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 2wvh_1_E DATA FIRST_RESID 2 DATA SEQUENCE SYTVGTYLAE RLVQIGLKHH FAVAGDYNLV LLDNLLLNKN MEQVYCCNEL DATA SEQUENCE NCGFSAEGYA RAKGAAAAVV TYSVGALSAF DAIGGAYAEN LPVILISGAP DATA SEQUENCE NNNDHAAGHV LHHALGKTDY HYQLEMAKNI TAAAEAIYTP EEAPAKIDHV DATA SEQUENCE IKTALREKKP VYLEIACNIA SMPCAAPGPA SALFNDEASD EASLNAAVEE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FADALGGAVA TMAAAKSFFP DATA SEQUENCE EENPHYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGA LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IEVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAGKGLK AKTGGELAEA IKVALANTDG PTLIECFIGR EDCTEELVKW DATA SEQUENCE GKRVAAANSR KPVNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.512 174.600 -0.146 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 2 S CB 0.000 63.216 63.200 0.026 0.000 0.593 3 Y N 1.141 121.469 120.300 0.046 0.000 2.457 3 Y HA 0.738 5.298 4.550 0.017 0.000 0.333 3 Y C 1.184 177.121 175.900 0.061 0.000 1.119 3 Y CA 0.088 58.228 58.100 0.066 0.000 1.143 3 Y CB 2.164 40.698 38.460 0.124 0.000 1.230 3 Y HN 1.019 nan 8.280 nan 0.000 0.469 4 T N -2.783 111.896 114.554 0.209 0.000 2.949 4 T HA 0.360 4.720 4.350 0.017 0.000 0.287 4 T C 0.839 175.636 174.700 0.162 0.000 1.034 4 T CA -0.749 61.432 62.100 0.135 0.000 1.018 4 T CB 1.028 69.940 68.868 0.073 0.000 1.135 4 T HN 0.343 nan 8.240 nan 0.000 0.532 5 V N 1.546 121.508 119.914 0.080 0.000 2.282 5 V HA -0.103 4.027 4.120 0.017 0.000 0.249 5 V C 2.876 179.023 176.094 0.089 0.000 1.057 5 V CA 2.660 64.986 62.300 0.045 0.000 1.032 5 V CB -1.515 30.305 31.823 -0.005 0.000 0.645 5 V HN 1.110 nan 8.190 nan 0.000 0.447 6 G N -0.113 108.731 108.800 0.074 0.000 2.402 6 G HA2 -0.265 3.705 3.960 0.017 0.000 0.216 6 G HA3 -0.265 3.705 3.960 0.017 0.000 0.216 6 G C 1.756 176.710 174.900 0.090 0.000 1.162 6 G CA 1.595 46.731 45.100 0.060 0.000 0.777 6 G HN 0.591 nan 8.290 nan 0.000 0.539 7 T N -2.674 111.962 114.554 0.137 0.000 2.985 7 T HA -0.065 4.295 4.350 0.017 0.000 0.266 7 T C 2.075 176.966 174.700 0.318 0.000 1.076 7 T CA 1.072 63.278 62.100 0.176 0.000 1.135 7 T CB -0.361 68.569 68.868 0.104 0.000 0.890 7 T HN 0.257 nan 8.240 nan 0.000 0.480 8 Y N 1.812 122.236 120.300 0.207 0.000 2.114 8 Y HA -0.017 4.543 4.550 0.017 0.000 0.284 8 Y C 2.207 178.098 175.900 -0.015 0.000 1.143 8 Y CA 1.389 59.515 58.100 0.044 0.000 1.135 8 Y CB -0.647 37.800 38.460 -0.022 0.000 0.980 8 Y HN 0.222 nan 8.280 nan 0.000 0.499 9 L N 0.655 122.018 121.223 0.233 0.000 2.012 9 L HA -0.156 4.194 4.340 0.017 0.000 0.210 9 L C 2.421 179.283 176.870 -0.014 0.000 1.073 9 L CA 2.270 57.164 54.840 0.091 0.000 0.748 9 L CB -1.425 40.656 42.059 0.037 0.000 0.891 9 L HN 0.271 nan 8.230 nan 0.000 0.431 10 A N -0.731 122.083 122.820 -0.011 0.000 1.883 10 A HA -0.276 4.054 4.320 0.017 0.000 0.217 10 A C 2.266 179.830 177.584 -0.032 0.000 1.186 10 A CA 1.863 53.873 52.037 -0.045 0.000 0.624 10 A CB -0.819 18.171 19.000 -0.015 0.000 0.822 10 A HN 0.579 nan 8.150 nan 0.000 0.444 11 E N -0.126 120.063 120.200 -0.019 0.000 2.051 11 E HA -0.182 4.178 4.350 0.017 0.000 0.192 11 E C 2.180 178.708 176.600 -0.120 0.000 0.991 11 E CA 1.316 57.685 56.400 -0.053 0.000 0.799 11 E CB -0.183 29.475 29.700 -0.071 0.000 0.748 11 E HN 0.375 nan 8.360 nan 0.000 0.449 12 R N 0.148 120.537 120.500 -0.185 0.000 2.091 12 R HA -0.084 4.266 4.340 0.017 0.000 0.238 12 R C 2.540 178.791 176.300 -0.082 0.000 1.136 12 R CA 1.200 57.206 56.100 -0.158 0.000 0.959 12 R CB -1.037 29.175 30.300 -0.148 0.000 0.856 12 R HN 0.345 nan 8.270 nan 0.000 0.437 13 L N 0.119 121.305 121.223 -0.062 0.000 2.046 13 L HA -0.151 4.199 4.340 0.017 0.000 0.208 13 L C 2.479 179.350 176.870 0.001 0.000 1.077 13 L CA 0.994 55.815 54.840 -0.032 0.000 0.747 13 L CB -0.570 41.458 42.059 -0.051 0.000 0.896 13 L HN -0.052 nan 8.230 nan 0.000 0.432 14 V N -0.422 119.487 119.914 -0.009 0.000 2.343 14 V HA -0.298 3.832 4.120 0.017 0.000 0.247 14 V C 2.453 178.562 176.094 0.025 0.000 1.051 14 V CA 1.649 63.953 62.300 0.007 0.000 1.036 14 V CB -0.496 31.325 31.823 -0.004 0.000 0.654 14 V HN 0.502 nan 8.190 nan 0.000 0.451 15 Q N -0.212 119.595 119.800 0.012 0.000 2.170 15 Q HA -0.139 4.211 4.340 0.017 0.000 0.203 15 Q C 2.095 178.188 176.000 0.155 0.000 0.976 15 Q CA 1.893 57.725 55.803 0.049 0.000 0.858 15 Q CB -0.245 28.494 28.738 0.003 0.000 0.907 15 Q HN 0.869 nan 8.270 nan 0.000 0.433 16 I N -4.178 116.464 120.570 0.121 0.000 3.564 16 I HA 0.275 4.455 4.170 0.017 0.000 0.294 16 I C 0.931 177.201 176.117 0.255 0.000 1.289 16 I CA 0.801 62.243 61.300 0.237 0.000 1.325 16 I CB 0.041 38.044 38.000 0.005 0.000 1.039 16 I HN 0.189 nan 8.210 nan 0.000 0.474 17 G N 1.354 110.245 108.800 0.152 0.000 2.163 17 G HA2 -0.172 3.798 3.960 0.017 0.000 0.213 17 G HA3 -0.172 3.798 3.960 0.017 0.000 0.213 17 G C -0.235 174.737 174.900 0.121 0.000 0.991 17 G CA -0.348 44.818 45.100 0.110 0.000 0.653 17 G HN 0.224 nan 8.290 nan 0.000 0.518 18 L N 0.760 122.065 121.223 0.137 0.000 2.410 18 L HA 0.458 4.808 4.340 0.017 0.000 0.273 18 L C 1.429 178.367 176.870 0.113 0.000 1.152 18 L CA 0.346 55.301 54.840 0.192 0.000 0.855 18 L CB 1.058 43.203 42.059 0.143 0.000 1.129 18 L HN 0.002 nan 8.230 nan 0.000 0.463 19 K N 2.023 122.523 120.400 0.168 0.000 2.355 19 K HA 0.242 4.572 4.320 0.017 0.000 0.198 19 K C -0.334 175.969 176.600 -0.495 0.000 1.039 19 K CA 0.119 56.345 56.287 -0.102 0.000 1.075 19 K CB 0.328 32.790 32.500 -0.064 0.000 0.870 19 K HN 0.608 nan 8.250 nan 0.000 0.540 20 H N -0.464 118.520 119.070 -0.142 0.000 3.012 20 H HA 0.344 4.910 4.556 0.016 0.000 0.367 20 H C -0.428 174.566 175.328 -0.557 0.000 1.211 20 H CA -0.953 54.801 56.048 -0.489 0.000 1.139 20 H CB 1.346 30.653 29.762 -0.758 0.000 1.838 20 H HN 0.047 nan 8.280 nan 0.000 0.550 21 H N 0.322 119.101 119.070 -0.485 0.000 2.821 21 H HA 0.471 5.037 4.556 0.017 0.000 0.373 21 H C -1.545 173.454 175.328 -0.548 0.000 1.165 21 H CA -0.924 54.883 56.048 -0.402 0.000 1.154 21 H CB 1.273 30.932 29.762 -0.171 0.000 1.765 21 H HN 0.349 nan 8.280 nan 0.000 0.549 22 F N 0.753 120.651 119.950 -0.087 0.000 2.422 22 F HA 0.683 5.220 4.527 0.017 0.000 0.333 22 F C 0.310 176.125 175.800 0.024 0.000 1.095 22 F CA -0.375 57.574 58.000 -0.086 0.000 1.038 22 F CB 2.085 41.062 39.000 -0.038 0.000 1.156 22 F HN 0.853 nan 8.300 nan 0.000 0.483 23 A N 1.556 124.486 122.820 0.183 0.000 2.549 23 A HA 0.821 5.151 4.320 0.017 0.000 0.297 23 A C -1.907 175.835 177.584 0.262 0.000 1.061 23 A CA -0.712 51.457 52.037 0.218 0.000 0.690 23 A CB 1.590 20.731 19.000 0.235 0.000 1.287 23 A HN 0.492 nan 8.150 nan 0.000 0.402 24 V N 1.678 121.709 119.914 0.194 0.000 2.443 24 V HA 0.628 4.758 4.120 0.017 0.000 0.293 24 V C 0.680 176.839 176.094 0.108 0.000 1.021 24 V CA -0.327 62.061 62.300 0.147 0.000 0.848 24 V CB 1.163 33.038 31.823 0.087 0.000 0.998 24 V HN 1.441 nan 8.190 nan 0.000 0.424 25 A N 3.671 126.540 122.820 0.082 0.000 2.445 25 A HA 0.772 5.102 4.320 0.017 0.000 0.242 25 A C 0.643 178.242 177.584 0.025 0.000 1.075 25 A CA 0.684 52.749 52.037 0.045 0.000 0.777 25 A CB 0.376 19.367 19.000 -0.016 0.000 1.013 25 A HN 1.366 nan 8.150 nan 0.000 0.493 26 G N 0.253 109.073 108.800 0.033 0.000 2.677 26 G HA2 0.462 4.432 3.960 0.017 0.000 0.291 26 G HA3 0.462 4.432 3.960 0.017 0.000 0.291 26 G C -0.079 174.840 174.900 0.032 0.000 1.435 26 G CA 0.206 45.318 45.100 0.020 0.000 0.826 26 G HN 0.676 nan 8.290 nan 0.000 0.491 27 D N -0.959 119.447 120.400 0.010 0.000 2.350 27 D HA -0.113 4.537 4.640 0.017 0.000 0.216 27 D C 0.820 177.071 176.300 -0.083 0.000 0.968 27 D CA 0.992 54.962 54.000 -0.050 0.000 0.894 27 D CB -0.025 40.727 40.800 -0.080 0.000 0.909 27 D HN 0.331 nan 8.370 nan 0.000 0.520 28 Y N 0.565 120.932 120.300 0.113 0.000 2.466 28 Y HA 0.129 4.691 4.550 0.021 0.000 0.272 28 Y C 1.157 177.090 175.900 0.054 0.000 1.169 28 Y CA 0.306 58.454 58.100 0.079 0.000 1.285 28 Y CB -0.072 38.435 38.460 0.079 0.000 1.078 28 Y HN 0.154 nan 8.280 nan 0.000 0.523 29 N N -1.565 117.236 118.700 0.168 0.000 2.143 29 N HA 0.043 4.793 4.740 0.017 0.000 0.229 29 N C 0.843 176.404 175.510 0.086 0.000 1.294 29 N CA 0.148 53.269 53.050 0.117 0.000 0.883 29 N CB -0.833 37.718 38.487 0.107 0.000 1.148 29 N HN 0.235 nan 8.380 nan 0.000 0.511 30 L N -0.006 121.259 121.223 0.070 0.000 2.017 30 L HA -0.060 4.290 4.340 0.017 0.000 0.208 30 L C 1.899 178.799 176.870 0.051 0.000 1.073 30 L CA 1.144 56.014 54.840 0.051 0.000 0.745 30 L CB -0.423 41.652 42.059 0.026 0.000 0.894 30 L HN 0.021 nan 8.230 nan 0.000 0.432 31 V N -0.104 119.839 119.914 0.049 0.000 2.358 31 V HA -0.268 3.862 4.120 0.017 0.000 0.246 31 V C 2.403 178.524 176.094 0.045 0.000 1.047 31 V CA 1.446 63.772 62.300 0.043 0.000 1.035 31 V CB -0.399 31.449 31.823 0.041 0.000 0.658 31 V HN 0.309 nan 8.190 nan 0.000 0.452 32 L N -0.116 121.136 121.223 0.050 0.000 2.012 32 L HA -0.180 4.170 4.340 0.017 0.000 0.210 32 L C 2.219 179.116 176.870 0.045 0.000 1.073 32 L CA 1.960 56.824 54.840 0.039 0.000 0.748 32 L CB -0.633 41.447 42.059 0.036 0.000 0.891 32 L HN 0.204 nan 8.230 nan 0.000 0.431 33 L N -0.734 120.532 121.223 0.071 0.000 2.042 33 L HA -0.238 4.112 4.340 0.017 0.000 0.210 33 L C 2.328 179.256 176.870 0.097 0.000 1.076 33 L CA 1.456 56.361 54.840 0.108 0.000 0.749 33 L CB -0.959 41.186 42.059 0.143 0.000 0.893 33 L HN 0.324 nan 8.230 nan 0.000 0.432 34 D N 0.016 120.457 120.400 0.069 0.000 2.104 34 D HA -0.190 4.461 4.640 0.017 0.000 0.194 34 D C 1.960 178.286 176.300 0.043 0.000 0.994 34 D CA 1.141 55.173 54.000 0.053 0.000 0.830 34 D CB -0.344 40.477 40.800 0.036 0.000 0.959 34 D HN 0.348 nan 8.370 nan 0.000 0.452 35 N N 0.381 119.103 118.700 0.036 0.000 2.120 35 N HA -0.078 4.672 4.740 0.017 0.000 0.188 35 N C 2.143 177.667 175.510 0.023 0.000 1.024 35 N CA 0.467 53.533 53.050 0.027 0.000 0.852 35 N CB -0.082 38.423 38.487 0.029 0.000 1.003 35 N HN 0.218 nan 8.380 nan 0.000 0.424 36 L N 1.100 122.335 121.223 0.019 0.000 2.083 36 L HA -0.119 4.232 4.340 0.017 0.000 0.209 36 L C 2.291 179.201 176.870 0.067 0.000 1.083 36 L CA 0.722 55.559 54.840 -0.005 0.000 0.752 36 L CB -0.368 41.634 42.059 -0.094 0.000 0.899 36 L HN 0.140 nan 8.230 nan 0.000 0.433 37 L N -0.527 120.748 121.223 0.085 0.000 2.265 37 L HA -0.207 4.143 4.340 0.017 0.000 0.215 37 L C 2.387 179.278 176.870 0.035 0.000 1.117 37 L CA 0.809 55.693 54.840 0.073 0.000 0.782 37 L CB -0.289 41.815 42.059 0.075 0.000 0.914 37 L HN 0.307 nan 8.230 nan 0.000 0.441 38 L N -0.712 120.524 121.223 0.022 0.000 2.191 38 L HA -0.148 4.202 4.340 0.017 0.000 0.212 38 L C 1.201 178.066 176.870 -0.008 0.000 1.103 38 L CA 0.441 55.281 54.840 -0.000 0.000 0.769 38 L CB -0.471 41.580 42.059 -0.013 0.000 0.908 38 L HN 0.303 nan 8.230 nan 0.000 0.438 39 N N 1.042 119.744 118.700 0.003 0.000 2.415 39 N HA -0.004 4.746 4.740 0.017 0.000 0.246 39 N C 0.470 175.976 175.510 -0.007 0.000 1.078 39 N CA 0.087 53.136 53.050 -0.001 0.000 0.942 39 N CB 0.957 39.449 38.487 0.008 0.000 1.140 39 N HN -0.006 nan 8.380 nan 0.000 0.501 40 K N 2.246 122.634 120.400 -0.019 0.000 2.487 40 K HA 0.105 4.435 4.320 0.017 0.000 0.192 40 K C 0.332 176.905 176.600 -0.045 0.000 1.027 40 K CA 0.091 56.360 56.287 -0.030 0.000 1.054 40 K CB 0.236 32.719 32.500 -0.028 0.000 0.824 40 K HN 0.499 nan 8.250 nan 0.000 0.510 41 N N 1.085 119.762 118.700 -0.039 0.000 2.398 41 N HA 0.026 4.776 4.740 0.017 0.000 0.188 41 N C 0.689 176.151 175.510 -0.080 0.000 1.122 41 N CA 0.283 53.303 53.050 -0.050 0.000 0.866 41 N CB 0.242 38.711 38.487 -0.030 0.000 0.970 41 N HN 0.381 nan 8.380 nan 0.000 0.462 42 M N -1.668 117.879 119.600 -0.089 0.000 2.569 42 M HA 0.493 4.983 4.480 0.017 0.000 0.279 42 M C -1.558 174.623 176.300 -0.198 0.000 1.253 42 M CA -0.810 54.393 55.300 -0.162 0.000 0.867 42 M CB 2.519 35.073 32.600 -0.077 0.000 1.727 42 M HN -0.302 nan 8.290 nan 0.000 0.467 43 E N 1.069 121.049 120.200 -0.366 0.000 2.214 43 E HA 0.347 4.707 4.350 0.017 0.000 0.274 43 E C -1.462 174.807 176.600 -0.553 0.000 0.977 43 E CA -0.808 55.381 56.400 -0.351 0.000 0.827 43 E CB 2.330 31.851 29.700 -0.299 0.000 1.130 43 E HN 0.612 nan 8.360 nan 0.000 0.394 44 Q N 1.985 121.440 119.800 -0.574 0.000 2.331 44 Q HA 0.313 4.663 4.340 0.017 0.000 0.257 44 Q C -1.415 174.011 176.000 -0.956 0.000 0.957 44 Q CA -0.493 54.760 55.803 -0.918 0.000 0.923 44 Q CB 1.088 29.500 28.738 -0.544 0.000 1.212 44 Q HN 0.259 nan 8.270 nan 0.000 0.443 45 V N 5.324 124.655 119.914 -0.971 0.000 2.417 45 V HA 0.334 4.464 4.120 0.017 0.000 0.291 45 V C -0.979 174.782 176.094 -0.554 0.000 1.024 45 V CA -0.694 61.171 62.300 -0.724 0.000 0.861 45 V CB 0.772 32.191 31.823 -0.673 0.000 0.985 45 V HN 0.660 nan 8.190 nan 0.000 0.436 46 Y N 2.526 122.857 120.300 0.053 0.000 2.352 46 Y HA 0.627 5.187 4.550 0.016 0.000 0.326 46 Y C 0.520 176.492 175.900 0.119 0.000 1.166 46 Y CA -0.702 57.444 58.100 0.077 0.000 1.182 46 Y CB 1.222 39.697 38.460 0.026 0.000 1.216 46 Y HN 0.558 nan 8.280 nan 0.000 0.474 47 C N 0.357 119.808 119.300 0.252 0.000 2.719 47 C HA 0.381 4.851 4.460 0.017 0.000 0.327 47 C C 1.496 176.518 174.990 0.054 0.000 1.238 47 C CA -0.762 58.330 59.018 0.123 0.000 1.727 47 C CB 1.407 29.240 27.740 0.154 0.000 2.256 47 C HN 1.117 nan 8.230 nan 0.000 0.489 48 C N 1.557 120.842 119.300 -0.025 0.000 2.496 48 C HA -0.020 4.451 4.460 0.017 0.000 0.281 48 C C 1.060 176.052 174.990 0.003 0.000 1.250 48 C CA 1.089 60.089 59.018 -0.030 0.000 1.717 48 C CB -1.453 26.243 27.740 -0.073 0.000 2.082 48 C HN 1.013 nan 8.230 nan 0.000 0.472 49 N N -0.101 118.603 118.700 0.007 0.000 2.545 49 N HA 0.334 5.084 4.740 0.017 0.000 0.289 49 N C -0.279 175.242 175.510 0.018 0.000 1.279 49 N CA -0.564 52.495 53.050 0.016 0.000 0.824 49 N CB 0.415 38.914 38.487 0.021 0.000 1.395 49 N HN 0.048 nan 8.380 nan 0.000 0.526 50 E N -0.506 119.696 120.200 0.004 0.000 2.152 50 E HA 0.008 4.368 4.350 0.017 0.000 0.192 50 E C 1.374 177.947 176.600 -0.045 0.000 0.983 50 E CA 0.395 56.788 56.400 -0.012 0.000 0.818 50 E CB -0.196 29.485 29.700 -0.033 0.000 0.758 50 E HN 0.536 nan 8.360 nan 0.000 0.467 51 L N 1.147 122.344 121.223 -0.043 0.000 2.017 51 L HA -0.177 4.173 4.340 0.017 0.000 0.208 51 L C 1.377 178.191 176.870 -0.092 0.000 1.073 51 L CA 1.811 56.590 54.840 -0.102 0.000 0.745 51 L CB -0.506 41.554 42.059 0.001 0.000 0.894 51 L HN 0.044 nan 8.230 nan 0.000 0.432 52 N N -1.047 117.671 118.700 0.031 0.000 2.188 52 N HA -0.201 4.549 4.740 0.017 0.000 0.184 52 N C 2.039 177.578 175.510 0.048 0.000 1.018 52 N CA 1.431 54.532 53.050 0.086 0.000 0.858 52 N CB -1.111 37.402 38.487 0.044 0.000 0.989 52 N HN 0.544 nan 8.380 nan 0.000 0.426 53 C N 0.649 119.962 119.300 0.022 0.000 2.413 53 C HA -0.049 4.421 4.460 0.017 0.000 0.276 53 C C 2.767 177.728 174.990 -0.048 0.000 1.236 53 C CA 1.446 60.483 59.018 0.033 0.000 1.735 53 C CB -1.289 26.493 27.740 0.071 0.000 2.031 53 C HN 0.525 nan 8.230 nan 0.000 0.474 54 G N -0.892 107.854 108.800 -0.089 0.000 2.421 54 G HA2 -0.170 3.800 3.960 0.017 0.000 0.216 54 G HA3 -0.170 3.800 3.960 0.017 0.000 0.216 54 G C 1.338 176.173 174.900 -0.108 0.000 1.171 54 G CA 0.869 45.884 45.100 -0.141 0.000 0.775 54 G HN 0.484 nan 8.290 nan 0.000 0.543 55 F N 1.707 121.650 119.950 -0.012 0.000 2.293 55 F HA 0.044 4.582 4.527 0.019 0.000 0.300 55 F C 2.995 178.734 175.800 -0.103 0.000 1.086 55 F CA 0.833 58.837 58.000 0.008 0.000 1.375 55 F CB -0.484 38.526 39.000 0.016 0.000 1.045 55 F HN 0.084 nan 8.300 nan 0.000 0.516 56 S N -0.030 115.651 115.700 -0.032 0.000 2.368 56 S HA -0.161 4.319 4.470 0.017 0.000 0.225 56 S C 2.415 176.624 174.600 -0.651 0.000 1.030 56 S CA 1.091 59.092 58.200 -0.332 0.000 0.999 56 S CB -0.644 62.308 63.200 -0.413 0.000 0.844 56 S HN 0.350 nan 8.310 nan 0.000 0.459 57 A N 1.448 123.911 122.820 -0.595 0.000 1.933 57 A HA -0.129 4.202 4.320 0.017 0.000 0.218 57 A C 2.082 179.671 177.584 0.007 0.000 1.175 57 A CA 1.395 53.240 52.037 -0.319 0.000 0.628 57 A CB -0.518 18.435 19.000 -0.078 0.000 0.814 57 A HN 0.453 nan 8.150 nan 0.000 0.444 58 E N -0.058 120.188 120.200 0.077 0.000 2.058 58 E HA -0.172 4.188 4.350 0.017 0.000 0.194 58 E C 2.155 178.903 176.600 0.246 0.000 0.997 58 E CA 1.451 57.981 56.400 0.216 0.000 0.801 58 E CB -0.491 29.443 29.700 0.391 0.000 0.746 58 E HN 0.501 nan 8.360 nan 0.000 0.450 59 G N -0.337 108.577 108.800 0.191 0.000 2.408 59 G HA2 -0.292 3.678 3.960 0.017 0.000 0.217 59 G HA3 -0.292 3.678 3.960 0.017 0.000 0.217 59 G C 1.526 176.548 174.900 0.203 0.000 1.150 59 G CA 0.817 46.037 45.100 0.200 0.000 0.776 59 G HN 0.366 nan 8.290 nan 0.000 0.542 60 Y N 1.899 122.191 120.300 -0.014 0.000 2.181 60 Y HA -0.021 4.538 4.550 0.016 0.000 0.288 60 Y C 2.916 178.833 175.900 0.028 0.000 1.146 60 Y CA 1.427 59.526 58.100 -0.002 0.000 1.164 60 Y CB -0.187 38.348 38.460 0.124 0.000 0.982 60 Y HN 0.245 nan 8.280 nan 0.000 0.515 61 A N 0.229 123.180 122.820 0.220 0.000 2.019 61 A HA -0.174 4.157 4.320 0.017 0.000 0.219 61 A C 2.215 179.843 177.584 0.073 0.000 1.164 61 A CA 1.578 53.700 52.037 0.140 0.000 0.644 61 A CB -0.531 18.562 19.000 0.155 0.000 0.805 61 A HN 0.536 nan 8.150 nan 0.000 0.449 62 R N -0.738 119.842 120.500 0.132 0.000 2.115 62 R HA 0.022 4.372 4.340 0.017 0.000 0.226 62 R C 2.275 178.625 176.300 0.084 0.000 1.100 62 R CA 1.070 57.279 56.100 0.182 0.000 0.980 62 R CB -0.258 30.256 30.300 0.356 0.000 0.875 62 R HN 0.507 nan 8.270 nan 0.000 0.445 63 A N 0.505 123.221 122.820 -0.174 0.000 1.943 63 A HA 0.011 4.341 4.320 0.017 0.000 0.213 63 A C 1.578 178.940 177.584 -0.370 0.000 1.181 63 A CA 0.846 52.581 52.037 -0.504 0.000 0.653 63 A CB 0.301 18.663 19.000 -1.063 0.000 0.833 63 A HN -0.020 nan 8.150 nan 0.000 0.451 64 K N -2.137 118.049 120.400 -0.356 0.000 2.412 64 K HA 0.274 4.604 4.320 0.017 0.000 0.202 64 K C 1.158 177.699 176.600 -0.098 0.000 1.102 64 K CA 0.839 56.961 56.287 -0.275 0.000 1.027 64 K CB 0.967 33.207 32.500 -0.433 0.000 0.931 64 K HN 0.657 nan 8.250 nan 0.000 0.557 65 G N 1.023 109.792 108.800 -0.051 0.000 2.279 65 G HA2 -0.210 3.760 3.960 0.017 0.000 0.223 65 G HA3 -0.210 3.760 3.960 0.017 0.000 0.223 65 G C 0.228 175.160 174.900 0.054 0.000 1.015 65 G CA 0.106 45.210 45.100 0.006 0.000 0.621 65 G HN 0.629 nan 8.290 nan 0.000 0.506 66 A N -0.948 121.931 122.820 0.097 0.000 2.588 66 A HA 1.156 5.487 4.320 0.017 0.000 0.290 66 A C -0.277 177.460 177.584 0.255 0.000 1.136 66 A CA 0.623 52.741 52.037 0.135 0.000 0.681 66 A CB 0.958 20.021 19.000 0.105 0.000 1.282 66 A HN 2.293 nan 8.150 nan 0.000 0.421 67 A N -1.144 121.810 122.820 0.223 0.000 2.586 67 A HA 1.004 5.334 4.320 0.017 0.000 0.290 67 A C -0.774 176.907 177.584 0.161 0.000 1.086 67 A CA 0.044 52.246 52.037 0.275 0.000 0.665 67 A CB 0.598 19.805 19.000 0.345 0.000 1.279 67 A HN 2.663 nan 8.150 nan 0.000 0.423 68 A N -0.559 122.360 122.820 0.165 0.000 2.486 68 A HA 0.969 5.299 4.320 0.017 0.000 0.300 68 A C -0.485 177.215 177.584 0.194 0.000 1.048 68 A CA 0.096 52.211 52.037 0.129 0.000 0.696 68 A CB 1.375 20.417 19.000 0.071 0.000 1.278 68 A HN 2.565 nan 8.150 nan 0.000 0.405 69 A N 1.113 124.018 122.820 0.141 0.000 2.374 69 A HA 0.714 5.044 4.320 0.017 0.000 0.305 69 A C -1.109 176.542 177.584 0.112 0.000 1.053 69 A CA -0.474 51.660 52.037 0.161 0.000 0.726 69 A CB 1.407 20.474 19.000 0.112 0.000 1.229 69 A HN 1.395 nan 8.150 nan 0.000 0.431 70 V N 3.280 123.274 119.914 0.134 0.000 2.409 70 V HA 0.642 4.773 4.120 0.017 0.000 0.291 70 V C 0.185 176.337 176.094 0.096 0.000 1.020 70 V CA -0.363 61.994 62.300 0.095 0.000 0.848 70 V CB 0.957 32.844 31.823 0.107 0.000 0.990 70 V HN 1.149 nan 8.190 nan 0.000 0.430 71 V N 1.626 