan 4.420 nan 0.000 0.275 96 P C -1.043 176.258 177.300 0.003 0.000 1.228 96 P CA -0.401 62.523 63.100 -0.294 0.000 0.786 96 P CB 0.642 31.849 31.700 -0.821 0.000 0.927 97 R N 1.561 122.144 120.500 0.137 0.000 2.651 97 R HA 0.724 5.062 4.340 -0.002 0.000 0.278 97 R C -1.851 174.594 176.300 0.242 0.000 1.010 97 R CA -0.683 55.565 56.100 0.247 0.000 0.896 97 R CB 1.853 32.175 30.300 0.038 0.000 1.211 97 R HN 0.580 nan 8.270 nan 0.000 0.456 98 A N 2.916 125.807 122.820 0.118 0.000 2.539 98 A HA 0.491 4.809 4.320 -0.002 0.000 0.296 98 A C -1.475 175.943 177.584 -0.277 0.000 1.073 98 A CA -0.800 51.127 52.037 -0.182 0.000 0.700 98 A CB 2.212 21.000 19.000 -0.353 0.000 1.296 98 A HN 0.556 nan 8.150 nan 0.000 0.405 99 Q N 0.511 120.113 119.800 -0.331 0.000 2.256 99 Q HA 0.613 4.952 4.340 -0.002 0.000 0.254 99 Q C -0.141 175.696 176.000 -0.271 0.000 0.916 99 Q CA -0.121 55.538 55.803 -0.241 0.000 0.932 99 Q CB 1.845 30.483 28.738 -0.166 0.000 1.207 99 Q HN 0.895 nan 8.270 nan 0.000 0.426 100 A N 2.166 124.861 122.820 -0.209 0.000 2.320 100 A HA 0.303 4.621 4.320 -0.002 0.000 0.334 100 A C -0.419 177.117 177.584 -0.080 0.000 1.147 100 A CA -0.627 51.317 52.037 -0.155 0.000 0.820 100 A CB 0.804 19.684 19.000 -0.199 0.000 1.218 100 A HN 0.650 nan 8.150 nan 0.000 0.482 101 D N 1.664 122.055 120.400 -0.016 0.000 2.422 101 D HA 0.132 4.771 4.640 -0.002 0.000 0.227 101 D C 0.830 177.158 176.300 0.048 0.000 1.190 101 D CA -0.077 53.934 54.000 0.018 0.000 0.905 101 D CB 0.504 41.326 40.800 0.037 0.000 1.034 101 D HN 0.536 nan 8.370 nan 0.000 0.507 102 K N 2.449 122.859 120.400 0.017 0.000 2.077 102 K HA -0.236 4.083 4.320 -0.002 0.000 0.213 102 K C 1.887 178.541 176.600 0.090 0.000 1.051 102 K CA 1.189 57.490 56.287 0.024 0.000 0.929 102 K CB 0.106 32.614 32.500 0.013 0.000 0.715 102 K HN 0.287 nan 8.250 nan 0.000 0.451 103 K N 1.491 121.936 120.400 0.076 0.000 2.009 103 K HA -0.169 4.149 4.320 -0.002 0.000 0.210 103 K C 2.052 178.709 176.600 0.095 0.000 1.049 103 K CA 1.598 57.931 56.287 0.077 0.000 0.929 103 K CB -0.123 32.413 32.500 0.059 0.000 0.714 103 K HN 0.125 nan 8.250 nan 0.000 0.440 104 R N -0.978 119.580 120.500 0.097 0.000 2.120 104 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 104 R C 2.398 178.781 176.300 0.138 0.000 1.123 104 R CA 1.493 57.655 56.100 0.104 0.000 0.975 104 R CB -0.423 29.929 30.300 0.087 0.000 0.866 104 R HN 0.328 nan 8.270 nan 0.000 0.446 105 Y N 1.529 121.843 120.300 0.024 0.000 2.163 105 Y HA -0.230 4.318 4.550 -0.002 0.000 0.288 105 Y C 2.665 178.602 175.900 0.061 0.000 1.136 105 Y CA 1.565 59.673 58.100 0.013 0.000 1.147 105 Y CB -0.025 38.405 38.460 -0.051 0.000 0.987 105 Y HN -0.109 nan 8.280 nan 0.000 0.509 106 R N 0.623 121.276 120.500 0.256 0.000 2.080 106 R HA -0.212 4.126 4.340 -0.002 0.000 0.236 106 R C 2.079 178.416 176.300 0.061 0.000 1.137 106 R CA 2.236 58.427 56.100 0.151 0.000 0.943 106 R CB -0.434 29.932 30.300 0.109 0.000 0.846 106 R HN 0.472 nan 8.270 nan 0.000 0.431 107 E N -0.638 119.600 120.200 0.062 0.000 2.097 107 E HA -0.270 4.079 4.350 -0.002 0.000 0.196 107 E C 1.824 178.426 176.600 0.004 0.000 1.000 107 E CA 1.759 58.175 56.400 0.026 0.000 0.804 107 E CB -0.329 29.393 29.700 0.037 0.000 0.740 107 E HN 0.442 nan 8.360 nan 0.000 0.454 108 Y N 0.766 121.008 120.300 -0.097 0.000 2.128 108 Y HA -0.276 4.272 4.550 -0.002 0.000 0.284 108 Y C 2.209 178.013 175.900 -0.160 0.000 1.154 108 Y CA 1.576 59.596 58.100 -0.133 0.000 1.149 108 Y CB 0.014 38.361 38.460 -0.187 0.000 0.976 108 Y HN -0.007 nan 8.280 nan 0.000 0.505 109 M N 0.148 119.756 119.600 0.013 0.000 2.229 109 M HA -0.136 4.343 4.480 -0.002 0.000 0.264 109 M C 2.081 178.310 176.300 -0.118 0.000 1.063 109 M CA 1.547 56.810 55.300 -0.060 0.000 1.114 109 M CB -0.930 31.634 32.600 -0.059 0.000 1.387 109 M HN 0.196 nan 8.290 nan 0.000 0.420 110 K N 0.862 121.202 120.400 -0.100 0.000 2.062 110 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 110 K C 1.968 178.486 176.600 -0.137 0.000 1.051 110 K CA 1.464 57.690 56.287 -0.102 0.000 0.941 110 K CB -0.212 32.245 32.500 -0.071 0.000 0.719 110 K HN 0.218 nan 8.250 nan 0.000 0.440 111 K N -0.122 120.174 120.400 -0.173 0.000 2.026 111 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 111 K C 1.792 178.253 176.600 -0.232 0.000 1.048 111 K CA 1.537 57.706 56.287 -0.196 0.000 0.929 111 K CB -0.091 32.276 32.500 -0.223 0.000 0.713 111 K HN 0.014 nan 8.250 nan 0.000 0.439 112 V N 0.981 120.701 119.914 -0.322 0.000 2.332 112 V HA -0.346 3.772 4.120 -0.002 0.000 0.248 112 V C 2.544 178.531 176.094 -0.178 0.000 1.055 112 V CA 1.816 63.949 62.300 -0.279 0.000 1.038 112 V CB -0.545 31.084 31.823 -0.323 0.000 0.651 112 V HN 0.528 nan 8.190 nan 0.000 0.450 113 C N -0.238 118.969 119.300 -0.157 0.000 2.432 113 C HA -0.143 4.316 4.460 -0.002 0.000 0.277 113 C C 2.725 177.633 174.990 -0.136 0.000 1.249 113 C CA 0.990 59.931 59.018 -0.128 0.000 1.725 113 C CB -0.989 26.682 27.740 -0.115 0.000 2.028 113 C HN 0.613 nan 8.230 nan 0.000 0.477 114 E N 0.775 120.893 120.200 -0.138 0.000 2.085 114 E HA -0.169 4.179 4.350 -0.002 0.000 0.194 114 E C 1.357 177.869 176.600 -0.146 0.000 0.994 114 E CA 1.013 57.331 56.400 -0.137 0.000 0.801 114 E CB -0.251 29.378 29.700 -0.119 0.000 0.743 114 E HN 0.654 nan 8.360 nan 0.000 0.453 115 N N 1.099 119.715 118.700 -0.141 0.000 2.398 115 N HA -0.057 4.681 4.740 -0.002 0.000 0.188 115 N C 0.240 175.671 175.510 -0.131 0.000 1.122 115 N CA 0.163 53.133 53.050 -0.133 0.000 0.866 115 N CB 0.300 38.714 38.487 -0.122 0.000 0.970 115 N HN 0.093 nan 8.380 nan 0.000 0.462 116 Q N 2.323 122.041 119.800 -0.136 0.000 2.286 116 Q HA 0.024 4.362 4.340 -0.002 0.000 0.267 116 Q C -0.168 175.752 176.000 -0.133 0.000 1.028 116 Q CA -0.009 55.724 55.803 -0.118 0.000 0.901 116 Q CB 0.348 29.024 28.738 -0.103 0.000 1.183 116 Q HN 0.183 nan 8.270 nan 0.000 0.392 117 E N 4.285 124.422 120.200 -0.105 0.000 2.452 117 E HA -0.133 4.215 4.350 -0.002 0.000 0.261 117 E C -0.329 176.227 176.600 -0.072 0.000 0.987 117 E CA 0.356 56.697 56.400 -0.100 0.000 0.926 117 E CB 0.241 29.905 29.700 -0.060 0.000 0.934 117 E HN 0.848 nan 8.360 nan 0.000 0.452 118 N N 1.148 119.800 118.700 -0.080 0.000 2.965 118 N HA -0.219 4.519 4.740 -0.002 0.000 0.232 118 N C -0.874 174.691 175.510 0.092 0.000 0.913 118 N CA 0.830 53.919 53.050 0.064 0.000 0.981 118 N CB -1.082 37.469 38.487 0.106 0.000 1.077 118 N HN 0.395 nan 8.380 nan 0.000 0.589 119 L N 1.192 122.342 121.223 -0.121 0.000 2.333 119 L HA 0.537 4.875 4.340 -0.002 0.000 0.280 119 L C -1.123 175.611 176.870 -0.226 0.000 1.004 119 L CA -0.855 53.949 54.840 -0.061 0.000 0.820 119 L CB 0.844 42.852 42.059 -0.085 0.000 1.247 119 L HN 0.023 nan 8.230 nan 0.000 0.416 120 Y N 5.118 125.365 120.300 -0.088 0.000 2.376 120 Y HA 0.573 5.122 4.550 -0.002 0.000 0.340 120 Y C -0.108 175.634 175.900 -0.263 0.000 0.965 120 Y CA -0.866 57.161 58.100 -0.122 0.000 1.078 120 Y CB 1.550 39.999 38.460 -0.018 0.000 1.193 120 Y HN 0.404 nan 8.280 nan 0.000 0.452 121 I N 4.547 125.051 120.570 -0.111 0.000 2.353 121 I HA 0.323 4.492 4.170 -0.002 0.000 0.293 121 I C -0.398 175.538 176.117 -0.302 0.000 0.992 121 I CA -0.731 60.437 61.300 -0.219 0.000 1.268 121 I CB 0.816 38.718 38.000 -0.164 0.000 1.387 121 I HN 0.365 nan 8.210 nan 0.000 0.478 122 K N 6.582 126.673 120.400 -0.516 0.000 2.535 122 K HA 0.251 4.569 4.320 -0.002 0.000 0.253 122 K C -0.838 175.510 176.600 -0.420 0.000 0.953 122 K CA -0.541 55.364 56.287 -0.636 0.000 0.863 122 K CB 1.970 33.596 32.500 -1.457 0.000 1.111 122 K HN 0.563 nan 8.250 nan 0.000 0.431 123 Q N 2.966 122.641 119.800 -0.209 0.000 2.389 123 Q HA 0.129 4.468 4.340 -0.002 0.000 0.244 123 Q C -1.084 174.903 176.000 -0.021 0.000 1.056 123 Q CA 0.398 56.142 55.803 -0.099 0.000 0.908 123 Q CB 0.569 29.266 28.738 -0.068 0.000 1.273 123 Q HN 0.588 nan 8.270 nan 0.000 0.471 124 E N 2.651 122.886 120.200 0.059 0.000 2.401 124 E HA 0.052 4.401 4.350 -0.002 0.000 0.283 124 E C -1.900 174.793 176.600 0.154 0.000 1.053 124 E CA -0.466 56.021 56.400 0.144 0.000 0.842 124 E CB 1.398 31.255 29.700 0.261 0.000 1.222 124 E HN 0.600 nan 8.360 nan 0.000 0.429 125 E N 2.882 123.129 120.200 0.079 0.000 2.130 125 E HA 0.268 4.617 4.350 -0.002 0.000 0.284 125 E C -0.908 175.666 176.600 -0.044 0.000 1.018 125 E CA -0.530 55.879 56.400 0.014 0.000 0.817 125 E CB 1.130 30.837 29.700 0.012 0.000 1.078 125 E HN 0.218 nan 8.360 nan 0.000 0.396 126 V N 5.955 125.781 119.914 -0.148 0.000 2.470 126 V HA -0.012 4.106 4.120 -0.002 0.000 0.276 126 V C 1.133 177.129 176.094 -0.164 0.000 1.040 126 V CA 0.064 62.209 62.300 -0.260 0.000 1.008 126 V CB 0.938 32.498 31.823 -0.439 0.000 0.990 126 V HN 0.704 nan 8.190 nan 0.000 0.477 127 V N 0.232 120.071 119.914 -0.125 0.000 3.528 127 V HA 0.506 4.624 4.120 -0.002 0.000 0.294 127 V C 0.125 176.171 176.094 -0.080 0.000 1.404 127 V CA 0.257 62.516 62.300 -0.069 0.000 1.065 127 V CB 0.408 32.218 31.823 -0.022 0.000 0.904 127 V HN 0.793 nan 8.190 nan 0.000 0.435 128 D N -0.686 119.615 120.400 -0.165 0.000 2.685 128 D HA 0.486 5.124 4.640 -0.002 0.000 0.236 128 D C -1.546 174.516 176.300 -0.396 0.000 1.233 128 D CA -0.360 53.512 54.000 -0.213 0.000 0.760 128 D CB 2.108 42.872 40.800 -0.060 0.000 1.410 128 D HN 0.138 nan 8.370 nan 0.000 0.439 129 I N 2.346 122.490 120.570 -0.711 0.000 2.406 129 I HA 0.371 4.540 4.170 -0.002 0.000 0.290 129 I C -0.321 175.567 176.117 -0.381 0.000 0.999 129 I CA -0.969 59.891 61.300 -0.733 0.000 1.124 129 I CB 1.573 38.783 38.000 -1.317 0.000 1.289 129 I HN 0.289 nan 8.210 nan 0.000 0.441 130 I N 7.500 127.971 120.570 -0.165 0.000 2.352 130 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 130 I C -0.016 176.110 176.117 0.015 0.000 1.036 130 I CA -0.068 61.227 61.300 -0.009 0.000 1.336 130 I CB 1.171 39.190 38.000 0.031 0.000 1.407 130 I HN 0.146 nan 8.210 nan 0.000 0.497 131 V N 6.438 126.417 119.914 0.107 0.000 2.604 131 V HA 0.563 4.682 4.120 -0.002 0.000 0.305 131 V C -0.276 175.915 176.094 0.163 0.000 1.043 131 V CA -0.960 61.412 62.300 0.121 0.000 0.888 131 V CB 1.967 33.859 31.823 0.114 0.000 0.995 131 V HN 0.577 nan 8.190 nan 0.000 0.429 132 K N 3.799 124.272 120.400 0.121 0.000 2.559 132 K HA 0.489 4.808 4.320 -0.002 0.000 0.249 132 K C 0.052 176.712 176.600 0.102 0.000 0.958 132 K CA -0.178 56.174 56.287 0.109 0.000 0.901 132 K CB 0.233 32.782 32.500 0.081 0.000 1.124 132 K HN 0.579 nan 8.250 nan 0.000 0.437 133 N N 3.879 122.645 118.700 0.111 0.000 2.738 133 N HA -0.249 4.489 4.740 -0.002 0.000 0.249 133 N C -1.131 174.440 175.510 0.102 0.000 1.047 133 N CA 1.255 54.362 53.050 0.095 0.000 0.707 133 N CB -1.416 37.112 38.487 0.068 0.000 0.937 133 N HN 1.016 nan 8.380 nan 0.000 0.545 134 N N -2.116 116.669 118.700 0.142 0.000 2.741 134 N HA -0.294 4.445 4.740 -0.002 0.000 0.250 134 N C -0.402 175.160 175.510 0.087 0.000 1.115 134 N CA 1.029 54.156 53.050 0.128 0.000 0.724 134 N CB -0.467 38.081 38.487 0.103 0.000 1.090 134 N HN 0.625 nan 8.380 nan 0.000 0.558 135 Q N 0.746 120.596 119.800 0.083 0.000 2.337 135 Q HA 0.550 4.889 4.340 -0.002 0.000 0.270 135 Q C -0.986 175.048 176.000 0.057 0.000 1.043 135 Q CA -0.686 55.156 55.803 0.065 0.000 0.794 135 Q CB 1.877 30.654 28.738 0.065 0.000 1.281 135 Q HN 0.103 nan 8.270 nan 0.000 0.446 136 V N 4.712 124.653 119.914 0.044 0.000 2.585 136 V HA 0.133 4.252 4.120 -0.002 0.000 0.296 136 V C 0.458 176.576 176.094 0.040 0.000 1.035 136 V CA 0.587 62.901 62.300 0.025 0.000 1.084 136 V CB 1.204 33.042 31.823 0.025 0.000 0.953 136 V HN 0.797 nan 8.190 nan 0.000 0.483 137 V N 3.466 123.400 119.914 0.033 0.000 3.380 137 V HA 0.654 4.772 4.120 -0.002 0.000 0.277 137 V C 0.529 176.654 176.094 0.052 0.000 1.590 137 V CA 1.012 63.342 62.300 0.049 0.000 1.019 137 V CB 0.545 32.401 31.823 0.054 0.000 0.828 137 V HN 0.993 nan 8.190 nan 0.000 0.427 138 G N -0.703 108.115 108.800 0.029 0.000 2.548 138 G HA2 0.575 4.533 3.960 -0.002 0.000 0.301 138 G HA3 0.575 4.533 3.960 -0.002 0.000 0.301 138 G C -2.137 172.750 174.900 -0.021 0.000 1.349 138 G CA 0.030 45.156 45.100 0.043 0.000 0.792 138 G HN 0.310 nan 8.290 nan 0.000 0.481 139 V N -0.096 119.823 119.914 0.008 0.000 3.012 139 V HA 0.680 4.798 4.120 -0.002 0.000 0.307 139 V C -0.623 175.465 176.094 -0.009 0.000 1.166 139 V CA -0.841 61.401 62.300 -0.097 0.000 0.974 139 V CB 2.308 33.991 31.823 -0.233 0.000 1.040 139 V HN 0.804 nan 8.190 nan 0.000 0.428 140 R N 1.235 121.690 120.500 -0.074 0.000 2.670 140 R HA 0.768 5.107 4.340 -0.002 0.000 0.289 140 R C -0.418 175.855 176.300 -0.045 0.000 0.965 140 R CA -0.551 55.547 56.100 -0.004 0.000 0.899 140 R CB 2.372 32.667 30.300 -0.009 0.000 1.173 140 R HN 0.907 nan 8.270 nan 0.000 0.456 141 T N -1.829 112.748 114.554 0.039 0.000 2.938 141 T HA 0.142 4.490 4.350 -0.002 0.000 0.285 141 T C 0.873 175.596 174.700 0.039 0.000 1.028 141 T CA -0.954 61.166 62.100 0.034 0.000 1.005 141 T CB 1.049 70.008 68.868 0.151 0.000 1.157 141 T HN 0.660 nan 8.240 nan 0.000 0.550 142 N N 0.368 119.090 118.700 0.037 0.000 2.515 142 N HA 0.002 4.741 4.740 -0.002 0.000 0.191 142 N C 0.804 176.340 175.510 0.044 0.000 1.182 142 N CA 0.169 53.238 53.050 0.033 0.000 0.879 142 N CB -0.545 37.960 38.487 0.029 0.000 0.984 142 N HN 0.683 nan 8.380 nan 0.000 0.453 143 L N -0.685 120.577 121.223 0.065 0.000 2.700 143 L HA 0.345 4.684 4.340 -0.002 0.000 0.234 143 L C 0.982 177.887 176.870 0.057 0.000 1.156 143 L CA -0.003 54.876 54.840 0.064 0.000 0.946 143 L CB -0.219 41.891 42.059 0.086 0.000 1.216 143 L HN 0.246 nan 8.230 nan 0.000 0.493 144 G N 0.731 109.559 108.800 0.046 0.000 2.198 144 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.260 144 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.260 144 G C -0.036 174.901 174.900 0.062 0.000 1.025 144 G CA 0.292 45.410 45.100 0.031 0.000 0.769 144 G HN 0.178 nan 8.290 nan 0.000 0.507 145 V N -0.546 119.418 119.914 0.084 0.000 3.019 145 V HA 0.813 4.931 4.120 -0.002 0.000 0.317 145 V C 0.182 176.333 176.094 0.095 0.000 1.094 145 V CA -0.596 61.752 62.300 0.079 0.000 1.000 145 V CB 2.103 33.919 31.823 -0.011 0.000 1.060 145 V HN 0.420 nan 8.190 nan 0.000 0.443 146 E N 0.966 121.186 120.200 0.033 0.000 2.272 146 E HA 0.530 4.879 4.350 -0.002 0.000 0.269 146 E C -2.182 174.361 176.600 -0.096 0.000 0.877 146 E CA -0.520 55.923 56.400 0.071 0.000 0.755 146 E CB 1.983 31.815 29.700 0.221 0.000 1.192 146 E HN 0.584 nan 8.360 nan 0.000 0.422 147 Y N 1.771 122.140 120.300 0.116 0.000 2.409 147 Y HA 0.353 4.902 4.550 -0.002 0.000 0.343 147 Y C 0.069 176.050 175.900 0.136 0.000 0.973 147 Y CA -0.912 57.294 58.100 0.176 0.000 1.064 147 Y CB 1.703 40.368 38.460 0.341 0.000 1.207 147 Y HN 0.247 nan 8.280 nan 0.000 0.452 148 K N 1.670 122.220 120.400 0.252 0.000 2.249 148 K HA 0.502 4.820 4.320 -0.002 0.000 0.280 148 K C -0.219 176.510 176.600 0.214 0.000 1.033 148 K CA -0.173 56.212 56.287 0.163 0.000 0.946 148 K CB 1.228 33.776 32.500 0.080 0.000 1.005 148 K HN 0.693 nan 8.250 nan 0.000 0.469 149 T N 0.913 115.562 114.554 0.158 0.000 2.853 149 T HA 0.249 4.598 4.350 -0.002 0.000 0.311 149 T C -0.124 174.637 174.700 0.101 0.000 1.307 149 T CA -0.740 61.456 62.100 0.160 0.000 1.019 149 T CB 1.227 70.190 68.868 0.158 0.000 1.264 149 T HN 0.583 nan 8.240 nan 0.000 0.497 150 K N 0.689 121.144 120.400 0.092 0.000 2.308 150 K HA 0.596 4.915 4.320 -0.002 0.000 0.197 150 K C 0.443 177.089 176.600 0.077 0.000 1.049 150 K CA 0.064 56.396 56.287 0.074 0.000 0.991 150 K CB 0.722 33.260 32.500 0.064 0.000 0.836 150 K HN 0.585 nan 8.250 nan 0.000 0.500 151 A N 0.758 123.623 122.820 0.075 0.000 2.572 151 A HA 0.632 4.951 4.320 -0.002 0.000 0.295 151 A C -1.414 176.223 177.584 0.088 0.000 1.072 151 A CA -0.614 51.492 52.037 0.116 0.000 0.691 151 A CB 1.888 20.959 19.000 0.118 0.000 1.291 151 A HN -0.097 nan 8.150 nan 0.000 0.404 152 V N 0.914 120.911 119.914 0.139 0.000 2.709 152 V HA 0.567 4.686 4.120 -0.002 0.000 0.308 152 V C -0.862 175.340 176.094 0.180 0.000 1.062 152 V CA -0.519 61.829 62.300 0.081 0.000 0.901 152 V CB 1.978 33.793 31.823 -0.013 0.000 1.003 152 V HN 0.762 nan 8.190 nan 0.000 0.425 153 V N 5.181 125.158 119.914 0.105 0.000 2.350 153 V HA 0.418 4.537 4.120 -0.002 0.000 0.285 153 V C -0.231 175.919 176.094 0.094 0.000 1.014 153 V CA -0.631 61.763 62.300 0.157 0.000 0.831 153 V CB 1.781 33.645 31.823 0.068 0.000 1.000 153 V HN 0.604 nan 8.190 nan 0.000 0.433 154 V N 4.550 124.557 119.914 0.155 0.000 2.406 154 V HA 0.480 4.599 4.120 -0.002 0.000 0.272 154 V C 0.775 176.866 176.094 -0.005 0.000 1.043 154 V CA 0.025 62.309 62.300 -0.026 0.000 0.915 154 V CB 1.393 33.123 31.823 -0.156 0.000 0.988 154 V HN 1.027 nan 8.190 nan 0.000 0.466 155 T N -1.347 113.153 114.554 -0.089 0.000 3.866 155 T HA 0.054 4.403 4.350 -0.002 0.000 0.241 155 T C 0.969 175.619 174.700 -0.084 0.000 1.017 155 T CA 0.206 62.300 62.100 -0.009 0.000 1.300 155 T CB 0.068 68.952 68.868 0.028 0.000 0.968 155 T HN 0.717 nan 8.240 nan 0.000 0.595 156 T N -1.395 113.027 114.554 -0.219 0.000 3.155 156 T HA 0.331 4.680 4.350 -0.002 0.000 0.264 156 T C 1.926 176.649 174.700 0.038 0.000 1.160 156 T CA 0.741 62.737 62.100 -0.172 0.000 1.075 156 T CB -0.868 67.825 68.868 -0.293 0.000 0.921 156 T HN 1.294 nan 8.240 nan 0.000 0.533 157 G N 2.043 110.901 108.800 0.096 0.000 2.660 157 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.321 157 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.321 157 G C 0.966 175.846 174.900 -0.033 0.000 1.246 157 G CA 1.618 46.787 45.100 0.116 0.000 1.000 157 G HN 1.223 nan 8.290 nan 0.000 0.550 158 T N -2.230 112.285 114.554 -0.064 0.000 3.206 158 T HA 0.568 4.916 4.350 -0.002 0.000 0.253 158 T C 1.552 