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_A 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 HEIIRKNLXX 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 0.000 174.617 174.600 0.028 0.000 1.055 -1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 -1 S CB 0.000 63.218 63.200 0.030 0.000 0.593 0 H N 0.740 119.818 119.070 0.013 0.000 2.575 0 H HA 0.668 5.201 4.556 -0.039 0.000 0.267 0 H C 0.409 175.724 175.328 -0.023 0.000 0.966 0 H CA -0.102 55.946 56.048 0.000 0.000 1.165 0 H CB 0.022 29.783 29.762 -0.002 0.000 1.433 0 H HN 0.386 nan 8.280 nan 0.000 0.544 1 M N 2.150 121.423 119.600 -0.545 0.000 2.180 1 M HA 0.499 4.956 4.480 -0.039 0.000 0.358 1 M C -0.126 176.093 176.300 -0.136 0.000 1.233 1 M CA -0.613 54.444 55.300 -0.405 0.000 1.114 1 M CB 0.749 33.102 32.600 -0.412 0.000 1.594 1 M HN 0.352 nan 8.290 nan 0.000 0.467 2 A N 4.394 127.116 122.820 -0.165 0.000 2.425 2 A HA 0.351 4.647 4.320 -0.039 0.000 0.242 2 A C -0.706 176.968 177.584 0.150 0.000 1.077 2 A CA -0.331 51.654 52.037 -0.086 0.000 0.781 2 A CB -0.026 18.748 19.000 -0.376 0.000 1.020 2 A HN 0.852 nan 8.150 nan 0.000 0.494 3 W N 1.074 122.299 121.300 -0.126 0.000 1.975 3 W HA 0.283 4.920 4.660 -0.039 0.000 0.359 3 W C 1.535 177.987 176.519 -0.111 0.000 1.363 3 W CA -0.368 56.916 57.345 -0.102 0.000 1.376 3 W CB -0.559 28.853 29.460 -0.080 0.000 1.231 3 W HN 0.401 nan 8.180 nan 0.000 0.641 4 V N 1.230 121.229 119.914 0.142 0.000 2.324 4 V HA -0.276 3.821 4.120 -0.039 0.000 0.250 4 V C 1.882 177.951 176.094 -0.041 0.000 1.060 4 V CA 1.900 64.211 62.300 0.017 0.000 1.042 4 V CB -1.319 30.505 31.823 0.001 0.000 0.650 4 V HN 0.550 nan 8.190 nan 0.000 0.450 5 V N -0.232 119.690 119.914 0.013 0.000 3.026 5 V HA -0.148 3.949 4.120 -0.039 0.000 0.265 5 V C 1.196 177.137 176.094 -0.254 0.000 1.121 5 V CA 1.817 64.061 62.300 -0.093 0.000 1.142 5 V CB -0.384 31.427 31.823 -0.019 0.000 0.730 5 V HN 0.581 nan 8.190 nan 0.000 0.503 6 D N 0.468 120.761 120.400 -0.177 0.000 2.755 6 D HA 0.218 4.834 4.640 -0.039 0.000 0.257 6 D C 0.133 176.272 176.300 -0.268 0.000 1.291 6 D CA 0.019 53.905 54.000 -0.188 0.000 0.836 6 D CB 0.309 41.191 40.800 0.136 0.000 1.059 6 D HN 0.615 nan 8.370 nan 0.000 0.486 7 E N -0.072 119.802 120.200 -0.544 0.000 2.195 7 E HA 0.509 4.835 4.350 -0.039 0.000 0.271 7 E C -0.560 175.620 176.600 -0.700 0.000 0.923 7 E CA -0.624 55.578 56.400 -0.331 0.000 0.790 7 E CB 1.823 31.442 29.700 -0.135 0.000 1.155 7 E HN -0.095 nan 8.360 nan 0.000 0.402 8 F N 0.158 120.139 119.950 0.053 0.000 2.640 8 F HA 0.269 4.773 4.527 -0.038 0.000 0.324 8 F C 1.043 176.868 175.800 0.041 0.000 1.077 8 F CA -0.788 57.232 58.000 0.034 0.000 0.965 8 F CB 1.175 40.194 39.000 0.031 0.000 1.351 8 F HN 0.335 nan 8.300 nan 0.000 0.487 9 D N -0.116 120.426 120.400 0.237 0.000 2.269 9 D HA 0.120 4.737 4.640 -0.039 0.000 0.220 9 D C -0.105 176.241 176.300 0.078 0.000 0.962 9 D CA 1.404 55.475 54.000 0.119 0.000 0.884 9 D CB 0.552 41.402 40.800 0.083 0.000 1.023 9 D HN 0.029 nan 8.370 nan 0.000 0.484 10 V N 1.314 121.284 119.914 0.093 0.000 2.656 10 V HA 0.370 4.467 4.120 -0.039 0.000 0.307 10 V C -0.286 175.817 176.094 0.016 0.000 1.051 10 V CA -0.785 61.527 62.300 0.021 0.000 0.893 10 V CB 2.898 34.688 31.823 -0.054 0.000 0.999 10 V HN -0.240 nan 8.190 nan 0.000 0.426 11 V N 5.122 125.029 119.914 -0.012 0.000 2.407 11 V HA 0.446 4.542 4.120 -0.039 0.000 0.291 11 V C -0.336 175.736 176.094 -0.038 0.000 1.018 11 V CA -0.503 61.767 62.300 -0.049 0.000 0.842 11 V CB 2.044 33.827 31.823 -0.067 0.000 0.996 11 V HN 0.631 nan 8.190 nan 0.000 0.426 12 V N 6.833 126.731 119.914 -0.027 0.000 2.394 12 V HA 0.452 4.549 4.120 -0.039 0.000 0.282 12 V C 0.085 176.174 176.094 -0.008 0.000 1.031 12 V CA -0.396 61.890 62.300 -0.023 0.000 0.881 12 V CB 1.716 33.519 31.823 -0.034 0.000 0.982 12 V HN 0.667 nan 8.190 nan 0.000 0.451 13 I N 5.184 125.724 120.570 -0.050 0.000 2.281 13 I HA 0.668 4.814 4.170 -0.039 0.000 0.293 13 I C 0.749 176.808 176.117 -0.096 0.000 1.085 13 I CA 0.180 61.429 61.300 -0.086 0.000 1.257 13 I CB 0.656 38.552 38.000 -0.173 0.000 1.430 13 I HN 0.853 nan 8.210 nan 0.000 0.489 14 G N 3.458 112.204 108.800 -0.089 0.000 2.653 14 G HA2 0.127 4.064 3.960 -0.039 0.000 0.656 14 G HA3 0.127 4.064 3.960 -0.039 0.000 0.656 14 G C -0.120 174.711 174.900 -0.115 0.000 1.419 14 G CA -0.485 44.536 45.100 -0.132 0.000 0.862 14 G HN 0.766 nan 8.290 nan 0.000 0.639 15 G N 0.046 108.756 108.800 -0.150 0.000 3.805 15 G HA2 0.654 4.591 3.960 -0.039 0.000 0.290 15 G HA3 0.654 4.591 3.960 -0.039 0.000 0.290 15 G C 0.843 175.649 174.900 -0.157 0.000 1.077 15 G CA 1.042 46.060 45.100 -0.136 0.000 0.852 15 G HN 1.259 nan 8.290 nan 0.000 0.531 16 G N -0.383 108.326 108.800 -0.152 0.000 2.509 16 G HA2 0.330 4.267 3.960 -0.039 0.000 0.269 16 G HA3 0.330 4.267 3.960 -0.039 0.000 0.269 16 G C 0.662 175.412 174.900 -0.250 0.000 1.416 16 G CA -0.369 44.595 45.100 -0.225 0.000 1.052 16 G HN 0.326 nan 8.290 nan 0.000 0.542 17 H N -0.589 118.519 119.070 0.063 0.000 2.421 17 H HA 0.046 4.580 4.556 -0.036 0.000 0.298 17 H C 2.584 177.965 175.328 0.087 0.000 1.087 17 H CA 1.637 57.734 56.048 0.083 0.000 1.330 17 H CB 0.010 29.838 29.762 0.110 0.000 1.388 17 H HN 0.402 nan 8.280 nan 0.000 0.526 18 A N 0.467 123.388 122.820 0.168 0.000 1.855 18 A HA 0.042 4.339 4.320 -0.039 0.000 0.213 18 A C 2.707 180.335 177.584 0.073 0.000 1.195 18 A CA 1.058 53.175 52.037 0.133 0.000 0.610 18 A CB -1.115 17.972 19.000 0.145 0.000 0.837 18 A HN 0.468 nan 8.150 nan 0.000 0.444 19 G N 0.366 109.187 108.800 0.034 0.000 2.469 19 G HA2 -0.259 3.678 3.960 -0.039 0.000 0.219 19 G HA3 -0.259 3.678 3.960 -0.039 0.000 0.219 19 G C 1.526 176.416 174.900 -0.016 0.000 1.150 19 G CA 1.291 46.388 45.100 -0.005 0.000 0.763 19 G HN 0.463 nan 8.290 nan 0.000 0.561 20 I N 0.403 120.961 120.570 -0.020 0.000 2.142 20 I HA -0.135 4.012 4.170 -0.039 0.000 0.240 20 I C 2.790 178.912 176.117 0.008 0.000 1.078 20 I CA 1.156 62.444 61.300 -0.020 0.000 1.343 20 I CB -0.182 37.806 38.000 -0.021 0.000 1.046 20 I HN 0.101 nan 8.210 nan 0.000 0.405 21 E N 0.950 121.174 120.200 0.040 0.000 2.077 21 E HA -0.192 4.134 4.350 -0.039 0.000 0.193 21 E C 2.294 178.909 176.600 0.026 0.000 0.989 21 E CA 1.464 57.894 56.400 0.049 0.000 0.800 21 E CB -0.377 29.371 29.700 0.080 0.000 0.746 21 E HN 0.510 nan 8.360 nan 0.000 0.452 22 A N 1.550 124.382 122.820 0.019 0.000 1.858 22 A HA -0.080 4.217 4.320 -0.039 0.000 0.216 22 A C 2.444 180.013 177.584 -0.026 0.000 1.190 22 A CA 2.236 54.269 52.037 -0.007 0.000 0.617 22 A CB -0.703 18.296 19.000 -0.002 0.000 0.827 22 A HN 0.273 nan 8.150 nan 0.000 0.443 23 A N -0.383 122.421 122.820 -0.026 0.000 1.902 23 A HA -0.026 4.270 4.320 -0.039 0.000 0.217 23 A C 2.184 179.753 177.584 -0.026 0.000 1.181 23 A CA 1.510 53.526 52.037 -0.035 0.000 0.623 23 A CB -0.620 18.350 19.000 -0.050 0.000 0.818 23 A HN 0.469 nan 8.150 nan 0.000 0.443 24 L N -0.899 120.312 121.223 -0.021 0.000 2.093 24 L HA -0.168 4.149 4.340 -0.039 0.000 0.208 24 L C 3.091 179.958 176.870 -0.006 0.000 1.085 24 L CA 0.946 55.776 54.840 -0.016 0.000 0.755 24 L CB -0.544 41.509 42.059 -0.009 0.000 0.904 24 L HN 0.448 nan 8.230 nan 0.000 0.435 25 A N 0.140 122.958 122.820 -0.003 0.000 1.855 25 A HA -0.158 4.139 4.320 -0.039 0.000 0.215 25 A C 2.549 180.131 177.584 -0.002 0.000 1.191 25 A CA 1.730 53.767 52.037 -0.001 0.000 0.613 25 A CB -0.776 18.222 19.000 -0.004 0.000 0.829 25 A HN 0.376 nan 8.150 nan 0.000 0.442 26 A N -0.093 122.713 122.820 -0.023 0.000 1.858 26 A HA 0.121 4.418 4.320 -0.039 0.000 0.216 26 A C 2.546 180.149 177.584 0.033 0.000 1.190 26 A CA 2.384 54.404 52.037 -0.028 0.000 0.617 26 A CB -1.174 17.785 19.000 -0.068 0.000 0.827 26 A HN 1.128 nan 8.150 nan 0.000 0.443 27 A N -0.311 122.527 122.820 0.030 0.000 1.908 27 A HA -0.183 4.114 4.320 -0.039 0.000 0.218 27 A C 2.205 179.821 177.584 0.052 0.000 1.181 27 A CA 1.641 53.710 52.037 0.053 0.000 0.627 27 A CB -0.463 18.550 19.000 0.022 0.000 0.818 27 A HN 0.550 nan 8.150 nan 0.000 0.445 28 R N -1.236 119.282 120.500 0.029 0.000 2.235 28 R HA 0.132 4.449 4.340 -0.039 0.000 0.213 28 R C 1.504 177.831 176.300 0.044 0.000 1.059 28 R CA 1.000 57.112 56.100 0.020 0.000 0.997 28 R CB -0.204 30.095 30.300 -0.002 0.000 0.884 28 R HN 0.527 nan 8.270 nan 0.000 0.462 29 M N -0.955 118.699 119.600 0.089 0.000 2.495 29 M HA 0.158 4.615 4.480 -0.039 0.000 0.237 29 M C 0.687 177.123 176.300 0.227 0.000 1.131 29 M CA 0.455 55.844 55.300 0.148 0.000 1.032 29 M CB 1.204 33.919 32.600 0.192 0.000 1.513 29 M HN 0.426 nan 8.290 nan 0.000 0.488 30 G N 0.491 109.406 108.800 0.191 0.000 2.179 30 G HA2 -0.169 3.768 3.960 -0.039 0.000 0.220 30 G HA3 -0.169 3.768 3.960 -0.039 0.000 0.220 30 G C 0.115 175.228 174.900 0.356 0.000 0.990 30 G CA -0.062 45.152 45.100 0.191 0.000 0.646 30 G HN 0.621 nan 8.290 nan 0.000 0.517 31 A N 0.461 123.528 122.820 0.412 0.000 2.366 31 A HA 0.641 4.938 4.320 -0.039 0.000 0.272 31 A C 0.587 178.303 177.584 0.220 0.000 1.135 31 A CA 0.317 52.537 52.037 0.305 0.000 0.804 31 A CB 0.465 19.473 19.000 0.014 0.000 1.064 31 A HN 0.540 nan 8.150 nan 0.000 0.499 32 K N 2.581 123.127 120.400 0.243 0.000 2.363 32 K HA 0.219 4.516 4.320 -0.039 0.000 0.289 32 K C -0.727 176.099 176.600 0.376 0.000 1.063 32 K CA 0.415 56.886 56.287 0.307 0.000 0.967 32 K CB 0.025 32.658 32.500 0.221 0.000 0.987 32 K HN 0.685 nan 8.250 nan 0.000 0.473 33 T N 2.337 117.103 114.554 0.353 0.000 2.856 33 T HA 0.563 4.890 4.350 -0.039 0.000 0.283 33 T C -1.011 173.720 174.700 0.051 0.000 1.008 33 T CA -0.787 61.423 62.100 0.184 0.000 0.997 33 T CB 1.764 70.673 68.868 0.069 0.000 0.992 33 T HN 0.602 nan 8.240 nan 0.000 0.454 34 A N 3.278 125.890 122.820 -0.347 0.000 2.331 34 A HA 0.778 5.074 4.320 -0.039 0.000 0.320 34 A C -0.421 176.953 177.584 -0.350 0.000 1.138 34 A CA -0.792 50.847 52.037 -0.662 0.000 0.790 34 A CB 0.983 18.997 19.000 -1.643 0.000 1.206 34 A HN 0.900 nan 8.150 nan 0.000 0.470 35 M N 3.774 123.180 119.600 -0.323 0.000 2.044 35 M HA 0.544 5.000 4.480 -0.039 0.000 0.333 35 M C -1.862 174.273 176.300 -0.274 0.000 1.004 35 M CA -0.404 54.779 55.300 -0.194 0.000 0.954 35 M CB -0.041 32.469 32.600 -0.151 0.000 1.468 35 M HN 0.589 nan 8.290 nan 0.000 0.414 36 F N 3.957 123.754 119.950 -0.255 0.000 2.399 36 F HA 0.580 5.083 4.527 -0.039 0.000 0.342 36 F C -0.024 175.651 175.800 -0.207 0.000 1.106 36 F CA -0.185 57.671 58.000 -0.240 0.000 1.196 36 F CB 1.203 40.051 39.000 -0.252 0.000 1.163 36 F HN 0.265 nan 8.300 nan 0.000 0.547 37 V N 4.053 123.933 119.914 -0.057 0.000 2.969 37 V HA 0.174 4.270 4.120 -0.039 0.000 0.304 37 V C 0.493 176.522 176.094 -0.108 0.000 1.192 37 V CA -0.999 61.228 62.300 -0.122 0.000 0.962 37 V CB 1.880 33.617 31.823 -0.143 0.000 1.045 37 V HN 0.700 nan 8.190 nan 0.000 0.428 38 L N 1.083 122.210 121.223 -0.160 0.000 2.093 38 L HA 0.066 4.383 4.340 -0.039 0.000 0.208 38 L C 0.886 177.719 176.870 -0.061 0.000 1.085 38 L CA 1.440 56.218 54.840 -0.103 0.000 0.755 38 L CB 0.030 42.009 42.059 -0.133 0.000 0.904 38 L HN 0.777 nan 8.230 nan 0.000 0.435 39 N N -0.619 118.036 118.700 -0.075 0.000 2.558 39 N HA 0.243 4.960 4.740 -0.039 0.000 0.285 39 N C 0.336 175.812 175.510 -0.057 0.000 1.112 39 N CA 0.229 53.255 53.050 -0.040 0.000 0.857 39 N CB 1.930 40.415 38.487 -0.003 0.000 1.376 39 N HN -0.015 nan 8.380 nan 0.000 0.526 40 A N 2.495 125.278 122.820 -0.062 0.000 2.076 40 A HA -0.135 4.162 4.320 -0.039 0.000 0.220 40 A C 1.165 178.716 177.584 -0.055 0.000 1.160 40 A CA 1.329 53.323 52.037 -0.072 0.000 0.653 40 A CB -0.052 18.903 19.000 -0.076 0.000 0.801 40 A HN 0.691 nan 8.150 nan 0.000 0.455 41 D N -0.751 119.628 120.400 -0.035 0.000 2.363 41 D HA -0.049 4.568 4.640 -0.039 0.000 0.220 41 D C 1.670 177.963 176.300 -0.011 0.000 0.994 41 D CA 1.528 55.515 54.000 -0.021 0.000 0.890 41 D CB -0.164 40.632 40.800 -0.007 0.000 0.906 41 D HN 0.651 nan 8.370 nan 0.000 0.530 42 T N -1.863 112.681 114.554 -0.016 0.000 3.086 42 T HA 0.194 4.520 4.350 -0.039 0.000 0.250 42 T C 1.067 175.747 174.700 -0.033 0.000 1.074 42 T CA -0.362 61.738 62.100 -0.001 0.000 0.988 42 T CB -0.157 68.728 68.868 0.028 0.000 0.988 42 T HN -0.024 nan 8.240 nan 0.000 0.530 43 I N 2.480 123.015 120.570 -0.058 0.000 2.742 43 I HA 0.260 4.407 4.170 -0.039 0.000 0.287 43 I C 1.595 177.669 176.117 -0.072 0.000 1.186 43 I CA 1.338 62.588 61.300 -0.084 0.000 1.417 43 I CB -0.102 37.844 38.000 -0.089 0.000 1.377 43 I HN 0.588 nan 8.210 nan 0.000 0.556 44 G N 4.236 112.965 108.800 -0.119 0.000 2.157 44 G HA2 -0.303 3.634 3.960 -0.039 0.000 0.248 44 G HA3 -0.303 3.634 3.960 -0.039 0.000 0.248 44 G C 0.275 175.164 174.900 -0.018 0.000 0.979 44 G CA 0.055 45.102 45.100 -0.089 0.000 0.650 44 G HN 0.685 nan 8.290 nan 0.000 0.529 45 Q N 0.094 119.868 119.800 -0.043 0.000 2.330 45 Q HA 0.531 4.848 4.340 -0.039 0.000 0.279 45 Q C 0.604 176.626 176.000 0.037 0.000 1.024 45 Q CA 0.091 55.911 55.803 0.028 0.000 0.900 45 Q CB 0.196 28.970 28.738 0.059 0.000 1.221 45 Q HN 0.464 nan 8.270 nan 0.000 0.396 46 M N 3.171 122.770 119.600 -0.001 0.000 2.080 46 M HA 0.168 4.624 4.480 -0.039 0.000 0.350 46 M C 0.131 176.492 176.300 0.102 0.000 1.173 46 M CA -0.183 55.036 55.300 -0.136 0.000 1.052 46 M CB 1.500 33.893 32.600 -0.346 0.000 1.577 46 M HN 0.656 nan 8.290 nan 0.000 0.455 47 S N 0.696 116.548 115.700 0.252 0.000 2.511 47 S HA 0.073 4.519 4.470 -0.039 0.000 0.214 47 S C 0.530 175.286 174.600 0.260 0.000 0.997 47 S CA -0.432 57.920 58.200 0.254 0.000 0.908 47 S CB 0.345 63.698 63.200 0.255 0.000 0.803 47 S HN 0.874 nan 8.310 nan 0.000 0.504 48 C N 1.072 120.550 119.300 0.298 0.000 2.951 48 C HA 0.426 4.862 4.460 -0.039 0.000 0.079 48 C C 0.435 175.443 174.990 0.029 0.000 2.346 48 C CA -0.833 58.313 59.018 0.213 0.000 1.858 48 C CB -0.379 27.386 27.740 0.042 0.000 2.913 48 C HN 0.539 nan 8.230 nan 0.000 0.359 49 N N 1.299 119.802 118.700 -0.328 0.000 2.454 49 N HA 0.109 4.826 4.740 -0.039 0.000 0.260 49 N C -2.381 172.862 175.510 -0.445 0.000 1.218 49 N CA -0.528 51.969 53.050 -0.922 0.000 0.904 49 N CB 0.757 38.899 38.487 -0.575 0.000 1.065 49 N HN 0.304 nan 8.380 nan 0.000 0.462 50 P HA 0.164 nan 4.420 nan 0.000 0.237 50 P C -1.379 175.791 177.300 -0.217 0.000 1.723 50 P CA 0.058 63.016 63.100 -0.236 0.000 0.882 50 P CB 0.249 31.848 31.700 -0.169 0.000 1.810 51 A N 0.581 123.284 122.820 -0.195 0.000 2.498 51 A HA 0.757 5.054 4.320 -0.039 0.000 0.298 51 A C -1.200 176.285 177.584 -0.165 0.000 1.075 51 A CA -0.551 51.367 52.037 -0.199 0.000 0.714 51 A CB 1.456 20.332 19.000 -0.207 0.000 1.299 51 A HN -0.067 nan 8.150 nan 0.000 0.407 52 I N 1.187 121.623 120.570 -0.223 0.000 2.465 52 I HA 0.715 4.862 4.170 -0.039 0.000 0.291 52 I C 0.717 176.713 176.117 -0.203 0.000 1.014 52 I CA 0.688 61.830 61.300 -0.263 0.000 1.093 52 I CB 0.755 38.482 38.000 -0.455 0.000 1.267 52 I HN 1.453 nan 8.210 nan 0.000 0.431 53 G N 3.886 112.638 108.800 -0.080 0.000 2.466 53 G HA2 0.431 4.368 3.960 -0.039 0.000 0.316 53 G HA3 0.431 4.368 3.960 -0.039 0.000 0.316 53 G C -0.342 174.571 174.900 0.022 0.000 1.270 53 G CA 0.043 45.218 45.100 0.125 0.000 0.982 53 G HN 1.584 nan 8.290 nan 0.000 0.506 54 G N -2.367 106.447 108.800 0.023 0.000 2.334 54 G HA2 0.435 4.372 3.960 -0.039 0.000 0.315 54 G HA3 0.435 4.372 3.960 -0.039 0.000 0.315 54 G C 0.747 175.605 174.900 -0.070 0.000 1.284 54 G CA 0.156 45.225 45.100 -0.052 0.000 0.985 54 G HN 1.520 nan 8.290 nan 0.000 0.504 55 I N 0.617 121.132 120.570 -0.092 0.000 2.065 55 I HA -0.237 3.909 4.170 -0.039 0.000 0.236 55 I C 3.167 179.198 176.117 -0.143 0.000 1.028 55 I CA 3.306 64.545 61.300 -0.102 0.000 1.299 55 I CB -1.533 36.410 38.000 -0.096 0.000 1.015 55 I HN 0.959 nan 8.210 nan 0.000 0.396 56 A N -0.530 122.184 122.820 -0.176 0.000 2.014 56 A HA -0.028 4.269 4.320 -0.039 0.000 0.210 56 A C 2.207 179.606 177.584 -0.307 0.000 1.188 56 A CA 0.281 52.075 52.037 -0.404 0.000 0.731 56 A CB -0.207 18.462 19.000 -0.551 0.000 0.858 56 A HN 0.314 nan 8.150 nan 0.000 0.464 57 K N 0.016 120.326 120.400 -0.150 0.000 2.044 57 K HA -0.164 4.132 4.320 -0.039 0.000 0.210 57 K C 2.024 178.617 176.600 -0.010 0.000 1.049 57 K CA 1.470 57.715 56.287 -0.070 0.000 0.927 57 K CB -0.502 31.971 32.500 -0.046 0.000 0.713 57 K HN 0.443 nan 8.250 nan 0.000 0.443 58 G N 1.340 110.150 108.800 0.016 0.000 2.442 58 G HA2 -0.244 3.693 3.960 -0.039 0.000 0.219 58 G HA3 -0.244 3.693 3.960 -0.039 0.000 0.219 58 G C 1.490 176.402 174.900 0.020 0.000 1.141 58 G CA 0.880 46.053 45.100 0.121 0.000 0.763 58 G HN 0.183 nan 8.290 nan 0.000 0.554 59 I N 0.139 120.659 120.570 -0.083 0.000 2.353 59 I HA -0.101 4.045 4.170 -0.039 0.000 0.248 59 I C 2.706 178.812 176.117 -0.017 0.000 1.119 59 I CA 0.272 61.518 61.300 -0.090 0.000 1.417 59 I CB -0.166 37.769 38.000 -0.109 0.000 1.078 59 I HN 0.018 nan 8.210 nan 0.000 0.421 60 V N 0.623 120.532 119.914 -0.008 0.000 2.343 60 V HA -0.231 3.866 4.120 -0.039 0.000 0.247 60 V C 2.469 178.615 176.094 0.086 0.000 1.051 60 V CA 1.476 63.811 62.300 0.058 0.000 1.036 60 V CB -0.291 31.565 31.823 0.054 0.000 0.654 60 V HN 0.225 nan 8.190 nan 0.000 0.451 61 V N -0.226 119.752 119.914 0.106 0.000 2.295 61 V HA -0.239 3.858 4.120 -0.039 0.000 0.246 61 V C 2.686 178.877 176.094 0.162 0.000 1.049 61 V CA 1.871 64.265 62.300 0.157 0.000 1.024 61 V CB -0.805 31.164 31.823 0.243 0.000 0.648 61 V HN 0.435 nan 8.190 nan 0.000 0.447 62 R N 0.149 120.715 120.500 0.109 0.000 2.091 62 R HA -0.189 4.127 4.340 -0.039 0.000 0.238 62 R C 2.194 178.526 176.300 0.052 0.000 1.136 62 R CA 1.737 57.847 56.100 0.017 0.000 0.959 62 R CB -0.535 29.655 30.300 -0.183 0.000 0.856 62 R HN 0.678 nan 8.270 nan 0.000 0.437 63 E N 0.225 120.457 120.200 0.053 0.000 2.072 63 E HA -0.099 4.227 4.350 -0.039 0.000 0.191 63 E C 2.159 178.820 176.600 0.102 0.000 0.985 63 E CA 0.839 57.279 56.400 0.067 0.000 0.801 63 E CB -0.168 29.574 29.700 0.071 0.000 0.750 63 E HN 0.291 nan 8.360 nan 0.000 0.452 64 I N 1.536 122.176 120.570 0.116 0.000 2.208 64 I HA -0.279 3.868 4.170 -0.039 0.000 0.245 64 I C 2.291 178.507 176.117 0.165 0.000 1.097 64 I CA 1.422 62.800 61.300 0.130 0.000 1.363 64 I CB -0.238 37.840 38.000 0.131 0.000 1.051 64 I HN 0.092 nan 8.210 nan 0.000 0.413 65 D N 0.843 121.359 120.400 0.194 0.000 2.144 65 D HA -0.150 4.466 4.640 -0.039 0.000 0.200 65 D C 2.134 178.654 176.300 0.366 0.000 0.978 65 D CA 1.353 55.522 54.000 0.280 0.000 0.833 65 D CB 0.126 41.086 40.800 0.266 0.000 0.961 65 D HN 0.305 nan 8.370 nan 0.000 0.470 66 A N -0.062 122.904 122.820 0.243 0.000 1.929 66 A HA -0.000 4.296 4.320 -0.039 0.000 0.216 66 A C 2.266 179.993 177.584 0.238 0.000 1.176 66 A CA 0.665 52.844 52.037 0.236 0.000 0.628 66 A CB -0.671 18.383 19.000 0.090 0.000 0.816 66 A HN 0.360 nan 8.150 nan 0.000 0.444 67 L N -1.425 119.897 121.223 0.166 0.000 2.465 67 L HA 0.079 4.396 4.340 -0.039 0.000 0.224 67 L C 1.620 178.554 176.870 0.107 0.000 1.145 67 L CA 0.765 55.673 54.840 0.112 0.000 0.834 67 L CB -0.131 41.978 42.059 0.084 0.000 0.944 67 L HN 0.629 nan 8.230 nan 0.000 0.451 68 G N -0.681 108.212 108.800 0.156 0.000 2.143 68 G HA2 -0.160 3.776 3.960 -0.039 0.000 0.175 68 G HA3 -0.160 3.776 3.960 -0.039 0.000 0.175 68 G C 0.399 175.350 174.900 0.084 0.000 1.004 68 G CA -0.313 44.840 45.100 0.088 0.000 0.671 68 G HN 0.480 nan 8.290 nan 0.000 0.512 69 G N -0.954 107.922 108.800 0.126 0.000 2.563 69 G HA2 0.553 4.490 3.960 -0.039 0.000 0.283 69 G HA3 0.553 4.490 3.960 -0.039 0.000 0.283 69 G C 0.618 175.599 174.900 0.135 0.000 1.309 69 G CA 0.238 45.406 45.100 0.113 0.000 1.022 69 G HN 0.070 nan 8.290 nan 0.000 0.501 70 E N -0.631 119.643 120.200 0.124 0.000 2.290 70 E HA 0.004 4.331 4.350 -0.039 0.000 0.197 70 E C 2.350 179.027 176.600 0.128 0.000 0.948 70 E CA -0.096 56.390 56.400 0.143 0.000 0.895 70 E CB -0.102 29.682 29.700 0.139 0.000 0.865 70 E HN 0.553 nan 8.360 nan 0.000 0.486 71 M N 0.667 120.342 119.600 0.125 0.000 2.116 71 M HA -0.212 4.245 4.480 -0.039 0.000 0.255 71 M C 1.967 178.317 176.300 0.083 0.000 1.075 71 M CA 2.333 57.707 55.300 0.123 0.000 1.087 71 M CB -0.365 32.324 32.600 0.148 0.000 1.340 71 M HN 0.144 nan 8.290 nan 0.000 0.402 72 G N 0.069 108.947 108.800 0.130 0.000 2.433 72 G HA2 -0.226 3.710 3.960 -0.039 0.000 0.216 72 G HA3 -0.226 3.710 3.960 -0.039 0.000 0.216 72 G C 1.472 176.458 174.900 0.143 0.000 1.186 72 G CA 1.110 46.314 45.100 0.175 0.000 0.779 72 G HN 0.508 nan 8.290 nan 0.000 0.543 73 K N 0.706 121.184 120.400 0.131 0.000 2.097 73 K HA 0.065 4.362 4.320 -0.039 0.000 0.206 73 K C 2.942 179.428 176.600 -0.189 0.000 1.049 73 K CA 0.887 57.225 56.287 0.085 0.000 0.933 73 K CB -0.226 32.387 32.500 0.189 0.000 0.717 73 K HN 0.271 nan 8.250 nan 0.000 0.442 74 A N 1.761 124.349 122.820 -0.387 0.000 1.865 74 A HA -0.198 4.099 4.320 -0.039 