121.578 119.914 0.063 0.000 3.156 71 V HA 0.794 4.924 4.120 0.017 0.000 0.311 71 V C -0.197 175.930 176.094 0.055 0.000 1.208 71 V CA -0.590 61.741 62.300 0.051 0.000 1.063 71 V CB 1.985 33.818 31.823 0.017 0.000 1.098 71 V HN 0.686 nan 8.190 nan 0.000 0.452 72 T N -0.489 114.092 114.554 0.044 0.000 2.912 72 T HA 0.504 4.864 4.350 0.017 0.000 0.280 72 T C -1.003 173.751 174.700 0.091 0.000 0.989 72 T CA -0.268 61.889 62.100 0.095 0.000 0.995 72 T CB 0.923 69.836 68.868 0.075 0.000 1.077 72 T HN 0.803 nan 8.240 nan 0.000 0.531 73 Y N 2.126 122.455 120.300 0.049 0.000 2.442 73 Y HA 0.294 4.852 4.550 0.014 0.000 0.330 73 Y C 1.445 177.341 175.900 -0.007 0.000 1.129 73 Y CA 1.275 59.358 58.100 -0.028 0.000 1.365 73 Y CB -0.023 38.314 38.460 -0.205 0.000 1.233 73 Y HN 0.976 nan 8.280 nan 0.000 0.529 74 S N 0.918 116.187 115.700 -0.717 0.000 1.577 74 S HA -0.357 4.123 4.470 0.017 0.000 0.240 74 S C 1.360 175.841 174.600 -0.198 0.000 0.755 74 S CA 2.029 59.947 58.200 -0.471 0.000 1.398 74 S CB -1.967 61.108 63.200 -0.209 0.000 1.552 74 S HN 1.144 nan 8.310 nan 0.000 0.510 75 V N 0.753 120.596 119.914 -0.118 0.000 2.427 75 V HA 0.171 4.302 4.120 0.017 0.000 0.248 75 V C 2.181 178.204 176.094 -0.118 0.000 1.051 75 V CA 2.515 64.756 62.300 -0.097 0.000 1.048 75 V CB -1.519 30.211 31.823 -0.154 0.000 0.666 75 V HN 0.695 nan 8.190 nan 0.000 0.456 76 G N -0.354 108.364 108.800 -0.137 0.000 2.471 76 G HA2 0.116 4.086 3.960 0.017 0.000 0.211 76 G HA3 0.116 4.086 3.960 0.017 0.000 0.211 76 G C 1.735 176.528 174.900 -0.178 0.000 1.194 76 G CA 0.868 45.900 45.100 -0.114 0.000 0.816 76 G HN 0.798 nan 8.290 nan 0.000 0.545 77 A N 0.496 123.165 122.820 -0.251 0.000 1.908 77 A HA 0.014 4.344 4.320 0.017 0.000 0.218 77 A C 2.381 179.479 177.584 -0.811 0.000 1.181 77 A CA 1.542 53.327 52.037 -0.420 0.000 0.627 77 A CB -0.512 18.259 19.000 -0.382 0.000 0.818 77 A HN 0.287 nan 8.150 nan 0.000 0.445 78 L N 0.753 121.565 121.223 -0.684 0.000 2.012 78 L HA -0.190 4.160 4.340 0.017 0.000 0.210 78 L C 3.030 179.718 176.870 -0.303 0.000 1.073 78 L CA 2.527 56.992 54.840 -0.625 0.000 0.748 78 L CB -0.794 41.109 42.059 -0.260 0.000 0.891 78 L HN 0.592 nan 8.230 nan 0.000 0.431 79 S N -1.205 114.390 115.700 -0.175 0.000 2.406 79 S HA -0.083 4.398 4.470 0.017 0.000 0.228 79 S C 2.118 176.681 174.600 -0.061 0.000 1.020 79 S CA 0.648 58.813 58.200 -0.057 0.000 0.965 79 S CB -0.736 62.449 63.200 -0.025 0.000 0.798 79 S HN 0.329 nan 8.310 nan 0.000 0.488 80 A N 1.318 124.066 122.820 -0.120 0.000 2.019 80 A HA 0.069 4.399 4.320 0.017 0.000 0.219 80 A C 1.795 179.417 177.584 0.063 0.000 1.164 80 A CA 1.125 53.116 52.037 -0.075 0.000 0.644 80 A CB -0.998 17.969 19.000 -0.054 0.000 0.805 80 A HN 0.476 nan 8.150 nan 0.000 0.449 81 F N 0.547 120.478 119.950 -0.033 0.000 2.202 81 F HA -0.161 4.380 4.527 0.023 0.000 0.301 81 F C 2.162 177.956 175.800 -0.011 0.000 1.082 81 F CA 1.078 59.063 58.000 -0.024 0.000 1.313 81 F CB -0.891 38.106 39.000 -0.006 0.000 1.024 81 F HN 0.335 nan 8.300 nan 0.000 0.495 82 D N 0.116 120.650 120.400 0.224 0.000 2.097 82 D HA -0.147 4.504 4.640 0.017 0.000 0.195 82 D C 2.256 178.608 176.300 0.086 0.000 0.989 82 D CA 1.437 55.610 54.000 0.288 0.000 0.827 82 D CB -0.164 40.811 40.800 0.293 0.000 0.966 82 D HN 0.181 nan 8.370 nan 0.000 0.456 83 A N 0.471 123.105 122.820 -0.309 0.000 1.969 83 A HA -0.092 4.238 4.320 0.017 0.000 0.218 83 A C 2.248 179.662 177.584 -0.283 0.000 1.169 83 A CA 0.713 52.359 52.037 -0.652 0.000 0.635 83 A CB -0.388 18.058 19.000 -0.924 0.000 0.810 83 A HN 0.262 nan 8.150 nan 0.000 0.445 84 I N 0.032 120.513 120.570 -0.148 0.000 2.286 84 I HA -0.133 4.047 4.170 0.017 0.000 0.245 84 I C 2.665 178.650 176.117 -0.220 0.000 1.104 84 I CA 1.325 62.569 61.300 -0.093 0.000 1.397 84 I CB -1.922 36.099 38.000 0.035 0.000 1.072 84 I HN 0.331 nan 8.210 nan 0.000 0.417 85 G N 0.748 109.341 108.800 -0.345 0.000 2.442 85 G HA2 -0.209 3.761 3.960 0.017 0.000 0.219 85 G HA3 -0.209 3.761 3.960 0.017 0.000 0.219 85 G C 1.756 175.798 174.900 -1.431 0.000 1.141 85 G CA 0.917 45.589 45.100 -0.713 0.000 0.763 85 G HN 0.473 nan 8.290 nan 0.000 0.554 86 G N 1.099 108.946 108.800 -1.588 0.000 2.421 86 G HA2 0.026 3.996 3.960 0.017 0.000 0.216 86 G HA3 0.026 3.996 3.960 0.017 0.000 0.216 86 G C 2.059 176.691 174.900 -0.446 0.000 1.171 86 G CA 1.543 45.805 45.100 -1.397 0.000 0.775 86 G HN 0.652 nan 8.290 nan 0.000 0.543 87 A N -0.289 122.395 122.820 -0.227 0.000 1.933 87 A HA -0.016 4.314 4.320 0.017 0.000 0.218 87 A C 2.202 179.743 177.584 -0.072 0.000 1.175 87 A CA 1.655 53.654 52.037 -0.063 0.000 0.628 87 A CB -0.629 18.366 19.000 -0.008 0.000 0.814 87 A HN 0.447 nan 8.150 nan 0.000 0.444 88 Y N 0.521 120.689 120.300 -0.220 0.000 2.145 88 Y HA -0.115 4.453 4.550 0.030 0.000 0.286 88 Y C 2.697 178.523 175.900 -0.123 0.000 1.145 88 Y CA 1.375 59.378 58.100 -0.162 0.000 1.148 88 Y CB -0.465 37.884 38.460 -0.185 0.000 0.981 88 Y HN 0.308 nan 8.280 nan 0.000 0.507 89 A N -0.229 122.621 122.820 0.050 0.000 1.972 89 A HA -0.135 4.195 4.320 0.017 0.000 0.219 89 A C 1.747 179.352 177.584 0.034 0.000 1.169 89 A CA 1.841 53.946 52.037 0.113 0.000 0.635 89 A CB -0.369 18.778 19.000 0.246 0.000 0.810 89 A HN 0.515 nan 8.150 nan 0.000 0.446 90 E N 0.160 120.348 120.200 -0.019 0.000 2.465 90 E HA 0.046 4.406 4.350 0.017 0.000 0.195 90 E C -0.565 176.022 176.600 -0.022 0.000 1.028 90 E CA -0.234 56.160 56.400 -0.009 0.000 0.899 90 E CB -0.193 29.510 29.700 0.004 0.000 1.032 90 E HN 0.598 nan 8.360 nan 0.000 0.468 91 N N 0.866 119.515 118.700 -0.085 0.000 2.727 91 N HA -0.204 4.546 4.740 0.017 0.000 0.251 91 N C -0.721 174.751 175.510 -0.062 0.000 1.040 91 N CA 0.638 53.619 53.050 -0.114 0.000 0.712 91 N CB -1.534 36.901 38.487 -0.086 0.000 0.912 91 N HN 0.224 nan 8.380 nan 0.000 0.545 92 L N 0.383 121.578 121.223 -0.045 0.000 2.333 92 L HA 0.424 4.774 4.340 0.017 0.000 0.280 92 L C -2.093 174.774 176.870 -0.006 0.000 1.004 92 L CA -1.823 53.019 54.840 0.003 0.000 0.820 92 L CB 2.022 44.118 42.059 0.060 0.000 1.247 92 L HN -0.222 nan 8.230 nan 0.000 0.416 93 P HA 0.086 nan 4.420 nan 0.000 0.256 93 P C -0.608 176.712 177.300 0.033 0.000 1.688 93 P CA -0.024 63.074 63.100 -0.002 0.000 1.162 93 P CB 0.204 31.899 31.700 -0.007 0.000 1.870 94 V N 5.141 125.077 119.914 0.037 0.000 2.407 94 V HA 0.288 4.418 4.120 0.017 0.000 0.278 94 V C 0.667 176.790 176.094 0.048 0.000 1.037 94 V CA -0.558 61.778 62.300 0.060 0.000 0.900 94 V CB 1.362 33.223 31.823 0.063 0.000 0.983 94 V HN 0.294 nan 8.190 nan 0.000 0.459 95 I N 5.944 126.544 120.570 0.049 0.000 2.297 95 I HA 0.283 4.463 4.170 0.017 0.000 0.291 95 I C -0.348 175.793 176.117 0.040 0.000 1.033 95 I CA -0.344 60.974 61.300 0.030 0.000 1.253 95 I CB 1.198 39.201 38.000 0.005 0.000 1.396 95 I HN 0.412 nan 8.210 nan 0.000 0.476 96 L N 8.985 130.240 121.223 0.054 0.000 2.260 96 L HA 0.511 4.861 4.340 0.017 0.000 0.289 96 L C -0.648 176.201 176.870 -0.035 0.000 1.057 96 L CA 0.080 54.960 54.840 0.066 0.000 0.811 96 L CB 0.566 42.732 42.059 0.178 0.000 1.184 96 L HN 0.383 nan 8.230 nan 0.000 0.429 97 I N 4.291 124.833 120.570 -0.047 0.000 2.339 97 I HA 0.402 4.582 4.170 0.017 0.000 0.290 97 I C 0.131 176.197 176.117 -0.086 0.000 0.994 97 I CA 0.085 61.313 61.300 -0.119 0.000 1.191 97 I CB 1.723 39.673 38.000 -0.083 0.000 1.343 97 I HN 0.585 nan 8.210 nan 0.000 0.458 98 S N 3.975 119.581 115.700 -0.157 0.000 2.472 98 S HA 0.766 5.246 4.470 0.017 0.000 0.303 98 S C 0.219 174.818 174.600 -0.002 0.000 1.099 98 S CA -0.635 57.543 58.200 -0.036 0.000 1.077 98 S CB 1.028 64.249 63.200 0.035 0.000 1.031 98 S HN 0.792 nan 8.310 nan 0.000 0.487 99 G N 2.089 110.931 108.800 0.071 0.000 2.636 99 G HA2 0.584 4.554 3.960 0.017 0.000 0.246 99 G HA3 0.584 4.554 3.960 0.017 0.000 0.246 99 G C -0.211 174.741 174.900 0.086 0.000 1.216 99 G CA 0.124 45.284 45.100 0.101 0.000 0.854 99 G HN 1.142 nan 8.290 nan 0.000 0.572 100 A N 1.353 124.146 122.820 -0.045 0.000 2.602 100 A HA 0.877 5.207 4.320 0.017 0.000 0.290 100 A C -2.928 174.316 177.584 -0.566 0.000 1.114 100 A CA -1.306 50.536 52.037 -0.325 0.000 0.683 100 A CB 1.201 20.128 19.000 -0.122 0.000 1.281 100 A HN 0.513 nan 8.150 nan 0.000 0.416 101 P HA 0.017 nan 4.420 nan 0.000 0.269 101 P C -0.343 176.825 177.300 -0.221 0.000 1.217 101 P CA -0.321 62.326 63.100 -0.754 0.000 0.783 101 P CB 0.338 31.436 31.700 -1.004 0.000 0.898 102 N N 2.778 121.444 118.700 -0.058 0.000 2.357 102 N HA -0.113 4.638 4.740 0.017 0.000 0.257 102 N C 1.059 176.584 175.510 0.025 0.000 1.250 102 N CA 0.204 53.270 53.050 0.028 0.000 0.862 102 N CB 0.222 38.743 38.487 0.057 0.000 1.066 102 N HN 0.369 nan 8.380 nan 0.000 0.468 103 N N 3.801 122.567 118.700 0.110 0.000 2.520 103 N HA -0.141 4.609 4.740 0.017 0.000 0.185 103 N C 0.333 175.934 175.510 0.152 0.000 1.068 103 N CA 0.938 54.109 53.050 0.201 0.000 0.911 103 N CB -0.283 38.309 38.487 0.175 0.000 0.961 103 N HN 0.472 nan 8.380 nan 0.000 0.446 104 N N 0.551 119.298 118.700 0.078 0.000 2.494 104 N HA -0.057 4.693 4.740 0.017 0.000 0.182 104 N C -0.078 175.446 175.510 0.024 0.000 1.076 104 N CA 0.585 53.668 53.050 0.055 0.000 0.908 104 N CB 0.048 38.574 38.487 0.064 0.000 0.967 104 N HN 0.361 nan 8.380 nan 0.000 0.449 105 D N -0.155 120.224 120.400 -0.036 0.000 2.328 105 D HA 0.018 4.669 4.640 0.017 0.000 0.221 105 D C 0.174 176.346 176.300 -0.213 0.000 1.072 105 D CA 0.236 54.179 54.000 -0.096 0.000 0.850 105 D CB 0.214 40.926 40.800 -0.147 0.000 0.922 105 D HN 0.294 nan 8.370 nan 0.000 0.516 106 H N 0.440 119.477 119.070 -0.055 0.000 2.525 106 H HA 0.341 4.905 4.556 0.014 0.000 0.339 106 H C 1.027 176.315 175.328 -0.066 0.000 1.109 106 H CA -0.151 55.874 56.048 -0.038 0.000 1.352 106 H CB 1.516 31.182 29.762 -0.160 0.000 1.461 106 H HN -0.046 nan 8.280 nan 0.000 0.533 107 A N 2.023 124.887 122.820 0.074 0.000 2.783 107 A HA -0.220 4.110 4.320 0.017 0.000 0.292 107 A C 1.258 178.804 177.584 -0.064 0.000 1.495 107 A CA 1.149 53.190 52.037 0.007 0.000 0.787 107 A CB -1.874 17.127 19.000 0.001 0.000 1.017 107 A HN 0.853 nan 8.150 nan 0.000 0.516 108 A N -1.259 121.477 122.820 -0.139 0.000 2.508 108 A HA 0.585 4.915 4.320 0.017 0.000 0.250 108 A C 2.128 179.512 177.584 -0.333 0.000 1.208 108 A CA 1.254 53.087 52.037 -0.341 0.000 0.960 108 A CB -0.336 18.257 19.000 -0.679 0.000 1.099 108 A HN 2.605 nan 8.150 nan 0.000 0.542 109 G N 0.087 108.818 108.800 -0.115 0.000 2.221 109 G HA2 -0.268 3.703 3.960 0.017 0.000 0.265 109 G HA3 -0.268 3.703 3.960 0.017 0.000 0.265 109 G C -0.147 174.846 174.900 0.155 0.000 1.041 109 G CA 0.610 45.716 45.100 0.011 0.000 0.807 109 G HN 0.817 nan 8.290 nan 0.000 0.502 110 H N -1.098 118.023 119.070 0.084 0.000 2.467 110 H HA 0.467 5.033 4.556 0.017 0.000 0.326 110 H C -0.040 175.390 175.328 0.170 0.000 1.094 110 H CA -1.153 54.954 56.048 0.098 0.000 1.253 110 H CB 1.913 31.716 29.762 0.067 0.000 1.439 110 H HN 0.095 nan 8.280 nan 0.000 0.479 111 V N 6.076 126.142 119.914 0.253 0.000 2.432 111 V HA 0.165 4.296 4.120 0.017 0.000 0.275 111 V C 0.112 176.341 176.094 0.224 0.000 1.043 111 V CA -0.372 62.068 62.300 0.234 0.000 0.925 111 V CB 0.814 32.719 31.823 0.137 0.000 0.985 111 V HN 0.523 nan 8.190 nan 0.000 0.466 112 L N 4.821 126.221 121.223 0.296 0.000 2.334 112 L HA 0.580 4.930 4.340 0.017 0.000 0.273 112 L C 0.329 177.324 176.870 0.208 0.000 1.013 112 L CA -0.984 53.976 54.840 0.201 0.000 0.816 112 L CB 1.701 43.763 42.059 0.006 0.000 1.278 112 L HN 0.763 nan 8.230 nan 0.000 0.431 113 H N 1.403 120.527 119.070 0.090 0.000 2.852 113 H HA 0.017 4.585 4.556 0.019 0.000 0.362 113 H C -0.182 175.231 175.328 0.143 0.000 1.122 113 H CA 0.122 56.166 56.048 -0.008 0.000 1.419 113 H CB 0.385 30.014 29.762 -0.221 0.000 1.401 113 H HN 0.703 nan 8.280 nan 0.000 0.609 114 H N -1.407 117.752 119.070 0.149 0.000 2.992 114 H HA -0.131 4.434 4.556 0.016 0.000 0.266 114 H C -0.053 175.440 175.328 0.276 0.000 1.200 114 H CA 0.885 57.039 56.048 0.175 0.000 1.135 114 H CB -1.857 28.020 29.762 0.191 0.000 1.282 114 H HN 0.941 nan 8.280 nan 0.000 0.351 115 A N -0.340 122.706 122.820 0.376 0.000 2.524 115 A HA 0.678 5.008 4.320 0.017 0.000 0.286 115 A C 1.178 178.908 177.584 0.243 0.000 1.203 115 A CA -0.325 51.991 52.037 0.466 0.000 0.736 115 A CB 0.567 19.986 19.000 0.699 0.000 1.322 115 A HN 0.066 nan 8.150 nan 0.000 0.424 116 L N 0.358 121.650 121.223 0.116 0.000 2.456 116 L HA 0.171 4.521 4.340 0.017 0.000 0.224 116 L C 1.720 178.582 176.870 -0.014 0.000 1.148 116 L CA 1.351 56.154 54.840 -0.062 0.000 0.825 116 L CB -0.317 41.557 42.059 -0.308 0.000 0.937 116 L HN 1.329 nan 8.230 nan 0.000 0.450 117 G N -0.473 108.356 108.800 0.049 0.000 2.179 117 G HA2 -0.211 3.759 3.960 0.017 0.000 0.220 117 G HA3 -0.211 3.759 3.960 0.017 0.000 0.220 117 G C 0.297 175.203 174.900 0.010 0.000 0.990 117 G CA -0.210 44.917 45.100 0.045 0.000 0.646 117 G HN 0.308 nan 8.290 nan 0.000 0.517 118 K N -0.530 119.842 120.400 -0.046 0.000 2.416 118 K HA 0.658 4.988 4.320 0.017 0.000 0.244 118 K C 1.489 177.994 176.600 -0.157 0.000 1.044 118 K CA 0.020 56.248 56.287 -0.098 0.000 0.972 118 K CB 0.693 33.104 32.500 -0.148 0.000 1.286 118 K HN 0.187 nan 8.250 nan 0.000 0.500 119 T N -2.330 112.118 114.554 -0.177 0.000 3.092 119 T HA 0.087 4.447 4.350 0.017 0.000 0.258 119 T C -0.336 174.161 174.700 -0.338 0.000 1.031 119 T CA -0.397 61.615 62.100 -0.147 0.000 0.925 119 T CB -0.415 68.450 68.868 -0.006 0.000 1.036 119 T HN 0.563 nan 8.240 nan 0.000 0.544 120 D N 0.077 120.133 120.400 -0.573 0.000 2.419 120 D HA 0.367 5.017 4.640 0.017 0.000 0.234 120 D C -0.968 174.868 176.300 -0.773 0.000 1.014 120 D CA -1.359 52.376 54.000 -0.442 0.000 0.919 120 D CB 0.800 41.545 40.800 -0.091 0.000 1.366 120 D HN 0.170 nan 8.370 nan 0.000 0.490 121 Y N -0.863 119.519 120.300 0.136 0.000 2.712 121 Y HA 0.143 4.704 4.550 0.019 0.000 0.250 121 Y C 0.865 176.852 175.900 0.144 0.000 1.101 121 Y CA -0.596 57.582 58.100 0.131 0.000 1.118 121 Y CB 0.201 38.639 38.460 -0.038 0.000 1.203 121 Y HN 0.613 nan 8.280 nan 0.000 0.587 122 H N -2.071 117.152 119.070 0.254 0.000 2.551 122 H HA 0.015 4.568 4.556 -0.005 0.000 0.271 122 H C 1.336 176.744 175.328 0.134 0.000 0.984 122 H CA 0.314 56.481 56.048 0.200 0.000 1.164 122 H CB -0.395 29.471 29.762 0.175 0.000 1.437 122 H HN 0.567 nan 8.280 nan 0.000 0.550 123 Y N 1.445 121.719 120.300 -0.043 0.000 2.224 123 Y HA -0.146 4.404 4.550 -0.000 0.000 0.289 123 Y C 2.560 178.513 175.900 0.089 0.000 1.146 123 Y CA 1.303 59.403 58.100 0.001 0.000 1.182 123 Y CB -0.567 37.855 38.460 -0.062 0.000 0.983 123 Y HN 0.187 nan 8.280 nan 0.000 0.524 124 Q N 0.508 120.048 119.800 -0.433 0.000 2.079 124 Q HA -0.175 4.175 4.340 0.017 0.000 0.200 124 Q C 2.228 178.191 176.000 -0.061 0.000 0.974 124 Q CA 1.691 57.391 55.803 -0.171 0.000 0.840 124 Q CB -0.217 28.307 28.738 -0.356 0.000 0.898 124 Q HN 0.591 nan 8.270 nan 0.000 0.430 125 L N 1.217 122.429 121.223 -0.019 0.000 2.012 125 L HA -0.198 4.152 4.340 0.017 0.000 0.210 125 L C 2.020 178.827 176.870 -0.106 0.000 1.073 125 L CA 1.936 56.731 54.840 -0.075 0.000 0.748 125 L CB -0.481 41.671 42.059 0.154 0.000 0.891 125 L HN 0.191 nan 8.230 nan 0.000 0.431 126 E N -0.517 119.699 120.200 0.027 0.000 2.110 126 E HA -0.225 4.135 4.350 0.017 0.000 0.193 126 E C 2.201 178.774 176.600 -0.044 0.000 0.988 126 E CA 1.757 58.176 56.400 0.033 0.000 0.804 126 E CB -0.371 29.415 29.700 0.142 0.000 0.745 126 E HN 0.607 nan 8.360 nan 0.000 0.458 127 M N 0.223 119.800 119.600 -0.039 0.000 2.099 127 M HA -0.099 4.391 4.480 0.017 0.000 0.262 127 M C 2.413 178.469 176.300 -0.407 0.000 1.067 127 M CA 1.567 56.805 55.300 -0.104 0.000 1.124 127 M CB -0.345 32.319 32.600 0.106 0.000 1.353 127 M HN 0.046 nan 8.290 nan 0.000 0.410 128 A N 0.541 122.982 122.820 -0.631 0.000 1.978 128 A HA -0.182 4.148 4.320 0.017 0.000 0.220 128 A C 2.050 179.330 177.584 -0.507 0.000 1.170 128 A CA 1.661 53.142 52.037 -0.926 0.000 0.636 128 A CB -0.609 17.660 19.000 -1.218 0.000 0.810 128 A HN 0.454 nan 8.150 nan 0.000 0.448 129 K N -0.035 120.174 120.400 -0.319 0.000 2.280 129 K HA -0.087 4.243 4.320 0.017 0.000 0.202 129 K C 1.188 177.675 176.600 -0.188 0.000 1.047 129 K CA 1.108 57.286 56.287 -0.182 0.000 0.942 129 K CB -0.176 32.264 32.500 -0.100 0.000 0.739 129 K HN 0.491 nan 8.250 nan 0.000 0.457 130 N N 1.120 119.680 118.700 -0.233 0.000 2.457 130 N HA -0.052 4.698 4.740 0.017 0.000 0.180 130 N C 1.357 176.678 175.510 -0.315 0.000 1.050 130 N CA 0.983 53.901 53.050 -0.220 0.000 0.906 130 N CB 0.318 38.701 38.487 -0.173 0.000 0.968 130 N HN 0.387 nan 8.380 nan 0.000 0.445 131 I N -2.513 117.831 120.570 -0.375 0.000 3.813 131 I HA 0.267 4.448 4.170 0.017 0.000 0.323 131 I C -0.393 175.521 176.117 -0.340 0.000 1.536 131 I CA -0.472 60.551 61.300 -0.461 0.000 1.083 131 I CB 0.566 38.345 38.000 -0.368 0.000 1.265 131 I HN -0.243 nan 8.210 nan 0.000 0.507 132 T N -2.943 111.494 114.554 -0.195 0.000 2.883 132 T HA 0.745 5.105 4.350 0.017 0.000 0.296 132 T C 0.602 175.401 174.700 0.164 0.000 1.117 132 T CA -0.092 62.046 62.100 0.063 0.000 1.006 132 T CB 2.354 71.234 68.868 0.020 0.000 1.191 132 T HN 0.012 nan 8.240 nan 0.000 0.508 133 A N 0.212 123.150 122.820 0.197 0.000 2.132 133 A HA 0.757 5.087 4.320 0.017 0.000 0.213 133 A C 1.085 178.706 177.584 0.060 0.000 1.154 133 A CA 0.610 52.728 52.037 0.136 0.000 0.753 133 A CB -0.560 18.473 19.000 0.056 0.000 0.826 133 A HN 1.617 nan 8.150 nan 0.000 0.469 134 A N -1.586 121.264 122.820 0.049 0.000 2.589 134 A HA 0.726 5.056 4.320 0.017 0.000 0.296 134 A C -0.850 176.794 177.584 0.099 0.000 1.062 134 A CA 0.136 52.208 52.037 0.058 0.000 0.686 134 A CB 0.676 19.642 19.000 -0.056 0.000 1.282 134 A HN 1.618 nan 8.150 nan 0.000 0.404 135 A N 1.643 124.547 122.820 0.140 0.000 2.456 135 A HA 0.741 5.071 4.320 0.017 0.000 0.288 135 A C -1.308 176.398 177.584 0.203 0.000 1.042 135 A CA -0.373 51.795 52.037 0.218 0.000 0.738 135 A CB 1.183 20.261 19.000 0.128 0.000 1.266 135 A HN 0.636 nan 8.150 nan 0.000 0.407 136 E N 0.828 121.148 120.200 0.199 0.000 2.292 136 E HA 0.653 5.013 4.350 0.017 0.000 0.272 136 E C -0.712 175.894 176.600 0.009 0.000 0.881 136 E CA -0.577 55.874 56.400 0.084 0.000 0.754 136 E CB 2.428 32.156 29.700 0.046 0.000 1.201 136 E HN 0.898 nan 8.360 nan 0.000 0.425 137 A N 3.390 126.163 122.820 -0.079 0.000 2.317 137 A HA 0.702 5.032 4.320 0.017 0.000 0.327 137 A C -0.274 176.997 177.584 -0.521 0.000 1.178 137 A CA -0.616 51.237 52.037 -0.305 0.000 0.817 137 A CB 0.360 19.140 19.000 -0.365 0.000 1.189 137 A HN 0.554 nan 8.150 nan 0.000 0.489 138 I N 2.560 122.816 120.570 -0.524 0.000 2.355 138 I HA 0.276 4.456 4.170 0.017 0.000 0.288 138 I C -0.522 175.337 176.117 -0.429 0.000 0.999 138 I CA -0.124 60.938 61.300 -0.397 0.000 1.163 138 I CB 1.115 38.987 38.000 -0.214 0.000 1.316 138 I HN 0.808 nan 8.210 nan 0.000 0.454 139 Y N 2.967 123.228 120.300 -0.065 0.000 2.498 139 Y HA 0.117 4.674 4.550 0.011 0.000 0.259 139 Y C 1.346 177.218 175.900 -0.047 0.000 1.086 139 Y CA -0.268 57.788 58.100 -0.073 0.000 1.287 139 Y CB 0.445 38.821 38.460 -0.140 0.000 1.146 139 Y HN 0.518 nan 8.280 nan 0.000 0.523 140 T N -3.624 110.972 114.554 0.070 0.000 2.906 140 T HA 0.361 4.721 4.350 0.017 0.000 0.295 140 T C -2.433 172.258 174.700 -0.014 0.000 1.061 140 T CA -2.426 59.693 62.100 0.032 0.000 1.000 140 T CB 2.644 71.529 68.868 0.029 0.000 1.103 140 T HN -0.346 nan 8.240 nan 0.000 0.486 141 P HA -0.018 nan 4.420 nan 0.000 0.217 141 P C 1.045 178.305 177.300 -0.066 0.000 1.150 141 P CA 0.992 64.070 63.100 -0.038 0.000 0.832 141 P CB 0.104 31.794 31.700 -0.016 0.000 0.787 142 E N -0.080 120.090 120.200 -0.050 0.000 2.153 142 E HA -0.162 4.198 4.350 0.017 0.000 0.194 142 E C 1.733 178.281 176.600 -0.087 0.000 0.988 142 E CA 1.026 57.390 56.400 -0.061 0.000 0.811 142 E CB -0.662 29.015 29.700 -0.037 0.000 0.746 142 E HN 0.457 nan 8.360 nan 0.000 0.466 143 E N 0.020 120.171 120.200 -0.081 0.000 2.435 143 E HA 0.054 4.414 4.350 0.017 0.000 0.195 143 E C 1.861 178.381 176.600 -0.133 0.000 1.029 143 E CA 0.417 56.762 56.400 -0.091 0.000 0.865 143 E CB 0.078 29.738 29.700 -0.067 0.000 0.833 143 E HN 0.255 nan 8.360 nan 0.000 0.510 144 A N 2.401 125.122 122.820 -0.164 0.000 1.865 144 A HA -0.131 4.199 4.320 0.017 0.000 0.217 144 A C -0.289 177.099 177.584 -0.326 0.000 1.191 144 A CA 1.267 53.176 52.037 -0.214 0.000 0.623 144 A CB -1.470 17.407 19.000 -0.205 0.000 0.826 144 A HN 0.121 nan 8.150 nan 0.000 0.444 145 P HA -0.164 nan 4.420 nan 0.000 0.215 145 P C 1.765 178.911 177.300 -0.256 0.000 1.157 145 P CA 2.166 64.808 63.100 -0.763 0.000 0.874 145 P CB -0.169 31.123 31.700 -0.681 0.000 0.790 146 A N -0.406 122.321 122.820 -0.155 0.000 1.902 146 A HA -0.213 4.117 4.320 0.017 0.000 0.217 146 A C 2.113 179.688 177.584 -0.015 0.000 1.181 146 A CA 1.860 53.862 52.037 -0.058 0.000 0.623 146 A CB -1.063 17.899 19.000 -0.063 0.000 0.818 146 A HN 0.135 nan 8.150 nan 0.000 0.443 147 K N -0.515 119.857 120.400 -0.047 0.000 2.103 147 K HA 0.056 4.386 4.320 0.017 0.000 0.204 147 K C 1.733 178.349 176.600 0.027 0.000 1.052 147 K CA 1.236 57.523 56.287 0.000 0.000 0.945 147 K CB -0.279 32.191 32.500 -0.050 0.000 0.722 147 K HN 0.524 nan 8.250 nan 0.000 0.443 148 I N 1.429 121.993 120.570 -0.010 0.000 2.179 148 I HA -0.288 3.893 4.170 0.017 0.000 0.242 148 I C 1.576 177.729 176.117 0.060 0.000 1.088 148 I CA 1.246 62.565 61.300 0.031 0.000 1.357 148 I CB -0.254 37.798 38.000 0.088 0.000 1.051 148 I HN 0.132 nan 8.210 nan 0.000 0.409 149 D N -0.371 120.086 120.400 0.095 0.000 2.117 149 D HA -0.240 4.410 4.640 0.017 0.000 0.197 149 D C 1.972 178.296 176.300 0.039 0.000 0.987 149 D CA 1.490 55.532 54.000 0.069 0.000 0.829 149 D CB -0.465 40.389 40.800 0.090 0.000 0.961 149 D HN 0.442 nan 8.370 nan 0.000 0.460 150 H N 0.848 119.906 119.070 -0.019 0.000 2.293 150 H HA -0.103 4.462 4.556 0.014 0.000 0.300 150 H C 2.014 177.327 175.328 -0.025 0.000 1.082 150 H CA 2.562 58.596 56.048 -0.024 0.000 1.308 150 H CB -0.282 29.467 29.762 -0.022 0.000 1.375 150 H HN 0.052 nan 8.280 nan 0.000 0.495 151 V N -0.970 118.844 119.914 -0.167 0.000 2.427 151 V HA -0.133 3.997 4.120 0.017 0.000 0.248 151 V C 2.447 178.437 176.094 -0.173 0.000 1.051 151 V CA 1.896 64.070 62.300 -0.210 0.000 1.048 151 V CB -0.824 30.961 31.823 -0.063 0.000 0.666 151 V HN 0.455 nan 8.190 nan 0.000 0.456 152 I N 0.012 120.508 120.570 -0.124 0.000 2.202 152 I HA -0.180 4.000 4.170 0.017 0.000 0.242 152 I C 2.893 178.903 176.117 -0.179 0.000 1.091 152 I CA 1.933 63.153 61.300 -0.132 0.000 1.368 152 I CB -0.414 37.517 38.000 -0.115 0.000 1.058 152 I HN 0.265 nan 8.210 nan 0.000 0.410 153 K N 0.183 120.477 120.400 -0.177 0.000 2.057 153 K HA -0.152 4.178 4.320 0.017 0.000 0.207 153 K C 2.122 178.620 176.600 -0.169 0.000 1.049 153 K CA 1.929 58.110 56.287 -0.177 0.000 0.931 153 K CB -0.307 32.124 32.500 -0.115 0.000 0.714 153 K HN 0.316 nan 8.250 nan 0.000 0.440 154 T N 1.142 115.566 114.554 -0.217 0.000 2.708 154 T HA -0.173 4.187 4.350 0.017 0.000 0.266 154 T C 1.978 176.596 174.700 -0.137 0.000 1.037 154 T CA 1.467 63.449 62.100 -0.197 0.000 1.146 154 T CB -0.302 68.381 68.868 -0.310 0.000 0.865 154 T HN 0.339 nan 8.240 nan 0.000 0.435 155 A N 1.372 124.111 122.820 -0.135 0.000 1.883 155 A HA -0.060 4.270 4.320 0.017 0.000 0.217 155 A C 2.334 179.863 177.584 -0.093 0.000 1.186 155 A CA 1.431 53.410 52.037 -0.097 0.000 0.624 155 A CB -0.964 17.989 19.000 -0.079 0.000 0.822 155 A HN 0.489 nan 8.150 nan 0.000 0.444 156 L N -1.401 119.750 121.223 -0.121 0.000 2.083 156 L HA -0.159 4.191 4.340 0.017 0.000 0.209 156 L C 2.838 179.668 176.870 -0.065 0.000 1.083 156 L CA 1.739 56.513 54.840 -0.110 0.000 0.752 156 L CB -0.467 41.451 42.059 -0.235 0.000 0.899 156 L HN 0.489 nan 8.230 nan 0.000 0.433 157 R N 0.083 120.540 120.500 -0.072 0.000 2.062 157 R HA -0.106 4.244 4.340 0.017 0.000 0.226 157 R C 2.015 178.297 176.300 -0.030 0.000 1.125 157 R CA 1.079 57.158 56.100 -0.035 0.000 0.966 157 R CB 0.140 30.423 30.300 -0.029 0.000 0.861 157 R HN 0.263 nan 8.270 nan 0.000 0.433 158 E N 0.823 120.990 120.200 -0.054 0.000 2.371 158 E HA -0.034 4.326 4.350 0.017 0.000 0.194 158 E C -0.094 176.450 176.600 -0.093 0.000 1.012 158 E CA 0.217 56.577 56.400 -0.067 0.000 0.860 158 E CB 0.310 29.962 29.700 -0.080 0.000 0.811 158 E HN 0.131 nan 8.360 nan 0.000 0.502 159 K N 1.192 121.542 120.400 -0.083 0.000 3.244 159 K HA -0.139 4.191 4.320 0.017 0.000 0.270 159 K C -0.290 176.222 176.600 -0.148 0.000 1.016 159 K CA 0.701 56.934 56.287 -0.089 0.000 0.754 159 K CB -1.295 31.161 32.500 -0.074 0.000 1.326 159 K HN 0.089 nan 8.250 nan 0.000 0.465 160 K N -0.751 119.559 120.400 -0.151 0.000 2.512 160 K HA 0.534 4.864 4.320 0.017 0.000 0.263 160 K C -2.647 173.908 176.600 -0.076 0.000 0.966 160 K CA -2.131 54.029 56.287 -0.211 0.000 0.851 160 K CB 2.011 34.319 32.500 -0.319 0.000 1.395 160 K HN -0.184 nan 8.250 nan 0.000 0.440 161 P HA 0.230 nan 4.420 nan 0.000 0.274 161 P C -0.445 176.892 177.300 0.061 0.000 1.237 161 P CA -0.524 62.599 63.100 0.038 0.000 0.793 161 P CB 0.692 32.429 31.700 0.062 0.000 0.977 162 V N -1.402 118.546 119.914 0.057 0.000 3.160 162 V HA 0.673 4.803 4.120 0.017 0.000 0.310 162 V C -1.603 174.572 176.094 0.135 0.000 1.181 162 V CA -1.117 61.225 62.300 0.071 0.000 1.047 162 V CB 2.056 33.883 31.823 0.006 0.000 1.068 162 V HN 0.526 nan 8.190 nan 0.000 0.441 163 Y N 1.367 121.669 120.300 0.003 0.000 2.391 163 Y HA 0.829 5.400 4.550 0.036 0.000 0.341 163 Y C -1.365 174.547 175.900 0.020 0.000 0.965 163 Y CA -0.984 57.132 58.100 0.027 0.000 1.067 163 Y CB 1.883 40.360 38.460 0.028 0.000 1.199 163 Y HN 0.856 nan 8.280 nan 0.000 0.450 164 L N 6.455 127.329 121.223 -0.582 0.000 2.410 164 L HA 0.468 4.818 4.340 0.017 0.000 0.270 164 L C -1.298 175.123 176.870 -0.747 0.000 0.983 164 L CA -0.774 53.766 54.840 -0.501 0.000 0.822 164 L CB 2.298 44.211 42.059 -0.243 0.000 1.285 164 L HN 0.791 nan 8.230 nan 0.000 0.409 165 E N 4.255 124.140 120.200 -0.525 0.000 2.238 165 E HA 0.701 5.061 4.350 0.017 0.000 0.267 165 E C -1.350 175.129 176.600 -0.201 0.000 0.887 165 E CA -0.813 55.403 56.400 -0.306 0.000 0.769 165 E CB 2.781 32.426 29.700 -0.092 0.000 1.187 165 E HN 0.456 nan 8.360 nan 0.000 0.416 166 I N 2.016 122.511 120.570 -0.126 0.000 2.468 166 I HA 0.381 4.561 4.170 0.017 0.000 0.285 166 I C -0.087 176.007 176.117 -0.039 0.000 1.039 166 I CA -1.150 60.092 61.300 -0.097 0.000 1.074 166 I CB 1.900 39.858 38.000 -0.069 0.000 1.228 166 I HN 0.783 nan 8.210 nan 0.000 0.436 167 A N 4.293 127.104 122.820 -0.016 0.000 2.584 167 A HA -0.036 4.294 4.320 0.017 0.000 0.239 167 A C 1.488 179.102 177.584 0.050 0.000 1.043 167 A CA 0.195 52.260 52.037 0.048 0.000 0.756 167 A CB -0.023 19.055 19.000 0.129 0.000 0.963 167 A HN 1.129 nan 8.150 nan 0.000 0.511 168 C N 1.877 121.223 119.300 0.076 0.000 2.419 168 C HA -0.077 4.393 4.460 0.017 0.000 0.281 168 C C 1.675 176.717 174.990 0.087 0.000 1.336 168 C CA 0.846 59.934 59.018 0.117 0.000 1.770 168 C CB -1.310 26.570 27.740 0.233 0.000 1.929 168 C HN 0.902 nan 8.230 nan 0.000 0.509 169 N N 2.254 121.001 118.700 0.077 0.000 2.322 169 N HA 0.043 4.793 4.740 0.017 0.000 0.194 169 N C 1.068 176.607 175.510 0.048 0.000 1.126 169 N CA 0.759 53.845 53.050 0.061 0.000 0.845 169 N CB -0.686 37.837 38.487 0.061 0.000 0.976 169 N HN 0.863 nan 8.380 nan 0.000 0.475 170 I N -4.894 115.702 120.570 0.043 0.000 4.227 170 I HA 0.480 4.660 4.170 0.017 0.000 0.334 170 I C 1.605 177.736 176.117 0.023 0.000 1.341 170 I CA -0.365 60.953 61.300 0.030 0.000 1.123 170 I CB 0.268 38.283 38.000 0.025 0.000 1.097 170 I HN -0.057 nan 8.210 nan 0.000 0.399 171 A N 1.123 123.959 122.820 0.027 0.000 2.019 171 A HA -0.083 4.247 4.320 0.017 0.000 0.219 171 A C 2.258 179.861 177.584 0.030 0.000 1.164 171 A CA 2.004 54.056 52.037 0.026 0.000 0.644 171 A CB -0.555 18.463 19.000 0.030 0.000 0.805 171 A HN 0.473 nan 8.150 nan 0.000 0.449 172 S N -0.800 114.917 115.700 0.030 0.000 2.556 172 S HA 0.325 4.805 4.470 0.017 0.000 0.216 172 S C 0.566 175.182 174.600 0.027 0.000 0.970 172 S CA -0.223 57.993 58.200 0.028 0.000 0.912 172 S CB -0.236 62.978 63.200 0.023 0.000 0.790 172 S HN 0.516 nan 8.310 nan 0.000 0.504 173 M N 2.544 122.160 119.600 0.027 0.000 2.274 173 M HA 0.311 4.802 4.480 0.017 0.000 0.344 173 M C -2.578 173.740 176.300 0.030 0.000 1.161 173 M CA -2.106 53.208 55.300 0.024 0.000 1.126 173 M CB 0.358 32.969 32.600 0.019 0.000 1.522 173 M HN -0.196 nan 8.290 nan 0.000 0.461 174 P HA 0.106 nan 4.420 nan 0.000 0.268 174 P C -1.050 176.272 177.300 0.037 0.000 1.205 174 P CA -0.432 62.695 63.100 0.045 0.000 0.771 174 P CB 0.389 32.110 31.700 0.036 0.000 0.858 175 C N 0.050 119.386 119.300 0.061 0.000 3.336 175 C HA 0.876 5.346 4.460 0.017 0.000 0.339 175 C C 0.129 175.159 174.990 0.065 0.000 1.468 175 C CA -1.115 57.913 59.018 0.017 0.000 1.287 175 C CB 0.968 28.669 27.740 -0.065 0.000 1.682 175 C HN 0.664 nan 8.230 nan 0.000 0.451 176 A N 0.673 123.502 122.820 0.015 0.000 2.475 176 A HA 0.558 4.888 4.320 0.017 0.000 0.239 176 A C 0.609 178.291 177.584 0.164 0.000 1.087 176 A CA 0.566 52.642 52.037 0.065 0.000 0.779 176 A CB -0.500 18.513 19.000 0.021 0.000 1.036 176 A HN 2.420 nan 8.150 nan 0.000 0.506 177 A N 1.549 124.435 122.820 0.110 0.000 2.302 177 A HA 0.691 5.021 4.320 0.017 0.000 0.285 177 A C -2.421 175.078 177.584 -0.142 0.000 1.105 177 A CA -1.532 50.433 52.037 -0.119 0.000 0.816 177 A CB -0.244 18.741 19.000 -0.024 0.000 1.067 177 A HN 0.652 nan 8.150 nan 0.000 0.489 178 P HA 0.378 nan 4.420 nan 0.000 0.279 178 P C 0.456 177.597 177.300 -0.264 0.000 1.239 178 P CA 0.054 62.844 63.100 -0.518 0.000 0.789 178 P CB 1.046 32.182 31.700 -0.941 0.000 0.933 179 G N 2.772 111.488 108.800 -0.139 0.000 2.508 179 G HA2 0.414 4.384 3.960 0.017 0.000 0.278 179 G HA3 0.414 4.384 3.960 0.017 0.000 0.278 179 G C -2.405 172.446 174.900 -0.082 0.000 1.389 179 G CA -1.273 43.779 45.100 -0.080 0.000 1.050 179 G HN 0.330 nan 8.290 nan 0.000 0.522 180 P HA 0.225 nan 4.420 nan 0.000 0.267 180 P C 0.638 177.932 177.300 -0.010 0.000 1.200 180 P CA 0.404 63.490 63.100 -0.023 0.000 0.772 180 P CB 1.016 32.712 31.700 -0.005 0.000 0.855 181 A N 2.636 125.464 122.820 0.013 0.000 1.940 181 A HA -0.195 4.135 4.320 0.017 0.000 0.219 181 A C 2.130 179.810 177.584 0.160 0.000 1.176 181 A CA 2.161 54.241 52.037 0.073 0.000 0.631 181 A CB -1.701 17.362 19.000 0.105 0.000 0.814 181 A HN 0.624 nan 8.150 nan 0.000 0.446 182 S N 0.399 116.171 115.700 0.120 0.000 2.420 182 S HA -0.087 4.393 4.470 0.017 0.000 0.237 182 S C 1.990 176.674 174.600 0.139 0.000 1.023 182 S CA 1.348 59.635 58.200 0.145 0.000 0.991 182 S CB -0.760 62.475 63.200 0.058 0.000 0.792 182 S HN 0.973 nan 8.310 nan 0.000 0.488 183 A N 1.949 124.811 122.820 0.069 0.000 1.978 183 A HA 0.102 4.432 4.320 0.017 0.000 0.220 183 A C 2.228 179.814 177.584 0.002 0.000 1.170 183 A CA 1.388 53.444 52.037 0.032 0.000 0.636 183 A CB -0.779 18.226 19.000 0.007 0.000 0.810 183 A HN 0.585 nan 8.150 nan 0.000 0.448 184 L N -2.567 118.632 121.223 -0.040 0.000 2.313 184 L HA -0.011 4.340 4.340 0.017 0.000 0.214 184 L C 1.702 178.354 176.870 -0.363 0.000 1.119 184 L CA 0.712 55.410 54.840 -0.236 0.000 0.809 184 L CB -0.299 41.527 42.059 -0.388 0.000 0.933 184 L HN 0.382 nan 8.230 nan 0.000 0.449 185 F N -1.063 118.869 119.950 -0.030 0.000 2.749 185 F HA 0.121 4.659 4.527 0.019 0.000 0.300 185 F C 1.067 176.847 175.800 -0.032 0.000 1.103 185 F CA -0.722 57.257 58.000 -0.035 0.000 1.342 185 F CB -0.295 38.681 39.000 -0.040 0.000 1.098 185 F HN -0.020 nan 8.300 nan 0.000 0.586 186 N N 1.846 120.612 118.700 0.110 0.000 2.411 186 N HA -0.002 4.748 4.740 0.017 0.000 0.265 186 N C -0.913 174.623 175.510 0.044 0.000 1.266 186 N CA 0.634 53.724 53.050 0.066 0.000 0.889 186 N CB 0.090 38.603 38.487 0.043 0.000 1.069 186 N HN 0.063 nan 8.380 nan 0.000 0.476 187 D N 0.599 121.026 120.400 0.044 0.000 2.596 187 D HA 0.158 4.808 4.640 0.017 0.000 0.234 187 D C -1.009 175.332 176.300 0.069 0.000 1.181 187 D CA -0.623 53.407 54.000 0.049 0.000 0.856 187 D CB 1.065 41.886 40.800 0.035 0.000 1.498 187 D HN 0.594 nan 8.370 nan 0.000 0.446 188 E N 0.632 120.896 120.200 0.106 0.000 2.415 188 E HA 0.448 4.808 4.350 0.017 0.000 0.262 188 E C -0.520 176.209 176.600 0.216 0.000 1.038 188 E CA -0.696 55.779 56.400 0.124 0.000 0.921 188 E CB 0.830 30.588 29.700 0.097 0.000 0.950 188 E HN 0.347 nan 8.360 nan 0.000 0.438 189 A N 2.977 125.887 122.820 0.150 0.000 2.272 189 A HA 0.286 4.616 4.320 0.017 0.000 0.275 189 A C 0.062 177.759 177.584 0.188 0.000 1.096 189 A CA -0.637 51.505 52.037 0.175 0.000 0.822 189 A CB 0.721 19.773 19.000 0.087 0.000 1.088 189 A HN 0.652 nan 8.150 nan 0.000 0.495 190 S N 0.301 116.132 115.700 0.218 0.000 2.558 190 S HA 0.090 4.570 4.470 0.017 0.000 0.288 190 S C 0.082 174.699 174.600 0.028 0.000 1.318 190 S CA 0.115 58.354 58.200 0.065 0.000 1.056 190 S CB 0.167 63.418 63.200 0.085 0.000 0.853 190 S HN 0.739 nan 8.310 nan 0.000 0.505 191 D N 1.276 121.672 120.400 -0.007 0.000 2.401 191 D HA 0.065 4.715 4.640 0.017 0.000 0.254 191 D C 1.034 177.341 176.300 0.012 0.000 1.192 191 D CA 0.017 54.022 54.000 0.008 0.000 0.885 191 D CB 0.683 41.487 40.800 0.007 0.000 1.147 191 D HN 0.507 nan 8.370 nan 0.000 0.478 192 E N 3.654 123.864 120.200 0.016 0.000 2.058 192 E HA -0.201 4.159 4.350 0.017 0.000 0.194 192 E C 1.811 178.414 176.600 0.006 0.000 0.997 192 E CA 1.820 58.227 56.400 0.011 0.000 0.801 192 E CB -0.337 29.370 29.700 0.012 0.000 0.746 192 E HN 0.582 nan 8.360 nan 0.000 0.450 193 A N -0.234 122.595 122.820 0.015 0.000 1.902 193 A HA -0.177 4.153 4.320 0.017 0.000 0.217 193 A C 2.438 180.036 177.584 0.023 0.000 1.181 193 A CA 2.013 54.063 52.037 0.021 0.000 0.623 193 A CB -0.730 18.291 19.000 0.034 0.000 0.818 193 A HN 0.293 nan 8.150 nan 0.000 0.443 194 S N -0.553 115.170 115.700 0.038 0.000 2.368 194 S HA -0.116 4.364 4.470 0.017 0.000 0.224 194 S C 1.873 176.419 174.600 -0.090 0.000 1.029 194 S CA 1.321 59.557 58.200 0.060 0.000 0.988 194 S CB -0.447 62.816 63.200 0.104 0.000 0.838 194 S HN 0.522 nan 8.310 nan 0.000 0.462 195 L N 3.003 124.195 121.223 -0.052 0.000 2.012 195 L HA -0.099 4.251 4.340 0.017 0.000 0.210 195 L C 1.710 178.527 176.870 -0.088 0.000 1.073 195 L CA 1.819 56.627 54.840 -0.053 0.000 0.748 195 L CB -1.020 41.038 42.059 -0.003 0.000 0.891 195 L HN 0.149 nan 8.230 nan 0.000 0.431 196 N N 0.170 118.827 118.700 -0.071 0.000 2.120 196 N HA -0.131 4.619 4.740 0.017 0.000 0.188 196 N C 1.815 177.252 175.510 -0.122 0.000 1.024 196 N CA 1.632 54.640 53.050 -0.071 0.000 0.852 196 N CB -0.457 38.009 38.487 -0.035 0.000 1.003 196 N HN 0.554 nan 8.380 nan 0.000 0.424 197 A N 1.006 123.725 122.820 -0.168 0.000 1.930 197 A HA 0.054 4.384 4.320 0.017 0.000 0.217 197 A C 2.373 179.598 177.584 -0.598 0.000 1.175 197 A CA 1.807 53.706 52.037 -0.230 0.000 0.627 197 A CB -0.709 18.274 19.000 -0.029 0.000 0.815 197 A HN 0.317 nan 8.150 nan 0.000 0.443 198 A N -0.570 121.674 122.820 -0.960 0.000 1.902 198 A HA 0.014 4.344 4.320 0.017 0.000 0.217 198 A C 2.227 179.673 177.584 -0.230 0.000 1.181 198 A CA 1.749 53.189 52.037 -0.994 0.000 0.623 198 A CB -0.881 17.669 19.000 -0.751 0.000 0.818 198 A HN 0.363 nan 8.150 nan 0.000 0.443 199 V N -0.126 119.727 119.914 -0.103 0.000 2.295 199 V HA -0.227 3.903 4.120 0.017 0.000 0.246 199 V C 2.608 178.676 176.094 -0.043 0.000 1.049 199 V CA 2.403 64.672 62.300 -0.053 0.000 1.024 199 V CB -0.678 31.084 31.823 -0.100 0.000 0.648 199 V HN 0.653 nan 8.190 nan 0.000 0.447 200 E N 0.219 120.383 120.200 -0.059 0.000 2.077 200 E HA -0.201 4.159 4.350 0.017 0.000 0.193 200 E C 2.229 178.845 176.600 0.027 0.000 0.989 200 E CA 1.233 57.625 56.400 -0.014 0.000 0.800 200 E CB -0.198 29.495 29.700 -0.012 0.000 0.746 200 E HN 0.508 nan 8.360 nan 0.000 0.452 201 E N -0.497 119.714 120.200 0.019 0.000 2.150 201 E HA -0.110 4.250 4.350 0.017 0.000 0.193 201 E C 2.059 178.744 176.600 0.141 0.000 0.985 201 E CA 1.390 57.852 56.400 0.104 0.000 0.814 201 E CB -0.322 29.481 29.700 0.170 0.000 0.752 201 E HN 0.312 nan 8.360 nan 0.000 0.466 202 T N 1.868 116.488 114.554 0.111 0.000 2.777 202 T HA -0.056 4.304 4.350 0.017 0.000 0.266 202 T C 2.158 176.968 174.700 0.183 0.000 1.040 202 T CA 0.687 62.886 62.100 0.164 0.000 1.141 202 T CB -0.187 68.770 68.868 0.149 0.000 0.868 202 T HN 0.096 nan 8.240 nan 0.000 0.444 203 L N 0.431 121.721 121.223 0.113 0.000 2.046 203 L HA -0.115 4.235 4.340 0.017 0.000 0.208 203 L C 2.649 179.582 176.870 0.105 0.000 1.077 203 L CA 1.456 56.354 54.840 0.095 0.000 0.747 203 L CB -0.510 41.581 42.059 0.054 0.000 0.896 203 L HN 0.210 nan 8.230 nan 0.000 0.432 204 K N -0.579 119.890 120.400 0.116 0.000 2.097 204 K HA -0.202 4.128 4.320 0.017 0.000 0.206 204 K C 2.014 178.699 176.600 0.143 0.000 1.049 204 K CA 1.458 57.812 56.287 0.112 0.000 0.933 204 K CB -0.219 32.350 32.500 0.115 0.000 0.717 204 K HN 0.080 nan 8.250 nan 0.000 0.442 205 F N 1.645 121.626 119.950 0.051 0.000 2.146 205 F HA -0.072 4.466 4.527 0.018 0.000 0.298 205 F C 1.664 177.492 175.800 0.046 0.000 1.096 205 F CA 1.121 59.152 58.000 0.052 0.000 1.275 205 F CB 0.045 39.084 39.000 0.065 0.000 1.008 205 F HN -0.053 nan 8.300 nan 0.000 0.480 206 I N -1.988 118.638 120.570 0.092 0.000 3.812 206 I HA 0.342 4.522 4.170 0.017 0.000 0.320 206 I C 1.887 177.990 176.117 -0.024 0.000 1.276 206 I CA 0.630 61.929 61.300 -0.003 0.000 1.164 206 I CB -0.849 37.221 38.000 0.117 0.000 1.009 206 I HN 0.053 nan 8.210 nan 0.000 0.431 207 A N 2.487 125.297 122.820 -0.016 0.000 1.873 207 A HA -0.194 4.136 4.320 0.017 0.000 0.218 207 A C 1.696 179.259 177.584 -0.034 0.000 1.193 207 A CA 1.837 53.867 52.037 -0.011 0.000 0.629 207 A CB -0.777 18.223 19.000 0.000 0.000 0.826 207 A HN 0.686 nan 8.150 nan 0.000 0.447 208 N N -0.289 118.369 118.700 -0.069 0.000 2.453 208 N HA 0.194 4.944 4.740 0.017 0.000 0.270 208 N C -0.900 174.551 175.510 -0.099 0.000 1.195 208 N CA -0.061 52.947 53.050 -0.070 0.000 0.902 208 N CB 0.439 38.889 38.487 -0.063 0.000 1.186 208 N HN 0.329 nan 8.380 nan 0.000 0.510 209 R N 0.527 120.965 120.500 -0.103 0.000 2.487 209 R HA 0.088 4.438 4.340 0.017 0.000 0.288 209 R C -0.216 176.053 176.300 -0.051 0.000 1.394 209 R CA -0.393 55.644 56.100 -0.107 0.000 1.155 209 R CB 1.241 31.431 30.300 -0.184 0.000 1.156 209 R HN 0.039 nan 8.270 nan 0.000 0.553 210 D N 2.013 122.392 120.400 -0.035 0.000 2.149 210 D HA -0.078 4.572 4.640 0.017 0.000 0.201 210 D C -0.140 176.159 176.300 -0.003 0.000 0.972 210 D CA 1.197 55.191 54.000 -0.011 0.000 0.835 210 D CB 0.527 41.326 40.800 -0.002 0.000 0.966 210 D HN 0.166 nan 8.370 nan 0.000 0.476 211 K N 0.570 120.959 120.400 -0.017 0.000 2.127 211 K HA 0.237 4.567 4.320 0.017 0.000 0.261 211 K C -0.988 175.611 176.600 -0.002 0.000 1.129 211 K CA -0.267 56.012 56.287 -0.014 0.000 0.993 211 K CB 1.453 33.913 32.500 -0.066 0.000 1.410 211 K HN -0.056 nan 8.250 nan 0.000 0.380 212 V N 2.645 122.570 119.914 0.020 0.000 2.350 212 V HA 0.361 4.491 4.120 0.017 0.000 0.276 212 V C 0.124 176.239 176.094 0.035 0.000 1.028 212 V CA -0.845 61.481 62.300 0.044 0.000 0.860 212 V CB 1.194 33.054 31.823 0.062 0.000 0.990 212 V HN 0.695 nan 8.190 nan 0.000 0.453 213 A N 5.019 127.866 122.820 