176.209 174.700 -0.072 0.000 1.042 158 T CA 1.023 62.857 62.100 -0.444 0.000 0.931 158 T CB -0.048 68.577 68.868 -0.406 0.000 1.029 158 T HN 0.337 nan 8.240 nan 0.000 0.564 159 F N 0.587 120.531 119.950 -0.010 0.000 2.317 159 F HA 0.420 4.946 4.527 -0.003 0.000 0.290 159 F C 1.023 176.872 175.800 0.081 0.000 1.075 159 F CA -0.873 57.153 58.000 0.043 0.000 1.380 159 F CB -0.291 38.711 39.000 0.005 0.000 1.093 159 F HN 0.167 nan 8.300 nan 0.000 0.524 160 L N 2.568 123.954 121.223 0.272 0.000 2.698 160 L HA -0.012 4.326 4.340 -0.002 0.000 0.272 160 L C 0.485 177.478 176.870 0.204 0.000 1.154 160 L CA 0.029 54.988 54.840 0.197 0.000 0.964 160 L CB -1.050 41.104 42.059 0.158 0.000 1.272 160 L HN 0.293 nan 8.230 nan 0.000 0.483 161 N N 2.719 121.513 118.700 0.156 0.000 2.721 161 N HA -0.173 4.565 4.740 -0.002 0.000 0.249 161 N C 0.478 176.071 175.510 0.138 0.000 1.072 161 N CA 1.038 54.165 53.050 0.129 0.000 0.710 161 N CB -1.088 37.471 38.487 0.120 0.000 0.993 161 N HN 0.852 nan 8.380 nan 0.000 0.547 162 G N -0.233 108.651 108.800 0.139 0.000 2.398 162 G HA2 0.393 4.351 3.960 -0.002 0.000 0.246 162 G HA3 0.393 4.351 3.960 -0.002 0.000 0.246 162 G C 0.146 175.092 174.900 0.077 0.000 1.289 162 G CA -0.104 45.076 45.100 0.133 0.000 0.869 162 G HN 0.126 nan 8.290 nan 0.000 0.543 163 V N 4.090 124.072 119.914 0.112 0.000 2.483 163 V HA 0.295 4.414 4.120 -0.002 0.000 0.297 163 V C 0.093 176.201 176.094 0.024 0.000 1.027 163 V CA -0.595 61.702 62.300 -0.006 0.000 0.855 163 V CB 1.601 33.380 31.823 -0.073 0.000 0.995 163 V HN 0.658 nan 8.190 nan 0.000 0.424 164 I N 5.086 125.619 120.570 -0.061 0.000 2.395 164 I HA 0.342 4.511 4.170 -0.002 0.000 0.289 164 I C -0.872 175.204 176.117 -0.067 0.000 1.023 164 I CA -0.087 61.238 61.300 0.043 0.000 1.350 164 I CB 0.667 38.614 38.000 -0.089 0.000 1.409 164 I HN 0.496 nan 8.210 nan 0.000 0.507 165 Y N 6.763 127.141 120.300 0.131 0.000 2.341 165 Y HA 0.644 5.193 4.550 -0.003 0.000 0.338 165 Y C -0.132 175.822 175.900 0.090 0.000 0.965 165 Y CA -0.595 57.556 58.100 0.085 0.000 1.108 165 Y CB 1.404 39.907 38.460 0.072 0.000 1.180 165 Y HN 0.306 nan 8.280 nan 0.000 0.458 166 I N 3.382 124.048 120.570 0.160 0.000 2.563 166 I HA 0.459 4.627 4.170 -0.002 0.000 0.285 166 I C 0.518 176.661 176.117 0.044 0.000 1.123 166 I CA -0.545 60.811 61.300 0.094 0.000 1.059 166 I CB 1.561 39.585 38.000 0.041 0.000 1.229 166 I HN 0.853 nan 8.210 nan 0.000 0.442 167 G N 5.759 114.575 108.800 0.026 0.000 2.611 167 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.301 167 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.301 167 G C 0.321 175.243 174.900 0.037 0.000 1.233 167 G CA 0.974 46.070 45.100 -0.006 0.000 0.993 167 G HN 0.901 nan 8.290 nan 0.000 0.553 168 D N 0.581 120.995 120.400 0.022 0.000 2.339 168 D HA 0.243 4.882 4.640 -0.002 0.000 0.217 168 D C 0.673 176.987 176.300 0.024 0.000 1.050 168 D CA 0.273 54.301 54.000 0.047 0.000 0.856 168 D CB 0.260 41.083 40.800 0.038 0.000 0.922 168 D HN 0.342 nan 8.370 nan 0.000 0.518 169 K N 0.763 121.163 120.400 -0.000 0.000 2.249 169 K HA 0.370 4.688 4.320 -0.002 0.000 0.280 169 K C -0.191 176.354 176.600 -0.092 0.000 1.033 169 K CA -0.077 56.186 56.287 -0.039 0.000 0.946 169 K CB 1.417 33.891 32.500 -0.044 0.000 1.005 169 K HN 0.210 nan 8.250 nan 0.000 0.469 170 M N 4.213 123.724 119.600 -0.148 0.000 2.190 170 M HA 0.444 4.922 4.480 -0.002 0.000 0.312 170 M C -0.599 175.579 176.300 -0.202 0.000 0.990 170 M CA -0.461 54.662 55.300 -0.294 0.000 0.927 170 M CB 1.241 33.638 32.600 -0.339 0.000 1.571 170 M HN 0.340 nan 8.290 nan 0.000 0.427 171 I N 4.608 125.055 120.570 -0.204 0.000 2.466 171 I HA 0.436 4.605 4.170 -0.002 0.000 0.289 171 I C -2.332 173.712 176.117 -0.122 0.000 1.026 171 I CA -2.125 59.093 61.300 -0.136 0.000 1.078 171 I CB 2.106 40.032 38.000 -0.122 0.000 1.249 171 I HN 0.314 nan 8.210 nan 0.000 0.429 172 P HA 0.266 nan 4.420 nan 0.000 0.266 172 P C -0.086 177.181 177.300 -0.056 0.000 1.195 172 P CA 0.145 63.212 63.100 -0.054 0.000 0.768 172 P CB 0.674 32.357 31.700 -0.029 0.000 0.838 173 G N 0.917 109.686 108.800 -0.051 0.000 2.358 173 G HA2 0.361 4.320 3.960 -0.002 0.000 0.303 173 G HA3 0.361 4.320 3.960 -0.002 0.000 0.303 173 G C 0.392 175.187 174.900 -0.176 0.000 1.537 173 G CA -0.166 44.881 45.100 -0.089 0.000 0.928 173 G HN 0.515 nan 8.290 nan 0.000 0.656 174 G N -0.878 107.666 108.800 -0.427 0.000 2.662 174 G HA2 0.449 4.407 3.960 -0.002 0.000 0.212 174 G HA3 0.449 4.407 3.960 -0.002 0.000 0.212 174 G C 0.702 175.111 174.900 -0.817 0.000 1.141 174 G CA 0.525 45.022 45.100 -1.006 0.000 0.797 174 G HN 0.651 nan 8.290 nan 0.000 0.531 175 R N -1.571 118.644 120.500 -0.474 0.000 2.716 175 R HA 0.308 4.647 4.340 -0.002 0.000 0.271 175 R C -1.772 174.436 176.300 -0.153 0.000 1.028 175 R CA -1.027 54.987 56.100 -0.143 0.000 0.883 175 R CB 1.197 31.465 30.300 -0.053 0.000 1.250 175 R HN 0.072 nan 8.270 nan 0.000 0.465 176 L N 1.645 122.724 121.223 -0.239 0.000 2.584 176 L HA 0.175 4.514 4.340 -0.002 0.000 0.272 176 L C 1.097 177.870 176.870 -0.162 0.000 1.195 176 L CA 2.212 56.796 54.840 -0.426 0.000 0.920 176 L CB 0.354 41.999 42.059 -0.690 0.000 1.173 176 L HN 0.950 nan 8.230 nan 0.000 0.489 177 G N 2.780 111.499 108.800 -0.135 0.000 2.179 177 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.260 177 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.260 177 G C 0.235 175.126 174.900 -0.015 0.000 0.977 177 G CA 0.394 45.460 45.100 -0.057 0.000 0.641 177 G HN 0.606 nan 8.290 nan 0.000 0.533 178 E N 0.566 120.754 120.200 -0.019 0.000 2.336 178 E HA 0.524 4.873 4.350 -0.002 0.000 0.267 178 E C -2.393 174.229 176.600 0.038 0.000 0.906 178 E CA -2.006 54.423 56.400 0.048 0.000 0.781 178 E CB 2.696 32.471 29.700 0.126 0.000 1.261 178 E HN 0.171 nan 8.360 nan 0.000 0.436 179 P HA 0.151 nan 4.420 nan 0.000 0.277 179 P C -0.988 176.419 177.300 0.179 0.000 1.271 179 P CA -0.307 62.858 63.100 0.108 0.000 0.795 179 P CB 1.029 32.796 31.700 0.112 0.000 1.101 180 R N -0.904 119.684 120.500 0.147 0.000 2.919 180 R HA 0.699 5.037 4.340 -0.002 0.000 0.260 180 R C -0.463 175.955 176.300 0.197 0.000 1.067 180 R CA -0.804 55.416 56.100 0.201 0.000 1.003 180 R CB 0.924 31.275 30.300 0.085 0.000 1.192 180 R HN 0.495 nan 8.270 nan 0.000 0.488 181 S N -0.689 115.136 115.700 0.208 0.000 2.651 181 S HA 0.376 4.844 4.470 -0.002 0.000 0.291 181 S C -0.138 174.522 174.600 0.101 0.000 1.141 181 S CA -0.786 57.487 58.200 0.121 0.000 1.027 181 S CB 2.105 65.356 63.200 0.084 0.000 1.043 181 S HN 0.859 nan 8.310 nan 0.000 0.530 182 E N 1.027 121.271 120.200 0.073 0.000 3.454 182 E HA 0.192 4.540 4.350 -0.002 0.000 0.208 182 E C 2.029 178.674 176.600 0.074 0.000 1.153 182 E CA 0.244 56.690 56.400 0.075 0.000 1.553 182 E CB -0.824 28.914 29.700 0.064 0.000 1.423 182 E HN 0.710 nan 8.360 nan 0.000 0.662 183 G N 2.511 111.345 108.800 0.056 0.000 2.556 183 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.220 183 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.220 183 G C 1.539 176.486 174.900 0.078 0.000 1.156 183 G CA 1.216 46.350 45.100 0.057 0.000 0.766 183 G HN 0.106 nan 8.290 nan 0.000 0.583 184 L N 1.991 123.249 121.223 0.059 0.000 2.189 184 L HA -0.149 4.190 4.340 -0.002 0.000 0.214 184 L C 3.141 180.153 176.870 0.237 0.000 1.097 184 L CA 2.396 57.288 54.840 0.086 0.000 0.764 184 L CB -0.569 41.499 42.059 0.015 0.000 0.900 184 L HN 0.414 nan 8.230 nan 0.000 0.436 185 S N -2.175 113.661 115.700 0.226 0.000 2.419 185 S HA -0.194 4.274 4.470 -0.002 0.000 0.233 185 S C 1.719 176.470 174.600 0.251 0.000 1.016 185 S CA 1.196 59.567 58.200 0.284 0.000 0.974 185 S CB -0.657 62.658 63.200 0.193 0.000 0.786 185 S HN 0.532 nan 8.310 nan 0.000 0.492 186 D N 0.629 121.142 120.400 0.187 0.000 2.219 186 D HA -0.016 4.623 4.640 -0.002 0.000 0.205 186 D C 1.481 177.885 176.300 0.174 0.000 0.970 186 D CA 0.840 54.931 54.000 0.153 0.000 0.851 186 D CB -0.288 40.582 40.800 0.116 0.000 0.943 186 D HN 0.549 nan 8.370 nan 0.000 0.488 187 F N 0.848 120.825 119.950 0.045 0.000 2.146 187 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 187 F C 1.935 177.765 175.800 0.050 0.000 1.096 187 F CA 1.234 59.232 58.000 -0.003 0.000 1.275 187 F CB -0.469 38.388 39.000 -0.237 0.000 1.008 187 F HN -0.130 nan 8.300 nan 0.000 0.480 188 Y N 0.746 121.031 120.300 -0.025 0.000 2.242 188 Y HA -0.050 4.499 4.550 -0.003 0.000 0.291 188 Y C 2.586 178.562 175.900 0.127 0.000 1.137 188 Y CA 1.543 59.618 58.100 -0.042 0.000 1.181 188 Y CB -0.614 37.876 38.460 0.051 0.000 0.989 188 Y HN -0.013 nan 8.280 nan 0.000 0.527 189 R N -0.344 120.288 120.500 0.219 0.000 2.075 189 R HA -0.125 4.213 4.340 -0.002 0.000 0.232 189 R C 2.299 178.644 176.300 0.075 0.000 1.126 189 R CA 1.213 57.399 56.100 0.144 0.000 0.963 189 R CB -0.363 30.000 30.300 0.105 0.000 0.858 189 R HN 0.211 nan 8.270 nan 0.000 0.435 190 R N 0.022 120.547 120.500 0.042 0.000 2.170 190 R HA -0.129 4.210 4.340 -0.002 0.000 0.242 190 R C 0.775 176.956 176.300 -0.197 0.000 1.145 190 R CA 1.407 57.474 56.100 -0.055 0.000 0.984 190 R CB -0.008 30.289 30.300 -0.005 0.000 0.869 190 R HN 0.121 nan 8.270 nan 0.000 0.455 191 F N 0.016 119.873 119.950 -0.155 0.000 2.641 191 F HA 0.172 4.699 4.527 -0.001 0.000 0.302 191 F C -0.001 175.702 175.800 -0.162 0.000 1.098 191 F CA -0.235 57.676 58.000 -0.147 0.000 1.318 191 F CB 0.476 39.384 39.000 -0.153 0.000 1.035 191 F HN -0.006 nan 8.300 nan 0.000 0.551 192 D N -0.073 120.346 120.400 0.033 0.000 2.746 192 D HA -0.250 4.389 4.640 -0.002 0.000 0.236 192 D C -0.472 175.803 176.300 -0.042 0.000 1.129 192 D CA 0.526 54.511 54.000 -0.024 0.000 0.691 192 D CB -1.364 39.373 40.800 -0.105 0.000 1.077 192 D HN 0.087 nan 8.370 nan 0.000 0.432 193 F N -0.095 119.895 119.950 0.067 0.000 2.384 193 F HA 0.438 4.964 4.527 -0.002 0.000 0.338 193 F C -1.360 174.446 175.800 0.010 0.000 1.103 193 F CA -1.804 56.238 58.000 0.069 0.000 1.157 193 F CB 0.794 39.922 39.000 0.214 0.000 1.167 193 F HN -0.160 nan 8.300 nan 0.000 0.529 194 P HA 0.335 nan 4.420 nan 0.000 0.275 194 P C -1.117 176.185 177.300 0.003 0.000 1.228 194 P CA -0.188 62.930 63.100 0.030 0.000 0.786 194 P CB 0.733 32.414 31.700 -0.031 0.000 0.927 195 L N 3.264 124.469 121.223 -0.030 0.000 2.436 195 L HA 0.616 4.955 4.340 -0.002 0.000 0.268 195 L C -0.038 176.764 176.870 -0.113 0.000 0.974 195 L CA -0.749 54.043 54.840 -0.079 0.000 0.826 195 L CB 1.554 43.608 42.059 -0.007 0.000 1.291 195 L HN 0.361 nan 8.230 nan 0.000 0.406 196 I N -0.587 119.860 120.570 -0.204 0.000 3.074 196 I HA 0.664 4.832 4.170 -0.002 0.000 0.310 196 I C -1.168 174.768 176.117 -0.302 0.000 1.153 196 I CA -1.075 60.087 61.300 -0.231 0.000 0.993 196 I CB 2.552 40.374 38.000 -0.297 0.000 1.237 196 I HN 0.553 nan 8.210 nan 0.000 0.443 197 R N 2.302 122.661 120.500 -0.235 0.000 2.494 197 R HA 0.630 4.968 4.340 -0.002 0.000 0.305 197 R C -1.669 174.548 176.300 -0.138 0.000 0.959 197 R CA -0.580 55.379 56.100 -0.234 0.000 0.864 197 R CB 2.022 32.266 30.300 -0.095 0.000 1.159 197 R HN 0.386 nan 8.270 nan 0.000 0.446 198 F N 1.414 121.061 119.950 -0.505 0.000 2.507 198 F HA 0.500 5.026 4.527 -0.002 0.000 0.327 198 F C 0.221 175.724 175.800 -0.496 0.000 1.068 198 F CA -1.283 56.441 58.000 -0.460 0.000 0.965 198 F CB 1.752 40.505 39.000 -0.411 0.000 1.192 198 F HN 0.216 nan 8.300 nan 0.000 0.476 199 K N 1.326 121.710 120.400 -0.027 0.000 2.507 199 K HA 0.571 4.890 4.320 -0.002 0.000 0.252 199 K C -1.284 175.338 176.600 0.036 0.000 0.943 199 K CA -0.374 55.913 56.287 0.002 0.000 0.808 199 K CB 1.596 34.041 32.500 -0.092 0.000 1.142 199 K HN 0.815 nan 8.250 nan 0.000 0.426 200 T N -0.161 114.472 114.554 0.131 0.000 2.906 200 T HA 0.749 5.097 4.350 -0.002 0.000 0.295 200 T C 0.054 174.763 174.700 0.016 0.000 1.061 200 T CA -0.908 61.235 62.100 0.072 0.000 1.000 200 T CB 1.840 70.783 68.868 0.125 0.000 1.103 200 T HN 0.528 nan 8.240 nan 0.000 0.486 201 G N -0.426 108.348 108.800 -0.043 0.000 2.568 201 G HA2 0.691 4.649 3.960 -0.002 0.000 0.313 201 G HA3 0.691 4.649 3.960 -0.002 0.000 0.313 201 G C -1.118 173.697 174.900 -0.141 0.000 1.227 201 G CA -0.814 44.216 45.100 -0.116 0.000 0.979 201 G HN 0.920 nan 8.290 nan 0.000 0.486 202 T N 0.065 114.479 114.554 -0.235 0.000 2.900 202 T HA 0.700 5.049 4.350 -0.002 0.000 0.303 202 T C -2.739 171.874 174.700 -0.144 0.000 1.142 202 T CA -1.223 60.778 62.100 -0.166 0.000 1.007 202 T CB 2.173 70.915 68.868 -0.210 0.000 1.156 202 T HN 0.260 nan 8.240 nan 0.000 0.490 203 P HA 0.468 nan 4.420 nan 0.000 0.277 203 P C -1.017 176.240 177.300 -0.072 0.000 1.276 203 P CA -0.432 62.588 63.100 -0.133 0.000 0.788 203 P CB 0.290 31.761 31.700 -0.382 0.000 1.114 204 A N 0.589 123.402 122.820 -0.012 0.000 2.259 204 A HA 0.536 4.855 4.320 -0.002 0.000 0.278 204 A C -0.027 177.471 177.584 -0.143 0.000 1.107 204 A CA 0.048 52.038 52.037 -0.078 0.000 0.828 204 A CB -0.042 18.810 19.000 -0.247 0.000 1.111 204 A HN 0.348 nan 8.150 nan 0.000 0.498 205 R N -0.339 120.116 120.500 -0.074 0.000 2.343 205 R HA 0.594 4.932 4.340 -0.002 0.000 0.320 205 R C -0.998 175.262 176.300 -0.067 0.000 0.956 205 R CA -0.233 55.852 56.100 -0.025 0.000 0.836 205 R CB 0.707 31.040 30.300 0.056 0.000 1.151 205 R HN 0.619 nan 8.270 nan 0.000 0.450 206 L N 1.129 122.312 121.223 -0.068 0.000 2.344 206 L HA 0.459 4.798 4.340 -0.002 0.000 0.272 206 L C 0.201 177.067 176.870 -0.008 0.000 1.035 206 L CA -1.022 53.774 54.840 -0.074 0.000 0.807 206 L CB 1.377 43.368 42.059 -0.113 0.000 1.237 206 L HN 0.425 nan 8.230 nan 0.000 0.442 207 D N 1.832 122.223 120.400 -0.015 0.000 2.336 207 D HA 0.009 4.647 4.640 -0.002 0.000 0.249 207 D C 0.802 177.118 176.300 0.026 0.000 1.213 207 D CA 0.051 54.055 54.000 0.008 0.000 0.870 207 D CB 1.288 42.084 40.800 -0.007 0.000 1.076 207 D HN 0.508 nan 8.370 nan 0.000 0.483 208 K N 3.358 123.797 120.400 0.066 0.000 2.160 208 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 208 K C 1.345 178.016 176.600 0.118 0.000 1.047 208 K CA 1.203 57.566 56.287 0.127 0.000 0.930 208 K CB 0.249 32.807 32.500 0.097 0.000 0.720 208 K HN 0.262 nan 8.250 nan 0.000 0.450 209 R N -0.387 120.144 120.500 0.051 0.000 2.280 209 R HA -0.020 4.319 4.340 -0.002 0.000 0.207 209 R C 1.599 177.906 176.300 0.012 0.000 1.043 209 R CA 1.377 57.496 56.100 0.032 0.000 1.006 209 R CB -0.056 30.250 30.300 0.011 0.000 0.885 209 R HN 0.309 nan 8.270 nan 0.000 0.467 210 T N -2.574 111.975 114.554 -0.007 0.000 3.145 210 T HA 0.364 4.713 4.350 -0.002 0.000 0.255 210 T C 0.432 175.081 174.700 -0.085 0.000 1.039 210 T CA -0.283 61.792 62.100 -0.042 0.000 0.928 210 T CB -0.036 68.802 68.868 -0.050 0.000 1.029 210 T HN -0.046 nan 8.240 nan 0.000 0.554 211 I N 1.599 122.103 120.570 -0.109 0.000 2.404 211 I HA 0.374 4.542 4.170 -0.002 0.000 0.293 211 I C -0.608 175.298 176.117 -0.351 0.000 0.992 211 I CA -0.969 60.137 61.300 -0.323 0.000 1.149 211 I CB 1.765 39.382 38.000 -0.639 0.000 1.315 211 I HN 0.042 nan 8.210 nan 0.000 0.446 212 D N 5.828 126.016 120.400 -0.352 0.000 2.380 212 D HA 0.195 4.833 4.640 -0.002 0.000 0.230 212 D C 0.246 176.352 176.300 -0.322 0.000 1.154 212 D CA -0.091 53.781 54.000 -0.214 0.000 0.859 212 D CB 0.690 41.415 40.800 -0.125 0.000 1.045 212 D HN 0.290 nan 8.370 nan 0.000 0.495 213 F N 1.194 121.015 119.950 -0.216 0.000 2.754 213 F HA -0.064 4.462 4.527 -0.002 0.000 0.297 213 F C 2.652 178.377 175.800 -0.125 0.000 1.122 213 F CA 0.030 57.858 58.000 -0.286 0.000 1.400 213 F CB -0.190 38.411 39.000 -0.664 0.000 1.117 213 F HN 0.344 nan 8.300 nan 0.000 0.587 214 S N 1.077 116.827 115.700 0.084 0.000 2.381 214 S HA -0.328 4.141 4.470 -0.002 0.000 0.230 214 S C 2.026 176.674 174.600 0.080 0.000 1.052 214 S CA 1.487 59.731 58.200 0.075 0.000 1.068 214 S CB -0.829 62.395 63.200 0.040 0.000 0.918 214 S HN 0.283 nan 8.310 nan 0.000 0.448 215 A N 0.575 123.430 122.820 0.058 0.000 2.308 215 A HA 0.570 4.889 4.320 -0.002 0.000 0.217 215 A C 0.746 178.385 177.584 0.091 0.000 1.216 215 A CA -0.431 51.643 52.037 0.063 0.000 0.864 215 A CB -0.202 18.820 19.000 0.036 0.000 0.902 215 A HN 0.526 nan 8.150 nan 0.000 0.499 216 L N 0.518 121.817 121.223 0.127 0.000 2.395 216 L HA 0.252 4.591 4.340 -0.002 0.000 0.269 216 L C 0.643 177.653 176.870 0.232 0.000 1.133 216 L CA -0.439 54.505 54.840 0.173 0.000 0.812 216 L CB 0.942 43.123 42.059 0.205 0.000 1.125 216 L HN 0.389 nan 8.230 nan 0.000 0.452 217 E N 1.589 121.885 120.200 0.159 0.000 2.316 217 E HA 0.197 4.545 4.350 -0.002 0.000 0.275 217 E C -1.054 175.594 176.600 0.080 0.000 1.029 217 E CA -0.616 55.849 56.400 0.107 0.000 0.871 217 E CB 1.295 31.027 29.700 0.054 0.000 1.022 217 E HN 0.289 nan 8.360 nan 0.000 0.418 218 V N 3.258 123.192 119.914 0.032 0.000 2.583 218 V HA 0.357 4.476 4.120 -0.002 0.000 0.287 218 V C 0.191 176.184 176.094 -0.168 0.000 1.051 218 V CA -0.044 62.161 62.300 -0.157 0.000 1.010 218 V CB 1.134 32.888 31.823 -0.114 0.000 0.988 218 V HN 0.767 nan 8.190 nan 0.000 0.478 219 A N 7.936 130.598 122.820 -0.264 0.000 2.536 219 A HA 0.738 5.056 4.320 -0.002 0.000 0.329 219 A C -2.340 175.160 177.584 -0.139 0.000 1.321 219 A CA -1.412 50.561 52.037 -0.106 0.000 0.804 219 A CB 0.620 19.638 19.000 0.030 0.000 1.126 219 A HN 0.632 nan 8.150 nan 0.000 0.480 220 P HA 0.490 nan 4.420 nan 0.000 0.297 220 P C 0.493 177.783 177.300 -0.016 0.000 1.307 220 P CA -0.080 62.971 63.100 -0.082 0.000 0.773 220 P CB 1.248 32.912 31.700 -0.059 0.000 1.265 221 G N -0.560 108.246 108.800 0.009 0.000 2.537 221 G HA2 0.310 4.268 3.960 -0.002 0.000 0.297 221 G HA3 0.310 4.268 3.960 -0.002 0.000 0.297 221 G C -0.764 174.190 174.900 0.091 0.000 1.310 221 G CA -0.401 44.739 45.100 0.067 0.000 1.027 221 G HN 