0.000 0.217 74 A C 2.175 179.482 177.584 -0.461 0.000 1.191 74 A CA 1.513 52.973 52.037 -0.960 0.000 0.623 74 A CB -0.552 17.970 19.000 -0.797 0.000 0.826 74 A HN 0.264 nan 8.150 nan 0.000 0.444 75 I N 0.153 120.677 120.570 -0.077 0.000 2.394 75 I HA -0.170 3.977 4.170 -0.039 0.000 0.251 75 I C 1.369 177.655 176.117 0.282 0.000 1.136 75 I CA 1.779 63.134 61.300 0.092 0.000 1.425 75 I CB -0.434 37.506 38.000 -0.100 0.000 1.079 75 I HN 0.251 nan 8.210 nan 0.000 0.425 76 D N -0.227 120.341 120.400 0.280 0.000 2.178 76 D HA -0.223 4.394 4.640 -0.039 0.000 0.201 76 D C 2.059 178.555 176.300 0.327 0.000 0.980 76 D CA 1.152 55.411 54.000 0.432 0.000 0.842 76 D CB -0.093 40.879 40.800 0.286 0.000 0.948 76 D HN 0.444 nan 8.370 nan 0.000 0.472 77 Q N -0.164 119.699 119.800 0.106 0.000 2.269 77 Q HA -0.014 4.302 4.340 -0.039 0.000 0.201 77 Q C 1.461 177.496 176.000 0.058 0.000 0.946 77 Q CA 1.482 57.316 55.803 0.051 0.000 0.877 77 Q CB 0.009 28.719 28.738 -0.046 0.000 0.963 77 Q HN 0.272 nan 8.270 nan 0.000 0.472 78 T N -3.637 110.946 114.554 0.049 0.000 3.040 78 T HA 0.434 4.760 4.350 -0.039 0.000 0.266 78 T C 0.710 175.474 174.700 0.107 0.000 1.005 78 T CA -0.054 62.093 62.100 0.078 0.000 0.906 78 T CB 0.281 69.183 68.868 0.058 0.000 1.082 78 T HN 0.210 nan 8.240 nan 0.000 0.531 79 G N 1.814 110.729 108.800 0.191 0.000 2.467 79 G HA2 0.525 4.462 3.960 -0.039 0.000 0.257 79 G HA3 0.525 4.462 3.960 -0.039 0.000 0.257 79 G C 0.667 175.546 174.900 -0.036 0.000 1.227 79 G CA -0.781 44.293 45.100 -0.044 0.000 0.835 79 G HN 0.677 nan 8.290 nan 0.000 0.556 80 I N -2.175 118.282 120.570 -0.189 0.000 4.025 80 I HA 0.448 4.594 4.170 -0.039 0.000 0.336 80 I C 0.097 176.147 176.117 -0.112 0.000 1.390 80 I CA -0.232 61.023 61.300 -0.075 0.000 1.099 80 I CB 0.253 38.227 38.000 -0.044 0.000 1.049 80 I HN 0.406 nan 8.210 nan 0.000 0.394 81 Q N 1.554 121.150 119.800 -0.339 0.000 2.541 81 Q HA 0.433 4.749 4.340 -0.039 0.000 0.259 81 Q C -2.314 173.399 176.000 -0.479 0.000 0.974 81 Q CA -0.430 55.248 55.803 -0.208 0.000 0.955 81 Q CB 2.265 30.917 28.738 -0.143 0.000 1.517 81 Q HN 0.238 nan 8.270 nan 0.000 0.412 82 F N 2.476 122.484 119.950 0.098 0.000 2.569 82 F HA 0.612 5.115 4.527 -0.041 0.000 0.312 82 F C -0.229 175.629 175.800 0.097 0.000 1.109 82 F CA -0.481 57.608 58.000 0.147 0.000 0.919 82 F CB 1.978 41.124 39.000 0.242 0.000 1.211 82 F HN 0.498 nan 8.300 nan 0.000 0.446 83 K N 0.937 121.464 120.400 0.211 0.000 2.548 83 K HA 0.819 5.116 4.320 -0.039 0.000 0.282 83 K C -1.905 174.730 176.600 0.058 0.000 1.006 83 K CA -1.123 55.243 56.287 0.131 0.000 0.892 83 K CB 2.263 34.812 32.500 0.082 0.000 1.499 83 K HN 0.489 nan 8.250 nan 0.000 0.433 84 M N 2.065 121.700 119.600 0.058 0.000 2.300 84 M HA 0.437 4.894 4.480 -0.039 0.000 0.348 84 M C -1.454 174.850 176.300 0.007 0.000 1.151 84 M CA -0.979 54.328 55.300 0.012 0.000 1.046 84 M CB 1.288 33.935 32.600 0.079 0.000 1.647 84 M HN 0.633 nan 8.290 nan 0.000 0.451 85 L N 3.742 124.950 121.223 -0.026 0.000 2.344 85 L HA 0.470 4.787 4.340 -0.039 0.000 0.272 85 L C 0.329 177.184 176.870 -0.024 0.000 1.035 85 L CA -0.838 53.983 54.840 -0.030 0.000 0.807 85 L CB 1.095 43.119 42.059 -0.058 0.000 1.237 85 L HN 0.851 nan 8.230 nan 0.000 0.442 86 N N -0.186 118.503 118.700 -0.017 0.000 2.758 86 N HA -0.161 4.555 4.740 -0.039 0.000 0.248 86 N C 0.765 176.278 175.510 0.006 0.000 1.076 86 N CA 1.010 54.053 53.050 -0.012 0.000 0.696 86 N CB -0.708 37.765 38.487 -0.024 0.000 0.979 86 N HN 0.907 nan 8.380 nan 0.000 0.550 87 T N -3.799 110.766 114.554 0.018 0.000 3.160 87 T HA 0.047 4.374 4.350 -0.039 0.000 0.257 87 T C 1.069 175.786 174.700 0.028 0.000 1.147 87 T CA 0.483 62.603 62.100 0.034 0.000 1.064 87 T CB 0.094 68.990 68.868 0.046 0.000 0.949 87 T HN 0.320 nan 8.240 nan 0.000 0.526 88 R N 0.639 121.150 120.500 0.018 0.000 2.633 88 R HA 0.340 4.657 4.340 -0.039 0.000 0.348 88 R C 0.284 176.591 176.300 0.012 0.000 1.100 88 R CA -0.128 55.981 56.100 0.014 0.000 1.068 88 R CB 0.300 30.606 30.300 0.010 0.000 1.351 88 R HN 0.338 nan 8.270 nan 0.000 0.575 89 K N 0.283 120.693 120.400 0.017 0.000 2.761 89 K HA 0.210 4.506 4.320 -0.039 0.000 0.196 89 K C -0.288 176.335 176.600 0.039 0.000 1.134 89 K CA -0.040 56.258 56.287 0.017 0.000 1.082 89 K CB 2.011 34.514 32.500 0.005 0.000 0.768 89 K HN 0.285 nan 8.250 nan 0.000 0.475 90 G N 1.884 110.719 108.800 0.058 0.000 2.895 90 G HA2 -0.219 3.717 3.960 -0.039 0.000 0.686 90 G HA3 -0.219 3.717 3.960 -0.039 0.000 0.686 90 G C 0.034 175.016 174.900 0.136 0.000 1.108 90 G CA -0.758 44.416 45.100 0.123 0.000 0.761 90 G HN 0.159 nan 8.290 nan 0.000 0.611 91 K N 0.947 121.454 120.400 0.178 0.000 2.281 91 K HA -0.056 4.241 4.320 -0.039 0.000 0.203 91 K C 2.836 179.480 176.600 0.074 0.000 1.046 91 K CA 1.753 58.129 56.287 0.147 0.000 0.938 91 K CB -0.067 32.545 32.500 0.187 0.000 0.737 91 K HN 0.830 nan 8.250 nan 0.000 0.458 92 A N 1.210 124.039 122.820 0.014 0.000 2.015 92 A HA -0.084 4.213 4.320 -0.039 0.000 0.219 92 A C 2.093 179.577 177.584 -0.167 0.000 1.163 92 A CA 1.401 53.282 52.037 -0.261 0.000 0.646 92 A CB -0.311 18.120 19.000 -0.949 0.000 0.806 92 A HN 0.202 nan 8.150 nan 0.000 0.448 93 V N -2.625 117.234 119.914 -0.092 0.000 3.542 93 V HA 0.165 4.262 4.120 -0.039 0.000 0.296 93 V C 0.337 176.403 176.094 -0.047 0.000 1.364 93 V CA -0.378 61.884 62.300 -0.064 0.000 1.118 93 V CB -1.012 30.783 31.823 -0.046 0.000 0.972 93 V HN 0.512 nan 8.190 nan 0.000 0.430 94 Q N 0.967 120.742 119.800 -0.042 0.000 2.306 94 Q HA 0.640 4.957 4.340 -0.039 0.000 0.241 94 Q C -0.381 175.567 176.000 -0.087 0.000 0.948 94 Q CA 0.006 55.782 55.803 -0.045 0.000 0.886 94 Q CB 1.694 30.425 28.738 -0.013 0.000 1.227 94 Q HN 0.435 nan 8.270 nan 0.000 0.457 95 S N 1.519 117.158 115.700 -0.100 0.000 2.614 95 S HA 0.440 4.887 4.470 -0.039 0.000 0.275 95 S C -2.649 171.862 174.600 -0.148 0.000 1.161 95 S CA -1.393 56.725 58.200 -0.137 0.000 0.969 95 S CB 1.404 64.535 63.200 -0.116 0.000 1.059 95 S HN 0.348 nan 8.310 nan 0.000 0.482 96 P HA 0.314 nan 4.420 nan 0.000 0.275 96 P C -1.043 176.248 177.300 -0.015 0.000 1.228 96 P CA -0.408 62.506 63.100 -0.310 0.000 0.786 96 P CB 0.644 31.841 31.700 -0.839 0.000 0.927 97 R N 1.549 122.117 120.500 0.115 0.000 2.651 97 R HA 0.723 5.039 4.340 -0.039 0.000 0.278 97 R C -1.827 174.605 176.300 0.221 0.000 1.010 97 R CA -0.693 55.544 56.100 0.228 0.000 0.896 97 R CB 1.902 32.218 30.300 0.026 0.000 1.211 97 R HN 0.586 nan 8.270 nan 0.000 0.456 98 A N 2.880 125.769 122.820 0.115 0.000 2.539 98 A HA 0.490 4.787 4.320 -0.039 0.000 0.296 98 A C -1.484 175.934 177.584 -0.278 0.000 1.073 98 A CA -0.800 51.130 52.037 -0.179 0.000 0.700 98 A CB 2.212 21.031 19.000 -0.301 0.000 1.296 98 A HN 0.553 nan 8.150 nan 0.000 0.405 99 Q N 0.500 120.091 119.800 -0.347 0.000 2.257 99 Q HA 0.616 4.933 4.340 -0.039 0.000 0.255 99 Q C -0.135 175.699 176.000 -0.277 0.000 0.920 99 Q CA -0.128 55.523 55.803 -0.253 0.000 0.927 99 Q CB 1.837 30.465 28.738 -0.184 0.000 1.229 99 Q HN 0.896 nan 8.270 nan 0.000 0.433 100 A N 2.116 124.810 122.820 -0.210 0.000 2.320 100 A HA 0.315 4.611 4.320 -0.039 0.000 0.334 100 A C -0.430 177.107 177.584 -0.078 0.000 1.147 100 A CA -0.621 51.325 52.037 -0.152 0.000 0.820 100 A CB 0.810 19.692 19.000 -0.198 0.000 1.218 100 A HN 0.640 nan 8.150 nan 0.000 0.482 101 D N 1.532 121.925 120.400 -0.011 0.000 2.441 101 D HA 0.141 4.757 4.640 -0.039 0.000 0.221 101 D C 0.849 177.181 176.300 0.053 0.000 1.156 101 D CA -0.071 53.942 54.000 0.022 0.000 0.896 101 D CB 0.504 41.329 40.800 0.042 0.000 1.028 101 D HN 0.533 nan 8.370 nan 0.000 0.509 102 K N 2.513 122.927 120.400 0.022 0.000 2.077 102 K HA -0.237 4.060 4.320 -0.039 0.000 0.213 102 K C 1.874 178.532 176.600 0.096 0.000 1.051 102 K CA 1.253 57.559 56.287 0.032 0.000 0.929 102 K CB 0.135 32.647 32.500 0.019 0.000 0.715 102 K HN 0.325 nan 8.250 nan 0.000 0.451 103 K N 0.976 121.425 120.400 0.081 0.000 2.002 103 K HA -0.178 4.119 4.320 -0.039 0.000 0.209 103 K C 2.215 178.873 176.600 0.097 0.000 1.048 103 K CA 1.521 57.856 56.287 0.081 0.000 0.930 103 K CB 0.004 32.541 32.500 0.062 0.000 0.714 103 K HN -0.063 nan 8.250 nan 0.000 0.438 104 R N -0.443 120.117 120.500 0.100 0.000 2.096 104 R HA -0.132 4.185 4.340 -0.039 0.000 0.235 104 R C 2.142 178.525 176.300 0.139 0.000 1.127 104 R CA 1.397 57.560 56.100 0.106 0.000 0.968 104 R CB -0.811 29.544 30.300 0.092 0.000 0.861 104 R HN 0.369 nan 8.270 nan 0.000 0.440 105 Y N 0.930 121.246 120.300 0.028 0.000 2.145 105 Y HA -0.227 4.301 4.550 -0.038 0.000 0.286 105 Y C 2.505 178.442 175.900 0.062 0.000 1.145 105 Y CA 1.841 59.951 58.100 0.017 0.000 1.148 105 Y CB -0.065 38.368 38.460 -0.044 0.000 0.981 105 Y HN -0.043 nan 8.280 nan 0.000 0.507 106 R N 0.595 121.241 120.500 0.245 0.000 2.080 106 R HA -0.215 4.101 4.340 -0.039 0.000 0.236 106 R C 2.073 178.404 176.300 0.052 0.000 1.137 106 R CA 2.294 58.477 56.100 0.139 0.000 0.943 106 R CB -0.411 29.953 30.300 0.106 0.000 0.846 106 R HN 0.487 nan 8.270 nan 0.000 0.431 107 E N -0.659 119.574 120.200 0.056 0.000 2.085 107 E HA -0.267 4.060 4.350 -0.039 0.000 0.194 107 E C 1.828 178.428 176.600 0.001 0.000 0.994 107 E CA 1.660 58.074 56.400 0.022 0.000 0.801 107 E CB -0.341 29.378 29.700 0.033 0.000 0.743 107 E HN 0.462 nan 8.360 nan 0.000 0.453 108 Y N 0.942 121.181 120.300 -0.102 0.000 2.128 108 Y HA -0.266 4.261 4.550 -0.037 0.000 0.284 108 Y C 2.217 178.019 175.900 -0.164 0.000 1.154 108 Y CA 1.543 59.561 58.100 -0.136 0.000 1.149 108 Y CB 0.023 38.370 38.460 -0.187 0.000 0.976 108 Y HN -0.029 nan 8.280 nan 0.000 0.505 109 M N 0.183 119.791 119.600 0.013 0.000 2.229 109 M HA -0.132 4.325 4.480 -0.039 0.000 0.264 109 M C 2.077 178.303 176.300 -0.123 0.000 1.063 109 M CA 1.533 56.796 55.300 -0.062 0.000 1.114 109 M CB -0.926 31.630 32.600 -0.072 0.000 1.387 109 M HN 0.197 nan 8.290 nan 0.000 0.420 110 K N 0.880 121.217 120.400 -0.105 0.000 2.062 110 K HA -0.104 4.193 4.320 -0.039 0.000 0.205 110 K C 1.965 178.482 176.600 -0.139 0.000 1.051 110 K CA 1.461 57.685 56.287 -0.105 0.000 0.941 110 K CB -0.225 32.231 32.500 -0.073 0.000 0.719 110 K HN 0.213 nan 8.250 nan 0.000 0.440 111 K N -0.106 120.188 120.400 -0.176 0.000 2.026 111 K HA -0.088 4.209 4.320 -0.039 0.000 0.208 111 K C 1.814 178.272 176.600 -0.236 0.000 1.048 111 K CA 1.538 57.705 56.287 -0.199 0.000 0.929 111 K CB -0.105 32.260 32.500 -0.225 0.000 0.713 111 K HN 0.013 nan 8.250 nan 0.000 0.439 112 V N 0.983 120.698 119.914 -0.332 0.000 2.332 112 V HA -0.349 3.747 4.120 -0.039 0.000 0.248 112 V C 2.540 178.526 176.094 -0.180 0.000 1.055 112 V CA 1.808 63.936 62.300 -0.287 0.000 1.038 112 V CB -0.516 31.105 31.823 -0.336 0.000 0.651 112 V HN 0.527 nan 8.190 nan 0.000 0.450 113 C N -0.292 118.913 119.300 -0.158 0.000 2.436 113 C HA -0.144 4.293 4.460 -0.039 0.000 0.277 113 C C 2.720 177.629 174.990 -0.135 0.000 1.241 113 C CA 0.993 59.935 59.018 -0.127 0.000 1.721 113 C CB -0.983 26.689 27.740 -0.114 0.000 2.043 113 C HN 0.612 nan 8.230 nan 0.000 0.472 114 E N 0.731 120.849 120.200 -0.137 0.000 2.085 114 E HA -0.171 4.155 4.350 -0.039 0.000 0.194 114 E C 1.346 177.859 176.600 -0.144 0.000 0.994 114 E CA 1.013 57.332 56.400 -0.135 0.000 0.801 114 E CB -0.256 29.373 29.700 -0.118 0.000 0.743 114 E HN 0.651 nan 8.360 nan 0.000 0.453 115 N N 1.105 119.721 118.700 -0.139 0.000 2.398 115 N HA -0.056 4.660 4.740 -0.039 0.000 0.188 115 N C 0.233 175.665 175.510 -0.130 0.000 1.122 115 N CA 0.156 53.127 53.050 -0.131 0.000 0.866 115 N CB 0.313 38.728 38.487 -0.121 0.000 0.970 115 N HN 0.095 nan 8.380 nan 0.000 0.462 116 Q N 2.312 122.031 119.800 -0.134 0.000 2.286 116 Q HA 0.026 4.343 4.340 -0.039 0.000 0.267 116 Q C -0.156 175.765 176.000 -0.131 0.000 1.028 116 Q CA -0.019 55.714 55.803 -0.116 0.000 0.901 116 Q CB 0.365 29.043 28.738 -0.100 0.000 1.183 116 Q HN 0.180 nan 8.270 nan 0.000 0.392 117 E N 4.340 124.478 120.200 -0.104 0.000 2.452 117 E HA -0.133 4.193 4.350 -0.039 0.000 0.261 117 E C -0.331 176.226 176.600 -0.073 0.000 0.987 117 E CA 0.343 56.683 56.400 -0.099 0.000 0.926 117 E CB 0.239 29.903 29.700 -0.060 0.000 0.934 117 E HN 0.857 nan 8.360 nan 0.000 0.452 118 N N 1.159 119.810 118.700 -0.083 0.000 2.965 118 N HA -0.217 4.500 4.740 -0.039 0.000 0.232 118 N C -0.892 174.668 175.510 0.083 0.000 0.913 118 N CA 0.816 53.899 53.050 0.055 0.000 0.981 118 N CB -1.009 37.539 38.487 0.102 0.000 1.077 118 N HN 0.397 nan 8.380 nan 0.000 0.589 119 L N 1.241 122.391 121.223 -0.122 0.000 2.333 119 L HA 0.531 4.848 4.340 -0.039 0.000 0.280 119 L C -1.114 175.621 176.870 -0.225 0.000 1.004 119 L CA -0.809 53.995 54.840 -0.061 0.000 0.820 119 L CB 0.842 42.852 42.059 -0.082 0.000 1.247 119 L HN 0.019 nan 8.230 nan 0.000 0.416 120 Y N 5.119 125.386 120.300 -0.055 0.000 2.376 120 Y HA 0.571 5.097 4.550 -0.039 0.000 0.340 120 Y C -0.118 175.638 175.900 -0.240 0.000 0.965 120 Y CA -0.796 57.248 58.100 -0.093 0.000 1.078 120 Y CB 1.600 40.076 38.460 0.028 0.000 1.193 120 Y HN 0.406 nan 8.280 nan 0.000 0.452 121 I N 4.603 125.114 120.570 -0.098 0.000 2.365 121 I HA 0.321 4.467 4.170 -0.039 0.000 0.291 121 I C -0.418 175.519 176.117 -0.300 0.000 1.004 121 I CA -0.725 60.447 61.300 -0.213 0.000 1.311 121 I CB 0.803 38.707 38.000 -0.161 0.000 1.401 121 I HN 0.366 nan 8.210 nan 0.000 0.491 122 K N 6.587 126.674 120.400 -0.521 0.000 2.535 122 K HA 0.249 4.546 4.320 -0.039 0.000 0.253 122 K C -0.832 175.506 176.600 -0.437 0.000 0.953 122 K CA -0.546 55.355 56.287 -0.644 0.000 0.863 122 K CB 1.957 33.583 32.500 -1.456 0.000 1.111 122 K HN 0.561 nan 8.250 nan 0.000 0.431 123 Q N 2.952 122.620 119.800 -0.220 0.000 2.389 123 Q HA 0.131 4.447 4.340 -0.039 0.000 0.244 123 Q C -1.089 174.890 176.000 -0.035 0.000 1.056 123 Q CA 0.392 56.129 55.803 -0.110 0.000 0.908 123 Q CB 0.563 29.256 28.738 -0.076 0.000 1.273 123 Q HN 0.587 nan 8.270 nan 0.000 0.471 124 E N 2.623 122.847 120.200 0.040 0.000 2.401 124 E HA 0.057 4.383 4.350 -0.039 0.000 0.283 124 E C -1.900 174.788 176.600 0.145 0.000 1.053 124 E CA -0.479 55.998 56.400 0.129 0.000 0.842 124 E CB 1.393 31.238 29.700 0.242 0.000 1.222 124 E HN 0.601 nan 8.360 nan 0.000 0.429 125 E N 2.834 123.079 120.200 0.075 0.000 2.130 125 E HA 0.270 4.596 4.350 -0.039 0.000 0.284 125 E C -0.916 175.662 176.600 -0.036 0.000 1.018 125 E CA -0.529 55.879 56.400 0.013 0.000 0.817 125 E CB 1.142 30.846 29.700 0.006 0.000 1.078 125 E HN 0.219 nan 8.360 nan 0.000 0.396 126 V N 5.949 125.784 119.914 -0.133 0.000 2.470 126 V HA -0.011 4.086 4.120 -0.039 0.000 0.276 126 V C 1.132 177.132 176.094 -0.157 0.000 1.040 126 V CA 0.055 62.209 62.300 -0.242 0.000 1.008 126 V CB 0.968 32.537 31.823 -0.422 0.000 0.990 126 V HN 0.704 nan 8.190 nan 0.000 0.477 127 V N 0.335 120.177 119.914 -0.119 0.000 3.528 127 V HA 0.503 4.600 4.120 -0.039 0.000 0.294 127 V C 0.124 176.172 176.094 -0.076 0.000 1.404 127 V CA 0.271 62.532 62.300 -0.067 0.000 1.065 127 V CB 0.358 32.167 31.823 -0.023 0.000 0.904 127 V HN 0.801 nan 8.190 nan 0.000 0.435 128 D N -0.789 119.515 120.400 -0.161 0.000 2.685 128 D HA 0.494 5.111 4.640 -0.039 0.000 0.236 128 D C -1.533 174.534 176.300 -0.388 0.000 1.233 128 D CA -0.345 53.531 54.000 -0.207 0.000 0.760 128 D CB 2.049 42.812 40.800 -0.062 0.000 1.410 128 D HN 0.138 nan 8.370 nan 0.000 0.439 129 I N 2.379 122.529 120.570 -0.701 0.000 2.406 129 I HA 0.378 4.524 4.170 -0.039 0.000 0.290 129 I C -0.360 175.525 176.117 -0.386 0.000 0.999 129 I CA -0.978 59.887 61.300 -0.725 0.000 1.124 129 I CB 1.539 38.766 38.000 -1.288 0.000 1.289 129 I HN 0.300 nan 8.210 nan 0.000 0.441 130 I N 7.566 128.034 120.570 -0.171 0.000 2.352 130 I HA 0.207 4.354 4.170 -0.039 0.000 0.290 130 I C -0.003 176.120 176.117 0.009 0.000 1.036 130 I CA -0.104 61.187 61.300 -0.015 0.000 1.336 130 I CB 1.102 39.117 38.000 0.025 0.000 1.407 130 I HN 0.135 nan 8.210 nan 0.000 0.497 131 V N 6.421 126.397 119.914 0.103 0.000 2.604 131 V HA 0.569 4.666 4.120 -0.039 0.000 0.305 131 V C -0.248 175.941 176.094 0.159 0.000 1.043 131 V CA -0.965 61.403 62.300 0.115 0.000 0.888 131 V CB 1.951 33.835 31.823 0.102 0.000 0.995 131 V HN 0.577 nan 8.190 nan 0.000 0.429 132 K N 3.785 124.254 120.400 0.115 0.000 2.559 132 K HA 0.492 4.788 4.320 -0.039 0.000 0.249 132 K C 0.051 176.709 176.600 0.098 0.000 0.958 132 K CA -0.182 56.168 56.287 0.106 0.000 0.901 132 K CB 0.238 32.785 32.500 0.079 0.000 1.124 132 K HN 0.583 nan 8.250 nan 0.000 0.437 133 N N 4.586 123.352 118.700 0.110 0.000 2.756 133 N HA -0.210 4.506 4.740 -0.039 0.000 0.248 133 N C -1.039 174.529 175.510 0.097 0.000 1.062 133 N CA 1.051 54.157 53.050 0.094 0.000 0.696 133 N CB -0.989 37.539 38.487 0.068 0.000 0.946 133 N HN 0.903 nan 8.380 nan 0.000 0.548 134 N N -2.049 116.730 118.700 0.131 0.000 2.741 134 N HA -0.248 4.469 4.740 -0.039 0.000 0.250 134 N C -0.173 175.379 175.510 0.070 0.000 1.115 134 N CA 1.446 54.560 53.050 0.108 0.000 0.724 134 N CB -0.757 37.783 38.487 0.090 0.000 1.090 134 N HN 0.769 nan 8.380 nan 0.000 0.558 135 Q N 0.352 120.194 119.800 0.071 0.000 2.321 135 Q HA 0.546 4.863 4.340 -0.039 0.000 0.270 135 Q C -0.886 175.144 176.000 0.049 0.000 1.032 135 Q CA -0.659 55.178 55.803 0.057 0.000 0.784 135 Q CB 1.871 30.644 28.738 0.060 0.000 1.264 135 Q HN 0.059 nan 8.270 nan 0.000 0.448 136 V N 4.710 124.647 119.914 0.039 0.000 2.585 136 V HA 0.132 4.229 4.120 -0.039 0.000 0.296 136 V C 0.486 176.602 176.094 0.036 0.000 1.035 136 V CA 0.545 62.857 62.300 0.021 0.000 1.084 136 V CB 1.158 32.996 31.823 0.025 0.000 0.953 136 V HN 0.795 nan 8.190 nan 0.000 0.483 137 V N 3.340 123.272 119.914 0.029 0.000 3.380 137 V HA 0.650 4.747 4.120 -0.039 0.000 0.277 137 V C 0.546 176.670 176.094 0.050 0.000 1.590 137 V CA 1.017 63.345 62.300 0.046 0.000 1.019 137 V CB 0.556 32.410 31.823 0.053 0.000 0.828 137 V HN 1.005 nan 8.190 nan 0.000 0.427 138 G N -0.691 108.124 108.800 0.026 0.000 2.548 138 G HA2 0.572 4.509 3.960 -0.039 0.000 0.301 138 G HA3 0.572 4.509 3.960 -0.039 0.000 0.301 138 G C -2.122 172.761 174.900 -0.029 0.000 1.349 138 G CA 0.039 45.162 45.100 0.039 0.000 0.792 138 G HN 0.307 nan 8.290 nan 0.000 0.481 139 V N -0.114 119.798 119.914 -0.003 0.000 3.012 139 V HA 0.682 4.779 4.120 -0.039 0.000 0.307 139 V C -0.606 175.476 176.094 -0.020 0.000 1.166 139 V CA -0.864 61.370 62.300 -0.109 0.000 0.974 139 V CB 2.292 33.959 31.823 -0.260 0.000 1.040 139 V HN 0.808 nan 8.190 nan 0.000 0.428 140 R N 1.171 121.622 120.500 -0.081 0.000 2.670 140 R HA 0.767 5.084 4.340 -0.039 0.000 0.289 140 R C -0.411 175.861 176.300 -0.047 0.000 0.965 140 R CA -0.551 55.544 56.100 -0.009 0.000 0.899 140 R CB 2.386 32.677 30.300 -0.015 0.000 1.173 140 R HN 0.917 nan 8.270 nan 0.000 0.456 141 T N -1.805 112.771 114.554 0.036 0.000 2.938 141 T HA 0.140 4.466 4.350 -0.039 0.000 0.285 141 T C 0.879 175.601 174.700 0.037 0.000 1.028 141 T CA -0.945 61.175 62.100 0.034 0.000 1.005 141 T CB 1.054 70.013 68.868 0.152 0.000 1.157 141 T HN 0.663 nan 8.240 nan 0.000 0.550 142 N N 0.431 119.152 118.700 0.035 0.000 2.515 142 N HA 0.003 4.720 4.740 -0.039 0.000 0.191 142 N C 0.822 176.356 175.510 0.041 0.000 1.182 142 N CA 0.166 53.234 53.050 0.030 0.000 0.879 142 N CB -0.544 37.959 38.487 0.027 0.000 0.984 142 N HN 0.684 nan 8.380 nan 0.000 0.453 143 L N -0.698 120.561 121.223 0.061 0.000 2.700 143 L HA 0.346 4.662 4.340 -0.039 0.000 0.234 143 L C 0.991 177.893 176.870 0.053 0.000 1.156 143 L CA 0.002 54.878 54.840 0.060 0.000 0.946 143 L CB -0.217 41.890 42.059 0.081 0.000 1.216 143 L HN 0.243 nan 8.230 nan 0.000 0.493 144 G N 0.723 109.549 108.800 0.042 0.000 2.176 144 G HA2 -0.236 3.701 3.960 -0.039 0.000 0.252 144 G HA3 -0.236 3.701 3.960 -0.039 0.000 0.252 144 G C -0.033 174.901 174.900 0.056 0.000 1.024 144 G CA 0.288 45.404 45.100 0.027 0.000 0.755 144 G HN 0.177 nan 8.290 nan 0.000 0.507 145 V N -0.539 119.422 119.914 0.078 0.000 3.019 145 V HA 0.815 4.911 4.120 -0.039 0.000 0.317 145 V C 0.185 176.335 176.094 0.094 0.000 1.094 145 V CA -0.591 61.755 62.300 0.077 0.000 1.000 145 V CB 2.101 33.920 31.823 -0.006 0.000 1.060 145 V HN 0.420 nan 8.190 nan 0.000 0.443 146 E N 0.936 121.163 120.200 0.045 0.000 2.272 146 E HA 0.525 4.852 4.350 -0.039 0.000 0.269 146 E C -2.183 174.368 176.600 -0.080 0.000 0.877 146 E CA -0.524 55.925 56.400 0.081 0.000 0.755 146 E CB 2.006 31.847 29.700 0.235 0.000 1.192 146 E HN 0.587 nan 8.360 nan 0.000 0.422 147 Y N 1.799 122.166 120.300 0.111 0.000 2.409 147 Y HA 0.348 4.875 4.550 -0.038 0.000 0.343 147 Y C 0.067 176.049 175.900 0.136 0.000 0.973 147 Y CA -0.892 57.312 58.100 0.173 0.000 1.064 147 Y CB 1.723 40.367 38.460 0.307 0.000 1.207 147 Y HN 0.247 nan 8.280 nan 0.000 0.452 148 K N 1.721 122.280 120.400 0.266 0.000 2.298 148 K HA 0.489 4.786 4.320 -0.039 0.000 0.280 148 K C -0.207 176.528 176.600 0.224 0.000 