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 1zpd_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 EASLNAAVDE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FTDALGGAVA TMAAAKSFFP DATA SEQUENCE EENALYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGS LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IEVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAAKGLK 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.247 63.200 0.078 0.000 0.593 3 Y N 1.878 122.209 120.300 0.051 0.000 2.426 3 Y HA 0.463 5.023 4.550 0.017 0.000 0.344 3 Y C 1.658 177.598 175.900 0.068 0.000 1.256 3 Y CA 1.239 59.382 58.100 0.073 0.000 1.451 3 Y CB 0.813 39.354 38.460 0.135 0.000 1.342 3 Y HN 0.946 nan 8.280 nan 0.000 0.600 4 T N -2.640 112.037 114.554 0.205 0.000 2.949 4 T HA 0.355 4.714 4.350 0.017 0.000 0.287 4 T C 0.866 175.664 174.700 0.163 0.000 1.034 4 T CA -0.778 61.403 62.100 0.136 0.000 1.018 4 T CB 0.961 69.873 68.868 0.073 0.000 1.135 4 T HN 0.339 nan 8.240 nan 0.000 0.532 5 V N 1.585 121.548 119.914 0.082 0.000 2.250 5 V HA -0.116 4.014 4.120 0.017 0.000 0.250 5 V C 2.913 179.064 176.094 0.094 0.000 1.060 5 V CA 2.677 65.007 62.300 0.049 0.000 1.030 5 V CB -1.578 30.247 31.823 0.003 0.000 0.643 5 V HN 1.110 nan 8.190 nan 0.000 0.445 6 G N -0.069 108.777 108.800 0.077 0.000 2.421 6 G HA2 -0.284 3.685 3.960 0.017 0.000 0.216 6 G HA3 -0.284 3.685 3.960 0.017 0.000 0.216 6 G C 1.753 176.709 174.900 0.093 0.000 1.171 6 G CA 1.705 46.843 45.100 0.064 0.000 0.775 6 G HN 0.599 nan 8.290 nan 0.000 0.543 7 T N -2.775 111.861 114.554 0.136 0.000 3.023 7 T HA -0.051 4.308 4.350 0.017 0.000 0.266 7 T C 2.063 176.952 174.700 0.315 0.000 1.093 7 T CA 1.054 63.255 62.100 0.169 0.000 1.129 7 T CB -0.352 68.569 68.868 0.088 0.000 0.899 7 T HN 0.267 nan 8.240 nan 0.000 0.491 8 Y N 1.766 122.196 120.300 0.215 0.000 2.097 8 Y HA -0.041 4.519 4.550 0.017 0.000 0.282 8 Y C 2.234 178.133 175.900 -0.001 0.000 1.152 8 Y CA 1.485 59.627 58.100 0.070 0.000 1.136 8 Y CB -0.646 37.815 38.460 0.001 0.000 0.975 8 Y HN 0.216 nan 8.280 nan 0.000 0.498 9 L N 0.606 121.969 121.223 0.234 0.000 2.012 9 L HA -0.182 4.167 4.340 0.017 0.000 0.210 9 L C 2.443 179.308 176.870 -0.009 0.000 1.073 9 L CA 2.295 57.189 54.840 0.091 0.000 0.748 9 L CB -1.453 40.630 42.059 0.039 0.000 0.891 9 L HN 0.283 nan 8.230 nan 0.000 0.431 10 A N -0.724 122.092 122.820 -0.007 0.000 1.892 10 A HA -0.297 4.033 4.320 0.017 0.000 0.218 10 A C 2.278 179.844 177.584 -0.030 0.000 1.188 10 A CA 1.985 53.995 52.037 -0.045 0.000 0.631 10 A CB -0.882 18.108 19.000 -0.015 0.000 0.822 10 A HN 0.586 nan 8.150 nan 0.000 0.447 11 E N -0.235 119.961 120.200 -0.007 0.000 2.077 11 E HA -0.177 4.183 4.350 0.017 0.000 0.193 11 E C 2.185 178.717 176.600 -0.114 0.000 0.989 11 E CA 1.276 57.653 56.400 -0.038 0.000 0.800 11 E CB -0.174 29.518 29.700 -0.014 0.000 0.746 11 E HN 0.391 nan 8.360 nan 0.000 0.452 12 R N 0.155 120.547 120.500 -0.181 0.000 2.091 12 R HA -0.093 4.257 4.340 0.017 0.000 0.238 12 R C 2.540 178.792 176.300 -0.079 0.000 1.136 12 R CA 1.246 57.252 56.100 -0.156 0.000 0.959 12 R CB -1.057 29.154 30.300 -0.148 0.000 0.856 12 R HN 0.342 nan 8.270 nan 0.000 0.437 13 L N 0.164 121.351 121.223 -0.059 0.000 2.046 13 L HA -0.151 4.199 4.340 0.017 0.000 0.208 13 L C 2.507 179.379 176.870 0.002 0.000 1.077 13 L CA 0.998 55.821 54.840 -0.029 0.000 0.747 13 L CB -0.604 41.424 42.059 -0.052 0.000 0.896 13 L HN -0.054 nan 8.230 nan 0.000 0.432 14 V N -0.355 119.554 119.914 -0.007 0.000 2.343 14 V HA -0.308 3.822 4.120 0.017 0.000 0.247 14 V C 2.462 178.572 176.094 0.028 0.000 1.051 14 V CA 1.701 64.007 62.300 0.011 0.000 1.036 14 V CB -0.525 31.299 31.823 0.000 0.000 0.654 14 V HN 0.511 nan 8.190 nan 0.000 0.451 15 Q N -0.227 119.582 119.800 0.015 0.000 2.170 15 Q HA -0.129 4.221 4.340 0.017 0.000 0.203 15 Q C 2.091 178.183 176.000 0.153 0.000 0.976 15 Q CA 1.858 57.693 55.803 0.053 0.000 0.858 15 Q CB -0.229 28.515 28.738 0.009 0.000 0.907 15 Q HN 0.870 nan 8.270 nan 0.000 0.433 16 I N -4.596 116.047 120.570 0.123 0.000 3.684 16 I HA 0.302 4.482 4.170 0.017 0.000 0.304 16 I C 0.993 177.254 176.117 0.239 0.000 1.278 16 I CA 0.799 62.242 61.300 0.239 0.000 1.272 16 I CB 0.239 38.255 38.000 0.026 0.000 1.029 16 I HN 0.176 nan 8.210 nan 0.000 0.458 17 G N 1.300 110.187 108.800 0.144 0.000 2.192 17 G HA2 -0.145 3.825 3.960 0.017 0.000 0.193 17 G HA3 -0.145 3.825 3.960 0.017 0.000 0.193 17 G C -0.196 174.775 174.900 0.118 0.000 0.999 17 G CA -0.441 44.724 45.100 0.108 0.000 0.659 17 G HN 0.201 nan 8.290 nan 0.000 0.503 18 L N 0.829 122.134 121.223 0.137 0.000 2.453 18 L HA 0.439 4.789 4.340 0.017 0.000 0.272 18 L C 1.499 178.439 176.870 0.118 0.000 1.182 18 L CA 0.448 55.406 54.840 0.197 0.000 0.858 18 L CB 0.809 42.955 42.059 0.144 0.000 1.120 18 L HN -0.032 nan 8.230 nan 0.000 0.474 19 K N 1.573 122.076 120.400 0.172 0.000 2.355 19 K HA 0.251 4.581 4.320 0.017 0.000 0.198 19 K C -0.396 175.950 176.600 -0.422 0.000 1.039 19 K CA 0.115 56.359 56.287 -0.072 0.000 1.075 19 K CB 0.304 32.778 32.500 -0.044 0.000 0.870 19 K HN 0.616 nan 8.250 nan 0.000 0.540 20 H N -0.545 118.448 119.070 -0.128 0.000 3.046 20 H HA 0.332 4.897 4.556 0.016 0.000 0.361 20 H C -0.493 174.482 175.328 -0.589 0.000 1.235 20 H CA -0.961 54.795 56.048 -0.487 0.000 1.146 20 H CB 1.323 30.629 29.762 -0.760 0.000 1.859 20 H HN 0.050 nan 8.280 nan 0.000 0.548 21 H N 0.318 119.072 119.070 -0.527 0.000 2.895 21 H HA 0.502 5.068 4.556 0.017 0.000 0.373 21 H C -1.576 173.407 175.328 -0.574 0.000 1.174 21 H CA -0.929 54.861 56.048 -0.430 0.000 1.144 21 H CB 1.315 30.969 29.762 -0.179 0.000 1.793 21 H HN 0.360 nan 8.280 nan 0.000 0.551 22 F N 0.553 120.453 119.950 -0.083 0.000 2.492 22 F HA 0.723 5.260 4.527 0.016 0.000 0.327 22 F C 0.229 176.054 175.800 0.042 0.000 1.079 22 F CA -0.411 57.544 58.000 -0.074 0.000 0.967 22 F CB 2.216 41.196 39.000 -0.033 0.000 1.169 22 F HN 0.887 nan 8.300 nan 0.000 0.472 23 A N 1.237 124.198 122.820 0.234 0.000 2.594 23 A HA 0.825 5.155 4.320 0.017 0.000 0.295 23 A C -2.014 175.741 177.584 0.286 0.000 1.071 23 A CA -0.720 51.470 52.037 0.255 0.000 0.685 23 A CB 1.585 20.754 19.000 0.282 0.000 1.285 23 A HN 0.502 nan 8.150 nan 0.000 0.405 24 V N 1.401 121.440 119.914 0.207 0.000 2.525 24 V HA 0.654 4.783 4.120 0.017 0.000 0.299 24 V C 0.697 176.863 176.094 0.121 0.000 1.034 24 V CA -0.278 62.117 62.300 0.157 0.000 0.863 24 V CB 1.258 33.142 31.823 0.101 0.000 0.999 24 V HN 1.570 nan 8.190 nan 0.000 0.423 25 A N 3.442 126.311 122.820 0.081 0.000 2.466 25 A HA 0.785 5.114 4.320 0.017 0.000 0.238 25 A C 0.633 178.261 177.584 0.074 0.000 1.074 25 A CA 0.687 52.759 52.037 0.059 0.000 0.774 25 A CB 0.376 19.366 19.000 -0.017 0.000 1.015 25 A HN 1.540 nan 8.150 nan 0.000 0.498 26 G N -0.056 108.803 108.800 0.098 0.000 2.667 26 G HA2 0.448 4.418 3.960 0.017 0.000 0.294 26 G HA3 0.448 4.418 3.960 0.017 0.000 0.294 26 G C -0.036 174.940 174.900 0.128 0.000 1.467 26 G CA 0.286 45.469 45.100 0.139 0.000 0.852 26 G HN 0.711 nan 8.290 nan 0.000 0.521 27 D N -0.385 120.068 120.400 0.089 0.000 2.182 27 D HA -0.192 4.458 4.640 0.017 0.000 0.201 27 D C 1.203 177.513 176.300 0.016 0.000 0.986 27 D CA 1.361 55.356 54.000 -0.008 0.000 0.847 27 D CB -0.189 40.539 40.800 -0.120 0.000 0.942 27 D HN 0.387 nan 8.370 nan 0.000 0.467 28 Y N 0.854 121.248 120.300 0.156 0.000 2.616 28 Y HA 0.031 4.594 4.550 0.021 0.000 0.296 28 Y C 1.344 177.295 175.900 0.085 0.000 1.154 28 Y CA 1.015 59.178 58.100 0.106 0.000 1.325 28 Y CB -0.397 38.133 38.460 0.118 0.000 1.007 28 Y HN 0.229 nan 8.280 nan 0.000 0.542 29 N N -1.572 117.256 118.700 0.213 0.000 2.143 29 N HA 0.041 4.791 4.740 0.017 0.000 0.222 29 N C 0.775 176.350 175.510 0.108 0.000 1.264 29 N CA 0.150 53.289 53.050 0.149 0.000 0.897 29 N CB -0.874 37.701 38.487 0.147 0.000 1.092 29 N HN 0.248 nan 8.380 nan 0.000 0.516 30 L N -0.141 121.134 121.223 0.088 0.000 2.046 30 L HA -0.033 4.317 4.340 0.017 0.000 0.208 30 L C 1.912 178.817 176.870 0.057 0.000 1.077 30 L CA 1.034 55.911 54.840 0.062 0.000 0.747 30 L CB -0.496 41.583 42.059 0.033 0.000 0.896 30 L HN 0.011 nan 8.230 nan 0.000 0.432 31 V N 0.059 120.005 119.914 0.053 0.000 2.358 31 V HA -0.266 3.863 4.120 0.017 0.000 0.246 31 V C 2.426 178.551 176.094 0.051 0.000 1.047 31 V CA 1.548 63.875 62.300 0.046 0.000 1.035 31 V CB -0.403 31.444 31.823 0.040 0.000 0.658 31 V HN 0.319 nan 8.190 nan 0.000 0.452 32 L N -0.139 121.120 121.223 0.059 0.000 2.042 32 L HA -0.163 4.187 4.340 0.017 0.000 0.210 32 L C 2.193 179.100 176.870 0.060 0.000 1.076 32 L CA 1.941 56.813 54.840 0.053 0.000 0.749 32 L CB -0.569 41.522 42.059 0.053 0.000 0.893 32 L HN 0.211 nan 8.230 nan 0.000 0.432 33 L N -0.748 120.528 121.223 0.087 0.000 2.083 33 L HA -0.209 4.141 4.340 0.017 0.000 0.209 33 L C 2.278 179.213 176.870 0.109 0.000 1.083 33 L CA 1.239 56.155 54.840 0.126 0.000 0.752 33 L CB -0.938 41.217 42.059 0.160 0.000 0.899 33 L HN 0.289 nan 8.230 nan 0.000 0.433 34 D N 0.098 120.544 120.400 0.077 0.000 2.104 34 D HA -0.188 4.462 4.640 0.017 0.000 0.194 34 D C 1.987 178.317 176.300 0.049 0.000 0.994 34 D CA 1.118 55.153 54.000 0.059 0.000 0.830 34 D CB -0.318 40.506 40.800 0.040 0.000 0.959 34 D HN 0.317 nan 8.370 nan 0.000 0.452 35 N N 0.315 119.040 118.700 0.042 0.000 2.120 35 N HA -0.083 4.667 4.740 0.017 0.000 0.188 35 N C 2.121 177.648 175.510 0.028 0.000 1.024 35 N CA 