0.045 0.000 2.312 213 A HA 0.849 5.179 4.320 0.017 0.000 0.326 213 A C -0.582 177.031 177.584 0.047 0.000 1.172 213 A CA -0.541 51.510 52.037 0.024 0.000 0.821 213 A CB 1.444 20.455 19.000 0.018 0.000 1.166 213 A HN 0.626 nan 8.150 nan 0.000 0.493 214 V N 2.621 122.539 119.914 0.007 0.000 2.398 214 V HA 0.392 4.522 4.120 0.017 0.000 0.286 214 V C -0.685 175.402 176.094 -0.012 0.000 1.026 214 V CA -0.416 61.908 62.300 0.041 0.000 0.868 214 V CB 1.206 33.048 31.823 0.031 0.000 0.982 214 V HN 0.745 nan 8.190 nan 0.000 0.443 215 L N 6.690 127.935 121.223 0.036 0.000 2.294 215 L HA 0.566 4.916 4.340 0.017 0.000 0.283 215 L C -0.302 176.574 176.870 0.010 0.000 1.015 215 L CA 0.048 54.898 54.840 0.018 0.000 0.831 215 L CB 1.583 43.689 42.059 0.079 0.000 1.217 215 L HN 0.453 nan 8.230 nan 0.000 0.420 216 V N 5.397 125.295 119.914 -0.025 0.000 2.432 216 V HA 0.611 4.741 4.120 0.017 0.000 0.271 216 V C 0.976 177.058 176.094 -0.021 0.000 1.046 216 V CA 0.006 62.314 62.300 0.012 0.000 0.945 216 V CB 0.682 32.532 31.823 0.045 0.000 0.992 216 V HN 0.889 nan 8.190 nan 0.000 0.471 217 G N 2.672 111.466 108.800 -0.011 0.000 2.521 217 G HA2 0.432 4.403 3.960 0.017 0.000 0.323 217 G HA3 0.432 4.403 3.960 0.017 0.000 0.323 217 G C 0.834 175.739 174.900 0.007 0.000 1.211 217 G CA 0.160 45.209 45.100 -0.086 0.000 0.979 217 G HN 0.796 nan 8.290 nan 0.000 0.490 218 S N -1.254 114.399 115.700 -0.079 0.000 2.607 218 S HA 0.041 4.521 4.470 0.017 0.000 0.224 218 S C 1.309 176.031 174.600 0.204 0.000 0.969 218 S CA 0.405 58.609 58.200 0.008 0.000 0.927 218 S CB 0.059 63.160 63.200 -0.165 0.000 0.772 218 S HN 0.507 nan 8.310 nan 0.000 0.533 219 K N 0.216 120.672 120.400 0.093 0.000 2.372 219 K HA 0.349 4.679 4.320 0.017 0.000 0.200 219 K C 1.168 177.791 176.600 0.038 0.000 1.022 219 K CA -0.182 56.138 56.287 0.055 0.000 1.125 219 K CB 0.040 32.533 32.500 -0.011 0.000 0.855 219 K HN 0.180 nan 8.250 nan 0.000 0.524 220 L N 1.438 122.718 121.223 0.094 0.000 2.083 220 L HA -0.127 4.223 4.340 0.017 0.000 0.209 220 L C 2.301 179.081 176.870 -0.149 0.000 1.083 220 L CA 1.724 56.571 54.840 0.012 0.000 0.752 220 L CB -0.199 41.926 42.059 0.110 0.000 0.899 220 L HN 0.097 nan 8.230 nan 0.000 0.433 221 R N -0.804 119.473 120.500 -0.372 0.000 2.075 221 R HA -0.096 4.254 4.340 0.017 0.000 0.232 221 R C 2.166 178.347 176.300 -0.198 0.000 1.126 221 R CA 1.177 57.023 56.100 -0.424 0.000 0.963 221 R CB -0.339 29.535 30.300 -0.711 0.000 0.858 221 R HN 0.426 nan 8.270 nan 0.000 0.435 222 A N 0.658 123.405 122.820 -0.122 0.000 1.978 222 A HA -0.081 4.249 4.320 0.017 0.000 0.220 222 A C 2.184 179.735 177.584 -0.056 0.000 1.170 222 A CA 1.630 53.625 52.037 -0.070 0.000 0.636 222 A CB -0.573 18.398 19.000 -0.047 0.000 0.810 222 A HN 0.521 nan 8.150 nan 0.000 0.448 223 A N -1.527 121.262 122.820 -0.051 0.000 2.208 223 A HA 0.405 4.735 4.320 0.017 0.000 0.209 223 A C 1.762 179.321 177.584 -0.042 0.000 1.161 223 A CA 1.116 53.138 52.037 -0.025 0.000 0.782 223 A CB -1.055 17.943 19.000 -0.002 0.000 0.816 223 A HN 1.875 nan 8.150 nan 0.000 0.477 224 G N -1.663 107.092 108.800 -0.074 0.000 2.305 224 G HA2 -0.017 3.953 3.960 0.017 0.000 0.287 224 G HA3 -0.017 3.953 3.960 0.017 0.000 0.287 224 G C 0.624 175.485 174.900 -0.066 0.000 1.036 224 G CA 0.450 45.501 45.100 -0.082 0.000 0.887 224 G HN 1.567 nan 8.290 nan 0.000 0.505 225 A N -1.146 121.640 122.820 -0.056 0.000 2.564 225 A HA 0.599 4.929 4.320 0.017 0.000 0.279 225 A C 1.448 179.029 177.584 -0.005 0.000 1.232 225 A CA 1.024 53.051 52.037 -0.017 0.000 0.950 225 A CB 0.192 19.201 19.000 0.016 0.000 1.138 225 A HN 0.492 nan 8.150 nan 0.000 0.526 226 E N 0.283 120.454 120.200 -0.050 0.000 2.051 226 E HA -0.235 4.125 4.350 0.017 0.000 0.192 226 E C 1.780 178.366 176.600 -0.024 0.000 0.991 226 E CA 1.475 57.852 56.400 -0.038 0.000 0.799 226 E CB -0.018 29.614 29.700 -0.114 0.000 0.748 226 E HN 0.791 nan 8.360 nan 0.000 0.449 227 E N 0.484 120.657 120.200 -0.045 0.000 2.077 227 E HA -0.195 4.165 4.350 0.017 0.000 0.193 227 E C 2.022 178.620 176.600 -0.003 0.000 0.989 227 E CA 0.970 57.343 56.400 -0.044 0.000 0.800 227 E CB -0.062 29.608 29.700 -0.051 0.000 0.746 227 E HN 0.221 nan 8.360 nan 0.000 0.452 228 A N 1.026 123.856 122.820 0.016 0.000 1.969 228 A HA -0.051 4.279 4.320 0.017 0.000 0.218 228 A C 2.334 179.989 177.584 0.119 0.000 1.169 228 A CA 1.544 53.609 52.037 0.047 0.000 0.635 228 A CB -0.581 18.437 19.000 0.030 0.000 0.810 228 A HN 0.408 nan 8.150 nan 0.000 0.445 229 A N -0.501 122.407 122.820 0.147 0.000 1.933 229 A HA 0.025 4.355 4.320 0.017 0.000 0.218 229 A C 2.179 179.967 177.584 0.341 0.000 1.175 229 A CA 1.723 53.928 52.037 0.280 0.000 0.628 229 A CB -0.737 18.447 19.000 0.307 0.000 0.814 229 A HN 0.370 nan 8.150 nan 0.000 0.444 230 V N 0.255 120.268 119.914 0.165 0.000 2.358 230 V HA -0.232 3.898 4.120 0.017 0.000 0.246 230 V C 2.407 178.550 176.094 0.082 0.000 1.047 230 V CA 2.117 64.454 62.300 0.063 0.000 1.035 230 V CB -0.635 31.098 31.823 -0.150 0.000 0.658 230 V HN 0.502 nan 8.190 nan 0.000 0.452 231 K N -0.459 119.985 120.400 0.074 0.000 2.057 231 K HA -0.200 4.130 4.320 0.017 0.000 0.207 231 K C 2.152 178.806 176.600 0.090 0.000 1.049 231 K CA 1.856 58.181 56.287 0.062 0.000 0.931 231 K CB -0.419 32.112 32.500 0.052 0.000 0.714 231 K HN 0.474 nan 8.250 nan 0.000 0.440 232 F N 1.783 121.734 119.950 0.001 0.000 2.134 232 F HA -0.141 4.397 4.527 0.017 0.000 0.299 232 F C 2.143 177.923 175.800 -0.032 0.000 1.097 232 F CA 1.355 59.341 58.000 -0.025 0.000 1.264 232 F CB -0.444 38.540 39.000 -0.027 0.000 1.001 232 F HN -0.052 nan 8.300 nan 0.000 0.479 233 A N -0.192 122.465 122.820 -0.273 0.000 1.968 233 A HA -0.098 4.233 4.320 0.017 0.000 0.217 233 A C 1.916 179.176 177.584 -0.540 0.000 1.169 233 A CA 1.560 53.312 52.037 -0.476 0.000 0.638 233 A CB -0.880 18.077 19.000 -0.072 0.000 0.812 233 A HN 0.415 nan 8.150 nan 0.000 0.446 234 D N 0.374 120.630 120.400 -0.240 0.000 2.117 234 D HA -0.061 4.589 4.640 0.017 0.000 0.197 234 D C 2.195 178.402 176.300 -0.155 0.000 0.987 234 D CA 1.539 55.467 54.000 -0.120 0.000 0.829 234 D CB -0.345 40.480 40.800 0.042 0.000 0.961 234 D HN 0.417 nan 8.370 nan 0.000 0.460 235 A N 0.399 123.116 122.820 -0.171 0.000 1.930 235 A HA -0.088 4.243 4.320 0.017 0.000 0.217 235 A C 2.150 179.614 177.584 -0.201 0.000 1.175 235 A CA 0.835 52.793 52.037 -0.132 0.000 0.627 235 A CB -0.599 18.361 19.000 -0.067 0.000 0.815 235 A HN 0.242 nan 8.150 nan 0.000 0.443 236 L N -0.727 120.255 121.223 -0.401 0.000 2.072 236 L HA 0.179 4.530 4.340 0.017 0.000 0.205 236 L C 1.724 178.438 176.870 -0.260 0.000 1.079 236 L CA 2.042 56.649 54.840 -0.389 0.000 0.752 236 L CB -0.533 41.102 42.059 -0.706 0.000 0.906 236 L HN 0.735 nan 8.230 nan 0.000 0.436 237 G N -1.383 107.207 108.800 -0.350 0.000 2.153 237 G HA2 -0.242 3.729 3.960 0.017 0.000 0.252 237 G HA3 -0.242 3.729 3.960 0.017 0.000 0.252 237 G C 0.644 175.514 174.900 -0.051 0.000 0.994 237 G CA 0.300 45.312 45.100 -0.146 0.000 0.698 237 G HN 0.867 nan 8.290 nan 0.000 0.521 238 G N -0.689 108.006 108.800 -0.175 0.000 2.535 238 G HA2 0.784 4.754 3.960 0.017 0.000 0.303 238 G HA3 0.784 4.754 3.960 0.017 0.000 0.303 238 G C 0.435 175.316 174.900 -0.031 0.000 1.237 238 G CA 0.224 45.282 45.100 -0.071 0.000 0.986 238 G HN 1.502 nan 8.290 nan 0.000 0.494 239 A N -0.984 121.826 122.820 -0.016 0.000 2.401 239 A HA 0.548 4.879 4.320 0.017 0.000 0.259 239 A C -0.278 177.231 177.584 -0.125 0.000 1.103 239 A CA -0.207 51.794 52.037 -0.060 0.000 0.789 239 A CB 0.648 19.606 19.000 -0.070 0.000 1.035 239 A HN 0.822 nan 8.150 nan 0.000 0.491 240 V N 1.804 121.608 119.914 -0.184 0.000 2.444 240 V HA 0.675 4.805 4.120 0.017 0.000 0.294 240 V C 0.370 176.279 176.094 -0.308 0.000 1.022 240 V CA -0.135 61.997 62.300 -0.280 0.000 0.850 240 V CB 1.156 32.659 31.823 -0.534 0.000 0.992 240 V HN 1.221 nan 8.190 nan 0.000 0.426 241 A N 3.220 125.891 122.820 -0.249 0.000 2.374 241 A HA 0.921 5.251 4.320 0.017 0.000 0.317 241 A C 0.074 177.596 177.584 -0.104 0.000 1.094 241 A CA -0.551 51.341 52.037 -0.242 0.000 0.765 241 A CB 1.672 20.547 19.000 -0.207 0.000 1.268 241 A HN 0.881 nan 8.150 nan 0.000 0.438 242 T N 0.183 114.723 114.554 -0.023 0.000 2.867 242 T HA 0.627 4.987 4.350 0.017 0.000 0.282 242 T C 0.298 174.917 174.700 -0.135 0.000 1.000 242 T CA -0.539 61.540 62.100 -0.036 0.000 1.042 242 T CB 0.535 69.418 68.868 0.026 0.000 0.973 242 T HN 0.543 nan 8.240 nan 0.000 0.465 243 M N 2.073 121.564 119.600 -0.182 0.000 2.226 243 M HA 0.345 4.835 4.480 0.017 0.000 0.324 243 M C 1.938 177.953 176.300 -0.476 0.000 1.112 243 M CA -0.548 54.575 55.300 -0.296 0.000 1.176 243 M CB 0.411 32.839 32.600 -0.287 0.000 1.430 243 M HN 0.952 nan 8.290 nan 0.000 0.462 244 A N 1.784 124.117 122.820 -0.811 0.000 1.884 244 A HA -0.188 4.143 4.320 0.017 0.000 0.219 244 A C 2.076 179.144 177.584 -0.860 0.000 1.197 244 A CA 2.473 53.840 52.037 -1.117 0.000 0.637 244 A CB -1.180 16.349 19.000 -2.451 0.000 0.827 244 A HN 0.958 nan 8.150 nan 0.000 0.450 245 A N -1.191 121.138 122.820 -0.819 0.000 2.209 245 A HA 0.421 4.751 4.320 0.017 0.000 0.212 245 A C 1.868 179.089 177.584 -0.604 0.000 1.158 245 A CA 1.323 52.976 52.037 -0.640 0.000 0.742 245 A CB -0.562 18.104 19.000 -0.557 0.000 0.790 245 A HN 1.134 nan 8.150 nan 0.000 0.472 246 A N -0.642 121.807 122.820 -0.618 0.000 2.379 246 A HA 0.352 4.682 4.320 0.017 0.000 0.236 246 A C 0.842 178.008 177.584 -0.696 0.000 1.272 246 A CA -0.170 51.353 52.037 -0.856 0.000 0.886 246 A CB -0.342 18.436 19.000 -0.370 0.000 0.962 246 A HN 0.264 nan 8.150 nan 0.000 0.504 247 K N 1.371 121.497 120.400 -0.457 0.000 2.466 247 K HA 0.142 4.472 4.320 0.017 0.000 0.278 247 K C 1.012 177.476 176.600 -0.227 0.000 1.048 247 K CA 1.283 57.424 56.287 -0.244 0.000 1.088 247 K CB -0.184 32.251 32.500 -0.108 0.000 0.884 247 K HN 1.073 nan 8.250 nan 0.000 0.478 248 S N 2.673 118.324 115.700 -0.081 0.000 2.765 248 S HA -0.150 4.330 4.470 0.017 0.000 0.266 248 S C 0.716 175.461 174.600 0.241 0.000 1.302 248 S CA 0.756 58.972 58.200 0.027 0.000 1.274 248 S CB -2.216 60.990 63.200 0.010 0.000 1.559 248 S HN 0.497 nan 8.310 nan 0.000 0.658 249 F N 1.056 120.983 119.950 -0.039 0.000 2.780 249 F HA 0.591 5.128 4.527 0.016 0.000 0.299 249 F C 0.787 176.621 175.800 0.056 0.000 1.146 249 F CA -0.428 57.569 58.000 -0.004 0.000 1.428 249 F CB -0.278 38.725 39.000 0.006 0.000 1.115 249 F HN 0.511 nan 8.300 nan 0.000 0.583 250 F N 0.474 120.439 119.950 0.025 0.000 2.591 250 F HA 0.520 5.057 4.527 0.016 0.000 0.309 250 F C -2.699 172.957 175.800 -0.240 0.000 1.098 250 F CA -2.898 55.050 58.000 -0.086 0.000 0.937 250 F CB 1.568 40.524 39.000 -0.074 0.000 1.250 250 F HN -0.330 nan 8.300 nan 0.000 0.447 251 P HA 0.146 nan 4.420 nan 0.000 0.266 251 P C -0.304 176.803 177.300 -0.320 0.000 1.215 251 P CA 0.287 63.138 63.100 -0.415 0.000 0.763 251 P CB 0.587 32.012 31.700 -0.459 0.000 0.806 252 E N 1.913 121.934 120.200 -0.297 0.000 2.435 252 E HA -0.104 4.256 4.350 0.017 0.000 0.195 252 E C 0.747 177.375 176.600 0.047 0.000 1.029 252 E CA 0.635 56.868 56.400 -0.279 0.000 0.865 252 E CB 0.122 29.724 29.700 -0.165 0.000 0.833 252 E HN 0.630 nan 8.360 nan 0.000 0.510 253 E N 1.017 121.218 120.200 0.002 0.000 2.478 253 E HA -0.012 4.348 4.350 0.017 0.000 0.194 253 E C 0.624 177.256 176.600 0.053 0.000 1.045 253 E CA -0.256 56.169 56.400 0.041 0.000 0.868 253 E CB 0.125 29.827 29.700 0.004 0.000 0.885 253 E HN 0.091 nan 8.360 nan 0.000 0.505 254 N N 2.368 121.105 118.700 0.062 0.000 2.454 254 N HA -0.036 4.714 4.740 0.017 0.000 0.260 254 N C -1.577 174.012 175.510 0.131 0.000 1.218 254 N CA -0.859 52.255 53.050 0.106 0.000 0.904 254 N CB 1.058 39.654 38.487 0.182 0.000 1.065 254 N HN -0.074 nan 8.380 nan 0.000 0.462 255 P HA -0.062 nan 4.420 nan 0.000 0.234 255 P C 0.290 177.491 177.300 -0.165 0.000 1.167 255 P CA 1.131 64.164 63.100 -0.112 0.000 0.763 255 P CB 0.066 31.634 31.700 -0.219 0.000 0.835 256 H N -2.563 116.600 119.070 0.154 0.000 2.563 256 H HA 0.057 4.623 4.556 0.017 0.000 0.264 256 H C 0.305 175.673 175.328 0.068 0.000 0.957 256 H CA -0.230 55.874 56.048 0.094 0.000 1.173 256 H CB -0.336 29.472 29.762 0.077 0.000 1.420 256 H HN 0.162 nan 8.280 nan 0.000 0.551 257 Y N 2.778 123.153 120.300 0.126 0.000 2.402 257 Y HA 0.086 4.646 4.550 0.017 0.000 0.333 257 Y C 1.383 177.217 175.900 -0.110 0.000 1.076 257 Y CA -0.648 57.461 58.100 0.015 0.000 1.299 257 Y CB 0.326 38.892 38.460 0.177 0.000 1.197 257 Y HN 0.095 nan 8.280 nan 0.000 0.517 258 I N 2.725 122.794 120.570 -0.836 0.000 4.082 258 I HA 0.640 4.820 4.170 0.017 0.000 0.337 258 I C 0.777 176.379 176.117 -0.859 0.000 1.352 258 I CA 0.416 61.161 61.300 -0.924 0.000 1.097 258 I CB -0.036 37.153 38.000 -1.353 0.000 1.048 258 I HN 0.790 nan 8.210 nan 0.000 0.393 259 G N 1.227 109.133 108.800 -1.490 0.000 2.396 259 G HA2 -0.126 3.844 3.960 0.017 0.000 0.254 259 G HA3 -0.126 3.844 3.960 0.017 0.000 0.254 259 G C -0.540 173.836 174.900 -0.873 0.000 1.248 259 G CA -0.369 44.017 45.100 -1.191 0.000 1.033 259 G HN 0.139 nan 8.290 nan 0.000 0.502 260 T N 0.781 114.749 114.554 -0.977 0.000 2.832 260 T HA 0.524 4.884 4.350 0.017 0.000 0.296 260 T C 0.519 175.165 174.700 -0.090 0.000 0.968 260 T CA 0.884 62.749 62.100 -0.391 0.000 1.107 260 T CB 1.311 70.044 68.868 -0.224 0.000 0.916 260 T HN 1.130 nan 8.240 nan 0.000 0.517 261 S N 3.326 119.000 115.700 -0.043 0.000 2.420 261 S HA 0.453 4.933 4.470 0.017 0.000 0.313 261 S C -1.161 173.554 174.600 0.193 0.000 1.079 261 S CA -0.653 57.591 58.200 0.074 0.000 1.104 261 S CB 0.072 63.292 63.200 0.033 0.000 0.969 261 S HN 0.766 nan 8.310 nan 0.000 0.471 262 W N 5.477 126.811 121.300 0.056 0.000 0.969 262 W HA 0.389 5.059 4.660 0.016 0.000 0.317 262 W C 0.530 177.127 176.519 0.128 0.000 0.875 262 W CA -0.332 57.060 57.345 0.078 0.000 1.411 262 W CB -0.050 29.438 29.460 0.046 0.000 1.457 262 W HN 1.117 nan 8.180 nan 0.000 0.491 263 G N 2.386 111.384 108.800 0.331 0.000 2.611 263 G HA2 -0.421 3.549 3.960 0.017 0.000 0.301 263 G HA3 -0.421 3.549 3.960 0.017 0.000 0.301 263 G C 1.049 176.037 174.900 0.146 0.000 1.233 263 G CA 1.098 46.321 45.100 0.205 0.000 0.993 263 G HN 0.586 nan 8.290 nan 0.000 0.553 264 E N 0.382 120.634 120.200 0.087 0.000 2.511 264 E HA 0.171 4.531 4.350 0.017 0.000 0.196 264 E C 1.711 178.339 176.600 0.047 0.000 1.066 264 E CA 1.282 57.717 56.400 0.059 0.000 0.871 264 E CB -0.034 29.683 29.700 0.028 0.000 0.863 264 E HN 1.314 nan 8.360 nan 0.000 0.520 265 V N -1.567 118.373 119.914 0.044 0.000 3.006 265 V HA 0.314 4.444 4.120 0.017 0.000 0.357 265 V C 0.154 176.371 176.094 0.206 0.000 1.377 265 V CA -0.801 61.530 62.300 0.052 0.000 1.198 265 V CB 0.143 31.909 31.823 -0.094 0.000 1.216 265 V HN 0.028 nan 8.190 nan 0.000 0.520 266 S N 0.452 116.295 115.700 0.238 0.000 2.600 266 S HA 0.525 5.005 4.470 0.017 0.000 0.265 266 S C -0.192 174.622 174.600 0.357 0.000 1.325 266 S CA -0.118 58.268 58.200 0.310 0.000 1.002 266 S CB 0.358 63.701 63.200 0.238 0.000 0.921 266 S HN 0.477 nan 8.310 nan 0.000 0.554 267 Y N 1.755 122.127 120.300 0.121 0.000 2.550 267 Y HA 0.177 4.737 4.550 0.017 0.000 0.343 267 Y C -1.935 174.041 175.900 0.126 0.000 1.245 267 Y CA -1.877 56.287 58.100 0.107 0.000 1.462 267 Y CB -0.778 37.726 38.460 0.073 0.000 1.340 267 Y HN 0.398 nan 8.280 nan 0.000 0.604 268 P HA 0.054 nan 4.420 nan 0.000 0.260 268 P C 0.679 178.120 177.300 0.236 0.000 1.172 268 P CA 1.951 65.140 63.100 0.148 0.000 0.760 268 P CB 0.252 31.991 31.700 0.066 0.000 0.773 269 G N 1.664 110.573 108.800 0.183 0.000 2.267 269 G HA2 -0.326 3.644 3.960 0.017 0.000 0.257 269 G HA3 -0.326 3.644 3.960 0.017 0.000 0.257 269 G C 1.030 176.162 174.900 0.387 0.000 0.998 269 G CA 0.306 45.535 45.100 0.214 0.000 0.620 269 G HN 0.407 nan 8.290 nan 0.000 0.529 270 V N 0.819 120.945 119.914 0.353 0.000 2.323 270 V HA -0.061 4.069 4.120 0.017 0.000 0.244 270 V C 2.445 178.656 176.094 0.195 0.000 1.041 270 V CA 2.786 65.229 62.300 0.238 0.000 1.025 270 V CB -0.276 31.623 31.823 0.127 0.000 0.656 270 V HN 0.620 nan 8.190 nan 0.000 0.451 271 E N 0.412 120.724 120.200 0.185 0.000 2.058 271 E HA -0.312 4.048 4.350 0.017 0.000 0.194 271 E C 2.298 178.995 176.600 0.161 0.000 0.997 271 E CA 1.822 58.316 56.400 0.157 0.000 0.801 271 E CB -0.099 29.686 29.700 0.142 0.000 0.746 271 E HN 0.527 nan 8.360 nan 0.000 0.450 272 K N -0.583 119.936 120.400 0.198 0.000 2.097 272 K HA -0.098 4.232 4.320 0.017 0.000 0.205 272 K C 2.058 178.839 176.600 0.302 0.000 1.050 272 K CA 1.689 58.120 56.287 0.238 0.000 0.938 272 K CB 0.023 32.682 32.500 0.265 0.000 0.718 272 K HN 0.106 nan 8.250 nan 0.000 0.442 273 T N 1.256 116.032 114.554 0.371 0.000 2.777 273 T HA -0.114 4.246 4.350 0.017 0.000 0.266 273 T C 1.724 176.492 174.700 0.113 0.000 1.040 273 T CA 1.128 63.440 62.100 0.354 0.000 1.141 273 T CB -0.027 69.098 68.868 0.428 0.000 0.868 273 T HN 0.146 nan 8.240 nan 0.000 0.444 274 M N 1.139 120.802 119.600 0.105 0.000 2.159 274 M HA 0.006 4.496 4.480 0.017 0.000 0.263 274 M C 2.205 178.524 176.300 0.032 0.000 1.063 274 M CA 1.356 56.691 55.300 0.059 0.000 1.110 274 M CB -0.955 31.690 32.600 0.074 0.000 1.374 274 M HN 0.205 nan 8.290 nan 0.000 0.411 275 K N 0.175 120.600 120.400 0.040 0.000 2.155 275 K HA -0.132 4.198 4.320 0.017 0.000 0.203 275 K C 1.512 178.082 176.600 -0.050 0.000 1.052 275 K CA 0.957 57.253 56.287 0.015 0.000 0.948 275 K CB 0.277 32.804 32.500 0.045 0.000 0.728 275 K HN 0.159 nan 8.250 nan 0.000 0.448 276 E N 0.398 120.513 120.200 -0.140 0.000 2.442 276 E HA 0.063 4.423 4.350 0.017 0.000 0.195 276 E C 0.166 176.605 176.600 -0.268 0.000 1.030 276 E CA 0.162 56.374 56.400 -0.314 0.000 0.869 276 E CB 0.228 29.428 29.700 -0.834 0.000 0.857 276 E HN 0.312 nan 8.360 nan 0.000 0.505 277 A N 1.813 124.536 122.820 -0.160 0.000 2.531 277 A HA -0.034 4.296 4.320 0.017 0.000 0.236 277 A C 0.717 178.264 177.584 -0.061 0.000 1.062 277 A CA 0.092 52.074 52.037 -0.092 0.000 0.760 277 A CB 0.283 19.270 19.000 -0.022 0.000 0.995 277 A HN -0.079 nan 8.150 nan 0.000 0.501 278 D N 0.573 120.942 120.400 -0.052 0.000 2.249 278 D HA 0.255 4.905 4.640 0.017 0.000 0.205 278 D C 0.596 176.895 176.300 -0.002 0.000 0.962 278 D CA 1.734 55.706 54.000 -0.048 0.000 0.860 278 D CB 0.146 40.901 40.800 -0.075 0.000 0.955 278 D HN 0.706 nan 8.370 nan 0.000 0.505 279 A N 0.287 123.138 122.820 0.051 0.000 2.488 279 A HA 0.544 4.874 4.320 0.017 0.000 0.298 279 A C -1.168 176.508 177.584 0.153 0.000 1.044 279 A CA -0.555 51.585 52.037 0.172 0.000 0.693 279 A CB 1.977 21.108 19.000 0.219 0.000 1.272 279 A HN -0.102 nan 8.150 nan 0.000 0.402 280 V N 3.505 123.523 119.914 0.174 0.000 2.407 280 V HA 0.365 4.495 4.120 0.017 0.000 0.291 280 V C -0.414 175.770 176.094 0.150 0.000 1.018 280 V CA -0.158 62.223 62.300 0.134 0.000 0.842 280 V CB 1.352 33.238 31.823 0.106 0.000 0.996 280 V HN 0.732 nan 8.190 nan 0.000 0.426 281 I N 4.714 125.379 120.570 0.160 0.000 2.287 281 I HA 0.496 4.676 4.170 0.017 0.000 0.290 281 I C 0.716 176.917 176.117 0.140 0.000 1.069 281 I CA -0.193 61.205 61.300 0.163 0.000 1.237 281 I CB 1.180 39.319 38.000 0.232 0.000 1.418 281 I HN 0.661 nan 8.210 nan 0.000 0.481 282 A N 8.332 131.227 122.820 0.126 0.000 2.269 282 A HA 0.610 4.940 4.320 0.017 0.000 0.302 282 A C -0.186 177.440 177.584 0.070 0.000 1.266 282 A CA -0.433 51.676 52.037 0.121 0.000 0.894 282 A CB 0.150 19.277 19.000 0.212 0.000 1.147 282 A HN 0.739 nan 8.150 nan 0.000 0.537 283 L N 2.789 124.046 121.223 0.056 0.000 2.270 283 L HA 0.487 4.837 4.340 0.017 0.000 0.286 283 L C 1.020 177.897 176.870 0.012 0.000 1.059 283 L CA 0.022 54.890 54.840 