0.385 nan 8.290 nan 0.000 0.505 222 D N -0.740 119.746 120.400 0.144 0.000 2.229 222 D HA 0.455 5.093 4.640 -0.002 0.000 0.249 222 D C -1.049 175.346 176.300 0.159 0.000 1.027 222 D CA 0.075 54.164 54.000 0.148 0.000 0.923 222 D CB 2.173 43.092 40.800 0.198 0.000 1.174 222 D HN 0.280 nan 8.370 nan 0.000 0.443 223 D N 0.825 121.294 120.400 0.117 0.000 2.575 223 D HA 0.283 4.922 4.640 -0.002 0.000 0.250 223 D C -2.443 173.893 176.300 0.059 0.000 1.279 223 D CA -1.464 52.594 54.000 0.098 0.000 0.925 223 D CB 1.304 42.140 40.800 0.060 0.000 1.261 223 D HN 0.009 nan 8.370 nan 0.000 0.567 224 P HA 0.330 nan 4.420 nan 0.000 0.275 224 P C -2.742 174.753 177.300 0.324 0.000 1.228 224 P CA -1.302 61.896 63.100 0.163 0.000 0.786 224 P CB 0.756 32.535 31.700 0.131 0.000 0.927 225 P HA 0.269 nan 4.420 nan 0.000 0.282 225 P C -2.591 174.927 177.300 0.363 0.000 1.249 225 P CA -2.074 61.257 63.100 0.386 0.000 0.806 225 P CB 0.455 32.361 31.700 0.344 0.000 0.984 226 P HA 0.257 nan 4.420 nan 0.000 0.281 226 P C -0.626 176.373 177.300 -0.500 0.000 1.249 226 P CA -0.225 62.565 63.100 -0.518 0.000 0.810 226 P CB 1.261 32.498 31.700 -0.770 0.000 1.008 227 K N 0.907 120.837 120.400 -0.782 0.000 2.185 227 K HA 0.416 4.735 4.320 -0.002 0.000 0.240 227 K C 0.357 176.700 176.600 -0.429 0.000 0.983 227 K CA -0.529 55.286 56.287 -0.787 0.000 0.873 227 K CB 0.933 32.766 32.500 -1.112 0.000 1.118 227 K HN 0.242 nan 8.250 nan 0.000 0.441 228 F N -0.065 119.810 119.950 -0.126 0.000 2.582 228 F HA 0.093 4.619 4.527 -0.002 0.000 0.290 228 F C 1.305 177.128 175.800 0.038 0.000 1.115 228 F CA 0.164 58.143 58.000 -0.035 0.000 1.445 228 F CB 0.777 39.814 39.000 0.063 0.000 1.126 228 F HN 0.341 nan 8.300 nan 0.000 0.574 229 S N -0.809 115.000 115.700 0.182 0.000 2.525 229 S HA 0.218 4.686 4.470 -0.002 0.000 0.290 229 S C 0.387 174.955 174.600 -0.053 0.000 1.152 229 S CA -0.554 57.727 58.200 0.136 0.000 1.072 229 S CB 0.656 63.950 63.200 0.156 0.000 1.027 229 S HN 0.184 nan 8.310 nan 0.000 0.500 230 F N 3.155 122.802 119.950 -0.506 0.000 2.615 230 F HA 0.295 4.821 4.527 -0.002 0.000 0.297 230 F C 0.701 175.954 175.800 -0.913 0.000 1.124 230 F CA 0.161 57.531 58.000 -1.050 0.000 1.451 230 F CB 0.077 38.199 39.000 -1.462 0.000 1.103 230 F HN 0.716 nan 8.300 nan 0.000 0.569 231 W N 0.229 121.490 121.300 -0.065 0.000 3.114 231 W HA 0.168 4.826 4.660 -0.002 0.000 0.279 231 W C 1.190 177.654 176.519 -0.091 0.000 1.277 231 W CA 0.452 57.742 57.345 -0.090 0.000 1.630 231 W CB -0.878 28.593 29.460 0.019 0.000 1.087 231 W HN -0.205 nan 8.180 nan 0.000 0.637 232 T N -1.158 113.438 114.554 0.069 0.000 2.816 232 T HA 0.248 4.597 4.350 -0.002 0.000 0.282 232 T C -0.101 174.582 174.700 -0.028 0.000 0.993 232 T CA -0.731 61.402 62.100 0.056 0.000 0.994 232 T CB 1.486 70.397 68.868 0.072 0.000 1.025 232 T HN -0.241 nan 8.240 nan 0.000 0.529 233 E N 2.051 122.268 120.200 0.028 0.000 2.299 233 E HA 0.295 4.643 4.350 -0.002 0.000 0.272 233 E C -2.413 174.196 176.600 0.015 0.000 1.043 233 E CA -1.902 54.507 56.400 0.014 0.000 0.895 233 E CB 0.137 29.870 29.700 0.056 0.000 1.011 233 E HN 0.403 nan 8.360 nan 0.000 0.432 234 P HA 0.050 nan 4.420 nan 0.000 0.276 234 P C -0.897 176.270 177.300 -0.222 0.000 1.253 234 P CA -0.313 62.720 63.100 -0.111 0.000 0.766 234 P CB 0.785 32.423 31.700 -0.102 0.000 0.845 235 V N 3.451 123.247 119.914 -0.197 0.000 2.740 235 V HA 0.275 4.394 4.120 -0.002 0.000 0.303 235 V C 1.583 177.369 176.094 -0.513 0.000 1.054 235 V CA 1.283 63.402 62.300 -0.302 0.000 1.106 235 V CB -0.097 31.652 31.823 -0.123 0.000 0.957 235 V HN 0.993 nan 8.190 nan 0.000 0.486 236 G N 3.184 111.318 108.800 -1.109 0.000 2.176 236 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.252 236 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.252 236 G C 0.098 174.351 174.900 -1.078 0.000 1.024 236 G CA 0.471 44.596 45.100 -1.624 0.000 0.755 236 G HN 1.229 nan 8.290 nan 0.000 0.507 237 S N -1.883 113.217 115.700 -1.000 0.000 2.556 237 S HA 0.702 5.171 4.470 -0.002 0.000 0.271 237 S C -0.206 174.095 174.600 -0.499 0.000 1.135 237 S CA -0.575 57.352 58.200 -0.455 0.000 0.858 237 S CB 1.062 64.123 63.200 -0.232 0.000 1.114 237 S HN 0.482 nan 8.310 nan 0.000 0.468 238 Y N 0.826 121.006 120.300 -0.199 0.000 2.636 238 Y HA 0.460 5.009 4.550 -0.002 0.000 0.260 238 Y C -0.713 174.657 175.900 -0.883 0.000 1.177 238 Y CA -0.959 56.837 58.100 -0.507 0.000 1.209 238 Y CB 0.332 38.501 38.460 -0.485 0.000 1.166 238 Y HN 0.513 nan 8.280 nan 0.000 0.531 239 W N -0.686 120.535 121.300 -0.131 0.000 2.785 239 W HA 0.534 5.193 4.660 -0.002 0.000 0.333 239 W C -0.766 175.631 176.519 -0.203 0.000 1.062 239 W CA -1.108 56.148 57.345 -0.149 0.000 1.233 239 W CB 0.883 30.317 29.460 -0.043 0.000 1.413 239 W HN -0.268 nan 8.180 nan 0.000 0.489 240 F N 2.889 122.893 119.950 0.090 0.000 2.375 240 F HA 0.430 4.956 4.527 -0.002 0.000 0.313 240 F C -1.416 174.414 175.800 0.051 0.000 1.176 240 F CA -2.157 55.838 58.000 -0.009 0.000 1.142 240 F CB -0.253 38.677 39.000 -0.116 0.000 1.275 240 F HN -0.036 nan 8.300 nan 0.000 0.544 241 P HA 0.081 nan 4.420 nan 0.000 0.272 241 P C -1.033 176.335 177.300 0.114 0.000 1.223 241 P CA -0.544 62.635 63.100 0.131 0.000 0.784 241 P CB 0.487 32.238 31.700 0.086 0.000 0.923 242 K N 1.183 121.625 120.400 0.071 0.000 2.382 242 K HA 0.306 4.625 4.320 -0.002 0.000 0.275 242 K C 1.033 177.655 176.600 0.038 0.000 1.009 242 K CA 0.808 57.127 56.287 0.053 0.000 0.970 242 K CB -0.505 32.007 32.500 0.021 0.000 0.934 242 K HN 0.731 nan 8.250 nan 0.000 0.479 243 G N 2.479 111.300 108.800 0.035 0.000 2.175 243 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.244 243 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.244 243 G C -0.040 174.864 174.900 0.006 0.000 0.982 243 G CA 0.332 45.444 45.100 0.019 0.000 0.641 243 G HN 0.665 nan 8.290 nan 0.000 0.527 244 K N 0.869 121.267 120.400 -0.003 0.000 2.489 244 K HA 0.271 4.590 4.320 -0.002 0.000 0.278 244 K C 0.441 177.022 176.600 -0.031 0.000 1.000 244 K CA -0.079 56.173 56.287 -0.058 0.000 1.012 244 K CB 0.260 32.659 32.500 -0.168 0.000 0.903 244 K HN 0.175 nan 8.250 nan 0.000 0.485 245 E N 3.095 123.273 120.200 -0.037 0.000 2.417 245 E HA -0.037 4.312 4.350 -0.002 0.000 0.261 245 E C -0.940 175.665 176.600 0.008 0.000 1.000 245 E CA 0.810 57.203 56.400 -0.010 0.000 0.919 245 E CB 0.562 30.255 29.700 -0.012 0.000 0.955 245 E HN 0.413 nan 8.360 nan 0.000 0.455 246 Q N 1.416 121.228 119.800 0.020 0.000 2.495 246 Q HA 0.595 4.933 4.340 -0.002 0.000 0.287 246 Q C -0.942 175.058 176.000 0.001 0.000 1.078 246 Q CA -1.218 54.603 55.803 0.030 0.000 0.793 246 Q CB 2.000 30.773 28.738 0.059 0.000 1.459 246 Q HN 0.473 nan 8.270 nan 0.000 0.422 247 V N -1.803 118.099 119.914 -0.021 0.000 3.234 247 V HA 0.646 4.765 4.120 -0.002 0.000 0.317 247 V C -0.627 175.386 176.094 -0.135 0.000 1.147 247 V CA -0.825 61.447 62.300 -0.047 0.000 1.037 247 V CB 1.758 33.570 31.823 -0.019 0.000 1.148 247 V HN 0.671 nan 8.190 nan 0.000 0.455 248 N N -0.785 117.756 118.700 -0.264 0.000 2.459 248 N HA 0.679 5.417 4.740 -0.002 0.000 0.288 248 N C -1.113 173.866 175.510 -0.886 0.000 1.186 248 N CA -0.169 52.523 53.050 -0.596 0.000 0.917 248 N CB 1.656 39.631 38.487 -0.855 0.000 1.219 248 N HN 0.917 nan 8.380 nan 0.000 0.525 249 C N 0.160 118.944 119.300 -0.861 0.000 2.779 249 C HA 0.607 5.066 4.460 -0.002 0.000 0.314 249 C C -0.766 173.811 174.990 -0.689 0.000 1.231 249 C CA -0.800 57.926 59.018 -0.487 0.000 1.652 249 C CB 1.478 29.208 27.740 -0.016 0.000 2.198 249 C HN 0.587 nan 8.230 nan 0.000 0.483 250 W N 1.435 122.797 121.300 0.103 0.000 2.864 250 W HA 0.683 5.342 4.660 -0.002 0.000 0.343 250 W C -0.856 175.560 176.519 -0.173 0.000 1.109 250 W CA -0.630 56.738 57.345 0.039 0.000 1.192 250 W CB 1.171 30.784 29.460 0.254 0.000 1.426 250 W HN 0.365 nan 8.180 nan 0.000 0.529 251 I N 1.733 122.238 120.570 -0.109 0.000 2.441 251 I HA 0.498 4.667 4.170 -0.002 0.000 0.295 251 I C 0.261 176.181 176.117 -0.328 0.000 0.994 251 I CA -0.257 60.771 61.300 -0.453 0.000 1.144 251 I CB 2.175 39.809 38.000 -0.609 0.000 1.314 251 I HN 0.179 nan 8.210 nan 0.000 0.445 252 T N 3.959 118.222 114.554 -0.484 0.000 2.681 252 T HA 0.682 5.031 4.350 -0.002 0.000 0.296 252 T C -1.754 172.576 174.700 -0.617 0.000 1.157 252 T CA -0.373 61.517 62.100 -0.350 0.000 1.025 252 T CB 1.327 70.133 68.868 -0.104 0.000 1.441 252 T HN 0.364 nan 8.240 nan 0.000 0.504 253 Y N -0.186 120.117 120.300 0.005 0.000 2.615 253 Y HA 0.537 5.086 4.550 -0.002 0.000 0.341 253 Y C 0.611 176.532 175.900 0.036 0.000 1.089 253 Y CA -1.008 57.111 58.100 0.031 0.000 1.049 253 Y CB 1.274 39.741 38.460 0.012 0.000 1.296 253 Y HN 0.781 nan 8.280 nan 0.000 0.470 254 T N -1.503 113.204 114.554 0.255 0.000 2.882 254 T HA 0.574 4.923 4.350 -0.002 0.000 0.287 254 T C 0.141 174.859 174.700 0.029 0.000 1.014 254 T CA -0.361 61.841 62.100 0.171 0.000 1.049 254 T CB 1.254 70.336 68.868 0.357 0.000 1.001 254 T HN 0.794 nan 8.240 nan 0.000 0.525 255 T N -1.640 112.846 114.554 -0.113 0.000 2.940 255 T HA 0.542 4.891 4.350 -0.002 0.000 0.288 255 T C -2.262 172.164 174.700 -0.457 0.000 1.045 255 T CA -2.180 59.793 62.100 -0.211 0.000 1.018 255 T CB 1.389 70.193 68.868 -0.107 0.000 1.151 255 T HN 0.251 nan 8.240 nan 0.000 0.529 256 P HA 0.013 nan 4.420 nan 0.000 0.220 256 P C 1.380 178.569 177.300 -0.184 0.000 1.148 256 P CA 0.888 63.796 63.100 -0.320 0.000 0.803 256 P CB 0.120 31.732 31.700 -0.147 0.000 0.782 257 K N -0.779 119.544 120.400 -0.129 0.000 2.097 257 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 257 K C 1.676 178.256 176.600 -0.034 0.000 1.050 257 K CA 1.544 57.796 56.287 -0.057 0.000 0.938 257 K CB -0.390 32.085 32.500 -0.041 0.000 0.718 257 K HN 0.056 nan 8.250 nan 0.000 0.442 258 T N -0.001 114.517 114.554 -0.060 0.000 2.708 258 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 258 T C 1.396 176.178 174.700 0.138 0.000 1.037 258 T CA 1.567 63.682 62.100 0.027 0.000 1.146 258 T CB -0.447 68.457 68.868 0.060 0.000 0.865 258 T HN 0.490 nan 8.240 nan 0.000 0.435 259 H N 0.749 119.828 119.070 0.017 0.000 2.387 259 H HA -0.005 4.550 4.556 -0.002 0.000 0.299 259 H C 2.470 177.800 175.328 0.003 0.000 1.090 259 H CA 0.964 57.023 56.048 0.019 0.000 1.332 259 H CB 0.066 29.854 29.762 0.043 0.000 1.386 259 H HN 0.448 nan 8.280 nan 0.000 0.516 260 E N 0.860 121.128 120.200 0.112 0.000 2.072 260 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 260 E C 2.155 178.777 176.600 0.037 0.000 0.985 260 E CA 0.770 57.204 56.400 0.056 0.000 0.801 260 E CB 0.081 29.797 29.700 0.027 0.000 0.750 260 E HN 0.460 nan 8.360 nan 0.000 0.452 261 I N 0.874 121.464 120.570 0.032 0.000 2.226 261 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 261 I C 2.243 178.360 176.117 0.001 0.000 1.100 261 I CA 1.089 62.398 61.300 0.015 0.000 1.374 261 I CB -0.230 37.776 38.000 0.011 0.000 1.057 261 I HN 0.142 nan 8.210 nan 0.000 0.413 262 I N 0.302 120.875 120.570 0.005 0.000 2.315 262 I HA -0.230 3.938 4.170 -0.002 0.000 0.248 262 I C 2.658 178.759 176.117 -0.028 0.000 1.117 262 I CA 1.180 62.464 61.300 -0.026 0.000 1.404 262 I CB -0.377 37.602 38.000 -0.036 0.000 1.071 262 I HN 0.155 nan 8.210 nan 0.000 0.419 263 R N 1.052 121.550 120.500 -0.003 0.000 2.075 263 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 263 R C 2.240 178.537 176.300 -0.006 0.000 1.126 263 R CA 1.094 57.191 56.100 -0.004 0.000 0.963 263 R CB -0.214 30.095 30.300 0.014 0.000 0.858 263 R HN 0.305 nan 8.270 nan 0.000 0.435 264 K N 0.339 120.738 120.400 -0.001 0.000 2.209 264 K HA -0.058 4.260 4.320 -0.002 0.000 0.204 264 K C 0.809 177.402 176.600 -0.011 0.000 1.048 264 K CA 0.833 57.120 56.287 -0.001 0.000 0.940 264 K CB 0.016 32.518 32.500 0.004 0.000 0.729 264 K HN 0.153 nan 8.250 nan 0.000 0.451 265 N N 0.950 119.634 118.700 -0.028 0.000 2.451 265 N HA 0.123 4.861 4.740 -0.002 0.000 0.264 265 N C -0.915 174.542 175.510 -0.088 0.000 1.167 265 N CA 0.231 53.250 53.050 -0.051 0.000 0.898 265 N CB 0.466 38.918 38.487 -0.059 0.000 1.176 265 N HN 0.077 nan 8.380 nan 0.000 0.507 266 L N 1.288 122.473 121.223 -0.063 0.000 2.349 266 L HA 0.321 4.660 4.340 -0.002 0.000 0.278 266 L C 0.918 177.798 176.870 0.018 0.000 0.996 266 L CA -0.899 53.892 54.840 -0.082 0.000 0.825 266 L CB 1.307 43.339 42.059 -0.044 0.000 1.243 266 L HN 0.284 nan 8.230 nan 0.000 0.412 283 Y N 2.658 122.938 120.300 -0.033 0.000 2.880 283 Y HA 0.342 4.890 4.550 -0.002 0.000 0.329 283 Y C -0.853 175.031 175.900 -0.027 0.000 1.156 283 Y CA -0.807 57.301 58.100 0.013 0.000 1.348 283 Y CB 0.490 38.986 38.460 0.061 0.000 1.280 283 Y HN 0.167 nan 8.280 nan 0.000 0.516 284 C N 8.327 127.415 119.300 -0.354 0.000 2.135 284 C HA 0.224 4.682 4.460 -0.002 0.000 0.345 284 C C -0.696 174.017 174.990 -0.462 0.000 1.067 284 C CA -1.254 57.567 59.018 -0.329 0.000 1.517 284 C CB -0.199 27.397 27.740 -0.239 0.000 1.923 284 C HN 0.673 nan 8.230 nan 0.000 0.466 285 P HA -0.073 nan 4.420 nan 0.000 0.223 285 P C 0.642 177.805 177.300 -0.230 0.000 1.151 285 P CA 0.881 63.736 63.100 -0.408 0.000 0.787 285 P CB 0.031 31.610 31.700 -0.202 0.000 0.788 286 S N 0.009 115.590 115.700 -0.199 0.000 2.525 286 S HA 0.020 4.488 4.470 -0.002 0.000 0.285 286 S C 1.315 175.795 174.600 -0.201 0.000 1.283 286 S CA -0.674 57.426 58.200 -0.167 0.000 1.072 286 S CB 0.087 63.199 63.200 -0.146 0.000 0.867 286 S HN -0.103 nan 8.310 nan 0.000 0.492 287 I N 3.243 123.696 120.570 -0.194 0.000 2.185 287 I HA -0.283 3.886 4.170 -0.002 0.000 0.246 287 I C 2.204 178.178 176.117 -0.238 0.000 1.088 287 I CA 2.161 63.317 61.300 -0.239 0.000 1.347 287 I CB -0.706 37.176 38.000 -0.195 0.000 1.041 287 I HN 0.939 nan 8.210 nan 0.000 0.415 288 E N -0.433 119.653 120.200 -0.190 0.000 2.118 288 E HA -0.235 4.113 4.350 -0.002 0.000 0.195 288 E C 1.725 178.218 176.600 -0.178 0.000 0.992 288 E CA 1.565 57.864 56.400 -0.167 0.000 0.804 288 E CB -0.546 29.067 29.700 -0.144 0.000 0.741 288 E HN 0.548 nan 8.360 nan 0.000 0.458 289 D N 1.462 121.746 120.400 -0.195 0.000 2.123 289 D HA -0.114 4.525 4.640 -0.002 0.000 0.200 289 D C 1.767 177.914 176.300 -0.254 0.000 0.976 289 D CA 1.341 55.216 54.000 -0.208 0.000 0.831 289 D CB -0.104 40.570 40.800 -0.211 0.000 0.974 289 D HN 0.375 nan 8.370 nan 0.000 0.469 290 K N 1.294 121.527 120.400 -0.279 0.000 2.504 290 K HA 0.006 4.324 4.320 -0.002 0.000 0.195 290 K C 2.036 178.519 176.600 -0.195 0.000 1.036 290 K CA 0.511 56.630 56.287 -0.279 0.000 0.984 290 K CB -0.348 32.037 32.500 -0.192 0.000 0.788 290 K HN 0.293 nan 8.250 nan 0.000 0.488 291 I N -3.050 117.391 120.570 -0.215 0.000 3.419 291 I HA 0.013 4.182 4.170 -0.002 0.000 0.286 291 I C 1.297 177.350 176.117 -0.106 0.000 1.268 291 I CA -0.030 61.182 61.300 -0.147 0.000 1.414 291 I CB 0.335 38.188 38.000 -0.246 0.000 1.074 291 I HN -0.147 nan 8.210 nan 0.000 0.457 292 V N 1.174 120.998 119.914 -0.151 0.000 2.949 292 V HA -0.013 4.106 4.120 -0.002 0.000 0.245 292 V C 2.478 178.459 176.094 -0.188 0.000 1.086 292 V CA 1.189 63.409 62.300 -0.133 0.000 1.097 292 V CB -0.292 31.454 31.823 -0.129 0.000 0.762 292 V HN 0.379 nan 8.190 nan 0.000 0.470 293 K N -0.080 120.117 120.400 -0.339 0.000 2.155 293 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 293 K C 0.051 176.251 176.600 -0.667 0.000 1.052 293 K CA 1.205 57.135 56.287 -0.596 0.000 0.948 293 K CB 0.148 32.091 32.500 -0.927 0.000 0.728 293 K HN 0.415 nan 8.250 nan 0.000 0.448 294 F N 0.373 120.314 119.950 -0.015 0.000 2.584 294 F HA 0.343 4.868 4.527 -0.002 0.000 0.328 294 F C -2.240 173.569 175.800 0.016 0.000 1.407 294 F CA -2.720 55.290 58.000 0.016 0.000 1.145 294 F CB 1.480 40.518 39.000 0.063 0.000 1.440 294 F HN -0.061 nan 8.300 nan 0.000 0.580 295 P HA -0.114 nan 4.420 nan 0.000 0.223 295 P C 0.933 178.287 177.300 0.091 0.000 1.144 295 P CA 1.370 64.515 63.100 0.075 0.000 0.783 295 P CB 0.381 32.105 31.700 0.039 0.000 0.771 296 D N -0.820 119.643 120.400 0.106 0.000 2.305 296 D HA 0.001 4.640 4.640 -0.002 0.000 0.206 296 D C 0.465 176.792 176.300 0.045 0.000 0.974 296 D CA 0.542 54.584 54.000 0.070 0.000 0.871 296 D CB -0.038 40.796 40.800 0.057 0.000 0.947 296 D HN 0.260 nan 8.370 nan 0.000 0.516 297 K N 2.114 122.538 120.400 0.040 0.000 2.383 297 K HA 0.022 4.340 4.320 -0.002 0.000 0.286 297 K C 1.341 177.919 176.600 -0.036 0.000 1.051 297 K CA -0.008 56.239 56.287 -0.066 0.000 0.974 297 K CB 0.847 33.240 32.500 -0.178 0.000 0.968 297 K HN 0.220 nan 8.250 nan 0.000 0.475 298 E N 3.629 123.812 120.200 -0.028 0.000 2.358 298 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 298 E C -0.315 176.290 176.600 0.009 0.000 1.010 298 E CA 0.494 56.906 56.400 0.019 0.000 0.856 298 E CB 0.094 29.769 29.700 -0.041 0.000 0.795 298 E HN 0.488 nan 8.360 nan 0.000 0.504 299 R N -0.104 120.351 120.500 -0.075 0.000 2.604 299 R HA 0.456 4.794 4.340 -0.002 0.000 0.270 299 R C -1.218 175.009 176.300 -0.122 0.000 1.052 299 R CA -0.739 55.345 56.100 -0.027 0.000 0.902 299 R CB 0.781 31.053 30.300 -0.046 0.000 1.233 299 R HN -0.011 nan 8.270 nan 0.000 0.455 300 H N 1.288 120.517 119.070 0.266 0.000 2.495 300 H HA 0.247 4.802 4.556 -0.002 0.000 0.348 300 H C -0.855 174.619 175.328 0.244 0.000 1.113 300 H CA -0.853 55.322 56.048 0.212 0.000 1.195 300 H CB 2.290 32.139 29.762 0.145 0.000 1.521 300 H HN 0.624 nan 8.280 nan 0.000 0.509 301 Q N 2.460 122.460 119.800 0.332 0.000 2.364 301 Q HA 0.335 4.673 4.340 -0.002 0.000 0.267 301 Q C -0.820 175.225 176.000 0.074 0.000 0.999 301 Q CA -0.020 55.858 55.803 0.125 0.000 0.886 301 Q CB 0.500 29.343 28.738 0.174 0.000 1.243 301 Q HN 0.519 nan 8.270 nan 0.000 0.415 302 I N 3.302 123.803 120.570 -0.115 0.000 2.533 302 I HA 0.304 4.472 