0.511 53.580 53.050 0.031 0.000 0.852 35 N CB -0.118 38.389 38.487 0.033 0.000 1.003 35 N HN 0.224 nan 8.380 nan 0.000 0.424 36 L N 1.077 122.316 121.223 0.027 0.000 2.083 36 L HA -0.113 4.236 4.340 0.017 0.000 0.209 36 L C 2.250 179.165 176.870 0.075 0.000 1.083 36 L CA 0.715 55.556 54.840 0.001 0.000 0.752 36 L CB -0.354 41.656 42.059 -0.081 0.000 0.899 36 L HN 0.134 nan 8.230 nan 0.000 0.433 37 L N -0.543 120.739 121.223 0.097 0.000 2.362 37 L HA -0.182 4.168 4.340 0.017 0.000 0.219 37 L C 2.331 179.224 176.870 0.039 0.000 1.134 37 L CA 0.650 55.538 54.840 0.081 0.000 0.807 37 L CB -0.253 41.855 42.059 0.081 0.000 0.927 37 L HN 0.301 nan 8.230 nan 0.000 0.447 38 L N -0.734 120.504 121.223 0.025 0.000 2.201 38 L HA -0.133 4.217 4.340 0.017 0.000 0.212 38 L C 1.181 178.047 176.870 -0.006 0.000 1.105 38 L CA 0.432 55.273 54.840 0.002 0.000 0.775 38 L CB -0.445 41.606 42.059 -0.012 0.000 0.913 38 L HN 0.295 nan 8.230 nan 0.000 0.440 39 N N 1.046 119.749 118.700 0.005 0.000 2.415 39 N HA 0.006 4.756 4.740 0.017 0.000 0.246 39 N C 0.390 175.898 175.510 -0.004 0.000 1.078 39 N CA 0.036 53.086 53.050 0.001 0.000 0.942 39 N CB 0.943 39.436 38.487 0.009 0.000 1.140 39 N HN -0.018 nan 8.380 nan 0.000 0.501 40 K N 2.187 122.578 120.400 -0.016 0.000 2.458 40 K HA 0.128 4.458 4.320 0.017 0.000 0.194 40 K C 0.412 176.988 176.600 -0.041 0.000 1.024 40 K CA 0.047 56.318 56.287 -0.027 0.000 1.108 40 K CB 0.188 32.673 32.500 -0.025 0.000 0.846 40 K HN 0.495 nan 8.250 nan 0.000 0.518 41 N N 1.169 119.848 118.700 -0.035 0.000 2.461 41 N HA 0.020 4.770 4.740 0.017 0.000 0.188 41 N C 0.654 176.120 175.510 -0.074 0.000 1.134 41 N CA 0.297 53.319 53.050 -0.046 0.000 0.878 41 N CB 0.213 38.685 38.487 -0.026 0.000 0.972 41 N HN 0.391 nan 8.380 nan 0.000 0.456 42 M N -1.518 118.034 119.600 -0.080 0.000 2.575 42 M HA 0.494 4.984 4.480 0.017 0.000 0.284 42 M C -1.546 174.645 176.300 -0.181 0.000 1.253 42 M CA -0.791 54.424 55.300 -0.141 0.000 0.861 42 M CB 2.594 35.165 32.600 -0.048 0.000 1.733 42 M HN -0.313 nan 8.290 nan 0.000 0.462 43 E N 1.202 121.196 120.200 -0.343 0.000 2.202 43 E HA 0.341 4.701 4.350 0.017 0.000 0.272 43 E C -1.458 174.829 176.600 -0.521 0.000 0.951 43 E CA -0.759 55.445 56.400 -0.328 0.000 0.813 43 E CB 2.323 31.854 29.700 -0.282 0.000 1.151 43 E HN 0.625 nan 8.360 nan 0.000 0.398 44 Q N 2.204 121.666 119.800 -0.562 0.000 2.331 44 Q HA 0.318 4.667 4.340 0.017 0.000 0.257 44 Q C -1.401 174.040 176.000 -0.931 0.000 0.957 44 Q CA -0.510 54.738 55.803 -0.924 0.000 0.923 44 Q CB 0.998 29.411 28.738 -0.542 0.000 1.212 44 Q HN 0.267 nan 8.270 nan 0.000 0.443 45 V N 5.187 124.548 119.914 -0.921 0.000 2.435 45 V HA 0.345 4.475 4.120 0.017 0.000 0.290 45 V C -0.919 174.860 176.094 -0.524 0.000 1.030 45 V CA -0.679 61.213 62.300 -0.680 0.000 0.881 45 V CB 0.838 32.298 31.823 -0.604 0.000 0.983 45 V HN 0.659 nan 8.190 nan 0.000 0.445 46 Y N 2.215 122.563 120.300 0.081 0.000 2.352 46 Y HA 0.640 5.199 4.550 0.016 0.000 0.326 46 Y C 0.480 176.457 175.900 0.127 0.000 1.166 46 Y CA -0.754 57.402 58.100 0.093 0.000 1.182 46 Y CB 1.325 39.807 38.460 0.036 0.000 1.216 46 Y HN 0.564 nan 8.280 nan 0.000 0.474 47 C N 0.080 119.539 119.300 0.264 0.000 2.719 47 C HA 0.358 4.828 4.460 0.017 0.000 0.327 47 C C 1.446 176.472 174.990 0.059 0.000 1.238 47 C CA -0.644 58.455 59.018 0.135 0.000 1.727 47 C CB 1.568 29.408 27.740 0.166 0.000 2.256 47 C HN 1.105 nan 8.230 nan 0.000 0.489 48 C N 1.391 120.683 119.300 -0.015 0.000 2.486 48 C HA 0.041 4.511 4.460 0.017 0.000 0.279 48 C C 0.909 175.904 174.990 0.009 0.000 1.302 48 C CA 0.862 59.865 59.018 -0.025 0.000 1.720 48 C CB -1.471 26.227 27.740 -0.071 0.000 2.030 48 C HN 0.996 nan 8.230 nan 0.000 0.490 49 N N -0.726 117.986 118.700 0.020 0.000 2.774 49 N HA 0.265 5.015 4.740 0.017 0.000 0.264 49 N C -0.428 175.102 175.510 0.034 0.000 1.415 49 N CA -0.575 52.493 53.050 0.029 0.000 0.815 49 N CB 0.503 39.009 38.487 0.033 0.000 1.514 49 N HN -0.112 nan 8.380 nan 0.000 0.523 50 E N -0.457 119.755 120.200 0.020 0.000 2.216 50 E HA 0.072 4.432 4.350 0.017 0.000 0.192 50 E C 1.369 177.956 176.600 -0.021 0.000 0.988 50 E CA 0.347 56.750 56.400 0.005 0.000 0.834 50 E CB -0.124 29.565 29.700 -0.019 0.000 0.772 50 E HN 0.522 nan 8.360 nan 0.000 0.479 51 L N 1.104 122.320 121.223 -0.012 0.000 2.017 51 L HA -0.161 4.189 4.340 0.017 0.000 0.208 51 L C 1.343 178.197 176.870 -0.026 0.000 1.073 51 L CA 1.770 56.578 54.840 -0.052 0.000 0.745 51 L CB -0.426 41.661 42.059 0.047 0.000 0.894 51 L HN 0.022 nan 8.230 nan 0.000 0.432 52 N N -1.027 117.715 118.700 0.071 0.000 2.166 52 N HA -0.206 4.544 4.740 0.017 0.000 0.186 52 N C 2.037 177.586 175.510 0.065 0.000 1.019 52 N CA 1.433 54.549 53.050 0.110 0.000 0.856 52 N CB -1.098 37.428 38.487 0.064 0.000 0.993 52 N HN 0.558 nan 8.380 nan 0.000 0.426 53 C N 0.505 119.829 119.300 0.040 0.000 2.413 53 C HA -0.033 4.437 4.460 0.017 0.000 0.277 53 C C 2.759 177.732 174.990 -0.028 0.000 1.228 53 C CA 1.427 60.471 59.018 0.044 0.000 1.731 53 C CB -1.295 26.496 27.740 0.085 0.000 2.042 53 C HN 0.520 nan 8.230 nan 0.000 0.468 54 G N -0.736 108.026 108.800 -0.063 0.000 2.446 54 G HA2 -0.196 3.774 3.960 0.017 0.000 0.217 54 G HA3 -0.196 3.774 3.960 0.017 0.000 0.217 54 G C 1.349 176.193 174.900 -0.094 0.000 1.168 54 G CA 0.982 46.010 45.100 -0.121 0.000 0.771 54 G HN 0.487 nan 8.290 nan 0.000 0.551 55 F N 1.745 121.691 119.950 -0.007 0.000 2.293 55 F HA 0.034 4.572 4.527 0.019 0.000 0.300 55 F C 3.015 178.753 175.800 -0.102 0.000 1.086 55 F CA 0.877 58.885 58.000 0.012 0.000 1.375 55 F CB -0.446 38.573 39.000 0.032 0.000 1.045 55 F HN 0.090 nan 8.300 nan 0.000 0.516 56 S N -0.010 115.663 115.700 -0.045 0.000 2.368 56 S HA -0.156 4.323 4.470 0.017 0.000 0.225 56 S C 2.426 176.615 174.600 -0.685 0.000 1.030 56 S CA 1.028 58.998 58.200 -0.384 0.000 0.999 56 S CB -0.671 62.225 63.200 -0.506 0.000 0.844 56 S HN 0.351 nan 8.310 nan 0.000 0.459 57 A N 1.608 124.103 122.820 -0.543 0.000 1.902 57 A HA -0.157 4.173 4.320 0.017 0.000 0.217 57 A C 2.096 179.709 177.584 0.048 0.000 1.181 57 A CA 1.479 53.395 52.037 -0.202 0.000 0.623 57 A CB -0.556 18.444 19.000 0.001 0.000 0.818 57 A HN 0.452 nan 8.150 nan 0.000 0.443 58 E N -0.192 120.072 120.200 0.106 0.000 2.058 58 E HA -0.178 4.181 4.350 0.017 0.000 0.194 58 E C 2.175 178.930 176.600 0.258 0.000 0.997 58 E CA 1.458 57.998 56.400 0.233 0.000 0.801 58 E CB -0.499 29.452 29.700 0.419 0.000 0.746 58 E HN 0.510 nan 8.360 nan 0.000 0.450 59 G N -0.284 108.633 108.800 0.196 0.000 2.418 59 G HA2 -0.300 3.670 3.960 0.017 0.000 0.217 59 G HA3 -0.300 3.670 3.960 0.017 0.000 0.217 59 G C 1.536 176.568 174.900 0.221 0.000 1.158 59 G CA 0.882 46.095 45.100 0.189 0.000 0.771 59 G HN 0.378 nan 8.290 nan 0.000 0.545 60 Y N 1.889 122.196 120.300 0.012 0.000 2.224 60 Y HA -0.005 4.555 4.550 0.016 0.000 0.289 60 Y C 2.926 178.864 175.900 0.062 0.000 1.146 60 Y CA 1.384 59.508 58.100 0.040 0.000 1.182 60 Y CB -0.158 38.413 38.460 0.185 0.000 0.983 60 Y HN 0.250 nan 8.280 nan 0.000 0.524 61 A N 0.316 123.287 122.820 0.252 0.000 1.972 61 A HA -0.186 4.144 4.320 0.017 0.000 0.219 61 A C 2.229 179.869 177.584 0.094 0.000 1.169 61 A CA 1.634 53.767 52.037 0.159 0.000 0.635 61 A CB -0.543 18.555 19.000 0.164 0.000 0.810 61 A HN 0.533 nan 8.150 nan 0.000 0.446 62 R N -0.585 120.009 120.500 0.156 0.000 2.092 62 R HA -0.047 4.303 4.340 0.017 0.000 0.231 62 R C 2.423 178.803 176.300 0.134 0.000 1.119 62 R CA 1.198 57.420 56.100 0.205 0.000 0.970 62 R CB -0.360 30.153 30.300 0.355 0.000 0.864 62 R HN 0.517 nan 8.270 nan 0.000 0.440 63 A N 0.830 123.599 122.820 -0.085 0.000 1.874 63 A HA -0.061 4.269 4.320 0.017 0.000 0.214 63 A C 1.607 178.989 177.584 -0.336 0.000 1.189 63 A CA 1.117 52.876 52.037 -0.463 0.000 0.615 63 A CB 0.156 18.575 19.000 -0.969 0.000 0.830 63 A HN 0.004 nan 8.150 nan 0.000 0.443 64 K N -2.171 118.027 120.400 -0.337 0.000 2.373 64 K HA 0.287 4.617 4.320 0.017 0.000 0.200 64 K C 1.150 177.698 176.600 -0.087 0.000 1.054 64 K CA 0.802 56.934 56.287 -0.258 0.000 1.065 64 K CB 0.756 33.008 32.500 -0.412 0.000 0.886 64 K HN 0.710 nan 8.250 nan 0.000 0.546 65 G N 0.802 109.580 108.800 -0.036 0.000 2.313 65 G HA2 -0.190 3.780 3.960 0.017 0.000 0.215 65 G HA3 -0.190 3.780 3.960 0.017 0.000 0.215 65 G C 0.190 175.125 174.900 0.059 0.000 1.023 65 G CA 0.068 45.177 45.100 0.015 0.000 0.626 65 G HN 0.635 nan 8.290 nan 0.000 0.503 66 A N -0.939 121.943 122.820 0.103 0.000 2.610 66 A HA 1.136 5.466 4.320 0.017 0.000 0.291 66 A C -0.316 177.419 177.584 0.252 0.000 1.086 66 A CA 0.684 52.803 52.037 0.136 0.000 0.677 66 A CB 0.921 19.983 19.000 0.104 0.000 1.278 66 A HN 2.286 nan 8.150 nan 0.000 0.414 67 A N -0.807 122.145 122.820 0.220 0.000 2.564 67 A HA 1.042 5.372 4.320 0.017 0.000 0.291 67 A C -0.717 176.965 177.584 0.164 0.000 1.102 67 A CA 0.002 52.204 52.037 0.274 0.000 0.660 67 A CB 0.712 19.926 19.000 0.356 0.000 1.283 67 A HN 2.682 nan 8.150 nan 0.000 0.430 68 A N -0.636 122.285 122.820 0.168 0.000 2.486 68 A HA 0.962 5.292 4.320 0.017 0.000 0.300 68 A C -0.492 177.211 177.584 0.198 0.000 1.048 68 A CA 0.093 52.209 52.037 0.132 0.000 0.696 68 A CB 1.373 20.416 19.000 0.071 0.000 1.278 68 A HN 2.558 nan 8.150 nan 0.000 0.405 69 A N 1.023 123.932 122.820 0.148 0.000 2.393 69 A HA 0.727 5.057 4.320 0.017 0.000 0.306 69 A C -1.148 176.510 177.584 0.123 0.000 1.050 69 A CA -0.485 51.653 