1.032 148 K CA -0.161 56.231 56.287 0.175 0.000 0.958 148 K CB 1.208 33.765 32.500 0.096 0.000 0.978 148 K HN 0.684 nan 8.250 nan 0.000 0.472 149 T N 0.950 115.599 114.554 0.159 0.000 2.853 149 T HA 0.251 4.578 4.350 -0.039 0.000 0.311 149 T C -0.134 174.624 174.700 0.096 0.000 1.307 149 T CA -0.738 61.456 62.100 0.156 0.000 1.019 149 T CB 1.247 70.203 68.868 0.146 0.000 1.264 149 T HN 0.581 nan 8.240 nan 0.000 0.497 150 K N 0.688 121.139 120.400 0.085 0.000 2.334 150 K HA 0.602 4.899 4.320 -0.039 0.000 0.195 150 K C 0.407 177.049 176.600 0.070 0.000 1.045 150 K CA 0.091 56.418 56.287 0.066 0.000 1.004 150 K CB 0.749 33.281 32.500 0.054 0.000 0.837 150 K HN 0.596 nan 8.250 nan 0.000 0.510 151 A N 0.686 123.546 122.820 0.066 0.000 2.572 151 A HA 0.631 4.928 4.320 -0.039 0.000 0.295 151 A C -1.435 176.197 177.584 0.080 0.000 1.072 151 A CA -0.619 51.482 52.037 0.107 0.000 0.691 151 A CB 1.848 20.909 19.000 0.101 0.000 1.291 151 A HN -0.100 nan 8.150 nan 0.000 0.404 152 V N 0.917 120.911 119.914 0.134 0.000 2.709 152 V HA 0.565 4.662 4.120 -0.039 0.000 0.308 152 V C -0.847 175.354 176.094 0.178 0.000 1.062 152 V CA -0.537 61.809 62.300 0.078 0.000 0.901 152 V CB 1.973 33.790 31.823 -0.011 0.000 1.003 152 V HN 0.757 nan 8.190 nan 0.000 0.425 153 V N 5.190 125.167 119.914 0.106 0.000 2.350 153 V HA 0.404 4.501 4.120 -0.039 0.000 0.285 153 V C -0.222 175.936 176.094 0.107 0.000 1.014 153 V CA -0.591 61.805 62.300 0.159 0.000 0.831 153 V CB 1.836 33.699 31.823 0.066 0.000 1.000 153 V HN 0.618 nan 8.190 nan 0.000 0.433 154 V N 4.656 124.677 119.914 0.177 0.000 2.406 154 V HA 0.468 4.565 4.120 -0.039 0.000 0.272 154 V C 0.770 176.885 176.094 0.035 0.000 1.043 154 V CA 0.020 62.329 62.300 0.015 0.000 0.915 154 V CB 1.365 33.145 31.823 -0.072 0.000 0.988 154 V HN 1.021 nan 8.190 nan 0.000 0.466 155 T N -1.374 113.145 114.554 -0.058 0.000 3.866 155 T HA 0.053 4.379 4.350 -0.039 0.000 0.241 155 T C 0.963 175.625 174.700 -0.063 0.000 1.017 155 T CA 0.203 62.312 62.100 0.014 0.000 1.300 155 T CB 0.046 68.940 68.868 0.044 0.000 0.968 155 T HN 0.714 nan 8.240 nan 0.000 0.595 156 T N -1.374 113.058 114.554 -0.203 0.000 3.139 156 T HA 0.329 4.655 4.350 -0.039 0.000 0.267 156 T C 1.931 176.657 174.700 0.044 0.000 1.164 156 T CA 0.731 62.727 62.100 -0.172 0.000 1.075 156 T CB -0.865 67.804 68.868 -0.331 0.000 0.904 156 T HN 1.295 nan 8.240 nan 0.000 0.540 157 G N 2.023 110.885 108.800 0.104 0.000 2.660 157 G HA2 -0.413 3.523 3.960 -0.039 0.000 0.321 157 G HA3 -0.413 3.523 3.960 -0.039 0.000 0.321 157 G C 0.960 175.835 174.900 -0.042 0.000 1.246 157 G CA 1.625 46.799 45.100 0.123 0.000 1.000 157 G HN 1.233 nan 8.290 nan 0.000 0.550 158 T N -2.235 112.267 114.554 -0.087 0.000 3.206 158 T HA 0.575 4.902 4.350 -0.039 0.000 0.253 158 T C 1.532 176.179 174.700 -0.088 0.000 1.042 158 T CA 1.004 62.819 62.100 -0.475 0.000 0.931 158 T CB -0.073 68.531 68.868 -0.439 0.000 1.029 158 T HN 0.344 nan 8.240 nan 0.000 0.564 159 F N 0.516 120.459 119.950 -0.011 0.000 2.374 159 F HA 0.429 4.932 4.527 -0.040 0.000 0.291 159 F C 1.007 176.854 175.800 0.077 0.000 1.084 159 F CA -0.859 57.166 58.000 0.042 0.000 1.413 159 F CB -0.239 38.762 39.000 0.003 0.000 1.099 159 F HN 0.167 nan 8.300 nan 0.000 0.534 160 L N 2.559 123.942 121.223 0.266 0.000 2.654 160 L HA -0.013 4.304 4.340 -0.039 0.000 0.271 160 L C 0.512 177.504 176.870 0.204 0.000 1.169 160 L CA 0.065 55.018 54.840 0.188 0.000 0.947 160 L CB -0.995 41.148 42.059 0.140 0.000 1.232 160 L HN 0.289 nan 8.230 nan 0.000 0.486 161 N N 2.666 121.459 118.700 0.155 0.000 2.721 161 N HA -0.173 4.543 4.740 -0.039 0.000 0.249 161 N C 0.487 176.079 175.510 0.137 0.000 1.072 161 N CA 1.017 54.143 53.050 0.127 0.000 0.710 161 N CB -1.061 37.496 38.487 0.116 0.000 0.993 161 N HN 0.843 nan 8.380 nan 0.000 0.547 162 G N -0.178 108.708 108.800 0.144 0.000 2.380 162 G HA2 0.391 4.327 3.960 -0.039 0.000 0.242 162 G HA3 0.391 4.327 3.960 -0.039 0.000 0.242 162 G C 0.162 175.107 174.900 0.075 0.000 1.298 162 G CA -0.097 45.085 45.100 0.136 0.000 0.878 162 G HN 0.125 nan 8.290 nan 0.000 0.542 163 V N 4.080 124.055 119.914 0.102 0.000 2.525 163 V HA 0.299 4.396 4.120 -0.039 0.000 0.299 163 V C 0.092 176.186 176.094 0.001 0.000 1.034 163 V CA -0.605 61.680 62.300 -0.024 0.000 0.863 163 V CB 1.610 33.372 31.823 -0.102 0.000 0.999 163 V HN 0.662 nan 8.190 nan 0.000 0.423 164 I N 4.964 125.488 120.570 -0.077 0.000 2.395 164 I HA 0.349 4.496 4.170 -0.039 0.000 0.289 164 I C -0.885 175.184 176.117 -0.080 0.000 1.023 164 I CA -0.104 61.214 61.300 0.030 0.000 1.350 164 I CB 0.718 38.661 38.000 -0.094 0.000 1.409 164 I HN 0.500 nan 8.210 nan 0.000 0.507 165 Y N 6.746 127.121 120.300 0.125 0.000 2.341 165 Y HA 0.641 5.168 4.550 -0.038 0.000 0.338 165 Y C -0.142 175.810 175.900 0.087 0.000 0.965 165 Y CA -0.576 57.571 58.100 0.079 0.000 1.108 165 Y CB 1.418 39.917 38.460 0.064 0.000 1.180 165 Y HN 0.303 nan 8.280 nan 0.000 0.458 166 I N 3.410 124.078 120.570 0.164 0.000 2.563 166 I HA 0.449 4.596 4.170 -0.039 0.000 0.285 166 I C 0.508 176.656 176.117 0.052 0.000 1.123 166 I CA -0.510 60.849 61.300 0.098 0.000 1.059 166 I CB 1.547 39.573 38.000 0.045 0.000 1.229 166 I HN 0.854 nan 8.210 nan 0.000 0.442 167 G N 5.775 114.600 108.800 0.041 0.000 2.611 167 G HA2 -0.367 3.569 3.960 -0.039 0.000 0.301 167 G HA3 -0.367 3.569 3.960 -0.039 0.000 0.301 167 G C 0.313 175.241 174.900 0.047 0.000 1.233 167 G CA 0.941 46.050 45.100 0.015 0.000 0.993 167 G HN 0.872 nan 8.290 nan 0.000 0.553 168 D N 0.670 121.085 120.400 0.024 0.000 2.349 168 D HA 0.241 4.858 4.640 -0.039 0.000 0.214 168 D C 0.655 176.966 176.300 0.017 0.000 1.063 168 D CA 0.259 54.281 54.000 0.036 0.000 0.847 168 D CB 0.254 41.065 40.800 0.017 0.000 0.933 168 D HN 0.352 nan 8.370 nan 0.000 0.513 169 K N 0.720 121.119 120.400 -0.001 0.000 2.249 169 K HA 0.383 4.679 4.320 -0.039 0.000 0.280 169 K C -0.166 176.380 176.600 -0.091 0.000 1.033 169 K CA -0.104 56.160 56.287 -0.040 0.000 0.946 169 K CB 1.438 33.912 32.500 -0.044 0.000 1.005 169 K HN 0.196 nan 8.250 nan 0.000 0.469 170 M N 4.172 123.682 119.600 -0.149 0.000 2.190 170 M HA 0.449 4.906 4.480 -0.039 0.000 0.312 170 M C -0.578 175.598 176.300 -0.207 0.000 0.990 170 M CA -0.425 54.697 55.300 -0.298 0.000 0.927 170 M CB 1.260 33.656 32.600 -0.340 0.000 1.571 170 M HN 0.334 nan 8.290 nan 0.000 0.427 171 I N 4.498 124.942 120.570 -0.209 0.000 2.466 171 I HA 0.444 4.591 4.170 -0.039 0.000 0.289 171 I C -2.349 173.693 176.117 -0.126 0.000 1.026 171 I CA -2.161 59.055 61.300 -0.140 0.000 1.078 171 I CB 2.086 40.011 38.000 -0.125 0.000 1.249 171 I HN 0.314 nan 8.210 nan 0.000 0.429 172 P HA 0.269 nan 4.420 nan 0.000 0.266 172 P C -0.085 177.183 177.300 -0.052 0.000 1.195 172 P CA 0.153 63.220 63.100 -0.055 0.000 0.768 172 P CB 0.687 32.369 31.700 -0.029 0.000 0.838 173 G N 0.913 109.688 108.800 -0.042 0.000 2.358 173 G HA2 0.361 4.297 3.960 -0.039 0.000 0.303 173 G HA3 0.361 4.297 3.960 -0.039 0.000 0.303 173 G C 0.390 175.202 174.900 -0.146 0.000 1.537 173 G CA -0.166 44.891 45.100 -0.070 0.000 0.928 173 G HN 0.516 nan 8.290 nan 0.000 0.656 174 G N -0.866 107.718 108.800 -0.361 0.000 2.662 174 G HA2 0.447 4.384 3.960 -0.039 0.000 0.212 174 G HA3 0.447 4.384 3.960 -0.039 0.000 0.212 174 G C 0.699 175.104 174.900 -0.824 0.000 1.141 174 G CA 0.513 45.055 45.100 -0.931 0.000 0.797 174 G HN 0.653 nan 8.290 nan 0.000 0.531 175 R N -1.522 118.690 120.500 -0.480 0.000 2.716 175 R HA 0.308 4.625 4.340 -0.039 0.000 0.271 175 R C -1.774 174.427 176.300 -0.166 0.000 1.028 175 R CA -1.034 54.967 56.100 -0.166 0.000 0.883 175 R CB 1.217 31.465 30.300 -0.087 0.000 1.250 175 R HN 0.070 nan 8.270 nan 0.000 0.465 176 L N 1.663 122.729 121.223 -0.261 0.000 2.584 176 L HA 0.176 4.493 4.340 -0.039 0.000 0.272 176 L C 1.092 177.862 176.870 -0.168 0.000 1.195 176 L CA 2.190 56.766 54.840 -0.441 0.000 0.920 176 L CB 0.312 41.938 42.059 -0.721 0.000 1.173 176 L HN 0.952 nan 8.230 nan 0.000 0.489 177 G N 2.808 111.526 108.800 -0.137 0.000 2.179 177 G HA2 -0.235 3.702 3.960 -0.039 0.000 0.260 177 G HA3 -0.235 3.702 3.960 -0.039 0.000 0.260 177 G C 0.238 175.130 174.900 -0.013 0.000 0.977 177 G CA 0.393 45.459 45.100 -0.057 0.000 0.641 177 G HN 0.609 nan 8.290 nan 0.000 0.533 178 E N 0.534 120.726 120.200 -0.014 0.000 2.336 178 E HA 0.516 4.843 4.350 -0.039 0.000 0.267 178 E C -2.405 174.229 176.600 0.056 0.000 0.906 178 E CA -1.999 54.436 56.400 0.059 0.000 0.781 178 E CB 2.718 32.503 29.700 0.142 0.000 1.261 178 E HN 0.170 nan 8.360 nan 0.000 0.436 179 P HA 0.151 nan 4.420 nan 0.000 0.277 179 P C -0.978 176.448 177.300 0.211 0.000 1.271 179 P CA -0.297 62.876 63.100 0.122 0.000 0.795 179 P CB 1.035 32.803 31.700 0.113 0.000 1.101 180 R N -0.900 119.701 120.500 0.168 0.000 2.919 180 R HA 0.701 5.017 4.340 -0.039 0.000 0.260 180 R C -0.453 175.963 176.300 0.194 0.000 1.067 180 R CA -0.807 55.428 56.100 0.226 0.000 1.003 180 R CB 0.913 31.278 30.300 0.108 0.000 1.192 180 R HN 0.494 nan 8.270 nan 0.000 0.488 181 S N -0.706 115.113 115.700 0.198 0.000 2.651 181 S HA 0.378 4.825 4.470 -0.039 0.000 0.291 181 S C -0.144 174.512 174.600 0.094 0.000 1.141 181 S CA -0.789 57.476 58.200 0.108 0.000 1.027 181 S CB 2.104 65.342 63.200 0.064 0.000 1.043 181 S HN 0.859 nan 8.310 nan 0.000 0.530 182 E N 1.024 121.264 120.200 0.067 0.000 3.454 182 E HA 0.193 4.520 4.350 -0.039 0.000 0.208 182 E C 2.030 178.671 176.600 0.069 0.000 1.153 182 E CA 0.238 56.680 56.400 0.070 0.000 1.553 182 E CB -0.833 28.902 29.700 0.059 0.000 1.423 182 E HN 0.707 nan 8.360 nan 0.000 0.662 183 G N 2.540 111.371 108.800 0.052 0.000 2.556 183 G HA2 -0.310 3.627 3.960 -0.039 0.000 0.220 183 G HA3 -0.310 3.627 3.960 -0.039 0.000 0.220 183 G C 1.542 176.488 174.900 0.076 0.000 1.156 183 G CA 1.239 46.372 45.100 0.054 0.000 0.766 183 G HN 0.110 nan 8.290 nan 0.000 0.583 184 L N 2.001 123.259 121.223 0.058 0.000 2.189 184 L HA -0.147 4.169 4.340 -0.039 0.000 0.214 184 L C 3.125 180.139 176.870 0.241 0.000 1.097 184 L CA 2.407 57.301 54.840 0.090 0.000 0.764 184 L CB -0.581 41.489 42.059 0.018 0.000 0.900 184 L HN 0.413 nan 8.230 nan 0.000 0.436 185 S N -1.998 113.835 115.700 0.222 0.000 2.419 185 S HA -0.183 4.263 4.470 -0.039 0.000 0.233 185 S C 1.664 176.410 174.600 0.243 0.000 1.016 185 S CA 1.141 59.507 58.200 0.276 0.000 0.974 185 S CB -0.657 62.655 63.200 0.187 0.000 0.786 185 S HN 0.527 nan 8.310 nan 0.000 0.492 186 D N 0.840 121.349 120.400 0.182 0.000 2.178 186 D HA -0.017 4.599 4.640 -0.039 0.000 0.202 186 D C 1.472 177.874 176.300 0.170 0.000 0.974 186 D CA 0.817 54.906 54.000 0.147 0.000 0.841 186 D CB -0.415 40.452 40.800 0.112 0.000 0.953 186 D HN 0.554 nan 8.370 nan 0.000 0.478 187 F N 0.807 120.785 119.950 0.048 0.000 2.146 187 F HA -0.229 4.274 4.527 -0.039 0.000 0.298 187 F C 1.950 177.783 175.800 0.054 0.000 1.096 187 F CA 1.207 59.211 58.000 0.007 0.000 1.275 187 F CB -0.472 38.401 39.000 -0.211 0.000 1.008 187 F HN -0.134 nan 8.300 nan 0.000 0.480 188 Y N 0.732 120.992 120.300 -0.066 0.000 2.314 188 Y HA -0.045 4.483 4.550 -0.038 0.000 0.293 188 Y C 2.580 178.538 175.900 0.097 0.000 1.129 188 Y CA 1.533 59.571 58.100 -0.103 0.000 1.201 188 Y CB -0.590 37.869 38.460 -0.001 0.000 0.999 188 Y HN -0.011 nan 8.280 nan 0.000 0.541 189 R N -0.367 120.252 120.500 0.200 0.000 2.075 189 R HA -0.117 4.199 4.340 -0.039 0.000 0.232 189 R C 2.295 178.633 176.300 0.064 0.000 1.126 189 R CA 1.174 57.354 56.100 0.132 0.000 0.963 189 R CB -0.356 30.001 30.300 0.095 0.000 0.858 189 R HN 0.207 nan 8.270 nan 0.000 0.435 190 R N -0.057 120.458 120.500 0.025 0.000 2.170 190 R HA -0.124 4.193 4.340 -0.039 0.000 0.242 190 R C 0.786 176.953 176.300 -0.223 0.000 1.145 190 R CA 1.389 57.441 56.100 -0.081 0.000 0.984 190 R CB -0.005 30.267 30.300 -0.047 0.000 0.869 190 R HN 0.127 nan 8.270 nan 0.000 0.455 191 F N -0.059 119.805 119.950 -0.143 0.000 2.641 191 F HA 0.163 4.667 4.527 -0.039 0.000 0.302 191 F C -0.041 175.678 175.800 -0.136 0.000 1.098 191 F CA -0.237 57.686 58.000 -0.128 0.000 1.318 191 F CB 0.503 39.422 39.000 -0.134 0.000 1.035 191 F HN -0.019 nan 8.300 nan 0.000 0.551 192 D N -0.150 120.281 120.400 0.052 0.000 2.746 192 D HA -0.245 4.372 4.640 -0.039 0.000 0.236 192 D C -0.503 175.785 176.300 -0.020 0.000 1.129 192 D CA 0.545 54.541 54.000 -0.007 0.000 0.691 192 D CB -1.343 39.403 40.800 -0.090 0.000 1.077 192 D HN 0.088 nan 8.370 nan 0.000 0.432 193 F N -0.092 119.893 119.950 0.059 0.000 2.384 193 F HA 0.433 4.936 4.527 -0.039 0.000 0.338 193 F C -1.391 174.411 175.800 0.003 0.000 1.103 193 F CA -1.857 56.180 58.000 0.062 0.000 1.157 193 F CB 0.766 39.891 39.000 0.209 0.000 1.167 193 F HN -0.175 nan 8.300 nan 0.000 0.529 194 P HA 0.333 nan 4.420 nan 0.000 0.275 194 P C -1.111 176.185 177.300 -0.006 0.000 1.228 194 P CA -0.188 62.926 63.100 0.022 0.000 0.786 194 P CB 0.728 32.404 31.700 -0.038 0.000 0.927 195 L N 3.246 124.445 121.223 -0.040 0.000 2.436 195 L HA 0.611 4.928 4.340 -0.039 0.000 0.268 195 L C -0.038 176.756 176.870 -0.127 0.000 0.974 195 L CA -0.732 54.054 54.840 -0.090 0.000 0.826 195 L CB 1.514 43.563 42.059 -0.016 0.000 1.291 195 L HN 0.359 nan 8.230 nan 0.000 0.406 196 I N -0.565 119.871 120.570 -0.223 0.000 3.174 196 I HA 0.668 4.815 4.170 -0.039 0.000 0.313 196 I C -1.138 174.776 176.117 -0.339 0.000 1.155 196 I CA -1.082 60.061 61.300 -0.262 0.000 0.977 196 I CB 2.531 40.324 38.000 -0.344 0.000 1.248 196 I HN 0.542 nan 8.210 nan 0.000 0.453 197 R N 2.159 122.489 120.500 -0.283 0.000 2.534 197 R HA 0.634 4.951 4.340 -0.039 0.000 0.301 197 R C -1.704 174.475 176.300 -0.202 0.000 0.961 197 R CA -0.572 55.361 56.100 -0.279 0.000 0.871 197 R CB 2.038 32.265 30.300 -0.121 0.000 1.170 197 R HN 0.386 nan 8.270 nan 0.000 0.446 198 F N 1.454 121.103 119.950 -0.501 0.000 2.507 198 F HA 0.501 5.007 4.527 -0.035 0.000 0.327 198 F C 0.239 175.755 175.800 -0.473 0.000 1.068 198 F CA -1.219 56.518 58.000 -0.438 0.000 0.965 198 F CB 1.715 40.498 39.000 -0.361 0.000 1.192 198 F HN 0.199 nan 8.300 nan 0.000 0.476 199 K N 1.420 121.816 120.400 -0.007 0.000 2.471 199 K HA 0.588 4.884 4.320 -0.039 0.000 0.252 199 K C -1.339 175.281 176.600 0.034 0.000 0.938 199 K CA -0.373 55.919 56.287 0.010 0.000 0.796 199 K CB 1.681 34.130 32.500 -0.085 0.000 1.161 199 K HN 0.828 nan 8.250 nan 0.000 0.425 200 T N -0.151 114.475 114.554 0.119 0.000 2.906 200 T HA 0.730 5.057 4.350 -0.039 0.000 0.295 200 T C 0.068 174.767 174.700 -0.001 0.000 1.061 200 T CA -0.910 61.222 62.100 0.053 0.000 1.000 200 T CB 1.844 70.772 68.868 0.100 0.000 1.103 200 T HN 0.538 nan 8.240 nan 0.000 0.486 201 G N -0.455 108.307 108.800 -0.063 0.000 2.568 201 G HA2 0.694 4.630 3.960 -0.039 0.000 0.313 201 G HA3 0.694 4.630 3.960 -0.039 0.000 0.313 201 G C -1.106 173.698 174.900 -0.160 0.000 1.227 201 G CA -0.812 44.208 45.100 -0.133 0.000 0.979 201 G HN 0.925 nan 8.290 nan 0.000 0.486 202 T N -0.014 114.389 114.554 -0.252 0.000 2.900 202 T HA 0.701 5.027 4.350 -0.039 0.000 0.303 202 T C -2.764 171.840 174.700 -0.160 0.000 1.142 202 T CA -1.239 60.751 62.100 -0.184 0.000 1.007 202 T CB 2.168 70.901 68.868 -0.224 0.000 1.156 202 T HN 0.260 nan 8.240 nan 0.000 0.490 203 P HA 0.471 nan 4.420 nan 0.000 0.275 203 P C -1.002 176.255 177.300 -0.072 0.000 1.266 203 P CA -0.431 62.588 63.100 -0.135 0.000 0.793 203 P CB 0.289 31.765 31.700 -0.374 0.000 1.074 204 A N 0.632 123.454 122.820 0.003 0.000 2.259 204 A HA 0.535 4.832 4.320 -0.039 0.000 0.278 204 A C -0.022 177.478 177.584 -0.140 0.000 1.107 204 A CA 0.050 52.052 52.037 -0.058 0.000 0.828 204 A CB -0.041 18.857 19.000 -0.171 0.000 1.111 204 A HN 0.351 nan 8.150 nan 0.000 0.498 205 R N -0.380 120.077 120.500 -0.071 0.000 2.343 205 R HA 0.601 4.918 4.340 -0.039 0.000 0.320 205 R C -1.002 175.257 176.300 -0.068 0.000 0.956 205 R CA -0.210 55.873 56.100 -0.028 0.000 0.836 205 R CB 0.715 31.047 30.300 0.054 0.000 1.151 205 R HN 0.620 nan 8.270 nan 0.000 0.450 206 L N 1.077 122.257 121.223 -0.072 0.000 2.344 206 L HA 0.466 4.782 4.340 -0.039 0.000 0.272 206 L C 0.169 177.035 176.870 -0.007 0.000 1.035 206 L CA -1.034 53.760 54.840 -0.078 0.000 0.807 206 L CB 1.397 43.379 42.059 -0.128 0.000 1.237 206 L HN 0.422 nan 8.230 nan 0.000 0.442 207 D N 1.781 122.174 120.400 -0.011 0.000 2.336 207 D HA 0.009 4.626 4.640 -0.039 0.000 0.249 207 D C 0.800 177.119 176.300 0.032 0.000 1.213 207 D CA 0.070 54.078 54.000 0.013 0.000 0.870 207 D CB 1.275 42.075 40.800 -0.001 0.000 1.076 207 D HN 0.502 nan 8.370 nan 0.000 0.483 208 K N 3.372 123.815 120.400 0.072 0.000 2.160 208 K HA -0.199 4.097 4.320 -0.039 0.000 0.206 208 K C 1.322 177.998 176.600 0.127 0.000 1.047 208 K CA 1.171 57.540 56.287 0.136 0.000 0.930 208 K CB 0.251 32.813 32.500 0.102 0.000 0.720 208 K HN 0.268 nan 8.250 nan 0.000 0.450 209 R N -0.362 120.173 120.500 0.057 0.000 2.280 209 R HA -0.024 4.293 4.340 -0.039 0.000 0.207 209 R C 1.618 177.928 176.300 0.017 0.000 1.043 209 R CA 1.387 57.509 56.100 0.037 0.000 1.006 209 R CB -0.065 30.244 30.300 0.015 0.000 0.885 209 R HN 0.303 nan 8.270 nan 0.000 0.467 210 T N -2.558 111.995 114.554 -0.001 0.000 3.145 210 T HA 0.366 4.693 4.350 -0.039 0.000 0.255 210 T C 0.434 175.085 174.700 -0.081 0.000 1.039 210 T CA -0.279 61.799 62.100 -0.037 0.000 0.928 210 T CB -0.035 68.806 68.868 -0.046 0.000 1.029 210 T HN -0.045 nan 8.240 nan 0.000 0.554 211 I N 1.642 122.150 120.570 -0.103 0.000 2.404 211 I HA 0.377 4.523 4.170 -0.039 0.000 0.293 211 I C -0.669 175.237 176.117 -0.352 0.000 0.992 211 I CA -0.981 60.128 61.300 -0.319 0.000 1.149 211 I CB 1.768 39.393 38.000 -0.625 0.000 1.315 211 I HN 0.022 nan 8.210 nan 0.000 0.446 212 D N 5.756 125.943 120.400 -0.356 0.000 2.380 212 D HA 0.202 4.819 4.640 -0.039 0.000 0.230 212 D C 0.241 176.340 176.300 -0.336 0.000 1.154 212 D CA -0.066 53.803 54.000 -0.219 0.000 0.859 212 D CB 0.643 41.367 40.800 -0.128 0.000 1.045 212 D HN 0.275 nan 8.370 nan 0.000 0.495 213 F N 1.188 121.005 119.950 -0.223 0.000 2.754 213 F HA -0.055 4.448 4.527 -0.041 0.000 0.297 213 F C 2.637 178.353 175.800 -0.139 0.000 1.122 213 F CA 0.085 57.903 58.000 -0.302 0.000 1.400 213 F CB -0.193 38.395 39.000 -0.687 0.000 1.117 213 F HN 0.350 nan 8.300 nan 0.000 0.587 214 S N 1.012 116.756 115.700 0.074 0.000 2.389 214 S HA -0.319 4.128 4.470 -0.039 0.000 0.231 214 S C 2.009 176.654 174.600 0.075 0.000 1.052 214 S CA 1.451 59.692 58.200 0.069 0.000 1.053 214 S CB -0.812 62.410 63.200 0.038 0.000 0.886 214 S HN 0.279 nan 8.310 nan 0.000 0.456 215 A N 0.511 123.364 122.820 0.054 0.000 2.308 215 A HA 0.577 4.874 4.320 -0.039 0.000 0.217 215 A C 0.709 178.346 177.584 0.089 0.000 1.216 215 A CA -0.450 51.623 52.037 0.060 0.000 0.864 215 A CB -0.189 18.831 19.000 0.033 0.000 0.902 215 A HN 0.519 nan 8.150 nan 0.000 0.499 216 L N 0.575 121.872 121.223 0.123 0.000 2.395 216 L HA 0.255 4.572 4.340 -0.039 0.000 0.269 216 L C 0.637 177.650 176.870 0.239 0.000 1.133 216 L CA -0.462 54.482 54.840 0.173 0.000 0.812 216 L CB 0.997 43.176 42.059 0.200 0.000 1.125 216 L HN 0.421 nan 8.230 nan 0.000 0.452 217 E N 1.726 122.029 120.200 0.172 0.000 2.316 217 E HA 0.208 4.534 4.350 -0.039 0.000 0.275 217 E C -1.062 175.605 176.600 0.111 0.000 1.029 217 E CA -0.643 55.832 56.400 0.125 0.000 0.871 217 E CB 1.289 31.030 29.700 0.068 0.000 1.022 217 E HN 0.293 nan 8.360 nan 0.000 0.418 218 V N 3.302 123.253 119.914 0.061 0.000 2.583 218 V HA 0.374 4.470 4.120 -0.039 0.000 0.287 218 V C 0.206 176.216 176.094 -0.140 0.000 1.051 218 V CA 0.008 62.234 62.300 -0.123 0.000 1.010 218 V CB 1.085 32.856 31.823 -0.087 0.000 0.988 218 V HN 0.778 nan 8.190 nan 0.000 0.478 219 A N 7.951 130.631 122.820 -0.233 0.000 2.536 219 A HA 0.740 5.036 4.320 -0.039 0.000 0.329 219 A C -2.340 175.166 177.584 -0.129 0.000 1.321 219 A CA -1.415 50.572 52.037 -0.084 0.000 0.804 219 A CB 0.648 19.687 19.000 0.066 0.000 1.126 219 A HN 0.633 nan 8.150 nan 0.000 0.480 220 P HA 0.493 nan 4.420 nan 0.000 0.297 220 P C 0.483 177.771 177.300 -0.019 0.000 1.307 220 P CA -0.082 62.969 63.100 -0.081 0.000 0.773 220 P CB 1.273 32.940 31.700 -0.056 0.000 1.265 221 G N -0.555 108.248 108.800 0.005 0.000 2.537 221 G HA2 0.310 4.247 3.960 -0.039 0.000 0.297 221 G HA3 0.310 4.247 3.960 -0.039 0.000 0.297 221 G C -0.759 174.193 174.900 0.087 0.000 1.310 221 G CA -0.403 44.734 45.100 0.061 0.000 1.027 221 G HN 0.387 nan 8.290 nan 0.000 0.505 222 D N -0.751 119.733 120.400 0.139 0.000 2.229 222 D HA 0.453 5.070 4.640 -0.039 0.000 0.249 222 D C -1.056 175.340 176.300 0.161 0.000 1.027 222 D CA 0.080 54.168 54.000 0.147 0.000 0.923 222 D CB 2.181 43.096 40.800 0.193 0.000 1.174 222 D HN 0.275 nan 8.370 nan 0.000 0.443 223 D N 0.789 121.261 120.400 0.121 0.000 2.686 223 D HA 0.283 4.899 4.640 -0.039 0.000 0.249 223 D C -2.466 173.874 176.300 0.065 0.000 1.260 