4.170 -0.002 0.000 0.290 302 I C -1.229 174.867 176.117 -0.036 0.000 1.056 302 I CA -0.675 60.638 61.300 0.020 0.000 1.057 302 I CB 1.486 39.489 38.000 0.005 0.000 1.240 302 I HN 0.548 nan 8.210 nan 0.000 0.423 303 F N 6.084 126.049 119.950 0.025 0.000 2.388 303 F HA 0.457 4.983 4.527 -0.002 0.000 0.358 303 F C -0.103 175.788 175.800 0.151 0.000 1.122 303 F CA -0.473 57.567 58.000 0.067 0.000 1.056 303 F CB 1.283 40.319 39.000 0.061 0.000 1.155 303 F HN 0.136 nan 8.300 nan 0.000 0.461 304 L N 4.857 126.262 121.223 0.303 0.000 2.283 304 L HA 0.335 4.674 4.340 -0.002 0.000 0.287 304 L C -0.250 176.897 176.870 0.462 0.000 1.073 304 L CA -0.143 54.923 54.840 0.377 0.000 0.822 304 L CB 0.428 42.742 42.059 0.425 0.000 1.186 304 L HN 0.574 nan 8.230 nan 0.000 0.436 305 E N 4.978 125.417 120.200 0.399 0.000 2.183 305 E HA 0.409 4.757 4.350 -0.002 0.000 0.271 305 E C -2.446 174.328 176.600 0.289 0.000 0.919 305 E CA -2.042 54.548 56.400 0.317 0.000 0.781 305 E CB 1.812 31.649 29.700 0.229 0.000 1.140 305 E HN 0.303 nan 8.360 nan 0.000 0.402 306 P HA 0.064 nan 4.420 nan 0.000 0.277 306 P C -0.123 177.251 177.300 0.123 0.000 1.240 306 P CA -0.150 63.067 63.100 0.195 0.000 0.798 306 P CB 0.776 32.579 31.700 0.172 0.000 0.979 307 E N 0.516 120.782 120.200 0.110 0.000 2.474 307 E HA 0.261 4.610 4.350 -0.002 0.000 0.195 307 E C 0.748 177.377 176.600 0.048 0.000 1.039 307 E CA 0.084 56.529 56.400 0.075 0.000 0.881 307 E CB 0.403 30.162 29.700 0.098 0.000 0.970 307 E HN 0.671 nan 8.360 nan 0.000 0.486 308 G N -0.165 108.666 108.800 0.052 0.000 2.313 308 G HA2 0.099 4.058 3.960 -0.002 0.000 0.296 308 G HA3 0.099 4.058 3.960 -0.002 0.000 0.296 308 G C -0.080 174.846 174.900 0.044 0.000 1.356 308 G CA -0.838 44.287 45.100 0.041 0.000 0.833 308 G HN -0.002 nan 8.290 nan 0.000 0.552 309 L N -0.222 121.024 121.223 0.038 0.000 2.270 309 L HA 0.162 4.500 4.340 -0.002 0.000 0.210 309 L C 1.819 178.709 176.870 0.034 0.000 1.104 309 L CA 0.803 55.664 54.840 0.035 0.000 0.804 309 L CB -0.085 41.992 42.059 0.030 0.000 0.937 309 L HN 0.453 nan 8.230 nan 0.000 0.450 310 D N -1.009 119.412 120.400 0.034 0.000 2.277 310 D HA -0.027 4.612 4.640 -0.002 0.000 0.209 310 D C 1.187 177.507 176.300 0.033 0.000 0.970 310 D CA 0.577 54.596 54.000 0.031 0.000 0.874 310 D CB 0.287 41.105 40.800 0.030 0.000 0.982 310 D HN 0.071 nan 8.370 nan 0.000 0.504 311 T N 0.352 114.930 114.554 0.041 0.000 2.882 311 T HA 0.294 4.642 4.350 -0.002 0.000 0.287 311 T C 1.386 176.115 174.700 0.048 0.000 1.014 311 T CA -0.550 61.577 62.100 0.045 0.000 1.049 311 T CB 0.765 69.665 68.868 0.054 0.000 1.001 311 T HN 0.083 nan 8.240 nan 0.000 0.525 312 I N -0.258 120.340 120.570 0.047 0.000 3.956 312 I HA 0.472 4.640 4.170 -0.002 0.000 0.333 312 I C 0.427 176.583 176.117 0.065 0.000 1.302 312 I CA -0.486 60.843 61.300 0.048 0.000 1.122 312 I CB 0.023 38.044 38.000 0.035 0.000 1.013 312 I HN 0.477 nan 8.210 nan 0.000 0.405 313 E N 2.591 122.835 120.200 0.073 0.000 2.360 313 E HA 0.341 4.689 4.350 -0.002 0.000 0.269 313 E C -0.516 176.158 176.600 0.124 0.000 1.022 313 E CA -0.165 56.287 56.400 0.087 0.000 0.887 313 E CB 1.663 31.417 29.700 0.090 0.000 0.990 313 E HN 0.235 nan 8.360 nan 0.000 0.426 314 I N 3.332 123.980 120.570 0.130 0.000 2.433 314 I HA 0.127 4.296 4.170 -0.002 0.000 0.292 314 I C -0.804 175.427 176.117 0.190 0.000 1.001 314 I CA -0.729 60.682 61.300 0.186 0.000 1.119 314 I CB 1.131 39.246 38.000 0.193 0.000 1.289 314 I HN 0.561 nan 8.210 nan 0.000 0.438 315 Y N 9.302 129.667 120.300 0.109 0.000 2.404 315 Y HA 0.427 4.975 4.550 -0.002 0.000 0.344 315 Y C -2.067 173.905 175.900 0.121 0.000 0.970 315 Y CA -2.365 55.792 58.100 0.095 0.000 1.180 315 Y CB 1.203 39.715 38.460 0.086 0.000 1.138 315 Y HN 0.289 nan 8.280 nan 0.000 0.510 316 P HA 0.053 nan 4.420 nan 0.000 0.256 316 P C -0.889 176.390 177.300 -0.035 0.000 1.689 316 P CA -0.197 62.913 63.100 0.016 0.000 1.124 316 P CB 0.222 31.958 31.700 0.061 0.000 1.766 317 N N 2.852 121.684 118.700 0.220 0.000 2.452 317 N HA 0.208 4.947 4.740 -0.002 0.000 0.266 317 N C 1.463 177.083 175.510 0.183 0.000 1.209 317 N CA 1.763 54.989 53.050 0.292 0.000 0.929 317 N CB -0.313 38.411 38.487 0.395 0.000 1.063 317 N HN 0.624 nan 8.380 nan 0.000 0.472 318 G N 2.663 111.527 108.800 0.106 0.000 2.192 318 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.193 318 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.193 318 G C 0.219 175.123 174.900 0.005 0.000 0.999 318 G CA 0.030 45.171 45.100 0.069 0.000 0.659 318 G HN 0.525 nan 8.290 nan 0.000 0.503 319 L N 2.267 123.485 121.223 -0.008 0.000 3.209 319 L HA 0.358 4.697 4.340 -0.002 0.000 0.279 319 L C 0.625 177.462 176.870 -0.056 0.000 1.301 319 L CA -0.271 54.540 54.840 -0.048 0.000 1.004 319 L CB 0.882 42.952 42.059 0.018 0.000 1.402 319 L HN 0.140 nan 8.230 nan 0.000 0.577 320 S N 0.377 116.035 115.700 -0.071 0.000 2.549 320 S HA 0.394 4.862 4.470 -0.002 0.000 0.283 320 S C 0.281 174.828 174.600 -0.088 0.000 1.320 320 S CA 0.225 58.381 58.200 -0.073 0.000 1.058 320 S CB 1.409 64.567 63.200 -0.069 0.000 0.882 320 S HN 0.414 nan 8.310 nan 0.000 0.498 321 T N -0.166 114.349 114.554 -0.065 0.000 2.749 321 T HA 0.490 4.838 4.350 -0.002 0.000 0.310 321 T C -0.384 174.297 174.700 -0.031 0.000 1.496 321 T CA -0.287 61.769 62.100 -0.074 0.000 1.006 321 T CB 0.942 69.746 68.868 -0.106 0.000 1.457 321 T HN 0.541 nan 8.240 nan 0.000 0.497 322 S N 1.305 116.985 115.700 -0.033 0.000 2.937 322 S HA 0.414 4.882 4.470 -0.002 0.000 0.252 322 S C 0.326 174.922 174.600 -0.007 0.000 1.022 322 S CA -0.555 57.655 58.200 0.017 0.000 1.079 322 S CB -0.519 62.694 63.200 0.022 0.000 1.035 322 S HN 0.618 nan 8.310 nan 0.000 0.594 323 L N 1.521 122.716 121.223 -0.047 0.000 2.474 323 L HA 0.371 4.709 4.340 -0.002 0.000 0.259 323 L C -2.253 174.573 176.870 -0.073 0.000 1.232 323 L CA -2.084 52.711 54.840 -0.076 0.000 0.821 323 L CB -0.161 41.839 42.059 -0.099 0.000 1.108 323 L HN 0.033 nan 8.230 nan 0.000 0.495 324 P HA -0.028 nan 4.420 nan 0.000 0.269 324 P C 0.205 177.380 177.300 -0.208 0.000 1.215 324 P CA -0.065 62.959 63.100 -0.127 0.000 0.780 324 P CB 0.528 32.154 31.700 -0.123 0.000 0.898 325 E N 2.120 122.147 120.200 -0.288 0.000 2.118 325 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 325 E C 1.543 177.569 176.600 -0.956 0.000 0.992 325 E CA 1.103 57.198 56.400 -0.509 0.000 0.804 325 E CB 0.024 29.430 29.700 -0.492 0.000 0.741 325 E HN 0.500 nan 8.360 nan 0.000 0.458 326 E N 0.261 119.969 120.200 -0.820 0.000 2.110 326 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 326 E C 2.140 178.584 176.600 -0.260 0.000 0.988 326 E CA 1.297 57.266 56.400 -0.719 0.000 0.804 326 E CB -0.351 29.188 29.700 -0.269 0.000 0.745 326 E HN 0.237 nan 8.360 nan 0.000 0.458 327 V N 1.651 121.445 119.914 -0.200 0.000 2.453 327 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 327 V C 2.598 178.659 176.094 -0.055 0.000 1.048 327 V CA 1.799 64.050 62.300 -0.082 0.000 1.049 327 V CB -0.625 31.145 31.823 -0.088 0.000 0.672 327 V HN 0.201 nan 8.190 nan 0.000 0.457 328 Q N -0.995 118.740 119.800 -0.108 0.000 2.096 328 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 328 Q C 2.232 178.389 176.000 0.262 0.000 0.982 328 Q CA 2.023 57.847 55.803 0.035 0.000 0.850 328 Q CB -0.211 28.581 28.738 0.090 0.000 0.901 328 Q HN 0.680 nan 8.270 nan 0.000 0.422 329 W N 1.063 122.450 121.300 0.145 0.000 2.333 329 W HA -0.182 4.477 4.660 -0.002 0.000 0.316 329 W C 2.015 178.591 176.519 0.094 0.000 1.215 329 W CA 1.053 58.471 57.345 0.122 0.000 1.278 329 W CB -1.017 28.481 29.460 0.063 0.000 1.154 329 W HN 0.336 nan 8.180 nan 0.000 0.486 330 E N 0.358 120.738 120.200 0.301 0.000 2.077 330 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 330 E C 2.234 178.892 176.600 0.097 0.000 0.989 330 E CA 2.147 58.646 56.400 0.165 0.000 0.800 330 E CB -0.298 29.471 29.700 0.113 0.000 0.746 330 E HN 0.309 nan 8.360 nan 0.000 0.452 331 M N -1.232 118.393 119.600 0.042 0.000 2.156 331 M HA -0.096 4.382 4.480 -0.002 0.000 0.264 331 M C 1.661 177.926 176.300 -0.058 0.000 1.067 331 M CA 1.332 56.602 55.300 -0.049 0.000 1.131 331 M CB -0.485 32.021 32.600 -0.156 0.000 1.368 331 M HN -0.032 nan 8.290 nan 0.000 0.416 332 Y N 1.247 121.581 120.300 0.058 0.000 2.224 332 Y HA -0.030 4.519 4.550 -0.002 0.000 0.289 332 Y C 2.268 178.186 175.900 0.031 0.000 1.146 332 Y CA 1.619 59.746 58.100 0.044 0.000 1.182 332 Y CB -0.363 38.135 38.460 0.063 0.000 0.983 332 Y HN 0.268 nan 8.280 nan 0.000 0.524 333 R N -0.340 120.274 120.500 0.191 0.000 2.323 333 R HA -0.028 4.310 4.340 -0.002 0.000 0.198 333 R C 1.848 178.181 176.300 0.055 0.000 0.988 333 R CA 0.917 57.079 56.100 0.103 0.000 1.041 333 R CB -0.204 30.149 30.300 0.089 0.000 0.926 333 R HN 0.299 nan 8.270 nan 0.000 0.476 334 S N -0.497 115.233 115.700 0.049 0.000 2.556 334 S HA 0.127 4.595 4.470 -0.002 0.000 0.216 334 S C 0.526 175.136 174.600 0.016 0.000 0.970 334 S CA -0.258 57.955 58.200 0.021 0.000 0.912 334 S CB 0.132 63.339 63.200 0.011 0.000 0.790 334 S HN -0.042 nan 8.310 nan 0.000 0.504 335 I N 3.346 123.935 120.570 0.031 0.000 2.371 335 I HA 0.401 4.570 4.170 -0.002 0.000 0.290 335 I C -2.534 173.589 176.117 0.009 0.000 1.028 335 I CA -2.508 58.811 61.300 0.031 0.000 1.345 335 I CB 0.558 38.588 38.000 0.051 0.000 1.407 335 I HN -0.057 nan 8.210 nan 0.000 0.501 336 P HA 0.119 nan 4.420 nan 0.000 0.261 336 P C 0.844 178.114 177.300 -0.050 0.000 1.183 336 P CA 0.882 63.977 63.100 -0.008 0.000 0.761 336 P CB 0.468 32.181 31.700 0.022 0.000 0.785 337 G N 2.897 111.647 108.800 -0.083 0.000 2.313 337 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.215 337 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.215 337 G C 0.437 175.222 174.900 -0.192 0.000 1.023 337 G CA -0.145 44.852 45.100 -0.171 0.000 0.626 337 G HN 0.483 nan 8.290 nan 0.000 0.503 338 L N 0.957 122.111 121.223 -0.115 0.000 2.928 338 L HA 0.399 4.737 4.340 -0.002 0.000 0.246 338 L C 1.793 178.643 176.870 -0.033 0.000 1.239 338 L CA -0.088 54.704 54.840 -0.080 0.000 1.035 338 L CB 0.483 42.534 42.059 -0.013 0.000 1.360 338 L HN 0.079 nan 8.230 nan 0.000 0.529 339 E N 1.188 121.363 120.200 -0.043 0.000 2.160 339 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 339 E C 0.700 177.284 176.600 -0.027 0.000 0.991 339 E CA 1.369 57.755 56.400 -0.024 0.000 0.810 339 E CB -0.092 29.590 29.700 -0.030 0.000 0.742 339 E HN 0.530 nan 8.360 nan 0.000 0.466 340 N N -0.651 118.021 118.700 -0.047 0.000 2.291 340 N HA 0.120 4.858 4.740 -0.002 0.000 0.244 340 N C -0.858 174.614 175.510 -0.064 0.000 1.216 340 N CA -0.188 52.829 53.050 -0.055 0.000 0.879 340 N CB 1.509 39.961 38.487 -0.058 0.000 1.167 340 N HN -0.085 nan 8.380 nan 0.000 0.515 341 V N 1.146 121.026 119.914 -0.056 0.000 2.872 341 V HA 0.128 4.246 4.120 -0.002 0.000 0.307 341 V C -0.103 175.953 176.094 -0.063 0.000 1.072 341 V CA 0.143 62.404 62.300 -0.064 0.000 1.148 341 V CB 0.933 32.717 31.823 -0.065 0.000 0.954 341 V HN -0.081 nan 8.190 nan 0.000 0.490 342 V N 7.372 127.246 119.914 -0.067 0.000 2.448 342 V HA 0.413 4.532 4.120 -0.002 0.000 0.295 342 V C 0.072 176.141 176.094 -0.042 0.000 1.025 342 V CA -0.649 61.612 62.300 -0.065 0.000 0.859 342 V CB 1.562 33.346 31.823 -0.063 0.000 0.988 342 V HN 0.701 nan 8.190 nan 0.000 0.431 343 L N 5.067 126.291 121.223 0.001 0.000 2.395 343 L HA 0.447 4.785 4.340 -0.002 0.000 0.269 343 L C 0.834 177.721 176.870 0.028 0.000 1.133 343 L CA -0.059 54.783 54.840 0.003 0.000 0.812 343 L CB 1.040 43.150 42.059 0.086 0.000 1.125 343 L HN 0.608 nan 8.230 nan 0.000 0.452 344 I N 0.584 121.162 120.570 0.013 0.000 3.300 344 I HA 0.110 4.279 4.170 -0.002 0.000 0.279 344 I C 0.651 176.794 176.117 0.044 0.000 1.172 344 I CA 0.302 61.620 61.300 0.030 0.000 1.431 344 I CB 0.302 38.318 38.000 0.028 0.000 1.240 344 I HN 0.571 nan 8.210 nan 0.000 0.453 345 R N 1.780 122.305 120.500 0.041 0.000 2.628 345 R HA 0.391 4.729 4.340 -0.002 0.000 0.288 345 R C -2.666 173.671 176.300 0.063 0.000 0.980 345 R CA -1.739 54.396 56.100 0.059 0.000 0.891 345 R CB 1.874 32.224 30.300 0.085 0.000 1.188 345 R HN -0.138 nan 8.270 nan 0.000 0.450 346 P HA 0.148 nan 4.420 nan 0.000 0.277 346 P C -0.703 176.708 177.300 0.184 0.000 1.240 346 P CA -0.314 62.839 63.100 0.089 0.000 0.798 346 P CB 1.141 32.868 31.700 0.045 0.000 0.979 347 A N 2.957 125.885 122.820 0.180 0.000 2.366 347 A HA 0.549 4.867 4.320 -0.002 0.000 0.249 347 A C -0.419 177.341 177.584 0.293 0.000 1.084 347 A CA 0.282 52.440 52.037 0.202 0.000 0.794 347 A CB -0.433 18.671 19.000 0.173 0.000 1.034 347 A HN 0.715 nan 8.150 nan 0.000 0.491 348 Y N -3.077 117.250 120.300 0.045 0.000 2.750 348 Y HA 0.698 5.246 4.550 -0.002 0.000 0.335 348 Y C -0.576 175.367 175.900 0.072 0.000 1.252 348 Y CA -0.998 57.136 58.100 0.056 0.000 1.064 348 Y CB 0.585 39.079 38.460 0.055 0.000 1.321 348 Y HN 1.132 nan 8.280 nan 0.000 0.451 349 A N 1.239 124.183 122.820 0.206 0.000 2.401 349 A HA 0.816 5.135 4.320 -0.002 0.000 0.310 349 A C -1.999 175.778 177.584 0.320 0.000 1.075 349 A CA -0.758 51.341 52.037 0.103 0.000 0.746 349 A CB 1.519 20.553 19.000 0.057 0.000 1.277 349 A HN 0.878 nan 8.150 nan 0.000 0.425 350 I N 0.340 121.062 120.570 0.254 0.000 2.509 350 I HA 0.522 4.691 4.170 -0.002 0.000 0.293 350 I C -0.349 176.010 176.117 0.402 0.000 1.020 350 I CA -0.147 61.378 61.300 0.376 0.000 1.088 350 I CB 1.828 40.020 38.000 0.319 0.000 1.267 350 I HN 0.762 nan 8.210 nan 0.000 0.430 351 E N 6.037 126.495 120.200 0.430 0.000 2.222 351 E HA 0.567 4.916 4.350 -0.002 0.000 0.267 351 E C -1.889 174.907 176.600 0.326 0.000 0.884 351 E CA -0.561 56.004 56.400 0.275 0.000 0.764 351 E CB 1.707 31.580 29.700 0.289 0.000 1.169 351 E HN 0.518 nan 8.360 nan 0.000 0.413 352 Y N -0.090 120.304 120.300 0.157 0.000 2.705 352 Y HA 0.483 5.031 4.550 -0.002 0.000 0.332 352 Y C -1.015 174.945 175.900 0.100 0.000 1.221 352 Y CA -1.513 56.667 58.100 0.133 0.000 1.059 352 Y CB 0.456 39.005 38.460 0.149 0.000 1.298 352 Y HN 0.199 nan 8.280 nan 0.000 0.459 353 D N 0.778 121.326 120.400 0.246 0.000 2.302 353 D HA 0.556 5.195 4.640 -0.002 0.000 0.248 353 D C -0.968 175.415 176.300 0.139 0.000 1.094 353 D CA 0.006 54.079 54.000 0.122 0.000 0.897 353 D CB 1.965 42.869 40.800 0.172 0.000 1.200 353 D HN 0.484 nan 8.370 nan 0.000 0.429 354 V N 1.940 121.751 119.914 -0.173 0.000 2.808 354 V HA 0.249 4.367 4.120 -0.002 0.000 0.308 354 V C -0.377 175.372 176.094 -0.575 0.000 1.099 354 V CA -0.873 61.172 62.300 -0.425 0.000 0.920 354 V CB 2.452 33.925 31.823 -0.584 0.000 1.014 354 V HN 0.238 nan 8.190 nan 0.000 0.425 355 V N 6.395 125.775 119.914 -0.889 0.000 2.350 355 V HA 0.337 4.456 4.120 -0.002 0.000 0.276 355 V C -2.269 173.583 176.094 -0.402 0.000 1.028 355 V CA -2.073 59.857 62.300 -0.618 0.000 0.860 355 V CB 1.656 33.023 31.823 -0.760 0.000 0.990 355 V HN 0.750 nan 8.190 nan 0.000 0.453 356 P HA 0.015 nan 4.420 nan 0.000 0.259 356 P C -2.016 175.204 177.300 -0.134 0.000 1.163 356 P CA -0.548 62.444 63.100 -0.179 0.000 0.760 356 P CB 0.111 31.729 31.700 -0.136 0.000 0.762 357 P HA -0.178 nan 4.420 nan 0.000 0.219 357 P C 1.142 178.387 177.300 -0.092 0.000 1.146 357 P CA 1.547 64.603 63.100 -0.072 0.000 0.808 357 P CB -0.519 31.154 31.700 -0.044 0.000 0.779 358 T N -3.539 110.941 114.554 -0.124 0.000 3.155 358 T HA -0.064 4.285 4.350 -0.002 0.000 0.264 358 T C 1.289 175.824 174.700 -0.275 0.000 1.160 358 T CA 0.748 62.715 62.100 -0.223 0.000 1.075 358 T CB -0.607 68.059 68.868 -0.337 0.000 0.921 358 T HN 0.123 nan 8.240 nan 0.000 0.533 359 E N 0.560 120.648 120.200 -0.186 0.000 2.489 359 E HA 0.264 4.612 4.350 -0.002 0.000 0.193 359 E C 0.466 176.930 176.600 -0.226 0.000 1.057 359 E CA 0.112 56.412 56.400 -0.167 0.000 0.866 359 E CB 0.190 29.902 29.700 0.020 0.000 0.916 359 E HN 0.630 nan 8.360 nan 0.000 0.500 360 L N -0.205 120.883 121.223 -0.224 0.000 2.319 360 L HA 0.400 4.739 4.340 -0.002 0.000 0.267 360 L C -0.136 176.601 176.870 -0.221 0.000 1.011 360 L CA -1.163 53.541 54.840 -0.227 0.000 0.818 360 L CB 0.695 42.691 42.059 -0.105 0.000 1.316 360 L HN -0.162 nan 8.230 nan 0.000 0.432 361 Y N 0.175 120.443 120.300 -0.052 0.000 2.408 361 Y HA 0.269 4.817 4.550 -0.002 0.000 0.324 361 Y C -1.547 174.351 175.900 -0.004 0.000 1.302 361 Y CA -1.725 56.355 58.100 -0.032 0.000 1.384 361 Y CB 0.077 38.513 38.460 -0.040 0.000 1.367 361 Y HN 0.371 nan 8.280 nan 0.000 0.525 362 P HA -0.087 nan 4.420 nan 0.000 0.236 362 P C 0.775 178.196 177.300 0.203 0.000 1.172 362 P CA 1.478 64.654 63.100 0.128 0.000 0.759 362 P CB -0.087 31.621 31.700 0.013 0.000 0.843 363 T N -4.539 110.149 114.554 0.223 0.000 3.107 363 T HA 0.139 4.488 4.350 -0.002 0.000 0.249 363 T C 1.073 175.977 174.700 0.342 0.000 1.096 363 T CA -0.108 62.160 62.100 0.280 0.000 1.012 363 T CB -0.806 68.224 68.868 0.269 0.000 0.977 363 T HN -0.003 nan 8.240 nan 0.000 0.527 364 L N -0.695 120.681 121.223 0.255 0.000 5.081 364 L HA -0.184 4.154 4.340 -0.002 0.000 0.423 364 L C 0.427 177.385 176.870 0.147 0.000 1.019 364 L CA 0.845 55.828 54.840 0.238 0.000 1.223 364 L CB -1.812 40.434 42.059 0.312 0.000 1.940 364 L HN 0.548 nan 8.230 nan 0.000 0.675 365 E N 0.848 121.042 120.200 -0.011 0.000 2.313 365 E HA 0.263 4.611 4.350 -0.002 0.000 0.276 365 E C 0.227 176.649 176.600 -0.296 0.000 1.031 365 E CA -0.255 55.771 56.400 -0.623 0.000 0.857 365 E CB 1.055 30.377 29.700 -0.631 0.000 1.040 365 E HN 0.028 nan 8.360 nan 0.000 0.408 366 T N 4.037 118.360 114.554 -0.385 0.000 2.928 366 T HA 0.017 4.366 4.350 -0.002 0.000 0.305 366 T C 0.976 175.587 174.700 -0.149 0.000 1.035 366 T CA 0.099 62.065 62.100 -0.222 0.000 1.145 366 T CB 0.657 69.469 68.868 -0.094 