52.037 0.169 0.000 0.724 69 A CB 1.465 20.536 19.000 0.118 0.000 1.248 69 A HN 1.411 nan 8.150 nan 0.000 0.424 70 V N 3.091 123.094 119.914 0.148 0.000 2.409 70 V HA 0.650 4.780 4.120 0.017 0.000 0.291 70 V C 0.075 176.239 176.094 0.116 0.000 1.020 70 V CA -0.395 61.975 62.300 0.116 0.000 0.848 70 V CB 1.048 32.952 31.823 0.136 0.000 0.990 70 V HN 1.182 nan 8.190 nan 0.000 0.430 71 V N 1.506 121.471 119.914 0.084 0.000 3.141 71 V HA 0.774 4.903 4.120 0.017 0.000 0.312 71 V C -0.196 175.953 176.094 0.090 0.000 1.157 71 V CA -0.604 61.740 62.300 0.074 0.000 1.041 71 V CB 2.009 33.849 31.823 0.028 0.000 1.071 71 V HN 0.680 nan 8.190 nan 0.000 0.441 72 T N 0.187 114.799 114.554 0.097 0.000 2.902 72 T HA 0.468 4.828 4.350 0.017 0.000 0.280 72 T C -0.801 173.988 174.700 0.148 0.000 0.992 72 T CA -0.130 62.080 62.100 0.182 0.000 1.015 72 T CB 0.584 69.595 68.868 0.238 0.000 1.044 72 T HN 0.765 nan 8.240 nan 0.000 0.520 73 Y N 3.006 123.361 120.300 0.091 0.000 2.610 73 Y HA 0.234 4.793 4.550 0.014 0.000 0.332 73 Y C 1.669 177.550 175.900 -0.032 0.000 1.201 73 Y CA 1.717 59.775 58.100 -0.071 0.000 1.465 73 Y CB 0.051 38.262 38.460 -0.416 0.000 1.283 73 Y HN 0.974 nan 8.280 nan 0.000 0.563 74 S N 1.883 117.186 115.700 -0.663 0.000 2.859 74 S HA -0.347 4.133 4.470 0.017 0.000 0.245 74 S C 1.518 175.984 174.600 -0.223 0.000 1.352 74 S CA 2.986 60.924 58.200 -0.438 0.000 2.857 74 S CB -1.904 61.188 63.200 -0.179 0.000 1.421 74 S HN 1.415 nan 8.310 nan 0.000 0.495 75 V N 0.715 120.530 119.914 -0.164 0.000 2.490 75 V HA 0.249 4.378 4.120 0.017 0.000 0.250 75 V C 2.421 178.413 176.094 -0.169 0.000 1.061 75 V CA 2.539 64.733 62.300 -0.178 0.000 1.064 75 V CB -1.551 30.098 31.823 -0.290 0.000 0.670 75 V HN 0.860 nan 8.190 nan 0.000 0.461 76 G N -0.472 108.229 108.800 -0.164 0.000 2.441 76 G HA2 0.140 4.110 3.960 0.017 0.000 0.212 76 G HA3 0.140 4.110 3.960 0.017 0.000 0.212 76 G C 1.668 176.464 174.900 -0.174 0.000 1.164 76 G CA 0.788 45.819 45.100 -0.115 0.000 0.811 76 G HN 0.798 nan 8.290 nan 0.000 0.535 77 A N 0.374 123.029 122.820 -0.275 0.000 1.929 77 A HA 0.207 4.536 4.320 0.017 0.000 0.216 77 A C 2.296 179.383 177.584 -0.828 0.000 1.176 77 A CA 0.987 52.745 52.037 -0.465 0.000 0.628 77 A CB -0.330 18.381 19.000 -0.481 0.000 0.816 77 A HN 0.263 nan 8.150 nan 0.000 0.444 78 L N 0.825 121.651 121.223 -0.662 0.000 2.083 78 L HA -0.166 4.183 4.340 0.017 0.000 0.209 78 L C 2.980 179.708 176.870 -0.237 0.000 1.083 78 L CA 2.327 56.837 54.840 -0.550 0.000 0.752 78 L CB -0.591 41.331 42.059 -0.228 0.000 0.899 78 L HN 0.569 nan 8.230 nan 0.000 0.433 79 S N -1.107 114.503 115.700 -0.149 0.000 2.387 79 S HA -0.090 4.390 4.470 0.017 0.000 0.226 79 S C 2.155 176.729 174.600 -0.045 0.000 1.026 79 S CA 0.648 58.825 58.200 -0.039 0.000 0.972 79 S CB -0.774 62.417 63.200 -0.015 0.000 0.814 79 S HN 0.310 nan 8.310 nan 0.000 0.477 80 A N 1.325 124.084 122.820 -0.103 0.000 2.024 80 A HA 0.062 4.392 4.320 0.017 0.000 0.220 80 A C 1.832 179.444 177.584 0.047 0.000 1.164 80 A CA 1.216 53.209 52.037 -0.072 0.000 0.643 80 A CB -1.041 17.926 19.000 -0.056 0.000 0.806 80 A HN 0.476 nan 8.150 nan 0.000 0.451 81 F N 0.548 120.476 119.950 -0.036 0.000 2.192 81 F HA -0.175 4.366 4.527 0.022 0.000 0.301 81 F C 2.171 177.969 175.800 -0.003 0.000 1.079 81 F CA 1.122 59.107 58.000 -0.025 0.000 1.303 81 F CB -0.952 38.044 39.000 -0.006 0.000 1.024 81 F HN 0.324 nan 8.300 nan 0.000 0.494 82 D N 0.058 120.597 120.400 0.232 0.000 2.117 82 D HA -0.140 4.510 4.640 0.017 0.000 0.197 82 D C 2.261 178.623 176.300 0.104 0.000 0.987 82 D CA 1.373 55.561 54.000 0.314 0.000 0.829 82 D CB -0.144 40.858 40.800 0.336 0.000 0.961 82 D HN 0.190 nan 8.370 nan 0.000 0.460 83 A N 0.569 123.185 122.820 -0.340 0.000 1.930 83 A HA -0.101 4.229 4.320 0.017 0.000 0.217 83 A C 2.254 179.623 177.584 -0.359 0.000 1.175 83 A CA 0.716 52.280 52.037 -0.789 0.000 0.627 83 A CB -0.402 17.971 19.000 -1.046 0.000 0.815 83 A HN 0.242 nan 8.150 nan 0.000 0.443 84 I N 0.121 120.584 120.570 -0.180 0.000 2.252 84 I HA -0.162 4.018 4.170 0.017 0.000 0.245 84 I C 2.697 178.671 176.117 -0.237 0.000 1.102 84 I CA 1.423 62.656 61.300 -0.112 0.000 1.385 84 I CB -1.963 36.056 38.000 0.031 0.000 1.064 84 I HN 0.337 nan 8.210 nan 0.000 0.414 85 G N 0.772 109.372 108.800 -0.334 0.000 2.440 85 G HA2 -0.227 3.743 3.960 0.017 0.000 0.218 85 G HA3 -0.227 3.743 3.960 0.017 0.000 0.218 85 G C 1.769 175.808 174.900 -1.434 0.000 1.154 85 G CA 0.978 45.682 45.100 -0.661 0.000 0.767 85 G HN 0.476 nan 8.290 nan 0.000 0.552 86 G N 1.213 108.979 108.800 -1.724 0.000 2.476 86 G HA2 -0.035 3.935 3.960 0.017 0.000 0.218 86 G HA3 -0.035 3.935 3.960 0.017 0.000 0.218 86 G C 2.083 176.679 174.900 -0.508 0.000 1.164 86 G CA 1.698 45.885 45.100 -1.522 0.000 0.768 86 G HN 0.708 nan 8.290 nan 0.000 0.560 87 A N -0.338 122.323 122.820 -0.265 0.000 1.933 87 A HA -0.048 4.282 4.320 0.017 0.000 0.218 87 A C 2.218 179.741 177.584 -0.101 0.000 1.175 87 A CA 1.754 53.736 52.037 -0.092 0.000 0.628 87 A CB -0.644 18.336 19.000 -0.033 0.000 0.814 87 A HN 0.472 nan 8.150 nan 0.000 0.444 88 Y N 0.462 120.616 120.300 -0.244 0.000 2.145 88 Y HA -0.119 4.448 4.550 0.029 0.000 0.286 88 Y C 2.711 178.527 175.900 -0.140 0.000 1.145 88 Y CA 1.392 59.385 58.100 -0.179 0.000 1.148 88 Y CB -0.470 37.874 38.460 -0.194 0.000 0.981 88 Y HN 0.311 nan 8.280 nan 0.000 0.507 89 A N -0.249 122.588 122.820 0.027 0.000 1.972 89 A HA -0.127 4.202 4.320 0.017 0.000 0.219 89 A C 1.768 179.367 177.584 0.025 0.000 1.169 89 A CA 1.801 53.897 52.037 0.100 0.000 0.635 89 A CB -0.368 18.767 19.000 0.225 0.000 0.810 89 A HN 0.493 nan 8.150 nan 0.000 0.446 90 E N 0.200 120.381 120.200 -0.032 0.000 2.444 90 E HA 0.045 4.405 4.350 0.017 0.000 0.191 90 E C -0.554 176.026 176.600 -0.034 0.000 1.041 90 E CA -0.229 56.159 56.400 -0.020 0.000 0.883 90 E CB -0.181 29.514 29.700 -0.010 0.000 1.024 90 E HN 0.574 nan 8.360 nan 0.000 0.470 91 N N 0.712 119.353 118.700 -0.098 0.000 2.738 91 N HA -0.197 4.553 4.740 0.017 0.000 0.249 91 N C -0.781 174.679 175.510 -0.084 0.000 1.047 91 N CA 0.631 53.602 53.050 -0.132 0.000 0.707 91 N CB -1.554 36.869 38.487 -0.107 0.000 0.937 91 N HN 0.212 nan 8.380 nan 0.000 0.545 92 L N 0.416 121.601 121.223 -0.063 0.000 2.362 92 L HA 0.468 4.817 4.340 0.017 0.000 0.275 92 L C -2.088 174.770 176.870 -0.020 0.000 0.998 92 L CA -1.804 53.029 54.840 -0.012 0.000 0.820 92 L CB 2.127 44.217 42.059 0.051 0.000 1.270 92 L HN -0.212 nan 8.230 nan 0.000 0.415 93 P HA 0.114 nan 4.420 nan 0.000 0.260 93 P C -0.662 176.655 177.300 0.030 0.000 1.651 93 P CA -0.055 63.039 63.100 -0.010 0.000 1.139 93 P CB 0.392 32.082 31.700 -0.017 0.000 1.756 94 V N 5.533 125.467 119.914 0.032 0.000 2.398 94 V HA 0.314 4.444 4.120 0.017 0.000 0.286 94 V C 0.638 176.760 176.094 0.046 0.000 1.026 94 V CA -0.613 61.722 62.300 0.058 0.000 0.868 94 V CB 1.572 33.431 31.823 0.061 0.000 0.982 94 V HN 0.291 nan 8.190 nan 0.000 0.443 95 I N 6.013 126.613 120.570 0.050 0.000 2.297 95 I HA 0.284 4.464 4.170 0.017 0.000 0.291 95 I C -0.310 175.832 176.117 0.043 0.000 1.033 95 I CA -0.322 60.997 61.300 0.032 0.000 1.253 95 I CB 1.203 39.208 38.000 0.008 0.000 1.396 95 I HN 0.415 nan 8.210 nan 0.000 0.476 96 L N 8.966 130.224 121.223 0.058 0.000 2.276 96 L HA 0.524 4.874 4.340 0.017 0.000 0.286 96 L C -0.672 176.181 176.870 -0.027 0.000 1.061 96 L CA 0.152 55.034 54.840 0.070 0.000 0.807 96 L CB 0.627 42.794 42.059 0.180 0.000 1.177 96 L HN 0.385 nan 8.230 nan 0.000 0.429 97 I N 4.321 124.870 120.570 -0.035 0.000 2.389 97 I HA 0.395 4.575 4.170 0.017 0.000 0.288 97 I C -0.073 176.005 176.117 -0.066 0.000 0.999 97 I CA -0.016 61.221 61.300 -0.104 0.000 1.129 97 I CB 1.803 39.762 38.000 -0.068 0.000 1.288 97 I HN 0.587 nan 8.210 nan 0.000 0.444 98 S N 4.040 119.664 115.700 -0.127 0.000 2.454 98 S HA 0.752 5.232 4.470 0.017 0.000 0.306 98 S C 0.276 174.893 174.600 0.029 0.000 1.100 98 S CA -0.622 57.572 58.200 -0.009 0.000 1.087 98 S CB 0.989 64.216 63.200 0.046 0.000 1.019 98 S HN 0.802 nan 8.310 nan 0.000 0.480 99 G N 2.342 111.201 108.800 0.098 0.000 2.614 99 G HA2 0.547 4.517 3.960 0.017 0.000 0.239 99 G HA3 0.547 4.517 3.960 0.017 0.000 0.239 99 G C -0.119 174.843 174.900 0.103 0.000 1.240 99 G CA 0.186 45.364 45.100 0.130 0.000 0.842 99 G HN 1.182 nan 8.290 nan 0.000 0.584 100 A N 1.648 124.448 122.820 -0.034 0.000 2.602 100 A HA 0.856 5.186 4.320 0.017 0.000 0.290 100 A C -2.962 174.343 177.584 -0.465 0.000 1.114 100 A CA -1.265 50.553 52.037 -0.365 0.000 0.683 100 A CB 1.121 20.055 19.000 -0.109 0.000 1.281 100 A HN 0.513 nan 8.150 nan 0.000 0.416 101 P HA 0.021 nan 4.420 nan 0.000 0.268 101 P C -0.290 176.934 177.300 -0.127 0.000 1.208 101 P CA -0.223 62.578 63.100 -0.498 0.000 0.777 101 P CB 0.341 31.530 31.700 -0.853 0.000 0.875 102 N N 2.918 121.605 118.700 -0.020 0.000 2.293 102 N HA -0.119 4.631 4.740 0.017 0.000 0.253 102 N C 1.031 176.551 175.510 0.017 0.000 1.248 102 N CA 0.267 53.333 53.050 0.026 0.000 0.845 102 N CB 0.303 38.809 38.487 0.032 0.000 1.073 102 N HN 0.366 nan 8.380 nan 0.000 0.464 103 N N 3.295 122.049 118.700 0.090 0.000 2.512 103 N HA -0.110 4.640 4.740 0.017 0.000 0.183 103 N C 0.365 175.940 175.510 0.109 0.000 1.073 103 N CA 0.811 53.958 53.050 0.161 0.000 0.911 103 N CB -0.295 38.281 38.487 0.148 0.000 0.964 103 N HN 0.467 nan 8.380 nan 0.000 0.447 104 N N 0.658 119.386 118.700 0.047 0.000 