223 D CA -1.496 52.566 54.000 0.103 0.000 0.910 223 D CB 1.380 42.219 40.800 0.065 0.000 1.323 223 D HN 0.000 nan 8.370 nan 0.000 0.561 224 P HA 0.322 nan 4.420 nan 0.000 0.275 224 P C -2.731 174.767 177.300 0.331 0.000 1.228 224 P CA -1.311 61.891 63.100 0.170 0.000 0.786 224 P CB 0.746 32.527 31.700 0.135 0.000 0.927 225 P HA 0.266 nan 4.420 nan 0.000 0.282 225 P C -2.572 174.938 177.300 0.351 0.000 1.249 225 P CA -2.053 61.278 63.100 0.385 0.000 0.806 225 P CB 0.335 32.254 31.700 0.366 0.000 0.984 226 P HA 0.260 nan 4.420 nan 0.000 0.281 226 P C -0.628 176.372 177.300 -0.500 0.000 1.249 226 P CA -0.243 62.556 63.100 -0.503 0.000 0.810 226 P CB 1.260 32.504 31.700 -0.760 0.000 1.008 227 K N 0.870 120.805 120.400 -0.775 0.000 2.185 227 K HA 0.417 4.713 4.320 -0.039 0.000 0.240 227 K C 0.331 176.663 176.600 -0.446 0.000 0.983 227 K CA -0.531 55.278 56.287 -0.797 0.000 0.873 227 K CB 0.971 32.804 32.500 -1.112 0.000 1.118 227 K HN 0.240 nan 8.250 nan 0.000 0.441 228 F N -0.027 119.828 119.950 -0.157 0.000 2.582 228 F HA 0.087 4.588 4.527 -0.043 0.000 0.290 228 F C 1.307 177.115 175.800 0.014 0.000 1.115 228 F CA 0.178 58.139 58.000 -0.064 0.000 1.445 228 F CB 0.805 39.831 39.000 0.043 0.000 1.126 228 F HN 0.350 nan 8.300 nan 0.000 0.574 229 S N -0.782 115.026 115.700 0.181 0.000 2.525 229 S HA 0.208 4.654 4.470 -0.039 0.000 0.290 229 S C 0.397 174.998 174.600 0.002 0.000 1.152 229 S CA -0.561 57.732 58.200 0.155 0.000 1.072 229 S CB 0.648 63.948 63.200 0.168 0.000 1.027 229 S HN 0.193 nan 8.310 nan 0.000 0.500 230 F N 3.293 122.991 119.950 -0.419 0.000 2.615 230 F HA 0.294 4.797 4.527 -0.039 0.000 0.297 230 F C 0.697 175.974 175.800 -0.871 0.000 1.124 230 F CA 0.203 57.627 58.000 -0.960 0.000 1.451 230 F CB 0.079 38.256 39.000 -1.372 0.000 1.103 230 F HN 0.717 nan 8.300 nan 0.000 0.569 231 W N 0.294 121.570 121.300 -0.040 0.000 3.114 231 W HA 0.169 4.806 4.660 -0.037 0.000 0.279 231 W C 1.148 177.621 176.519 -0.077 0.000 1.277 231 W CA 0.434 57.734 57.345 -0.075 0.000 1.630 231 W CB -0.863 28.617 29.460 0.033 0.000 1.087 231 W HN -0.213 nan 8.180 nan 0.000 0.637 232 T N -1.103 113.504 114.554 0.089 0.000 2.816 232 T HA 0.244 4.570 4.350 -0.039 0.000 0.282 232 T C -0.112 174.583 174.700 -0.009 0.000 0.993 232 T CA -0.736 61.407 62.100 0.072 0.000 0.994 232 T CB 1.447 70.365 68.868 0.084 0.000 1.025 232 T HN -0.258 nan 8.240 nan 0.000 0.529 233 E N 2.104 122.330 120.200 0.045 0.000 2.299 233 E HA 0.295 4.622 4.350 -0.039 0.000 0.272 233 E C -2.402 174.222 176.600 0.040 0.000 1.043 233 E CA -1.905 54.513 56.400 0.030 0.000 0.895 233 E CB 0.155 29.894 29.700 0.065 0.000 1.011 233 E HN 0.403 nan 8.360 nan 0.000 0.432 234 P HA 0.049 nan 4.420 nan 0.000 0.276 234 P C -0.888 176.291 177.300 -0.202 0.000 1.253 234 P CA -0.305 62.739 63.100 -0.094 0.000 0.766 234 P CB 0.769 32.417 31.700 -0.086 0.000 0.845 235 V N 3.421 123.227 119.914 -0.180 0.000 2.740 235 V HA 0.283 4.379 4.120 -0.039 0.000 0.303 235 V C 1.579 177.378 176.094 -0.491 0.000 1.054 235 V CA 1.245 63.374 62.300 -0.286 0.000 1.106 235 V CB -0.083 31.675 31.823 -0.109 0.000 0.957 235 V HN 0.991 nan 8.190 nan 0.000 0.486 236 G N 3.137 111.289 108.800 -1.080 0.000 2.176 236 G HA2 -0.202 3.735 3.960 -0.039 0.000 0.252 236 G HA3 -0.202 3.735 3.960 -0.039 0.000 0.252 236 G C 0.096 174.407 174.900 -0.981 0.000 1.024 236 G CA 0.469 44.648 45.100 -1.536 0.000 0.755 236 G HN 1.221 nan 8.290 nan 0.000 0.507 237 S N -1.908 113.236 115.700 -0.928 0.000 2.579 237 S HA 0.700 5.147 4.470 -0.039 0.000 0.272 237 S C -0.217 174.107 174.600 -0.460 0.000 1.141 237 S CA -0.572 57.374 58.200 -0.425 0.000 0.843 237 S CB 1.046 64.121 63.200 -0.208 0.000 1.122 237 S HN 0.478 nan 8.310 nan 0.000 0.468 238 Y N 0.779 120.970 120.300 -0.182 0.000 2.636 238 Y HA 0.460 4.990 4.550 -0.032 0.000 0.260 238 Y C -0.714 174.686 175.900 -0.834 0.000 1.177 238 Y CA -1.017 56.792 58.100 -0.485 0.000 1.209 238 Y CB 0.307 38.482 38.460 -0.474 0.000 1.166 238 Y HN 0.508 nan 8.280 nan 0.000 0.531 239 W N -0.713 120.511 121.300 -0.126 0.000 2.785 239 W HA 0.537 5.171 4.660 -0.042 0.000 0.333 239 W C -0.759 175.645 176.519 -0.193 0.000 1.062 239 W CA -1.106 56.152 57.345 -0.145 0.000 1.233 239 W CB 0.871 30.307 29.460 -0.040 0.000 1.413 239 W HN -0.273 nan 8.180 nan 0.000 0.489 240 F N 2.847 122.860 119.950 0.105 0.000 2.375 240 F HA 0.436 4.939 4.527 -0.040 0.000 0.313 240 F C -1.420 174.414 175.800 0.058 0.000 1.176 240 F CA -2.202 55.801 58.000 0.004 0.000 1.142 240 F CB -0.258 38.682 39.000 -0.100 0.000 1.275 240 F HN -0.036 nan 8.300 nan 0.000 0.544 241 P HA 0.087 nan 4.420 nan 0.000 0.272 241 P C -1.066 176.303 177.300 0.116 0.000 1.223 241 P CA -0.546 62.634 63.100 0.134 0.000 0.784 241 P CB 0.490 32.242 31.700 0.087 0.000 0.923 242 K N 1.173 121.617 120.400 0.072 0.000 2.355 242 K HA 0.317 4.613 4.320 -0.039 0.000 0.270 242 K C 1.049 177.673 176.600 0.040 0.000 1.003 242 K CA 0.834 57.154 56.287 0.055 0.000 0.957 242 K CB -0.512 32.001 32.500 0.023 0.000 0.939 242 K HN 0.719 nan 8.250 nan 0.000 0.482 243 G N 2.427 111.250 108.800 0.038 0.000 2.175 243 G HA2 -0.296 3.641 3.960 -0.039 0.000 0.244 243 G HA3 -0.296 3.641 3.960 -0.039 0.000 0.244 243 G C -0.050 174.855 174.900 0.009 0.000 0.982 243 G CA 0.322 45.435 45.100 0.022 0.000 0.641 243 G HN 0.662 nan 8.290 nan 0.000 0.527 244 K N 0.884 121.285 120.400 0.002 0.000 2.489 244 K HA 0.270 4.567 4.320 -0.039 0.000 0.278 244 K C 0.443 177.029 176.600 -0.025 0.000 1.000 244 K CA -0.074 56.181 56.287 -0.052 0.000 1.012 244 K CB 0.254 32.660 32.500 -0.157 0.000 0.903 244 K HN 0.189 nan 8.250 nan 0.000 0.485 245 E N 3.068 123.249 120.200 -0.032 0.000 2.417 245 E HA -0.038 4.289 4.350 -0.039 0.000 0.261 245 E C -0.946 175.662 176.600 0.013 0.000 1.000 245 E CA 0.806 57.202 56.400 -0.007 0.000 0.919 245 E CB 0.562 30.256 29.700 -0.010 0.000 0.955 245 E HN 0.404 nan 8.360 nan 0.000 0.455 246 Q N 1.448 121.262 119.800 0.023 0.000 2.495 246 Q HA 0.595 4.911 4.340 -0.039 0.000 0.287 246 Q C -0.957 175.042 176.000 -0.002 0.000 1.078 246 Q CA -1.215 54.607 55.803 0.031 0.000 0.793 246 Q CB 2.012 30.786 28.738 0.060 0.000 1.459 246 Q HN 0.475 nan 8.270 nan 0.000 0.422 247 V N -1.821 118.077 119.914 -0.027 0.000 3.234 247 V HA 0.646 4.742 4.120 -0.039 0.000 0.317 247 V C -0.636 175.372 176.094 -0.144 0.000 1.147 247 V CA -0.824 61.443 62.300 -0.056 0.000 1.037 247 V CB 1.766 33.571 31.823 -0.029 0.000 1.148 247 V HN 0.675 nan 8.190 nan 0.000 0.455 248 N N -0.766 117.769 118.700 -0.275 0.000 2.459 248 N HA 0.676 5.392 4.740 -0.039 0.000 0.288 248 N C -1.112 173.871 175.510 -0.878 0.000 1.186 248 N CA -0.162 52.531 53.050 -0.596 0.000 0.917 248 N CB 1.662 39.639 38.487 -0.851 0.000 1.219 248 N HN 0.915 nan 8.380 nan 0.000 0.525 249 C N 0.154 118.951 119.300 -0.840 0.000 2.779 249 C HA 0.609 5.045 4.460 -0.039 0.000 0.314 249 C C -0.742 173.859 174.990 -0.648 0.000 1.231 249 C CA -0.808 57.926 59.018 -0.473 0.000 1.652 249 C CB 1.514 29.244 27.740 -0.016 0.000 2.198 249 C HN 0.590 nan 8.230 nan 0.000 0.483 250 W N 1.354 122.733 121.300 0.132 0.000 2.864 250 W HA 0.687 5.325 4.660 -0.037 0.000 0.343 250 W C -0.867 175.577 176.519 -0.125 0.000 1.109 250 W CA -0.639 56.748 57.345 0.070 0.000 1.192 250 W CB 1.158 30.777 29.460 0.265 0.000 1.426 250 W HN 0.368 nan 8.180 nan 0.000 0.529 251 I N 1.695 122.230 120.570 -0.058 0.000 2.441 251 I HA 0.515 4.661 4.170 -0.039 0.000 0.295 251 I C 0.233 176.175 176.117 -0.291 0.000 0.994 251 I CA -0.297 60.755 61.300 -0.412 0.000 1.144 251 I CB 2.146 39.800 38.000 -0.575 0.000 1.314 251 I HN 0.174 nan 8.210 nan 0.000 0.445 252 T N 3.880 118.164 114.554 -0.449 0.000 2.681 252 T HA 0.684 5.010 4.350 -0.039 0.000 0.296 252 T C -1.774 172.588 174.700 -0.563 0.000 1.157 252 T CA -0.369 61.551 62.100 -0.300 0.000 1.025 252 T CB 1.357 70.173 68.868 -0.087 0.000 1.441 252 T HN 0.373 nan 8.240 nan 0.000 0.504 253 Y N -0.168 120.132 120.300 0.001 0.000 2.625 253 Y HA 0.525 5.049 4.550 -0.043 0.000 0.338 253 Y C 0.597 176.516 175.900 0.031 0.000 1.123 253 Y CA -0.997 57.119 58.100 0.027 0.000 1.046 253 Y CB 1.299 39.763 38.460 0.008 0.000 1.299 253 Y HN 0.777 nan 8.280 nan 0.000 0.464 254 T N -1.474 113.229 114.554 0.248 0.000 2.868 254 T HA 0.561 4.888 4.350 -0.039 0.000 0.292 254 T C 0.154 174.861 174.700 0.013 0.000 1.028 254 T CA -0.359 61.834 62.100 0.155 0.000 1.059 254 T CB 1.245 70.309 68.868 0.327 0.000 0.991 254 T HN 0.788 nan 8.240 nan 0.000 0.531 255 T N -1.652 112.824 114.554 -0.130 0.000 2.940 255 T HA 0.543 4.869 4.350 -0.039 0.000 0.288 255 T C -2.264 172.163 174.700 -0.454 0.000 1.045 255 T CA -2.187 59.785 62.100 -0.214 0.000 1.018 255 T CB 1.408 70.211 68.868 -0.109 0.000 1.151 255 T HN 0.251 nan 8.240 nan 0.000 0.529 256 P HA -0.001 nan 4.420 nan 0.000 0.220 256 P C 1.368 178.564 177.300 -0.173 0.000 1.148 256 P CA 0.896 63.819 63.100 -0.295 0.000 0.803 256 P CB 0.110 31.734 31.700 -0.126 0.000 0.782 257 K N -0.695 119.630 120.400 -0.125 0.000 2.148 257 K HA -0.097 4.200 4.320 -0.039 0.000 0.204 257 K C 1.628 178.205 176.600 -0.038 0.000 1.050 257 K CA 1.559 57.811 56.287 -0.057 0.000 0.942 257 K CB -0.438 32.038 32.500 -0.040 0.000 0.724 257 K HN 0.033 nan 8.250 nan 0.000 0.446 258 T N 0.192 114.702 114.554 -0.073 0.000 2.708 258 T HA -0.132 4.195 4.350 -0.039 0.000 0.266 258 T C 1.400 176.170 174.700 0.116 0.000 1.037 258 T CA 1.643 63.746 62.100 0.006 0.000 1.146 258 T CB -0.461 68.421 68.868 0.024 0.000 0.865 258 T HN 0.501 nan 8.240 nan 0.000 0.435 259 H N 1.214 120.296 119.070 0.020 0.000 2.387 259 H HA -0.063 4.470 4.556 -0.039 0.000 0.299 259 H C 2.602 177.933 175.328 0.005 0.000 1.090 259 H CA 1.266 57.326 56.048 0.021 0.000 1.332 259 H CB -0.005 29.784 29.762 0.045 0.000 1.386 259 H HN 0.624 nan 8.280 nan 0.000 0.516 260 E N 1.417 121.686 120.200 0.115 0.000 2.106 260 E HA -0.127 4.200 4.350 -0.039 0.000 0.192 260 E C 1.989 178.612 176.600 0.039 0.000 0.984 260 E CA 0.952 57.388 56.400 0.060 0.000 0.806 260 E CB -0.234 29.486 29.700 0.032 0.000 0.750 260 E HN 0.502 nan 8.360 nan 0.000 0.458 261 I N 1.260 121.851 120.570 0.035 0.000 2.226 261 I HA -0.241 3.906 4.170 -0.039 0.000 0.245 261 I C 2.538 178.661 176.117 0.010 0.000 1.100 261 I CA 1.118 62.430 61.300 0.019 0.000 1.374 261 I CB -0.200 37.810 38.000 0.015 0.000 1.057 261 I HN 0.147 nan 8.210 nan 0.000 0.413 262 I N 0.296 120.875 120.570 0.014 0.000 2.315 262 I HA -0.235 3.912 4.170 -0.039 0.000 0.248 262 I C 2.650 178.759 176.117 -0.014 0.000 1.117 262 I CA 1.194 62.487 61.300 -0.012 0.000 1.404 262 I CB -0.364 37.623 38.000 -0.020 0.000 1.071 262 I HN 0.167 nan 8.210 nan 0.000 0.419 263 R N 0.990 121.493 120.500 0.004 0.000 2.075 263 R HA -0.112 4.205 4.340 -0.039 0.000 0.232 263 R C 2.242 178.539 176.300 -0.005 0.000 1.126 263 R CA 1.084 57.182 56.100 -0.003 0.000 0.963 263 R CB -0.213 30.094 30.300 0.012 0.000 0.858 263 R HN 0.296 nan 8.270 nan 0.000 0.435 264 K N 0.350 120.752 120.400 0.002 0.000 2.209 264 K HA -0.059 4.238 4.320 -0.039 0.000 0.204 264 K C 0.775 177.371 176.600 -0.006 0.000 1.048 264 K CA 0.844 57.132 56.287 0.001 0.000 0.940 264 K CB 0.020 32.524 32.500 0.006 0.000 0.729 264 K HN 0.160 nan 8.250 nan 0.000 0.451 265 N N 0.943 119.636 118.700 -0.011 0.000 2.451 265 N HA 0.144 4.861 4.740 -0.039 0.000 0.264 265 N C -0.418 175.076 175.510 -0.025 0.000 1.167 265 N CA 0.208 53.247 53.050 -0.018 0.000 0.898 265 N CB 0.451 38.925 38.487 -0.022 0.000 1.176 265 N HN 0.081 nan 8.380 nan 0.000 0.507 283 Y N 2.623 122.897 120.300 -0.043 0.000 2.931 283 Y HA 0.413 4.948 4.550 -0.026 0.000 0.330 283 Y C -1.217 174.659 175.900 -0.039 0.000 1.115 283 Y CA -1.005 57.096 58.100 0.000 0.000 1.283 283 Y CB 0.543 39.028 38.460 0.041 0.000 1.215 283 Y HN 0.223 nan 8.280 nan 0.000 0.534 284 C N 8.244 127.325 119.300 -0.366 0.000 2.135 284 C HA 0.249 4.685 4.460 -0.039 0.000 0.345 284 C C -0.989 173.706 174.990 -0.491 0.000 1.067 284 C CA -1.224 57.577 59.018 -0.361 0.000 1.517 284 C CB -0.174 27.410 27.740 -0.259 0.000 1.923 284 C HN 0.672 nan 8.230 nan 0.000 0.466 285 P HA -0.072 nan 4.420 nan 0.000 0.223 285 P C 0.773 177.918 177.300 -0.258 0.000 1.151 285 P CA 0.858 63.686 63.100 -0.453 0.000 0.787 285 P CB -0.046 31.476 31.700 -0.298 0.000 0.788 286 S N -0.152 115.413 115.700 -0.226 0.000 2.525 286 S HA 0.002 4.449 4.470 -0.039 0.000 0.285 286 S C 1.292 175.766 174.600 -0.209 0.000 1.283 286 S CA -0.620 57.470 58.200 -0.183 0.000 1.072 286 S CB -0.105 62.998 63.200 -0.160 0.000 0.867 286 S HN -0.097 nan 8.310 nan 0.000 0.492 287 I N 3.337 123.790 120.570 -0.195 0.000 2.185 287 I HA -0.270 3.876 4.170 -0.039 0.000 0.246 287 I C 2.175 178.152 176.117 -0.232 0.000 1.088 287 I CA 2.075 63.236 61.300 -0.232 0.000 1.347 287 I CB -0.758 37.132 38.000 -0.184 0.000 1.041 287 I HN 0.936 nan 8.210 nan 0.000 0.415 288 E N -0.391 119.698 120.200 -0.185 0.000 2.118 288 E HA -0.235 4.092 4.350 -0.039 0.000 0.195 288 E C 1.727 178.219 176.600 -0.181 0.000 0.992 288 E CA 1.525 57.828 56.400 -0.162 0.000 0.804 288 E CB -0.507 29.113 29.700 -0.132 0.000 0.741 288 E HN 0.546 nan 8.360 nan 0.000 0.458 289 D N 1.426 121.703 120.400 -0.205 0.000 2.123 289 D HA -0.118 4.499 4.640 -0.039 0.000 0.200 289 D C 1.786 177.915 176.300 -0.285 0.000 0.976 289 D CA 1.314 55.178 54.000 -0.227 0.000 0.831 289 D CB -0.114 40.547 40.800 -0.233 0.000 0.974 289 D HN 0.355 nan 8.370 nan 0.000 0.469 290 K N 1.284 121.495 120.400 -0.315 0.000 2.555 290 K HA 0.005 4.301 4.320 -0.039 0.000 0.193 290 K C 2.010 178.455 176.600 -0.259 0.000 1.032 290 K CA 0.510 56.585 56.287 -0.354 0.000 1.004 290 K CB -0.349 32.000 32.500 -0.252 0.000 0.804 290 K HN 0.296 nan 8.250 nan 0.000 0.496 291 I N -2.996 117.426 120.570 -0.247 0.000 3.419 291 I HA 0.013 4.160 4.170 -0.039 0.000 0.286 291 I C 1.261 177.300 176.117 -0.130 0.000 1.268 291 I CA -0.046 61.148 61.300 -0.177 0.000 1.414 291 I CB 0.357 38.200 38.000 -0.261 0.000 1.074 291 I HN -0.147 nan 8.210 nan 0.000 0.457 292 V N 1.106 120.916 119.914 -0.173 0.000 2.795 292 V HA -0.007 4.089 4.120 -0.039 0.000 0.243 292 V C 2.473 178.450 176.094 -0.194 0.000 1.069 292 V CA 1.162 63.373 62.300 -0.148 0.000 1.089 292 V CB -0.343 31.393 31.823 -0.144 0.000 0.756 292 V HN 0.374 nan 8.190 nan 0.000 0.471 293 K N -0.080 120.106 120.400 -0.356 0.000 2.155 293 K HA -0.033 4.264 4.320 -0.039 0.000 0.203 293 K C 0.042 176.294 176.600 -0.580 0.000 1.052 293 K CA 1.183 57.119 56.287 -0.584 0.000 0.948 293 K CB 0.158 32.081 32.500 -0.963 0.000 0.728 293 K HN 0.420 nan 8.250 nan 0.000 0.448 294 F N 0.348 120.291 119.950 -0.013 0.000 2.584 294 F HA 0.345 4.851 4.527 -0.035 0.000 0.328 294 F C -2.244 173.563 175.800 0.012 0.000 1.407 294 F CA -2.807 55.204 58.000 0.018 0.000 1.145 294 F CB 1.399 40.440 39.000 0.069 0.000 1.440 294 F HN -0.071 nan 8.300 nan 0.000 0.580 295 P HA -0.113 nan 4.420 nan 0.000 0.223 295 P C 0.929 178.279 177.300 0.083 0.000 1.144 295 P CA 1.380 64.521 63.100 0.067 0.000 0.783 295 P CB 0.383 32.105 31.700 0.037 0.000 0.771 296 D N -1.177 119.283 120.400 0.101 0.000 2.305 296 D HA -0.017 4.599 4.640 -0.039 0.000 0.206 296 D C 0.767 177.093 176.300 0.043 0.000 0.974 296 D CA 0.468 54.507 54.000 0.066 0.000 0.871 296 D CB -0.041 40.789 40.800 0.051 0.000 0.947 296 D HN 0.203 nan 8.370 nan 0.000 0.516 297 K N 1.679 122.103 120.400 0.040 0.000 2.383 297 K HA 0.021 4.318 4.320 -0.039 0.000 0.286 297 K C 0.713 177.299 176.600 -0.024 0.000 1.051 297 K CA 0.105 56.355 56.287 -0.060 0.000 0.974 297 K CB 0.712 33.107 32.500 -0.174 0.000 0.968 297 K HN -0.115 nan 8.250 nan 0.000 0.475 298 E N 3.111 123.304 120.200 -0.011 0.000 2.358 298 E HA -0.118 4.209 4.350 -0.039 0.000 0.195 298 E C -0.461 176.170 176.600 0.052 0.000 1.010 298 E CA 0.733 57.162 56.400 0.049 0.000 0.856 298 E CB 0.224 29.910 29.700 -0.023 0.000 0.795 298 E HN 0.482 nan 8.360 nan 0.000 0.504 299 R N -0.457 120.016 120.500 -0.046 0.000 2.604 299 R HA 0.421 4.737 4.340 -0.039 0.000 0.270 299 R C -1.140 175.097 176.300 -0.105 0.000 1.052 299 R CA -0.752 55.346 56.100 -0.004 0.000 0.902 299 R CB 0.887 31.164 30.300 -0.038 0.000 1.233 299 R HN -0.114 nan 8.270 nan 0.000 0.455 300 H N 1.338 120.576 119.070 0.281 0.000 2.495 300 H HA 0.235 4.765 4.556 -0.043 0.000 0.348 300 H C -0.875 174.601 175.328 0.246 0.000 1.113 300 H CA -0.841 55.344 56.048 0.229 0.000 1.195 300 H CB 2.309 32.172 29.762 0.168 0.000 1.521 300 H HN 0.625 nan 8.280 nan 0.000 0.509 301 Q N 2.513 122.505 119.800 0.320 0.000 2.364 301 Q HA 0.332 4.648 4.340 -0.039 0.000 0.267 301 Q C -0.827 175.194 176.000 0.036 0.000 0.999 301 Q CA -0.013 55.828 55.803 0.063 0.000 0.886 301 Q CB 0.503 29.311 28.738 0.117 0.000 1.243 301 Q HN 0.520 nan 8.270 nan 0.000 0.415 302 I N 3.396 123.868 120.570 -0.164 0.000 2.533 302 I HA 0.302 4.448 4.170 -0.039 0.000 0.290 302 I C -1.234 174.841 176.117 -0.071 0.000 1.056 302 I CA -0.678 60.620 61.300 -0.003 0.000 1.057 302 I CB 1.480 39.480 38.000 0.000 0.000 1.240 302 I HN 0.557 nan 8.210 nan 0.000 0.423 303 F N 6.141 126.108 119.950 0.028 0.000 2.388 303 F HA 0.453 4.958 4.527 -0.036 0.000 0.358 303 F C -0.098 175.795 175.800 0.155 0.000 1.122 303 F CA -0.472 57.570 58.000 0.070 0.000 1.056 303 F CB 1.258 40.295 39.000 0.061 0.000 1.155 303 F HN 0.125 nan 8.300 nan 0.000 0.461 304 L N 4.839 126.254 121.223 0.320 0.000 2.278 304 L HA 0.343 4.659 4.340 -0.039 0.000 0.287 304 L C -0.267 176.881 176.870 0.463 0.000 1.072 304 L CA -0.169 54.902 54.840 0.385 0.000 0.819 304 L CB 0.470 42.785 42.059 0.426 0.000 1.176 304 L HN 0.580 nan 8.230 nan 0.000 0.435 305 E N 4.953 125.391 120.200 0.396 0.000 2.183 305 E HA 0.410 4.737 4.350 -0.039 0.000 0.271 305 E C -2.453 174.315 176.600 0.281 0.000 0.919 305 E CA -2.064 54.520 56.400 0.306 0.000 0.781 305 E CB 1.817 31.643 29.700 0.211 0.000 1.140 305 E HN 0.305 nan 8.360 nan 0.000 0.402 306 P HA 0.054 nan 4.420 nan 0.000 0.274 306 P C -0.086 177.285 177.300 0.118 0.000 1.231 306 P CA -0.140 63.072 63.100 0.188 0.000 0.790 306 P CB 0.769 32.564 31.700 0.159 0.000 0.951 307 E N 0.566 120.831 120.200 0.109 0.000 2.472 307 E HA 0.259 4.585 4.350 -0.039 0.000 0.196 307 E C 0.790 177.419 176.600 0.049 0.000 1.033 307 E CA 0.138 56.583 56.400 0.075 0.000 0.886 307 E CB 0.419 30.179 29.700 0.100 0.000 0.944 307 E HN 0.674 nan 8.360 nan 0.000 0.492 308 G N -0.087 108.744 108.800 0.052 0.000 2.313 308 G HA2 0.113 4.050 3.960 -0.039 0.000 0.296 308 G HA3 0.113 4.050 3.960 -0.039 0.000 0.296 308 G C -0.067 174.859 174.900 0.044 0.000 1.356 308 G CA -0.841 44.284 45.100 0.042 0.000 0.833 308 G HN -0.000 nan 8.290 nan 0.000 0.552 309 L N -0.235 121.010 121.223 0.038 0.000 2.307 309 L HA 0.174 4.491 4.340 -0.039 0.000 0.211 309 L C 1.830 178.721 176.870 0.035 0.000 1.099 309 L CA 0.771 55.632 54.840 0.036 0.000 0.816 309 L CB -0.095 41.983 42.059 0.030 0.000 0.952 309 L HN 0.438 nan 8.230 nan 0.000 0.455 310 D N -0.951 119.470 120.400 0.036 0.000 2.240 310 D HA -0.028 4.589 4.640 -0.039 0.000 0.206 310 D C 1.196 177.517 176.300 0.035 0.000 0.963 310 D CA 0.614 54.633 54.000 0.032 0.000 0.863 310 D CB 0.252 41.071 40.800 0.032 0.000 0.973 310 D HN 0.068 nan 8.370 nan 0.000 0.501 311 T N 0.350 114.930 114.554 0.042 0.000 2.882 311 T HA 0.294 4.621 4.350 -0.039 0.000 0.287 311 T C 1.377 176.108 174.700 0.050 0.000 1.014 311 T CA -0.543 61.585 62.100 0.047 0.000 1.049 311 T CB 0.741 69.643 68.868 0.056 0.000 1.001 311 T HN 0.085 nan 8.240 nan 0.000 0.525 312 I N -0.231 120.368 120.570 0.049 0.000 3.956 312 I HA 0.476 4.622 4.170 -0.039 0.000 0.333 312 I C 0.425 176.583 176.117 0.068 0.000 1.302 312 I CA -0.485 60.846 61.300 0.051 0.000 1.122 312 I CB 0.035 38.058 38.000 0.038 0.000 1.013 312 I HN 0.472 nan 8.210 nan 0.000 0.405 313 E N 2.576 122.822 120.200 0.076 0.000 2.360 313 E HA 0.345 4.671 4.350 -0.039 0.000 0.269 313 E C -0.517 176.158 176.600 0.125 0.000 1.022 313 E CA -0.160 56.293 56.400 0.089 0.000 0.887 313 E CB 1.682 31.436 29.700 0.091 0.000 0.990 313 E HN 0.242 nan 8.360 nan 0.000 0.426 314 I N 3.416 124.064 120.570 0.131 0.000 2.433 314 I HA 0.121 4.267 4.170 -0.039 0.000 0.292 314 I C -0.815 175.413 176.117 0.186 0.000 1.001 314 I CA -0.721 60.690 61.300 0.186 0.000 1.119 314 I CB 1.135 39.253 38.000 0.195 0.000 1.289 314 I HN 0.562 nan 8.210 nan 0.000 0.438 315 Y N 9.444 129.808 120.300 0.106 0.000 2.404 315 Y HA 0.421 4.946 4.550 -0.041 0.000 0.344 315 Y C -2.071 173.900 175.900 0.117 0.000 0.970 315 Y CA -2.395 55.760 58.100 0.091 0.000 1.180 315 Y CB 1.152 39.662 38.460 0.083 0.000 1.138 315 Y HN 0.288 nan 8.280 nan 0.000 0.510 316 P HA 0.060 nan 4.420 nan 0.000 0.251 316 P C -0.915 176.374 177.300 -0.019 0.000 1.718 316 P CA -0.207 62.909 63.100 0.026 0.000 1.119 316 P CB 0.228 31.963 31.700 0.059 0.000 1.762 317 N N 2.865 121.711 118.700 0.243 0.000 2.452 