0.048 0.000 0.839 283 L CB 0.689 42.800 42.059 0.087 0.000 1.221 283 L HN 1.072 nan 8.230 nan 0.000 0.431 284 A N 3.467 126.278 122.820 -0.015 0.000 2.667 284 A HA -0.115 4.215 4.320 0.017 0.000 0.298 284 A C -2.433 175.090 177.584 -0.102 0.000 1.483 284 A CA -0.459 51.554 52.037 -0.039 0.000 0.738 284 A CB -1.848 17.150 19.000 -0.004 0.000 1.067 284 A HN 0.467 nan 8.150 nan 0.000 0.451 285 P HA 0.534 nan 4.420 nan 0.000 0.279 285 P C -0.331 176.687 177.300 -0.470 0.000 1.252 285 P CA -0.360 62.469 63.100 -0.451 0.000 0.811 285 P CB 1.426 32.628 31.700 -0.830 0.000 1.035 286 V N 2.907 122.517 119.914 -0.506 0.000 2.376 286 V HA 0.298 4.428 4.120 0.017 0.000 0.287 286 V C -0.617 175.253 176.094 -0.375 0.000 1.015 286 V CA -0.288 61.811 62.300 -0.335 0.000 0.834 286 V CB 0.261 31.984 31.823 -0.166 0.000 1.001 286 V HN 0.311 nan 8.190 nan 0.000 0.428 287 F N 5.671 125.655 119.950 0.057 0.000 2.334 287 F HA 0.468 5.005 4.527 0.016 0.000 0.365 287 F C 0.680 176.562 175.800 0.136 0.000 1.124 287 F CA -0.790 57.266 58.000 0.094 0.000 1.166 287 F CB 0.342 39.427 39.000 0.142 0.000 1.355 287 F HN 0.663 nan 8.300 nan 0.000 0.532 288 N N 0.350 119.150 118.700 0.167 0.000 2.815 288 N HA 0.203 4.953 4.740 0.017 0.000 0.315 288 N C 0.639 175.913 175.510 -0.393 0.000 1.320 288 N CA -0.767 52.307 53.050 0.040 0.000 0.846 288 N CB 0.251 38.754 38.487 0.027 0.000 1.344 288 N HN 0.271 nan 8.380 nan 0.000 0.593 289 D N -1.183 118.844 120.400 -0.622 0.000 2.218 289 D HA -0.217 4.433 4.640 0.017 0.000 0.204 289 D C 1.013 177.192 176.300 -0.202 0.000 0.976 289 D CA 1.484 54.902 54.000 -0.969 0.000 0.853 289 D CB -0.408 40.071 40.800 -0.535 0.000 0.939 289 D HN 0.446 nan 8.370 nan 0.000 0.481 290 Y N 1.635 121.883 120.300 -0.086 0.000 2.206 290 Y HA -0.030 4.531 4.550 0.020 0.000 0.292 290 Y C 2.933 179.124 175.900 0.486 0.000 1.123 290 Y CA 0.791 59.083 58.100 0.319 0.000 1.142 290 Y CB -0.754 37.956 38.460 0.418 0.000 1.006 290 Y HN 0.138 nan 8.280 nan 0.000 0.518 291 S N -1.333 114.576 115.700 0.348 0.000 2.489 291 S HA -0.070 4.410 4.470 0.017 0.000 0.228 291 S C 1.519 176.314 174.600 0.326 0.000 0.995 291 S CA 1.006 59.337 58.200 0.219 0.000 0.934 291 S CB -0.923 62.266 63.200 -0.018 0.000 0.771 291 S HN 0.470 nan 8.310 nan 0.000 0.522 292 T N -1.883 112.807 114.554 0.226 0.000 3.145 292 T HA 0.231 4.591 4.350 0.017 0.000 0.255 292 T C 0.335 175.125 174.700 0.151 0.000 1.039 292 T CA 0.275 62.491 62.100 0.192 0.000 0.928 292 T CB -0.780 68.163 68.868 0.125 0.000 1.029 292 T HN 0.276 nan 8.240 nan 0.000 0.554 293 T N 1.936 116.628 114.554 0.229 0.000 3.580 293 T HA -0.064 4.297 4.350 0.017 0.000 0.402 293 T C 1.224 175.849 174.700 -0.124 0.000 0.765 293 T CA 0.868 63.006 62.100 0.064 0.000 2.064 293 T CB -2.191 66.738 68.868 0.103 0.000 1.724 293 T HN 1.733 nan 8.240 nan 0.000 0.719 294 G N 0.680 109.322 108.800 -0.262 0.000 2.246 294 G HA2 -0.281 3.689 3.960 0.017 0.000 0.273 294 G HA3 -0.281 3.689 3.960 0.017 0.000 0.273 294 G C 0.461 175.304 174.900 -0.094 0.000 1.055 294 G CA 0.640 45.565 45.100 -0.292 0.000 0.851 294 G HN 1.367 nan 8.290 nan 0.000 0.500 295 W N -3.010 118.339 121.300 0.080 0.000 3.456 295 W HA -0.323 4.345 4.660 0.014 0.000 0.314 295 W C 1.852 178.397 176.519 0.044 0.000 1.192 295 W CA 1.343 58.726 57.345 0.063 0.000 0.654 295 W CB -2.293 27.192 29.460 0.043 0.000 2.251 295 W HN 1.012 nan 8.180 nan 0.000 1.360 296 T N -4.343 110.319 114.554 0.181 0.000 3.051 296 T HA 0.048 4.408 4.350 0.017 0.000 0.255 296 T C 0.533 175.306 174.700 0.122 0.000 1.085 296 T CA 1.093 63.270 62.100 0.127 0.000 1.109 296 T CB 0.260 69.172 68.868 0.073 0.000 0.921 296 T HN 0.069 nan 8.240 nan 0.000 0.488 297 D N 0.922 121.407 120.400 0.142 0.000 2.483 297 D HA 0.377 5.028 4.640 0.017 0.000 0.281 297 D C -0.895 175.480 176.300 0.124 0.000 1.174 297 D CA -0.705 53.377 54.000 0.137 0.000 0.938 297 D CB -0.360 40.545 40.800 0.175 0.000 1.002 297 D HN 0.429 nan 8.370 nan 0.000 0.501 298 I N 3.266 123.884 120.570 0.080 0.000 2.354 298 I HA 0.343 4.523 4.170 0.017 0.000 0.292 298 I C -1.602 174.463 176.117 -0.087 0.000 0.989 298 I CA -1.990 59.301 61.300 -0.014 0.000 1.188 298 I CB 1.523 39.541 38.000 0.029 0.000 1.342 298 I HN 0.177 nan 8.210 nan 0.000 0.457 299 P HA -0.022 nan 4.420 nan 0.000 0.266 299 P C -0.693 176.543 177.300 -0.106 0.000 1.195 299 P CA -0.156 62.855 63.100 -0.149 0.000 0.768 299 P CB 0.615 32.170 31.700 -0.242 0.000 0.838 300 D N 3.672 124.050 120.400 -0.037 0.000 2.382 300 D HA 0.033 4.684 4.640 0.017 0.000 0.259 300 D C -1.466 174.829 176.300 -0.009 0.000 1.224 300 D CA -1.895 52.096 54.000 -0.014 0.000 0.894 300 D CB 0.608 41.415 40.800 0.012 0.000 1.127 300 D HN 0.111 nan 8.370 nan 0.000 0.487 301 P HA -0.104 nan 4.420 nan 0.000 0.219 301 P C 0.604 177.916 177.300 0.020 0.000 1.146 301 P CA 1.258 64.347 63.100 -0.018 0.000 0.808 301 P CB 0.256 31.942 31.700 -0.022 0.000 0.779 302 K N -0.684 119.747 120.400 0.051 0.000 2.418 302 K HA 0.045 4.375 4.320 0.017 0.000 0.195 302 K C 1.573 178.307 176.600 0.222 0.000 1.035 302 K CA 0.756 57.109 56.287 0.109 0.000 1.003 302 K CB 0.036 32.584 32.500 0.082 0.000 0.793 302 K HN 0.128 nan 8.250 nan 0.000 0.494 303 K N 0.017 120.526 120.400 0.182 0.000 2.355 303 K HA 0.120 4.451 4.320 0.017 0.000 0.198 303 K C -0.294 176.462 176.600 0.260 0.000 1.039 303 K CA -0.255 56.194 56.287 0.270 0.000 1.075 303 K CB 0.456 33.038 32.500 0.138 0.000 0.870 303 K HN -0.053 nan 8.250 nan 0.000 0.540 304 L N 1.911 123.194 121.223 0.101 0.000 2.290 304 L HA 0.168 4.518 4.340 0.017 0.000 0.284 304 L C -0.723 176.089 176.870 -0.096 0.000 1.078 304 L CA -0.243 54.614 54.840 0.028 0.000 0.815 304 L CB 1.224 43.285 42.059 0.003 0.000 1.162 304 L HN -0.243 nan 8.230 nan 0.000 0.435 305 V N 6.739 126.625 119.914 -0.046 0.000 2.347 305 V HA 0.300 4.430 4.120 0.017 0.000 0.280 305 V C -0.307 175.777 176.094 -0.018 0.000 1.021 305 V CA -0.588 61.652 62.300 -0.099 0.000 0.847 305 V CB 1.294 33.102 31.823 -0.026 0.000 0.990 305 V HN 0.568 nan 8.190 nan 0.000 0.444 306 L N 5.806 127.003 121.223 -0.044 0.000 2.272 306 L HA 0.724 5.074 4.340 0.017 0.000 0.284 306 L C 0.492 177.318 176.870 -0.073 0.000 1.045 306 L CA -0.181 54.656 54.840 -0.005 0.000 0.842 306 L CB 0.857 42.928 42.059 0.020 0.000 1.224 306 L HN 0.685 nan 8.230 nan 0.000 0.430 307 A N 5.661 128.437 122.820 -0.074 0.000 2.540 307 A HA 0.531 4.861 4.320 0.017 0.000 0.340 307 A C 0.130 177.657 177.584 -0.095 0.000 1.424 307 A CA -0.671 51.265 52.037 -0.168 0.000 0.940 307 A CB -0.184 18.728 19.000 -0.147 0.000 1.149 307 A HN 0.687 nan 8.150 nan 0.000 0.505 308 E N 2.607 122.750 120.200 -0.096 0.000 2.376 308 E HA 0.121 4.481 4.350 0.017 0.000 0.254 308 E C -1.690 174.880 176.600 -0.050 0.000 1.213 308 E CA -1.688 54.677 56.400 -0.059 0.000 0.945 308 E CB 0.014 29.685 29.700 -0.049 0.000 1.057 308 E HN 0.256 nan 8.360 nan 0.000 0.479 309 P HA -0.115 nan 4.420 nan 0.000 0.216 309 P C 0.681 177.992 177.300 0.019 0.000 1.150 309 P CA 1.638 64.741 63.100 0.005 0.000 0.843 309 P CB 0.222 31.924 31.700 0.004 0.000 0.787 310 R N -1.634 118.849 120.500 -0.028 0.000 2.572 310 R HA 0.289 4.639 4.340 0.017 0.000 0.370 310 R C 0.064 176.294 176.300 -0.116 0.000 1.005 310 R CA 0.115 56.166 56.100 -0.081 0.000 1.146 310 R CB 0.659 30.917 30.300 -0.070 0.000 1.390 310 R HN 0.195 nan 8.270 nan 0.000 0.553 311 S N -1.248 114.391 115.700 -0.101 0.000 2.588 311 S HA 0.562 5.042 4.470 0.017 0.000 0.269 311 S C -0.924 173.591 174.600 -0.142 0.000 1.157 311 S CA -0.779 57.363 58.200 -0.097 0.000 0.824 311 S CB 2.351 65.513 63.200 -0.063 0.000 1.126 311 S HN -0.136 nan 8.310 nan 0.000 0.464 312 V N 1.348 121.191 119.914 -0.119 0.000 2.588 312 V HA 0.641 4.771 4.120 0.017 0.000 0.304 312 V C -0.860 175.230 176.094 -0.006 0.000 1.042 312 V CA -0.673 61.517 62.300 -0.183 0.000 0.877 312 V CB 1.774 33.328 31.823 -0.449 0.000 0.996 312 V HN 0.861 nan 8.190 nan 0.000 0.425 313 V N 5.132 125.015 119.914 -0.053 0.000 2.357 313 V HA 0.683 4.813 4.120 0.017 0.000 0.284 313 V C -0.394 175.663 176.094 -0.062 0.000 1.018 313 V CA -0.526 61.751 62.300 -0.038 0.000 0.841 313 V CB 1.648 33.435 31.823 -0.061 0.000 0.991 313 V HN 0.646 nan 8.190 nan 0.000 0.437 314 V N 5.037 124.942 119.914 -0.014 0.000 2.851 314 V HA 0.583 4.713 4.120 0.017 0.000 0.307 314 V C 0.216 176.249 176.094 -0.101 0.000 1.129 314 V CA -0.398 61.830 62.300 -0.120 0.000 0.932 314 V CB 1.902 33.701 31.823 -0.040 0.000 1.024 314 V HN 0.961 nan 8.190 nan 0.000 0.426 315 N N 4.261 122.771 118.700 -0.316 0.000 2.735 315 N HA -0.154 4.596 4.740 0.017 0.000 0.248 315 N C 0.877 176.380 175.510 -0.011 0.000 1.083 315 N CA 1.983 54.982 53.050 -0.084 0.000 0.703 315 N CB -1.164 37.393 38.487 0.116 0.000 1.005 315 N HN 2.331 nan 8.380 nan 0.000 0.550 316 G N -1.508 107.253 108.800 -0.064 0.000 2.148 316 G HA2 -0.280 3.690 3.960 0.017 0.000 0.254 316 G HA3 -0.280 3.690 3.960 0.017 0.000 0.254 316 G C 0.092 174.938 174.900 -0.089 0.000 0.981 316 G CA 0.524 45.593 45.100 -0.052 0.000 0.670 316 G HN 0.577 nan 8.290 nan 0.000 0.528 317 I N -0.454 120.042 120.570 -0.123 0.000 2.545 317 I HA 0.480 4.660 4.170 0.017 0.000 0.292 317 I C 0.327 176.195 176.117 -0.415 0.000 1.040 317 I CA -1.091 60.033 61.300 -0.294 0.000 1.068 317 I CB 2.076 39.855 38.000 -0.368 0.000 1.251 317 I HN 0.095 nan 8.210 nan 0.000 0.424 318 R N 5.264 125.480 120.500 -0.474 0.000 2.265 318 R HA 0.527 4.877 4.340 0.017 0.000 0.319 318 R C -1.749 174.224 176.300 -0.544 0.000 1.006 318 R CA -0.341 55.541 56.100 -0.363 0.000 0.880 318 R CB 0.751 30.931 30.300 -0.201 0.000 1.077 318 R HN 0.432 nan 8.270 nan 0.000 0.454 319 F N 6.925 126.818 119.950 -0.094 0.000 2.359 319 F HA 0.367 4.904 4.527 0.017 0.000 0.370 319 F C -1.813 173.923 175.800 -0.107 0.000 1.077 319 F CA -2.210 55.735 58.000 -0.092 0.000 1.136 319 F CB 1.341 40.281 39.000 -0.099 0.000 1.387 319 F HN 0.391 nan 8.300 nan 0.000 0.468 320 P HA 0.099 nan 4.420 nan 0.000 0.274 320 P C 0.078 177.362 177.300 -0.028 0.000 1.256 320 P CA -0.038 63.049 63.100 -0.021 0.000 0.795 320 P CB 1.067 32.745 31.700 -0.036 0.000 1.038 321 S N -2.836 112.809 115.700 -0.092 0.000 3.635 321 S HA -0.085 4.395 4.470 0.017 0.000 0.328 321 S C -0.021 174.476 174.600 -0.171 0.000 1.135 321 S CA 0.582 58.695 58.200 -0.145 0.000 0.942 321 S CB -2.041 61.115 63.200 -0.074 0.000 0.930 321 S HN 0.412 nan 8.310 nan 0.000 0.512 322 V N 1.918 121.724 119.914 -0.179 0.000 2.349 322 V HA 0.316 4.446 4.120 0.017 0.000 0.284 322 V C 0.205 176.208 176.094 -0.153 0.000 1.014 322 V CA -0.730 61.487 62.300 -0.138 0.000 0.826 322 V CB 1.071 32.837 31.823 -0.094 0.000 1.009 322 V HN 0.499 nan 8.190 nan 0.000 0.431 323 H N 3.436 122.506 119.070 0.000 0.000 2.803 323 H HA 0.110 4.676 4.556 0.016 0.000 0.330 323 H C 0.900 176.241 175.328 0.021 0.000 1.057 323 H CA -0.383 55.665 56.048 0.001 0.000 1.458 323 H CB 1.262 31.026 29.762 0.005 0.000 1.470 323 H HN 0.565 nan 8.280 nan 0.000 0.560 324 L N 3.856 125.159 121.223 0.134 0.000 2.043 324 L HA -0.222 4.128 4.340 0.017 0.000 0.212 324 L C 2.237 179.186 176.870 0.131 0.000 1.075 324 L CA 1.865 56.771 54.840 0.111 0.000 0.752 324 L CB -0.509 41.587 42.059 0.062 0.000 0.891 324 L HN 0.649 nan 8.230 nan 0.000 0.432 325 K N -0.887 119.570 120.400 0.094 0.000 2.032 325 K HA -0.206 4.124 4.320 0.017 0.000 0.209 325 K C 1.707 178.338 176.600 0.053 0.000 1.048 325 K CA 1.897 58.214 56.287 0.050 0.000 0.927 325 K CB -0.178 32.326 32.500 0.006 0.000 0.712 325 K HN 0.423 nan 8.250 nan 0.000 0.441 326 D N -0.413 120.040 120.400 0.088 0.000 2.123 326 D HA -0.169 4.481 4.640 0.017 0.000 0.200 326 D C 1.767 178.103 176.300 0.060 0.000 0.976 326 D CA 0.926 54.967 54.000 0.069 0.000 0.831 326 D CB -0.387 40.472 40.800 0.099 0.000 0.974 326 D HN 0.299 nan 8.370 nan 0.000 0.469 327 Y N 1.720 121.994 120.300 -0.044 0.000 2.145 327 Y HA -0.162 4.399 4.550 0.018 0.000 0.286 327 Y C 2.189 178.008 175.900 -0.134 0.000 1.145 327 Y CA 1.339 59.381 58.100 -0.098 0.000 1.148 327 Y CB -0.479 37.914 38.460 -0.113 0.000 0.981 327 Y HN -0.119 nan 8.280 nan 0.000 0.507 328 L N -0.884 120.230 121.223 -0.181 0.000 2.093 328 L HA -0.208 4.142 4.340 0.017 0.000 0.208 328 L C 2.344 179.115 176.870 -0.165 0.000 1.085 328 L CA 1.746 56.402 54.840 -0.306 0.000 0.755 328 L CB -0.841 41.161 42.059 -0.096 0.000 0.904 328 L HN 0.219 nan 8.230 nan 0.000 0.435 329 T N -0.944 113.564 114.554 -0.077 0.000 2.708 329 T HA -0.224 4.136 4.350 0.017 0.000 0.266 329 T C 2.013 176.679 174.700 -0.056 0.000 1.037 329 T CA 1.442 63.521 62.100 -0.035 0.000 1.146 329 T CB -0.170 68.688 68.868 -0.017 0.000 0.865 329 T HN 0.137 nan 8.240 nan 0.000 0.435 330 R N 0.785 121.231 120.500 -0.091 0.000 2.092 330 R HA 0.054 4.404 4.340 0.017 0.000 0.231 330 R C 2.171 178.396 176.300 -0.126 0.000 1.119 330 R CA 0.969 57.015 56.100 -0.091 0.000 0.970 330 R CB -0.939 29.311 30.300 -0.084 0.000 0.864 330 R HN 0.269 nan 8.270 nan 0.000 0.440 331 L N 0.222 121.296 121.223 -0.249 0.000 2.083 331 L HA 0.070 4.420 4.340 0.017 0.000 0.209 331 L C 2.025 178.889 176.870 -0.010 0.000 1.083 331 L CA 2.091 56.782 54.840 -0.249 0.000 0.752 331 L CB -0.895 40.787 42.059 -0.629 0.000 0.899 331 L HN 0.283 nan 8.230 nan 0.000 0.433 332 A N -1.381 121.469 122.820 0.050 0.000 2.019 332 A HA -0.224 4.106 4.320 0.017 0.000 0.219 332 A C 2.145 179.757 177.584 0.047 0.000 1.164 332 A CA 1.600 53.715 52.037 0.129 0.000 0.644 332 A CB -0.447 18.625 19.000 0.120 0.000 0.805 332 A HN 0.656 nan 8.150 nan 0.000 0.449 333 Q N -1.026 118.781 119.800 0.012 0.000 2.378 333 Q HA 0.026 4.377 4.340 0.017 0.000 0.205 333 Q C 1.487 177.488 176.000 0.002 0.000 0.954 333 Q CA 1.013 56.817 55.803 0.003 0.000 0.901 333 Q CB 0.095 28.828 28.738 -0.009 0.000 0.981 333 Q HN 0.587 nan 8.270 nan 0.000 0.483 334 K N -0.522 119.880 120.400 0.003 0.000 2.435 334 K HA 0.166 4.496 4.320 0.017 0.000 0.199 334 K C 0.115 176.726 176.600 0.017 0.000 1.153 334 K CA -0.070 56.218 56.287 0.002 0.000 0.974 334 K CB 1.212 33.705 32.500 -0.012 0.000 0.997 334 K HN -0.055 nan 8.250 nan 0.000 0.547 335 V N 2.753 122.690 119.914 0.038 0.000 2.811 335 V HA 0.051 4.181 4.120 0.017 0.000 0.302 335 V C 0.126 176.236 176.094 0.026 0.000 1.063 335 V CA -0.111 62.222 62.300 0.055 0.000 1.088 335 V CB 1.294 33.193 31.823 0.127 0.000 0.982 335 V HN 0.377 nan 8.190 nan 0.000 0.485 336 S N 5.344 121.057 115.700 0.022 0.000 2.693 336 S HA 0.540 5.021 4.470 0.017 0.000 0.276 336 S C -0.309 174.288 174.600 -0.005 0.000 1.192 336 S CA -0.761 57.444 58.200 0.008 0.000 0.994 336 S CB 1.099 64.306 63.200 0.012 0.000 1.012 336 S HN 0.691 nan 8.310 nan 0.000 0.550 337 K N 1.175 121.570 120.400 -0.008 0.000 2.447 337 K HA 0.182 4.512 4.320 0.017 0.000 0.281 337 K C -0.463 176.132 176.600 -0.008 0.000 1.031 337 K CA 0.624 56.903 56.287 -0.015 0.000 1.019 337 K CB 0.179 32.679 32.500 0.001 0.000 0.918 337 K HN 0.522 nan 8.250 nan 0.000 0.476 338 K N 3.205 123.593 120.400 -0.020 0.000 2.752 338 K HA 0.077 4.407 4.320 0.017 0.000 0.199 338 K C -0.053 176.550 176.600 0.004 0.000 1.069 338 K CA -0.141 56.144 56.287 -0.003 0.000 1.033 338 K CB 1.170 33.670 32.500 0.000 0.000 1.229 338 K HN 0.769 nan 8.250 nan 0.000 0.572 339 T N -2.813 111.757 114.554 0.027 0.000 3.129 339 T HA 0.001 4.361 4.350 0.017 0.000 0.251 339 T C 1.839 176.584 174.700 0.075 0.000 1.117 339 T CA 0.588 62.720 62.100 0.055 0.000 1.034 339 T CB 0.232 69.139 68.868 0.065 0.000 0.968 339 T HN 0.460 nan 8.240 nan 0.000 0.526 340 G N 1.897 110.733 108.800 0.061 0.000 2.556 340 G HA2 -0.177 3.793 3.960 0.017 0.000 0.220 340 G HA3 -0.177 3.793 3.960 0.017 0.000 0.220 340 G C 1.759 176.734 174.900 0.123 0.000 1.156 340 G CA 0.943 46.089 45.100 0.077 0.000 0.766 340 G HN 0.751 nan 8.290 nan 0.000 0.583 341 A N -0.358 122.525 122.820 0.104 0.000 1.975 341 A HA 0.319 4.649 4.320 0.017 0.000 0.215 341 A C 2.283 180.011 177.584 0.240 0.000 1.170 341 A CA 1.359 53.486 52.037 0.150 0.000 0.656 341 A CB -0.247 18.795 19.000 0.070 0.000 0.821 341 A HN 0.400 nan 8.150 nan 0.000 0.449 342 L N 0.235 121.563 121.223 0.175 0.000 2.056 342 L HA -0.121 4.229 4.340 0.017 0.000 0.207 342 L C 1.532 178.550 176.870 0.246 0.000 1.078 342 L CA 2.273 57.234 54.840 0.202 0.000 0.749 342 L CB -0.630 41.522 42.059 0.155 0.000 0.901 342 L HN 0.316 nan 8.230 nan 0.000 0.433 343 D N -0.899 119.617 120.400 0.192 0.000 2.117 343 D HA -0.256 4.394 4.640 0.017 0.000 0.197 343 D C 2.048 178.449 176.300 0.169 0.000 0.987 343 D CA 1.592 55.685 54.000 0.154 0.000 0.829 343 D CB -0.383 40.491 40.800 0.123 0.000 0.961 343 D HN 0.407 nan 8.370 nan 0.000 0.460 344 F N 0.773 120.777 119.950 0.090 0.000 2.095 344 F HA -0.216 4.321 4.527 0.017 0.000 0.298 344 F C 2.151 178.010 175.800 0.098 0.000 1.104 344 F CA 1.096 59.143 58.000 0.078 0.000 1.232 344 F CB -0.420 38.628 39.000 0.079 0.000 0.987 344 F HN -0.103 nan 8.300 nan 0.000 0.475 345 F N 1.494 121.521 119.950 0.128 0.000 2.095 345 F HA -0.204 4.334 4.527 0.017 0.000 0.298 345 F C 2.248 178.000 175.800 -0.080 0.000 1.104 345 F CA 2.165 60.177 58.000 0.020 0.000 1.232 345 F CB -0.650 38.402 39.000 0.086 0.000 0.987 345 F HN -0.124 nan 8.300 nan 0.000 0.475 346 K N 0.058 120.421 120.400 -0.063 0.000 2.097 346 K HA -0.159 4.171 4.320 0.017 0.000 0.206 346 K C 2.231 178.684 176.600 -0.246 0.000 1.049 346 K CA 1.623 57.808 56.287 -0.171 0.000 0.933 346 K CB -0.476 32.032 32.500 0.015 0.000 0.717 346 K HN 0.418 nan 8.250 nan 0.000 0.442 347 S N 0.837 116.402 115.700 -0.225 0.000 2.547 347 S HA -0.020 4.460 4.470 0.017 0.000 0.235 347 S C 1.755 176.162 174.600 -0.323 0.000 0.980 347 S CA 0.558 58.618 58.200 -0.232 0.000 0.941 347 S CB -0.331 62.754 63.200 -0.191 0.000 0.763 347 S HN 0.198 nan 8.310 nan 0.000 0.532 348 L N 0.697 121.656 121.223 -0.440 0.000 2.313 348 L HA 0.074 4.424 4.340 0.017 0.000 0.214 348 L C 0.484 177.176 176.870 -0.296 0.000 1.119 348 L CA 0.192 54.788 54.840 -0.406 0.000 0.809 348 L CB -0.780 41.003 42.059 -0.459 0.000 0.933 348 L HN 0.273 nan 8.230 nan 0.000 0.449 349 N N -0.278 118.241 118.700 -0.301 0.000 2.721 349 N HA -0.240 4.510 4.740 0.017 0.000 0.249 349 N C 0.967 176.357 175.510 -0.200 0.000 1.072 349 N CA 0.861 53.781 53.050 -0.218 0.000 0.710 349 N CB -0.912 37.487 38.487 -0.147 0.000 0.993 349 N HN 0.438 nan 8.380 nan 0.000 0.547 350 A N -0.272 122.385 122.820 -0.272 0.000 2.168 350 A HA 0.387 4.718 4.320 0.017 0.000 0.215 350 A C 1.509 179.025 177.584 -0.112 0.000 1.152 350 A CA 1.627 53.555 52.037 -0.181 0.000 0.716 350 A CB -0.280 18.607 19.000 -0.189 0.000 0.794 350 A HN 1.361 nan 8.150 nan 0.000 0.465 351 G N -0.985 107.744 108.800 -0.119 0.000 2.828 351 G HA2 -0.043 3.928 3.960 0.017 0.000 0.463 351 G HA3 -0.043 3.928 3.960 0.017 0.000 0.463 351 G C -0.413 174.482 174.900 -0.007 0.000 1.394 351 G CA 0.008 45.075 45.100 -0.055 0.000 0.862 351 G HN 0.648 nan 8.290 nan 0.000 0.540 352 E N -1.296 118.910 120.200 0.009 0.000 2.314 352 E HA 0.613 4.973 4.350 0.017 0.000 0.262 352 E C 0.586 177.172 176.600 -0.024 0.000 1.093 352 E CA -0.834 55.585 56.400 0.031 0.000 0.908 352 E CB 1.010 30.732 29.700 0.038 0.000 1.091 352 E HN 1.053 nan 8.360 nan 0.000 0.425 353 L N 2.636 123.807 121.223 -0.085 0.000 2.584 353 L HA 0.050 4.400 4.340 0.017 0.000 0.272 353 L C 0.053 176.859 176.870 -0.107 0.000 1.195 353 L CA 0.821 55.545 54.840 -0.194 0.000 0.920 353 L CB 0.057 41.837 42.059 -0.464 0.000 1.173 353 L HN 0.422 nan 8.230 nan 0.000 0.489 354 K N 5.769 126.119 120.400 -0.083 0.000 2.378 354 K HA 0.149 4.479 4.320 0.017 0.000 0.288 354 K C -0.669 175.904 176.600 -0.045 0.000 1.057 354 K CA -0.015 56.243 56.287 -0.050 0.000 