2.512 104 N HA -0.060 4.690 4.740 0.017 0.000 0.183 104 N C -0.002 175.491 175.510 -0.029 0.000 1.073 104 N CA 0.608 53.671 53.050 0.022 0.000 0.911 104 N CB 0.040 38.554 38.487 0.044 0.000 0.964 104 N HN 0.347 nan 8.380 nan 0.000 0.447 105 D N -0.146 120.202 120.400 -0.087 0.000 2.340 105 D HA -0.002 4.648 4.640 0.017 0.000 0.220 105 D C 0.288 176.435 176.300 -0.255 0.000 1.039 105 D CA 0.354 54.262 54.000 -0.153 0.000 0.866 105 D CB 0.133 40.831 40.800 -0.170 0.000 0.913 105 D HN 0.314 nan 8.370 nan 0.000 0.523 106 H N 0.503 119.523 119.070 -0.084 0.000 2.582 106 H HA 0.330 4.895 4.556 0.014 0.000 0.345 106 H C 1.022 176.297 175.328 -0.089 0.000 1.104 106 H CA 0.033 56.041 56.048 -0.067 0.000 1.390 106 H CB 1.271 30.911 29.762 -0.204 0.000 1.461 106 H HN -0.044 nan 8.280 nan 0.000 0.551 107 A N 2.087 124.938 122.820 0.051 0.000 2.745 107 A HA -0.181 4.149 4.320 0.017 0.000 0.296 107 A C 1.152 178.689 177.584 -0.079 0.000 1.500 107 A CA 1.077 53.110 52.037 -0.007 0.000 0.766 107 A CB -1.863 17.135 19.000 -0.004 0.000 1.030 107 A HN 0.885 nan 8.150 nan 0.000 0.489 108 A N -1.148 121.575 122.820 -0.161 0.000 2.600 108 A HA 0.614 4.944 4.320 0.017 0.000 0.252 108 A C 2.038 179.446 177.584 -0.293 0.000 1.200 108 A CA 1.272 53.100 52.037 -0.348 0.000 0.981 108 A CB -0.340 18.201 19.000 -0.765 0.000 1.207 108 A HN 2.613 nan 8.150 nan 0.000 0.577 109 G N 0.318 109.063 108.800 -0.093 0.000 2.273 109 G HA2 -0.264 3.706 3.960 0.017 0.000 0.280 109 G HA3 -0.264 3.706 3.960 0.017 0.000 0.280 109 G C -0.190 174.820 174.900 0.184 0.000 1.047 109 G CA 0.647 45.770 45.100 0.039 0.000 0.869 109 G HN 0.834 nan 8.290 nan 0.000 0.502 110 H N -1.199 117.921 119.070 0.084 0.000 2.476 110 H HA 0.474 5.040 4.556 0.017 0.000 0.328 110 H C -0.052 175.379 175.328 0.172 0.000 1.073 110 H CA -1.206 54.899 56.048 0.095 0.000 1.229 110 H CB 1.978 31.774 29.762 0.057 0.000 1.432 110 H HN 0.105 nan 8.280 nan 0.000 0.477 111 V N 5.925 125.989 119.914 0.250 0.000 2.465 111 V HA 0.201 4.331 4.120 0.017 0.000 0.279 111 V C 0.089 176.315 176.094 0.219 0.000 1.045 111 V CA -0.397 62.046 62.300 0.238 0.000 0.938 111 V CB 1.039 32.948 31.823 0.143 0.000 0.986 111 V HN 0.528 nan 8.190 nan 0.000 0.467 112 L N 4.419 125.811 121.223 0.281 0.000 2.341 112 L HA 0.571 4.921 4.340 0.017 0.000 0.267 112 L C 0.213 177.196 176.870 0.189 0.000 1.009 112 L CA -1.005 53.931 54.840 0.161 0.000 0.819 112 L CB 1.851 43.875 42.059 -0.059 0.000 1.323 112 L HN 0.777 nan 8.230 nan 0.000 0.425 113 H N 1.330 120.451 119.070 0.086 0.000 2.948 113 H HA -0.012 4.555 4.556 0.019 0.000 0.351 113 H C -0.096 175.348 175.328 0.195 0.000 1.079 113 H CA 0.405 56.474 56.048 0.035 0.000 1.407 113 H CB 0.453 30.097 29.762 -0.197 0.000 1.373 113 H HN 0.750 nan 8.280 nan 0.000 0.605 114 H N -1.292 117.924 119.070 0.243 0.000 3.882 114 H HA -0.172 4.394 4.556 0.016 0.000 0.165 114 H C 0.401 175.890 175.328 0.268 0.000 0.896 114 H CA 0.935 57.126 56.048 0.238 0.000 1.243 114 H CB -1.710 28.219 29.762 0.280 0.000 0.958 114 H HN 0.931 nan 8.280 nan 0.000 0.400 115 A N 0.212 123.280 122.820 0.413 0.000 2.352 115 A HA 0.674 5.003 4.320 0.017 0.000 0.299 115 A C 1.547 179.275 177.584 0.240 0.000 1.160 115 A CA -0.106 52.212 52.037 0.469 0.000 0.933 115 A CB 0.413 19.853 19.000 0.732 0.000 1.387 115 A HN 0.107 nan 8.150 nan 0.000 0.487 116 L N -0.091 121.184 121.223 0.087 0.000 2.551 116 L HA 0.154 4.504 4.340 0.017 0.000 0.228 116 L C 1.703 178.570 176.870 -0.005 0.000 1.153 116 L CA 1.148 55.953 54.840 -0.057 0.000 0.851 116 L CB -0.438 41.455 42.059 -0.278 0.000 0.959 116 L HN 1.184 nan 8.230 nan 0.000 0.451 117 G N -0.520 108.315 108.800 0.057 0.000 2.179 117 G HA2 -0.218 3.752 3.960 0.017 0.000 0.220 117 G HA3 -0.218 3.752 3.960 0.017 0.000 0.220 117 G C 0.338 175.254 174.900 0.027 0.000 0.990 117 G CA -0.215 44.918 45.100 0.054 0.000 0.646 117 G HN 0.310 nan 8.290 nan 0.000 0.517 118 K N -0.364 120.024 120.400 -0.021 0.000 2.419 118 K HA 0.647 4.977 4.320 0.017 0.000 0.246 118 K C 1.419 177.955 176.600 -0.106 0.000 1.037 118 K CA 0.060 56.307 56.287 -0.067 0.000 0.982 118 K CB 0.768 33.197 32.500 -0.119 0.000 1.283 118 K HN 0.197 nan 8.250 nan 0.000 0.500 119 T N -2.300 112.171 114.554 -0.138 0.000 3.129 119 T HA 0.096 4.455 4.350 0.017 0.000 0.267 119 T C -0.432 174.062 174.700 -0.343 0.000 1.018 119 T CA -0.499 61.529 62.100 -0.120 0.000 0.903 119 T CB -0.401 68.475 68.868 0.012 0.000 1.067 119 T HN 0.550 nan 8.240 nan 0.000 0.549 120 D N 0.247 120.318 120.400 -0.549 0.000 2.457 120 D HA 0.312 4.962 4.640 0.017 0.000 0.240 120 D C -0.963 174.902 176.300 -0.725 0.000 1.041 120 D CA -1.288 52.447 54.000 -0.441 0.000 0.861 120 D CB 0.922 41.662 40.800 -0.100 0.000 1.394 120 D HN 0.158 nan 8.370 nan 0.000 0.473 121 Y N -0.249 120.152 120.300 0.168 0.000 2.698 121 Y HA 0.130 4.692 4.550 0.019 0.000 0.261 121 Y C 1.039 177.067 175.900 0.214 0.000 1.104 121 Y CA -0.607 57.599 58.100 0.178 0.000 1.145 121 Y CB 0.146 38.623 38.460 0.027 0.000 1.191 121 Y HN 0.609 nan 8.280 nan 0.000 0.564 122 H N -2.242 116.978 119.070 0.250 0.000 2.551 122 H HA 0.005 4.557 4.556 -0.007 0.000 0.271 122 H C 1.392 176.806 175.328 0.143 0.000 0.984 122 H CA 0.323 56.494 56.048 0.205 0.000 1.164 122 H CB -0.488 29.375 29.762 0.169 0.000 1.437 122 H HN 0.543 nan 8.280 nan 0.000 0.550 123 Y N 1.549 121.795 120.300 -0.089 0.000 2.181 123 Y HA -0.168 4.383 4.550 0.001 0.000 0.288 123 Y C 2.594 178.535 175.900 0.067 0.000 1.146 123 Y CA 1.395 59.475 58.100 -0.034 0.000 1.164 123 Y CB -0.668 37.744 38.460 -0.080 0.000 0.982 123 Y HN 0.184 nan 8.280 nan 0.000 0.515 124 Q N 0.514 120.018 119.800 -0.494 0.000 2.050 124 Q HA -0.200 4.150 4.340 0.017 0.000 0.202 124 Q C 2.290 178.240 176.000 -0.084 0.000 0.980 124 Q CA 1.952 57.613 55.803 -0.237 0.000 0.840 124 Q CB -0.281 28.178 28.738 -0.465 0.000 0.898 124 Q HN 0.593 nan 8.270 nan 0.000 0.424 125 L N 1.228 122.432 121.223 -0.032 0.000 2.013 125 L HA -0.225 4.125 4.340 0.017 0.000 0.212 125 L C 2.077 178.866 176.870 -0.135 0.000 1.073 125 L CA 1.990 56.770 54.840 -0.101 0.000 0.753 125 L CB -0.544 41.601 42.059 0.144 0.000 0.890 125 L HN 0.214 nan 8.230 nan 0.000 0.432 126 E N -0.434 119.771 120.200 0.008 0.000 2.085 126 E HA -0.255 4.104 4.350 0.017 0.000 0.194 126 E C 2.228 178.789 176.600 -0.064 0.000 0.994 126 E CA 1.950 58.359 56.400 0.015 0.000 0.801 126 E CB -0.442 29.336 29.700 0.130 0.000 0.743 126 E HN 0.608 nan 8.360 nan 0.000 0.453 127 M N 0.249 119.816 119.600 -0.054 0.000 2.086 127 M HA -0.143 4.347 4.480 0.017 0.000 0.261 127 M C 2.378 178.418 176.300 -0.433 0.000 1.067 127 M CA 1.697 56.928 55.300 -0.115 0.000 1.116 127 M CB -0.341 32.324 32.600 0.109 0.000 1.348 127 M HN 0.063 nan 8.290 nan 0.000 0.407 128 A N 0.320 122.748 122.820 -0.653 0.000 2.019 128 A HA -0.172 4.158 4.320 0.017 0.000 0.219 128 A C 2.026 179.294 177.584 -0.527 0.000 1.164 128 A CA 1.600 53.069 52.037 -0.947 0.000 0.644 128 A CB -0.564 17.670 19.000 -1.277 0.000 0.805 128 A HN 0.453 nan 8.150 nan 0.000 0.449 129 K N 0.013 120.213 120.400 -0.334 0.000 2.209 129 K HA -0.086 4.244 4.320 0.017 0.000 0.204 129 K C 1.360 177.840 176.600 -0.200 0.000 1.048 129 K CA 1.117 57.288 56.287 -0.194 0.000 0.940 129 K CB -0.171 32.264 32.500 -0.110 0.000 0.729 129 K HN 0.480 nan 8.250 nan 0.000 0.451 130 N N 1.136 119.693 118.700 -0.239 0.000 2.396 130 N HA -0.083 4.667 4.740 0.017 0.000 0.180 130 N C 1.456 176.780 175.510 -0.311 0.000 1.028 130 N CA 1.128 54.045 53.050 -0.222 0.000 0.893 130 N CB 0.234 38.614 38.487 -0.178 0.000 0.967 130 N HN 0.384 nan 8.380 nan 0.000 0.440 131 I N -2.472 117.878 120.570 -0.367 0.000 3.966 131 I HA 0.259 4.439 4.170 0.017 0.000 0.324 131 I C -0.283 175.633 176.117 -0.335 0.000 1.517 131 I CA -0.453 60.588 61.300 -0.431 0.000 1.117 131 I CB 0.584 38.379 38.000 -0.342 0.000 1.190 131 I HN -0.231 nan 8.210 nan 0.000 0.466 132 T N -2.883 111.544 114.554 -0.211 0.000 2.901 132 T HA 0.753 5.113 4.350 0.017 0.000 0.293 132 T C 0.666 175.448 174.700 0.138 0.000 1.084 132 T CA -0.112 62.011 62.100 0.038 0.000 1.008 132 T CB 2.440 71.312 68.868 0.008 0.000 1.170 132 T HN 0.013 nan 8.240 nan 0.000 0.509 133 A N 0.410 123.348 122.820 0.197 0.000 2.081 133 A HA 0.738 5.068 4.320 0.017 0.000 0.214 133 A C 1.148 178.766 177.584 0.057 0.000 1.158 133 A CA 0.661 52.781 52.037 0.139 0.000 0.724 133 A CB -0.555 18.477 19.000 0.052 0.000 0.826 133 A HN 1.566 nan 8.150 nan 0.000 0.463 134 A N -1.563 121.281 122.820 0.041 0.000 2.574 134 A HA 0.742 5.072 4.320 0.017 0.000 0.297 134 A C -0.794 176.844 177.584 0.089 0.000 1.062 134 A CA 0.110 52.177 52.037 0.049 0.000 0.686 134 A CB 0.942 19.907 19.000 -0.059 0.000 1.285 134 A HN 1.622 nan 8.150 nan 0.000 0.403 135 A N 1.724 124.620 122.820 0.126 0.000 2.485 135 A HA 0.702 5.032 4.320 0.017 0.000 0.285 135 A C -1.368 176.332 177.584 0.194 0.000 1.045 135 A CA -0.379 51.782 52.037 0.207 0.000 0.792 135 A CB 1.094 20.162 19.000 0.112 0.000 1.307 135 A HN 0.616 nan 8.150 nan 0.000 0.406 136 E N 1.117 121.434 120.200 0.195 0.000 2.256 136 E HA 0.622 4.981 4.350 0.017 0.000 0.268 136 E C -0.531 176.071 176.600 0.003 0.000 0.877 136 E CA -0.528 55.917 56.400 0.075 0.000 0.757 136 E CB 2.356 32.076 29.700 0.032 0.000 1.183 136 E HN 0.865 nan 8.360 nan 0.000 0.418 137 A N 3.723 126.491 122.820 -0.086 0.000 2.301 137 A HA 0.664 4.994 4.320 0.017 0.000 0.312 137 A C -0.127 177.151 177.584 -0.511 0.000 1.182 137 A CA -0.555 51.293 52.037 -0.314 0.000 0.826 137 A CB 0.315 19.053 19.000 -0.437 0.000 1.134 137 A HN 0.580 nan 8.150 nan 0.000 0.501 138 I N 2.489 122.770 120.570 -0.482 0.000 2.354 138 I HA 0.266 4.446 4.170 0.017 0.000 0.286 138 I C -0.544 175.378 176.117 -0.324 0.000 1.007 138 I CA -0.116 60.975 61.300 -0.348 0.000 1.167 138 I CB 1.083 38.975 38.000 -0.180 0.000 1.320 138 I HN 0.793 nan 8.210 nan 0.000 0.458 139 Y N 2.971 123.240 120.300 -0.052 0.000 2.498 139 Y HA 0.121 4.677 4.550 0.010 0.000 0.259 139 Y C 1.351 177.230 175.900 -0.034 0.000 1.086 139 Y CA -0.324 57.742 58.100 -0.056 0.000 1.287 139 Y CB 0.396 38.782 38.460 -0.122 0.000 1.146 139 Y HN 0.503 nan 8.280 nan 0.000 0.523 140 T N -2.835 111.769 114.554 0.084 0.000 2.900 140 T HA 0.329 4.689 4.350 0.017 0.000 0.295 140 T C -2.256 172.441 174.700 -0.005 0.000 1.044 140 T CA -2.381 59.744 62.100 0.041 0.000 0.995 140 T CB 2.793 71.681 68.868 0.032 0.000 1.072 140 T HN -0.295 nan 8.240 nan 0.000 0.473 141 P HA -0.062 nan 4.420 nan 0.000 0.218 141 P C 0.914 178.176 177.300 -0.063 0.000 1.149 141 P CA 1.150 64.230 63.100 -0.033 0.000 0.817 141 P CB 0.179 31.871 31.700 -0.013 0.000 0.785 142 E N 0.279 120.450 120.200 -0.048 0.000 2.204 142 E HA -0.146 4.214 4.350 0.017 0.000 0.194 142 E C 1.832 178.382 176.600 -0.083 0.000 0.989 142 E CA 0.945 57.309 56.400 -0.060 0.000 0.824 142 E CB -0.589 29.090 29.700 -0.035 0.000 0.756 142 E HN 0.475 nan 8.360 nan 0.000 0.477 143 E N -0.054 120.101 120.200 -0.075 0.000 2.435 143 E HA 0.054 4.414 4.350 0.017 0.000 0.195 143 E C 1.765 178.290 176.600 -0.124 0.000 1.029 143 E CA 0.397 56.746 56.400 -0.085 0.000 0.865 143 E CB 0.143 29.805 29.700 -0.063 0.000 0.833 143 E HN 0.262 nan 8.360 nan 0.000 0.510 144 A N 2.177 124.901 122.820 -0.160 0.000 1.855 144 A HA -0.060 4.270 4.320 0.017 0.000 0.215 144 A C -0.352 177.054 177.584 -0.297 0.000 1.191 144 A CA 0.879 52.795 52.037 -0.200 0.000 0.613 144 A CB -1.302 17.579 19.000 -0.198 0.000 0.829 144 A HN 0.098 nan 8.150 nan 0.000 0.442 145 P HA -0.182 nan 4.420 nan 0.000 0.214 145 P C 1.792 178.966 177.300 -0.210 0.000 1.163 145 P CA 2.237 64.927 63.100 -0.683 0.000 0.889 145 P CB -0.156 31.134 31.700 -0.683 0.000 0.790 146 A N -0.427 122.313 122.820 -0.133 0.000 1.902 146 A HA -0.229 4.101 4.320 0.017 0.000 0.217 146 A C 2.117 179.698 177.584 -0.006 0.000 1.181 146 A CA 1.938 53.947 52.037 -0.046 0.000 0.623 146 A CB -1.092 17.875 19.000 -0.055 0.000 0.818 146 A HN 0.142 nan 8.150 nan 0.000 0.443 147 K N -0.573 119.806 120.400 -0.035 0.000 2.062 147 K HA 0.043 4.373 4.320 0.017 0.000 0.205 147 K C 1.785 178.403 176.600 0.030 0.000 1.051 147 K CA 1.284 57.576 56.287 0.008 0.000 0.941 147 K CB -0.294 32.180 32.500 -0.042 0.000 0.719 147 K HN 0.515 nan 8.250 nan 0.000 0.440 148 I N 1.503 122.072 120.570 -0.001 0.000 2.142 148 I HA -0.301 3.879 4.170 0.017 0.000 0.240 148 I C 1.658 177.809 176.117 0.057 0.000 1.078 148 I CA 1.294 62.615 61.300 0.034 0.000 1.343 148 I CB -0.277 37.780 38.000 0.094 0.000 1.046 148 I HN 0.144 nan 8.210 nan 0.000 0.405 149 D N -0.314 120.143 120.400 0.095 0.000 2.104 149 D HA -0.259 4.391 4.640 0.017 0.000 0.194 149 D C 1.987 178.310 176.300 0.039 0.000 0.994 149 D CA 1.618 55.658 54.000 0.067 0.000 0.830 149 D CB -0.558 40.295 40.800 0.088 0.000 0.959 149 D HN 0.418 nan 8.370 nan 0.000 0.452 150 H N 0.789 119.847 119.070 -0.019 0.000 2.290 150 H HA -0.122 4.442 4.556 0.013 0.000 0.298 150 H C 2.029 177.341 175.328 -0.027 0.000 1.087 150 H CA 2.660 58.693 56.048 -0.025 0.000 1.291 150 H CB -0.339 29.410 29.762 -0.023 0.000 1.369 150 H HN 0.076 nan 8.280 nan 0.000 0.492 151 V N -1.121 118.694 119.914 -0.165 0.000 2.427 151 V HA -0.121 4.009 4.120 0.017 0.000 0.248 151 V C 2.453 178.445 176.094 -0.171 0.000 1.051 151 V CA 1.885 64.059 62.300 -0.208 0.000 1.048 151 V CB -0.781 31.000 31.823 -0.069 0.000 0.666 151 V HN 0.450 nan 8.190 nan 0.000 0.456 152 I N 0.024 120.520 120.570 -0.123 0.000 2.202 152 I HA -0.168 4.012 4.170 0.017 0.000 0.242 152 I C 2.869 178.878 176.117 -0.180 0.000 1.091 152 I CA 1.868 63.089 61.300 -0.133 0.000 1.368 152 I CB -0.405 37.526 38.000 -0.114 0.000 1.058 152 I HN 0.254 nan 8.210 nan 0.000 0.410 153 K N 0.260 120.553 120.400 -0.179 0.000 2.032 153 K HA -0.170 4.160 4.320 0.017 0.000 0.209 153 K C 2.111 178.604 176.600 -0.179 0.000 1.048 153 K CA 2.047 58.226 56.287 -0.181 0.000 0.927 153 K CB -0.346 32.083 32.500 -0.118 0.000 0.712 153 K HN 0.314 nan 8.250 nan 0.000 0.441 154 T N 1.095 115.508 114.554 -0.236 0.000 2.684 154 T HA -0.194 4.166 4.350 0.017 0.000 0.267 154 T C 1.972 176.580 174.700 -0.155 0.000 1.036 154 T CA 1.507 63.475 62.100 -0.220 0.000 1.148 154 T CB -0.332 68.330 68.868 -0.343 0.000 0.863 154 T HN 0.356 nan 8.240 nan 0.000 0.436 155 A N 1.331 124.064 122.820 -0.145 0.000 1.883 155 A HA -0.056 4.274 4.320 0.017 0.000 0.217 155 A C 2.343 179.864 177.584 -0.105 0.000 1.186 155 A CA 1.448 53.420 52.037 -0.108 0.000 0.624 155 A CB -0.949 18.000 19.000 -0.085 0.000 0.822 155 A HN 0.489 nan 8.150 nan 0.000 0.444 156 L N -0.443 120.706 121.223 -0.124 0.000 2.046 156 L HA -0.216 4.134 4.340 0.017 0.000 0.208 156 L C 2.886 179.709 176.870 -0.079 0.000 1.077 156 L CA 1.890 56.667 54.840 -0.106 0.000 0.747 156 L CB -0.583 41.358 42.059 -0.197 0.000 0.896 156 L HN 0.598 nan 8.230 nan 0.000 0.432 157 R N 0.264 120.710 120.500 -0.090 0.000 2.093 157 R HA -0.078 4.272 4.340 0.017 0.000 0.224 157 R C 1.576 177.823 176.300 -0.088 0.000 1.101 157 R CA 1.116 57.175 56.100 -0.068 0.000 0.979 157 R CB -0.350 29.920 30.300 -0.051 0.000 0.877 157 R HN 0.377 nan 8.270 nan 0.000 0.441 158 E N 0.856 120.995 120.200 -0.101 0.000 2.442 158 E HA 0.042 4.402 4.350 0.017 0.000 0.195 158 E C -0.369 176.144 176.600 -0.146 0.000 1.030 158 E CA -0.171 56.157 56.400 -0.120 0.000 0.869 158 E CB 0.398 30.029 29.700 -0.116 0.000 0.857 158 E HN 0.111 nan 8.360 nan 0.000 0.505 159 K N 1.370 121.694 120.400 -0.126 0.000 3.244 159 K HA -0.139 4.191 4.320 0.017 0.000 0.270 159 K C -0.641 175.852 176.600 -0.178 0.000 1.016 159 K CA 0.820 57.032 56.287 -0.125 0.000 0.754 159 K CB -1.130 31.299 32.500 -0.118 0.000 1.326 159 K HN 0.041 nan 8.250 nan 0.000 0.465 160 K N -0.501 119.793 120.400 -0.176 0.000 2.512 160 K HA 0.508 4.838 4.320 0.017 0.000 0.263 160 K C -2.598 173.941 176.600 -0.101 0.000 0.966 160 K CA -1.945 54.199 56.287 -0.237 0.000 0.851 160 K CB 2.261 34.547 32.500 -0.357 0.000 1.395 160 K HN -0.129 nan 8.250 nan 0.000 0.440 161 P HA 0.251 nan 4.420 nan 0.000 0.276 161 P C -0.389 176.941 177.300 0.049 0.000 1.244 161 P CA -0.447 62.664 63.100 0.018 0.000 0.801 161 P CB 0.980 32.702 31.700 0.037 0.000 1.006 162 V N -0.719 119.223 119.914 0.048 0.000 3.160 162 V HA 0.658 4.788 4.120 0.017 0.000 0.310 162 V C -1.539 174.632 176.094 0.127 0.000 1.181 162 V CA -1.128 61.211 62.300 0.064 0.000 1.047 162 V CB 2.092 33.917 31.823 0.004 0.000 1.068 162 V HN 0.580 nan 8.190 nan 0.000 0.441 163 Y N 1.276 121.575 120.300 -0.001 0.000 2.442 163 Y HA 0.848 5.419 4.550 0.034 0.000 0.344 163 Y C -1.409 174.501 175.900 0.016 0.000 0.976 163 Y CA -0.916 57.197 58.100 0.023 0.000 1.040 163 Y CB 1.930 40.404 38.460 0.023 0.000 1.228 163 Y HN 0.832 nan 8.280 nan 0.000 0.451 164 L N 5.805 126.679 121.223 -0.582 0.000 2.401 164 L HA 0.550 4.900 4.340 0.017 0.000 0.266 164 L C -1.293 175.080 176.870 -0.829 0.000 0.991 164 L CA -0.893 53.627 54.840 -0.533 0.000 0.818 164 L CB 2.513 44.423 42.059 -0.248 0.000 1.321 164 L HN 0.741 nan 8.230 nan 0.000 0.413 165 E N 2.714 122.601 120.200 -0.522 0.000 2.288 165 E HA 0.740 5.100 4.350 0.017 0.000 0.268 165 E C -1.355 175.146 176.600 -0.165 0.000 0.885 165 E CA -0.809 55.425 56.400 -0.276 0.000 0.767 165 E CB 2.852 32.517 29.700 -0.058 0.000 1.220 165 E HN 0.418 nan 8.360 nan 0.000 0.427 166 I N 1.829 122.349 120.570 -0.083 0.000 2.447 166 I HA 0.402 4.582 4.170 0.017 0.000 0.287 166 I C -0.119 176.004 176.117 0.011 0.000 1.023 166 I CA -1.114 60.156 61.300 -0.050 0.000 1.083 166 I CB 1.928 39.907 38.000 -0.036 0.000 1.245 166 I HN 0.785 nan 8.210 nan 0.000 0.434 167 A N 4.361 127.210 122.820 0.048 0.000 2.567 167 A HA -0.010 4.320 4.320 0.017 0.000 0.240 167 A C 1.442 179.073 177.584 0.077 0.000 1.053 167 A CA 0.054 52.150 52.037 0.098 0.000 0.755 167 A CB -0.011 19.091 19.000 0.171 0.000 0.978 167 A HN 1.120 nan 8.150 nan 0.000 0.507 168 C N 1.808 121.165 119.300 0.095 0.000 2.419 168 C HA -0.067 4.403 4.460 0.017 0.000 0.283 168 C C 1.640 176.679 174.990 0.081 0.000 1.373 168 C CA 0.761 59.847 59.018 0.113 0.000 1.781 168 C CB -1.349 26.504 27.740 0.189 0.000 1.886 168 C HN 0.897 nan 8.230 nan 0.000 0.520 169 N N 2.266 121.009 118.700 0.072 0.000 2.322 169 N HA 0.043 4.793 4.740 0.017 0.000 0.194 169 N C 1.014 176.553 175.510 0.047 0.000 1.126 169 N CA 0.713 53.796 53.050 0.054 0.000 0.845 169 N CB -0.676 37.841 38.487 0.050 0.000 0.976 169 N HN 0.861 nan 8.380 nan 0.000 0.475 170 I N -5.168 115.431 120.570 0.049 0.000 4.154 170 I HA 0.493 4.673 4.170 0.017 0.000 0.334 170 I C 1.575 177.710 176.117 0.031 0.000 1.371 170 I CA -0.410 60.912 61.300 0.037 0.000 1.110 170 I CB 0.295 38.318 38.000 0.037 0.000 1.085 170 I HN -0.062 nan 8.210 nan 0.000 0.398 171 A N 1.343 124.184 122.820 0.035 0.000 1.978 171 A HA -0.096 4.234 4.320 0.017 0.000 0.220 171 A C 2.198 179.803 177.584 0.035 0.000 1.170 171 A CA 2.139 54.196 52.037 