317 N HA 0.225 4.941 4.740 -0.039 0.000 0.266 317 N C 1.460 177.088 175.510 0.198 0.000 1.209 317 N CA 1.759 55.000 53.050 0.317 0.000 0.929 317 N CB -0.278 38.455 38.487 0.409 0.000 1.063 317 N HN 0.619 nan 8.380 nan 0.000 0.472 318 G N 2.629 111.500 108.800 0.118 0.000 2.192 318 G HA2 -0.176 3.761 3.960 -0.039 0.000 0.193 318 G HA3 -0.176 3.761 3.960 -0.039 0.000 0.193 318 G C 0.218 175.126 174.900 0.014 0.000 0.999 318 G CA 0.038 45.185 45.100 0.079 0.000 0.659 318 G HN 0.526 nan 8.290 nan 0.000 0.503 319 L N 2.248 123.472 121.223 0.000 0.000 3.209 319 L HA 0.365 4.682 4.340 -0.039 0.000 0.279 319 L C 0.660 177.496 176.870 -0.057 0.000 1.301 319 L CA -0.270 54.545 54.840 -0.041 0.000 1.004 319 L CB 0.898 42.981 42.059 0.039 0.000 1.402 319 L HN 0.138 nan 8.230 nan 0.000 0.577 320 S N 0.344 115.999 115.700 -0.075 0.000 2.549 320 S HA 0.393 4.839 4.470 -0.039 0.000 0.283 320 S C 0.275 174.816 174.600 -0.097 0.000 1.320 320 S CA 0.244 58.394 58.200 -0.083 0.000 1.058 320 S CB 1.362 64.511 63.200 -0.084 0.000 0.882 320 S HN 0.411 nan 8.310 nan 0.000 0.498 321 T N -0.102 114.407 114.554 -0.076 0.000 2.749 321 T HA 0.487 4.813 4.350 -0.039 0.000 0.310 321 T C -0.465 174.214 174.700 -0.035 0.000 1.496 321 T CA -0.312 61.739 62.100 -0.080 0.000 1.006 321 T CB 0.901 69.703 68.868 -0.111 0.000 1.457 321 T HN 0.533 nan 8.240 nan 0.000 0.497 322 S N 1.271 116.953 115.700 -0.030 0.000 3.031 322 S HA 0.415 4.862 4.470 -0.039 0.000 0.253 322 S C 0.310 174.916 174.600 0.009 0.000 0.996 322 S CA -0.556 57.657 58.200 0.022 0.000 1.098 322 S CB -0.514 62.703 63.200 0.027 0.000 1.042 322 S HN 0.615 nan 8.310 nan 0.000 0.593 323 L N 1.498 122.705 121.223 -0.027 0.000 2.474 323 L HA 0.372 4.688 4.340 -0.039 0.000 0.259 323 L C -2.257 174.583 176.870 -0.050 0.000 1.232 323 L CA -2.095 52.718 54.840 -0.044 0.000 0.821 323 L CB -0.137 41.880 42.059 -0.070 0.000 1.108 323 L HN 0.025 nan 8.230 nan 0.000 0.495 324 P HA -0.030 nan 4.420 nan 0.000 0.269 324 P C 0.206 177.390 177.300 -0.193 0.000 1.215 324 P CA -0.041 62.995 63.100 -0.106 0.000 0.780 324 P CB 0.532 32.173 31.700 -0.097 0.000 0.898 325 E N 2.177 122.211 120.200 -0.277 0.000 2.118 325 E HA -0.261 4.066 4.350 -0.039 0.000 0.195 325 E C 1.558 177.603 176.600 -0.925 0.000 0.992 325 E CA 1.121 57.217 56.400 -0.506 0.000 0.804 325 E CB 0.026 29.424 29.700 -0.503 0.000 0.741 325 E HN 0.506 nan 8.360 nan 0.000 0.458 326 E N 0.253 119.992 120.200 -0.769 0.000 2.110 326 E HA -0.162 4.165 4.350 -0.039 0.000 0.193 326 E C 2.132 178.602 176.600 -0.217 0.000 0.988 326 E CA 1.330 57.348 56.400 -0.637 0.000 0.804 326 E CB -0.341 29.231 29.700 -0.212 0.000 0.745 326 E HN 0.235 nan 8.360 nan 0.000 0.458 327 V N 1.614 121.425 119.914 -0.171 0.000 2.453 327 V HA -0.216 3.881 4.120 -0.039 0.000 0.247 327 V C 2.610 178.675 176.094 -0.048 0.000 1.048 327 V CA 1.808 64.069 62.300 -0.064 0.000 1.049 327 V CB -0.627 31.157 31.823 -0.065 0.000 0.672 327 V HN 0.203 nan 8.190 nan 0.000 0.457 328 Q N -0.992 118.743 119.800 -0.110 0.000 2.096 328 Q HA -0.233 4.084 4.340 -0.039 0.000 0.204 328 Q C 2.238 178.372 176.000 0.223 0.000 0.982 328 Q CA 2.068 57.874 55.803 0.006 0.000 0.850 328 Q CB -0.202 28.562 28.738 0.044 0.000 0.901 328 Q HN 0.683 nan 8.270 nan 0.000 0.422 329 W N 0.988 122.371 121.300 0.138 0.000 2.335 329 W HA -0.183 4.454 4.660 -0.039 0.000 0.311 329 W C 2.008 178.582 176.519 0.092 0.000 1.213 329 W CA 1.068 58.485 57.345 0.121 0.000 1.274 329 W CB -1.000 28.499 29.460 0.065 0.000 1.148 329 W HN 0.344 nan 8.180 nan 0.000 0.498 330 E N 0.405 120.784 120.200 0.297 0.000 2.077 330 E HA -0.252 4.075 4.350 -0.039 0.000 0.193 330 E C 2.215 178.874 176.600 0.098 0.000 0.989 330 E CA 2.175 58.674 56.400 0.165 0.000 0.800 330 E CB -0.278 29.491 29.700 0.115 0.000 0.746 330 E HN 0.307 nan 8.360 nan 0.000 0.452 331 M N -1.330 118.296 119.600 0.043 0.000 2.200 331 M HA -0.071 4.386 4.480 -0.039 0.000 0.265 331 M C 1.648 177.920 176.300 -0.048 0.000 1.066 331 M CA 1.284 56.559 55.300 -0.041 0.000 1.127 331 M CB -0.469 32.049 32.600 -0.137 0.000 1.379 331 M HN -0.042 nan 8.290 nan 0.000 0.420 332 Y N 1.277 121.612 120.300 0.059 0.000 2.224 332 Y HA -0.010 4.516 4.550 -0.040 0.000 0.289 332 Y C 2.251 178.170 175.900 0.033 0.000 1.146 332 Y CA 1.552 59.680 58.100 0.046 0.000 1.182 332 Y CB -0.352 38.147 38.460 0.064 0.000 0.983 332 Y HN 0.261 nan 8.280 nan 0.000 0.524 333 R N -0.365 120.252 120.500 0.195 0.000 2.323 333 R HA -0.031 4.286 4.340 -0.039 0.000 0.198 333 R C 1.859 178.194 176.300 0.057 0.000 0.988 333 R CA 0.922 57.086 56.100 0.105 0.000 1.041 333 R CB -0.194 30.161 30.300 0.092 0.000 0.926 333 R HN 0.295 nan 8.270 nan 0.000 0.476 334 S N -0.536 115.195 115.700 0.051 0.000 2.556 334 S HA 0.126 4.573 4.470 -0.039 0.000 0.216 334 S C 0.528 175.138 174.600 0.016 0.000 0.970 334 S CA -0.258 57.955 58.200 0.022 0.000 0.912 334 S CB 0.144 63.351 63.200 0.010 0.000 0.790 334 S HN -0.041 nan 8.310 nan 0.000 0.504 335 I N 3.386 123.977 120.570 0.034 0.000 2.371 335 I HA 0.401 4.547 4.170 -0.039 0.000 0.290 335 I C -2.524 173.600 176.117 0.010 0.000 1.028 335 I CA -2.493 58.827 61.300 0.033 0.000 1.345 335 I CB 0.627 38.662 38.000 0.058 0.000 1.407 335 I HN -0.049 nan 8.210 nan 0.000 0.501 336 P HA 0.120 nan 4.420 nan 0.000 0.261 336 P C 0.823 178.093 177.300 -0.050 0.000 1.183 336 P CA 0.885 63.980 63.100 -0.009 0.000 0.761 336 P CB 0.466 32.177 31.700 0.020 0.000 0.785 337 G N 2.904 111.653 108.800 -0.085 0.000 2.313 337 G HA2 -0.234 3.703 3.960 -0.039 0.000 0.215 337 G HA3 -0.234 3.703 3.960 -0.039 0.000 0.215 337 G C 0.449 175.232 174.900 -0.194 0.000 1.023 337 G CA -0.149 44.846 45.100 -0.174 0.000 0.626 337 G HN 0.483 nan 8.290 nan 0.000 0.503 338 L N 0.983 122.136 121.223 -0.116 0.000 2.848 338 L HA 0.388 4.705 4.340 -0.039 0.000 0.240 338 L C 1.803 178.654 176.870 -0.032 0.000 1.232 338 L CA -0.062 54.730 54.840 -0.080 0.000 1.031 338 L CB 0.456 42.507 42.059 -0.013 0.000 1.338 338 L HN 0.087 nan 8.230 nan 0.000 0.509 339 E N 1.149 121.324 120.200 -0.042 0.000 2.160 339 E HA -0.177 4.150 4.350 -0.039 0.000 0.195 339 E C 0.703 177.287 176.600 -0.026 0.000 0.991 339 E CA 1.355 57.742 56.400 -0.023 0.000 0.810 339 E CB -0.099 29.584 29.700 -0.029 0.000 0.742 339 E HN 0.531 nan 8.360 nan 0.000 0.466 340 N N -0.621 118.052 118.700 -0.046 0.000 2.291 340 N HA 0.118 4.835 4.740 -0.039 0.000 0.244 340 N C -0.840 174.634 175.510 -0.061 0.000 1.216 340 N CA -0.191 52.827 53.050 -0.053 0.000 0.879 340 N CB 1.534 39.987 38.487 -0.056 0.000 1.167 340 N HN -0.082 nan 8.380 nan 0.000 0.515 341 V N 1.144 121.027 119.914 -0.053 0.000 2.872 341 V HA 0.134 4.231 4.120 -0.039 0.000 0.307 341 V C -0.110 175.951 176.094 -0.055 0.000 1.072 341 V CA 0.158 62.422 62.300 -0.060 0.000 1.148 341 V CB 0.932 32.716 31.823 -0.066 0.000 0.954 341 V HN -0.089 nan 8.190 nan 0.000 0.490 342 V N 7.336 127.215 119.914 -0.057 0.000 2.448 342 V HA 0.414 4.511 4.120 -0.039 0.000 0.295 342 V C 0.075 176.153 176.094 -0.026 0.000 1.025 342 V CA -0.661 61.608 62.300 -0.051 0.000 0.859 342 V CB 1.555 33.346 31.823 -0.053 0.000 0.988 342 V HN 0.712 nan 8.190 nan 0.000 0.431 343 L N 5.059 126.298 121.223 0.026 0.000 2.395 343 L HA 0.448 4.765 4.340 -0.039 0.000 0.269 343 L C 0.846 177.741 176.870 0.043 0.000 1.133 343 L CA -0.061 54.794 54.840 0.024 0.000 0.812 343 L CB 1.020 43.146 42.059 0.111 0.000 1.125 343 L HN 0.609 nan 8.230 nan 0.000 0.452 344 I N 0.574 121.158 120.570 0.023 0.000 3.300 344 I HA 0.109 4.255 4.170 -0.039 0.000 0.279 344 I C 0.643 176.790 176.117 0.050 0.000 1.172 344 I CA 0.305 61.627 61.300 0.037 0.000 1.431 344 I CB 0.312 38.332 38.000 0.033 0.000 1.240 344 I HN 0.580 nan 8.210 nan 0.000 0.453 345 R N 1.796 122.325 120.500 0.047 0.000 2.628 345 R HA 0.387 4.703 4.340 -0.039 0.000 0.288 345 R C -2.671 173.671 176.300 0.069 0.000 0.980 345 R CA -1.744 54.394 56.100 0.063 0.000 0.891 345 R CB 1.873 32.225 30.300 0.086 0.000 1.188 345 R HN -0.140 nan 8.270 nan 0.000 0.450 346 P HA 0.132 nan 4.420 nan 0.000 0.277 346 P C -0.673 176.740 177.300 0.188 0.000 1.240 346 P CA -0.283 62.873 63.100 0.093 0.000 0.798 346 P CB 1.126 32.852 31.700 0.044 0.000 0.979 347 A N 3.093 126.023 122.820 0.184 0.000 2.366 347 A HA 0.547 4.843 4.320 -0.039 0.000 0.249 347 A C -0.406 177.349 177.584 0.285 0.000 1.084 347 A CA 0.286 52.442 52.037 0.198 0.000 0.794 347 A CB -0.414 18.683 19.000 0.162 0.000 1.034 347 A HN 0.716 nan 8.150 nan 0.000 0.491 348 Y N -3.171 117.153 120.300 0.040 0.000 2.779 348 Y HA 0.692 5.220 4.550 -0.036 0.000 0.340 348 Y C -0.583 175.356 175.900 0.065 0.000 1.252 348 Y CA -0.990 57.141 58.100 0.050 0.000 1.072 348 Y CB 0.577 39.067 38.460 0.050 0.000 1.343 348 Y HN 1.135 nan 8.280 nan 0.000 0.450 349 A N 1.267 124.206 122.820 0.199 0.000 2.401 349 A HA 0.818 5.115 4.320 -0.039 0.000 0.310 349 A C -1.989 175.784 177.584 0.314 0.000 1.075 349 A CA -0.759 51.336 52.037 0.097 0.000 0.746 349 A CB 1.516 20.547 19.000 0.052 0.000 1.277 349 A HN 0.889 nan 8.150 nan 0.000 0.425 350 I N 0.324 121.043 120.570 0.247 0.000 2.509 350 I HA 0.528 4.675 4.170 -0.039 0.000 0.293 350 I C -0.362 175.990 176.117 0.392 0.000 1.020 350 I CA -0.153 61.367 61.300 0.367 0.000 1.088 350 I CB 1.843 40.031 38.000 0.313 0.000 1.267 350 I HN 0.762 nan 8.210 nan 0.000 0.430 351 E N 5.998 126.448 120.200 0.417 0.000 2.222 351 E HA 0.566 4.892 4.350 -0.039 0.000 0.267 351 E C -1.890 174.892 176.600 0.302 0.000 0.884 351 E CA -0.559 55.998 56.400 0.262 0.000 0.764 351 E CB 1.710 31.580 29.700 0.283 0.000 1.169 351 E HN 0.518 nan 8.360 nan 0.000 0.413 352 Y N -0.087 120.304 120.300 0.151 0.000 2.705 352 Y HA 0.486 5.012 4.550 -0.041 0.000 0.332 352 Y C -0.996 174.964 175.900 0.100 0.000 1.221 352 Y CA -1.522 56.656 58.100 0.130 0.000 1.059 352 Y CB 0.426 38.974 38.460 0.148 0.000 1.298 352 Y HN 0.200 nan 8.280 nan 0.000 0.459 353 D N 0.746 121.292 120.400 0.244 0.000 2.302 353 D HA 0.555 5.171 4.640 -0.039 0.000 0.248 353 D C -0.977 175.421 176.300 0.163 0.000 1.094 353 D CA 0.030 54.108 54.000 0.130 0.000 0.897 353 D CB 1.931 42.847 40.800 0.193 0.000 1.200 353 D HN 0.485 nan 8.370 nan 0.000 0.429 354 V N 2.013 121.827 119.914 -0.167 0.000 2.808 354 V HA 0.247 4.344 4.120 -0.039 0.000 0.308 354 V C -0.357 175.385 176.094 -0.587 0.000 1.099 354 V CA -0.877 61.169 62.300 -0.423 0.000 0.920 354 V CB 2.428 33.925 31.823 -0.542 0.000 1.014 354 V HN 0.235 nan 8.190 nan 0.000 0.425 355 V N 6.455 125.825 119.914 -0.906 0.000 2.350 355 V HA 0.338 4.435 4.120 -0.039 0.000 0.276 355 V C -2.261 173.602 176.094 -0.385 0.000 1.028 355 V CA -2.076 59.853 62.300 -0.618 0.000 0.860 355 V CB 1.692 33.060 31.823 -0.758 0.000 0.990 355 V HN 0.752 nan 8.190 nan 0.000 0.453 356 P HA 0.015 nan 4.420 nan 0.000 0.259 356 P C -2.024 175.208 177.300 -0.114 0.000 1.163 356 P CA -0.549 62.454 63.100 -0.162 0.000 0.760 356 P CB 0.105 31.729 31.700 -0.128 0.000 0.762 357 P HA -0.181 nan 4.420 nan 0.000 0.218 357 P C 1.143 178.404 177.300 -0.066 0.000 1.146 357 P CA 1.572 64.642 63.100 -0.050 0.000 0.813 357 P CB -0.524 31.161 31.700 -0.025 0.000 0.778 358 T N -3.444 111.057 114.554 -0.088 0.000 3.139 358 T HA -0.070 4.257 4.350 -0.039 0.000 0.267 358 T C 1.278 175.837 174.700 -0.235 0.000 1.164 358 T CA 0.761 62.762 62.100 -0.164 0.000 1.075 358 T CB -0.601 68.111 68.868 -0.260 0.000 0.904 358 T HN 0.133 nan 8.240 nan 0.000 0.540 359 E N 0.587 120.688 120.200 -0.165 0.000 2.489 359 E HA 0.259 4.585 4.350 -0.039 0.000 0.193 359 E C 0.489 176.957 176.600 -0.220 0.000 1.057 359 E CA 0.118 56.421 56.400 -0.162 0.000 0.866 359 E CB 0.178 29.887 29.700 0.014 0.000 0.916 359 E HN 0.632 nan 8.360 nan 0.000 0.500 360 L N -0.270 120.827 121.223 -0.211 0.000 2.303 360 L HA 0.407 4.724 4.340 -0.039 0.000 0.266 360 L C -0.126 176.616 176.870 -0.213 0.000 1.011 360 L CA -1.174 53.535 54.840 -0.218 0.000 0.818 360 L CB 0.670 42.671 42.059 -0.096 0.000 1.326 360 L HN -0.166 nan 8.230 nan 0.000 0.435 361 Y N 0.098 120.367 120.300 -0.051 0.000 2.408 361 Y HA 0.274 4.801 4.550 -0.040 0.000 0.324 361 Y C -1.555 174.338 175.900 -0.012 0.000 1.302 361 Y CA -1.724 56.356 58.100 -0.035 0.000 1.384 361 Y CB 0.093 38.526 38.460 -0.044 0.000 1.367 361 Y HN 0.369 nan 8.280 nan 0.000 0.525 362 P HA -0.087 nan 4.420 nan 0.000 0.239 362 P C 0.787 178.199 177.300 0.187 0.000 1.184 362 P CA 1.468 64.627 63.100 0.098 0.000 0.760 362 P CB -0.092 31.572 31.700 -0.060 0.000 0.884 363 T N -4.543 110.141 114.554 0.216 0.000 3.107 363 T HA 0.132 4.459 4.350 -0.039 0.000 0.249 363 T C 1.081 175.983 174.700 0.338 0.000 1.096 363 T CA -0.098 62.170 62.100 0.279 0.000 1.012 363 T CB -0.821 68.207 68.868 0.266 0.000 0.977 363 T HN -0.003 nan 8.240 nan 0.000 0.527 364 L N -0.681 120.690 121.223 0.248 0.000 5.051 364 L HA -0.184 4.132 4.340 -0.039 0.000 0.432 364 L C 0.422 177.368 176.870 0.127 0.000 1.055 364 L CA 0.840 55.818 54.840 0.231 0.000 1.095 364 L CB -1.802 40.446 42.059 0.314 0.000 1.957 364 L HN 0.542 nan 8.230 nan 0.000 0.727 365 E N 0.796 120.965 120.200 -0.052 0.000 2.313 365 E HA 0.264 4.590 4.350 -0.039 0.000 0.276 365 E C 0.224 176.645 176.600 -0.298 0.000 1.031 365 E CA -0.269 55.737 56.400 -0.658 0.000 0.857 365 E CB 1.045 30.325 29.700 -0.699 0.000 1.040 365 E HN 0.026 nan 8.360 nan 0.000 0.408 366 T N 4.068 118.398 114.554 -0.373 0.000 2.928 366 T HA 0.014 4.341 4.350 -0.039 0.000 0.305 366 T C 0.989 175.601 174.700 -0.148 0.000 1.035 366 T CA 0.103 62.075 62.100 -0.213 0.000 1.145 366 T CB 0.658 69.479 68.868 -0.078 0.000 0.963 366 T HN 0.487 nan 8.240 nan 0.000 0.545 367 K N 2.079 122.316 120.400 -0.271 0.000 2.155 367 K HA -0.006 4.290 4.320 -0.039 0.000 0.203 367 K C 2.139 178.671 176.600 -0.113 0.000 1.052 367 K CA 1.010 57.109 56.287 -0.313 0.000 0.948 367 K CB 0.125 32.306 32.500 -0.533 0.000 0.728 367 K HN 0.442 nan 8.250 nan 0.000 0.448 368 K N 0.158 120.480 120.400 -0.129 0.000 2.167 368 K HA 0.074 4.371 4.320 -0.039 0.000 0.203 368 K C 0.374 176.973 176.600 -0.003 0.000 1.052 368 K CA 0.714 56.930 56.287 -0.118 0.000 0.956 368 K CB 0.331 32.618 32.500 -0.354 0.000 0.735 368 K HN 0.051 nan 8.250 nan 0.000 0.451 369 I N 1.074 121.672 120.570 0.046 0.000 2.478 369 I HA 0.205 4.352 4.170 -0.039 0.000 0.287 369 I C -0.478 175.641 176.117 0.003 0.000 1.042 369 I CA -0.899 60.428 61.300 0.044 0.000 1.067 369 I CB 2.095 40.133 38.000 0.065 0.000 1.233 369 I HN -0.048 nan 8.210 nan 0.000 0.431 370 R N 4.284 124.793 120.500 0.014 0.000 2.489 370 R HA 0.367 4.684 4.340 -0.039 0.000 0.287 370 R C 1.034 177.342 176.300 0.012 0.000 1.053 370 R CA 1.329 57.431 56.100 0.003 0.000 1.036 370 R CB 0.492 30.814 30.300 0.037 0.000 0.966 370 R HN 0.984 nan 8.270 nan 0.000 0.432 371 G N 3.016 111.819 108.800 0.005 0.000 2.175 371 G HA2 -0.256 3.681 3.960 -0.039 0.000 0.244 371 G HA3 -0.256 3.681 3.960 -0.039 0.000 0.244 371 G C -0.636 174.376 174.900 0.186 0.000 0.982 371 G CA 0.119 45.322 45.100 0.171 0.000 0.641 371 G HN 0.505 nan 8.290 nan 0.000 0.527 372 L N 1.017 122.198 121.223 -0.070 0.000 2.305 372 L HA 0.896 5.212 4.340 -0.039 0.000 0.284 372 L C -0.913 175.830 176.870 -0.211 0.000 1.013 372 L CA -1.584 53.269 54.840 0.021 0.000 0.819 372 L CB 0.686 42.774 42.059 0.048 0.000 1.227 372 L HN 0.010 nan 8.230 nan 0.000 0.417 373 F N 3.029 123.038 119.950 0.098 0.000 2.563 373 F HA 0.573 5.076 4.527 -0.040 0.000 0.316 373 F C 0.048 176.026 175.800 0.296 0.000 1.076 373 F CA -0.603 57.456 58.000 0.098 0.000 0.921 373 F CB 1.671 40.727 39.000 0.093 0.000 1.209 373 F HN 0.479 nan 8.300 nan 0.000 0.462 374 H N 0.376 119.623 119.070 0.295 0.000 2.679 374 H HA 0.915 5.447 4.556 -0.040 0.000 0.367 374 H C -0.960 174.505 175.328 0.228 0.000 1.162 374 H CA -1.442 54.768 56.048 0.271 0.000 1.181 374 H CB 2.216 32.093 29.762 0.193 0.000 1.693 374 H HN 0.795 nan 8.280 nan 0.000 0.538 375 A N 1.178 124.210 122.820 0.353 0.000 2.605 375 A HA 0.637 4.934 4.320 -0.039 0.000 0.294 375 A C -0.012 177.710 177.584 0.231 0.000 1.062 375 A CA 0.022 52.207 52.037 0.246 0.000 0.682 375 A CB 1.294 20.414 19.000 0.201 0.000 1.278 375 A HN 1.159 nan 8.150 nan 0.000 0.410 376 G N 0.973 109.893 108.800 0.200 0.000 2.568 376 G HA2 -0.220 3.716 3.960 -0.039 0.000 0.222 376 G HA3 -0.220 3.716 3.960 -0.039 0.000 0.222 376 G C 0.676 175.707 174.900 0.217 0.000 1.321 376 G CA 0.323 45.545 45.100 0.203 0.000 0.893 376 G HN 1.045 nan 8.290 nan 0.000 0.569 377 N N -0.727 118.101 118.700 0.213 0.000 2.272 377 N HA -0.125 4.592 4.740 -0.039 0.000 0.185 377 N C 2.053 177.766 175.510 0.337 0.000 1.014 377 N CA 1.728 54.921 53.050 0.238 0.000 0.870 377 N CB -0.151 38.371 38.487 0.058 0.000 0.975 377 N HN 0.447 nan 8.380 nan 0.000 0.433 378 F N 1.950 121.973 119.950 0.121 0.000 2.365 378 F HA -0.022 4.482 4.527 -0.039 0.000 0.300 378 F C 1.634 177.454 175.800 0.034 0.000 1.090 378 F CA 0.908 58.949 58.000 0.068 0.000 1.408 378 F CB -0.218 38.759 39.000 -0.038 0.000 1.060 378 F HN -0.095 nan 8.300 nan 0.000 0.534 379 N N 0.022 118.754 118.700 0.054 0.000 2.322 379 N HA 0.166 4.883 4.740 -0.039 0.000 0.194 379 N C 1.087 176.615 175.510 0.030 0.000 1.126 379 N CA 0.882 53.922 53.050 -0.018 0.000 0.845 379 N CB 0.064 38.615 38.487 0.106 0.000 0.976 379 N HN 0.350 nan 8.380 nan 0.000 0.475 380 G N -0.878 107.995 108.800 0.121 0.000 2.159 380 G HA2 -0.264 3.672 3.960 -0.039 0.000 0.227 380 G HA3 -0.264 3.672 3.960 -0.039 0.000 0.227 380 G C 0.270 175.398 174.900 0.380 0.000 0.986 380 G CA 0.522 45.799 45.100 0.295 0.000 0.651 380 G HN 0.554 nan 8.290 nan 0.000 0.523 381 T N -2.444 112.287 114.554 0.296 0.000 2.937 381 T HA 0.783 5.110 4.350 -0.039 0.000 0.283 381 T C -0.225 174.617 174.700 0.237 0.000 1.012 381 T CA 0.165 62.429 62.100 0.274 0.000 0.997 381 T CB 2.720 71.736 68.868 0.246 0.000 1.136 381 T HN 1.017 nan 8.240 nan 0.000 0.551 382 T N -1.041 113.604 114.554 0.153 0.000 2.952 382 T HA 0.670 4.997 4.350 -0.039 0.000 0.305 382 T C -0.426 174.281 174.700 0.011 0.000 1.064 382 T CA 0.573 62.730 62.100 0.095 0.000 1.008 382 T CB 0.605 69.520 68.868 0.079 0.000 1.078 382 T HN 1.920 nan 8.240 nan 0.000 0.459 383 G N 3.002 111.774 108.800 -0.046 0.000 2.528 383 G HA2 0.049 3.986 3.960 -0.039 0.000 0.681 383 G HA3 0.049 3.986 3.960 -0.039 0.000 0.681 383 G C -0.360 174.484 174.900 -0.093 0.000 1.340 383 G CA -0.312 44.681 45.100 -0.178 0.000 0.855 383 G HN 0.622 nan 8.290 nan 0.000 0.649 384 Y N 0.782 120.961 120.300 -0.200 0.000 2.133 384 Y HA 0.008 4.537 4.550 -0.035 0.000 0.287 384 Y C 2.776 178.607 175.900 -0.115 0.000 1.134 384 Y CA 2.061 59.951 58.100 -0.350 0.000 1.133 384 Y CB -0.668 37.413 38.460 -0.631 0.000 0.987 384 Y HN 0.720 nan 8.280 nan 0.000 0.502 385 E N 0.418 120.661 120.200 0.071 0.000 2.031 385 E HA -0.178 4.149 4.350 -0.039 0.000 0.193 385 E C 2.069 178.727 176.600 0.097 0.000 0.994 385 E CA 1.562 58.006 56.400 0.073 0.000 0.800 385 E CB -0.398 29.320 29.700 0.029 0.000 0.752 385 E HN 0.536 nan 8.360 nan 0.000 0.447 386 E N 1.073 121.325 120.200 0.087 0.000 2.160 386 E HA -0.222 4.105 4.350 -0.039 0.000 0.195 386 E C 2.054 178.743 176.600 0.148 0.000 0.991 386 E CA 1.341 57.821 56.400 0.133 0.000 0.810 386 E CB -0.458 29.339 29.700 0.162 0.000 0.742 386 E HN 0.275 nan 8.360 nan 0.000 0.466 387 A N 2.138 125.051 122.820 0.155 0.000 1.855 387 A HA 0.106 4.403 4.320 -0.039 0.000 0.215 387 A C 2.568 180.258 177.584 0.178 0.000 1.191 387 A CA 2.021 54.167 52.037 0.182 0.000 0.613 387 A CB -0.791 18.345 19.000 0.226 0.000 0.829 387 A HN 0.339 nan 8.150 nan 0.000 0.442 388 A N -0.445 122.488 122.820 0.188 0.000 1.940 388 A HA 0.085 4.382 4.320 -0.039 0.000 0.219 388 A C 2.363 180.030 177.584 0.139 0.000 1.176 388 A CA 1.989 54.129 52.037 0.171 0.000 0.631 388 A CB -1.348 17.761 19.000 0.181 0.000 0.814 388 A HN 0.744 nan 8.150 nan 0.000 0.446 389 G N -0.929 107.952 108.800 0.135 0.000 2.418 389 G HA2 -0.201 3.736 3.960 -0.039 0.000 0.217 389 G HA3 -0.201 3.736 3.960 -0.039 0.000 0.217 389 G C 1.608 176.581 174.900 0.122 0.000 1.158 389 G CA 0.998 46.173 45.100 0.126 0.000 0.771 389 G HN 0.651 nan 8.290 nan 0.000 0.545 390 Q N -0.063 119.815 119.800 0.129 0.000 2.123 390 Q HA 0.067 4.384 4.340 -0.039 0.000 0.199 390 Q C 2.854 178.929 176.000 0.124 0.000 0.966 390 Q CA 0.836 56.717 55.803 0.129 0.000 0.845 390 Q CB -0.325 28.496 28.738 0.138 0.000 0.907 390 Q HN 0.424 nan 8.270 nan 0.000 0.439 391 G N 1.537 110.411 108.800 0.122 0.000 2.440 391 G HA2 -0.285 3.652 3.960 -0.039 0.000 0.218 391 G HA3 -0.285 3.652 3.960 -0.039 0.000 0.218 391 G C 1.425 176.366 174.900 0.067 0.000 1.154 391 G CA 0.672 45.832 45.100 0.099 0.000 0.767 391 G HN 0.351 nan 8.290 nan 0.000 0.552 392 I N 0.282 120.896 120.570 0.073 0.000 2.286 392 I HA -0.138 4.009 4.170 -0.039 0.000 0.248 392 I C 2.648 178.787 176.117 0.036 0.000 1.115 392 I CA 0.753 62.085 