0.971 354 K CB 0.261 32.738 32.500 -0.039 0.000 0.975 354 K HN 0.620 nan 8.250 nan 0.000 0.475 355 K N 2.218 122.600 120.400 -0.030 0.000 2.259 355 K HA 0.370 4.700 4.320 0.017 0.000 0.249 355 K C -0.729 175.864 176.600 -0.012 0.000 0.942 355 K CA -0.900 55.375 56.287 -0.020 0.000 0.816 355 K CB 1.916 34.408 32.500 -0.013 0.000 1.155 355 K HN 0.645 nan 8.250 nan 0.000 0.428 356 A N 1.637 124.452 122.820 -0.009 0.000 2.498 356 A HA 0.423 4.753 4.320 0.017 0.000 0.239 356 A C 0.092 177.674 177.584 -0.003 0.000 1.068 356 A CA -0.085 51.948 52.037 -0.006 0.000 0.766 356 A CB 0.135 19.133 19.000 -0.005 0.000 1.003 356 A HN 0.785 nan 8.150 nan 0.000 0.497 357 A N 3.267 126.085 122.820 -0.002 0.000 2.332 357 A HA 0.602 4.932 4.320 0.017 0.000 0.258 357 A C -2.163 175.422 177.584 0.002 0.000 1.087 357 A CA -1.341 50.696 52.037 0.000 0.000 0.802 357 A CB -0.704 18.296 19.000 -0.000 0.000 1.042 357 A HN 0.684 nan 8.150 nan 0.000 0.489 358 P HA 0.217 nan 4.420 nan 0.000 0.260 358 P C -0.117 177.186 177.300 0.006 0.000 1.172 358 P CA 0.680 63.783 63.100 0.006 0.000 0.760 358 P CB 0.342 32.047 31.700 0.008 0.000 0.773 359 A N 3.047 125.871 122.820 0.007 0.000 2.313 359 A HA 0.221 4.551 4.320 0.017 0.000 0.261 359 A C 0.289 177.878 177.584 0.008 0.000 1.090 359 A CA -0.374 51.667 52.037 0.007 0.000 0.807 359 A CB -0.008 18.997 19.000 0.008 0.000 1.055 359 A HN 0.522 nan 8.150 nan 0.000 0.492 360 D N 0.577 120.981 120.400 0.007 0.000 2.382 360 D HA 0.206 4.856 4.640 0.017 0.000 0.259 360 D C -1.642 174.664 176.300 0.010 0.000 1.224 360 D CA -1.345 52.659 54.000 0.007 0.000 0.894 360 D CB 0.754 41.556 40.800 0.005 0.000 1.127 360 D HN 0.094 nan 8.370 nan 0.000 0.487 361 P HA -0.144 nan 4.420 nan 0.000 0.218 361 P C 0.873 178.182 177.300 0.014 0.000 1.146 361 P CA 1.184 64.294 63.100 0.016 0.000 0.813 361 P CB 0.095 31.804 31.700 0.015 0.000 0.778 362 S N -2.414 113.292 115.700 0.010 0.000 2.535 362 S HA 0.377 4.857 4.470 0.017 0.000 0.214 362 S C 1.009 175.612 174.600 0.005 0.000 0.980 362 S CA -0.243 57.961 58.200 0.006 0.000 0.907 362 S CB -0.543 62.658 63.200 0.003 0.000 0.790 362 S HN 0.094 nan 8.310 nan 0.000 0.510 363 A N 2.748 125.572 122.820 0.007 0.000 2.386 363 A HA 0.597 4.927 4.320 0.017 0.000 0.248 363 A C -2.539 175.051 177.584 0.010 0.000 1.082 363 A CA -1.553 50.487 52.037 0.006 0.000 0.789 363 A CB -0.537 18.466 19.000 0.005 0.000 1.025 363 A HN 0.267 nan 8.150 nan 0.000 0.490 364 P HA 0.089 nan 4.420 nan 0.000 0.262 364 P C -0.290 177.025 177.300 0.025 0.000 1.182 364 P CA -0.077 63.032 63.100 0.015 0.000 0.761 364 P CB 0.198 31.904 31.700 0.009 0.000 0.795 365 L N 5.819 127.068 121.223 0.043 0.000 2.490 365 L HA 0.149 4.499 4.340 0.017 0.000 0.274 365 L C -0.084 176.810 176.870 0.040 0.000 1.201 365 L CA 0.372 55.243 54.840 0.051 0.000 0.869 365 L CB 0.088 42.196 42.059 0.083 0.000 1.123 365 L HN 0.221 nan 8.230 nan 0.000 0.484 366 V N 2.149 122.079 119.914 0.027 0.000 3.046 366 V HA 0.532 4.662 4.120 0.017 0.000 0.316 366 V C 0.841 176.943 176.094 0.014 0.000 1.104 366 V CA -0.491 61.818 62.300 0.015 0.000 1.006 366 V CB 1.524 33.349 31.823 0.004 0.000 1.058 366 V HN 0.812 nan 8.190 nan 0.000 0.440 367 N N 2.093 120.799 118.700 0.009 0.000 2.061 367 N HA -0.171 4.579 4.740 0.017 0.000 0.193 367 N C 1.679 177.193 175.510 0.007 0.000 1.030 367 N CA 2.608 55.666 53.050 0.013 0.000 0.856 367 N CB -0.291 38.206 38.487 0.018 0.000 1.023 367 N HN 1.009 nan 8.380 nan 0.000 0.424 368 A N -0.168 122.655 122.820 0.005 0.000 1.972 368 A HA -0.153 4.177 4.320 0.017 0.000 0.219 368 A C 2.141 179.723 177.584 -0.003 0.000 1.169 368 A CA 1.886 53.924 52.037 0.003 0.000 0.635 368 A CB -0.743 18.258 19.000 0.001 0.000 0.810 368 A HN 0.526 nan 8.150 nan 0.000 0.446 369 E N 0.359 120.558 120.200 -0.001 0.000 2.107 369 E HA -0.079 4.281 4.350 0.017 0.000 0.191 369 E C 1.685 178.277 176.600 -0.013 0.000 0.982 369 E CA 1.163 57.563 56.400 -0.001 0.000 0.809 369 E CB -0.397 29.309 29.700 0.010 0.000 0.756 369 E HN 0.636 nan 8.360 nan 0.000 0.459 370 I N 0.581 121.142 120.570 -0.016 0.000 2.163 370 I HA -0.282 3.898 4.170 0.017 0.000 0.243 370 I C 2.414 178.460 176.117 -0.118 0.000 1.085 370 I CA 1.183 62.450 61.300 -0.054 0.000 1.347 370 I CB -0.531 37.449 38.000 -0.034 0.000 1.044 370 I HN 0.202 nan 8.210 nan 0.000 0.408 371 A N 0.737 123.513 122.820 -0.073 0.000 1.933 371 A HA -0.247 4.084 4.320 0.017 0.000 0.218 371 A C 2.469 180.013 177.584 -0.067 0.000 1.175 371 A CA 1.737 53.732 52.037 -0.070 0.000 0.628 371 A CB -0.677 18.315 19.000 -0.013 0.000 0.814 371 A HN 0.360 nan 8.150 nan 0.000 0.444 372 R N -0.448 120.027 120.500 -0.042 0.000 2.073 372 R HA -0.180 4.170 4.340 0.017 0.000 0.234 372 R C 2.325 178.601 176.300 -0.040 0.000 1.134 372 R CA 1.926 58.009 56.100 -0.027 0.000 0.952 372 R CB -0.303 29.990 30.300 -0.012 0.000 0.850 372 R HN 0.699 nan 8.270 nan 0.000 0.433 373 Q N -0.374 119.392 119.800 -0.057 0.000 2.123 373 Q HA -0.078 4.272 4.340 0.017 0.000 0.199 373 Q C 2.191 178.132 176.000 -0.098 0.000 0.966 373 Q CA 1.359 57.133 55.803 -0.048 0.000 0.845 373 Q CB 0.181 28.910 28.738 -0.016 0.000 0.907 373 Q HN 0.220 nan 8.270 nan 0.000 0.439 374 V N 1.375 121.151 119.914 -0.230 0.000 2.343 374 V HA -0.266 3.864 4.120 0.017 0.000 0.247 374 V C 2.183 178.200 176.094 -0.128 0.000 1.051 374 V CA 2.049 64.161 62.300 -0.314 0.000 1.036 374 V CB -0.533 30.968 31.823 -0.536 0.000 0.654 374 V HN 0.413 nan 8.190 nan 0.000 0.451 375 E N 0.403 120.551 120.200 -0.086 0.000 2.118 375 E HA -0.237 4.123 4.350 0.017 0.000 0.195 375 E C 2.100 178.693 176.600 -0.010 0.000 0.992 375 E CA 1.350 57.732 56.400 -0.031 0.000 0.804 375 E CB -0.222 29.472 29.700 -0.010 0.000 0.741 375 E HN 0.590 nan 8.360 nan 0.000 0.458 376 A N 0.411 123.225 122.820 -0.011 0.000 2.168 376 A HA -0.035 4.295 4.320 0.017 0.000 0.215 376 A C 1.963 179.558 177.584 0.019 0.000 1.152 376 A CA 0.497 52.538 52.037 0.008 0.000 0.716 376 A CB -0.249 18.757 19.000 0.011 0.000 0.794 376 A HN 0.306 nan 8.150 nan 0.000 0.465 377 L N -0.329 120.905 121.223 0.019 0.000 2.492 377 L HA 0.130 4.481 4.340 0.017 0.000 0.223 377 L C 0.138 177.030 176.870 0.037 0.000 1.132 377 L CA -0.153 54.714 54.840 0.044 0.000 0.850 377 L CB -0.227 41.880 42.059 0.079 0.000 0.966 377 L HN 0.296 nan 8.230 nan 0.000 0.454 378 L N 1.043 122.279 121.223 0.022 0.000 2.477 378 L HA 0.078 4.429 4.340 0.017 0.000 0.272 378 L C 0.645 177.527 176.870 0.020 0.000 1.157 378 L CA 0.165 55.016 54.840 0.019 0.000 0.889 378 L CB 0.249 42.314 42.059 0.011 0.000 1.158 378 L HN 0.191 nan 8.230 nan 0.000 0.473 379 T N -0.184 114.382 114.554 0.020 0.000 2.888 379 T HA 0.440 4.800 4.350 0.017 0.000 0.288 379 T C -2.227 172.479 174.700 0.011 0.000 1.063 379 T CA -1.989 60.121 62.100 0.017 0.000 1.010 379 T CB 2.034 70.915 68.868 0.021 0.000 1.214 379 T HN 0.186 nan 8.240 nan 0.000 0.533 380 P HA 0.039 nan 4.420 nan 0.000 0.226 380 P C 0.723 178.026 177.300 0.005 0.000 1.146 380 P CA 0.795 63.895 63.100 -0.001 0.000 0.773 380 P CB -0.036 31.660 31.700 -0.005 0.000 0.772 381 N N -1.722 116.986 118.700 0.013 0.000 2.230 381 N HA 0.030 4.780 4.740 0.017 0.000 0.202 381 N C -0.420 175.111 175.510 0.036 0.000 1.119 381 N CA 0.173 53.236 53.050 0.021 0.000 0.851 381 N CB 0.014 38.513 38.487 0.020 0.000 0.990 381 N HN -0.116 nan 8.380 nan 0.000 0.497 382 T N -0.437 114.135 114.554 0.031 0.000 2.902 382 T HA 0.443 4.804 4.350 0.017 0.000 0.283 382 T C -0.511 174.203 174.700 0.023 0.000 1.009 382 T CA -0.229 61.892 62.100 0.034 0.000 1.051 382 T CB 1.662 70.546 68.868 0.027 0.000 0.999 382 T HN -0.097 nan 8.240 nan 0.000 0.474 383 T N 2.171 116.732 114.554 0.012 0.000 2.841 383 T HA 0.476 4.836 4.350 0.017 0.000 0.285 383 T C -0.552 174.084 174.700 -0.107 0.000 0.991 383 T CA -0.496 61.561 62.100 -0.072 0.000 0.966 383 T CB 1.197 69.977 68.868 -0.148 0.000 0.962 383 T HN 0.324 nan 8.240 nan 0.000 0.438 384 V N 5.198 125.039 119.914 -0.121 0.000 2.370 384 V HA 0.405 4.535 4.120 0.017 0.000 0.279 384 V C -0.081 175.929 176.094 -0.141 0.000 1.029 384 V CA -0.896 61.347 62.300 -0.094 0.000 0.870 384 V CB 1.072 32.854 31.823 -0.068 0.000 0.984 384 V HN 0.726 nan 8.190 nan 0.000 0.451 385 I N 4.688 125.195 120.570 -0.106 0.000 2.301 385 I HA 0.506 4.687 4.170 0.017 0.000 0.292 385 I C 0.552 176.718 176.117 0.081 0.000 1.046 385 I CA -0.078 61.185 61.300 -0.062 0.000 1.282 385 I CB 1.037 38.936 38.000 -0.168 0.000 1.409 385 I HN 0.652 nan 8.210 nan 0.000 0.484 386 A N 5.758 128.702 122.820 0.205 0.000 2.258 386 A HA 0.510 4.840 4.320 0.017 0.000 0.316 386 A C 0.051 177.984 177.584 0.582 0.000 1.279 386 A CA -0.575 51.663 52.037 0.335 0.000 0.876 386 A CB 0.761 19.956 19.000 0.325 0.000 1.170 386 A HN 0.667 nan 8.150 nan 0.000 0.520 387 E N 1.759 122.206 120.200 0.411 0.000 2.390 387 E HA 0.321 4.681 4.350 0.017 0.000 0.261 387 E C 0.134 176.782 176.600 0.080 0.000 1.076 387 E CA 0.184 56.798 56.400 0.357 0.000 0.905 387 E CB 0.477 30.297 29.700 0.201 0.000 0.984 387 E HN 0.574 nan 8.360 nan 0.000 0.427 388 T N 2.722 117.190 114.554 -0.143 0.000 2.905 388 T HA 0.452 4.812 4.350 0.017 0.000 0.299 388 T C 0.357 174.657 174.700 -0.667 0.000 1.024 388 T CA 0.852 62.374 62.100 -0.964 0.000 1.151 388 T CB -0.042 68.487 68.868 -0.565 0.000 0.987 388 T HN 0.751 nan 8.240 nan 0.000 0.535 389 G N 3.073 111.384 108.800 -0.816 0.000 2.250 389 G HA2 -0.090 3.880 3.960 0.017 0.000 0.252 389 G HA3 -0.090 3.880 3.960 0.017 0.000 0.252 389 G C 0.292 175.186 174.900 -0.010 0.000 1.325 389 G CA 0.002 44.938 45.100 -0.273 0.000 1.091 389 G HN 0.529 nan 8.290 nan 0.000 0.476 390 D N 0.001 120.460 120.400 0.098 0.000 2.218 390 D HA 0.022 4.672 4.640 0.017 0.000 0.204 390 D C 2.544 179.006 176.300 0.269 0.000 0.976 390 D CA 1.875 56.015 54.000 0.232 0.000 0.853 390 D CB -0.086 40.796 40.800 0.137 0.000 0.939 390 D HN 0.268 nan 8.370 nan 0.000 0.481 391 S N -0.386 115.418 115.700 0.174 0.000 2.383 391 S HA -0.168 4.312 4.470 0.017 0.000 0.229 391 S C 1.508 176.319 174.600 0.352 0.000 1.030 391 S CA 0.699 59.026 58.200 0.212 0.000 1.002 391 S CB -0.309 62.996 63.200 0.175 0.000 0.829 391 S HN 0.449 nan 8.310 nan 0.000 0.467 392 W N 1.197 122.558 121.300 0.102 0.000 2.318 392 W HA -0.089 4.580 4.660 0.015 0.000 0.313 392 W C 1.864 178.302 176.519 -0.134 0.000 1.221 392 W CA 0.557 57.852 57.345 -0.083 0.000 1.266 392 W CB -1.374 27.759 29.460 -0.545 0.000 1.150 392 W HN 0.345 nan 8.180 nan 0.000 0.496 393 F N -0.033 120.099 119.950 0.303 0.000 2.293 393 F HA -0.107 4.430 4.527 0.017 0.000 0.297 393 F C 2.164 178.066 175.800 0.170 0.000 1.089 393 F CA 1.011 59.130 58.000 0.198 0.000 1.377 393 F CB -1.070 37.980 39.000 0.083 0.000 1.051 393 F HN -0.199 nan 8.300 nan 0.000 0.511 394 N N 0.745 119.629 118.700 0.308 0.000 2.084 394 N HA -0.155 4.595 4.740 0.017 0.000 0.190 394 N C 2.061 177.671 175.510 0.166 0.000 1.030 394 N CA 1.505 54.668 53.050 0.189 0.000 0.849 394 N CB -0.698 37.865 38.487 0.127 0.000 1.012 394 N HN 0.275 nan 8.380 nan 0.000 0.423 395 A N 0.584 123.518 122.820 0.191 0.000 1.930 395 A HA -0.146 4.184 4.320 0.017 0.000 0.217 395 A C 2.198 179.887 177.584 0.175 0.000 1.175 395 A CA 1.343 53.465 52.037 0.143 0.000 0.627 395 A CB -0.538 18.533 19.000 0.119 0.000 0.815 395 A HN 0.227 nan 8.150 nan 0.000 0.443 396 Q N 0.072 120.024 119.800 0.254 0.000 2.170 396 Q HA -0.069 4.281 4.340 0.017 0.000 0.203 396 Q C 1.909 178.106 176.000 0.328 0.000 0.976 396 Q CA 1.592 57.553 55.803 0.264 0.000 0.858 396 Q CB -0.253 28.640 28.738 0.259 0.000 0.907 396 Q HN 0.662 nan 8.270 nan 0.000 0.433 397 R N -1.070 119.596 120.500 0.277 0.000 2.299 397 R HA 0.176 4.526 4.340 0.017 0.000 0.197 397 R C 0.059 176.477 176.300 0.197 0.000 0.971 397 R CA -0.022 56.218 56.100 0.233 0.000 1.030 397 R CB 0.086 30.465 30.300 0.132 0.000 0.932 397 R HN 0.277 nan 8.270 nan 0.000 0.477 398 M N 1.212 120.919 119.600 0.178 0.000 2.211 398 M HA 0.114 4.604 4.480 0.017 0.000 0.356 398 M C 0.075 176.469 176.300 0.157 0.000 1.216 398 M CA -0.378 54.997 55.300 0.124 0.000 1.134 398 M CB 1.069 33.711 32.600 0.069 0.000 1.564 398 M HN -0.349 nan 8.290 nan 0.000 0.463 399 K N 4.053 124.533 120.400 0.134 0.000 2.316 399 K HA 0.378 4.708 4.320 0.017 0.000 0.289 399 K C -1.398 175.251 176.600 0.082 0.000 1.070 399 K CA 0.105 56.477 56.287 0.140 0.000 0.928 399 K CB 0.124 32.701 32.500 0.129 0.000 1.039 399 K HN 0.599 nan 8.250 nan 0.000 0.480 400 L N 7.663 128.925 121.223 0.064 0.000 2.276 400 L HA 0.416 4.766 4.340 0.017 0.000 0.286 400 L C -1.945 174.930 176.870 0.008 0.000 1.061 400 L CA -2.367 52.485 54.840 0.019 0.000 0.807 400 L CB 1.197 43.249 42.059 -0.011 0.000 1.177 400 L HN 0.559 nan 8.230 nan 0.000 0.429 401 P HA 0.065 nan 4.420 nan 0.000 0.271 401 P C -0.817 176.470 177.300 -0.022 0.000 1.216 401 P CA -0.438 62.661 63.100 -0.002 0.000 0.776 401 P CB 0.345 32.047 31.700 0.003 0.000 0.881 402 N N 1.725 120.404 118.700 -0.035 0.000 2.359 402 N HA 0.208 4.958 4.740 0.017 0.000 0.261 402 N C 1.618 177.101 175.510 -0.044 0.000 1.267 402 N CA 1.826 54.841 53.050 -0.058 0.000 0.864 402 N CB -0.288 38.158 38.487 -0.069 0.000 1.063 402 N HN 0.756 nan 8.380 nan 0.000 0.474 403 G N 0.134 108.905 108.800 -0.048 0.000 2.284 403 G HA2 -0.200 3.770 3.960 0.017 0.000 0.216 403 G HA3 -0.200 3.770 3.960 0.017 0.000 0.216 403 G C 0.231 175.122 174.900 -0.015 0.000 1.009 403 G CA 0.067 45.148 45.100 -0.031 0.000 0.625 403 G HN 0.904 nan 8.290 nan 0.000 0.501 404 A N 1.272 124.082 122.820 -0.015 0.000 2.462 404 A HA 0.663 4.993 4.320 0.017 0.000 0.243 404 A C 0.611 178.187 177.584 -0.013 0.000 1.076 404 A CA 0.419 52.450 52.037 -0.009 0.000 0.773 404 A CB 0.289 19.283 19.000 -0.010 0.000 1.010 404 A HN 0.438 nan 8.150 nan 0.000 0.493 405 R N 1.120 121.613 120.500 -0.012 0.000 2.740 405 R HA 0.639 4.989 4.340 0.017 0.000 0.282 405 R C -1.388 174.861 176.300 -0.086 0.000 0.969 405 R CA -0.738 55.352 56.100 -0.016 0.000 0.918 405 R CB 1.648 31.966 30.300 0.031 0.000 1.175 405 R HN 0.421 nan 8.270 nan 0.000 0.464 406 V N 2.305 122.142 119.914 -0.129 0.000 2.540 406 V HA 0.313 4.443 4.120 0.017 0.000 0.302 406 V C -0.320 175.597 176.094 -0.295 0.000 1.035 406 V CA -0.806 61.328 62.300 -0.278 0.000 0.873 406 V CB 2.230 33.797 31.823 -0.426 0.000 0.992 406 V HN 0.535 nan 8.190 nan 0.000 0.428 407 E N 3.503 123.541 120.200 -0.270 0.000 2.145 407 E HA 0.490 4.850 4.350 0.017 0.000 0.270 407 E C -1.589 175.004 176.600 -0.011 0.000 0.906 407 E CA -0.407 55.951 56.400 -0.071 0.000 0.761 407 E CB 2.080 31.812 29.700 0.053 0.000 1.116 407 E HN 0.519 nan 8.360 nan 0.000 0.408 408 Y N 0.399 120.693 120.300 -0.010 0.000 2.509 408 Y HA 0.237 4.797 4.550 0.016 0.000 0.341 408 Y C 0.727 176.379 175.900 -0.412 0.000 1.038 408 Y CA -0.979 57.003 58.100 -0.196 0.000 1.089 408 Y CB 1.667 39.864 38.460 -0.437 0.000 1.241 408 Y HN 0.400 nan 8.280 nan 0.000 0.468 409 E N 3.220 123.152 120.200 -0.447 0.000 3.312 409 E HA 0.210 4.570 4.350 0.017 0.000 0.215 409 E C 0.090 176.587 176.600 -0.172 0.000 1.160 409 E CA 0.053 56.087 56.400 -0.611 0.000 1.267 409 E CB 0.125 28.937 29.700 -1.480 0.000 1.361 409 E HN 0.820 nan 8.360 nan 0.000 0.433 410 M N 0.641 120.091 119.600 -0.249 0.000 2.558 410 M HA -0.059 4.431 4.480 0.017 0.000 0.255 410 M C 1.863 178.108 176.300 -0.090 0.000 1.113 410 M CA 0.732 55.840 55.300 -0.320 0.000 1.097 410 M CB 0.346 32.440 32.600 -0.842 0.000 1.426 410 M HN 0.182 nan 8.290 nan 0.000 0.488 411 Q N -0.034 119.742 119.800 -0.040 0.000 2.134 411 Q HA -0.102 4.248 4.340 0.017 0.000 0.195 411 Q C 1.769 177.864 176.000 0.159 0.000 0.958 411 Q CA 1.491 57.315 55.803 0.035 0.000 0.840 411 Q CB -0.257 28.514 28.738 0.055 0.000 0.918 411 Q HN 0.628 nan 8.270 nan 0.000 0.467 412 W N 0.490 121.773 121.300 -0.029 0.000 2.441 412 W HA 0.100 4.766 4.660 0.009 0.000 0.302 412 W C 0.546 177.102 176.519 0.062 0.000 1.191 412 W CA 1.332 58.697 57.345 0.034 0.000 1.327 412 W CB 0.013 29.515 29.460 0.070 0.000 1.128 412 W HN 0.375 nan 8.180 nan 0.000 0.522 413 G N 1.623 110.528 108.800 0.175 0.000 2.338 413 G HA2 -0.330 3.640 3.960 0.017 0.000 0.296 413 G HA3 -0.330 3.640 3.960 0.017 0.000 0.296 413 G C -0.200 174.724 174.900 0.041 0.000 1.040 413 G CA 0.454 45.644 45.100 0.150 0.000 1.004 413 G HN 0.549 nan 8.290 nan 0.000 0.509 414 H N 0.688 119.767 119.070 0.015 0.000 2.782 414 H HA 0.387 4.952 4.556 0.015 0.000 0.285 414 H C 1.342 176.718 175.328 0.081 0.000 1.093 414 H CA -0.241 55.839 56.048 0.054 0.000 1.410 414 H CB 0.292 30.249 29.762 0.325 0.000 1.439 414 H HN 0.636 nan 8.280 nan 0.000 0.469 415 I N 1.501 122.137 120.570 0.109 0.000 2.648 415 I HA 0.272 4.452 4.170 0.017 0.000 0.284 415 I C 1.112 177.405 176.117 0.292 0.000 1.153 415 I CA 0.828 62.215 61.300 0.145 0.000 1.426 415 I CB 0.705 38.715 38.000 0.016 0.000 1.381 415 I HN 0.761 nan 8.210 nan 0.000 0.571 416 G N 4.888 113.813 108.800 0.208 0.000 2.213 416 G HA2 -0.338 3.632 3.960 0.017 0.000 0.236 416 G HA3 -0.338 3.632 3.960 0.017 0.000 0.236 416 G C 0.375 175.294 174.900 0.031 0.000 0.991 416 G CA 0.461 45.648 45.100 0.145 0.000 0.629 416 G HN 1.091 nan 8.290 nan 0.000 0.517 417 W N 2.748 123.894 121.300 -0.256 0.000 2.321 417 W HA -0.155 4.515 4.660 0.016 0.000 0.306 417 W C 2.544 178.895 176.519 -0.279 0.000 1.217 417 W CA 3.515 60.452 57.345 -0.680 0.000 1.257 417 W CB -0.510 28.583 29.460 -0.612 0.000 1.145 417 W HN 0.700 nan 8.180 nan 0.000 0.509 418 S N -0.132 115.395 115.700 -0.287 0.000 2.399 418 S HA -0.210 4.271 4.470 0.017 0.000 0.231 418 S C 1.687 176.029 174.600 -0.430 0.000 1.022 418 S CA 1.654 59.485 58.200 -0.616 0.000 0.983 418 S CB -1.052 62.110 63.200 -0.063 0.000 0.803 418 S HN 0.194 nan 8.310 nan 0.000 0.480 419 V N 3.227 123.015 119.914 -0.210 0.000 2.255 419 V HA -0.013 4.117 4.120 0.017 0.000 0.243 419 V C -0.401 175.639 176.094 -0.090 0.000 1.038 419 V CA 1.697 63.941 62.300 -0.094 0.000 1.008 419 V CB -1.722 30.057 31.823 -0.072 0.000 0.645 419 V HN 0.380 nan 8.190 nan 0.000 0.449 420 P HA -0.082 nan 4.420 nan 0.000 0.218 420 P C 1.596 178.870 177.300 -0.042 0.000 1.149 420 P CA 1.826 64.932 63.100 0.011 0.000 0.817 420 P CB -0.131 31.617 31.700 0.079 0.000 0.785 421 A N 0.303 122.920 122.820 -0.339 0.000 1.902 421 A HA -0.088 4.242 4.320 0.017 0.000 0.217 421 A C 2.346 179.796 177.584 -0.223 0.000 1.181 421 A CA 2.078 53.851 52.037 -0.440 0.000 0.623 421 A CB -1.581 16.642 19.000 -1.296 0.000 0.818 421 A HN 0.199 nan 8.150 nan 0.000 0.443 422 A N -1.081 121.604 122.820 -0.224 0.000 1.930 422 A HA 0.005 4.335 4.320 0.017 0.000 0.217 422 A C 2.009 179.652 177.584 0.098 0.000 1.175 422 A CA 1.568 53.571 52.037 -0.057 0.000 0.627 422 A CB -0.707 18.260 19.000 -0.055 0.000 0.815 422 A HN 0.705 nan 8.150 nan 0.000 0.443 423 F N 1.322 121.255 119.950 -0.029 0.000 2.046 423 F HA -0.076 4.461 4.527 0.016 0.000 0.297 423 F C 2.299 178.145 175.800 0.076 0.000 1.123 423 F CA 1.750 59.764 58.000 0.023 0.000 1.199 423 F CB -0.949 38.052 39.000 0.001 0.000 0.972 423 F HN 0.177 nan 8.300 nan 0.000 0.474 424 G N -1.364 107.334 108.800 -0.171 0.000 2.440 424 G HA2 -0.361 3.610 3.960 0.017 0.000 0.218 424 G HA3 -0.361 3.610 3.960 0.017 0.000 0.218 424 G C 1.655 176.555 174.900 -0.000 0.000 1.154 424 G CA 0.970 45.937 45.100 -0.222 0.000 0.767 424 G HN 0.527 nan 8.290 nan 0.000 0.552 425 Y N 1.888 122.136 120.300 -0.086 0.000 2.128 425 Y HA -0.050 4.510 4.550 0.016 0.000 0.284 425 Y C 2.959 178.803 175.900 -0.094 0.000 1.154 425 Y CA 1.622 59.676 58.100 -0.076 0.000 1.149 425 Y CB -0.251 38.171 38.460 -0.063 0.000 0.976 425 Y HN 0.250 nan 8.280 nan 0.000 0.505 426 A N -1.068 121.806 122.820 0.090 0.000 1.969 