0.000 0.963 366 T HN 0.488 nan 8.240 nan 0.000 0.545 367 K N 2.066 122.307 120.400 -0.265 0.000 2.155 367 K HA 0.005 4.323 4.320 -0.002 0.000 0.203 367 K C 2.136 178.676 176.600 -0.100 0.000 1.052 367 K CA 0.970 57.072 56.287 -0.309 0.000 0.948 367 K CB 0.137 32.319 32.500 -0.529 0.000 0.728 367 K HN 0.443 nan 8.250 nan 0.000 0.448 368 K N 0.177 120.517 120.400 -0.101 0.000 2.167 368 K HA 0.076 4.394 4.320 -0.002 0.000 0.203 368 K C 0.418 177.037 176.600 0.032 0.000 1.052 368 K CA 0.715 56.952 56.287 -0.084 0.000 0.956 368 K CB 0.334 32.653 32.500 -0.303 0.000 0.735 368 K HN 0.058 nan 8.250 nan 0.000 0.451 369 I N 1.175 121.791 120.570 0.076 0.000 2.478 369 I HA 0.209 4.378 4.170 -0.002 0.000 0.287 369 I C -0.442 175.681 176.117 0.010 0.000 1.042 369 I CA -0.901 60.439 61.300 0.066 0.000 1.067 369 I CB 2.083 40.138 38.000 0.092 0.000 1.233 369 I HN -0.042 nan 8.210 nan 0.000 0.431 370 R N 4.301 124.814 120.500 0.022 0.000 2.489 370 R HA 0.374 4.713 4.340 -0.002 0.000 0.287 370 R C 1.019 177.325 176.300 0.010 0.000 1.053 370 R CA 1.284 57.388 56.100 0.006 0.000 1.036 370 R CB 0.523 30.848 30.300 0.042 0.000 0.966 370 R HN 0.983 nan 8.270 nan 0.000 0.432 371 G N 2.990 111.788 108.800 -0.004 0.000 2.175 371 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.244 371 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.244 371 G C -0.661 174.331 174.900 0.153 0.000 0.982 371 G CA 0.105 45.299 45.100 0.157 0.000 0.641 371 G HN 0.499 nan 8.290 nan 0.000 0.527 372 L N 1.019 122.169 121.223 -0.122 0.000 2.305 372 L HA 0.895 5.234 4.340 -0.002 0.000 0.284 372 L C -0.924 175.765 176.870 -0.302 0.000 1.013 372 L CA -1.649 53.170 54.840 -0.035 0.000 0.819 372 L CB 0.698 42.763 42.059 0.009 0.000 1.227 372 L HN 0.015 nan 8.230 nan 0.000 0.417 373 F N 3.057 123.058 119.950 0.086 0.000 2.563 373 F HA 0.566 5.091 4.527 -0.002 0.000 0.316 373 F C 0.052 176.024 175.800 0.286 0.000 1.076 373 F CA -0.602 57.452 58.000 0.089 0.000 0.921 373 F CB 1.664 40.715 39.000 0.085 0.000 1.209 373 F HN 0.475 nan 8.300 nan 0.000 0.462 374 H N 0.457 119.698 119.070 0.286 0.000 2.621 374 H HA 0.915 5.469 4.556 -0.003 0.000 0.360 374 H C -0.940 174.524 175.328 0.227 0.000 1.163 374 H CA -1.429 54.782 56.048 0.272 0.000 1.194 374 H CB 2.200 32.079 29.762 0.196 0.000 1.649 374 H HN 0.796 nan 8.280 nan 0.000 0.532 375 A N 1.219 124.251 122.820 0.354 0.000 2.605 375 A HA 0.635 4.954 4.320 -0.002 0.000 0.294 375 A C -0.001 177.717 177.584 0.225 0.000 1.062 375 A CA 0.021 52.202 52.037 0.241 0.000 0.682 375 A CB 1.290 20.406 19.000 0.194 0.000 1.278 375 A HN 1.151 nan 8.150 nan 0.000 0.410 376 G N 1.159 110.074 108.800 0.192 0.000 2.568 376 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.222 376 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.222 376 G C 0.500 175.525 174.900 0.209 0.000 1.321 376 G CA 0.637 45.853 45.100 0.195 0.000 0.893 376 G HN 1.265 nan 8.290 nan 0.000 0.569 377 N N -0.636 118.189 118.700 0.209 0.000 2.205 377 N HA -0.042 4.697 4.740 -0.002 0.000 0.186 377 N C 1.903 177.608 175.510 0.326 0.000 1.015 377 N CA 2.055 55.248 53.050 0.238 0.000 0.862 377 N CB -0.233 38.293 38.487 0.064 0.000 0.986 377 N HN 0.518 nan 8.380 nan 0.000 0.429 378 F N 0.797 120.813 119.950 0.110 0.000 2.365 378 F HA 0.020 4.545 4.527 -0.003 0.000 0.300 378 F C 1.548 177.354 175.800 0.009 0.000 1.090 378 F CA 0.824 58.854 58.000 0.050 0.000 1.408 378 F CB -0.206 38.762 39.000 -0.053 0.000 1.060 378 F HN -0.018 nan 8.300 nan 0.000 0.534 379 N N 0.076 118.785 118.700 0.016 0.000 2.322 379 N HA 0.160 4.899 4.740 -0.002 0.000 0.194 379 N C 1.118 176.626 175.510 -0.004 0.000 1.126 379 N CA 0.889 53.907 53.050 -0.054 0.000 0.845 379 N CB 0.058 38.597 38.487 0.086 0.000 0.976 379 N HN 0.368 nan 8.380 nan 0.000 0.475 380 G N -0.877 107.972 108.800 0.081 0.000 2.159 380 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.227 380 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.227 380 G C 0.289 175.421 174.900 0.387 0.000 0.986 380 G CA 0.547 45.802 45.100 0.258 0.000 0.651 380 G HN 0.574 nan 8.290 nan 0.000 0.523 381 T N -2.530 112.199 114.554 0.293 0.000 2.937 381 T HA 0.779 5.127 4.350 -0.002 0.000 0.283 381 T C -0.243 174.605 174.700 0.245 0.000 1.012 381 T CA 0.196 62.461 62.100 0.275 0.000 0.997 381 T CB 2.767 71.776 68.868 0.235 0.000 1.136 381 T HN 0.918 nan 8.240 nan 0.000 0.551 382 T N -0.897 113.752 114.554 0.158 0.000 2.952 382 T HA 0.674 5.022 4.350 -0.002 0.000 0.305 382 T C -0.458 174.250 174.700 0.014 0.000 1.064 382 T CA 0.582 62.743 62.100 0.102 0.000 1.008 382 T CB 0.590 69.510 68.868 0.088 0.000 1.078 382 T HN 1.876 nan 8.240 nan 0.000 0.459 383 G N 2.982 111.759 108.800 -0.038 0.000 2.528 383 G HA2 0.044 4.002 3.960 -0.002 0.000 0.681 383 G HA3 0.044 4.002 3.960 -0.002 0.000 0.681 383 G C -0.355 174.498 174.900 -0.078 0.000 1.340 383 G CA -0.367 44.632 45.100 -0.170 0.000 0.855 383 G HN 0.614 nan 8.290 nan 0.000 0.649 384 Y N 0.796 120.984 120.300 -0.187 0.000 2.133 384 Y HA 0.007 4.555 4.550 -0.002 0.000 0.287 384 Y C 2.772 178.605 175.900 -0.111 0.000 1.134 384 Y CA 2.052 59.954 58.100 -0.329 0.000 1.133 384 Y CB -0.670 37.404 38.460 -0.643 0.000 0.987 384 Y HN 0.719 nan 8.280 nan 0.000 0.502 385 E N 0.411 120.653 120.200 0.070 0.000 2.031 385 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 385 E C 2.074 178.730 176.600 0.093 0.000 0.994 385 E CA 1.570 58.012 56.400 0.070 0.000 0.800 385 E CB -0.385 29.330 29.700 0.025 0.000 0.752 385 E HN 0.533 nan 8.360 nan 0.000 0.447 386 E N 1.038 121.288 120.200 0.084 0.000 2.160 386 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 386 E C 2.058 178.743 176.600 0.141 0.000 0.991 386 E CA 1.350 57.826 56.400 0.126 0.000 0.810 386 E CB -0.478 29.315 29.700 0.154 0.000 0.742 386 E HN 0.277 nan 8.360 nan 0.000 0.466 387 A N 2.097 125.008 122.820 0.152 0.000 1.854 387 A HA 0.112 4.431 4.320 -0.002 0.000 0.214 387 A C 2.558 180.245 177.584 0.172 0.000 1.192 387 A CA 2.009 54.152 52.037 0.177 0.000 0.611 387 A CB -0.762 18.372 19.000 0.223 0.000 0.832 387 A HN 0.337 nan 8.150 nan 0.000 0.442 388 A N -0.448 122.482 122.820 0.183 0.000 1.978 388 A HA 0.098 4.416 4.320 -0.002 0.000 0.220 388 A C 2.351 180.014 177.584 0.133 0.000 1.170 388 A CA 1.948 54.084 52.037 0.166 0.000 0.636 388 A CB -1.312 17.795 19.000 0.177 0.000 0.810 388 A HN 0.730 nan 8.150 nan 0.000 0.448 389 G N -0.931 107.946 108.800 0.128 0.000 2.408 389 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 389 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 389 G C 1.604 176.573 174.900 0.114 0.000 1.150 389 G CA 0.980 46.151 45.100 0.119 0.000 0.776 389 G HN 0.647 nan 8.290 nan 0.000 0.542 390 Q N -0.063 119.810 119.800 0.121 0.000 2.137 390 Q HA 0.070 4.409 4.340 -0.002 0.000 0.198 390 Q C 2.848 178.918 176.000 0.116 0.000 0.960 390 Q CA 0.831 56.707 55.803 0.120 0.000 0.847 390 Q CB -0.310 28.505 28.738 0.129 0.000 0.915 390 Q HN 0.422 nan 8.270 nan 0.000 0.448 391 G N 1.517 110.385 108.800 0.114 0.000 2.440 391 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.218 391 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.218 391 G C 1.424 176.360 174.900 0.059 0.000 1.154 391 G CA 0.657 45.812 45.100 0.091 0.000 0.767 391 G HN 0.346 nan 8.290 nan 0.000 0.552 392 I N 0.257 120.866 120.570 0.065 0.000 2.286 392 I HA -0.147 4.022 4.170 -0.002 0.000 0.248 392 I C 2.672 178.805 176.117 0.027 0.000 1.115 392 I CA 0.795 62.122 61.300 0.044 0.000 1.392 392 I CB 0.037 38.075 38.000 0.062 0.000 1.065 392 I HN 0.084 nan 8.210 nan 0.000 0.418 393 V N 1.269 121.213 119.914 0.050 0.000 2.307 393 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 393 V C 2.720 178.820 176.094 0.009 0.000 1.045 393 V CA 1.869 64.199 62.300 0.050 0.000 1.024 393 V CB -1.097 30.784 31.823 0.097 0.000 0.651 393 V HN 0.574 nan 8.190 nan 0.000 0.449 394 A N 0.452 123.285 122.820 0.022 0.000 1.902 394 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 394 A C 2.413 179.836 177.584 -0.269 0.000 1.181 394 A CA 1.975 53.976 52.037 -0.060 0.000 0.623 394 A CB -1.234 17.819 19.000 0.087 0.000 0.818 394 A HN 0.526 nan 8.150 nan 0.000 0.443 395 G N -0.011 108.704 108.800 -0.141 0.000 2.418 395 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 395 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 395 G C 1.538 176.322 174.900 -0.194 0.000 1.158 395 G CA 1.089 46.094 45.100 -0.158 0.000 0.771 395 G HN 0.469 nan 8.290 nan 0.000 0.545 396 I N 1.109 121.598 120.570 -0.135 0.000 2.163 396 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 396 I C 2.426 178.436 176.117 -0.178 0.000 1.085 396 I CA 1.095 62.329 61.300 -0.110 0.000 1.347 396 I CB -0.210 37.764 38.000 -0.043 0.000 1.044 396 I HN 0.083 nan 8.210 nan 0.000 0.408 397 N N 0.903 119.454 118.700 -0.248 0.000 2.331 397 N HA -0.066 4.672 4.740 -0.002 0.000 0.180 397 N C 1.805 176.978 175.510 -0.562 0.000 1.019 397 N CA 1.322 54.194 53.050 -0.296 0.000 0.881 397 N CB -0.305 38.099 38.487 -0.138 0.000 0.972 397 N HN 0.354 nan 8.380 nan 0.000 0.435 398 A N 1.001 123.314 122.820 -0.845 0.000 1.873 398 A HA 0.063 4.382 4.320 -0.002 0.000 0.215 398 A C 2.362 179.711 177.584 -0.391 0.000 1.186 398 A CA 1.763 53.392 52.037 -0.680 0.000 0.616 398 A CB -0.818 17.863 19.000 -0.531 0.000 0.823 398 A HN 0.282 nan 8.150 nan 0.000 0.442 399 A N -0.091 122.483 122.820 -0.409 0.000 1.877 399 A HA -0.073 4.246 4.320 -0.002 0.000 0.216 399 A C 2.190 179.314 177.584 -0.766 0.000 1.186 399 A CA 1.541 53.208 52.037 -0.616 0.000 0.620 399 A CB -0.707 18.035 19.000 -0.430 0.000 0.822 399 A HN 0.471 nan 8.150 nan 0.000 0.443 400 L N -1.202 119.813 121.223 -0.348 0.000 1.990 400 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 400 L C 2.933 179.751 176.870 -0.087 0.000 1.072 400 L CA 1.459 56.225 54.840 -0.124 0.000 0.755 400 L CB -0.571 41.481 42.059 -0.012 0.000 0.889 400 L HN 0.302 nan 8.230 nan 0.000 0.432 401 R N 0.106 120.567 120.500 -0.065 0.000 2.096 401 R HA -0.180 4.159 4.340 -0.002 0.000 0.240 401 R C 2.272 178.566 176.300 -0.010 0.000 1.139 401 R CA 1.713 57.833 56.100 0.035 0.000 0.952 401 R CB -0.944 29.447 30.300 0.152 0.000 0.854 401 R HN 0.421 nan 8.270 nan 0.000 0.436 402 A N 0.151 122.880 122.820 -0.151 0.000 1.978 402 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 402 A C 1.508 179.118 177.584 0.042 0.000 1.170 402 A CA 1.219 53.177 52.037 -0.130 0.000 0.636 402 A CB -0.458 18.358 19.000 -0.307 0.000 0.810 402 A HN 0.218 nan 8.150 nan 0.000 0.448 403 F N -0.671 119.303 119.950 0.040 0.000 2.765 403 F HA 0.365 4.891 4.527 -0.002 0.000 0.302 403 F C 1.818 177.638 175.800 0.034 0.000 1.111 403 F CA -0.413 57.607 58.000 0.032 0.000 1.359 403 F CB -0.858 38.156 39.000 0.023 0.000 1.097 403 F HN 0.329 nan 8.300 nan 0.000 0.577 404 G N 0.910 109.820 108.800 0.185 0.000 2.176 404 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.252 404 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.252 404 G C 0.489 175.459 174.900 0.117 0.000 1.024 404 G CA 0.165 45.341 45.100 0.128 0.000 0.755 404 G HN 0.380 nan 8.290 nan 0.000 0.507 405 K N -0.663 119.815 120.400 0.130 0.000 2.288 405 K HA 0.581 4.899 4.320 -0.002 0.000 0.234 405 K C -0.151 176.501 176.600 0.086 0.000 1.037 405 K CA -0.971 55.381 56.287 0.108 0.000 0.914 405 K CB 0.853 33.433 32.500 0.134 0.000 1.197 405 K HN 0.020 nan 8.250 nan 0.000 0.471 406 E N 2.072 122.317 120.200 0.075 0.000 2.227 406 E HA 0.254 4.602 4.350 -0.002 0.000 0.282 406 E C -2.348 174.301 176.600 0.081 0.000 1.015 406 E CA -2.119 54.323 56.400 0.069 0.000 0.823 406 E CB 0.894 30.627 29.700 0.056 0.000 1.081 406 E HN 0.257 nan 8.360 nan 0.000 0.396 407 P HA 0.135 nan 4.420 nan 0.000 0.269 407 P C -0.062 177.318 177.300 0.133 0.000 1.215 407 P CA -0.004 63.173 63.100 0.128 0.000 0.780 407 P CB 0.487 32.306 31.700 0.199 0.000 0.898 408 I N 0.114 120.767 120.570 0.138 0.000 3.217 408 I HA 0.783 4.952 4.170 -0.002 0.000 0.308 408 I C -0.980 175.287 176.117 0.250 0.000 1.091 408 I CA -1.263 60.132 61.300 0.159 0.000 1.013 408 I CB 1.966 40.006 38.000 0.068 0.000 1.250 408 I HN 0.431 nan 8.210 nan 0.000 0.496 409 Y N 0.375 120.707 120.300 0.054 0.000 2.638 409 Y HA 0.713 5.262 4.550 -0.002 0.000 0.335 409 Y C -2.139 173.792 175.900 0.050 0.000 1.155 409 Y CA -1.413 56.725 58.100 0.063 0.000 1.046 409 Y CB 1.280 39.782 38.460 0.069 0.000 1.303 409 Y HN 0.495 nan 8.280 nan 0.000 0.460 410 L N 4.221 125.416 121.223 -0.046 0.000 2.265 410 L HA 0.544 4.882 4.340 -0.002 0.000 0.289 410 L C -0.065 176.732 176.870 -0.122 0.000 1.033 410 L CA -0.790 53.958 54.840 -0.154 0.000 0.814 410 L CB 1.229 43.284 42.059 -0.006 0.000 1.203 410 L HN 0.667 nan 8.230 nan 0.000 0.423 411 R N 2.446 122.776 120.500 -0.283 0.000 2.538 411 R HA -0.023 4.316 4.340 -0.002 0.000 0.282 411 R C 1.314 177.612 176.300 -0.002 0.000 1.009 411 R CA -0.079 55.974 56.100 -0.079 0.000 1.063 411 R CB 0.577 30.803 30.300 -0.124 0.000 0.945 411 R HN 0.619 nan 8.270 nan 0.000 0.414 412 R N 1.643 122.179 120.500 0.060 0.000 2.241 412 R HA -0.122 4.217 4.340 -0.002 0.000 0.224 412 R C 0.340 176.633 176.300 -0.012 0.000 1.101 412 R CA 1.749 57.867 56.100 0.030 0.000 0.995 412 R CB -0.135 30.199 30.300 0.057 0.000 0.870 412 R HN 0.601 nan 8.270 nan 0.000 0.463 413 D N 0.035 120.389 120.400 -0.077 0.000 2.328 413 D HA -0.049 4.590 4.640 -0.002 0.000 0.226 413 D C 0.731 176.899 176.300 -0.220 0.000 1.066 413 D CA 0.301 54.113 54.000 -0.312 0.000 0.861 413 D CB 0.386 40.806 40.800 -0.634 0.000 0.912 413 D HN 0.506 nan 8.370 nan 0.000 0.521 414 E N -0.859 119.312 120.200 -0.049 0.000 2.536 414 E HA 0.137 4.486 4.350 -0.002 0.000 0.220 414 E C -0.349 176.261 176.600 0.016 0.000 0.876 414 E CA -0.021 56.420 56.400 0.067 0.000 1.190 414 E CB 0.913 30.638 29.700 0.042 0.000 1.191 414 E HN 0.228 nan 8.360 nan 0.000 0.557 415 S N -1.636 114.065 115.700 0.002 0.000 2.565 415 S HA 0.223 4.691 4.470 -0.002 0.000 0.269 415 S C -0.367 174.259 174.600 0.045 0.000 1.153 415 S CA -0.749 57.467 58.200 0.026 0.000 0.835 415 S CB 0.570 63.792 63.200 0.037 0.000 1.122 415 S HN 0.057 nan 8.310 nan 0.000 0.462 416 Y N 1.370 121.688 120.300 0.030 0.000 2.439 416 Y HA 0.251 4.800 4.550 -0.002 0.000 0.292 416 Y C 1.847 177.790 175.900 0.071 0.000 1.130 416 Y CA 1.056 59.190 58.100 0.056 0.000 1.254 416 Y CB -0.228 38.258 38.460 0.045 0.000 1.000 416 Y HN 0.705 nan 8.280 nan 0.000 0.554 417 I N -1.305 119.397 120.570 0.220 0.000 2.315 417 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 417 I C 2.561 178.752 176.117 0.124 0.000 1.117 417 I CA 1.336 62.736 61.300 0.166 0.000 1.404 417 I CB -0.837 37.238 38.000 0.125 0.000 1.071 417 I HN 0.249 nan 8.210 nan 0.000 0.419 418 G N 0.633 109.488 108.800 0.091 0.000 2.418 418 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.217 418 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.217 418 G C 1.720 176.661 174.900 0.067 0.000 1.158 418 G CA 0.737 45.885 45.100 0.080 0.000 0.771 418 G HN 0.218 nan 8.290 nan 0.000 0.545 419 V N 1.235 121.162 119.914 0.021 0.000 2.255 419 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 419 V C 2.699 178.826 176.094 0.054 0.000 1.051 419 V CA 2.357 64.651 62.300 -0.011 0.000 1.018 419 V CB -0.526 31.169 31.823 -0.212 0.000 0.641 419 V HN 0.538 nan 8.190 nan 0.000 0.445 420 M N -0.254 119.416 119.600 0.118 0.000 2.065 420 M HA -0.221 4.257 4.480 -0.002 0.000 0.259 420 M C 2.154 178.363 176.300 -0.151 0.000 1.069 420 M CA 2.284 57.600 55.300 0.026 0.000 1.110 420 M CB -0.339 32.355 32.600 0.156 0.000 1.328 420 M HN 0.237 nan 8.290 nan 0.000 0.405 421 I N 0.340 120.898 120.570 -0.021 0.000 2.286 421 I HA -0.289 3.879 4.170 -0.002 0.000 0.248 421 I C 1.976 178.096 176.117 0.006 0.000 1.115 421 I CA 1.778 63.076 61.300 -0.003 0.000 1.392 421 I CB -0.715 37.333 38.000 0.080 0.000 1.065 421 I HN 0.477 nan 8.210 nan 0.000 0.418 422 D N 1.024 121.445 120.400 0.035 0.000 2.097 422 D HA -0.218 4.421 4.640 -0.002 0.000 0.195 422 D C 1.761 178.074 176.300 0.021 0.000 0.989 422 D CA 1.439 55.470 54.000 0.051 0.000 0.827 422 D CB 0.086 40.929 40.800 0.071 0.000 0.966 422 D HN 0.173 nan 8.370 nan 0.000 0.456 423 D N -0.216 120.175 120.400 -0.016 0.000 2.117 423 D HA -0.112 4.526 4.640 -0.002 0.000 0.197 423 D C 2.302 178.569 176.300 -0.055 0.000 0.987 423 D CA 0.522 54.516 54.000 -0.009 0.000 0.829 423 D CB -0.273 40.558 40.800 0.051 0.000 0.961 423 D HN 0.320 nan 8.370 nan 0.000 0.460 424 L N 0.656 121.770 121.223 -0.181 0.000 1.989 424 L HA -0.169 4.170 4.340 -0.002 0.000 0.211 424 L C 2.596 179.454 176.870 -0.019 0.000 1.071 424 L CA 1.800 56.557 54.840 -0.139 0.000 0.749 424 L CB -0.846 41.102 42.059 -0.184 0.000 0.890 424 L HN 0.160 nan 8.230 nan 0.000 0.431 425 T N -5.958 108.600 114.554 0.007 0.000 3.088 425 T HA -0.026 4.322 4.350 -0.002 0.000 0.259 425 T C 1.500 176.300 174.700 0.166 0.000 1.122 425 T CA 1.120 63.248 62.100 0.046 0.000 1.095 425 T CB -0.018 68.876 68.868 0.043 0.000 0.930 425 T HN 0.187 nan 8.240 nan 0.000 0.508 426 T N 0.779 115.436 114.554 0.171 0.000 3.018 426 T HA 0.237 4.586 4.350 -0.002 0.000 0.246 426 T C 1.737 176.566 174.700 0.216 0.000 1.026 426 T CA -0.037 62.196 62.100 0.222 0.000 1.081 426 T CB 0.249 69.156 68.868 0.065 0.000 0.970 426 T HN 0.184 nan 8.240 nan 0.000 0.475 427 K N 0.725 121.216 120.400 0.152 0.000 2.313 427 K HA 0.392 4.710 4.320 -0.002 0.000 0.197 427 K C 1.300 177.999 176.600 0.165 0.000 1.061 427 K CA 0.607 56.973 56.287 0.132 0.000 0.980 427 K CB 0.106 32.662 32.500 0.094 0.000 0.888 427 K HN 0.432 nan 8.250 nan 0.000 0.502 428 G N 1.252 110.134 108.800 0.136 0.000 2.796 428 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.571 428 