61.300 0.052 0.000 1.392 392 I CB 0.057 38.098 38.000 0.068 0.000 1.065 392 I HN 0.082 nan 8.210 nan 0.000 0.418 393 V N 1.273 121.223 119.914 0.060 0.000 2.307 393 V HA -0.254 3.843 4.120 -0.039 0.000 0.245 393 V C 2.726 178.835 176.094 0.024 0.000 1.045 393 V CA 1.845 64.183 62.300 0.062 0.000 1.024 393 V CB -1.112 30.775 31.823 0.107 0.000 0.651 393 V HN 0.567 nan 8.190 nan 0.000 0.449 394 A N 0.493 123.335 122.820 0.036 0.000 1.902 394 A HA -0.084 4.213 4.320 -0.039 0.000 0.217 394 A C 2.410 179.837 177.584 -0.262 0.000 1.181 394 A CA 1.952 53.961 52.037 -0.046 0.000 0.623 394 A CB -1.220 17.840 19.000 0.099 0.000 0.818 394 A HN 0.525 nan 8.150 nan 0.000 0.443 395 G N 0.028 108.748 108.800 -0.133 0.000 2.418 395 G HA2 -0.185 3.752 3.960 -0.039 0.000 0.217 395 G HA3 -0.185 3.752 3.960 -0.039 0.000 0.217 395 G C 1.536 176.326 174.900 -0.183 0.000 1.158 395 G CA 1.097 46.107 45.100 -0.150 0.000 0.771 395 G HN 0.469 nan 8.290 nan 0.000 0.545 396 I N 1.097 121.594 120.570 -0.121 0.000 2.163 396 I HA -0.201 3.945 4.170 -0.039 0.000 0.243 396 I C 2.411 178.434 176.117 -0.156 0.000 1.085 396 I CA 1.088 62.332 61.300 -0.093 0.000 1.347 396 I CB -0.204 37.779 38.000 -0.030 0.000 1.044 396 I HN 0.078 nan 8.210 nan 0.000 0.408 397 N N 0.858 119.422 118.700 -0.227 0.000 2.331 397 N HA -0.054 4.663 4.740 -0.039 0.000 0.180 397 N C 1.797 176.984 175.510 -0.537 0.000 1.019 397 N CA 1.284 54.177 53.050 -0.262 0.000 0.881 397 N CB -0.280 38.167 38.487 -0.066 0.000 0.972 397 N HN 0.350 nan 8.380 nan 0.000 0.435 398 A N 0.959 123.274 122.820 -0.840 0.000 1.898 398 A HA 0.070 4.367 4.320 -0.039 0.000 0.216 398 A C 2.351 179.702 177.584 -0.388 0.000 1.181 398 A CA 1.738 53.361 52.037 -0.690 0.000 0.620 398 A CB -0.804 17.866 19.000 -0.549 0.000 0.819 398 A HN 0.278 nan 8.150 nan 0.000 0.442 399 A N -0.070 122.513 122.820 -0.395 0.000 1.877 399 A HA -0.066 4.230 4.320 -0.039 0.000 0.216 399 A C 2.185 179.338 177.584 -0.718 0.000 1.186 399 A CA 1.527 53.210 52.037 -0.590 0.000 0.620 399 A CB -0.705 18.068 19.000 -0.378 0.000 0.822 399 A HN 0.471 nan 8.150 nan 0.000 0.443 400 L N -1.189 119.857 121.223 -0.295 0.000 1.990 400 L HA -0.239 4.077 4.340 -0.039 0.000 0.213 400 L C 2.927 179.761 176.870 -0.061 0.000 1.072 400 L CA 1.448 56.243 54.840 -0.075 0.000 0.755 400 L CB -0.582 41.488 42.059 0.019 0.000 0.889 400 L HN 0.294 nan 8.230 nan 0.000 0.432 401 R N 0.145 120.615 120.500 -0.050 0.000 2.096 401 R HA -0.175 4.142 4.340 -0.039 0.000 0.240 401 R C 2.280 178.571 176.300 -0.015 0.000 1.139 401 R CA 1.715 57.839 56.100 0.040 0.000 0.952 401 R CB -0.984 29.408 30.300 0.154 0.000 0.854 401 R HN 0.420 nan 8.270 nan 0.000 0.436 402 A N 0.117 122.837 122.820 -0.166 0.000 1.978 402 A HA -0.128 4.169 4.320 -0.039 0.000 0.220 402 A C 1.508 179.085 177.584 -0.011 0.000 1.170 402 A CA 1.211 53.148 52.037 -0.166 0.000 0.636 402 A CB -0.462 18.324 19.000 -0.356 0.000 0.810 402 A HN 0.220 nan 8.150 nan 0.000 0.448 403 F N -0.672 119.303 119.950 0.042 0.000 2.765 403 F HA 0.366 4.870 4.527 -0.039 0.000 0.302 403 F C 1.813 177.634 175.800 0.036 0.000 1.111 403 F CA -0.397 57.624 58.000 0.034 0.000 1.359 403 F CB -0.811 38.204 39.000 0.025 0.000 1.097 403 F HN 0.325 nan 8.300 nan 0.000 0.577 404 G N 0.909 109.818 108.800 0.183 0.000 2.176 404 G HA2 -0.308 3.629 3.960 -0.039 0.000 0.252 404 G HA3 -0.308 3.629 3.960 -0.039 0.000 0.252 404 G C 0.484 175.455 174.900 0.119 0.000 1.024 404 G CA 0.165 45.342 45.100 0.128 0.000 0.755 404 G HN 0.380 nan 8.290 nan 0.000 0.507 405 K N -0.672 119.809 120.400 0.134 0.000 2.288 405 K HA 0.585 4.881 4.320 -0.039 0.000 0.234 405 K C -0.157 176.498 176.600 0.091 0.000 1.037 405 K CA -0.970 55.384 56.287 0.112 0.000 0.914 405 K CB 0.847 33.429 32.500 0.138 0.000 1.197 405 K HN 0.021 nan 8.250 nan 0.000 0.471 406 E N 2.027 122.275 120.200 0.079 0.000 2.227 406 E HA 0.260 4.587 4.350 -0.039 0.000 0.282 406 E C -2.357 174.296 176.600 0.088 0.000 1.015 406 E CA -2.147 54.298 56.400 0.074 0.000 0.823 406 E CB 0.917 30.652 29.700 0.059 0.000 1.081 406 E HN 0.256 nan 8.360 nan 0.000 0.396 407 P HA 0.138 nan 4.420 nan 0.000 0.269 407 P C -0.063 177.320 177.300 0.139 0.000 1.215 407 P CA -0.007 63.177 63.100 0.140 0.000 0.780 407 P CB 0.496 32.324 31.700 0.213 0.000 0.898 408 I N 0.114 120.768 120.570 0.139 0.000 3.217 408 I HA 0.779 4.925 4.170 -0.039 0.000 0.308 408 I C -0.986 175.270 176.117 0.231 0.000 1.091 408 I CA -1.248 60.137 61.300 0.142 0.000 1.013 408 I CB 1.968 39.998 38.000 0.051 0.000 1.250 408 I HN 0.416 nan 8.210 nan 0.000 0.496 409 Y N 0.407 120.742 120.300 0.057 0.000 2.638 409 Y HA 0.710 5.236 4.550 -0.040 0.000 0.335 409 Y C -2.147 173.783 175.900 0.051 0.000 1.155 409 Y CA -1.433 56.707 58.100 0.065 0.000 1.046 409 Y CB 1.243 39.745 38.460 0.070 0.000 1.303 409 Y HN 0.494 nan 8.280 nan 0.000 0.460 410 L N 4.243 125.480 121.223 0.023 0.000 2.265 410 L HA 0.551 4.868 4.340 -0.039 0.000 0.289 410 L C -0.050 176.807 176.870 -0.022 0.000 1.033 410 L CA -0.810 53.977 54.840 -0.090 0.000 0.814 410 L CB 1.203 43.277 42.059 0.025 0.000 1.203 410 L HN 0.664 nan 8.230 nan 0.000 0.423 411 R N 2.451 122.839 120.500 -0.186 0.000 2.522 411 R HA -0.017 4.300 4.340 -0.039 0.000 0.284 411 R C 1.298 177.616 176.300 0.031 0.000 1.032 411 R CA -0.102 55.998 56.100 -0.001 0.000 1.049 411 R CB 0.605 30.858 30.300 -0.078 0.000 0.956 411 R HN 0.625 nan 8.270 nan 0.000 0.422 412 R N 1.773 122.320 120.500 0.078 0.000 2.241 412 R HA -0.117 4.200 4.340 -0.039 0.000 0.224 412 R C 0.414 176.705 176.300 -0.015 0.000 1.101 412 R CA 1.677 57.796 56.100 0.032 0.000 0.995 412 R CB -0.123 30.208 30.300 0.052 0.000 0.870 412 R HN 0.603 nan 8.270 nan 0.000 0.463 413 D N 0.330 120.684 120.400 -0.077 0.000 2.328 413 D HA -0.061 4.556 4.640 -0.039 0.000 0.226 413 D C 0.667 176.834 176.300 -0.221 0.000 1.066 413 D CA 0.312 54.123 54.000 -0.315 0.000 0.861 413 D CB 0.287 40.715 40.800 -0.621 0.000 0.912 413 D HN 0.543 nan 8.370 nan 0.000 0.521 414 E N -0.761 119.407 120.200 -0.054 0.000 2.571 414 E HA 0.116 4.443 4.350 -0.039 0.000 0.222 414 E C -0.212 176.390 176.600 0.003 0.000 0.904 414 E CA -0.020 56.411 56.400 0.052 0.000 1.157 414 E CB 0.915 30.638 29.700 0.038 0.000 1.158 414 E HN 0.240 nan 8.360 nan 0.000 0.540 415 S N -1.481 114.215 115.700 -0.007 0.000 2.565 415 S HA 0.227 4.674 4.470 -0.039 0.000 0.269 415 S C -0.365 174.252 174.600 0.028 0.000 1.153 415 S CA -0.745 57.466 58.200 0.017 0.000 0.835 415 S CB 0.660 63.881 63.200 0.035 0.000 1.122 415 S HN 0.058 nan 8.310 nan 0.000 0.462 416 Y N 1.350 121.670 120.300 0.033 0.000 2.373 416 Y HA 0.235 4.757 4.550 -0.047 0.000 0.293 416 Y C 1.873 177.819 175.900 0.075 0.000 1.129 416 Y CA 1.094 59.230 58.100 0.059 0.000 1.226 416 Y CB -0.246 38.242 38.460 0.047 0.000 1.000 416 Y HN 0.702 nan 8.280 nan 0.000 0.549 417 I N -1.302 119.400 120.570 0.221 0.000 2.315 417 I HA -0.247 3.899 4.170 -0.039 0.000 0.248 417 I C 2.567 178.762 176.117 0.130 0.000 1.117 417 I CA 1.354 62.757 61.300 0.171 0.000 1.404 417 I CB -0.850 37.228 38.000 0.131 0.000 1.071 417 I HN 0.247 nan 8.210 nan 0.000 0.419 418 G N 0.641 109.499 108.800 0.097 0.000 2.418 418 G HA2 -0.167 3.769 3.960 -0.039 0.000 0.217 418 G HA3 -0.167 3.769 3.960 -0.039 0.000 0.217 418 G C 1.718 176.660 174.900 0.070 0.000 1.158 418 G CA 0.760 45.914 45.100 0.090 0.000 0.771 418 G HN 0.222 nan 8.290 nan 0.000 0.545 419 V N 1.251 121.178 119.914 0.021 0.000 2.261 419 V HA -0.272 3.825 4.120 -0.039 0.000 0.246 419 V C 2.696 178.824 176.094 0.056 0.000 1.047 419 V CA 2.347 64.642 62.300 -0.009 0.000 1.015 419 V CB -0.542 31.161 31.823 -0.200 0.000 0.642 419 V HN 0.537 nan 8.190 nan 0.000 0.446 420 M N -0.219 119.455 119.600 0.124 0.000 2.065 420 M HA -0.222 4.235 4.480 -0.039 0.000 0.259 420 M C 2.159 178.369 176.300 -0.150 0.000 1.069 420 M CA 2.283 57.602 55.300 0.033 0.000 1.110 420 M CB -0.343 32.359 32.600 0.170 0.000 1.328 420 M HN 0.237 nan 8.290 nan 0.000 0.405 421 I N 0.348 120.906 120.570 -0.020 0.000 2.286 421 I HA -0.292 3.854 4.170 -0.039 0.000 0.248 421 I C 1.965 178.079 176.117 -0.004 0.000 1.115 421 I CA 1.779 63.076 61.300 -0.005 0.000 1.392 421 I CB -0.673 37.374 38.000 0.080 0.000 1.065 421 I HN 0.475 nan 8.210 nan 0.000 0.418 422 D N 0.945 121.357 120.400 0.020 0.000 2.097 422 D HA -0.214 4.403 4.640 -0.039 0.000 0.197 422 D C 1.768 178.065 176.300 -0.005 0.000 0.984 422 D CA 1.398 55.414 54.000 0.027 0.000 0.826 422 D CB 0.098 40.926 40.800 0.048 0.000 0.973 422 D HN 0.184 nan 8.370 nan 0.000 0.460 423 D N -0.175 120.203 120.400 -0.038 0.000 2.117 423 D HA -0.116 4.501 4.640 -0.039 0.000 0.197 423 D C 2.314 178.567 176.300 -0.078 0.000 0.987 423 D CA 0.529 54.508 54.000 -0.036 0.000 0.829 423 D CB -0.270 40.539 40.800 0.016 0.000 0.961 423 D HN 0.321 nan 8.370 nan 0.000 0.460 424 L N 0.701 121.807 121.223 -0.196 0.000 1.989 424 L HA -0.170 4.147 4.340 -0.039 0.000 0.211 424 L C 2.609 179.469 176.870 -0.018 0.000 1.071 424 L CA 1.806 56.559 54.840 -0.145 0.000 0.749 424 L CB -0.842 41.106 42.059 -0.185 0.000 0.890 424 L HN 0.154 nan 8.230 nan 0.000 0.431 425 T N -5.980 108.579 114.554 0.007 0.000 3.088 425 T HA -0.023 4.304 4.350 -0.039 0.000 0.259 425 T C 1.499 176.306 174.700 0.178 0.000 1.122 425 T CA 1.104 63.239 62.100 0.058 0.000 1.095 425 T CB -0.023 68.873 68.868 0.046 0.000 0.930 425 T HN 0.191 nan 8.240 nan 0.000 0.508 426 T N 0.865 115.502 114.554 0.139 0.000 3.018 426 T HA 0.227 4.554 4.350 -0.039 0.000 0.246 426 T C 1.735 176.493 174.700 0.098 0.000 1.026 426 T CA -0.031 62.137 62.100 0.114 0.000 1.081 426 T CB 0.250 69.101 68.868 -0.028 0.000 0.970 426 T HN 0.204 nan 8.240 nan 0.000 0.475 427 K N 0.770 121.229 120.400 0.100 0.000 2.313 427 K HA 0.395 4.692 4.320 -0.039 0.000 0.197 427 K C 1.310 178.001 176.600 0.151 0.000 1.061 427 K CA 0.609 56.955 56.287 0.097 0.000 0.980 427 K CB 0.091 32.632 32.500 0.068 0.000 0.888 427 K HN 0.430 nan 8.250 nan 0.000 0.502 428 G N 1.310 110.190 108.800 0.132 0.000 2.796 428 G HA2 -0.210 3.727 3.960 -0.039 0.000 0.571 428 G HA3 -0.210 3.727 3.960 -0.039 0.000 0.571 428 G C -0.504 174.464 174.900 0.112 0.000 1.370 428 G CA -0.363 44.799 45.100 0.103 0.000 0.856 428 G HN 0.317 nan 8.290 nan 0.000 0.538 429 V N -4.248 115.746 119.914 0.133 0.000 2.925 429 V HA 0.897 4.994 4.120 -0.039 0.000 0.311 429 V C 0.487 176.727 176.094 0.242 0.000 1.104 429 V CA 0.471 62.891 62.300 0.199 0.000 0.954 429 V CB 1.540 33.536 31.823 0.289 0.000 1.022 429 V HN 1.342 nan 8.190 nan 0.000 0.427 430 T N 2.024 116.683 114.554 0.175 0.000 2.990 430 T HA 0.289 4.615 4.350 -0.039 0.000 0.249 430 T C 0.273 175.006 174.700 0.055 0.000 1.039 430 T CA 1.129 63.315 62.100 0.144 0.000 1.036 430 T CB -0.131 68.774 68.868 0.062 0.000 0.994 430 T HN 1.004 nan 8.240 nan 0.000 0.489 431 E N 0.320 120.404 120.200 -0.194 0.000 2.454 431 E HA 0.436 4.762 4.350 -0.039 0.000 0.279 431 E C -3.279 172.816 176.600 -0.842 0.000 1.029 431 E CA -2.583 53.351 56.400 -0.777 0.000 0.831 431 E CB 0.805 30.283 29.700 -0.370 0.000 1.405 431 E HN -0.196 nan 8.360 nan 0.000 0.463 432 P HA -0.051 nan 4.420 nan 0.000 0.263 432 P C -1.368 175.873 177.300 -0.097 0.000 1.195 432 P CA 0.257 63.164 63.100 -0.321 0.000 0.762 432 P CB -0.133 31.464 31.700 -0.172 0.000 0.799 433 Y N 4.909 125.169 120.300 -0.067 0.000 2.377 433 Y HA 0.231 4.764 4.550 -0.028 0.000 0.330 433 Y C 0.468 176.281 175.900 -0.145 0.000 1.108 433 Y CA 0.168 58.215 58.100 -0.089 0.000 1.308 433 Y CB 0.608 39.062 38.460 -0.009 0.000 1.216 433 Y HN 0.293 nan 8.280 nan 0.000 0.518 434 R N 6.312 126.310 120.500 -0.835 0.000 2.561 434 R HA 0.294 4.610 4.340 -0.039 0.000 0.297 434 R C 0.514 176.214 176.300 -1.000 0.000 0.969 434 R CA -0.794 54.836 56.100 -0.783 0.000 0.879 434 R CB 1.476 31.163 30.300 -1.021 0.000 1.178 434 R HN 0.850 nan 8.270 nan 0.000 0.445 435 L N 2.275 123.206 121.223 -0.487 0.000 2.263 435 L HA -0.195 4.122 4.340 -0.039 0.000 0.216 435 L C 1.761 178.486 176.870 -0.242 0.000 1.111 435 L CA 1.666 56.355 54.840 -0.253 0.000 0.773 435 L CB -0.271 41.730 42.059 -0.096 0.000 0.906 435 L HN 0.674 nan 8.230 nan 0.000 0.439 436 F N -2.050 117.743 119.950 -0.261 0.000 2.811 436 F HA 0.037 4.548 4.527 -0.027 0.000 0.301 436 F C 2.140 177.826 175.800 -0.189 0.000 1.151 436 F CA 0.596 58.468 58.000 -0.213 0.000 1.412 436 F CB -0.956 37.903 39.000 -0.235 0.000 1.113 436 F HN -0.011 nan 8.300 nan 0.000 0.579 437 T N -2.155 112.117 114.554 -0.471 0.000 3.060 437 T HA 0.162 4.489 4.350 -0.039 0.000 0.249 437 T C 0.838 175.468 174.700 -0.117 0.000 1.079 437 T CA 0.205 62.129 62.100 -0.294 0.000 1.013 437 T CB -0.732 67.827 68.868 -0.514 0.000 0.975 437 T HN 0.302 nan 8.240 nan 0.000 0.518 438 S N 1.140 116.813 115.700 -0.045 0.000 2.592 438 S HA 0.511 4.957 4.470 -0.039 0.000 0.271 438 S C -0.230 174.457 174.600 0.145 0.000 1.326 438 S CA -0.969 57.310 58.200 0.132 0.000 1.024 438 S CB 0.894 64.289 63.200 0.325 0.000 0.921 438 S HN 0.437 nan 8.310 nan 0.000 0.527 439 R N 1.207 121.764 120.500 0.095 0.000 2.358 439 R HA 0.348 4.665 4.340 -0.039 0.000 0.309 439 R C -0.728 175.581 176.300 0.016 0.000 1.026 439 R CA -0.175 55.965 56.100 0.065 0.000 0.909 439 R CB 1.657 31.985 30.300 0.047 0.000 1.153 439 R HN 0.722 nan 8.270 nan 0.000 0.515 440 S N 1.588 117.276 115.700 -0.020 0.000 2.499 440 S HA 0.057 4.504 4.470 -0.039 0.000 0.275 440 S C 0.984 175.587 174.600 0.004 0.000 1.257 440 S CA -0.494 57.666 58.200 -0.067 0.000 1.050 440 S CB 0.747 63.829 63.200 -0.198 0.000 0.937 440 S HN 0.459 nan 8.310 nan 0.000 0.490 441 E N 3.845 124.057 120.200 0.019 0.000 2.511 441 E HA -0.006 4.321 4.350 -0.039 0.000 0.196 441 E C -0.492 175.943 176.600 -0.276 0.000 1.066 441 E CA 0.725 57.057 56.400 -0.114 0.000 0.871 441 E CB -0.024 29.581 29.700 -0.159 0.000 0.863 441 E HN 0.801 nan 8.360 nan 0.000 0.520 442 Y N 0.262 120.571 120.300 0.015 0.000 2.669 442 Y HA 0.193 4.719 4.550 -0.040 0.000 0.302 442 Y C 1.372 177.309 175.900 0.062 0.000 1.000 442 Y CA -0.514 57.623 58.100 0.061 0.000 1.222 442 Y CB 0.183 38.708 38.460 0.109 0.000 1.209 442 Y HN -0.015 nan 8.280 nan 0.000 0.571 443 R N -0.619 119.949 120.500 0.112 0.000 2.241 443 R HA -0.103 4.213 4.340 -0.039 0.000 0.224 443 R C 0.912 177.242 176.300 0.049 0.000 1.101 443 R CA 1.429 57.581 56.100 0.086 0.000 0.995 443 R CB -0.427 29.909 30.300 0.059 0.000 0.870 443 R HN 0.426 nan 8.270 nan 0.000 0.463 444 L N -0.668 120.591 121.223 0.060 0.000 2.341 444 L HA 0.012 4.328 4.340 -0.039 0.000 0.214 444 L C 2.056 178.976 176.870 0.084 0.000 1.115 444 L CA 0.558 55.395 54.840 -0.006 0.000 0.820 444 L CB -0.213 41.857 42.059 0.019 0.000 0.944 444 L HN 0.129 nan 8.230 nan 0.000 0.452 445 Y N 0.456 120.792 120.300 0.061 0.000 2.436 445 Y HA 0.224 4.750 4.550 -0.040 0.000 0.288 445 Y C 1.285 177.216 175.900 0.052 0.000 1.112 445 Y CA -0.031 58.113 58.100 0.072 0.000 1.220 445 Y CB 0.333 38.868 38.460 0.124 0.000 1.073 445 Y HN -0.079 nan 8.280 nan 0.000 0.552 446 I N 4.041 124.592 120.570 -0.033 0.000 2.206 446 I HA 0.186 4.333 4.170 -0.039 0.000 0.292 446 I C -0.226 175.868 176.117 -0.038 0.000 1.156 446 I CA 0.091 61.324 61.300 -0.111 0.000 1.356 446 I CB -0.336 37.676 38.000 0.020 0.000 1.494 446 I HN 0.076 nan 8.210 nan 0.000 0.601 447 R N 2.544 122.975 120.500 -0.114 0.000 2.705 447 R HA 0.315 4.632 4.340 -0.039 0.000 0.246 447 R C 0.915 177.152 176.300 -0.105 0.000 1.142 447 R CA -0.737 55.310 56.100 -0.088 0.000 1.114 447 R CB 0.592 30.831 30.300 -0.102 0.000 1.256 447 R HN 0.299 nan 8.270 nan 0.000 0.536 448 Q N 0.430 120.153 119.800 -0.128 0.000 2.187 448 Q HA -0.129 4.187 4.340 -0.039 0.000 0.199 448 Q C 0.677 176.508 176.000 -0.280 0.000 0.957 448 Q CA 2.047 57.721 55.803 -0.215 0.000 0.857 448 Q CB -0.367 28.224 28.738 -0.244 0.000 0.929 448 Q HN 0.784 nan 8.270 nan 0.000 0.453 449 D N 0.338 120.658 120.400 -0.133 0.000 2.355 449 D HA -0.103 4.514 4.640 -0.039 0.000 0.218 449 D C 0.574 176.982 176.300 0.180 0.000 1.004 449 D CA 0.701 54.716 54.000 0.024 0.000 0.880 449 D CB -0.150 40.730 40.800 0.133 0.000 0.911 449 D HN 0.445 nan 8.370 nan 0.000 0.528 450 N N -0.131 118.591 118.700 0.036 0.000 2.299 450 N HA 0.242 4.958 4.740 -0.039 0.000 0.246 450 N C 1.119 176.597 175.510 -0.054 0.000 1.254 450 N CA 0.071 53.148 53.050 0.045 0.000 0.879 450 N CB 0.053 38.535 38.487 -0.008 0.000 1.214 450 N HN 0.142 nan 8.380 nan 0.000 0.510 451 A N 0.821 123.598 122.820 -0.071 0.000 1.933 451 A HA -0.071 4.226 4.320 -0.039 0.000 0.218 451 A C 2.001 179.545 177.584 -0.068 0.000 1.175 451 A CA 1.107 53.100 52.037 -0.073 0.000 0.628 451 A CB -0.537 18.425 19.000 -0.064 0.000 0.814 451 A HN 0.284 nan 8.150 nan 0.000 0.444 452 I N -0.134 120.357 120.570 -0.131 0.000 2.286 452 I HA -0.207 3.940 4.170 -0.039 0.000 0.248 452 I C 2.069 178.094 176.117 -0.153 0.000 1.115 452 I CA 1.361 62.486 61.300 -0.291 0.000 1.392 452 I CB -0.193 37.231 38.000 -0.960 0.000 1.065 452 I HN 0.337 nan 8.210 nan 0.000 0.418 453 L N -0.572 120.602 121.223 -0.082 0.000 2.240 453 L HA -0.035 4.281 4.340 -0.039 0.000 0.211 453 L C 2.482 179.378 176.870 0.044 0.000 1.106 453 L CA 0.718 55.569 54.840 0.019 0.000 0.793 453 L CB -0.531 41.572 42.059 0.073 0.000 0.927 453 L HN 0.114 nan 8.230 nan 0.000 0.446 454 R N -0.188 120.306 120.500 -0.009 0.000 2.173 454 R HA 0.103 4.419 4.340 -0.039 0.000 0.208 454 R C 1.588 177.901 176.300 0.022 0.000 1.035 454 R CA 0.780 56.878 56.100 -0.002 0.000 1.004 454 R CB 0.178 30.406 30.300 -0.121 0.000 0.917 454 R HN 0.310 nan 8.270 nan 0.000 0.462 455 L N -1.165 120.070 121.223 0.020 0.000 2.920 455 L HA 0.338 4.655 4.340 -0.039 0.000 0.257 455 L C 1.997 178.896 176.870 0.049 0.000 1.150 455 L CA -0.061 54.797 54.840 0.030 0.000 0.959 455 L CB 0.321 42.399 42.059 0.032 0.000 1.321 455 L HN 0.032 nan 8.230 nan 0.000 0.555 456 A N 1.062 123.935 122.820 0.088 0.000 1.940 456 A HA -0.269 4.028 4.320 -0.039 0.000 0.219 456 A C 2.297 179.870 177.584 -0.018 0.000 1.176 456 A CA 2.207 54.333 52.037 0.149 0.000 0.631 456 A CB -0.303 18.876 19.000 0.298 0.000 0.814 456 A HN 0.339 nan 8.150 nan 0.000 0.446 457 K N -0.773 119.603 120.400 -0.040 0.000 2.032 457 K HA -0.156 4.141 4.320 -0.039 0.000 0.209 457 K C 1.885 178.340 176.600 -0.240 0.000 1.048 457 K CA 1.657 57.775 56.287 -0.281 0.000 0.927 457 K CB -0.331 32.138 32.500 -0.051 0.000 0.712 457 K HN 0.338 nan 8.250 nan 0.000 0.441 458 L N 0.739 121.898 121.223 -0.106 0.000 2.083 458 L HA -0.011 4.306 4.340 -0.039 0.000 0.209 458 L C 2.089 178.912 176.870 -0.079 0.000 1.083 458 L CA 2.300 57.092 54.840 -0.080 0.000 0.752 458 L CB -1.046 40.987 42.059 -0.044 0.000 0.899 458 L HN 0.314 nan 8.230 nan 0.000 0.433 459 G N -0.811 107.952 108.800 -0.061 0.000 2.440 459 G HA2 -0.356 3.581 3.960 -0.039 0.000 0.218 459 G HA3 -0.356 3.581 3.960 -0.039 0.000 0.218 459 G C 1.753 176.601 174.900 -0.086 0.000 1.154 459 G CA 0.887 45.965 45.100 -0.035 0.000 0.767 459 G HN 0.388 nan 8.290 nan 0.000 0.552 460 R N 0.928 121.315 120.500 -0.188 0.000 2.075 460 R HA 0.014 4.330 4.340 -0.039 0.000 0.232 460 R C 2.327 178.523 176.300 -0.174 0.000 1.126 460 R CA 1.869 57.832 56.100 -0.229 0.000 0.963 460 R CB -0.841 29.142 30.300 -0.528 0.000 0.858 460 R HN 0.498 nan 8.270 nan 0.000 0.435 461 E N 0.055 120.142 120.200 -0.187 0.000 2.118 461 E HA -0.194 4.132 4.350 -0.039 0.000 0.195 461 E C 1.621 178.187 176.600 -0.057 0.000 0.992 461 E CA 1.526 57.860 56.400 -0.110 0.000 0.804 461 E CB -0.108 29.534 29.700 -0.096 0.000 0.741 461 E HN 0.441 nan 8.360 nan 0.000 0.458 462 L N -0.990 120.206 121.223 -0.046 0.000 2.395 462 L HA 0.101 4.417 4.340 -0.039 0.000 0.218 462 L C 1.718 178.585 176.870 -0.004 0.000 1.130 462 L CA 0.614 55.449 54.840 -0.009 0.000 0.826 462 L CB 0.092 42.151 42.059 -0.001 0.000 0.941 462 L HN 0.482 nan 8.230 nan 0.000 0.451 463 G N -0.560 108.223 108.800 -0.029 0.000 2.176 463 G HA2 -0.261 3.675 3.960 -0.039 0.000 0.232 463 G HA3 -0.261 3.675 3.960 -0.039 0.000 0.232 463 G C 0.824 175.705 174.900 -0.031 0.000 0.986 463 G CA 0.243 45.327 45.100 -0.027 0.000 0.643 463 G HN 0.250 nan 8.290 nan 0.000 0.522 464 L N -0.291 120.913 121.223 -0.031 0.000 2.156 464 L HA 0.276 4.593 4.340 -0.039 0.000 0.208 464 L C 1.593 178.415 176.870 -0.079 0.000 1.095 464 L CA 0.791 55.609 54.840 -0.036 0.000 0.770 464 L CB -0.205 41.846 42.059 -0.013 0.000 0.914 464 L HN 0.225 nan 8.230 nan 0.000 0.439 465 L N -0.406 120.763 121.223 -0.090 0.000 2.343 465 L HA 0.264 4.581 4.340 -0.039 0.000 0.275 465 L C 0.678 177.480 176.870 -0.113 0.000 1.056 465 L CA -0.488 54.262 54.840 -0.150 0.000 0.804 465 L CB 1.732 43.732 42.059 -0.098 0.000 1.203 465 L HN 0.109 nan 8.230 nan 0.000 0.440 466 S N 0.199 115.812 115.700 -0.145 0.000 2.655 466 S HA 0.076 4.523 4.470 -0.039 0.000 0.265 466 S C 0.856 175.447 174.600 -0.014 0.000 1.240 