426 A HA -0.119 4.211 4.320 0.017 0.000 0.218 426 A C 2.285 179.802 177.584 -0.112 0.000 1.169 426 A CA 1.688 53.740 52.037 0.025 0.000 0.635 426 A CB -1.180 17.863 19.000 0.071 0.000 0.810 426 A HN 0.332 nan 8.150 nan 0.000 0.445 427 V N -0.372 119.416 119.914 -0.209 0.000 2.427 427 V HA -0.149 3.981 4.120 0.017 0.000 0.248 427 V C 2.645 178.579 176.094 -0.267 0.000 1.051 427 V CA 1.957 64.078 62.300 -0.299 0.000 1.048 427 V CB -1.033 30.533 31.823 -0.429 0.000 0.666 427 V HN 0.612 nan 8.190 nan 0.000 0.456 428 G N -1.023 107.634 108.800 -0.239 0.000 2.603 428 G HA2 0.255 4.226 3.960 0.017 0.000 0.214 428 G HA3 0.255 4.226 3.960 0.017 0.000 0.214 428 G C 0.726 175.383 174.900 -0.405 0.000 1.140 428 G CA 0.735 45.554 45.100 -0.469 0.000 0.800 428 G HN 0.640 nan 8.290 nan 0.000 0.533 429 A N 0.475 123.071 122.820 -0.373 0.000 3.355 429 A HA 0.648 4.978 4.320 0.017 0.000 0.290 429 A C -1.649 175.867 177.584 -0.113 0.000 0.973 429 A CA -0.807 51.064 52.037 -0.277 0.000 0.933 429 A CB 1.030 19.773 19.000 -0.427 0.000 1.138 429 A HN 0.043 nan 8.150 nan 0.000 0.490 430 P HA -0.149 nan 4.420 nan 0.000 0.226 430 P C 1.294 178.592 177.300 -0.003 0.000 1.153 430 P CA 1.097 64.183 63.100 -0.024 0.000 0.777 430 P CB 0.273 31.963 31.700 -0.017 0.000 0.794 431 E N 0.416 120.608 120.200 -0.014 0.000 2.418 431 E HA -0.080 4.281 4.350 0.017 0.000 0.197 431 E C 0.472 177.080 176.600 0.013 0.000 1.026 431 E CA 0.506 56.904 56.400 -0.003 0.000 0.862 431 E CB -0.191 29.501 29.700 -0.014 0.000 0.799 431 E HN 0.274 nan 8.360 nan 0.000 0.518 432 R N 0.789 121.306 120.500 0.028 0.000 2.596 432 R HA 0.379 4.729 4.340 0.017 0.000 0.267 432 R C 0.234 176.574 176.300 0.066 0.000 1.026 432 R CA -0.822 55.312 56.100 0.057 0.000 1.087 432 R CB 1.232 31.594 30.300 0.104 0.000 1.132 432 R HN -0.040 nan 8.270 nan 0.000 0.531 433 R N 2.146 122.684 120.500 0.064 0.000 2.248 433 R HA 0.077 4.427 4.340 0.017 0.000 0.337 433 R C -0.958 175.388 176.300 0.076 0.000 1.085 433 R CA -0.188 55.951 56.100 0.065 0.000 0.934 433 R CB 0.182 30.517 30.300 0.058 0.000 1.034 433 R HN 0.479 nan 8.270 nan 0.000 0.465 434 N N 6.103 124.853 118.700 0.083 0.000 2.426 434 N HA 0.260 5.010 4.740 0.017 0.000 0.257 434 N C -0.638 174.913 175.510 0.068 0.000 1.002 434 N CA -0.195 52.903 53.050 0.079 0.000 0.942 434 N CB 1.460 40.019 38.487 0.120 0.000 1.112 434 N HN 0.527 nan 8.380 nan 0.000 0.499 435 I N 2.253 122.858 120.570 0.059 0.000 2.404 435 I HA 0.290 4.470 4.170 0.017 0.000 0.293 435 I C -0.539 175.633 176.117 0.091 0.000 0.992 435 I CA -1.019 60.354 61.300 0.120 0.000 1.149 435 I CB 1.909 40.018 38.000 0.182 0.000 1.315 435 I HN 0.154 nan 8.210 nan 0.000 0.446 436 L N 7.765 129.065 121.223 0.129 0.000 2.305 436 L HA 0.561 4.911 4.340 0.017 0.000 0.284 436 L C -0.898 176.085 176.870 0.188 0.000 1.013 436 L CA -0.211 54.691 54.840 0.104 0.000 0.819 436 L CB 1.310 43.410 42.059 0.068 0.000 1.227 436 L HN 0.524 nan 8.230 nan 0.000 0.417 437 M N 6.228 125.925 119.600 0.161 0.000 2.101 437 M HA 0.552 5.042 4.480 0.017 0.000 0.340 437 M C -1.192 175.190 176.300 0.136 0.000 1.057 437 M CA -0.622 54.779 55.300 0.167 0.000 0.984 437 M CB 1.768 34.443 32.600 0.126 0.000 1.560 437 M HN 0.495 nan 8.290 nan 0.000 0.435 438 V N 2.851 122.827 119.914 0.103 0.000 2.851 438 V HA 0.800 4.930 4.120 0.017 0.000 0.307 438 V C -0.255 175.842 176.094 0.005 0.000 1.129 438 V CA -0.340 62.009 62.300 0.082 0.000 0.932 438 V CB 2.311 34.214 31.823 0.133 0.000 1.024 438 V HN 0.926 nan 8.190 nan 0.000 0.426 439 G N 3.357 112.156 108.800 -0.002 0.000 2.503 439 G HA2 0.343 4.313 3.960 0.017 0.000 0.257 439 G HA3 0.343 4.313 3.960 0.017 0.000 0.257 439 G C 0.626 175.453 174.900 -0.123 0.000 1.214 439 G CA 0.427 45.491 45.100 -0.061 0.000 0.839 439 G HN 0.996 nan 8.290 nan 0.000 0.559 440 D N 0.940 121.196 120.400 -0.240 0.000 2.116 440 D HA -0.147 4.503 4.640 0.017 0.000 0.193 440 D C 2.261 178.464 176.300 -0.161 0.000 0.998 440 D CA 1.653 55.415 54.000 -0.397 0.000 0.836 440 D CB -1.062 39.486 40.800 -0.419 0.000 0.951 440 D HN 0.488 nan 8.370 nan 0.000 0.449 441 G N 0.093 108.840 108.800 -0.089 0.000 2.446 441 G HA2 -0.283 3.687 3.960 0.017 0.000 0.217 441 G HA3 -0.283 3.687 3.960 0.017 0.000 0.217 441 G C 1.830 176.713 174.900 -0.027 0.000 1.168 441 G CA 1.540 46.604 45.100 -0.059 0.000 0.771 441 G HN 0.406 nan 8.290 nan 0.000 0.551 442 S N 0.449 116.149 115.700 -0.000 0.000 2.368 442 S HA -0.074 4.406 4.470 0.017 0.000 0.224 442 S C 1.900 176.544 174.600 0.074 0.000 1.029 442 S CA 0.961 59.187 58.200 0.042 0.000 0.988 442 S CB -0.423 62.809 63.200 0.054 0.000 0.838 442 S HN 0.380 nan 8.310 nan 0.000 0.462 443 F N 2.695 122.598 119.950 -0.078 0.000 2.154 443 F HA -0.206 4.332 4.527 0.018 0.000 0.301 443 F C 2.358 178.154 175.800 -0.006 0.000 1.087 443 F CA 1.559 59.529 58.000 -0.049 0.000 1.274 443 F CB -0.455 38.467 39.000 -0.130 0.000 1.009 443 F HN 0.199 nan 8.300 nan 0.000 0.485 444 Q N -0.328 119.437 119.800 -0.058 0.000 2.226 444 Q HA -0.181 4.169 4.340 0.017 0.000 0.204 444 Q C 2.083 178.102 176.000 0.032 0.000 0.975 444 Q CA 1.330 57.036 55.803 -0.163 0.000 0.866 444 Q CB -0.279 28.255 28.738 -0.340 0.000 0.915 444 Q HN 0.406 nan 8.270 nan 0.000 0.440 445 L N -0.119 121.121 121.223 0.029 0.000 2.201 445 L HA -0.100 4.250 4.340 0.017 0.000 0.212 445 L C 1.847 178.771 176.870 0.090 0.000 1.105 445 L CA 1.723 56.622 54.840 0.098 0.000 0.775 445 L CB -0.043 42.102 42.059 0.144 0.000 0.913 445 L HN 0.291 nan 8.230 nan 0.000 0.440 446 T N -6.149 108.401 114.554 -0.006 0.000 3.332 446 T HA 0.370 4.731 4.350 0.017 0.000 0.304 446 T C 1.435 176.035 174.700 -0.166 0.000 0.971 446 T CA 0.200 62.283 62.100 -0.030 0.000 0.954 446 T CB 0.062 68.931 68.868 0.002 0.000 1.175 446 T HN 0.040 nan 8.240 nan 0.000 0.519 447 A N 2.784 125.447 122.820 -0.262 0.000 1.958 447 A HA -0.223 4.107 4.320 0.017 0.000 0.221 447 A C 2.458 179.977 177.584 -0.108 0.000 1.178 447 A CA 1.918 53.678 52.037 -0.461 0.000 0.642 447 A CB -0.622 18.272 19.000 -0.177 0.000 0.816 447 A HN 0.705 nan 8.150 nan 0.000 0.453 448 Q N -0.618 119.158 119.800 -0.041 0.000 2.364 448 Q HA -0.186 4.164 4.340 0.017 0.000 0.209 448 Q C 1.247 176.998 176.000 -0.414 0.000 0.977 448 Q CA 1.714 57.399 55.803 -0.197 0.000 0.885 448 Q CB -0.410 28.278 28.738 -0.084 0.000 0.941 448 Q HN 0.597 nan 8.270 nan 0.000 0.464 449 E N 0.946 120.970 120.200 -0.293 0.000 2.347 449 E HA -0.031 4.329 4.350 0.017 0.000 0.196 449 E C 1.868 178.229 176.600 -0.399 0.000 1.008 449 E CA 0.396 56.577 56.400 -0.365 0.000 0.852 449 E CB -0.065 29.480 29.700 -0.259 0.000 0.783 449 E HN 0.224 nan 8.360 nan 0.000 0.505 450 V N 0.384 120.137 119.914 -0.268 0.000 2.490 450 V HA -0.286 3.845 4.120 0.017 0.000 0.250 450 V C 2.237 178.169 176.094 -0.270 0.000 1.061 450 V CA 1.638 63.875 62.300 -0.105 0.000 1.064 450 V CB -0.823 31.148 31.823 0.247 0.000 0.670 450 V HN 0.380 nan 8.190 nan 0.000 0.461 451 A N -0.557 121.822 122.820 -0.735 0.000 1.978 451 A HA -0.241 4.089 4.320 0.017 0.000 0.220 451 A C 2.186 179.578 177.584 -0.319 0.000 1.170 451 A CA 1.562 53.219 52.037 -0.635 0.000 0.636 451 A CB -0.350 18.110 19.000 -0.900 0.000 0.810 451 A HN 0.547 nan 8.150 nan 0.000 0.448 452 Q N -0.683 118.864 119.800 -0.422 0.000 2.172 452 Q HA -0.033 4.317 4.340 0.017 0.000 0.200 452 Q C 2.102 178.016 176.000 -0.144 0.000 0.964 452 Q CA 1.307 56.864 55.803 -0.410 0.000 0.855 452 Q CB -0.513 27.639 28.738 -0.978 0.000 0.918 452 Q HN 0.792 nan 8.270 nan 0.000 0.444 453 M N -0.127 119.413 119.600 -0.100 0.000 2.117 453 M HA -0.152 4.338 4.480 0.017 0.000 0.262 453 M C 2.236 178.610 176.300 0.123 0.000 1.065 453 M CA 1.163 56.567 55.300 0.173 0.000 1.114 453 M CB -0.361 32.337 32.600 0.163 0.000 1.361 453 M HN -0.029 nan 8.290 nan 0.000 0.408 454 V N 0.108 120.061 119.914 0.066 0.000 2.295 454 V HA -0.276 3.854 4.120 0.017 0.000 0.246 454 V C 2.407 178.546 176.094 0.076 0.000 1.049 454 V CA 1.956 64.305 62.300 0.082 0.000 1.024 454 V CB -0.828 31.052 31.823 0.096 0.000 0.648 454 V HN 0.470 nan 8.190 nan 0.000 0.447 455 R N -0.128 120.404 120.500 0.054 0.000 2.091 455 R HA -0.133 4.217 4.340 0.017 0.000 0.238 455 R C 1.913 178.269 176.300 0.094 0.000 1.136 455 R CA 1.636 57.775 56.100 0.066 0.000 0.959 455 R CB -0.174 30.154 30.300 0.045 0.000 0.856 455 R HN 0.458 nan 8.270 nan 0.000 0.437 456 L N 0.559 121.861 121.223 0.132 0.000 2.628 456 L HA 0.153 4.503 4.340 0.017 0.000 0.229 456 L C 0.076 177.010 176.870 0.106 0.000 1.137 456 L CA 0.138 55.058 54.840 0.133 0.000 0.909 456 L CB 0.121 42.292 42.059 0.188 0.000 1.137 456 L HN 0.173 nan 8.230 nan 0.000 0.470 457 K N 0.707 121.167 120.400 0.100 0.000 3.125 457 K HA -0.162 4.168 4.320 0.017 0.000 0.268 457 K C -0.464 176.186 176.600 0.082 0.000 1.078 457 K CA 0.397 56.734 56.287 0.082 0.000 0.775 457 K CB -1.894 30.645 32.500 0.064 0.000 1.253 457 K HN 0.295 nan 8.250 nan 0.000 0.486 458 L N 0.874 122.161 121.223 0.106 0.000 2.290 458 L HA 0.243 4.593 4.340 0.017 0.000 0.284 458 L C -1.628 175.295 176.870 0.089 0.000 1.078 458 L CA -2.153 52.746 54.840 0.098 0.000 0.815 458 L CB 0.480 42.618 42.059 0.132 0.000 1.162 458 L HN -0.146 nan 8.230 nan 0.000 0.435 459 P HA 0.072 nan 4.420 nan 0.000 0.226 459 P C -0.194 177.140 177.300 0.057 0.000 1.758 459 P CA -0.107 63.027 63.100 0.057 0.000 0.896 459 P CB -0.105 31.623 31.700 0.047 0.000 1.784 460 V N 1.510 121.466 119.914 0.071 0.000 2.637 460 V HA 0.056 4.186 4.120 0.017 0.000 0.296 460 V C 0.966 177.075 176.094 0.025 0.000 1.046 460 V CA 0.032 62.372 62.300 0.065 0.000 1.066 460 V CB 0.465 32.343 31.823 0.093 0.000 0.968 460 V HN 0.184 nan 8.190 nan 0.000 0.483 461 I N 5.912 126.483 120.570 0.001 0.000 2.312 461 I HA 0.414 4.594 4.170 0.017 0.000 0.290 461 I C -0.280 175.746 176.117 -0.151 0.000 1.008 461 I CA -0.125 61.112 61.300 -0.106 0.000 1.226 461 I CB 0.992 38.930 38.000 -0.103 0.000 1.371 461 I HN 0.436 nan 8.210 nan 0.000 0.468 462 I N 6.466 126.900 120.570 -0.226 0.000 2.330 462 I HA 0.281 4.462 4.170 0.017 0.000 0.289 462 I C -0.753 175.167 176.117 -0.328 0.000 1.001 462 I CA -0.427 60.782 61.300 -0.151 0.000 1.193 462 I CB 0.868 38.843 38.000 -0.040 0.000 1.345 462 I HN 0.364 nan 8.210 nan 0.000 0.461 463 F N 6.852 126.786 119.950 -0.027 0.000 2.335 463 F HA 0.256 4.793 4.527 0.016 0.000 0.365 463 F C 0.089 175.824 175.800 -0.108 0.000 1.122 463 F CA -0.514 57.455 58.000 -0.052 0.000 1.151 463 F CB 0.758 39.746 39.000 -0.021 0.000 1.282 463 F HN 0.297 nan 8.300 nan 0.000 0.513 464 L N 6.188 127.357 121.223 -0.090 0.000 2.261 464 L HA 0.397 4.747 4.340 0.017 0.000 0.289 464 L C -0.559 176.171 176.870 -0.234 0.000 1.059 464 L CA -0.421 54.258 54.840 -0.268 0.000 0.816 464 L CB 0.385 42.120 42.059 -0.540 0.000 1.191 464 L HN 0.351 nan 8.230 nan 0.000 0.431 465 I N 5.389 125.852 120.570 -0.177 0.000 2.294 465 I HA 0.123 4.304 4.170 0.017 0.000 0.295 465 I C 0.497 176.483 176.117 -0.218 0.000 1.098 465 I CA -0.118 61.099 61.300 -0.138 0.000 1.277 465 I CB -0.021 37.951 38.000 -0.046 0.000 1.434 465 I HN 0.540 nan 8.210 nan 0.000 0.498 466 N N 6.718 125.245 118.700 -0.288 0.000 2.645 466 N HA 0.091 4.841 4.740 0.017 0.000 0.233 466 N C 0.198 175.655 175.510 -0.089 0.000 1.058 466 N CA -0.220 52.661 53.050 -0.281 0.000 0.942 466 N CB 0.217 38.381 38.487 -0.539 0.000 1.210 466 N HN 0.458 nan 8.380 nan 0.000 0.512 467 N N 2.969 121.683 118.700 0.023 0.000 2.389 467 N HA 0.019 4.769 4.740 0.017 0.000 0.260 467 N C -0.419 175.238 175.510 0.244 0.000 1.191 467 N CA -0.617 52.504 53.050 0.117 0.000 0.885 467 N CB -0.540 38.012 38.487 0.107 0.000 1.162 467 N HN 0.319 nan 8.380 nan 0.000 0.512 468 Y N 1.539 121.875 120.300 0.060 0.000 3.389 468 Y HA -0.167 4.394 4.550 0.017 0.000 0.213 468 Y C 1.169 177.121 175.900 0.087 0.000 1.272 468 Y CA 0.845 58.998 58.100 0.088 0.000 1.444 468 Y CB -1.650 36.872 38.460 0.102 0.000 1.445 468 Y HN 0.663 nan 8.280 nan 0.000 0.583 469 G N 0.042 108.883 108.800 0.068 0.000 2.143 469 G HA2 -0.374 3.596 3.960 0.017 0.000 0.248 469 G HA3 -0.374 3.596 3.960 0.017 0.000 0.248 469 G C -0.060 174.831 174.900 -0.014 0.000 0.991 469 G CA -0.028 45.050 45.100 -0.037 0.000 0.689 469 G HN 1.037 nan 8.290 nan 0.000 0.522 470 Y N 2.719 122.997 120.300 -0.036 0.000 2.537 470 Y HA 0.453 5.014 4.550 0.018 0.000 0.339 470 Y C 1.095 176.982 175.900 -0.022 0.000 1.066 470 Y CA 0.820 58.906 58.100 -0.024 0.000 1.357 470 Y CB 0.510 38.973 38.460 0.006 0.000 1.175 470 Y HN 0.455 nan 8.280 nan 0.000 0.525 471 T N 2.350 116.587 114.554 -0.529 0.000 2.864 471 T HA 0.240 4.600 4.350 0.017 0.000 0.289 471 T C 0.589 174.990 174.700 -0.498 0.000 1.082 471 T CA -0.792 61.099 62.100 -0.348 0.000 1.009 471 T CB 1.177 69.934 68.868 -0.186 0.000 1.234 471 T HN 0.519 nan 8.240 nan 0.000 0.526 472 I N 0.958 121.387 120.570 -0.234 0.000 2.335 472 I HA -0.030 4.150 4.170 0.017 0.000 0.251 472 I C 2.095 178.116 176.117 -0.159 0.000 1.129 472 I CA 1.482 62.681 61.300 -0.168 0.000 1.402 472 I CB -0.987 36.981 38.000 -0.052 0.000 1.069 472 I HN 0.785 nan 8.210 nan 0.000 0.424 473 E N -0.255 119.863 120.200 -0.136 0.000 2.130 473 E HA -0.215 4.145 4.350 0.017 0.000 0.196 473 E C 2.308 178.865 176.600 -0.071 0.000 0.998 473 E CA 1.610 57.975 56.400 -0.058 0.000 0.806 473 E CB -0.606 29.078 29.700 -0.028 0.000 0.738 473 E HN 0.475 nan 8.360 nan 0.000 0.459 474 V N -0.239 119.539 119.914 -0.225 0.000 3.217 474 V HA -0.027 4.104 4.120 0.017 0.000 0.264 474 V C 1.622 177.649 176.094 -0.113 0.000 1.135 474 V CA 1.432 63.612 62.300 -0.201 0.000 1.142 474 V CB -0.078 31.558 31.823 -0.311 0.000 0.754 474 V HN 0.338 nan 8.190 nan 0.000 0.484 475 M N 0.052 119.581 119.600 -0.117 0.000 2.447 475 M HA 0.147 4.637 4.480 0.017 0.000 0.266 475 M C 1.799 178.090 176.300 -0.015 0.000 1.120 475 M CA 1.997 57.289 55.300 -0.013 0.000 1.166 475 M CB 0.132 32.748 32.600 0.027 0.000 1.349 475 M HN 0.489 nan 8.290 nan 0.000 0.463 476 I N -3.416 117.144 120.570 -0.018 0.000 3.526 476 I HA 0.161 4.341 4.170 0.017 0.000 0.294 476 I C 0.233 176.365 176.117 0.025 0.000 1.229 476 I CA 0.393 61.690 61.300 -0.006 0.000 1.408 476 I CB -0.055 37.938 38.000 -0.012 0.000 1.127 476 I HN 0.242 nan 8.210 nan 0.000 0.439 477 H N 1.421 120.480 119.070 -0.018 0.000 2.490 477 H HA 0.347 4.914 4.556 0.018 0.000 0.230 477 H C -1.306 174.051 175.328 0.047 0.000 1.417 477 H CA -0.625 55.439 56.048 0.026 0.000 1.449 477 H CB 0.374 30.163 29.762 0.045 0.000 1.649 477 H HN 0.164 nan 8.280 nan 0.000 0.519 478 D N 1.092 121.527 120.400 0.059 0.000 2.382 478 D HA 0.483 5.133 4.640 0.017 0.000 0.245 478 D C 0.346 176.577 176.300 -0.116 0.000 1.120 478 D CA 0.975 54.961 54.000 -0.023 0.000 0.890 478 D CB 1.022 41.789 40.800 -0.055 0.000 1.201 478 D HN 0.672 nan 8.370 nan 0.000 0.433 479 G N 2.122 110.683 108.800 -0.398 0.000 2.547 479 G HA2 0.297 4.267 3.960 0.017 0.000 0.291 479 G HA3 0.297 4.267 3.960 0.017 0.000 0.291 479 G C -2.341 172.070 174.900 -0.815 0.000 1.471 479 G CA -0.937 43.673 45.100 -0.816 0.000 0.798 479 G HN 0.245 nan 8.290 nan 0.000 0.504 480 P HA -0.068 nan 4.420 nan 0.000 0.219 480 P C 1.248 178.401 177.300 -0.245 0.000 1.146 480 P CA 1.200 64.120 63.100 -0.300 0.000 0.808 480 P CB -0.120 31.490 31.700 -0.151 0.000 0.779 481 Y N -1.916 118.373 120.300 -0.018 0.000 2.571 481 Y HA 0.085 4.646 4.550 0.019 0.000 0.294 481 Y C 1.510 177.380 175.900 -0.050 0.000 1.141 481 Y CA 0.125 58.207 58.100 -0.029 0.000 1.308 481 Y CB -2.024 36.419 38.460 -0.029 0.000 1.002 481 Y HN -0.079 nan 8.280 nan 0.000 0.551 482 N N 0.323 119.010 118.700 -0.022 0.000 2.422 482 N HA -0.046 4.704 4.740 0.017 0.000 0.181 482 N C -0.515 174.937 175.510 -0.096 0.000 1.080 482 N CA 0.290 53.328 53.050 -0.020 0.000 0.893 482 N CB -0.203 38.239 38.487 -0.075 0.000 0.973 482 N HN 0.373 nan 8.380 nan 0.000 0.456 483 N N 1.208 119.836 118.700 -0.121 0.000 2.524 483 N HA 0.292 5.042 4.740 0.017 0.000 0.283 483 N C 0.307 175.739 175.510 -0.131 0.000 1.142 483 N CA -0.254 52.685 53.050 -0.184 0.000 0.984 483 N CB 1.674 40.056 38.487 -0.174 0.000 1.155 483 N HN 0.176 nan 8.380 nan 0.000 0.467 484 I N -2.776 117.680 120.570 -0.190 0.000 3.108 484 I HA 0.591 4.772 4.170 0.017 0.000 0.312 484 I C -0.246 175.893 176.117 0.037 0.000 1.095 484 I CA -1.252 60.013 61.300 -0.058 0.000 1.000 484 I CB 1.924 39.893 38.000 -0.051 0.000 1.229 484 I HN 0.064 nan 8.210 nan 0.000 0.454 485 K N 3.055 123.538 120.400 0.138 0.000 2.312 485 K HA 0.206 4.536 4.320 0.017 0.000 0.287 485 K C -0.472 176.306 176.600 0.298 0.000 1.062 485 K CA 0.098 56.539 56.287 0.257 0.000 0.934 485 K CB 0.327 33.004 32.500 0.294 0.000 1.027 485 K HN 0.688 nan 8.250 nan 0.000 0.478 486 N N 3.750 122.692 118.700 0.403 0.000 2.513 486 N HA 0.150 4.900 4.740 0.017 0.000 0.268 486 N C -1.107 174.579 175.510 0.293 0.000 1.180 486 N CA -0.078 53.167 53.050 0.324 0.000 0.948 486 N CB 0.360 38.996 38.487 0.249 0.000 1.083 486 N HN 0.340 nan 8.380 nan 0.000 0.455 487 W N 0.640 121.751 121.300 -0.315 0.000 2.671 487 W HA 0.262 4.932 4.660 0.016 0.000 0.360 487 W C -0.120 176.064 176.519 -0.558 0.000 1.128 487 W CA -0.881 56.148 57.345 -0.527 0.000 1.184 487 W CB -0.004 28.983 29.460 -0.788 0.000 1.415 487 W HN 0.440 nan 8.180 nan 0.000 0.604 488 D N 0.507 120.856 120.400 -0.086 0.000 2.483 488 D HA 0.082 4.732 4.640 0.017 0.000 0.220 488 D C 0.573 176.858 176.300 -0.025 0.000 1.173 488 D CA -0.113 53.873 54.000 -0.024 0.000 0.964 488 D CB -0.167 40.638 40.800 0.008 0.000 1.046 488 D HN 0.171 nan 8.370 nan 0.000 0.517 489 Y N 2.238 122.628 120.300 0.150 0.000 2.224 489 Y HA -0.114 4.446 4.550 0.017 0.000 0.289 489 Y C 2.487 178.400 175.900 0.022 0.000 1.146 489 Y CA 1.159 59.312 58.100 0.088 0.000 1.182 489 Y CB -0.472 37.915 38.460 -0.122 0.000 0.983 489 Y HN 0.498 nan 8.280 nan 0.000 0.524 490 A N 0.294 123.213 122.820 0.164 0.000 1.902 490 A HA -0.119 4.211 4.320 0.017 0.000 0.217 490 A C 2.563 180.181 177.584 0.057 0.000 1.181 490 A CA 1.744 53.840 52.037 0.098 0.000 0.623 490 A CB -1.477 17.593 19.000 0.115 0.000 0.818 490 A HN 0.467 nan 8.150 nan 0.000 0.443 491 G N -0.678 108.145 108.800 0.038 0.000 2.509 491 G HA2 -0.051 3.919 3.960 0.017 0.000 0.218 491 G HA3 -0.051 3.919 3.960 0.017 0.000 0.218 491 G C 1.345 176.202 174.900 -0.072 0.000 1.124 491 G CA 0.973 46.066 45.100 -0.013 0.000 0.776 491 G HN 0.442 nan 8.290 nan 0.000 0.547 492 L N 0.221 121.398 121.223 -0.076 0.000 2.191 492 L HA 0.071 4.421 4.340 0.017 0.000 0.212 492 L C 2.589 179.265 176.870 -0.324 0.000 1.103 492 L CA 1.226 55.918 54.840 -0.247 0.000 0.769 492 L CB -0.273 41.731 42.059 -0.091 0.000 0.908 492 L HN 0.076 nan 8.230 nan 0.000 0.438 493 M N -0.834 118.726 119.600 -0.068 0.000 2.080 493 M HA -0.173 4.317 4.480 0.017 0.000 0.260 493 M C 2.139 178.453 176.300 0.024 0.000 1.068 493 M CA 1.509 56.834 55.300 0.042 0.000 1.109 493 M CB -1.152 31.494 32.600 0.078 0.000 1.342 493 M HN 0.238 nan 8.290 nan 0.000 0.405 494 E N -0.143 120.048 120.200 -0.015 0.000 2.106 494 E HA -0.090 4.270 4.350 0.017 0.000 0.192 494 E C 2.316 178.904 176.600 -0.019 0.000 0.984 494 E CA 0.858 57.257 56.400 -0.002 0.000 0.806 494 E CB -0.501 29.192 29.700 -0.010 0.000 0.750 494 E HN 0.305 nan 8.360 nan 0.000 0.458 495 V N 1.040 120.890 119.914 -0.107 0.000 2.287 495 V HA -0.249 3.881 4.120 0.017 0.000 0.248 495 V C 2.120 178.225 176.094 0.019 0.000 1.053 495 V CA 1.669 63.895 62.300 -0.124 0.000 1.027 495 V CB -0.584 31.062 31.823 -0.296 0.000 0.646 495 V HN 0.124 nan 8.190 nan 0.000 0.447 496 F N 0.650 120.626 119.950 0.042 0.000 2.234 496 F HA -0.044 4.494 4.527 0.017 0.000 0.299 496 F C 2.289 178.114 175.800 0.042 0.000 1.087 496 