0.034 0.000 0.636 171 A CB -0.564 18.460 19.000 0.040 0.000 0.810 171 A HN 0.493 nan 8.150 nan 0.000 0.448 172 S N -0.433 115.286 115.700 0.032 0.000 2.557 172 S HA 0.288 4.768 4.470 0.017 0.000 0.223 172 S C 0.450 175.067 174.600 0.028 0.000 0.969 172 S CA -0.292 57.926 58.200 0.029 0.000 0.927 172 S CB -0.113 63.101 63.200 0.023 0.000 0.806 172 S HN 0.404 nan 8.310 nan 0.000 0.489 173 M N 3.163 122.780 119.600 0.028 0.000 2.233 173 M HA 0.289 4.779 4.480 0.017 0.000 0.350 173 M C -2.612 173.707 176.300 0.032 0.000 1.176 173 M CA -2.467 52.848 55.300 0.025 0.000 1.150 173 M CB -0.382 32.230 32.600 0.020 0.000 1.530 173 M HN -0.144 nan 8.290 nan 0.000 0.459 174 P HA 0.233 nan 4.420 nan 0.000 0.271 174 P C -0.810 176.513 177.300 0.038 0.000 1.218 174 P CA -0.419 62.709 63.100 0.047 0.000 0.780 174 P CB 0.500 32.224 31.700 0.040 0.000 0.901 175 C N -0.465 118.873 119.300 0.062 0.000 3.332 175 C HA 0.876 5.346 4.460 0.017 0.000 0.329 175 C C 0.254 175.291 174.990 0.078 0.000 1.434 175 C CA -1.074 57.956 59.018 0.020 0.000 1.314 175 C CB 1.059 28.755 27.740 -0.073 0.000 1.664 175 C HN 0.693 nan 8.230 nan 0.000 0.457 176 A N 0.735 123.573 122.820 0.031 0.000 2.475 176 A HA 0.554 4.884 4.320 0.017 0.000 0.239 176 A C 0.630 178.322 177.584 0.180 0.000 1.087 176 A CA 0.543 52.629 52.037 0.082 0.000 0.779 176 A CB -0.495 18.529 19.000 0.039 0.000 1.036 176 A HN 2.446 nan 8.150 nan 0.000 0.506 177 A N 1.544 124.431 122.820 0.112 0.000 2.316 177 A HA 0.671 5.001 4.320 0.017 0.000 0.284 177 A C -2.202 175.282 177.584 -0.167 0.000 1.115 177 A CA -1.552 50.403 52.037 -0.135 0.000 0.812 177 A CB -0.158 18.822 19.000 -0.033 0.000 1.064 177 A HN 0.699 nan 8.150 nan 0.000 0.489 178 P HA 0.270 nan 4.420 nan 0.000 0.275 178 P C 0.480 177.614 177.300 -0.276 0.000 1.227 178 P CA 0.198 62.975 63.100 -0.537 0.000 0.781 178 P CB 0.990 32.098 31.700 -0.986 0.000 0.906 179 G N 3.453 112.167 108.800 -0.143 0.000 2.489 179 G HA2 0.350 4.320 3.960 0.017 0.000 0.271 179 G HA3 0.350 4.320 3.960 0.017 0.000 0.271 179 G C -2.320 172.532 174.900 -0.080 0.000 1.427 179 G CA -1.039 44.014 45.100 -0.079 0.000 1.057 179 G HN 0.362 nan 8.290 nan 0.000 0.532 180 P HA 0.238 nan 4.420 nan 0.000 0.268 180 P C 0.595 177.892 177.300 -0.005 0.000 1.205 180 P CA 0.381 63.470 63.100 -0.018 0.000 0.771 180 P CB 1.064 32.764 31.700 0.000 0.000 0.858 181 A N 2.740 125.571 122.820 0.018 0.000 1.972 181 A HA -0.192 4.138 4.320 0.017 0.000 0.219 181 A C 2.153 179.842 177.584 0.175 0.000 1.169 181 A CA 2.121 54.206 52.037 0.081 0.000 0.635 181 A CB -1.655 17.413 19.000 0.113 0.000 0.810 181 A HN 0.626 nan 8.150 nan 0.000 0.446 182 S N 0.480 116.259 115.700 0.133 0.000 2.402 182 S HA -0.124 4.356 4.470 0.017 0.000 0.233 182 S C 2.030 176.727 174.600 0.161 0.000 1.030 182 S CA 1.449 59.745 58.200 0.161 0.000 1.003 182 S CB -0.834 62.408 63.200 0.070 0.000 0.813 182 S HN 1.014 nan 8.310 nan 0.000 0.477 183 A N 2.042 124.910 122.820 0.080 0.000 1.978 183 A HA 0.073 4.403 4.320 0.017 0.000 0.220 183 A C 2.266 179.851 177.584 0.002 0.000 1.170 183 A CA 1.484 53.544 52.037 0.038 0.000 0.636 183 A CB -0.853 18.154 19.000 0.011 0.000 0.810 183 A HN 0.594 nan 8.150 nan 0.000 0.448 184 L N -2.457 118.733 121.223 -0.055 0.000 2.201 184 L HA -0.069 4.281 4.340 0.017 0.000 0.212 184 L C 1.689 178.306 176.870 -0.421 0.000 1.105 184 L CA 0.851 55.526 54.840 -0.275 0.000 0.775 184 L CB -0.376 41.419 42.059 -0.439 0.000 0.913 184 L HN 0.397 nan 8.230 nan 0.000 0.440 185 F N -1.025 118.916 119.950 -0.015 0.000 2.727 185 F HA 0.119 4.657 4.527 0.018 0.000 0.302 185 F C 1.027 176.824 175.800 -0.004 0.000 1.097 185 F CA -0.719 57.273 58.000 -0.013 0.000 1.330 185 F CB -0.385 38.606 39.000 -0.014 0.000 1.084 185 F HN -0.017 nan 8.300 nan 0.000 0.578 186 N N 1.823 120.591 118.700 0.113 0.000 2.411 186 N HA 0.027 4.777 4.740 0.017 0.000 0.265 186 N C -0.851 174.694 175.510 0.058 0.000 1.266 186 N CA 0.608 53.703 53.050 0.076 0.000 0.889 186 N CB 0.131 38.646 38.487 0.047 0.000 1.069 186 N HN 0.080 nan 8.380 nan 0.000 0.476 187 D N 1.200 121.643 120.400 0.072 0.000 2.570 187 D HA 0.229 4.879 4.640 0.017 0.000 0.244 187 D C -1.004 175.349 176.300 0.089 0.000 1.178 187 D CA -0.549 53.499 54.000 0.081 0.000 0.881 187 D CB 1.114 41.975 40.800 0.103 0.000 1.453 187 D HN 0.407 nan 8.370 nan 0.000 0.447 188 E N 0.265 120.531 120.200 0.111 0.000 2.437 188 E HA 0.392 4.752 4.350 0.017 0.000 0.263 188 E C -0.403 176.204 176.600 0.013 0.000 1.030 188 E CA -0.037 56.408 56.400 0.075 0.000 0.934 188 E CB 0.739 30.507 29.700 0.113 0.000 0.943 188 E HN 0.413 nan 8.360 nan 0.000 0.444 189 A N 2.514 125.277 122.820 -0.095 0.000 2.257 189 A HA 0.317 4.646 4.320 0.017 0.000 0.289 189 A C 0.002 177.327 177.584 -0.432 0.000 1.095 189 A CA -0.571 51.330 52.037 -0.227 0.000 0.836 189 A CB 0.865 19.796 19.000 -0.115 0.000 1.111 189 A HN 0.542 nan 8.150 nan 0.000 0.497 190 S N 0.343 115.741 115.700 -0.503 0.000 2.560 190 S HA 0.133 4.613 4.470 0.017 0.000 0.284 190 S C -0.004 174.498 174.600 -0.163 0.000 1.327 190 S CA 0.054 58.036 58.200 -0.364 0.000 1.055 190 S CB 0.244 63.319 63.200 -0.208 0.000 0.868 190 S HN 0.718 nan 8.310 nan 0.000 0.506 191 D N 1.322 121.666 120.400 -0.093 0.000 2.401 191 D HA 0.072 4.722 4.640 0.017 0.000 0.254 191 D C 1.018 177.299 176.300 -0.031 0.000 1.192 191 D CA -0.024 53.953 54.000 -0.039 0.000 0.885 191 D CB 0.719 41.520 40.800 0.001 0.000 1.147 191 D HN 0.513 nan 8.370 nan 0.000 0.478 192 E N 3.596 123.779 120.200 -0.029 0.000 2.051 192 E HA -0.182 4.178 4.350 0.017 0.000 0.192 192 E C 1.796 178.386 176.600 -0.017 0.000 0.991 192 E CA 1.724 58.108 56.400 -0.026 0.000 0.799 192 E CB -0.273 29.414 29.700 -0.022 0.000 0.748 192 E HN 0.577 nan 8.360 nan 0.000 0.449 193 A N -0.268 122.552 122.820 -0.001 0.000 1.933 193 A HA -0.146 4.184 4.320 0.017 0.000 0.218 193 A C 2.410 180.003 177.584 0.016 0.000 1.175 193 A CA 1.867 53.912 52.037 0.012 0.000 0.628 193 A CB -0.621 18.396 19.000 0.030 0.000 0.814 193 A HN 0.284 nan 8.150 nan 0.000 0.444 194 S N -0.526 115.194 115.700 0.033 0.000 2.371 194 S HA -0.099 4.381 4.470 0.017 0.000 0.224 194 S C 1.855 176.382 174.600 -0.121 0.000 1.029 194 S CA 1.237 59.468 58.200 0.051 0.000 0.978 194 S CB -0.410 62.873 63.200 0.137 0.000 0.833 194 S HN 0.524 nan 8.310 nan 0.000 0.466 195 L N 2.992 124.173 121.223 -0.069 0.000 2.012 195 L HA -0.097 4.253 4.340 0.017 0.000 0.210 195 L C 1.676 178.489 176.870 -0.095 0.000 1.073 195 L CA 1.831 56.631 54.840 -0.066 0.000 0.748 195 L CB -0.976 41.064 42.059 -0.033 0.000 0.891 195 L HN 0.137 nan 8.230 nan 0.000 0.431 196 N N 0.132 118.784 118.700 -0.081 0.000 2.142 196 N HA -0.104 4.646 4.740 0.017 0.000 0.186 196 N C 1.813 177.253 175.510 -0.117 0.000 1.023 196 N CA 1.571 54.576 53.050 -0.075 0.000 0.852 196 N CB -0.446 38.016 38.487 -0.042 0.000 0.998 196 N HN 0.555 nan 8.380 nan 0.000 0.424 197 A N 0.989 123.712 122.820 -0.163 0.000 1.898 197 A HA 0.076 4.405 4.320 0.017 0.000 0.216 197 A C 2.367 179.635 177.584 -0.526 0.000 1.181 197 A CA 1.747 53.658 52.037 -0.211 0.000 0.620 197 A CB -0.727 18.253 19.000 -0.032 0.000 0.819 197 A HN 0.303 nan 8.150 nan 0.000 0.442 198 A N -0.466 121.806 122.820 -0.913 0.000 1.902 198 A HA -0.014 4.316 4.320 0.017 0.000 0.217 198 A C 2.238 179.716 177.584 -0.176 0.000 1.181 198 A CA 1.818 53.324 52.037 -0.885 0.000 0.623 198 A CB -0.965 17.625 19.000 -0.683 0.000 0.818 198 A HN 0.369 nan 8.150 nan 0.000 0.443 199 V N 0.394 120.259 119.914 -0.081 0.000 2.261 199 V HA -0.280 3.849 4.120 0.017 0.000 0.246 199 V C 2.369 178.438 176.094 -0.041 0.000 1.047 199 V CA 2.557 64.820 62.300 -0.062 0.000 1.015 199 V CB -0.858 30.897 31.823 -0.114 0.000 0.642 199 V HN 0.668 nan 8.190 nan 0.000 0.446 200 D N -0.333 120.037 120.400 -0.049 0.000 2.123 200 D HA -0.181 4.469 4.640 0.017 0.000 0.196 200 D C 2.219 178.541 176.300 0.037 0.000 0.992 200 D CA 1.171 55.168 54.000 -0.004 0.000 0.833 200 D CB -0.043 40.756 40.800 -0.002 0.000 0.954 200 D HN 0.382 nan 8.370 nan 0.000 0.455 201 E N -0.607 119.616 120.200 0.039 0.000 2.208 201 E HA -0.079 4.281 4.350 0.017 0.000 0.193 201 E C 2.139 178.830 176.600 0.152 0.000 0.988 201 E CA 0.800 57.271 56.400 0.119 0.000 0.828 201 E CB -0.283 29.532 29.700 0.191 0.000 0.763 201 E HN 0.369 nan 8.360 nan 0.000 0.478 202 T N 2.002 116.629 114.554 0.122 0.000 2.737 202 T HA -0.070 4.290 4.350 0.017 0.000 0.265 202 T C 2.159 176.968 174.700 0.182 0.000 1.038 202 T CA 0.712 62.914 62.100 0.170 0.000 1.144 202 T CB -0.212 68.743 68.868 0.145 0.000 0.866 202 T HN 0.099 nan 8.240 nan 0.000 0.434 203 L N 0.447 121.737 121.223 0.112 0.000 2.042 203 L HA -0.153 4.197 4.340 0.017 0.000 0.210 203 L C 2.669 179.603 176.870 0.107 0.000 1.076 203 L CA 1.526 56.423 54.840 0.096 0.000 0.749 203 L CB -0.520 41.573 42.059 0.056 0.000 0.893 203 L HN 0.229 nan 8.230 nan 0.000 0.432 204 K N -0.586 119.885 120.400 0.118 0.000 2.063 204 K HA -0.215 4.115 4.320 0.017 0.000 0.208 204 K C 2.030 178.720 176.600 0.150 0.000 1.048 204 K CA 1.613 57.970 56.287 0.117 0.000 0.928 204 K CB -0.279 32.295 32.500 0.123 0.000 0.713 204 K HN 0.067 nan 8.250 nan 0.000 0.442 205 F N 1.715 121.697 119.950 0.054 0.000 2.146 205 F HA -0.088 4.449 4.527 0.018 0.000 0.298 205 F C 1.707 177.536 175.800 0.049 0.000 1.096 205 F CA 1.181 59.213 58.000 0.054 0.000 1.275 205 F CB 0.005 39.045 39.000 0.066 0.000 1.008 205 F HN -0.031 