466 S CA -0.388 57.764 58.200 -0.080 0.000 0.986 466 S CB 1.228 64.371 63.200 -0.095 0.000 0.985 466 S HN 0.777 nan 8.310 nan 0.000 0.562 467 E N 0.161 120.367 120.200 0.011 0.000 2.110 467 E HA -0.214 4.113 4.350 -0.039 0.000 0.193 467 E C 1.880 178.524 176.600 0.072 0.000 0.988 467 E CA 1.302 57.738 56.400 0.060 0.000 0.804 467 E CB -0.180 29.544 29.700 0.040 0.000 0.745 467 E HN 0.855 nan 8.360 nan 0.000 0.458 468 E N 0.122 120.340 120.200 0.031 0.000 2.072 468 E HA -0.221 4.106 4.350 -0.039 0.000 0.191 468 E C 2.158 178.795 176.600 0.063 0.000 0.985 468 E CA 0.998 57.419 56.400 0.036 0.000 0.801 468 E CB 0.085 29.791 29.700 0.011 0.000 0.750 468 E HN 0.324 nan 8.360 nan 0.000 0.452 469 Q N -0.591 119.210 119.800 0.001 0.000 2.030 469 Q HA -0.220 4.096 4.340 -0.039 0.000 0.204 469 Q C 2.015 178.185 176.000 0.283 0.000 0.986 469 Q CA 1.764 57.559 55.803 -0.014 0.000 0.843 469 Q CB -0.310 28.103 28.738 -0.543 0.000 0.904 469 Q HN 0.374 nan 8.270 nan 0.000 0.420 470 Y N 1.510 121.864 120.300 0.090 0.000 2.352 470 Y HA -0.177 4.350 4.550 -0.040 0.000 0.292 470 Y C 2.164 178.143 175.900 0.131 0.000 1.136 470 Y CA 1.319 59.503 58.100 0.140 0.000 1.227 470 Y CB -0.016 38.489 38.460 0.075 0.000 0.991 470 Y HN -0.059 nan 8.280 nan 0.000 0.545 471 K N -0.307 120.118 120.400 0.042 0.000 2.097 471 K HA -0.193 4.104 4.320 -0.039 0.000 0.206 471 K C 2.041 178.621 176.600 -0.032 0.000 1.049 471 K CA 1.468 57.728 56.287 -0.046 0.000 0.933 471 K CB -0.440 32.070 32.500 0.017 0.000 0.717 471 K HN 0.359 nan 8.250 nan 0.000 0.442 472 L N 0.799 122.068 121.223 0.076 0.000 2.046 472 L HA -0.132 4.185 4.340 -0.039 0.000 0.208 472 L C 1.917 178.835 176.870 0.080 0.000 1.077 472 L CA 1.465 56.367 54.840 0.104 0.000 0.747 472 L CB -0.433 41.754 42.059 0.214 0.000 0.896 472 L HN 0.013 nan 8.230 nan 0.000 0.432 473 V N -0.161 119.819 119.914 0.109 0.000 2.287 473 V HA -0.325 3.771 4.120 -0.039 0.000 0.248 473 V C 2.626 178.656 176.094 -0.106 0.000 1.053 473 V CA 2.233 64.554 62.300 0.034 0.000 1.027 473 V CB -0.763 31.114 31.823 0.090 0.000 0.646 473 V HN 0.449 nan 8.190 nan 0.000 0.447 474 K N -0.208 120.007 120.400 -0.307 0.000 2.063 474 K HA -0.250 4.046 4.320 -0.039 0.000 0.208 474 K C 2.209 178.746 176.600 -0.105 0.000 1.048 474 K CA 1.778 57.905 56.287 -0.266 0.000 0.928 474 K CB -0.188 32.087 32.500 -0.374 0.000 0.713 474 K HN 0.477 nan 8.250 nan 0.000 0.442 475 E N 1.387 121.540 120.200 -0.077 0.000 2.017 475 E HA -0.169 4.158 4.350 -0.039 0.000 0.193 475 E C 1.771 178.363 176.600 -0.013 0.000 0.997 475 E CA 1.466 57.845 56.400 -0.035 0.000 0.804 475 E CB -0.381 29.302 29.700 -0.028 0.000 0.757 475 E HN 0.207 nan 8.360 nan 0.000 0.448 476 L N 0.353 121.566 121.223 -0.016 0.000 2.042 476 L HA -0.181 4.136 4.340 -0.039 0.000 0.210 476 L C 2.772 179.686 176.870 0.073 0.000 1.076 476 L CA 1.918 56.764 54.840 0.011 0.000 0.749 476 L CB -0.603 41.494 42.059 0.063 0.000 0.893 476 L HN 0.294 nan 8.230 nan 0.000 0.432 477 E N 0.242 120.482 120.200 0.066 0.000 2.110 477 E HA -0.255 4.072 4.350 -0.039 0.000 0.193 477 E C 2.384 179.025 176.600 0.068 0.000 0.988 477 E CA 1.069 57.514 56.400 0.075 0.000 0.804 477 E CB 0.084 29.815 29.700 0.050 0.000 0.745 477 E HN 0.267 nan 8.360 nan 0.000 0.458 478 R N 0.202 120.728 120.500 0.044 0.000 2.062 478 R HA -0.103 4.214 4.340 -0.039 0.000 0.229 478 R C 2.142 178.484 176.300 0.070 0.000 1.128 478 R CA 1.516 57.640 56.100 0.041 0.000 0.960 478 R CB 0.014 30.322 30.300 0.013 0.000 0.855 478 R HN 0.202 nan 8.270 nan 0.000 0.432 479 E N 0.321 120.578 120.200 0.095 0.000 2.058 479 E HA -0.222 4.105 4.350 -0.039 0.000 0.194 479 E C 2.030 178.819 176.600 0.315 0.000 0.997 479 E CA 1.528 58.044 56.400 0.192 0.000 0.801 479 E CB -0.127 29.695 29.700 0.204 0.000 0.746 479 E HN 0.371 nan 8.360 nan 0.000 0.450 480 I N 1.257 121.955 120.570 0.213 0.000 2.163 480 I HA -0.271 3.876 4.170 -0.039 0.000 0.243 480 I C 2.410 178.657 176.117 0.216 0.000 1.085 480 I CA 1.051 62.473 61.300 0.203 0.000 1.347 480 I CB -0.211 37.853 38.000 0.106 0.000 1.044 480 I HN 0.053 nan 8.210 nan 0.000 0.408 481 E N 0.909 121.198 120.200 0.149 0.000 2.150 481 E HA -0.175 4.152 4.350 -0.039 0.000 0.193 481 E C 2.062 178.724 176.600 0.102 0.000 0.985 481 E CA 0.969 57.440 56.400 0.118 0.000 0.814 481 E CB -0.065 29.682 29.700 0.080 0.000 0.752 481 E HN 0.469 nan 8.360 nan 0.000 0.466 482 K N -0.418 120.026 120.400 0.074 0.000 1.973 482 K HA -0.166 4.130 4.320 -0.039 0.000 0.212 482 K C 2.129 178.712 176.600 -0.028 0.000 1.047 482 K CA 1.615 57.870 56.287 -0.053 0.000 0.937 482 K CB -0.373 31.998 32.500 -0.214 0.000 0.721 482 K HN 0.129 nan 8.250 nan 0.000 0.440 483 W N 1.694 122.996 121.300 0.003 0.000 2.325 483 W HA -0.189 4.449 4.660 -0.038 0.000 0.299 483 W C 2.136 178.699 176.519 0.073 0.000 1.215 483 W CA 1.113 58.447 57.345 -0.018 0.000 1.244 483 W CB -0.159 29.305 29.460 0.007 0.000 1.140 483 W HN 0.123 nan 8.180 nan 0.000 0.523 484 K N -0.113 120.491 120.400 0.340 0.000 2.026 484 K HA -0.171 4.126 4.320 -0.039 0.000 0.208 484 K C 1.828 178.540 176.600 0.187 0.000 1.048 484 K CA 1.449 57.901 56.287 0.274 0.000 0.929 484 K CB -0.312 32.306 32.500 0.197 0.000 0.713 484 K HN 0.031 nan 8.250 nan 0.000 0.439 485 E N 0.217 120.497 120.200 0.133 0.000 2.150 485 E HA -0.159 4.168 4.350 -0.039 0.000 0.193 485 E C 1.796 178.451 176.600 0.091 0.000 0.985 485 E CA 0.799 57.251 56.400 0.086 0.000 0.814 485 E CB -0.160 29.575 29.700 0.057 0.000 0.752 485 E HN 0.237 nan 8.360 nan 0.000 0.466 486 F N 0.738 120.638 119.950 -0.084 0.000 2.098 486 F HA -0.199 4.304 4.527 -0.039 0.000 0.294 486 F C 1.932 177.698 175.800 -0.056 0.000 1.107 486 F CA 1.181 59.090 58.000 -0.151 0.000 1.234 486 F CB -0.549 38.232 39.000 -0.364 0.000 1.002 486 F HN -0.080 nan 8.300 nan 0.000 0.472 487 Y N 0.826 121.074 120.300 -0.087 0.000 2.421 487 Y HA -0.080 4.447 4.550 -0.038 0.000 0.292 487 Y C 2.199 177.967 175.900 -0.219 0.000 1.136 487 Y CA 1.101 59.057 58.100 -0.241 0.000 1.255 487 Y CB -0.857 37.576 38.460 -0.046 0.000 0.991 487 Y HN 0.113 nan 8.280 nan 0.000 0.552 488 K N -0.581 119.832 120.400 0.022 0.000 2.418 488 K HA -0.015 4.281 4.320 -0.039 0.000 0.195 488 K C 1.788 178.355 176.600 -0.056 0.000 1.035 488 K CA 1.094 57.374 56.287 -0.011 0.000 1.003 488 K CB 0.060 32.574 32.500 0.022 0.000 0.793 488 K HN 0.293 nan 8.250 nan 0.000 0.494 489 S N -0.224 115.416 115.700 -0.100 0.000 2.512 489 S HA 0.117 4.564 4.470 -0.039 0.000 0.216 489 S C 0.309 174.825 174.600 -0.140 0.000 1.006 489 S CA -0.350 57.794 58.200 -0.093 0.000 0.915 489 S CB 0.344 63.514 63.200 -0.050 0.000 0.824 489 S HN -0.016 nan 8.310 nan 0.000 0.497 490 E N 2.947 122.997 120.200 -0.250 0.000 2.001 490 E HA 0.347 4.674 4.350 -0.039 0.000 0.279 490 E C -0.245 176.239 176.600 -0.194 0.000 1.045 490 E CA -0.112 56.153 56.400 -0.224 0.000 0.833 490 E CB 0.653 30.130 29.700 -0.371 0.000 1.077 490 E HN 0.339 nan 8.360 nan 0.000 0.397 491 R N 0.912 121.345 120.500 -0.111 0.000 2.577 491 R HA 0.572 4.889 4.340 -0.039 0.000 0.269 491 R C -0.059 176.153 176.300 -0.148 0.000 1.084 491 R CA -0.697 55.328 56.100 -0.125 0.000 1.163 491 R CB 1.144 31.397 30.300 -0.079 0.000 1.100 491 R HN 0.155 nan 8.270 nan 0.000 0.547 492 V N 0.232 120.012 119.914 -0.223 0.000 2.932 492 V HA 0.201 4.297 4.120 -0.039 0.000 0.307 492 V C -0.561 175.374 176.094 -0.265 0.000 1.147 492 V CA -0.883 61.228 62.300 -0.315 0.000 0.951 492 V CB 2.444 33.822 31.823 -0.741 0.000 1.031 492 V HN 0.722 nan 8.190 nan 0.000 0.426 493 S N 2.409 118.004 115.700 -0.175 0.000 2.438 493 S HA 0.744 5.191 4.470 -0.039 0.000 0.293 493 S C -0.364 174.207 174.600 -0.049 0.000 1.141 493 S CA -0.491 57.632 58.200 -0.128 0.000 1.080 493 S CB 1.422 64.580 63.200 -0.070 0.000 0.978 493 S HN 0.506 nan 8.310 nan 0.000 0.479 494 V N 1.936 121.800 119.914 -0.084 0.000 2.769 494 V HA 0.718 4.815 4.120 -0.039 0.000 0.312 494 V C -0.014 176.081 176.094 0.001 0.000 1.061 494 V CA -1.104 61.221 62.300 0.042 0.000 0.931 494 V CB 1.952 33.843 31.823 0.114 0.000 1.010 494 V HN 0.904 nan 8.190 nan 0.000 0.433 495 A N 3.142 125.994 122.820 0.054 0.000 2.798 495 A HA 0.548 4.845 4.320 -0.039 0.000 0.316 495 A C -0.165 177.447 177.584 0.047 0.000 1.506 495 A CA -0.278 51.777 52.037 0.031 0.000 1.162 495 A CB -0.148 18.874 19.000 0.036 0.000 1.138 495 A HN 0.713 nan 8.150 nan 0.000 0.532 496 V N 3.761 123.697 119.914 0.036 0.000 2.302 496 V HA 0.435 4.532 4.120 -0.039 0.000 0.244 496 V C 1.454 177.575 176.094 0.044 0.000 1.160 496 V CA 1.214 63.552 62.300 0.064 0.000 1.127 496 V CB -1.310 30.565 31.823 0.086 0.000 1.253 496 V HN 1.486 nan 8.190 nan 0.000 0.496 497 G N 5.029 113.854 108.800 0.042 0.000 2.652 497 G HA2 -0.211 3.726 3.960 -0.039 0.000 0.278 497 G HA3 -0.211 3.726 3.960 -0.039 0.000 0.278 497 G C 0.880 175.793 174.900 0.021 0.000 1.263 497 G CA 0.218 45.336 45.100 0.030 0.000 0.966 497 G HN 1.172 nan 8.290 nan 0.000 0.544 498 G N 0.422 109.231 108.800 0.016 0.000 3.159 498 G HA2 0.453 4.390 3.960 -0.039 0.000 0.232 498 G HA3 0.453 4.390 3.960 -0.039 0.000 0.232 498 G C 0.108 175.011 174.900 0.005 0.000 1.116 498 G CA 1.316 46.422 45.100 0.010 0.000 0.767 498 G HN 0.771 nan 8.290 nan 0.000 0.547 499 D N -0.229 120.173 120.400 0.003 0.000 2.419 499 D HA 0.476 5.093 4.640 -0.039 0.000 0.234 499 D C -0.968 175.318 176.300 -0.023 0.000 1.014 499 D CA -0.218 53.777 54.000 -0.009 0.000 0.919 499 D CB 2.573 43.369 40.800 -0.008 0.000 1.366 499 D HN -0.120 nan 8.370 nan 0.000 0.490 500 T N 1.599 116.128 114.554 -0.042 0.000 2.823 500 T HA 0.552 4.878 4.350 -0.039 0.000 0.279 500 T C -0.490 174.129 174.700 -0.135 0.000 0.998 500 T CA -0.611 61.447 62.100 -0.070 0.000 0.994 500 T CB 0.698 69.535 68.868 -0.051 0.000 0.960 500 T HN 0.281 nan 8.240 nan 0.000 0.448 501 R N 2.294 122.651 120.500 -0.238 0.000 2.888 501 R HA 0.599 4.916 4.340 -0.039 0.000 0.266 501 R C -0.997 175.000 176.300 -0.506 0.000 1.020 501 R CA -0.920 54.917 56.100 -0.438 0.000 0.963 501 R CB 1.919 31.757 30.300 -0.769 0.000 1.197 501 R HN 0.576 nan 8.270 nan 0.000 0.481 502 S N 1.293 116.682 115.700 -0.518 0.000 2.669 502 S HA 0.511 4.958 4.470 -0.039 0.000 0.315 502 S C -1.334 173.122 174.600 -0.240 0.000 1.106 502 S CA -0.521 57.482 58.200 -0.328 0.000 1.107 502 S CB 0.081 63.184 63.200 -0.162 0.000 0.990 502 S HN 0.451 nan 8.310 nan 0.000 0.471 503 Y N 2.301 122.513 120.300 -0.147 0.000 2.429 503 Y HA 0.456 4.984 4.550 -0.037 0.000 0.342 503 Y C 0.927 176.689 175.900 -0.230 0.000 1.004 503 Y CA -1.318 56.681 58.100 -0.169 0.000 1.075 503 Y CB 1.997 40.352 38.460 -0.174 0.000 1.214 503 Y HN 0.699 nan 8.280 nan 0.000 0.455 504 S N 0.203 115.888 115.700 -0.024 0.000 2.601 504 S HA 0.143 4.589 4.470 -0.039 0.000 0.271 504 S C 0.811 175.276 174.600 -0.225 0.000 1.305 504 S CA -0.786 57.330 58.200 -0.139 0.000 1.022 504 S CB 1.391 64.531 63.200 -0.099 0.000 0.940 504 S HN 0.533 nan 8.310 nan 0.000 0.525 505 V N 2.399 122.122 119.914 -0.318 0.000 2.332 505 V HA -0.223 3.874 4.120 -0.039 0.000 0.248 505 V C 2.992 178.909 176.094 -0.295 0.000 1.055 505 V CA 2.412 64.471 62.300 -0.402 0.000 1.038 505 V CB -1.861 29.674 31.823 -0.481 0.000 0.651 505 V HN 1.036 nan 8.190 nan 0.000 0.450 506 A N -0.350 122.372 122.820 -0.162 0.000 1.892 506 A HA -0.279 4.018 4.320 -0.039 0.000 0.218 506 A C 2.395 179.902 177.584 -0.129 0.000 1.188 506 A CA 2.719 54.698 52.037 -0.098 0.000 0.631 506 A CB -1.060 17.930 19.000 -0.016 0.000 0.822 506 A HN 0.501 nan 8.150 nan 0.000 0.447 507 T N 0.249 114.712 114.554 -0.152 0.000 2.867 507 T HA -0.003 4.324 4.350 -0.039 0.000 0.268 507 T C 1.675 176.245 174.700 -0.215 0.000 1.057 507 T CA 1.121 63.106 62.100 -0.191 0.000 1.136 507 T CB -0.313 68.410 68.868 -0.242 0.000 0.874 507 T HN 0.367 nan 8.240 nan 0.000 0.466 508 L N 0.507 121.591 121.223 -0.232 0.000 2.275 508 L HA -0.031 4.285 4.340 -0.039 0.000 0.215 508 L C 2.311 179.144 176.870 -0.062 0.000 1.119 508 L CA 0.626 55.328 54.840 -0.230 0.000 0.790 508 L CB -0.439 41.326 42.059 -0.491 0.000 0.919 508 L HN 0.295 nan 8.230 nan 0.000 0.443 509 M N -1.430 118.109 119.600 -0.101 0.000 2.476 509 M HA -0.091 4.366 4.480 -0.039 0.000 0.262 509 M C 1.935 178.204 176.300 -0.053 0.000 1.079 509 M CA 1.288 56.551 55.300 -0.062 0.000 1.104 509 M CB -1.326 31.211 32.600 -0.105 0.000 1.409 509 M HN 0.040 nan 8.290 nan 0.000 0.467 510 T N 0.214 114.730 114.554 -0.064 0.000 3.107 510 T HA 0.240 4.566 4.350 -0.039 0.000 0.249 510 T C 1.114 175.795 174.700 -0.032 0.000 1.096 510 T CA 0.399 62.466 62.100 -0.056 0.000 1.012 510 T CB 0.029 68.843 68.868 -0.092 0.000 0.977 510 T HN 0.317 nan 8.240 nan 0.000 0.527 511 M N 1.131 120.737 119.600 0.010 0.000 2.963 511 M HA 0.352 4.809 4.480 -0.039 0.000 0.350 511 M C -0.059 176.316 176.300 0.126 0.000 1.253 511 M CA -0.171 55.168 55.300 0.064 0.000 0.856 511 M CB -0.016 32.626 32.600 0.070 0.000 1.356 511 M HN -0.001 nan 8.290 nan 0.000 0.510 512 N N -0.635 118.095 118.700 0.050 0.000 2.818 512 N HA -0.200 4.516 4.740 -0.039 0.000 0.250 512 N C -1.388 174.078 175.510 -0.072 0.000 1.108 512 N CA 0.783 53.819 53.050 -0.022 0.000 0.745 512 N CB -1.353 37.096 38.487 -0.064 0.000 1.104 512 N HN 0.435 nan 8.380 nan 0.000 0.557 513 Y N 0.267 120.539 120.300 -0.046 0.000 2.387 513 Y HA 0.483 5.009 4.550 -0.039 0.000 0.336 513 Y C 1.101 176.959 175.900 -0.070 0.000 1.067 513 Y CA -0.395 57.682 58.100 -0.038 0.000 1.114 513 Y CB 1.359 39.810 38.460 -0.016 0.000 1.208 513 Y HN 0.047 nan 8.280 nan 0.000 0.458 514 T N -0.446 114.151 114.554 0.072 0.000 2.936 514 T HA 0.374 4.700 4.350 -0.039 0.000 0.282 514 T C 1.038 175.744 174.700 0.011 0.000 1.003 514 T CA -0.838 61.264 62.100 0.004 0.000 1.005 514 T CB 0.933 69.784 68.868 -0.029 0.000 1.097 514 T HN 0.664 nan 8.240 nan 0.000 0.532 515 L N 0.159 121.351 121.223 -0.052 0.000 2.083 515 L HA -0.088 4.229 4.340 -0.039 0.000 0.209 515 L C 2.285 179.160 176.870 0.008 0.000 1.083 515 L CA 1.425 56.220 54.840 -0.075 0.000 0.752 515 L CB -0.563 41.435 42.059 -0.102 0.000 0.899 515 L HN 0.697 nan 8.230 nan 0.000 0.433 516 D N -0.029 120.372 120.400 0.002 0.000 2.149 516 D HA -0.182 4.435 4.640 -0.039 0.000 0.198 516 D C 1.798 178.125 176.300 0.045 0.000 0.990 516 D CA 1.107 55.117 54.000 0.016 0.000 0.839 516 D CB -0.169 40.621 40.800 -0.017 0.000 0.948 516 D HN 0.314 nan 8.370 nan 0.000 0.460 517 D N -0.042 120.394 120.400 0.060 0.000 2.117 517 D HA -0.088 4.528 4.640 -0.039 0.000 0.198 517 D C 2.301 178.722 176.300 0.202 0.000 0.982 517 D CA 0.469 54.526 54.000 0.095 0.000 0.828 517 D CB -0.208 40.640 40.800 0.080 0.000 0.967 517 D HN 0.090 nan 8.370 nan 0.000 0.464 518 V N 1.277 121.346 119.914 0.258 0.000 2.407 518 V HA -0.224 3.873 4.120 -0.039 0.000 0.248 518 V C 2.455 178.740 176.094 0.319 0.000 1.055 518 V CA 1.527 64.015 62.300 0.313 0.000 1.049 518 V CB -0.432 31.463 31.823 0.119 0.000 0.662 518 V HN 0.175 nan 8.190 nan 0.000 0.455 519 K N 0.088 120.624 120.400 0.226 0.000 2.103 519 K HA -0.219 4.078 4.320 -0.039 0.000 0.204 519 K C 2.183 178.874 176.600 0.150 0.000 1.052 519 K CA 1.610 58.033 56.287 0.226 0.000 0.945 519 K CB 0.019 32.620 32.500 0.169 0.000 0.722 519 K HN 0.424 nan 8.250 nan 0.000 0.443 520 E N 1.249 121.504 120.200 0.093 0.000 2.047 520 E HA -0.170 4.157 4.350 -0.039 0.000 0.191 520 E C 1.851 178.447 176.600 -0.008 0.000 0.987 520 E CA 1.583 58.005 56.400 0.036 0.000 0.799 520 E CB 0.067 29.773 29.700 0.010 0.000 0.752 520 E HN 0.214 nan 8.360 nan 0.000 0.449 521 K N -1.414 118.951 120.400 -0.059 0.000 2.067 521 K HA -0.010 4.287 4.320 -0.039 0.000 0.203 521 K C 1.220 177.609 176.600 -0.352 0.000 1.048 521 K CA 0.981 57.102 56.287 -0.276 0.000 0.954 521 K CB -0.057 32.159 32.500 -0.474 0.000 0.737 521 K HN 0.143 nan 8.250 nan 0.000 0.444 522 F N -0.152 119.901 119.950 0.171 0.000 2.695 522 F HA 0.296 4.799 4.527 -0.040 0.000 0.303 522 F C 1.227 177.137 175.800 0.183 0.000 1.091 522 F CA 0.402 58.527 58.000 0.208 0.000 1.300 522 F CB 0.804 39.998 39.000 0.324 0.000 1.071 522 F HN 0.283 nan 8.300 nan 0.000 0.578 523 G N -0.251 108.714 108.800 0.276 0.000 2.153 523 G HA2 -0.345 3.591 3.960 -0.039 0.000 0.252 523 G HA3 -0.345 3.591 3.960 -0.039 0.000 0.252 523 G C 0.110 175.117 174.900 0.179 0.000 0.994 523 G CA -0.189 45.016 45.100 0.174 0.000 0.698 523 G HN 0.312 nan 8.290 nan 0.000 0.521 524 Y N 0.695 121.145 120.300 0.249 0.000 2.330 524 Y HA 0.439 4.967 4.550 -0.038 0.000 0.341 524 Y C 1.283 177.374 175.900 0.318 0.000 1.278 524 Y CA -0.147 58.137 58.100 0.307 0.000 1.453 524 Y CB 0.494 39.179 38.460 0.375 0.000 1.342 524 Y HN 0.151 nan 8.280 nan 0.000 0.590 525 E N 0.758 121.302 120.200 0.573 0.000 2.318 525 E HA 0.460 4.787 4.350 -0.039 0.000 0.265 525 E C -1.016 175.903 176.600 0.533 0.000 1.069 525 E CA -0.412 56.273 56.400 0.475 0.000 0.893 525 E CB 1.718 31.693 29.700 0.459 0.000 1.076 525 E HN 0.402 nan 8.360 nan 0.000 0.414 526 V N -1.540 118.512 119.914 0.230 0.000 2.925 526 V HA 0.484 4.581 4.120 -0.039 0.000 0.311 526 V C -2.712 173.099 176.094 -0.471 0.000 1.104 526 V CA -2.826 59.418 62.300 -0.094 0.000 0.954 526 V CB 1.476 33.298 31.823 -0.003 0.000 1.022 526 V HN 0.385 nan 8.190 nan 0.000 0.427 527 P HA 0.113 nan 4.420 nan 0.000 0.263 527 P C 0.238 177.390 177.300 -0.247 0.000 1.175 527 P CA 0.288 62.900 63.100 -0.812 0.000 0.761 527 P CB 0.399 31.565 31.700 -0.891 0.000 0.794 528 Q N 0.620 120.391 119.800 -0.050 0.000 2.402 528 Q HA -0.048 4.268 4.340 -0.039 0.000 0.206 528 Q C 0.339 176.352 176.000 0.022 0.000 0.919 528 Q CA 0.603 56.409 55.803 0.004 0.000 0.923 528 Q CB -0.148 28.621 28.738 0.053 0.000 1.048 528 Q HN 0.631 nan 8.270 nan 0.000 0.515 529 H N 2.150 121.209 119.070 -0.018 0.000 2.819 529 H HA 0.054 4.587 4.556 -0.040 0.000 0.303 529 H C -1.645 173.688 175.328 0.007 0.000 1.058 529 H CA -1.476 54.580 56.048 0.013 0.000 1.471 529 H CB 1.383 31.175 29.762 0.050 0.000 1.480 529 H HN -0.151 nan 8.280 nan 0.000 0.517 530 P HA -0.274 nan 4.420 nan 0.000 0.216 530 P C 0.816 178.218 177.300 0.170 0.000 1.154 530 P CA 1.389 64.473 63.100 -0.026 0.000 0.865 530 P CB -0.036 31.615 31.700 -0.081 0.000 0.789 531 Y N 0.018 120.461 120.300 0.238 0.000 2.184 531 Y HA -0.149 4.376 4.550 -0.041 0.000 0.290 531 Y C 2.178 178.204 175.900 0.211 0.000 1.129 531 Y CA 1.073 59.341 58.100 0.279 0.000 1.144 531 Y CB -0.987 37.679 38.460 0.343 0.000 0.995 531 Y HN -0.302 nan 8.280 nan 0.000 0.513 532 V N 1.073 121.070 119.914 0.139 0.000 2.287 532 V HA -0.319 3.778 4.120 -0.039 0.000 0.248 532 V C 2.575 178.582 176.094 -0.146 0.000 1.053 532 V CA 2.224 64.484 62.300 -0.066 0.000 1.027 532 V CB -0.726 31.103 31.823 0.009 0.000 0.646 532 V HN 0.260 nan 8.190 nan 0.000 0.447 533 K N 0.391 120.726 120.400 -0.109 0.000 2.020 533 K HA -0.254 4.043 4.320 -0.039 0.000 0.212 533 K C 2.220 178.757 176.600 -0.106 0.000 1.050 533 K CA 2.371 58.569 56.287 -0.148 0.000 0.929 533 K CB -0.312 32.124 32.500 -0.107 0.000 0.714 533 K HN 0.669 nan 8.250 nan 0.000 0.443 534 E N -0.096 120.060 120.200 -0.073 0.000 2.076 534 E HA -0.170 4.157 4.350 -0.039 0.000 0.190 534 E C 1.759 178.315 176.600 -0.073 0.000 0.979 534 E CA 0.941 57.319 56.400 -0.036 0.000 0.807 534 E CB -0.010 29.734 29.700 0.074 0.000 0.761 534 E HN 0.174 nan 8.360 nan 0.000 0.454 535 E N 0.090 120.150 120.200 -0.233 0.000 2.150 535 E HA -0.115 4.212 4.350 -0.039 0.000 0.193 535 E C 1.872 178.423 176.600 -0.081 0.000 0.985 535 E CA 0.810 57.063 56.400 -0.245 0.000 0.814 535 E CB -0.056 29.260 29.700 -0.640 0.000 0.752 535 E HN 0.158 nan 8.360 nan 0.000 0.466 536 V N 0.542 120.419 119.914 -0.061 0.000 2.307 536 V HA -0.218 3.879 4.120 -0.039 0.000 0.245 536 V C 2.404 178.523 176.094 0.042 0.000 1.045 536 V CA 2.142 64.467 62.300 0.041 0.000 1.024 536 V CB -0.508 31.368 31.823 0.088 0.000 0.651 536 V HN 0.383 nan 8.190 nan 0.000 0.449 537 E N 0.007 120.204 120.200 -0.006 0.000 2.085 537 E HA -0.227 4.100 4.350 -0.039 0.000 0.194 537 E C 2.193 178.793 176.600 0.000 0.000 0.994 537 E CA 1.680 58.063 56.400 -0.028 0.000 0.801 537 E CB -0.160 29.512 29.700 -0.047 0.000 0.743 537 E HN 0.602 nan 8.360 nan 0.000 0.453 538 I N 0.752 121.349 120.570 0.046 0.000 2.252 538 I HA -0.280 3.866 4.170 -0.039 0.000 0.245 538 I C 2.544 178.779 176.117 0.198 0.000 1.102 538 I CA 1.184 62.567 61.300 0.139 0.000 1.385 538 I CB -0.245 37.862 38.000 0.178 0.000 1.064 538 I HN 0.228 nan 8.210 nan 0.000 0.414 539 Q N 0.291 120.178 119.800 0.146 0.000 2.167 539 Q HA -0.129 4.187 4.340 -0.039 0.000 0.202 539 Q C 2.344 178.430 176.000 0.144 0.000 0.970 539 Q CA 1.180 57.084 55.803 0.168 0.000 0.855 539 Q CB 0.028 28.847 28.738 0.136 0.000 0.911 539 Q HN 0.552 nan 8.270 nan 0.000 0.438 540 L N 0.461 121.737 121.223 0.089 0.000 2.095 540 L HA -0.121 4.196 4.340 -0.039 0.000 0.204 540 L C 2.528 179.407 176.870 0.015 