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.571 428 G C -0.508 174.460 174.900 0.114 0.000 1.370 428 G CA -0.353 44.805 45.100 0.098 0.000 0.856 428 G HN 0.320 nan 8.290 nan 0.000 0.538 429 V N -4.218 115.775 119.914 0.132 0.000 2.841 429 V HA 0.897 5.016 4.120 -0.002 0.000 0.310 429 V C 0.484 176.724 176.094 0.243 0.000 1.090 429 V CA 0.476 62.898 62.300 0.204 0.000 0.930 429 V CB 1.558 33.562 31.823 0.303 0.000 1.014 429 V HN 1.329 nan 8.190 nan 0.000 0.425 430 T N 2.169 116.831 114.554 0.180 0.000 2.990 430 T HA 0.286 4.634 4.350 -0.002 0.000 0.249 430 T C 0.278 175.012 174.700 0.057 0.000 1.039 430 T CA 1.132 63.318 62.100 0.143 0.000 1.036 430 T CB -0.133 68.773 68.868 0.063 0.000 0.994 430 T HN 1.001 nan 8.240 nan 0.000 0.489 431 E N 0.358 120.459 120.200 -0.165 0.000 2.454 431 E HA 0.437 4.786 4.350 -0.002 0.000 0.279 431 E C -3.295 172.816 176.600 -0.816 0.000 1.029 431 E CA -2.624 53.332 56.400 -0.739 0.000 0.831 431 E CB 0.818 30.304 29.700 -0.357 0.000 1.405 431 E HN -0.192 nan 8.360 nan 0.000 0.463 432 P HA -0.041 nan 4.420 nan 0.000 0.263 432 P C -1.369 175.878 177.300 -0.088 0.000 1.195 432 P CA 0.213 63.128 63.100 -0.308 0.000 0.762 432 P CB -0.113 31.488 31.700 -0.165 0.000 0.799 433 Y N 4.856 125.122 120.300 -0.056 0.000 2.377 433 Y HA 0.236 4.784 4.550 -0.002 0.000 0.330 433 Y C 0.466 176.270 175.900 -0.160 0.000 1.108 433 Y CA 0.177 58.221 58.100 -0.092 0.000 1.308 433 Y CB 0.615 39.070 38.460 -0.009 0.000 1.216 433 Y HN 0.294 nan 8.280 nan 0.000 0.518 434 R N 6.309 126.324 120.500 -0.809 0.000 2.621 434 R HA 0.299 4.637 4.340 -0.002 0.000 0.292 434 R C 0.510 176.226 176.300 -0.973 0.000 0.969 434 R CA -0.800 54.834 56.100 -0.776 0.000 0.887 434 R CB 1.485 31.134 30.300 -1.084 0.000 1.180 434 R HN 0.844 nan 8.270 nan 0.000 0.450 435 L N 2.231 123.183 121.223 -0.452 0.000 2.261 435 L HA -0.192 4.147 4.340 -0.002 0.000 0.216 435 L C 1.810 178.550 176.870 -0.215 0.000 1.114 435 L CA 1.658 56.367 54.840 -0.217 0.000 0.777 435 L CB -0.291 41.721 42.059 -0.079 0.000 0.910 435 L HN 0.677 nan 8.230 nan 0.000 0.440 436 F N -1.840 117.964 119.950 -0.243 0.000 2.748 436 F HA 0.016 4.541 4.527 -0.002 0.000 0.299 436 F C 2.175 177.875 175.800 -0.166 0.000 1.154 436 F CA 0.638 58.522 58.000 -0.193 0.000 1.446 436 F CB -0.942 37.927 39.000 -0.218 0.000 1.112 436 F HN -0.005 nan 8.300 nan 0.000 0.584 437 T N -2.077 112.203 114.554 -0.457 0.000 3.060 437 T HA 0.161 4.509 4.350 -0.002 0.000 0.249 437 T C 0.841 175.470 174.700 -0.117 0.000 1.079 437 T CA 0.196 62.129 62.100 -0.278 0.000 1.013 437 T CB -0.745 67.815 68.868 -0.515 0.000 0.975 437 T HN 0.306 nan 8.240 nan 0.000 0.518 438 S N 1.187 116.856 115.700 -0.050 0.000 2.592 438 S HA 0.506 4.974 4.470 -0.002 0.000 0.271 438 S C -0.234 174.446 174.600 0.133 0.000 1.326 438 S CA -0.968 57.303 58.200 0.118 0.000 1.024 438 S CB 0.841 64.223 63.200 0.303 0.000 0.921 438 S HN 0.452 nan 8.310 nan 0.000 0.527 439 R N 1.191 121.740 120.500 0.083 0.000 2.358 439 R HA 0.352 4.691 4.340 -0.002 0.000 0.309 439 R C -0.729 175.574 176.300 0.005 0.000 1.026 439 R CA -0.178 55.956 56.100 0.057 0.000 0.909 439 R CB 1.650 31.978 30.300 0.047 0.000 1.153 439 R HN 0.715 nan 8.270 nan 0.000 0.515 440 S N 1.281 116.960 115.700 -0.035 0.000 2.474 440 S HA 0.036 4.504 4.470 -0.002 0.000 0.276 440 S C 0.924 175.527 174.600 0.006 0.000 1.227 440 S CA -0.387 57.770 58.200 -0.073 0.000 1.050 440 S CB 0.956 64.040 63.200 -0.195 0.000 0.939 440 S HN 0.523 nan 8.310 nan 0.000 0.490 441 E N 3.622 123.836 120.200 0.023 0.000 2.511 441 E HA 0.096 4.444 4.350 -0.002 0.000 0.196 441 E C -0.659 175.785 176.600 -0.261 0.000 1.066 441 E CA 0.763 57.100 56.400 -0.106 0.000 0.871 441 E CB 0.032 29.647 29.700 -0.142 0.000 0.863 441 E HN 0.787 nan 8.360 nan 0.000 0.520 442 Y N -0.477 119.837 120.300 0.022 0.000 2.634 442 Y HA 0.195 4.744 4.550 -0.002 0.000 0.292 442 Y C 1.115 177.059 175.900 0.073 0.000 0.996 442 Y CA -0.520 57.622 58.100 0.069 0.000 1.165 442 Y CB 0.179 38.708 38.460 0.116 0.000 1.194 442 Y HN -0.004 nan 8.280 nan 0.000 0.585 443 R N -0.537 120.038 120.500 0.125 0.000 2.193 443 R HA -0.105 4.234 4.340 -0.002 0.000 0.229 443 R C 0.751 177.088 176.300 0.061 0.000 1.110 443 R CA 1.523 57.680 56.100 0.096 0.000 0.988 443 R CB -0.422 29.918 30.300 0.066 0.000 0.871 443 R HN 0.440 nan 8.270 nan 0.000 0.458 444 L N -0.622 120.647 121.223 0.077 0.000 2.341 444 L HA 0.012 4.350 4.340 -0.002 0.000 0.214 444 L C 2.062 178.987 176.870 0.091 0.000 1.115 444 L CA 0.554 55.404 54.840 0.018 0.000 0.820 444 L CB -0.213 41.880 42.059 0.058 0.000 0.944 444 L HN 0.150 nan 8.230 nan 0.000 0.452 445 Y N 0.415 120.755 120.300 0.067 0.000 2.436 445 Y HA 0.222 4.770 4.550 -0.002 0.000 0.288 445 Y C 1.257 177.185 175.900 0.047 0.000 1.112 445 Y CA 0.013 58.156 58.100 0.071 0.000 1.220 445 Y CB 0.336 38.870 38.460 0.124 0.000 1.073 445 Y HN -0.076 nan 8.280 nan 0.000 0.552 446 I N 4.006 124.556 120.570 -0.033 0.000 2.206 446 I HA 0.200 4.368 4.170 -0.002 0.000 0.292 446 I C -0.236 175.853 176.117 -0.046 0.000 1.156 446 I CA 0.064 61.297 61.300 -0.113 0.000 1.356 446 I CB -0.299 37.720 38.000 0.032 0.000 1.494 446 I HN 0.072 nan 8.210 nan 0.000 0.601 447 R N 2.497 122.919 120.500 -0.129 0.000 2.705 447 R HA 0.313 4.652 4.340 -0.002 0.000 0.246 447 R C 0.934 177.158 176.300 -0.127 0.000 1.142 447 R CA -0.735 55.298 56.100 -0.110 0.000 1.114 447 R CB 0.602 30.821 30.300 -0.136 0.000 1.256 447 R HN 0.305 nan 8.270 nan 0.000 0.536 448 Q N 0.446 120.155 119.800 -0.151 0.000 2.172 448 Q HA -0.135 4.203 4.340 -0.002 0.000 0.200 448 Q C 0.691 176.503 176.000 -0.313 0.000 0.964 448 Q CA 2.085 57.746 55.803 -0.236 0.000 0.855 448 Q CB -0.377 28.208 28.738 -0.256 0.000 0.918 448 Q HN 0.791 nan 8.270 nan 0.000 0.444 449 D N 0.454 120.749 120.400 -0.174 0.000 2.355 449 D HA -0.120 4.519 4.640 -0.002 0.000 0.218 449 D C 0.605 176.981 176.300 0.126 0.000 1.004 449 D CA 0.779 54.758 54.000 -0.035 0.000 0.880 449 D CB -0.272 40.581 40.800 0.088 0.000 0.911 449 D HN 0.687 nan 8.370 nan 0.000 0.528 450 N N -0.929 117.769 118.700 -0.003 0.000 2.299 450 N HA 0.289 5.028 4.740 -0.002 0.000 0.246 450 N C 1.276 176.744 175.510 -0.071 0.000 1.254 450 N CA -0.197 52.864 53.050 0.017 0.000 0.879 450 N CB 0.741 39.208 38.487 -0.034 0.000 1.214 450 N HN 0.103 nan 8.380 nan 0.000 0.510 451 A N 1.088 123.854 122.820 -0.090 0.000 1.933 451 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 451 A C 2.100 179.642 177.584 -0.071 0.000 1.175 451 A CA 0.873 52.860 52.037 -0.084 0.000 0.628 451 A CB -0.463 18.493 19.000 -0.074 0.000 0.814 451 A HN 0.394 nan 8.150 nan 0.000 0.444 452 I N -0.140 120.352 120.570 -0.130 0.000 2.286 452 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 452 I C 2.061 178.092 176.117 -0.144 0.000 1.115 452 I CA 1.341 62.475 61.300 -0.277 0.000 1.392 452 I CB -0.185 37.257 38.000 -0.931 0.000 1.065 452 I HN 0.335 nan 8.210 nan 0.000 0.418 453 L N -0.535 120.640 121.223 -0.079 0.000 2.240 453 L HA -0.037 4.302 4.340 -0.002 0.000 0.211 453 L C 2.479 179.374 176.870 0.041 0.000 1.106 453 L CA 0.710 55.559 54.840 0.015 0.000 0.793 453 L CB -0.538 41.559 42.059 0.063 0.000 0.927 453 L HN 0.126 nan 8.230 nan 0.000 0.446 454 R N -0.172 120.322 120.500 -0.011 0.000 2.161 454 R HA 0.095 4.434 4.340 -0.002 0.000 0.213 454 R C 1.608 177.923 176.300 0.026 0.000 1.055 454 R CA 0.780 56.880 56.100 -0.001 0.000 0.996 454 R CB 0.172 30.401 30.300 -0.119 0.000 0.901 454 R HN 0.311 nan 8.270 nan 0.000 0.456 455 L N -1.069 120.169 121.223 0.025 0.000 2.878 455 L HA 0.332 4.671 4.340 -0.002 0.000 0.253 455 L C 2.015 178.922 176.870 0.063 0.000 1.135 455 L CA -0.061 54.802 54.840 0.038 0.000 0.943 455 L CB 0.314 42.395 42.059 0.036 0.000 1.307 455 L HN 0.039 nan 8.230 nan 0.000 0.545 456 A N 0.988 123.872 122.820 0.107 0.000 1.940 456 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 456 A C 2.299 179.906 177.584 0.039 0.000 1.176 456 A CA 2.154 54.299 52.037 0.180 0.000 0.631 456 A CB -0.302 18.892 19.000 0.324 0.000 0.814 456 A HN 0.334 nan 8.150 nan 0.000 0.446 457 K N -0.780 119.631 120.400 0.020 0.000 2.026 457 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 457 K C 1.900 178.370 176.600 -0.217 0.000 1.048 457 K CA 1.618 57.768 56.287 -0.228 0.000 0.929 457 K CB -0.313 32.175 32.500 -0.019 0.000 0.713 457 K HN 0.350 nan 8.250 nan 0.000 0.439 458 L N 0.710 121.879 121.223 -0.090 0.000 2.083 458 L HA -0.018 4.321 4.340 -0.002 0.000 0.209 458 L C 2.084 178.910 176.870 -0.073 0.000 1.083 458 L CA 2.285 57.082 54.840 -0.071 0.000 0.752 458 L CB -1.009 41.028 42.059 -0.037 0.000 0.899 458 L HN 0.294 nan 8.230 nan 0.000 0.433 459 G N -0.809 107.960 108.800 -0.052 0.000 2.440 459 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.218 459 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.218 459 G C 1.751 176.600 174.900 -0.084 0.000 1.154 459 G CA 0.881 45.963 45.100 -0.030 0.000 0.767 459 G HN 0.383 nan 8.290 nan 0.000 0.552 460 R N 0.997 121.387 120.500 -0.183 0.000 2.073 460 R HA 0.008 4.346 4.340 -0.002 0.000 0.229 460 R C 2.339 178.530 176.300 -0.183 0.000 1.120 460 R CA 1.867 57.825 56.100 -0.235 0.000 0.967 460 R CB -0.866 29.102 30.300 -0.554 0.000 0.862 460 R HN 0.512 nan 8.270 nan 0.000 0.436 461 E N 0.057 120.141 120.200 -0.194 0.000 2.118 461 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 461 E C 1.612 178.177 176.600 -0.059 0.000 0.992 461 E CA 1.546 57.877 56.400 -0.115 0.000 0.804 461 E CB -0.136 29.505 29.700 -0.099 0.000 0.741 461 E HN 0.450 nan 8.360 nan 0.000 0.458 462 L N -0.883 120.311 121.223 -0.047 0.000 2.395 462 L HA 0.119 4.458 4.340 -0.002 0.000 0.218 462 L C 1.732 178.600 176.870 -0.003 0.000 1.130 462 L CA 0.609 55.443 54.840 -0.010 0.000 0.826 462 L CB 0.105 42.161 42.059 -0.004 0.000 0.941 462 L HN 0.501 nan 8.230 nan 0.000 0.451 463 G N -0.623 108.159 108.800 -0.030 0.000 2.176 463 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.232 463 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.232 463 G C 0.831 175.711 174.900 -0.033 0.000 0.986 463 G CA 0.242 45.326 45.100 -0.027 0.000 0.643 463 G HN 0.245 nan 8.290 nan 0.000 0.522 464 L N -0.302 120.901 121.223 -0.035 0.000 2.156 464 L HA 0.272 4.611 4.340 -0.002 0.000 0.208 464 L C 1.591 178.410 176.870 -0.086 0.000 1.095 464 L CA 0.792 55.607 54.840 -0.041 0.000 0.770 464 L CB -0.206 41.842 42.059 -0.019 0.000 0.914 464 L HN 0.226 nan 8.230 nan 0.000 0.439 465 L N -0.358 120.808 121.223 -0.096 0.000 2.343 465 L HA 0.255 4.594 4.340 -0.002 0.000 0.275 465 L C 0.684 177.483 176.870 -0.118 0.000 1.056 465 L CA -0.469 54.276 54.840 -0.157 0.000 0.804 465 L CB 1.749 43.747 42.059 -0.103 0.000 1.203 465 L HN 0.112 nan 8.230 nan 0.000 0.440 466 S N 0.273 115.885 115.700 -0.147 0.000 2.655 466 S HA 0.081 4.550 4.470 -0.002 0.000 0.265 466 S C 0.851 175.442 174.600 -0.017 0.000 1.240 466 S CA -0.406 57.745 58.200 -0.081 0.000 0.986 466 S CB 1.244 64.387 63.200 -0.094 0.000 0.985 466 S HN 0.773 nan 8.310 nan 0.000 0.562 467 E N 0.260 120.465 120.200 0.009 0.000 2.110 467 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 467 E C 1.788 178.432 176.600 0.074 0.000 0.988 467 E CA 1.240 57.675 56.400 0.059 0.000 0.804 467 E CB -0.155 29.569 29.700 0.039 0.000 0.745 467 E HN 0.816 nan 8.360 nan 0.000 0.458 468 E N 0.049 120.268 120.200 0.032 0.000 2.072 468 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 468 E C 2.262 178.900 176.600 0.063 0.000 0.985 468 E CA 1.022 57.444 56.400 0.037 0.000 0.801 468 E CB 0.078 29.785 29.700 0.012 0.000 0.750 468 E HN 0.344 nan 8.360 nan 0.000 0.452 469 Q N -0.356 119.446 119.800 0.005 0.000 2.061 469 Q HA -0.219 4.119 4.340 -0.002 0.000 0.204 469 Q C 2.013 178.175 176.000 0.270 0.000 0.984 469 Q CA 1.524 57.325 55.803 -0.003 0.000 0.846 469 Q CB -0.295 28.121 28.738 -0.538 0.000 0.902 469 Q HN 0.333 nan 8.270 nan 0.000 0.421 470 Y N 1.678 122.028 120.300 0.082 0.000 2.352 470 Y HA -0.180 4.368 4.550 -0.002 0.000 0.292 470 Y C 2.220 178.195 175.900 0.126 0.000 1.136 470 Y CA 1.317 59.496 58.100 0.132 0.000 1.227 470 Y CB -0.027 38.475 38.460 0.070 0.000 0.991 470 Y HN -0.055 nan 8.280 nan 0.000 0.545 471 K N -0.292 120.138 120.400 0.050 0.000 2.097 471 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 471 K C 2.050 178.631 176.600 -0.032 0.000 1.049 471 K CA 1.526 57.791 56.287 -0.036 0.000 0.933 471 K CB -0.460 32.055 32.500 0.025 0.000 0.717 471 K HN 0.362 nan 8.250 nan 0.000 0.442 472 L N 0.820 122.084 121.223 0.070 0.000 2.046 472 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 472 L C 1.928 178.841 176.870 0.071 0.000 1.077 472 L CA 1.464 56.362 54.840 0.095 0.000 0.747 472 L CB -0.428 41.752 42.059 0.201 0.000 0.896 472 L HN 0.016 nan 8.230 nan 0.000 0.432 473 V N -0.149 119.820 119.914 0.092 0.000 2.295 473 V HA -0.319 3.799 4.120 -0.002 0.000 0.246 473 V C 2.610 178.632 176.094 -0.121 0.000 1.049 473 V CA 2.225 64.536 62.300 0.017 0.000 1.024 473 V CB -0.765 31.093 31.823 0.058 0.000 0.648 473 V HN 0.453 nan 8.190 nan 0.000 0.447 474 K N -0.510 119.698 120.400 -0.319 0.000 2.103 474 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 474 K C 2.336 178.871 176.600 -0.108 0.000 1.048 474 K CA 1.377 57.501 56.287 -0.272 0.000 0.930 474 K CB -0.201 32.081 32.500 -0.364 0.000 0.716 474 K HN 0.346 nan 8.250 nan 0.000 0.444 475 E N 1.139 121.291 120.200 -0.080 0.000 2.017 475 E HA -0.163 4.185 4.350 -0.002 0.000 0.193 475 E C 2.042 178.631 176.600 -0.018 0.000 0.997 475 E CA 1.265 57.642 56.400 -0.038 0.000 0.804 475 E CB -0.203 29.478 29.700 -0.032 0.000 0.757 475 E HN 0.233 nan 8.360 nan 0.000 0.448 476 L N 0.521 121.731 121.223 -0.021 0.000 2.043 476 L HA -0.209 4.129 4.340 -0.002 0.000 0.212 476 L C 2.680 179.590 176.870 0.067 0.000 1.075 476 L CA 1.632 56.477 54.840 0.008 0.000 0.752 476 L CB -0.521 41.582 42.059 0.073 0.000 0.891 476 L HN 0.194 nan 8.230 nan 0.000 0.432 477 E N 0.246 120.480 120.200 0.058 0.000 2.118 477 E HA -0.257 4.091 4.350 -0.002 0.000 0.195 477 E C 2.386 179.022 176.600 0.059 0.000 0.992 477 E CA 1.109 57.548 56.400 0.066 0.000 0.804 477 E CB 0.078 29.801 29.700 0.038 0.000 0.741 477 E HN 0.267 nan 8.360 nan 0.000 0.458 478 R N 0.194 120.716 120.500 0.037 0.000 2.062 478 R HA -0.102 4.236 4.340 -0.002 0.000 0.229 478 R C 2.139 178.475 176.300 0.061 0.000 1.128 478 R CA 1.508 57.628 56.100 0.034 0.000 0.960 478 R CB 0.016 30.322 30.300 0.009 0.000 0.855 478 R HN 0.203 nan 8.270 nan 0.000 0.432 479 E N 0.330 120.581 120.200 0.084 0.000 2.085 479 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 479 E C 2.035 178.807 176.600 0.286 0.000 0.994 479 E CA 1.516 58.020 56.400 0.173 0.000 0.801 479 E CB -0.128 29.683 29.700 0.187 0.000 0.743 479 E HN 0.374 nan 8.360 nan 0.000 0.453 480 I N 1.291 121.978 120.570 0.195 0.000 2.163 480 I HA -0.272 3.896 4.170 -0.002 0.000 0.243 480 I C 2.396 178.633 176.117 0.199 0.000 1.085 480 I CA 1.059 62.472 61.300 0.188 0.000 1.347 480 I CB -0.220 37.839 38.000 0.098 0.000 1.044 480 I HN 0.052 nan 8.210 nan 0.000 0.408 481 E N 0.920 121.201 120.200 0.135 0.000 2.150 481 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 481 E C 2.061 178.714 176.600 0.089 0.000 0.985 481 E CA 0.981 57.444 56.400 0.106 0.000 0.814 481 E CB -0.086 29.657 29.700 0.071 0.000 0.752 481 E HN 0.475 nan 8.360 nan 0.000 0.466 482 K N -0.396 120.040 120.400 0.060 0.000 1.973 482 K HA -0.166 4.153 4.320 -0.002 0.000 0.212 482 K C 2.132 178.705 176.600 -0.046 0.000 1.047 482 K CA 1.602 57.852 56.287 -0.062 0.000 0.937 482 K CB -0.382 31.991 32.500 -0.211 0.000 0.721 482 K HN 0.128 nan 8.250 nan 0.000 0.440 483 W N 1.730 123.016 121.300 -0.024 0.000 2.325 483 W HA -0.194 4.465 4.660 -0.002 0.000 0.299 483 W C 2.133 178.657 176.519 0.007 0.000 1.215 483 W CA 1.146 58.448 57.345 -0.072 0.000 1.244 483 W CB -0.140 29.285 29.460 -0.059 0.000 1.140 483 W HN 0.127 nan 8.180 nan 0.000 0.523 484 K N -0.130 120.451 120.400 0.301 0.000 2.026 484 K HA -0.171 4.147 4.320 -0.002 0.000 0.208 484 K C 1.811 178.510 176.600 0.165 0.000 1.048 484 K CA 1.451 57.887 56.287 0.249 0.000 0.929 484 K CB -0.332 32.278 32.500 0.183 0.000 0.713 484 K HN 0.046 nan 8.250 nan 0.000 0.439 485 E N 0.251 120.519 120.200 0.114 0.000 2.150 485 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 485 E C 1.808 178.450 176.600 0.070 0.000 0.985 485 E CA 0.795 57.237 56.400 0.071 0.000 0.814 485 E CB -0.161 29.567 29.700 0.046 0.000 0.752 485 E HN 0.242 nan 8.360 nan 0.000 0.466 486 F N 0.795 120.681 119.950 -0.106 0.000 2.098 486 F HA -0.200 4.326 4.527 -0.002 0.000 0.294 486 F C 1.937 177.693 175.800 -0.073 0.000 1.107 486 F CA 1.180 59.077 58.000 -0.171 0.000 1.234 486 F CB -0.533 38.232 39.000 -0.392 0.000 1.002 486 F HN -0.087 nan 8.300 nan 0.000 0.472 487 Y N 0.850 121.075 120.300 -0.126 0.000 2.421 487 Y HA -0.076 4.472 4.550 -0.002 0.000 0.292 487 Y C 2.186 177.938 175.900 -0.246 0.000 1.136 487 Y CA 1.057 58.989 58.100 -0.280 0.000 1.255 487 Y CB -0.901 37.520 38.460 -0.064 0.000 0.991 487 Y HN 0.123 nan 8.280 nan 0.000 0.552 488 K N -0.595 119.806 120.400 0.002 0.000 2.418 488 K HA -0.013 4.306 4.320 -0.002 0.000 0.195 488 K C 1.825 178.383 176.600 -0.070 0.000 1.035 488 K CA 1.063 57.336 56.287 -0.024 0.000 1.003 488 K CB 0.064 32.572 32.500 0.013 0.000 0.793 488 K HN 0.282 nan 8.250 nan 0.000 0.494 489 S N -0.427 115.201 115.700 -0.120 0.000 2.512 489 S HA 0.097 4.566 4.470 -0.002 0.000 0.216 489 S C 0.361 174.865 174.600 -0.160 0.000 1.006 489 S CA -0.297 57.837 58.200 -0.110 0.000 0.915 489 S CB 0.328 63.489 63.200 -0.066 0.000 0.824 489 S HN -0.032 nan 8.310 nan 0.000 0.497 490 E N 2.826 122.856 120.200 -0.282 