nan 8.300 nan 0.000 0.480 206 I N -2.012 118.621 120.570 0.105 0.000 3.793 206 I HA 0.324 4.504 4.170 0.017 0.000 0.315 206 I C 1.888 177.996 176.117 -0.016 0.000 1.275 206 I CA 0.676 61.979 61.300 0.006 0.000 1.214 206 I CB -0.832 37.239 38.000 0.119 0.000 1.018 206 I HN 0.044 nan 8.210 nan 0.000 0.439 207 A N 2.549 125.364 122.820 -0.007 0.000 1.908 207 A HA -0.188 4.142 4.320 0.017 0.000 0.218 207 A C 1.563 179.130 177.584 -0.027 0.000 1.181 207 A CA 1.989 54.024 52.037 -0.003 0.000 0.627 207 A CB -0.953 18.052 19.000 0.009 0.000 0.818 207 A HN 0.697 nan 8.150 nan 0.000 0.445 208 N N -0.938 117.724 118.700 -0.063 0.000 2.389 208 N HA 0.238 4.987 4.740 0.017 0.000 0.260 208 N C -0.651 174.804 175.510 -0.091 0.000 1.191 208 N CA -0.140 52.872 53.050 -0.064 0.000 0.885 208 N CB 0.558 39.009 38.487 -0.060 0.000 1.162 208 N HN 0.263 nan 8.380 nan 0.000 0.512 209 R N 0.192 120.634 120.500 -0.098 0.000 2.388 209 R HA 0.106 4.456 4.340 0.017 0.000 0.314 209 R C -0.135 176.134 176.300 -0.052 0.000 0.959 209 R CA -0.407 55.630 56.100 -0.106 0.000 0.851 209 R CB 1.419 31.613 30.300 -0.176 0.000 1.168 209 R HN 0.093 nan 8.270 nan 0.000 0.472 210 D N 2.481 122.856 120.400 -0.042 0.000 2.120 210 D HA -0.072 4.578 4.640 0.017 0.000 0.202 210 D C -0.339 175.956 176.300 -0.009 0.000 0.972 210 D CA 1.275 55.265 54.000 -0.018 0.000 0.837 210 D CB 0.531 41.323 40.800 -0.013 0.000 0.989 210 D HN 0.203 nan 8.370 nan 0.000 0.469 211 K N 0.429 120.813 120.400 -0.027 0.000 2.266 211 K HA 0.374 4.704 4.320 0.017 0.000 0.274 211 K C -1.182 175.414 176.600 -0.007 0.000 1.090 211 K CA -0.491 55.781 56.287 -0.024 0.000 0.925 211 K CB 2.343 34.791 32.500 -0.086 0.000 1.225 211 K HN -0.103 nan 8.250 nan 0.000 0.458 212 V N 2.766 122.693 119.914 0.023 0.000 2.334 212 V HA 0.437 4.567 4.120 0.017 0.000 0.281 212 V C -0.074 176.050 176.094 0.049 0.000 1.016 212 V CA -0.854 61.480 62.300 0.057 0.000 0.832 212 V CB 1.156 33.031 31.823 0.087 0.000 0.999 212 V HN 0.811 nan 8.190 nan 0.000 0.439 213 A N 4.885 127.737 122.820 0.054 0.000 2.325 213 A HA 0.885 5.215 4.320 0.017 0.000 0.333 213 A C -0.628 176.989 177.584 0.056 0.000 1.155 213 A CA -0.580 51.476 52.037 0.031 0.000 0.814 213 A CB 1.597 20.608 19.000 0.018 0.000 1.206 213 A HN 0.625 nan 8.150 nan 0.000 0.482 214 V N 2.362 122.286 119.914 0.016 0.000 2.417 214 V HA 0.428 4.558 4.120 0.017 0.000 0.291 214 V C -0.690 175.390 176.094 -0.024 0.000 1.024 214 V CA -0.393 61.933 62.300 0.042 0.000 0.861 214 V CB 1.173 33.025 31.823 0.048 0.000 0.985 214 V HN 0.751 nan 8.190 nan 0.000 0.436 215 L N 6.723 127.958 121.223 0.020 0.000 2.294 215 L HA 0.594 4.944 4.340 0.017 0.000 0.283 215 L C -0.359 176.503 176.870 -0.013 0.000 1.015 215 L CA 0.048 54.887 54.840 -0.002 0.000 0.831 215 L CB 1.554 43.650 42.059 0.060 0.000 1.217 215 L HN 0.451 nan 8.230 nan 0.000 0.420 216 V N 5.113 124.994 119.914 -0.055 0.000 2.488 216 V HA 0.667 4.797 4.120 0.017 0.000 0.277 216 V C 0.936 177.008 176.094 -0.037 0.000 1.046 216 V CA 0.079 62.366 62.300 -0.021 0.000 0.986 216 V CB 0.793 32.608 31.823 -0.014 0.000 0.989 216 V HN 0.894 nan 8.190 nan 0.000 0.475 217 G N 2.327 111.116 108.800 -0.019 0.000 2.537 217 G HA2 0.458 4.428 3.960 0.017 0.000 0.323 217 G HA3 0.458 4.428 3.960 0.017 0.000 0.323 217 G C 0.697 175.608 174.900 0.018 0.000 1.207 217 G CA 0.120 45.166 45.100 -0.089 0.000 0.976 217 G HN 0.796 nan 8.290 nan 0.000 0.487 218 S N -1.094 114.577 115.700 -0.049 0.000 2.607 218 S HA 0.051 4.531 4.470 0.017 0.000 0.224 218 S C 1.142 175.855 174.600 0.187 0.000 0.969 218 S CA 0.320 58.572 58.200 0.085 0.000 0.927 218 S CB 0.014 63.146 63.200 -0.113 0.000 0.772 218 S HN 0.513 nan 8.310 nan 0.000 0.533 219 K N 0.249 120.684 120.400 0.058 0.000 2.437 219 K HA 0.332 4.662 4.320 0.017 0.000 0.205 219 K C 1.028 177.608 176.600 -0.035 0.000 1.026 219 K CA -0.198 56.089 56.287 0.000 0.000 1.153 219 K CB 0.112 32.581 32.500 -0.053 0.000 0.863 219 K HN 0.198 nan 8.250 nan 0.000 0.502 220 L N 1.419 122.649 121.223 0.012 0.000 2.056 220 L HA -0.104 4.246 4.340 0.017 0.000 0.207 220 L C 2.342 179.084 176.870 -0.213 0.000 1.078 220 L CA 1.732 56.541 54.840 -0.051 0.000 0.749 220 L CB -0.190 41.908 42.059 0.066 0.000 0.901 220 L HN 0.099 nan 8.230 nan 0.000 0.433 221 R N -0.701 119.501 120.500 -0.497 0.000 2.092 221 R HA -0.103 4.247 4.340 0.017 0.000 0.231 221 R C 2.152 178.292 176.300 -0.266 0.000 1.119 221 R CA 1.179 56.971 56.100 -0.513 0.000 0.970 221 R CB -0.338 29.441 30.300 -0.868 0.000 0.864 221 R HN 0.447 nan 8.270 nan 0.000 0.440 222 A N 0.688 123.387 122.820 -0.202 0.000 1.978 222 A HA -0.087 4.243 4.320 0.017 0.000 0.220 222 A C 2.208 179.720 177.584 -0.119 0.000 1.170 222 A CA 1.636 53.594 52.037 -0.132 0.000 0.636 222 A CB -0.600 18.334 19.000 -0.110 0.000 0.810 222 A HN 0.519 nan 8.150 nan 0.000 0.448 223 A N -1.602 121.149 122.820 -0.115 0.000 2.208 223 A HA 0.399 4.729 4.320 0.017 0.000 0.209 223 A C 1.786 179.324 177.584 -0.076 0.000 1.161 223 A CA 1.160 53.140 52.037 -0.096 0.000 0.782 223 A CB -1.047 17.909 19.000 -0.075 0.000 0.816 223 A HN 1.901 nan 8.150 nan 0.000 0.477 224 G N -1.797 106.948 108.800 -0.091 0.000 2.249 224 G HA2 -0.016 3.954 3.960 0.017 0.000 0.273 224 G HA3 -0.016 3.954 3.960 0.017 0.000 0.273 224 G C 0.625 175.495 174.900 -0.050 0.000 1.036 224 G CA 0.436 45.492 45.100 -0.074 0.000 0.824 224 G HN 1.562 nan 8.290 nan 0.000 0.504 225 A N -1.079 121.711 122.820 -0.051 0.000 2.535 225 A HA 0.609 4.939 4.320 0.017 0.000 0.273 225 A C 1.453 179.041 177.584 0.007 0.000 1.267 225 A CA 1.023 53.055 52.037 -0.008 0.000 0.940 225 A CB 0.152 19.160 19.000 0.013 0.000 1.101 225 A HN 0.504 nan 8.150 nan 0.000 0.521 226 E N 0.194 120.376 120.200 -0.031 0.000 2.047 226 E HA -0.224 4.136 4.350 0.017 0.000 0.191 226 E C 1.803 178.408 176.600 0.009 0.000 0.987 226 E CA 1.458 57.854 56.400 -0.005 0.000 0.799 226 E CB -0.009 29.654 29.700 -0.062 0.000 0.752 226 E HN 0.816 nan 8.360 nan 0.000 0.449 227 E N 0.695 120.886 120.200 -0.015 0.000 2.106 227 E HA -0.149 4.211 4.350 0.017 0.000 0.192 227 E C 1.969 178.580 176.600 0.018 0.000 0.984 227 E CA 0.950 57.340 56.400 -0.017 0.000 0.806 227 E CB -0.047 29.635 29.700 -0.029 0.000 0.750 227 E HN 0.211 nan 8.360 nan 0.000 0.458 228 A N 1.120 123.962 122.820 0.036 0.000 1.969 228 A HA -0.029 4.301 4.320 0.017 0.000 0.218 228 A C 2.395 180.056 177.584 0.127 0.000 1.169 228 A CA 1.519 53.595 52.037 0.064 0.000 0.635 228 A CB -0.728 18.303 19.000 0.051 0.000 0.810 228 A HN 0.429 nan 8.150 nan 0.000 0.445 229 A N -0.357 122.556 122.820 0.155 0.000 1.883 229 A HA -0.050 4.280 4.320 0.017 0.000 0.217 229 A C 2.212 179.983 177.584 0.312 0.000 1.186 229 A CA 1.916 54.113 52.037 0.268 0.000 0.624 229 A CB -0.961 18.215 19.000 0.293 0.000 0.822 229 A HN 0.417 nan 8.150 nan 0.000 0.444 230 V N 0.192 120.220 119.914 0.191 0.000 2.343 230 V HA -0.281 3.849 4.120 0.017 0.000 0.247 230 V C 2.408 178.556 176.094 0.090 0.000 1.051 230 V CA 2.286 64.651 62.300 0.108 0.000 1.036 230 V CB -0.765 31.009 31.823 -0.082 0.000 0.654 230 V HN 0.541 nan 8.190 nan 0.000 0.451 231 K N -0.420 120.030 120.400 0.084 0.000 2.020 231 K HA -0.244 4.085 4.320 0.017 0.000 0.212 231 K C 2.128 178.792 176.600 0.107 0.000 1.050 231 K CA 2.209 58.539 56.287 0.073 0.000 0.929 231 K CB -0.459 32.081 32.500 0.066 0.000 0.714 231 K HN 0.459 nan 8.250 nan 0.000 0.443 232 F N 2.274 122.238 119.950 0.024 0.000 2.102 232 F HA -0.228 4.309 4.527 0.017 0.000 0.298 232 F C 2.478 178.304 175.800 0.045 0.000 1.105 232 F CA 2.135 60.142 58.000 0.012 0.000 1.239 232 F CB -0.922 38.074 39.000 -0.006 0.000 0.991 232 F HN 0.090 nan 8.300 nan 0.000 0.474 233 T N -2.406 112.029 114.554 -0.199 0.000 2.821 233 T HA -0.155 4.205 4.350 0.017 0.000 0.267 233 T C 1.647 176.245 174.700 -0.169 0.000 1.046 233 T CA 1.401 63.329 62.100 -0.287 0.000 1.139 233 T CB -0.695 68.214 68.868 0.069 0.000 0.871 233 T HN 0.212 nan 8.240 nan 0.000 0.454 234 D N 1.941 122.308 120.400 -0.056 0.000 2.144 234 D HA 0.068 4.718 4.640 0.017 0.000 0.199 234 D C 2.426 178.681 176.300 -0.075 0.000 0.984 234 D CA 1.388 55.366 54.000 -0.038 0.000 0.834 234 D CB -0.554 40.239 40.800 -0.010 0.000 0.955 234 D HN 0.582 nan 8.370 nan 0.000 0.465 235 A N 0.462 123.218 122.820 -0.107 0.000 1.897 235 A HA -0.082 4.248 4.320 0.017 0.000 0.215 235 A C 2.154 179.655 177.584 -0.139 0.000 1.181 235 A CA 0.802 52.785 52.037 -0.090 0.000 0.620 235 A CB -0.640 18.338 19.000 -0.037 0.000 0.821 235 A HN 0.235 nan 8.150 nan 0.000 0.443 236 L N -0.563 120.478 121.223 -0.303 0.000 2.027 236 L HA 0.144 4.494 4.340 0.017 0.000 0.206 236 L C 1.753 178.527 176.870 -0.159 0.000 1.074 236 L CA 2.230 56.899 54.840 -0.285 0.000 0.745 236 L CB -0.652 41.054 42.059 -0.588 0.000 0.898 236 L HN 0.779 nan 8.230 nan 0.000 0.433 237 G N -1.405 107.305 108.800 -0.150 0.000 2.153 237 G HA2 -0.234 3.736 3.960 0.017 0.000 0.252 237 G HA3 -0.234 3.736 3.960 0.017 0.000 0.252 237 G C 0.635 175.507 174.900 -0.048 0.000 0.994 237 G CA 0.272 45.331 45.100 -0.068 0.000 0.698 237 G HN 0.875 nan 8.290 nan 0.000 0.521 238 G N -0.547 108.205 108.800 -0.080 0.000 2.528 238 G HA2 0.745 4.715 3.960 0.017 0.000 0.289 238 G HA3 0.745 4.715 3.960 0.017 0.000 0.289 238 G C 0.580 175.451 174.900 -0.048 0.000 1.192 238 G CA 0.310 45.384 45.100 -0.043 0.000 0.921 238 G HN 1.564 nan 8.290 nan 0.000 0.512 239 A N -0.531 122.268 122.820 -0.035 0.000 