0.000 1.080 540 L CA 0.957 55.827 54.840 0.050 0.000 0.759 540 L CB -0.342 41.727 42.059 0.018 0.000 0.914 540 L HN 0.137 nan 8.230 nan 0.000 0.439 541 K N -0.148 120.229 120.400 -0.039 0.000 2.097 541 K HA -0.202 4.095 4.320 -0.039 0.000 0.206 541 K C 1.746 178.263 176.600 -0.139 0.000 1.049 541 K CA 1.663 57.853 56.287 -0.162 0.000 0.933 541 K CB -0.031 32.266 32.500 -0.340 0.000 0.717 541 K HN 0.175 nan 8.250 nan 0.000 0.442 542 Y N 0.664 121.060 120.300 0.160 0.000 2.462 542 Y HA 0.127 4.655 4.550 -0.036 0.000 0.261 542 Y C 1.815 177.869 175.900 0.257 0.000 1.146 542 Y CA 0.042 58.298 58.100 0.260 0.000 1.283 542 Y CB 0.176 38.726 38.460 0.150 0.000 1.090 542 Y HN 0.215 nan 8.280 nan 0.000 0.526 543 E N 0.936 121.293 120.200 0.262 0.000 2.108 543 E HA -0.245 4.082 4.350 -0.039 0.000 0.203 543 E C -0.781 175.888 176.600 0.114 0.000 1.022 543 E CA 1.986 58.485 56.400 0.165 0.000 0.823 543 E CB -0.598 29.157 29.700 0.092 0.000 0.744 543 E HN 0.289 nan 8.360 nan 0.000 0.456 544 P HA -0.166 nan 4.420 nan 0.000 0.215 544 P C 0.543 177.744 177.300 -0.166 0.000 1.153 544 P CA 1.480 64.486 63.100 -0.156 0.000 0.853 544 P CB -0.123 31.352 31.700 -0.375 0.000 0.788 545 Y N -1.445 118.921 120.300 0.108 0.000 2.286 545 Y HA -0.019 4.513 4.550 -0.030 0.000 0.293 545 Y C 2.327 178.281 175.900 0.090 0.000 1.124 545 Y CA 0.563 58.727 58.100 0.107 0.000 1.178 545 Y CB -1.258 37.303 38.460 0.168 0.000 1.010 545 Y HN -0.125 nan 8.280 nan 0.000 0.536 546 I N 0.015 120.752 120.570 0.279 0.000 2.226 546 I HA -0.246 3.901 4.170 -0.039 0.000 0.245 546 I C 2.492 178.678 176.117 0.116 0.000 1.100 546 I CA 1.637 63.054 61.300 0.194 0.000 1.374 546 I CB -0.194 37.929 38.000 0.206 0.000 1.057 546 I HN 0.146 nan 8.210 nan 0.000 0.413 547 E N 1.401 121.652 120.200 0.085 0.000 2.106 547 E HA -0.245 4.082 4.350 -0.039 0.000 0.192 547 E C 2.208 178.823 176.600 0.024 0.000 0.984 547 E CA 1.423 57.847 56.400 0.040 0.000 0.806 547 E CB -0.205 29.506 29.700 0.018 0.000 0.750 547 E HN 0.275 nan 8.360 nan 0.000 0.458 548 R N 0.269 120.781 120.500 0.019 0.000 2.090 548 R HA -0.102 4.215 4.340 -0.039 0.000 0.228 548 R C 2.346 178.652 176.300 0.011 0.000 1.110 548 R CA 1.577 57.680 56.100 0.005 0.000 0.973 548 R CB -0.256 30.039 30.300 -0.008 0.000 0.869 548 R HN 0.291 nan 8.270 nan 0.000 0.440 549 E N 0.493 120.712 120.200 0.032 0.000 2.077 549 E HA -0.243 4.083 4.350 -0.039 0.000 0.193 549 E C 2.131 178.700 176.600 -0.052 0.000 0.989 549 E CA 0.980 57.370 56.400 -0.017 0.000 0.800 549 E CB -0.081 29.629 29.700 0.017 0.000 0.746 549 E HN 0.242 nan 8.360 nan 0.000 0.452 550 R N 0.633 121.147 120.500 0.023 0.000 2.092 550 R HA -0.174 4.143 4.340 -0.039 0.000 0.231 550 R C 2.274 178.592 176.300 0.029 0.000 1.119 550 R CA 1.731 57.869 56.100 0.064 0.000 0.970 550 R CB -0.104 30.232 30.300 0.060 0.000 0.864 550 R HN -0.042 nan 8.270 nan 0.000 0.440 551 K N 1.007 121.412 120.400 0.009 0.000 2.026 551 K HA -0.077 4.219 4.320 -0.039 0.000 0.208 551 K C 2.031 178.626 176.600 -0.008 0.000 1.048 551 K CA 1.492 57.781 56.287 0.002 0.000 0.929 551 K CB -0.408 32.090 32.500 -0.003 0.000 0.713 551 K HN 0.250 nan 8.250 nan 0.000 0.439 552 L N 0.610 121.817 121.223 -0.026 0.000 2.131 552 L HA -0.098 4.218 4.340 -0.039 0.000 0.210 552 L C 1.104 177.944 176.870 -0.049 0.000 1.092 552 L CA 0.975 55.792 54.840 -0.039 0.000 0.759 552 L CB -0.475 41.553 42.059 -0.052 0.000 0.903 552 L HN 0.219 nan 8.230 nan 0.000 0.435 553 N N -0.173 118.485 118.700 -0.070 0.000 2.268 553 N HA -0.001 4.715 4.740 -0.039 0.000 0.204 553 N C 1.179 176.717 175.510 0.046 0.000 1.124 553 N CA 0.098 53.116 53.050 -0.053 0.000 0.838 553 N CB 0.366 38.725 38.487 -0.214 0.000 0.994 553 N HN 0.399 nan 8.380 nan 0.000 0.489 554 E N 0.967 121.189 120.200 0.036 0.000 2.147 554 E HA -0.181 4.146 4.350 -0.039 0.000 0.199 554 E C 1.170 177.799 176.600 0.047 0.000 1.005 554 E CA 1.048 57.476 56.400 0.047 0.000 0.810 554 E CB 0.196 29.912 29.700 0.026 0.000 0.736 554 E HN 0.170 nan 8.360 nan 0.000 0.460 555 K N 0.402 120.823 120.400 0.035 0.000 2.217 555 K HA -0.036 4.260 4.320 -0.039 0.000 0.202 555 K C 2.140 178.768 176.600 0.047 0.000 1.051 555 K CA 0.585 56.892 56.287 0.033 0.000 0.952 555 K CB -0.205 32.308 32.500 0.021 0.000 0.736 555 K HN 0.227 nan 8.250 nan 0.000 0.453 556 L N 0.707 121.968 121.223 0.063 0.000 2.109 556 L HA -0.119 4.197 4.340 -0.039 0.000 0.207 556 L C 2.441 179.376 176.870 0.108 0.000 1.086 556 L CA 0.931 55.825 54.840 0.089 0.000 0.760 556 L CB -0.367 41.763 42.059 0.118 0.000 0.910 556 L HN 0.065 nan 8.230 nan 0.000 0.437 557 K N 1.134 121.606 120.400 0.120 0.000 2.057 557 K HA -0.214 4.082 4.320 -0.039 0.000 0.207 557 K C 2.080 178.714 176.600 0.056 0.000 1.049 557 K CA 1.568 57.909 56.287 0.090 0.000 0.931 557 K CB -0.135 32.417 32.500 0.087 0.000 0.714 557 K HN 0.051 nan 8.250 nan 0.000 0.440 558 K N 0.251 120.681 120.400 0.050 0.000 2.009 558 K HA -0.125 4.171 4.320 -0.039 0.000 0.210 558 K C 2.041 178.666 176.600 0.041 0.000 1.049 558 K CA 1.697 58.007 56.287 0.038 0.000 0.929 558 K CB -0.231 32.288 32.500 0.033 0.000 0.714 558 K HN 0.168 nan 8.250 nan 0.000 0.440 559 L N 0.685 121.935 121.223 0.046 0.000 2.012 559 L HA -0.187 4.130 4.340 -0.039 0.000 0.210 559 L C 2.563 179.465 176.870 0.054 0.000 1.073 559 L CA 1.404 56.272 54.840 0.047 0.000 0.748 559 L CB -0.481 41.605 42.059 0.045 0.000 0.891 559 L HN 0.278 nan 8.230 nan 0.000 0.431 560 E N 0.317 120.554 120.200 0.062 0.000 2.153 560 E HA -0.209 4.118 4.350 -0.039 0.000 0.194 560 E C 1.428 178.072 176.600 0.073 0.000 0.988 560 E CA 1.115 57.559 56.400 0.073 0.000 0.811 560 E CB -0.043 29.701 29.700 0.072 0.000 0.746 560 E HN 0.357 nan 8.360 nan 0.000 0.466 561 D N -0.654 119.778 120.400 0.054 0.000 2.340 561 D HA 0.005 4.622 4.640 -0.039 0.000 0.220 561 D C -0.305 176.023 176.300 0.046 0.000 1.039 561 D CA 0.419 54.447 54.000 0.047 0.000 0.866 561 D CB 0.241 41.060 40.800 0.031 0.000 0.913 561 D HN 0.007 nan 8.370 nan 0.000 0.523 562 T N 1.846 116.429 114.554 0.048 0.000 2.811 562 T HA 0.193 4.520 4.350 -0.039 0.000 0.309 562 T C 0.503 175.232 174.700 0.048 0.000 1.005 562 T CA -0.565 61.561 62.100 0.042 0.000 0.955 562 T CB 1.133 70.025 68.868 0.040 0.000 0.970 562 T HN -0.117 nan 8.240 nan 0.000 0.496 563 K N 2.763 123.190 120.400 0.045 0.000 2.258 563 K HA 0.423 4.719 4.320 -0.039 0.000 0.264 563 K C -0.180 176.442 176.600 0.036 0.000 1.007 563 K CA -0.287 56.026 56.287 0.045 0.000 0.941 563 K CB 0.944 33.470 32.500 0.043 0.000 0.966 563 K HN 0.505 nan 8.250 nan 0.000 0.480 564 I N 3.438 124.030 120.570 0.036 0.000 2.406 564 I HA 0.219 4.366 4.170 -0.039 0.000 0.290 564 I C -2.197 173.931 176.117 0.018 0.000 0.999 564 I CA -2.657 58.664 61.300 0.034 0.000 1.124 564 I CB 1.797 39.839 38.000 0.069 0.000 1.289 564 I HN 0.294 nan 8.210 nan 0.000 0.441 565 P HA 0.040 nan 4.420 nan 0.000 0.265 565 P C -1.919 175.381 177.300 0.000 0.000 1.193 565 P CA -0.825 62.274 63.100 -0.003 0.000 0.765 565 P CB 0.115 31.812 31.700 -0.005 0.000 0.823 566 P HA -0.131 nan 4.420 nan 0.000 0.226 566 P C 0.137 177.449 177.300 0.020 0.000 1.153 566 P CA 1.270 64.366 63.100 -0.006 0.000 0.777 566 P CB 0.052 31.723 31.700 -0.047 0.000 0.794 567 D N -1.270 119.137 120.400 0.012 0.000 2.427 567 D HA 0.109 4.725 4.640 -0.039 0.000 0.224 567 D C 0.437 176.741 176.300 0.007 0.000 1.157 567 D CA -0.774 53.237 54.000 0.018 0.000 0.828 567 D CB -0.757 40.051 40.800 0.014 0.000 0.974 567 D HN 0.029 nan 8.370 nan 0.000 0.498 568 I N 1.431 121.988 120.570 -0.022 0.000 2.556 568 I HA 0.143 4.290 4.170 -0.039 0.000 0.284 568 I C -0.411 175.628 176.117 -0.130 0.000 1.114 568 I CA -0.436 60.798 61.300 -0.111 0.000 1.418 568 I CB 0.699 38.529 38.000 -0.283 0.000 1.394 568 I HN -0.067 nan 8.210 nan 0.000 0.552 569 D N 6.612 126.945 120.400 -0.112 0.000 2.456 569 D HA 0.068 4.685 4.640 -0.039 0.000 0.219 569 D C 0.446 176.655 176.300 -0.151 0.000 1.126 569 D CA -0.063 53.903 54.000 -0.058 0.000 0.890 569 D CB 0.163 40.954 40.800 -0.015 0.000 1.025 569 D HN 0.511 nan 8.370 nan 0.000 0.511 570 Y N 1.333 121.585 120.300 -0.080 0.000 2.556 570 Y HA -0.118 4.408 4.550 -0.039 0.000 0.290 570 Y C 1.799 177.619 175.900 -0.134 0.000 1.149 570 Y CA 0.711 58.737 58.100 -0.124 0.000 1.329 570 Y CB 0.199 38.620 38.460 -0.065 0.000 0.975 570 Y HN 0.403 nan 8.280 nan 0.000 0.561 571 D N -0.273 120.142 120.400 0.025 0.000 2.277 571 D HA -0.067 4.550 4.640 -0.039 0.000 0.208 571 D C 1.316 177.582 176.300 -0.056 0.000 0.962 571 D CA 0.877 54.874 54.000 -0.005 0.000 0.865 571 D CB 0.017 40.824 40.800 0.010 0.000 0.939 571 D HN 0.360 nan 8.370 nan 0.000 0.510 572 K N 0.218 120.549 120.400 -0.114 0.000 2.444 572 K HA 0.196 4.492 4.320 -0.039 0.000 0.193 572 K C 0.496 176.949 176.600 -0.247 0.000 1.024 572 K CA 0.011 56.229 56.287 -0.115 0.000 1.077 572 K CB 0.754 33.229 32.500 -0.042 0.000 0.833 572 K HN 0.080 nan 8.250 nan 0.000 0.517 573 I N 3.038 123.378 120.570 -0.384 0.000 2.337 573 I HA 0.137 4.283 4.170 -0.039 0.000 0.291 573 I C -2.280 173.750 176.117 -0.146 0.000 1.046 573 I CA -2.358 58.660 61.300 -0.471 0.000 1.324 573 I CB 0.711 38.392 38.000 -0.532 0.000 1.409 573 I HN -0.222 nan 8.210 nan 0.000 0.494 574 P HA 0.144 nan 4.420 nan 0.000 0.271 574 P C 0.658 177.966 177.300 0.014 0.000 1.218 574 P CA 0.199 63.306 63.100 0.011 0.000 0.780 574 P CB 0.803 32.535 31.700 0.053 0.000 0.901 575 G N 1.025 109.833 108.800 0.013 0.000 2.160 575 G HA2 -0.221 3.716 3.960 -0.039 0.000 0.251 575 G HA3 -0.221 3.716 3.960 -0.039 0.000 0.251 575 G C -0.447 174.461 174.900 0.013 0.000 1.008 575 G CA -0.301 44.808 45.100 0.016 0.000 0.724 575 G HN 0.512 nan 8.290 nan 0.000 0.514 576 L N 1.939 123.165 121.223 0.005 0.000 2.343 576 L HA 0.680 4.997 4.340 -0.039 0.000 0.278 576 L C 1.136 178.009 176.870 0.006 0.000 0.996 576 L CA 0.071 54.917 54.840 0.010 0.000 0.831 576 L CB 1.251 43.318 42.059 0.013 0.000 1.232 576 L HN 0.501 nan 8.230 nan 0.000 0.413 577 T N 0.576 115.133 114.554 0.006 0.000 2.716 577 T HA 0.002 4.328 4.350 -0.039 0.000 0.335 577 T C 1.118 175.817 174.700 -0.001 0.000 1.081 577 T CA 0.406 62.507 62.100 0.002 0.000 1.073 577 T CB 0.472 69.340 68.868 -0.000 0.000 0.993 577 T HN 0.739 nan 8.240 nan 0.000 0.547 578 K N 0.340 120.739 120.400 -0.003 0.000 2.103 578 K HA -0.069 4.227 4.320 -0.039 0.000 0.204 578 K C 2.203 178.797 176.600 -0.010 0.000 1.052 578 K CA 1.277 57.561 56.287 -0.005 0.000 0.945 578 K CB -0.099 32.398 32.500 -0.005 0.000 0.722 578 K HN 0.804 nan 8.250 nan 0.000 0.443 579 E N -0.068 120.126 120.200 -0.009 0.000 2.268 579 E HA -0.128 4.198 4.350 -0.039 0.000 0.195 579 E C 1.710 178.301 176.600 -0.015 0.000 0.995 579 E CA 0.798 57.191 56.400 -0.010 0.000 0.836 579 E CB 0.070 29.766 29.700 -0.007 0.000 0.763 579 E HN 0.375 nan 8.360 nan 0.000 0.491 580 A N 1.437 124.247 122.820 -0.017 0.000 1.878 580 A HA -0.042 4.255 4.320 -0.039 0.000 0.213 580 A C 2.034 179.584 177.584 -0.055 0.000 1.192 580 A CA 0.521 52.541 52.037 -0.028 0.000 0.619 580 A CB -0.111 18.880 19.000 -0.014 0.000 0.837 580 A HN 0.007 nan 8.150 nan 0.000 0.446 581 R N -0.411 120.067 120.500 -0.036 0.000 2.127 581 R HA -0.175 4.142 4.340 -0.039 0.000 0.238 581 R C 2.031 178.273 176.300 -0.097 0.000 1.134 581 R CA 1.583 57.652 56.100 -0.050 0.000 0.975 581 R CB -0.237 30.066 30.300 0.005 0.000 0.865 581 R HN 0.505 nan 8.270 nan 0.000 0.447 582 E N 0.871 121.036 120.200 -0.059 0.000 2.051 582 E HA -0.148 4.179 4.350 -0.039 0.000 0.192 582 E C 1.715 178.280 176.600 -0.058 0.000 0.991 582 E CA 1.535 57.903 56.400 -0.053 0.000 0.799 582 E CB 0.115 29.797 29.700 -0.031 0.000 0.748 582 E HN 0.211 nan 8.360 nan 0.000 0.449 583 K N -0.322 120.060 120.400 -0.031 0.000 2.062 583 K HA 0.014 4.310 4.320 -0.039 0.000 0.205 583 K C 2.089 178.701 176.600 0.021 0.000 1.051 583 K CA 0.811 57.136 56.287 0.063 0.000 0.941 583 K CB -0.101 32.448 32.500 0.082 0.000 0.719 583 K HN 0.126 nan 8.250 nan 0.000 0.440 584 L N 0.816 121.915 121.223 -0.206 0.000 2.456 584 L HA -0.111 4.205 4.340 -0.039 0.000 0.224 584 L C 2.156 178.608 176.870 -0.697 0.000 1.148 584 L CA 0.643 55.161 54.840 -0.536 0.000 0.825 584 L CB -0.075 41.439 42.059 -0.908 0.000 0.937 584 L HN 0.027 nan 8.230 nan 0.000 0.450 585 K N 0.283 120.457 120.400 -0.375 0.000 2.137 585 K HA -0.037 4.260 4.320 -0.039 0.000 0.202 585 K C 1.973 178.502 176.600 -0.118 0.000 1.052 585 K CA 1.155 57.318 56.287 -0.207 0.000 0.961 585 K CB 0.192 32.629 32.500 -0.104 0.000 0.741 585 K HN 0.089 nan 8.250 nan 0.000 0.452 586 K N -1.256 119.072 120.400 -0.121 0.000 2.128 586 K HA 0.059 4.356 4.320 -0.039 0.000 0.202 586 K C 1.882 178.349 176.600 -0.221 0.000 1.050 586 K CA 0.901 57.079 56.287 -0.181 0.000 0.966 586 K CB -0.061 32.291 32.500 -0.246 0.000 0.759 586 K HN 0.022 nan 8.250 nan 0.000 0.454 587 F N 1.786 121.654 119.950 -0.138 0.000 2.325 587 F HA -0.006 4.498 4.527 -0.039 0.000 0.299 587 F C 0.235 175.995 175.800 -0.066 0.000 1.090 587 F CA 0.694 58.627 58.000 -0.112 0.000 1.392 587 F CB -0.113 38.829 39.000 -0.096 0.000 1.053 587 F HN -0.136 nan 8.300 nan 0.000 0.521 588 K N 0.007 120.481 120.400 0.124 0.000 3.730 588 K HA -0.196 4.101 4.320 -0.039 0.000 0.276 588 K C -2.570 174.183 176.600 0.256 0.000 0.904 588 K CA -0.290 56.120 56.287 0.204 0.000 0.741 588 K CB -1.743 30.932 32.500 0.293 0.000 1.542 588 K HN 0.158 nan 8.250 nan 0.000 0.446 589 P HA -0.057 nan 4.420 nan 0.000 0.267 589 P C 1.093 178.458 177.300 0.109 0.000 1.200 589 P CA 0.049 63.230 63.100 0.134 0.000 0.772 589 P CB 0.416 32.173 31.700 0.095 0.000 0.855 590 I N -0.861 119.716 120.570 0.012 0.000 3.427 590 I HA 0.145 4.291 4.170 -0.039 0.000 0.288 590 I C 0.368 176.473 176.117 -0.021 0.000 1.249 590 I CA 0.275 61.544 61.300 -0.053 0.000 1.421 590 I CB -0.230 37.636 38.000 -0.223 0.000 1.086 590 I HN 0.283 nan 8.210 nan 0.000 0.448 591 T N -2.823 111.731 114.554 0.000 0.000 2.864 591 T HA 0.433 4.760 4.350 -0.039 0.000 0.299 591 T C 0.551 175.280 174.700 0.049 0.000 1.166 591 T CA -0.518 61.603 62.100 0.035 0.000 1.007 591 T CB 2.178 71.076 68.868 0.050 0.000 1.219 591 T HN -0.195 nan 8.240 nan 0.000 0.506 592 V N 1.441 121.388 119.914 0.056 0.000 2.515 592 V HA 0.070 4.167 4.120 -0.039 0.000 0.250 592 V C 2.802 178.921 176.094 0.042 0.000 1.058 592 V CA 2.308 64.642 62.300 0.056 0.000 1.064 592 V CB -1.300 30.557 31.823 0.055 0.000 0.675 592 V HN 1.096 nan 8.190 nan 0.000 0.461 593 G N -1.185 107.641 108.800 0.044 0.000 2.418 593 G HA2 -0.301 3.636 3.960 -0.039 0.000 0.217 593 G HA3 -0.301 3.636 3.960 -0.039 0.000 0.217 593 G C 1.534 176.449 174.900 0.025 0.000 1.158 593 G CA 0.871 45.997 45.100 0.042 0.000 0.771 593 G HN 0.498 nan 8.290 nan 0.000 0.545 594 Q N 0.036 119.847 119.800 0.018 0.000 2.083 594 Q HA 0.030 4.346 4.340 -0.039 0.000 0.198 594 Q C 2.874 178.850 176.000 -0.040 0.000 0.969 594 Q CA 1.192 56.989 55.803 -0.009 0.000 0.838 594 Q CB -0.253 28.473 28.738 -0.019 0.000 0.900 594 Q HN 0.403 nan 8.270 nan 0.000 0.436 595 A N 0.775 123.586 122.820 -0.015 0.000 1.940 595 A HA -0.206 4.091 4.320 -0.039 0.000 0.219 595 A C 2.156 179.702 177.584 -0.062 0.000 1.176 595 A CA 2.004 54.022 52.037 -0.031 0.000 0.631 595 A CB -0.748 18.275 19.000 0.039 0.000 0.814 595 A HN 0.575 nan 8.150 nan 0.000 0.446 596 S N -0.707 114.973 115.700 -0.033 0.000 2.515 596 S HA -0.047 4.400 4.470 -0.039 0.000 0.231 596 S C 1.723 176.287 174.600 -0.060 0.000 0.987 596 S CA 0.811 58.990 58.200 -0.035 0.000 0.936 596 S CB -0.327 62.870 63.200 -0.006 0.000 0.766 596 S HN 0.627 nan 8.310 nan 0.000 0.528 597 R N 0.299 120.752 120.500 -0.079 0.000 2.276 597 R HA 0.354 4.671 4.340 -0.039 0.000 0.196 597 R C 0.111 176.310 176.300 -0.168 0.000 0.961 597 R CA 0.047 56.093 56.100 -0.090 0.000 1.024 597 R CB -0.199 30.064 30.300 -0.062 0.000 0.940 597 R HN 0.453 nan 8.270 nan 0.000 0.480 598 I N 2.759 123.169 120.570 -0.267 0.000 2.662 598 I HA -0.110 4.037 4.170 -0.039 0.000 0.285 598 I C 0.231 176.181 176.117 -0.278 0.000 1.161 598 I CA 0.077 61.094 61.300 -0.470 0.000 1.415 598 I CB 0.093 37.721 38.000 -0.619 0.000 1.385 598 I HN -0.002 nan 8.210 nan 0.000 0.552 599 D N 5.851 126.114 120.400 -0.228 0.000 2.389 599 D HA 0.284 4.901 4.640 -0.039 0.000 0.263 599 D C 0.900 177.152 176.300 -0.079 0.000 1.255 599 D CA 1.281 55.219 54.000 -0.104 0.000 0.914 599 D CB 0.393 41.166 40.800 -0.046 0.000 1.116 599 D HN 0.795 nan 8.370 nan 0.000 0.502 600 G N 3.845 112.608 108.800 -0.061 0.000 2.380 600 G HA2 -0.177 3.759 3.960 -0.039 0.000 0.197 600 G HA3 -0.177 3.759 3.960 -0.039 0.000 0.197 600 G C 0.231 175.105 174.900 -0.043 0.000 1.001 600 G CA -0.255 44.822 45.100 -0.039 0.000 0.668 600 G HN 0.498 nan 8.290 nan 0.000 0.483 601 I N 3.158 123.689 120.570 -0.066 0.000 2.529 601 I HA 0.365 4.512 4.170 -0.039 0.000 0.284 601 I C 1.302 177.400 176.117 -0.032 0.000 1.082 601 I CA 0.522 61.791 61.300 -0.052 0.000 1.406 601 I CB 0.702 38.660 38.000 -0.071 0.000 1.405 601 I HN 0.379 nan 8.210 nan 0.000 0.548 602 T N 3.239 117.782 114.554 -0.018 0.000 2.929 602 T HA 0.381 4.708 4.350 -0.039 0.000 0.284 602 T C -1.902 172.796 174.700 -0.002 0.000 1.014 602 T CA -1.862 60.233 62.100 -0.009 0.000 1.051 602 T CB 1.693 70.559 68.868 -0.004 0.000 1.028 602 T HN 0.280 nan 8.240 nan 0.000 0.485 603 P HA -0.080 nan 4.420 nan 0.000 0.218 603 P C 1.520 178.827 177.300 0.011 0.000 1.146 603 P CA 1.317 64.420 63.100 0.006 0.000 0.813 603 P CB -0.171 31.532 31.700 0.005 0.000 0.778 604 A N 0.019 122.845 122.820 0.011 0.000 1.855 604 A HA -0.076 4.221 4.320 -0.039 0.000 0.215 604 A C 2.334 179.930 177.584 0.021 0.000 1.191 604 A CA 1.956 54.002 52.037 0.015 0.000 0.613 604 A CB -1.594 17.413 19.000 0.012 0.000 0.829 604 A HN 0.183 nan 8.150 nan 0.000 0.442 605 A N -0.204 122.627 122.820 0.018 0.000 1.892 605 A HA -0.165 4.132 4.320 -0.039 0.000 0.218 605 A C 1.998 179.606 177.584 0.040 0.000 1.188 605 A CA 1.949 54.002 52.037 0.026 0.000 0.631 605 A CB -0.677 18.333 19.000 0.017 0.000 0.822 605 A HN 0.414 nan 8.150 nan 0.000 0.447 606 I N 0.024 120.613 120.570 0.032 0.000 2.208 606 I HA -0.217 3.929 4.170 -0.039 0.000 0.245 606 I C 2.616 178.761 176.117 0.046 0.000 1.097 606 I CA 2.124 63.448 61.300 0.040 0.000 1.363 606 I CB -0.782 37.234 38.000 0.027 0.000 1.051 606 I HN 0.308 nan 8.210 nan 0.000 0.413 607 T N 0.283 114.860 114.554 0.038 0.000 2.674 607 T HA -0.176 4.150 4.350 -0.039 0.000 0.265 607 T C 2.041 176.772 174.700 0.052 0.000 1.039 607 T CA 1.547 63.671 62.100 0.039 0.000 1.150 607 T CB -0.581 68.305 68.868 0.030 0.000 0.864 607 T HN 0.451 nan 8.240 nan 0.000 0.427 608 A N 1.357 124.208 122.820 0.052 0.000 1.917 608 A HA -0.097 4.200 4.320 -0.039 0.000 0.219 608 A C 2.260 179.902 177.584 0.095 0.000 1.182 608 A CA 1.630 53.704 52.037 0.063 0.000 0.633 608 A CB -0.909 18.118 19.000 0.045 0.000 0.819 608 A HN 0.412 nan 8.150 nan 0.000 0.448 609 L N -0.384 120.893 121.223 0.090 0.000 2.017 609 L HA -0.091 4.226 4.340 -0.039 0.000 0.208 609 L C 2.320 179.268 176.870 0.130 0.000 1.073 609 L CA 1.710 56.620 54.840 0.118 0.000 0.745 609 L CB -0.537 41.590 42.059 0.114 0.000 0.894 609 L HN 0.410 nan 8.230 nan 0.000 0.432 610 L N -1.682 119.594 121.223 0.089 0.000 2.046 610 L HA -0.215 4.101 4.340 -0.039 0.000 0.208 610 L C 2.434 179.341 176.870 0.062 0.000 1.077 610 L CA 1.105 55.984 54.840 0.066 0.000 0.747 610 L CB -0.591 41.497 42.059 0.048 0.000 0.896 610 L HN 0.132 nan 8.230 nan 0.000 0.432 611 V N -0.987 118.970 119.914 0.072 0.000 2.295 611 V HA -0.349 3.748 4.120 -0.039 0.000 0.246 611 V C 2.214 178.350 176.094 0.070 0.000 1.049 611 V CA 1.963 64.299 62.300 0.061 0.000 1.024 611 V CB -0.709 31.155 31.823 0.067 0.000 0.648 611 V HN 0.409 nan 8.190 nan 0.000 0.447 612 Y N 0.431 120.727 120.300 -0.007 0.000 2.224 612 Y HA -0.166 4.361 4.550 -0.039 0.000 0.289 612 Y C 2.059 177.944 175.900 -0.026 0.000 1.146 612 Y CA 1.487 59.575 58.100 -0.019 0.000 1.182 612 Y CB -0.180 38.263 38.460 -0.029 0.000 0.983 612 Y HN 0.171 nan 8.280 nan 0.000 0.524 613 L N -0.605 120.610 121.223 -0.013 0.000 2.610 613 L HA 0.085 4.402 4.340 -0.039 0.000 0.232 613 L C 1.799 178.608 176.870 -0.101 0.000 1.149 613 L CA 0.864 55.657 54.840 -0.079 0.000 0.872 613 L CB -0.703 41.364 42.059 0.013 0.000 0.992 613 L HN 0.541 nan 8.230 nan 0.000 0.447 614 G N -0.127 108.616 108.800 -0.094 0.000 2.175 614 G HA2 -0.278 3.659 3.960 -0.039 0.000 0.244 614 G HA3 -0.278 3.659 3.960 -0.039 0.000 0.244 614 G C 0.306 175.187 174.900 -0.033 0.000 0.982 614 G CA 0.139 45.195 45.100 -0.073 0.000 0.641 614 G HN 0.308 nan 8.290 nan 0.000 0.527 615 K N 0.000 120.392 120.400 -0.014 0.000 2.780 615 K HA 0.000 4.297 4.320 -0.039 0.000 0.191 615 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 615 K CB 0.000 32.505 32.500 0.009 0.000 1.064 615 K HN 0.000 nan 8.250 nan 0.000 0.543