0.000 2.001 490 E HA 0.362 4.711 4.350 -0.002 0.000 0.279 490 E C -0.207 176.261 176.600 -0.220 0.000 1.045 490 E CA -0.243 55.996 56.400 -0.267 0.000 0.833 490 E CB 0.398 29.804 29.700 -0.490 0.000 1.077 490 E HN 0.254 nan 8.360 nan 0.000 0.397 491 R N 1.598 122.025 120.500 -0.122 0.000 2.560 491 R HA 0.542 4.880 4.340 -0.002 0.000 0.270 491 R C -0.600 175.619 176.300 -0.135 0.000 1.074 491 R CA -0.684 55.340 56.100 -0.126 0.000 1.140 491 R CB 1.201 31.451 30.300 -0.083 0.000 1.073 491 R HN 0.198 nan 8.270 nan 0.000 0.527 492 V N 1.014 120.804 119.914 -0.207 0.000 2.697 492 V HA 0.103 4.221 4.120 -0.002 0.000 0.300 492 V C -0.364 175.580 176.094 -0.251 0.000 1.115 492 V CA -0.972 61.157 62.300 -0.286 0.000 0.912 492 V CB 1.997 33.416 31.823 -0.673 0.000 1.024 492 V HN 0.925 nan 8.190 nan 0.000 0.431 493 S N 4.018 119.625 115.700 -0.155 0.000 2.499 493 S HA 0.764 5.233 4.470 -0.002 0.000 0.275 493 S C -0.465 174.098 174.600 -0.062 0.000 1.257 493 S CA -0.554 57.566 58.200 -0.133 0.000 1.050 493 S CB 1.433 64.585 63.200 -0.079 0.000 0.937 493 S HN 0.526 nan 8.310 nan 0.000 0.490 494 V N 1.744 121.605 119.914 -0.088 0.000 2.864 494 V HA 0.757 4.876 4.120 -0.002 0.000 0.314 494 V C 0.245 176.350 176.094 0.019 0.000 1.073 494 V CA -1.015 61.312 62.300 0.045 0.000 0.956 494 V CB 1.981 33.879 31.823 0.125 0.000 1.023 494 V HN 1.088 nan 8.190 nan 0.000 0.435 495 A N 2.888 125.752 122.820 0.073 0.000 2.923 495 A HA 0.529 4.848 4.320 -0.002 0.000 0.306 495 A C -0.161 177.462 177.584 0.066 0.000 1.542 495 A CA -0.250 51.816 52.037 0.049 0.000 1.225 495 A CB -0.309 18.722 19.000 0.051 0.000 1.147 495 A HN 0.685 nan 8.150 nan 0.000 0.542 496 V N 3.475 123.424 119.914 0.058 0.000 2.341 496 V HA 0.422 4.540 4.120 -0.002 0.000 0.248 496 V C 1.502 177.629 176.094 0.056 0.000 1.107 496 V CA 1.207 63.557 62.300 0.083 0.000 1.069 496 V CB -1.154 30.737 31.823 0.113 0.000 1.177 496 V HN 1.431 nan 8.190 nan 0.000 0.492 497 G N 5.350 114.181 108.800 0.052 0.000 2.720 497 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.293 497 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.293 497 G C 0.965 175.881 174.900 0.027 0.000 1.256 497 G CA 0.439 45.560 45.100 0.036 0.000 0.974 497 G HN 1.100 nan 8.290 nan 0.000 0.551 498 G N -0.014 108.798 108.800 0.021 0.000 2.784 498 G HA2 0.375 4.334 3.960 -0.002 0.000 0.208 498 G HA3 0.375 4.334 3.960 -0.002 0.000 0.208 498 G C 0.323 175.229 174.900 0.009 0.000 1.120 498 G CA 1.302 46.410 45.100 0.014 0.000 0.774 498 G HN 0.768 nan 8.290 nan 0.000 0.528 499 D N 0.794 121.199 120.400 0.009 0.000 2.175 499 D HA 0.392 5.031 4.640 -0.002 0.000 0.248 499 D C -0.590 175.701 176.300 -0.015 0.000 1.047 499 D CA 0.040 54.038 54.000 -0.003 0.000 0.883 499 D CB 1.744 42.543 40.800 -0.002 0.000 1.180 499 D HN -0.113 nan 8.370 nan 0.000 0.438 500 T N 3.684 118.217 114.554 -0.035 0.000 2.875 500 T HA 0.483 4.832 4.350 -0.002 0.000 0.284 500 T C 0.191 174.814 174.700 -0.128 0.000 0.995 500 T CA -0.623 61.439 62.100 -0.062 0.000 1.060 500 T CB 1.181 70.020 68.868 -0.048 0.000 0.967 500 T HN 0.246 nan 8.240 nan 0.000 0.476 501 R N 1.053 121.417 120.500 -0.227 0.000 2.808 501 R HA 0.611 4.950 4.340 -0.002 0.000 0.272 501 R C -0.902 175.082 176.300 -0.527 0.000 0.995 501 R CA -0.842 54.996 56.100 -0.438 0.000 0.917 501 R CB 2.088 31.947 30.300 -0.735 0.000 1.217 501 R HN 0.556 nan 8.270 nan 0.000 0.471 502 S N 1.685 117.067 115.700 -0.531 0.000 2.594 502 S HA 0.496 4.965 4.470 -0.002 0.000 0.322 502 S C -1.263 173.147 174.600 -0.317 0.000 1.085 502 S CA -0.500 57.486 58.200 -0.356 0.000 1.116 502 S CB 0.060 63.150 63.200 -0.183 0.000 0.979 502 S HN 0.449 nan 8.310 nan 0.000 0.465 503 Y N 2.362 122.576 120.300 -0.142 0.000 2.468 503 Y HA 0.451 5.000 4.550 -0.002 0.000 0.342 503 Y C 0.971 176.736 175.900 -0.226 0.000 1.021 503 Y CA -1.255 56.745 58.100 -0.166 0.000 1.079 503 Y CB 1.896 40.253 38.460 -0.172 0.000 1.226 503 Y HN 0.694 nan 8.280 nan 0.000 0.460 504 S N 0.172 115.862 115.700 -0.016 0.000 2.601 504 S HA 0.142 4.611 4.470 -0.002 0.000 0.271 504 S C 0.833 175.298 174.600 -0.225 0.000 1.305 504 S CA -0.799 57.318 58.200 -0.139 0.000 1.022 504 S CB 1.382 64.521 63.200 -0.101 0.000 0.940 504 S HN 0.540 nan 8.310 nan 0.000 0.525 505 V N 2.324 122.041 119.914 -0.329 0.000 2.324 505 V HA -0.236 3.882 4.120 -0.002 0.000 0.250 505 V C 2.987 178.898 176.094 -0.304 0.000 1.060 505 V CA 2.452 64.500 62.300 -0.420 0.000 1.042 505 V CB -1.839 29.667 31.823 -0.529 0.000 0.650 505 V HN 1.041 nan 8.190 nan 0.000 0.450 506 A N -0.425 122.294 122.820 -0.167 0.000 1.892 506 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 506 A C 2.393 179.902 177.584 -0.125 0.000 1.188 506 A CA 2.741 54.721 52.037 -0.094 0.000 0.631 506 A CB -1.070 17.921 19.000 -0.015 0.000 0.822 506 A HN 0.504 nan 8.150 nan 0.000 0.447 507 T N 0.246 114.712 114.554 -0.146 0.000 2.867 507 T HA -0.011 4.337 4.350 -0.002 0.000 0.268 507 T C 1.686 176.256 174.700 -0.217 0.000 1.057 507 T CA 1.168 63.158 62.100 -0.183 0.000 1.136 507 T CB -0.322 68.420 68.868 -0.210 0.000 0.874 507 T HN 0.370 nan 8.240 nan 0.000 0.466 508 L N 0.528 121.612 121.223 -0.232 0.000 2.275 508 L HA -0.034 4.305 4.340 -0.002 0.000 0.215 508 L C 2.364 179.195 176.870 -0.065 0.000 1.119 508 L CA 0.644 55.348 54.840 -0.228 0.000 0.790 508 L CB -0.449 41.328 42.059 -0.470 0.000 0.919 508 L HN 0.294 nan 8.230 nan 0.000 0.443 509 M N -1.447 118.092 119.600 -0.102 0.000 2.460 509 M HA -0.099 4.379 4.480 -0.002 0.000 0.263 509 M C 1.941 178.208 176.300 -0.055 0.000 1.071 509 M CA 1.299 56.563 55.300 -0.060 0.000 1.096 509 M CB -1.287 31.256 32.600 -0.095 0.000 1.408 509 M HN 0.053 nan 8.290 nan 0.000 0.463 510 T N 0.245 114.755 114.554 -0.073 0.000 3.107 510 T HA 0.238 4.587 4.350 -0.002 0.000 0.249 510 T C 1.108 175.777 174.700 -0.052 0.000 1.096 510 T CA 0.389 62.446 62.100 -0.072 0.000 1.012 510 T CB 0.035 68.837 68.868 -0.111 0.000 0.977 510 T HN 0.316 nan 8.240 nan 0.000 0.527 511 M N 1.122 120.715 119.600 -0.012 0.000 2.963 511 M HA 0.357 4.835 4.480 -0.002 0.000 0.350 511 M C -0.036 176.326 176.300 0.102 0.000 1.253 511 M CA -0.164 55.158 55.300 0.037 0.000 0.856 511 M CB -0.017 32.600 32.600 0.028 0.000 1.356 511 M HN 0.003 nan 8.290 nan 0.000 0.510 512 N N -0.657 118.065 118.700 0.037 0.000 2.818 512 N HA -0.200 4.538 4.740 -0.002 0.000 0.250 512 N C -1.366 174.102 175.510 -0.069 0.000 1.108 512 N CA 0.762 53.795 53.050 -0.028 0.000 0.745 512 N CB -1.320 37.125 38.487 -0.071 0.000 1.104 512 N HN 0.440 nan 8.380 nan 0.000 0.557 513 Y N 0.299 120.572 120.300 -0.045 0.000 2.387 513 Y HA 0.478 5.027 4.550 -0.002 0.000 0.336 513 Y C 1.076 176.939 175.900 -0.061 0.000 1.067 513 Y CA -0.379 57.701 58.100 -0.032 0.000 1.114 513 Y CB 1.371 39.825 38.460 -0.009 0.000 1.208 513 Y HN 0.042 nan 8.280 nan 0.000 0.458 514 T N -0.377 114.231 114.554 0.090 0.000 2.936 514 T HA 0.373 4.722 4.350 -0.002 0.000 0.282 514 T C 1.045 175.760 174.700 0.024 0.000 1.003 514 T CA -0.841 61.270 62.100 0.018 0.000 1.005 514 T CB 0.925 69.783 68.868 -0.016 0.000 1.097 514 T HN 0.662 nan 8.240 nan 0.000 0.532 515 L N 0.106 121.305 121.223 -0.040 0.000 2.083 515 L HA -0.085 4.253 4.340 -0.002 0.000 0.209 515 L C 2.257 179.135 176.870 0.014 0.000 1.083 515 L CA 1.476 56.276 54.840 -0.067 0.000 0.752 515 L CB -0.632 41.371 42.059 -0.093 0.000 0.899 515 L HN 0.697 nan 8.230 nan 0.000 0.433 516 D N -0.045 120.361 120.400 0.009 0.000 2.149 516 D HA -0.182 4.457 4.640 -0.002 0.000 0.198 516 D C 1.829 178.162 176.300 0.055 0.000 0.990 516 D CA 1.057 55.070 54.000 0.022 0.000 0.839 516 D CB -0.118 40.676 40.800 -0.010 0.000 0.948 516 D HN 0.288 nan 8.370 nan 0.000 0.460 517 D N -0.256 120.189 120.400 0.075 0.000 2.097 517 D HA -0.088 4.550 4.640 -0.002 0.000 0.197 517 D C 2.255 178.692 176.300 0.228 0.000 0.984 517 D CA 0.537 54.608 54.000 0.119 0.000 0.826 517 D CB -0.220 40.654 40.800 0.123 0.000 0.973 517 D HN 0.102 nan 8.370 nan 0.000 0.460 518 V N 1.294 121.375 119.914 0.280 0.000 2.407 518 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 518 V C 2.445 178.745 176.094 0.342 0.000 1.055 518 V CA 1.469 63.973 62.300 0.341 0.000 1.049 518 V CB -0.442 31.462 31.823 0.135 0.000 0.662 518 V HN 0.171 nan 8.190 nan 0.000 0.455 519 K N 0.214 120.755 120.400 0.234 0.000 2.103 519 K HA -0.219 4.099 4.320 -0.002 0.000 0.204 519 K C 2.192 178.879 176.600 0.145 0.000 1.052 519 K CA 1.617 58.039 56.287 0.224 0.000 0.945 519 K CB 0.030 32.629 32.500 0.165 0.000 0.722 519 K HN 0.447 nan 8.250 nan 0.000 0.443 520 E N 1.366 121.621 120.200 0.092 0.000 2.047 520 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 520 E C 1.886 178.477 176.600 -0.015 0.000 0.987 520 E CA 1.700 58.120 56.400 0.033 0.000 0.799 520 E CB 0.014 29.721 29.700 0.012 0.000 0.752 520 E HN 0.267 nan 8.360 nan 0.000 0.449 521 K N -1.445 118.915 120.400 -0.067 0.000 2.067 521 K HA -0.011 4.307 4.320 -0.002 0.000 0.203 521 K C 1.248 177.610 176.600 -0.396 0.000 1.048 521 K CA 1.026 57.135 56.287 -0.297 0.000 0.954 521 K CB -0.111 32.092 32.500 -0.497 0.000 0.737 521 K HN 0.150 nan 8.250 nan 0.000 0.444 522 F N 0.006 120.052 119.950 0.159 0.000 2.695 522 F HA 0.326 4.852 4.527 -0.002 0.000 0.303 522 F C 1.239 177.097 175.800 0.096 0.000 1.091 522 F CA 0.349 58.451 58.000 0.171 0.000 1.300 522 F CB 0.853 40.050 39.000 0.328 0.000 1.071 522 F HN 0.305 nan 8.300 nan 0.000 0.578 523 G N -0.231 108.701 108.800 0.219 0.000 2.153 523 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.252 523 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.252 523 G C 0.114 175.089 174.900 0.124 0.000 0.994 523 G CA -0.188 44.985 45.100 0.123 0.000 0.698 523 G HN 0.331 nan 8.290 nan 0.000 0.521 524 Y N 0.568 121.017 120.300 0.249 0.000 2.330 524 Y HA 0.440 4.988 4.550 -0.002 0.000 0.341 524 Y C 1.276 177.369 175.900 0.322 0.000 1.278 524 Y CA -0.126 58.161 58.100 0.312 0.000 1.453 524 Y CB 0.492 39.178 38.460 0.375 0.000 1.342 524 Y HN 0.123 nan 8.280 nan 0.000 0.590 525 E N 0.742 121.304 120.200 0.602 0.000 2.318 525 E HA 0.439 4.787 4.350 -0.002 0.000 0.265 525 E C -1.023 175.891 176.600 0.523 0.000 1.069 525 E CA -0.352 56.342 56.400 0.490 0.000 0.893 525 E CB 1.711 31.704 29.700 0.488 0.000 1.076 525 E HN 0.415 nan 8.360 nan 0.000 0.414 526 V N -1.299 118.737 119.914 0.204 0.000 2.925 526 V HA 0.499 4.617 4.120 -0.002 0.000 0.311 526 V C -2.710 173.084 176.094 -0.500 0.000 1.104 526 V CA -2.803 59.412 62.300 -0.143 0.000 0.954 526 V CB 1.514 33.321 31.823 -0.026 0.000 1.022 526 V HN 0.389 nan 8.190 nan 0.000 0.427 527 P HA 0.123 nan 4.420 nan 0.000 0.264 527 P C 0.180 177.341 177.300 -0.231 0.000 1.183 527 P CA 0.272 62.910 63.100 -0.769 0.000 0.763 527 P CB 0.417 31.601 31.700 -0.859 0.000 0.807 528 Q N 0.597 120.375 119.800 -0.037 0.000 2.402 528 Q HA -0.044 4.295 4.340 -0.002 0.000 0.206 528 Q C 0.331 176.347 176.000 0.026 0.000 0.919 528 Q CA 0.661 56.470 55.803 0.009 0.000 0.923 528 Q CB -0.256 28.515 28.738 0.055 0.000 1.048 528 Q HN 0.623 nan 8.270 nan 0.000 0.515 529 H N 2.049 121.113 119.070 -0.011 0.000 2.819 529 H HA 0.057 4.612 4.556 -0.002 0.000 0.303 529 H C -1.620 173.718 175.328 0.016 0.000 1.058 529 H CA -1.457 54.603 56.048 0.020 0.000 1.471 529 H CB 1.364 31.159 29.762 0.056 0.000 1.480 529 H HN -0.143 nan 8.280 nan 0.000 0.517 530 P HA -0.277 nan 4.420 nan 0.000 0.216 530 P C 0.807 178.212 177.300 0.175 0.000 1.154 530 P CA 1.398 64.484 63.100 -0.023 0.000 0.865 530 P CB -0.034 31.619 31.700 -0.079 0.000 0.789 531 Y N -0.019 120.422 120.300 0.235 0.000 2.153 531 Y HA -0.148 4.400 4.550 -0.002 0.000 0.289 531 Y C 2.180 178.215 175.900 0.224 0.000 1.127 531 Y CA 1.065 59.340 58.100 0.292 0.000 1.131 531 Y CB -0.985 37.699 38.460 0.373 0.000 0.995 531 Y HN -0.302 nan 8.280 nan 0.000 0.505 532 V N 1.053 121.064 119.914 0.161 0.000 2.287 532 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 532 V C 2.573 178.592 176.094 -0.125 0.000 1.053 532 V CA 2.220 64.494 62.300 -0.044 0.000 1.027 532 V CB -0.726 31.116 31.823 0.031 0.000 0.646 532 V HN 0.257 nan 8.190 nan 0.000 0.447 533 K N 0.387 120.732 120.400 -0.091 0.000 2.020 533 K HA -0.255 4.064 4.320 -0.002 0.000 0.212 533 K C 2.224 178.769 176.600 -0.091 0.000 1.050 533 K CA 2.375 58.581 56.287 -0.135 0.000 0.929 533 K CB -0.316 32.126 32.500 -0.097 0.000 0.714 533 K HN 0.673 nan 8.250 nan 0.000 0.443 534 E N -0.091 120.074 120.200 -0.058 0.000 2.072 534 E HA -0.171 4.177 4.350 -0.002 0.000 0.190 534 E C 1.762 178.326 176.600 -0.059 0.000 0.982 534 E CA 0.954 57.340 56.400 -0.023 0.000 0.803 534 E CB -0.012 29.737 29.700 0.082 0.000 0.755 534 E HN 0.169 nan 8.360 nan 0.000 0.453 535 E N 0.106 120.180 120.200 -0.211 0.000 2.150 535 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 535 E C 1.883 178.441 176.600 -0.069 0.000 0.985 535 E CA 0.821 57.083 56.400 -0.229 0.000 0.814 535 E CB -0.067 29.269 29.700 -0.606 0.000 0.752 535 E HN 0.160 nan 8.360 nan 0.000 0.466 536 V N 0.526 120.412 119.914 -0.046 0.000 2.307 536 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 536 V C 2.403 178.535 176.094 0.063 0.000 1.045 536 V CA 2.151 64.485 62.300 0.056 0.000 1.024 536 V CB -0.513 31.371 31.823 0.102 0.000 0.651 536 V HN 0.377 nan 8.190 nan 0.000 0.449 537 E N -0.021 120.191 120.200 0.019 0.000 2.085 537 E HA -0.229 4.119 4.350 -0.002 0.000 0.194 537 E C 2.186 178.807 176.600 0.035 0.000 0.994 537 E CA 1.695 58.095 56.400 0.001 0.000 0.801 537 E CB -0.160 29.527 29.700 -0.022 0.000 0.743 537 E HN 0.603 nan 8.360 nan 0.000 0.453 538 I N 0.636 121.254 120.570 0.079 0.000 2.252 538 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 538 I C 2.568 178.831 176.117 0.244 0.000 1.102 538 I CA 1.186 62.598 61.300 0.187 0.000 1.385 538 I CB -0.235 37.878 38.000 0.187 0.000 1.064 538 I HN 0.224 nan 8.210 nan 0.000 0.414 539 Q N 0.284 120.182 119.800 0.164 0.000 2.167 539 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 539 Q C 2.346 178.439 176.000 0.156 0.000 0.970 539 Q CA 1.198 57.106 55.803 0.177 0.000 0.855 539 Q CB 0.052 28.872 28.738 0.136 0.000 0.911 539 Q HN 0.546 nan 8.270 nan 0.000 0.438 540 L N 0.379 121.666 121.223 0.106 0.000 2.095 540 L HA -0.125 4.213 4.340 -0.002 0.000 0.204 540 L C 2.510 179.395 176.870 0.025 0.000 1.080 540 L CA 0.965 55.843 54.840 0.063 0.000 0.759 540 L CB -0.364 41.716 42.059 0.036 0.000 0.914 540 L HN 0.137 nan 8.230 nan 0.000 0.439 541 K N -0.061 120.328 120.400 -0.018 0.000 2.097 541 K HA -0.202 4.116 4.320 -0.002 0.000 0.206 541 K C 1.760 178.269 176.600 -0.151 0.000 1.049 541 K CA 1.671 57.871 56.287 -0.146 0.000 0.933 541 K CB -0.049 32.277 32.500 -0.290 0.000 0.717 541 K HN 0.191 nan 8.250 nan 0.000 0.442 542 Y N 0.687 121.088 120.300 0.169 0.000 2.462 542 Y HA 0.119 4.668 4.550 -0.002 0.000 0.261 542 Y C 1.860 177.914 175.900 0.256 0.000 1.146 542 Y CA 0.131 58.396 58.100 0.274 0.000 1.283 542 Y CB 0.202 38.759 38.460 0.162 0.000 1.090 542 Y HN 0.222 nan 8.280 nan 0.000 0.526 543 E N 0.991 121.341 120.200 0.250 0.000 2.108 543 E HA -0.244 4.104 4.350 -0.002 0.000 0.203 543 E C -0.789 175.872 176.600 0.102 0.000 1.022 543 E CA 2.030 58.524 56.400 0.158 0.000 0.823 543 E CB -0.611 29.142 29.700 0.088 0.000 0.744 543 E HN 0.289 nan 8.360 nan 0.000 0.456 544 P HA -0.164 nan 4.420 nan 0.000 0.215 544 P C 0.534 177.735 177.300 -0.165 0.000 1.153 544 P CA 1.474 64.471 63.100 -0.172 0.000 0.853 544 P CB -0.123 31.334 31.700 -0.404 0.000 0.788 545 Y N -1.378 118.983 120.300 0.101 0.000 2.286 545 Y HA -0.024 4.525 4.550 -0.002 0.000 0.293 545 Y C 2.336 178.297 175.900 0.102 0.000 1.124 545 Y CA 0.574 58.741 58.100 0.111 0.000 1.178 545 Y CB -1.227 37.340 38.460 0.179 0.000 1.010 545 Y HN -0.129 nan 8.280 nan 0.000 0.536 546 I N 0.036 120.782 120.570 0.293 0.000 2.226 546 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 546 I C 2.480 178.674 176.117 0.129 0.000 1.100 546 I CA 1.666 63.092 61.300 0.210 0.000 1.374 546 I CB -0.209 37.922 38.000 0.219 0.000 1.057 546 I HN 0.157 nan 8.210 nan 0.000 0.413 547 E N 1.439 121.695 120.200 0.094 0.000 2.106 547 E HA -0.246 4.102 4.350 -0.002 0.000 0.192 547 E C 2.217 178.836 176.600 0.032 0.000 0.984 547 E CA 1.423 57.851 56.400 0.047 0.000 0.806 547 E CB -0.200 29.514 29.700 0.023 0.000 0.750 547 E HN 0.269 nan 8.360 nan 0.000 0.458 548 R N 0.247 120.765 120.500 0.030 0.000 2.090 548 R HA -0.101 4.237 4.340 -0.002 0.000 0.228 548 R C 2.346 178.658 176.300 0.021 0.000 1.110 548 R CA 1.567 57.676 56.100 0.015 0.000 0.973 548 R CB -0.251 30.053 30.300 0.006 0.000 0.869 548 R HN 0.297 nan 8.270 nan 0.000 0.440 549 E N 0.625 120.851 120.200 0.044 0.000 2.077 549 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 549 E C 2.134 178.708 176.600 -0.044 0.000 0.989 549 E CA 1.030 57.427 56.400 -0.005 0.000 0.800 549 E CB -0.112 29.607 29.700 0.032 0.000 0.746 549 E HN 0.245 nan 8.360 nan 0.000 0.452 550 R N 0.935 121.454 120.500 0.031 0.000 2.092 550 R HA -0.181 4.157 4.340 -0.002 0.000 0.231 550 R C 2.183 178.503 176.300 0.033 0.000 1.119 550 R CA 1.785 57.927 56.100 0.069 0.000 0.970 550 R CB -0.204 30.136 30.300 0.067 0.000 0.864 550 R HN -0.027 nan 8.270 nan 0.000 0.440 551 K N 1.202 121.610 120.400 0.014 0.000 2.026 551 K HA -0.064 4.255 4.320 -0.002 0.000 0.208 551 K C 2.167 178.764 176.600 -0.005 0.000 1.048 551 K CA 1.563 57.853 56.287 0.006 0.000 0.929 551 K CB -0.447 32.054 32.500 0.002 0.000 0.713 551 K HN 0.295 nan 8.250 nan 0.000 0.439 552 L N 0.642 121.851 121.223 -0.023 0.000 2.131 552 L HA -0.102 4.236 4.340 -0.002 0.000 0.210 552 L C 1.113 177.954 176.870 -0.048 0.000 1.092 552 L CA 0.981 55.800 54.840 -0.036 0.000 0.759 552 L CB -0.439 41.591 42.059 -0.048 0.000 0.903 552 L HN 0.233 nan 8.230 nan 0.000 0.435 553 N N -0.307 118.351 118.700 -0.070 0.000 2.235 553 N HA -0.040 4.699 4.740 -0.002 0.000 0.209 553 N C 1.299 176.835 175.510 0.043 0.000 1.122 553 N CA 0.106 53.121 53.050 -0.057 0.000 0.845 553 N CB 0.474 38.822 38.487 -0.231 0.000 1.004 553 N HN 0.366 nan 8.380 nan 0.000 0.499 554 E N 1.255 121.477 120.200 0.036 0.000 2.130 554 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 554 E C 1.032 177.660 176.600 0.048 0.000 0.998 554 E CA 1.151 57.580 56.400 0.048 0.000 0.806 554 E CB 0.329 30.045 29.700 0.028 0.000 0.738 554 E HN 0.057 nan 8.360 nan 0.000 0.459 555 K N 0.061 120.482 120.400 0.036 0.000 2.155 555 K HA -0.054 4.264 4.320 -0.002 0.000 0.203 555 K C 2.147 178.776 176.600 0.049 0.000 1.052 555 K CA 0.549 56.857 56.287 0.035 0.000 0.948 555 K CB -0.199 32.314 32.500 0.023 0.000 0.728 555 K HN 0.286 nan 8.250 nan 0.000 0.448 556 L N 0.765 122.027 121.223 0.064 0.000 2.109 556 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 556 L C 2.459 179.396 176.870 0.111 0.000 1.086 556 L CA 0.963 55.857 54.840 0.091 0.000 0.760 556 L CB -0.371 41.758 42.059 0.117 0.000 0.910 556 L HN 0.079 nan 8.230 nan 0.000 0.437 557 K N 1.138 121.612 120.400 0.123 0.000 2.057 557 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 557 K C 2.094 178.729 176.600 0.059 0.000 1.049 557 K CA 1.561 57.905 56.287 0.094 0.000 0.931 557 K CB -0.130 32.424 32.500 0.090 0.000 0.714 557 K HN 0.045 nan 8.250 nan 0.000 0.440 558 K N 0.352 120.784 120.400 0.053 0.000 2.009 558 K HA -0.135 4.184 4.320 -0.002 0.000 0.210 558 K C 2.047 178.673 176.600 0.044 0.000 1.049 558 K CA 1.768 58.080 56.287 0.041 0.000 0.929 558 K CB -0.243 32.278 32.500 0.035 0.000 0.714 558 K HN 0.192 nan 8.250 nan 0.000 0.440 559 L N 0.675 121.928 121.223 0.049 0.000 2.012 559 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 559 L C 2.566 179.471 176.870 0.059 0.000 1.073 559 L CA 1.430 56.300 54.840 0.051 0.000 0.748 559 L CB -0.483 41.606 42.059 0.050 0.000 0.891 559 L HN 0.282 nan 8.230 nan 0.000 0.431 560 E N 0.410 120.651 120.200 0.068 0.000 2.204 560 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 560 E C 1.289 177.935 176.600 0.077 0.000 0.990 560 E CA 1.133 57.581 56.400 0.079 0.000 0.821 560 E CB -0.034 29.714 29.700 0.080 0.000 0.750 560 E HN 0.361 nan 8.360 nan 0.000 0.477 561 D N -0.929 119.506 120.400 0.057 0.000 2.340 561 D HA 0.021 4.659 4.640 -0.002 0.000 0.220 561 D C -0.396 175.932 176.300 0.048 0.000 1.039 561 D CA 0.427 54.457 54.000 0.050 0.000 0.866 561 D CB 0.315 41.135 40.800 0.033 0.000 0.913 561 D HN -0.030 nan 8.370 nan 0.000 0.523 562 T N 1.580 116.163 114.554 0.050 0.000 2.811 562 T HA 0.214 4.563 4.350 -0.002 0.000 0.309 562 T C 0.402 175.130 174.700 0.047 0.000 1.005 562 T CA -0.626 61.500 62.100 0.042 0.000 0.955 562 T CB 0.904 69.796 68.868 0.041 0.000 0.970 562 T HN -0.103 nan 8.240 nan 0.000 0.496 563 K N 2.800 123.225 120.400 0.041 0.000 2.258 563 K HA 0.426 4.745 4.320 -0.002 0.000 0.264 563 K C -0.189 176.428 176.600 0.029 0.000 1.007 563 K CA -0.296 56.014 56.287 0.038 0.000 0.941 563 K CB 0.963 33.483 32.500 0.034 0.000 0.966 563 K HN 0.505 nan 8.250 nan 0.000 0.480 564 I N 3.429 124.016 120.570 0.029 0.000 2.406 564 I HA 0.220 4.389 4.170 -0.002 0.000 0.290 564 I C -2.208 173.913 176.117 0.007 0.000 0.999 564 I CA -2.661 58.656 61.300 0.029 0.000 1.124 564 I CB 1.830 39.873 38.000 0.072 0.000 1.289 564 I HN 0.288 nan 8.210 nan 0.000 0.441 565 P HA 0.078 nan 4.420 nan 0.000 0.265 565 P C -2.144 175.146 177.300 -0.015 0.000 1.193 565 P CA -0.766 62.323 63.100 -0.018 0.000 0.765 565 P CB 0.159 31.843 31.700 -0.025 0.000 0.823 566 P HA -0.118 nan 4.420 nan 0.000 0.226 566 P C 0.214 177.519 177.300 0.008 0.000 1.153 566 P CA 1.225 64.314 63.100 -0.018 0.000 0.777 566 P CB -0.085 31.582 31.700 -0.055 0.000 0.794 567 D N -1.770 118.630 120.400 -0.001 0.000 2.427 567 D HA 0.050 4.688 4.640 -0.002 0.000 0.224 567 D C 0.381 176.676 176.300 -0.008 0.000 1.157 567 D CA -0.433 53.571 54.000 0.006 0.000 0.828 567 D CB -0.755 40.047 40.800 0.004 0.000 0.974 567 D HN 0.117 nan 8.370 nan 0.000 0.498 568 I N 0.998 121.542 120.570 -0.043 0.000 2.556 568 I HA 0.044 4.213 4.170 -0.002 0.000 0.284 568 I C -0.405 175.616 176.117 -0.159 0.000 1.114 568 I CA -0.104 61.119 61.300 -0.128 0.000 1.418 568 I CB 0.681 38.508 38.000 -0.288 0.000 1.394 568 I HN -0.064 nan 8.210 nan 0.000 0.552 569 D N 7.110 127.441 120.400 -0.115 0.000 2.456 569 D HA 0.076 4.715 4.640 -0.002 0.000 0.219 569 D C 0.441 176.653 176.300 -0.147 0.000 1.126 569 D CA -0.105 53.857 54.000 -0.064 0.000 0.890 569 D CB 0.390 41.182 40.800 -0.013 0.000 1.025 569 D HN 0.454 nan 8.370 nan 0.000 0.511 570 Y N 1.303 121.572 120.300 -0.051 0.000 2.556 570 Y HA -0.127 4.421 4.550 -0.003 0.000 0.290 570 Y C 1.783 177.610 175.900 -0.122 0.000 1.149 570 Y CA 0.692 58.733 58.100 -0.098 0.000 1.329 570 Y CB 0.234 38.666 38.460 -0.046 0.000 0.975 570 Y HN 0.390 nan 8.280 nan 0.000 0.561 571 D N -0.273 120.145 120.400 0.029 0.000 2.277 571 D HA -0.067 4.572 4.640 -0.002 0.000 0.208 571 D C 1.321 177.582 176.300 -0.064 0.000 0.962 571 D CA 0.880 54.877 54.000 -0.005 0.000 0.865 571 D CB -0.007 40.799 40.800 0.010 0.000 0.939 571 D HN 0.376 nan 8.370 nan 0.000 0.510 572 K N 0.267 120.594 120.400 -0.122 0.000 2.444 572 K HA 0.186 4.505 4.320 -0.002 0.000 0.193 572 K C 0.503 176.918 176.600 -0.308 0.000 1.024 572 K CA 0.012 56.215 56.287 -0.139 0.000 1.077 572 K CB 0.812 33.276 32.500 -0.060 0.000 0.833 572 K HN 0.096 nan 8.250 nan 0.000 0.517 573 I N 3.198 123.506 120.570 -0.435 0.000 2.337 573 I HA 0.131 4.300 4.170 -0.002 0.000 0.291 573 I C -2.295 173.701 176.117 -0.201 0.000 1.046 573 I CA -2.341 58.625 61.300 -0.557 0.000 1.324 573 I CB 0.650 38.313 38.000 -0.560 0.000 1.409 573 I HN -0.234 nan 8.210 nan 0.000 0.494 574 P HA 0.147 nan 4.420 nan 0.000 0.271 574 P C 0.663 177.958 177.300 -0.008 0.000 1.218 574 P CA 0.183 63.270 63.100 -0.021 0.000 0.780 574 P CB 0.808 32.524 31.700 0.027 0.000 0.901 575 G N 0.984 109.783 108.800 -0.002 0.000 2.160 575 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.251 575 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.251 575 G C -0.453 174.449 174.900 0.003 0.000 1.008 575 G CA -0.300 44.804 45.100 0.006 0.000 0.724 575 G HN 0.512 nan 8.290 nan 0.000 0.514 576 L N 2.030 123.250 121.223 -0.006 0.000 2.343 576 L HA 0.664 5.002 4.340 -0.002 0.000 0.278 576 L C 1.150 178.018 176.870 -0.004 0.000 0.996 576 L CA 0.066 54.906 54.840 -0.000 0.000 0.831 576 L CB 1.222 43.283 42.059 0.003 0.000 1.232 576 L HN 0.467 nan 8.230 nan 0.000 0.413 577 T N 0.853 115.405 114.554 -0.004 0.000 2.716 577 T HA 0.040 4.388 4.350 -0.002 0.000 0.335 577 T C 1.144 175.839 174.700 -0.009 0.000 1.081 577 T CA 0.104 62.200 62.100 -0.007 0.000 1.073 577 T CB 0.497 69.360 68.868 -0.008 0.000 0.993 577 T HN 0.689 nan 8.240 nan 0.000 0.547 578 K N 0.627 121.022 120.400 -0.009 0.000 2.103 578 K HA -0.065 4.254 4.320 -0.002 0.000 0.204 578 K C 2.364 178.955 176.600 -0.014 0.000 1.052 578 K CA 1.482 57.764 56.287 -0.009 0.000 0.945 578 K CB -0.147 32.349 32.500 -0.008 0.000 0.722 578 K HN 0.899 nan 8.250 nan 0.000 0.443 579 E N 1.196 121.387 120.200 -0.014 0.000 2.347 579 E HA -0.085 4.263 4.350 -0.002 0.000 0.196 579 E C 1.648 178.233 176.600 -0.025 0.000 1.008 579 E CA 1.110 57.501 56.400 -0.016 0.000 0.852 579 E CB -0.013 29.679 29.700 -0.013 0.000 0.783 579 E HN 0.237 nan 8.360 nan 0.000 0.505 580 A N 1.324 124.126 122.820 -0.030 0.000 1.878 580 A HA 0.059 4.377 4.320 -0.002 0.000 0.213 580 A C 2.201 179.740 177.584 -0.076 0.000 1.192 580 A CA 0.879 52.888 52.037 -0.048 0.000 0.619 580 A CB -0.259 18.721 19.000 -0.033 0.000 0.837 580 A HN 0.169 nan 8.150 nan 0.000 0.446 581 R N -0.291 120.178 120.500 -0.051 0.000 2.117 581 R HA -0.174 4.165 4.340 -0.002 0.000 0.243 581 R C 2.011 178.254 176.300 -0.096 0.000 1.143 581 R CA 1.554 57.618 56.100 -0.060 0.000 0.968 581 R CB -0.266 30.035 30.300 0.002 0.000 0.863 581 R HN 0.477 nan 8.270 nan 0.000 0.444 582 E N 0.950 121.116 120.200 -0.057 0.000 2.051 582 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 582 E C 1.723 178.299 176.600 -0.040 0.000 0.991 582 E CA 1.494 57.869 56.400 -0.042 0.000 0.799 582 E CB 0.100 29.787 29.700 -0.022 0.000 0.748 582 E HN 0.206 nan 8.360 nan 0.000 0.449 583 K N -0.280 120.102 120.400 -0.030 0.000 2.062 583 K HA -0.009 4.310 4.320 -0.002 0.000 0.205 583 K C 2.111 178.715 176.600 0.006 0.000 1.051 583 K CA 0.877 57.196 56.287 0.053 0.000 0.941 583 K CB -0.149 32.352 32.500 0.002 0.000 0.719 583 K HN 0.140 nan 8.250 nan 0.000 0.440 584 L N 0.826 121.912 121.223 -0.229 0.000 2.456 584 L HA -0.123 4.215 4.340 -0.002 0.000 0.224 584 L C 2.190 178.667 176.870 -0.655 0.000 1.148 584 L CA 0.651 55.160 54.840 -0.551 0.000 0.825 584 L CB -0.098 41.381 42.059 -0.967 0.000 0.937 584 L HN 0.032 nan 8.230 nan 0.000 0.450 585 K N 0.281 120.485 120.400 -0.328 0.000 2.137 585 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 585 K C 2.005 178.568 176.600 -0.062 0.000 1.052 585 K CA 1.186 57.388 56.287 -0.142 0.000 0.961 585 K CB 0.186 32.648 32.500 -0.062 0.000 0.741 585 K HN 0.063 nan 8.250 nan 0.000 0.452 586 K N -1.219 119.146 120.400 -0.059 0.000 2.098 586 K HA 0.051 4.369 4.320 -0.002 0.000 0.203 586 K C 1.831 178.335 176.600 -0.160 0.000 1.051 586 K CA 0.911 57.129 56.287 -0.115 0.000 0.957 586 K CB -0.046 32.357 32.500 -0.161 0.000 0.738 586 K HN 0.023 nan 8.250 nan 0.000 0.447 587 F N 1.677 121.556 119.950 -0.118 0.000 2.325 587 F HA 0.004 4.530 4.527 -0.002 0.000 0.299 587 F C 0.278 176.051 175.800 -0.044 0.000 1.090 587 F CA 0.724 58.667 58.000 -0.094 0.000 1.392 587 F CB -0.128 38.822 39.000 -0.083 0.000 1.053 587 F HN -0.137 nan 8.300 nan 0.000 0.521 588 K N 0.108 120.599 120.400 0.151 0.000 3.730 588 K HA -0.194 4.125 4.320 -0.002 0.000 0.276 588 K C -2.566 174.197 176.600 0.271 0.000 0.904 588 K CA -0.281 56.145 56.287 0.232 0.000 0.741 588 K CB -1.659 31.027 32.500 0.310 0.000 1.542 588 K HN 0.154 nan 8.250 nan 0.000 0.446 589 P HA -0.057 nan 4.420 nan 0.000 0.267 589 P C 1.075 178.445 177.300 0.116 0.000 1.200 589 P CA 0.040 63.230 63.100 0.150 0.000 0.772 589 P CB 0.411 32.178 31.700 0.111 0.000 0.855 590 I N -0.862 119.718 120.570 0.017 0.000 3.427 590 I HA 0.150 4.319 4.170 -0.002 0.000 0.288 590 I C 0.267 176.365 176.117 -0.031 0.000 1.249 590 I CA 0.269 61.532 61.300 -0.061 0.000 1.421 590 I CB -0.187 37.666 38.000 -0.244 0.000 1.086 590 I HN 0.282 nan 8.210 nan 0.000 0.448 591 T N -2.844 111.712 114.554 0.002 0.000 2.864 591 T HA 0.431 4.780 4.350 -0.002 0.000 0.299 591 T C 0.553 175.287 174.700 0.056 0.000 1.166 591 T CA -0.512 61.611 62.100 0.038 0.000 1.007 591 T CB 2.178 71.078 68.868 0.054 0.000 1.219 591 T HN -0.193 nan 8.240 nan 0.000 0.506 592 V N 1.417 121.368 119.914 0.062 0.000 2.515 592 V HA 0.069 4.187 4.120 -0.002 0.000 0.250 592 V C 2.797 178.921 176.094 0.050 0.000 1.058 592 V CA 2.315 64.653 62.300 0.063 0.000 1.064 592 V CB -1.292 30.567 31.823 0.061 0.000 0.675 592 V HN 1.098 nan 8.190 nan 0.000 0.461 593 G N -1.193 107.640 108.800 0.054 0.000 2.418 593 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.217 593 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.217 593 G C 1.533 176.459 174.900 0.042 0.000 1.158 593 G CA 0.869 46.002 45.100 0.054 0.000 0.771 593 G HN 0.496 nan 8.290 nan 0.000 0.545 594 Q N 0.060 119.884 119.800 0.040 0.000 2.079 594 Q HA 0.020 4.359 4.340 -0.002 0.000 0.200 594 Q C 2.870 178.865 176.000 -0.008 0.000 0.974 594 Q CA 1.224 57.040 55.803 0.023 0.000 0.840 594 Q CB -0.257 28.493 28.738 0.019 0.000 0.898 594 Q HN 0.404 nan 8.270 nan 0.000 0.430 595 A N 0.770 123.594 122.820 0.006 0.000 1.940 595 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 595 A C 2.156 179.709 177.584 -0.052 0.000 1.176 595 A CA 1.981 54.007 52.037 -0.018 0.000 0.631 595 A CB -0.723 18.302 19.000 0.041 0.000 0.814 595 A HN 0.577 nan 8.150 nan 0.000 0.446 596 S N -0.736 114.951 115.700 -0.022 0.000 2.481 596 S HA -0.041 4.427 4.470 -0.002 0.000 0.231 596 S C 1.719 176.290 174.600 -0.049 0.000 0.996 596 S CA 0.788 58.971 58.200 -0.028 0.000 0.942 596 S CB -0.319 62.881 63.200 -0.000 0.000 0.768 596 S HN 0.622 nan 8.310 nan 0.000 0.520 597 R N 0.307 120.772 120.500 -0.058 0.000 2.276 597 R HA 0.353 4.691 4.340 -0.002 0.000 0.196 597 R C 0.079 176.298 176.300 -0.136 0.000 0.961 597 R CA 0.034 56.095 56.100 -0.065 0.000 1.024 597 R CB -0.190 30.093 30.300 -0.029 0.000 0.940 597 R HN 0.458 nan 8.270 nan 0.000 0.480 598 I N 2.772 123.203 120.570 -0.232 0.000 2.662 598 I HA -0.107 4.062 4.170 -0.002 0.000 0.285 598 I C 0.256 176.201 176.117 -0.285 0.000 1.161 598 I CA 0.036 61.073 61.300 -0.438 0.000 1.415 598 I CB 0.092 37.719 38.000 -0.622 0.000 1.385 598 I HN -0.011 nan 8.210 nan 0.000 0.552 599 D N 5.910 126.167 120.400 -0.239 0.000 2.389 599 D HA 0.281 4.919 4.640 -0.002 0.000 0.263 599 D C 0.905 177.137 176.300 -0.113 0.000 1.255 599 D CA 1.236 55.162 54.000 -0.123 0.000 0.914 599 D CB 0.431 41.195 40.800 -0.060 0.000 1.116 599 D HN 0.797 nan 8.370 nan 0.000 0.502 600 G N 3.832 112.581 108.800 -0.085 0.000 2.380 600 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.197 600 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.197 600 G C 0.222 175.081 174.900 -0.067 0.000 1.001 600 G CA -0.211 44.850 45.100 -0.064 0.000 0.668 600 G HN 0.501 nan 8.290 nan 0.000 0.483 601 I N 3.174 123.689 120.570 -0.092 0.000 2.529 601 I HA 0.371 4.539 4.170 -0.002 0.000 0.284 601 I C 1.295 177.384 176.117 -0.046 0.000 1.082 601 I CA 0.491 61.747 61.300 -0.074 0.000 1.406 601 I CB 0.669 38.613 38.000 -0.094 0.000 1.405 601 I HN 0.381 nan 8.210 nan 0.000 0.548 602 T N 3.204 117.741 114.554 -0.029 0.000 2.929 602 T HA 0.383 4.732 4.350 -0.002 0.000 0.284 602 T C -1.911 172.784 174.700 -0.008 0.000 1.014 602 T CA -1.867 60.223 62.100 -0.017 0.000 1.051 602 T CB 1.706 70.567 68.868 -0.012 0.000 1.028 602 T HN 0.281 nan 8.240 nan 0.000 0.485 603 P HA -0.072 nan 4.420 nan 0.000 0.218 603 P C 1.509 178.814 177.300 0.009 0.000 1.146 603 P CA 1.280 64.382 63.100 0.003 0.000 0.813 603 P CB -0.168 31.534 31.700 0.003 0.000 0.778 604 A N 0.050 122.874 122.820 0.007 0.000 1.855 604 A HA -0.077 4.242 4.320 -0.002 0.000 0.215 604 A C 2.333 179.927 177.584 0.017 0.000 1.191 604 A CA 1.958 54.002 52.037 0.011 0.000 0.613 604 A CB -1.596 17.409 19.000 0.008 0.000 0.829 604 A HN 0.182 nan 8.150 nan 0.000 0.442 605 A N -0.166 122.662 122.820 0.012 0.000 1.892 605 A HA -0.170 4.148 4.320 -0.002 0.000 0.218 605 A C 1.996 179.601 177.584 0.035 0.000 1.188 605 A CA 1.968 54.017 52.037 0.019 0.000 0.631 605 A CB -0.698 18.305 19.000 0.005 0.000 0.822 605 A HN 0.420 nan 8.150 nan 0.000 0.447 606 I N 0.055 120.643 120.570 0.029 0.000 2.208 606 I HA -0.219 3.949 4.170 -0.002 0.000 0.245 606 I C 2.610 178.756 176.117 0.048 0.000 1.097 606 I CA 2.111 63.435 61.300 0.040 0.000 1.363 606 I CB -0.752 37.264 38.000 0.028 0.000 1.051 606 I HN 0.304 nan 8.210 nan 0.000 0.413 607 T N 0.301 114.878 114.554 0.039 0.000 2.674 607 T HA -0.181 4.168 4.350 -0.002 0.000 0.265 607 T C 2.066 176.798 174.700 0.054 0.000 1.039 607 T CA 1.540 63.664 62.100 0.040 0.000 1.150 607 T CB -0.598 68.288 68.868 0.030 0.000 0.864 607 T HN 0.451 nan 8.240 nan 0.000 0.427 608 A N 1.376 124.228 122.820 0.052 0.000 1.892 608 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 608 A C 2.267 179.911 177.584 0.101 0.000 1.188 608 A CA 1.625 53.700 52.037 0.063 0.000 0.631 608 A CB -0.912 18.113 19.000 0.042 0.000 0.822 608 A HN 0.409 nan 8.150 nan 0.000 0.447 609 L N -0.430 120.854 121.223 0.102 0.000 2.017 609 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 609 L C 2.315 179.272 176.870 0.145 0.000 1.073 609 L CA 1.681 56.607 54.840 0.143 0.000 0.745 609 L CB -0.525 41.618 42.059 0.140 0.000 0.894 609 L HN 0.408 nan 8.230 nan 0.000 0.432 610 L N -1.671 119.610 121.223 0.097 0.000 2.046 610 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 610 L C 2.432 179.341 176.870 0.065 0.000 1.077 610 L CA 1.132 56.014 54.840 0.070 0.000 0.747 610 L CB -0.519 41.570 42.059 0.051 0.000 0.896 610 L HN 0.136 nan 8.230 nan 0.000 0.432 611 V N -1.016 118.945 119.914 0.078 0.000 2.295 611 V HA -0.351 3.768 4.120 -0.002 0.000 0.246 611 V C 2.203 178.348 176.094 0.084 0.000 1.049 611 V CA 1.959 64.300 62.300 0.069 0.000 1.024 611 V CB -0.716 31.152 31.823 0.075 0.000 0.648 611 V HN 0.411 nan 8.190 nan 0.000 0.447 612 Y N 0.484 120.784 120.300 -0.000 0.000 2.207 612 Y HA -0.166 4.382 4.550 -0.002 0.000 0.287 612 Y C 2.063 177.951 175.900 -0.019 0.000 1.156 612 Y CA 1.455 59.548 58.100 -0.011 0.000 1.182 612 Y CB -0.220 38.229 38.460 -0.017 0.000 0.979 612 Y HN 0.169 nan 8.280 nan 0.000 0.521 613 L N -0.553 120.640 121.223 -0.050 0.000 2.610 613 L HA 0.089 4.428 4.340 -0.002 0.000 0.232 613 L C 1.659 178.460 176.870 -0.116 0.000 1.149 613 L CA 0.837 55.606 54.840 -0.119 0.000 0.872 613 L CB -0.807 41.245 42.059 -0.013 0.000 0.992 613 L HN 0.523 nan 8.230 nan 0.000 0.447 614 G N -0.291 108.451 108.800 -0.096 0.000 2.132 614 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.234 614 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.234 614 G C 0.295 175.176 174.900 -0.032 0.000 0.989 614 G CA -0.099 44.959 45.100 -0.070 0.000 0.676 614 G HN 0.177 nan 8.290 nan 0.000 0.522 615 K N 0.000 120.392 120.400 -0.013 0.000 2.780 615 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 615 K CA 0.000 56.287 56.287 0.000 0.000 0.838 615 K CB 0.000 32.507 32.500 0.011 0.000 1.064 615 K HN 0.000 nan 8.250 nan 0.000 0.543