F CA 0.678 58.705 58.000 0.043 0.000 1.340 496 F CB -1.222 37.812 39.000 0.058 0.000 1.031 496 F HN 0.223 nan 8.300 nan 0.000 0.500 497 N N 0.321 119.147 118.700 0.210 0.000 2.120 497 N HA -0.088 4.662 4.740 0.017 0.000 0.188 497 N C 1.809 177.382 175.510 0.106 0.000 1.024 497 N CA 1.408 54.538 53.050 0.133 0.000 0.852 497 N CB -0.778 37.763 38.487 0.091 0.000 1.003 497 N HN 0.282 nan 8.380 nan 0.000 0.424 498 G N 1.174 110.029 108.800 0.092 0.000 2.305 498 G HA2 -0.296 3.674 3.960 0.017 0.000 0.287 498 G HA3 -0.296 3.674 3.960 0.017 0.000 0.287 498 G C -0.274 174.652 174.900 0.044 0.000 1.036 498 G CA -0.010 45.132 45.100 0.069 0.000 0.887 498 G HN 0.281 nan 8.290 nan 0.000 0.505 499 N N 0.448 119.169 118.700 0.034 0.000 2.458 499 N HA 0.406 5.156 4.740 0.017 0.000 0.258 499 N C 1.350 176.859 175.510 -0.001 0.000 1.219 499 N CA 1.425 54.487 53.050 0.021 0.000 0.902 499 N CB 0.911 39.411 38.487 0.021 0.000 1.076 499 N HN 1.390 nan 8.380 nan 0.000 0.455 500 G N 0.188 108.982 108.800 -0.010 0.000 2.137 500 G HA2 -0.161 3.809 3.960 0.017 0.000 0.237 500 G HA3 -0.161 3.809 3.960 0.017 0.000 0.237 500 G C 0.459 175.317 174.900 -0.069 0.000 1.002 500 G CA 0.250 45.331 45.100 -0.033 0.000 0.702 500 G HN 0.891 nan 8.290 nan 0.000 0.515 501 G N -1.774 106.988 108.800 -0.063 0.000 3.217 501 G HA2 0.592 4.562 3.960 0.017 0.000 0.213 501 G HA3 0.592 4.562 3.960 0.017 0.000 0.213 501 G C 0.630 175.459 174.900 -0.119 0.000 1.294 501 G CA 0.007 45.024 45.100 -0.138 0.000 0.987 501 G HN 0.075 nan 8.290 nan 0.000 0.584 502 Y N 0.755 121.065 120.300 0.015 0.000 2.165 502 Y HA -0.020 4.540 4.550 0.017 0.000 0.286 502 Y C 1.738 177.648 175.900 0.016 0.000 1.155 502 Y CA 1.789 59.897 58.100 0.013 0.000 1.164 502 Y CB -0.122 38.344 38.460 0.011 0.000 0.978 502 Y HN 0.619 nan 8.280 nan 0.000 0.513 503 D N -1.887 118.617 120.400 0.172 0.000 2.720 503 D HA 0.532 5.182 4.640 0.017 0.000 0.232 503 D C -0.372 175.973 176.300 0.076 0.000 1.173 503 D CA -0.277 53.788 54.000 0.107 0.000 1.082 503 D CB 0.638 41.498 40.800 0.100 0.000 1.235 503 D HN 0.012 nan 8.370 nan 0.000 0.636 504 S N -2.621 113.121 115.700 0.070 0.000 2.688 504 S HA 0.835 5.315 4.470 0.017 0.000 0.275 504 S C -0.527 174.114 174.600 0.068 0.000 1.175 504 S CA -0.499 57.737 58.200 0.060 0.000 0.818 504 S CB 1.473 64.702 63.200 0.048 0.000 1.157 504 S HN 1.206 nan 8.310 nan 0.000 0.482 505 G N -1.107 107.732 108.800 0.066 0.000 2.703 505 G HA2 0.704 4.674 3.960 0.017 0.000 0.294 505 G HA3 0.704 4.674 3.960 0.017 0.000 0.294 505 G C -0.521 174.420 174.900 0.067 0.000 1.451 505 G CA -0.225 44.920 45.100 0.075 0.000 0.869 505 G HN 1.494 nan 8.290 nan 0.000 0.516 506 A N 0.367 123.228 122.820 0.068 0.000 2.637 506 A HA 0.709 5.039 4.320 0.017 0.000 0.293 506 A C 1.025 178.648 177.584 0.064 0.000 1.216 506 A CA 0.455 52.528 52.037 0.059 0.000 0.956 506 A CB -0.156 18.874 19.000 0.051 0.000 1.174 506 A HN 1.461 nan 8.150 nan 0.000 0.525 507 G N 0.033 108.882 108.800 0.081 0.000 2.539 507 G HA2 0.488 4.458 3.960 0.017 0.000 0.258 507 G HA3 0.488 4.458 3.960 0.017 0.000 0.258 507 G C -0.325 174.617 174.900 0.069 0.000 1.202 507 G CA -0.339 44.814 45.100 0.088 0.000 0.851 507 G HN 0.339 nan 8.290 nan 0.000 0.556 508 K N -0.080 120.355 120.400 0.057 0.000 2.378 508 K HA 0.544 4.874 4.320 0.017 0.000 0.252 508 K C -0.320 176.301 176.600 0.035 0.000 0.931 508 K CA -0.688 55.622 56.287 0.040 0.000 0.794 508 K CB 2.505 35.020 32.500 0.025 0.000 1.181 508 K HN 0.589 nan 8.250 nan 0.000 0.425 509 G N 3.228 112.048 108.800 0.035 0.000 2.487 509 G HA2 0.621 4.591 3.960 0.017 0.000 0.314 509 G HA3 0.621 4.591 3.960 0.017 0.000 0.314 509 G C -0.851 174.070 174.900 0.034 0.000 1.267 509 G CA -0.501 44.619 45.100 0.033 0.000 0.937 509 G HN 0.362 nan 8.290 nan 0.000 0.481 510 L N 1.256 122.496 121.223 0.029 0.000 2.354 510 L HA 0.620 4.970 4.340 0.017 0.000 0.264 510 L C -0.092 176.831 176.870 0.087 0.000 1.008 510 L CA -1.070 53.797 54.840 0.045 0.000 0.819 510 L CB 2.679 44.752 42.059 0.024 0.000 1.339 510 L HN 0.333 nan 8.230 nan 0.000 0.420 511 K N 1.188 121.662 120.400 0.124 0.000 2.203 511 K HA 0.855 5.185 4.320 0.017 0.000 0.251 511 K C -1.024 175.687 176.600 0.185 0.000 0.944 511 K CA -0.662 55.763 56.287 0.231 0.000 0.829 511 K CB 2.369 35.019 32.500 0.250 0.000 1.125 511 K HN 0.665 nan 8.250 nan 0.000 0.430 512 A N 2.334 125.316 122.820 0.269 0.000 2.414 512 A HA 0.325 4.655 4.320 0.017 0.000 0.286 512 A C -0.353 177.379 177.584 0.248 0.000 1.073 512 A CA -0.719 51.434 52.037 0.193 0.000 0.727 512 A CB 0.745 19.841 19.000 0.160 0.000 1.215 512 A HN 0.821 nan 8.150 nan 0.000 0.430 513 K N 0.793 121.268 120.400 0.125 0.000 2.402 513 K HA 0.171 4.501 4.320 0.017 0.000 0.203 513 K C 0.298 176.936 176.600 0.062 0.000 1.077 513 K CA 0.845 57.185 56.287 0.089 0.000 1.051 513 K CB 1.043 33.505 32.500 -0.064 0.000 0.907 513 K HN 0.833 nan 8.250 nan 0.000 0.554 514 T N -4.236 110.353 114.554 0.058 0.000 2.883 514 T HA 0.363 4.723 4.350 0.017 0.000 0.296 514 T C 1.135 175.866 174.700 0.051 0.000 1.117 514 T CA -0.509 61.617 62.100 0.043 0.000 1.006 514 T CB 1.758 70.641 68.868 0.024 0.000 1.191 514 T HN -0.012 nan 8.240 nan 0.000 0.508 515 G N 0.129 108.954 108.800 0.041 0.000 2.442 515 G HA2 0.063 4.033 3.960 0.017 0.000 0.219 515 G HA3 0.063 4.033 3.960 0.017 0.000 0.219 515 G C 1.444 176.370 174.900 0.043 0.000 1.141 515 G CA 0.837 45.962 45.100 0.041 0.000 0.763 515 G HN 1.137 nan 8.290 nan 0.000 0.554 516 G N 0.514 109.335 108.800 0.035 0.000 2.402 516 G HA2 -0.106 3.864 3.960 0.017 0.000 0.216 516 G HA3 -0.106 3.864 3.960 0.017 0.000 0.216 516 G C 1.613 176.537 174.900 0.040 0.000 1.162 516 G CA 1.005 46.125 45.100 0.033 0.000 0.777 516 G HN 0.523 nan 8.290 nan 0.000 0.539 517 E N -0.383 119.843 120.200 0.044 0.000 2.106 517 E HA -0.059 4.301 4.350 0.017 0.000 0.192 517 E C 2.359 179.001 176.600 0.070 0.000 0.984 517 E CA 0.482 56.913 56.400 0.051 0.000 0.806 517 E CB -0.130 29.599 29.700 0.050 0.000 0.750 517 E HN 0.323 nan 8.360 nan 0.000 0.458 518 L N 1.085 122.358 121.223 0.085 0.000 2.046 518 L HA -0.122 4.228 4.340 0.017 0.000 0.208 518 L C 2.210 179.145 176.870 0.108 0.000 1.077 518 L CA 1.991 56.899 54.840 0.114 0.000 0.747 518 L CB -0.677 41.455 42.059 0.123 0.000 0.896 518 L HN 0.033 nan 8.230 nan 0.000 0.432 519 A N -0.889 121.980 122.820 0.081 0.000 1.908 519 A HA -0.182 4.148 4.320 0.017 0.000 0.218 519 A C 2.132 179.755 177.584 0.064 0.000 1.181 519 A CA 1.723 53.803 52.037 0.071 0.000 0.627 519 A CB -0.538 18.493 19.000 0.051 0.000 0.818 519 A HN 0.530 nan 8.150 nan 0.000 0.445 520 E N -0.042 120.191 120.200 0.055 0.000 2.072 520 E HA -0.083 4.277 4.350 0.017 0.000 0.191 520 E C 2.378 179.006 176.600 0.046 0.000 0.985 520 E CA 1.242 57.669 56.400 0.044 0.000 0.801 520 E CB -0.789 28.933 29.700 0.036 0.000 0.750 520 E HN 0.561 nan 8.360 nan 0.000 0.452 521 A N 1.342 124.194 122.820 0.054 0.000 1.908 521 A HA -0.161 4.170 4.320 0.017 0.000 0.218 521 A C 2.367 179.972 177.584 0.036 0.000 1.181 521 A CA 1.236 53.298 52.037 0.041 0.000 0.627 521 A CB -0.735 18.294 19.000 0.048 0.000 0.818 521 A HN 0.191 nan 8.150 nan 0.000 0.445 522 I N -0.614 120.003 120.570 0.077 0.000 2.286 522 I HA -0.283 3.897 4.170 0.017 0.000 0.248 522 I C 2.484 178.640 176.117 0.064 0.000 1.115 522 I CA 1.549 62.907 61.300 0.097 0.000 1.392 522 I CB -0.244 37.858 38.000 0.171 0.000 1.065 522 I HN 0.325 nan 8.210 nan 0.000 0.418 523 K N 0.243 120.675 120.400 0.055 0.000 2.057 523 K HA -0.111 4.219 4.320 0.017 0.000 0.206 523 K C 2.086 178.704 176.600 0.031 0.000 1.050 523 K CA 1.163 57.475 56.287 0.042 0.000 0.935 523 K CB -0.173 32.349 32.500 0.038 0.000 0.715 523 K HN 0.153 nan 8.250 nan 0.000 0.439 524 V N 1.532 121.462 119.914 0.026 0.000 2.332 524 V HA -0.273 3.857 4.120 0.017 0.000 0.248 524 V C 2.374 178.476 176.094 0.012 0.000 1.055 524 V CA 2.070 64.381 62.300 0.019 0.000 1.038 524 V CB -0.695 31.137 31.823 0.016 0.000 0.651 524 V HN 0.353 nan 8.190 nan 0.000 0.450 525 A N -0.297 122.524 122.820 0.002 0.000 1.902 525 A HA -0.138 4.192 4.320 0.017 0.000 0.217 525 A C 2.204 179.792 177.584 0.007 0.000 1.181 525 A CA 1.696 53.724 52.037 -0.015 0.000 0.623 525 A CB -0.520 18.441 19.000 -0.065 0.000 0.818 525 A HN 0.503 nan 8.150 nan 0.000 0.443 526 L N -0.941 120.296 121.223 0.024 0.000 2.131 526 L HA -0.164 4.187 4.340 0.017 0.000 0.210 526 L C 2.905 179.792 176.870 0.028 0.000 1.092 526 L CA 0.974 55.834 54.840 0.033 0.000 0.759 526 L CB -0.377 41.708 42.059 0.043 0.000 0.903 526 L HN 0.446 nan 8.230 nan 0.000 0.435 527 A N -0.846 121.989 122.820 0.025 0.000 2.123 527 A HA -0.081 4.249 4.320 0.017 0.000 0.214 527 A C 1.097 178.695 177.584 0.023 0.000 1.152 527 A CA 0.285 52.336 52.037 0.024 0.000 0.728 527 A CB -0.436 18.577 19.000 0.022 0.000 0.814 527 A HN 0.348 nan 8.150 nan 0.000 0.464 528 N N 1.220 119.933 118.700 0.022 0.000 2.402 528 N HA 0.093 4.843 4.740 0.017 0.000 0.259 528 N C 0.880 176.408 175.510 0.029 0.000 1.167 528 N CA 0.877 53.941 53.050 0.024 0.000 0.949 528 N CB 0.607 39.107 38.487 0.022 0.000 1.212 528 N HN 0.294 nan 8.380 nan 0.000 0.493 529 T N -1.368 113.204 114.554 0.030 0.000 3.069 529 T HA 0.171 4.531 4.350 0.017 0.000 0.252 529 T C 0.363 175.086 174.700 0.037 0.000 1.053 529 T CA 0.049 62.169 62.100 0.033 0.000 0.964 529 T CB 0.241 69.126 68.868 0.029 0.000 1.005 529 T HN 0.193 nan 8.240 nan 0.000 0.532 530 D N 1.074 121.497 120.400 0.039 0.000 2.369 530 D HA 0.375 5.025 4.640 0.017 0.000 0.211 530 D C 0.955 177.288 176.300 0.054 0.000 1.077 530 D CA 0.330 54.356 54.000 0.044 0.000 0.842 530 D CB 1.044 41.868 40.800 0.040 0.000 0.947 530 D HN 0.640 nan 8.370 nan 0.000 0.509 531 G N 0.769 109.603 108.800 0.056 0.000 2.451 531 G HA2 0.338 4.308 3.960 0.017 0.000 0.292 531 G HA3 0.338 4.308 3.960 0.017 0.000 0.292 531 G C -3.131 171.809 174.900 0.067 0.000 1.427 531 G CA -0.926 44.216 45.100 0.069 0.000 0.792 531 G HN -0.299 nan 8.290 nan 0.000 0.498 532 P HA 0.377 nan 4.420 nan 0.000 0.274 532 P C -0.605 176.727 177.300 0.052 0.000 1.237 532 P CA 0.136 63.280 63.100 0.074 0.000 0.793 532 P CB 1.310 33.075 31.700 0.108 0.000 0.977 533 T N 2.393 116.954 114.554 0.011 0.000 2.847 533 T HA 0.398 4.758 4.350 0.017 0.000 0.291 533 T C -0.281 174.374 174.700 -0.075 0.000 0.998 533 T CA -0.411 61.675 62.100 -0.024 0.000 0.967 533 T CB 0.570 69.407 68.868 -0.050 0.000 0.954 533 T HN 0.286 nan 8.240 nan 0.000 0.441 534 L N 5.129 126.324 121.223 -0.047 0.000 2.272 534 L HA 0.624 4.974 4.340 0.017 0.000 0.289 534 L C -0.938 175.861 176.870 -0.119 0.000 1.032 534 L CA -0.773 54.011 54.840 -0.093 0.000 0.810 534 L CB 0.376 42.413 42.059 -0.036 0.000 1.205 534 L HN 0.644 nan 8.230 nan 0.000 0.422 535 I N 5.096 125.543 120.570 -0.205 0.000 2.330 535 I HA 0.226 4.406 4.170 0.017 0.000 0.286 535 I C 0.046 176.107 176.117 -0.093 0.000 1.025 535 I CA -0.325 60.892 61.300 -0.138 0.000 1.197 535 I CB 1.369 39.243 38.000 -0.211 0.000 1.358 535 I HN 0.618 nan 8.210 nan 0.000 0.467 536 E N 6.293 126.466 120.200 -0.045 0.000 2.070 536 E HA 0.198 4.558 4.350 0.017 0.000 0.282 536 E C -1.084 175.464 176.600 -0.085 0.000 1.104 536 E CA -0.544 55.782 56.400 -0.124 0.000 0.876 536 E CB 0.558 30.218 29.700 -0.068 0.000 1.055 536 E HN 0.618 nan 8.360 nan 0.000 0.401 537 C N 6.163 125.387 119.300 -0.127 0.000 2.265 537 C HA 0.334 4.804 4.460 0.017 0.000 0.332 537 C C -0.343 174.586 174.990 -0.103 0.000 1.248 537 C CA -0.839 58.181 59.018 0.003 0.000 1.727 537 C CB -1.162 26.616 27.740 0.064 0.000 2.348 537 C HN 0.588 nan 8.230 nan 0.000 0.519 538 F N 5.002 124.972 119.950 0.034 0.000 2.404 538 F HA 0.570 5.107 4.527 0.018 0.000 0.358 538 F C 0.685 176.498 175.800 0.022 0.000 1.120 538 F CA -0.487 57.531 58.000 0.031 0.000 1.144 538 F CB 0.334 39.351 39.000 0.028 0.000 1.133 538 F HN 0.491 nan 8.300 nan 0.000 0.495 539 I N -0.166 120.485 120.570 0.135 0.000 2.828 539 I HA 0.910 5.091 4.170 0.017 0.000 0.302 539 I C 0.333 176.484 176.117 0.057 0.000 1.101 539 I CA -1.173 60.176 61.300 0.082 0.000 1.031 539 I CB 1.737 39.760 38.000 0.038 0.000 1.231 539 I HN 0.547 nan 8.210 nan 0.000 0.427 540 G N 3.004 111.814 108.800 0.016 0.000 2.684 540 G HA2 0.328 4.298 3.960 0.017 0.000 0.255 540 G HA3 0.328 4.298 3.960 0.017 0.000 0.255 540 G C -0.147 174.683 174.900 -0.117 0.000 1.219 540 G CA -0.759 44.326 45.100 -0.025 0.000 0.901 540 G HN 0.768 nan 8.290 nan 0.000 0.548 541 R N -0.540 119.846 120.500 -0.190 0.000 2.577 541 R HA 0.315 4.665 4.340 0.017 0.000 0.269 541 R C 0.256 176.089 176.300 -0.778 0.000 1.084 541 R CA -0.157 55.626 56.100 -0.529 0.000 1.163 541 R CB 0.528 30.651 30.300 -0.294 0.000 1.100 541 R HN 0.753 nan 8.270 nan 0.000 0.547 542 E N -0.471 118.700 120.200 -1.715 0.000 2.971 542 E HA -0.227 4.133 4.350 0.017 0.000 0.278 542 E C -0.896 175.503 176.600 -0.335 0.000 1.009 542 E CA 0.927 56.847 56.400 -0.800 0.000 0.862 542 E CB -0.763 28.740 29.700 -0.328 0.000 1.436 542 E HN 0.499 nan 8.360 nan 0.000 0.434 543 D N 0.759 120.971 120.400 -0.313 0.000 2.462 543 D HA 0.343 4.993 4.640 0.017 0.000 0.249 543 D C -0.481 175.805 176.300 -0.023 0.000 1.117 543 D CA -0.346 53.586 54.000 -0.114 0.000 0.900 543 D CB 0.153 40.898 40.800 -0.092 0.000 1.039 543 D HN 0.279 nan 8.370 nan 0.000 0.516 544 C N 0.703 120.013 119.300 0.016 0.000 3.318 544 C HA 0.883 5.353 4.460 0.017 0.000 0.329 544 C C 0.615 175.607 174.990 0.004 0.000 1.449 544 C CA -0.693 58.352 59.018 0.044 0.000 1.397 544 C CB 0.745 28.547 27.740 0.102 0.000 1.810 544 C HN 0.519 nan 8.230 nan 0.000 0.449 545 T N -1.180 113.367 114.554 -0.012 0.000 2.856 545 T HA 0.242 4.602 4.350 0.017 0.000 0.306 545 T C 0.656 175.297 174.700 -0.099 0.000 1.062 545 T CA 0.360 62.436 62.100 -0.040 0.000 1.083 545 T CB 0.386 69.245 68.868 -0.015 0.000 0.984 545 T HN 0.817 nan 8.240 nan 0.000 0.542 546 E N 0.996 121.147 120.200 -0.080 0.000 2.106 546 E HA -0.137 4.224 4.350 0.017 0.000 0.192 546 E C 2.087 178.593 176.600 -0.156 0.000 0.984 546 E CA 1.229 57.574 56.400 -0.091 0.000 0.806 546 E CB -0.060 29.606 29.700 -0.055 0.000 0.750 546 E HN 0.785 nan 8.360 nan 0.000 0.458 547 E N 0.915 120.999 120.200 -0.193 0.000 2.058 547 E HA -0.207 4.153 4.350 0.017 0.000 0.194 547 E C 1.952 178.161 176.600 -0.652 0.000 0.997 547 E CA 0.715 56.938 56.400 -0.295 0.000 0.801 547 E CB -0.191 29.437 29.700 -0.120 0.000 0.746 547 E HN 0.103 nan 8.360 nan 0.000 0.450 548 L N 0.278 120.898 121.223 -1.005 0.000 2.042 548 L HA -0.181 4.169 4.340 0.017 0.000 0.210 548 L C 2.024 178.675 176.870 -0.365 0.000 1.076 548 L CA 1.530 55.715 54.840 -1.092 0.000 0.749 548 L CB -0.414 41.222 42.059 -0.706 0.000 0.893 548 L HN 0.030 nan 8.230 nan 0.000 0.432 549 V N -0.276 119.494 119.914 -0.240 0.000 2.270 549 V HA -0.275 3.856 4.120 0.017 0.000 0.245 549 V C 2.603 178.633 176.094 -0.107 0.000 1.043 549 V CA 2.128 64.355 62.300 -0.122 0.000 1.014 549 V CB -0.695 31.080 31.823 -0.081 0.000 0.645 549 V HN 0.449 nan 8.190 nan 0.000 0.447 550 K N -1.125 119.207 120.400 -0.113 0.000 2.009 550 K HA -0.264 4.066 4.320 0.017 0.000 0.210 550 K C 1.998 178.550 176.600 -0.081 0.000 1.049 550 K CA 2.251 58.486 56.287 -0.086 0.000 0.929 550 K CB -0.373 32.083 32.500 -0.074 0.000 0.714 550 K HN 0.624 nan 8.250 nan 0.000 0.440 551 W N 1.334 122.450 121.300 -0.307 0.000 2.358 551 W HA -0.109 4.561 4.660 0.016 0.000 0.303 551 W C 1.958 178.337 176.519 -0.234 0.000 1.208 551 W CA 1.864 59.019 57.345 -0.316 0.000 1.274 551 W CB -0.606 28.594 29.460 -0.433 0.000 1.138 551 W HN 0.092 nan 8.180 nan 0.000 0.515 552 G N 0.648 109.381 108.800 -0.111 0.000 2.418 552 G HA2 -0.294 3.676 3.960 0.017 0.000 0.217 552 G HA3 -0.294 3.676 3.960 0.017 0.000 0.217 552 G C 1.490 176.193 174.900 -0.329 0.000 1.158 552 G CA 1.200 46.126 45.100 -0.290 0.000 0.771 552 G HN 0.313 nan 8.290 nan 0.000 0.545 553 K N -0.194 120.076 120.400 -0.217 0.000 2.097 553 K HA 0.020 4.351 4.320 0.017 0.000 0.205 553 K C 2.755 179.237 176.600 -0.196 0.000 1.050 553 K CA 0.525 56.713 56.287 -0.164 0.000 0.938 553 K CB -0.071 32.365 32.500 -0.107 0.000 0.718 553 K HN 0.027 nan 8.250 nan 0.000 0.442 554 R N 0.615 120.960 120.500 -0.258 0.000 2.075 554 R HA -0.063 4.287 4.340 0.017 0.000 0.232 554 R C 2.294 178.414 176.300 -0.301 0.000 1.126 554 R CA 0.961 56.916 56.100 -0.242 0.000 0.963 554 R CB -0.828 29.324 30.300 -0.247 0.000 0.858 554 R HN 0.066 nan 8.270 nan 0.000 0.435 555 V N 1.248 120.844 119.914 -0.529 0.000 2.427 555 V HA -0.170 3.960 4.120 0.017 0.000 0.248 555 V C 2.534 178.473 176.094 -0.259 0.000 1.051 555 V CA 1.689 63.688 62.300 -0.503 0.000 1.048 555 V CB -0.809 30.442 31.823 -0.953 0.000 0.666 555 V HN 0.297 nan 8.190 nan 0.000 0.456 556 A N 0.183 122.861 122.820 -0.237 0.000 1.902 556 A HA -0.127 4.203 4.320 0.017 0.000 0.217 556 A C 2.448 180.001 177.584 -0.052 0.000 1.181 556 A CA 2.084 54.057 52.037 -0.107 0.000 0.623 556 A CB -0.818 18.137 19.000 -0.075 0.000 0.818 556 A HN 0.558 nan 8.150 nan 0.000 0.443 557 A N -0.118 122.664 122.820 -0.064 0.000 1.908 557 A HA 0.111 4.441 4.320 0.017 0.000 0.218 557 A C 2.513 180.103 177.584 0.011 0.000 1.181 557 A CA 2.277 54.300 52.037 -0.024 0.000 0.627 557 A CB -1.038 17.944 19.000 -0.031 0.000 0.818 557 A HN 1.079 nan 8.150 nan 0.000 0.445 558 A N -0.021 122.806 122.820 0.013 0.000 1.902 558 A HA -0.216 4.114 4.320 0.017 0.000 0.217 558 A C 1.940 179.588 177.584 0.106 0.000 1.181 558 A CA 1.681 53.778 52.037 0.100 0.000 0.623 558 A CB -0.886 18.186 19.000 0.121 0.000 0.818 558 A HN 0.714 nan 8.150 nan 0.000 0.443 559 N N 0.000 118.735 118.700 0.058 0.000 2.104 559 N HA -0.158 4.592 4.740 0.017 0.000 0.190 559 N C 1.659 177.197 175.510 0.047 0.000 1.024 559 N CA 1.611 54.695 53.050 0.056 0.000 0.853 559 N CB -0.092 38.406 38.487 0.019 0.000 1.008 559 N HN 0.625 nan 8.380 nan 0.000 0.424 560 S N 0.761 116.484 115.700 0.038 0.000 2.556 560 S HA 0.054 4.534 4.470 0.017 0.000 0.216 560 S C 0.468 175.089 174.600 0.034 0.000 0.970 560 S CA -0.618 57.603 58.200 0.035 0.000 0.912 560 S CB -0.068 63.158 63.200 0.042 0.000 0.790 560 S HN 0.245 nan 8.310 nan 0.000 0.504 561 R N 2.442 122.967 120.500 0.042 0.000 2.585 561 R HA 0.152 4.502 4.340 0.017 0.000 0.275 561 R C 0.048 176.363 176.300 0.025 0.000 1.018 561 R CA -0.421 55.700 56.100 0.035 0.000 1.072 561 R CB 0.104 30.431 30.300 0.045 0.000 0.953 561 R HN 0.433 nan 8.270 nan 0.000 0.419 562 K N 2.817 123.227 120.400 0.017 0.000 2.230 562 K HA 0.256 4.586 4.320 0.017 0.000 0.253 562 K C -2.110 174.495 176.600 0.007 0.000 1.008 562 K CA -1.356 54.938 56.287 0.011 0.000 0.910 562 K CB -0.146 32.358 32.500 0.008 0.000 0.994 562 K HN 0.383 nan 8.250 nan 0.000 0.495 563 P HA 0.031 nan 4.420 nan 0.000 0.268 563 P C -0.933 176.365 177.300 -0.004 0.000 1.205 563 P CA -0.474 62.626 63.100 -0.001 0.000 0.771 563 P CB 0.725 32.424 31.700 -0.001 0.000 0.858 564 V N 2.794 122.702 119.914 -0.009 0.000 2.617 564 V HA 0.243 4.374 4.120 0.017 0.000 0.298 564 V C 0.647 176.734 176.094 -0.012 0.000 1.048 564 V CA -0.548 61.744 62.300 -0.012 0.000 0.964 564 V CB 1.404 33.216 31.823 -0.019 0.000 1.004 564 V HN 0.570 nan 8.190 nan 0.000 0.466 565 N N 2.669 121.362 118.700 -0.011 0.000 2.493 565 N HA 0.495 5.245 4.740 0.017 0.000 0.275 565 N C -0.457 175.046 175.510 -0.012 0.000 1.186 565 N CA -0.065 52.979 53.050 -0.010 0.000 0.978 565 N CB 0.642 39.124 38.487 -0.008 0.000 1.184 565 N HN 0.734 nan 8.380 nan 0.000 0.487 566 K N 0.000 120.393 120.400 -0.011 0.000 2.780 566 K HA 0.000 4.330 4.320 0.017 0.000 0.191 566 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 566 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543