2.520 239 A HA 0.465 4.795 4.320 0.017 0.000 0.245 239 A C 0.034 177.534 177.584 -0.141 0.000 1.072 239 A CA 0.009 51.988 52.037 -0.096 0.000 0.761 239 A CB 0.238 19.183 19.000 -0.092 0.000 1.004 239 A HN 0.874 nan 8.150 nan 0.000 0.499 240 V N 1.940 121.730 119.914 -0.207 0.000 2.448 240 V HA 0.696 4.826 4.120 0.017 0.000 0.295 240 V C 0.416 176.314 176.094 -0.327 0.000 1.025 240 V CA -0.014 62.111 62.300 -0.291 0.000 0.859 240 V CB 1.119 32.638 31.823 -0.507 0.000 0.988 240 V HN 1.259 nan 8.190 nan 0.000 0.431 241 A N 3.140 125.795 122.820 -0.276 0.000 2.413 241 A HA 0.934 5.264 4.320 0.017 0.000 0.307 241 A C -0.031 177.471 177.584 -0.137 0.000 1.087 241 A CA -0.580 51.296 52.037 -0.269 0.000 0.750 241 A CB 1.860 20.719 19.000 -0.234 0.000 1.296 241 A HN 0.881 nan 8.150 nan 0.000 0.423 242 T N 0.089 114.605 114.554 -0.063 0.000 2.824 242 T HA 0.622 4.982 4.350 0.017 0.000 0.280 242 T C 0.288 174.898 174.700 -0.151 0.000 0.995 242 T CA -0.522 61.545 62.100 -0.055 0.000 1.009 242 T CB 0.532 69.413 68.868 0.022 0.000 0.955 242 T HN 0.551 nan 8.240 nan 0.000 0.452 243 M N 2.177 121.665 119.600 -0.186 0.000 2.240 243 M HA 0.299 4.789 4.480 0.017 0.000 0.317 243 M C 1.955 177.974 176.300 -0.468 0.000 1.087 243 M CA -0.397 54.726 55.300 -0.295 0.000 1.176 243 M CB 0.297 32.725 32.600 -0.288 0.000 1.439 243 M HN 0.952 nan 8.290 nan 0.000 0.452 244 A N 1.895 124.243 122.820 -0.786 0.000 1.903 244 A HA -0.191 4.139 4.320 0.017 0.000 0.219 244 A C 2.071 179.099 177.584 -0.926 0.000 1.191 244 A CA 2.470 53.851 52.037 -1.094 0.000 0.638 244 A CB -1.150 16.439 19.000 -2.351 0.000 0.823 244 A HN 0.958 nan 8.150 nan 0.000 0.451 245 A N -1.260 121.034 122.820 -0.876 0.000 2.206 245 A HA 0.460 4.790 4.320 0.017 0.000 0.211 245 A C 1.858 179.101 177.584 -0.568 0.000 1.158 245 A CA 1.235 52.837 52.037 -0.724 0.000 0.761 245 A CB -0.524 18.112 19.000 -0.607 0.000 0.801 245 A HN 1.114 nan 8.150 nan 0.000 0.473 246 A N -0.539 121.942 122.820 -0.565 0.000 2.379 246 A HA 0.291 4.621 4.320 0.017 0.000 0.236 246 A C 0.841 178.031 177.584 -0.656 0.000 1.272 246 A CA -0.216 51.385 52.037 -0.727 0.000 0.886 246 A CB -0.375 18.454 19.000 -0.285 0.000 0.962 246 A HN 0.370 nan 8.150 nan 0.000 0.504 247 K N 1.194 121.331 120.400 -0.438 0.000 2.472 247 K HA 0.168 4.498 4.320 0.017 0.000 0.280 247 K C 0.968 177.394 176.600 -0.290 0.000 1.028 247 K CA 1.012 57.153 56.287 -0.244 0.000 1.045 247 K CB 0.022 32.482 32.500 -0.066 0.000 0.902 247 K HN 0.902 nan 8.250 nan 0.000 0.478 248 S N 2.864 118.484 115.700 -0.133 0.000 2.659 248 S HA -0.125 4.355 4.470 0.017 0.000 0.264 248 S C 0.396 175.110 174.600 0.190 0.000 1.310 248 S CA 0.622 58.811 58.200 -0.018 0.000 1.262 248 S CB -1.821 61.368 63.200 -0.019 0.000 1.548 248 S HN 0.574 nan 8.310 nan 0.000 0.657 249 F N 1.084 121.025 119.950 -0.015 0.000 2.765 249 F HA 0.633 5.170 4.527 0.016 0.000 0.302 249 F C 0.600 176.445 175.800 0.076 0.000 1.111 249 F CA -0.925 57.082 58.000 0.012 0.000 1.359 249 F CB -0.252 38.758 39.000 0.016 0.000 1.097 249 F HN 0.483 nan 8.300 nan 0.000 0.577 250 F N 1.878 121.845 119.950 0.028 0.000 2.591 250 F HA 0.526 5.063 4.527 0.016 0.000 0.309 250 F C -2.654 173.008 175.800 -0.230 0.000 1.098 250 F CA -2.740 55.212 58.000 -0.080 0.000 0.937 250 F CB 1.829 40.782 39.000 -0.078 0.000 1.250 250 F HN -0.315 nan 8.300 nan 0.000 0.447 251 P HA 0.140 nan 4.420 nan 0.000 0.276 251 P C -0.397 176.624 177.300 -0.466 0.000 1.264 251 P CA 0.210 62.997 63.100 -0.522 0.000 0.769 251 P CB 0.922 32.316 31.700 -0.510 0.000 0.840 252 E N 2.041 122.004 120.200 -0.395 0.000 2.358 252 E HA -0.112 4.248 4.350 0.017 0.000 0.195 252 E C 0.808 177.390 176.600 -0.031 0.000 1.010 252 E CA 0.802 56.958 56.400 -0.407 0.000 0.856 252 E CB 0.191 29.763 29.700 -0.215 0.000 0.795 252 E HN 0.641 nan 8.360 nan 0.000 0.504 253 E N 0.927 121.099 120.200 -0.047 0.000 2.479 253 E HA 0.006 4.366 4.350 0.017 0.000 0.193 253 E C 0.539 177.159 176.600 0.033 0.000 1.049 253 E CA -0.319 56.095 56.400 0.023 0.000 0.870 253 E CB 0.138 29.836 29.700 -0.003 0.000 0.944 253 E HN 0.111 nan 8.360 nan 0.000 0.492 254 N N 1.032 119.733 118.700 0.002 0.000 2.356 254 N HA -0.088 4.662 4.740 0.017 0.000 0.252 254 N C 0.760 176.357 175.510 0.145 0.000 1.241 254 N CA 0.350 53.425 53.050 0.043 0.000 0.861 254 N CB 1.113 39.596 38.487 -0.006 0.000 1.075 254 N HN 0.046 nan 8.380 nan 0.000 0.461 255 A N 4.403 127.287 122.820 0.106 0.000 2.067 255 A HA -0.066 4.264 4.320 0.017 0.000 0.219 255 A C 2.013 179.673 177.584 0.126 0.000 1.158 255 A CA 0.962 53.064 52.037 0.108 0.000 0.661 255 A CB -0.174 18.869 19.000 0.071 0.000 0.801 255 A HN 0.749 nan 8.150 nan 0.000 0.452 256 L N -1.960 119.356 121.223 0.155 0.000 2.592 256 L HA 0.157 4.507 4.340 0.017 0.000 0.227 256 L C 0.633 177.570 176.870 0.112 0.000 1.127 256 L CA -0.422 54.487 54.840 0.114 0.000 0.884 256 L CB -0.314 41.801 42.059 0.093 0.000 1.065 256 L HN 0.398 nan 8.230 nan 0.000 0.457 257 Y N 2.146 122.493 120.300 0.079 0.000 2.465 257 Y HA 0.112 4.672 4.550 0.016 0.000 0.331 257 Y C 1.127 176.955 175.900 -0.119 0.000 1.102 257 Y CA -0.655 57.457 58.100 0.020 0.000 1.358 257 Y CB 0.664 39.233 38.460 0.183 0.000 1.213 257 Y HN 0.116 nan 8.280 nan 0.000 0.525 258 I N 2.527 122.610 120.570 -0.812 0.000 4.082 258 I HA 0.638 4.818 4.170 0.017 0.000 0.337 258 I C 0.793 176.401 176.117 -0.849 0.000 1.352 258 I CA 0.394 61.136 61.300 -0.930 0.000 1.097 258 I CB 0.009 37.175 38.000 -1.389 0.000 1.048 258 I HN 0.784 nan 8.210 nan 0.000 0.393 259 G N 1.228 109.141 108.800 -1.478 0.000 2.447 259 G HA2 -0.141 3.829 3.960 0.017 0.000 0.220 259 G HA3 -0.141 3.829 3.960 0.017 0.000 0.220 259 G C -0.469 173.900 174.900 -0.885 0.000 1.261 259 G CA -0.364 44.054 45.100 -1.136 0.000 1.000 259 G HN 0.150 nan 8.290 nan 0.000 0.515 260 T N 0.817 114.745 114.554 -1.044 0.000 2.814 260 T HA 0.502 4.862 4.350 0.017 0.000 0.297 260 T C 0.558 175.161 174.700 -0.162 0.000 0.956 260 T CA 0.989 62.794 62.100 -0.491 0.000 1.123 260 T CB 1.247 69.890 68.868 -0.376 0.000 0.902 260 T HN 1.126 nan 8.240 nan 0.000 0.528 261 S N 3.425 119.073 115.700 -0.087 0.000 2.420 261 S HA 0.452 4.932 4.470 0.017 0.000 0.313 261 S C -1.182 173.514 174.600 0.159 0.000 1.079 261 S CA -0.674 57.552 58.200 0.042 0.000 1.104 261 S CB 0.078 63.284 63.200 0.010 0.000 0.969 261 S HN 0.760 nan 8.310 nan 0.000 0.471 262 W N 5.593 126.912 121.300 0.033 0.000 1.067 262 W HA 0.400 5.070 4.660 0.016 0.000 0.313 262 W C 0.546 177.132 176.519 0.112 0.000 0.868 262 W CA -0.391 56.988 57.345 0.057 0.000 1.561 262 W CB -0.049 29.427 29.460 0.027 0.000 1.608 262 W HN 1.090 nan 8.180 nan 0.000 0.485 263 G N 2.478 111.468 108.800 0.316 0.000 2.634 263 G HA2 -0.432 3.538 3.960 0.017 0.000 0.309 263 G HA3 -0.432 3.538 3.960 0.017 0.000 0.309 263 G C 1.116 176.101 174.900 0.141 0.000 1.265 263 G CA 1.204 46.423 45.100 0.198 0.000 0.998 263 G HN 0.602 nan 8.290 nan 0.000 0.551 264 E N 0.362 120.614 120.200 0.086 0.000 2.516 264 E HA 0.112 4.472 4.350 0.017 0.000 0.199 264 E C 1.796 178.421 176.600 0.042 0.000 1.069 264 E CA 1.383 57.818 56.400 0.058 0.000 0.876 264 E CB -0.125 29.592 29.700 0.029 0.000 0.843 264 E HN 1.258 nan 8.360 nan 0.000 0.530 265 V N -1.179 118.751 119.914 0.027 0.000 3.039 265 V HA 0.306 4.435 4.120 0.017 0.000 0.369 265 V C 0.167 176.376 176.094 0.192 0.000 1.344 265 V CA -0.808 61.510 62.300 0.030 0.000 1.270 265 V CB 0.062 31.801 31.823 -0.139 0.000 1.284 265 V HN 0.012 nan 8.190 nan 0.000 0.518 266 S N 0.457 116.290 115.700 0.221 0.000 2.614 266 S HA 0.555 5.035 4.470 0.017 0.000 0.265 266 S C -0.175 174.632 174.600 0.345 0.000 1.303 266 S CA -0.153 58.217 58.200 0.283 0.000 1.000 266 S CB 0.437 63.766 63.200 0.215 0.000 0.935 266 S HN 0.484 nan 8.310 nan 0.000 0.551 267 Y N 1.551 121.919 120.300 0.113 0.000 2.385 267 Y HA 0.214 4.774 4.550 0.017 0.000 0.346 267 Y C -1.930 174.040 175.900 0.117 0.000 1.270 267 Y CA -2.029 56.131 58.100 0.100 0.000 1.472 267 Y CB -0.824 37.679 38.460 0.071 0.000 1.354 267 Y HN 0.389 nan 8.280 nan 0.000 0.611 268 P HA 0.112 nan 4.420 nan 0.000 0.264 268 P C 0.631 178.067 177.300 0.227 0.000 1.193 268 P CA 1.766 64.957 63.100 0.153 0.000 0.763 268 P CB 0.423 32.163 31.700 0.068 0.000 0.810 269 G N 1.570 110.473 108.800 0.172 0.000 2.267 269 G HA2 -0.324 3.646 3.960 0.017 0.000 0.257 269 G HA3 -0.324 3.646 3.960 0.017 0.000 0.257 269 G C 1.035 176.163 174.900 0.379 0.000 0.998 269 G CA 0.381 45.605 45.100 0.205 0.000 0.620 269 G HN 0.404 nan 8.290 nan 0.000 0.529 270 V N 0.696 120.813 119.914 0.339 0.000 2.323 270 V HA -0.049 4.081 4.120 0.017 0.000 0.244 270 V C 2.435 178.638 176.094 0.183 0.000 1.041 270 V CA 2.738 65.171 62.300 0.222 0.000 1.025 270 V CB -0.299 31.587 31.823 0.106 0.000 0.656 270 V HN 0.600 nan 8.190 nan 0.000 0.451 271 E N 0.492 120.796 120.200 0.173 0.000 2.058 271 E HA -0.338 4.022 4.350 0.017 0.000 0.194 271 E C 2.214 178.905 176.600 0.152 0.000 0.997 271 E CA 1.886 58.374 56.400 0.147 0.000 0.801 271 E CB -0.066 29.714 29.700 0.134 0.000 0.746 271 E HN 0.433 nan 8.360 nan 0.000 0.450 272 K N 0.021 120.530 120.400 0.182 0.000 2.097 272 K HA -0.106 4.224 4.320 0.017 0.000 0.206 272 K C 1.981 178.760 176.600 0.299 0.000 1.049 272 K CA 2.088 58.509 56.287 0.223 0.000 0.933 272 K CB -0.541 32.097 32.500 0.230 0.000 0.717 272 K HN 0.071 nan 8.250 nan 0.000 0.442 273 T N 1.078 115.846 114.554 0.356 0.000 2.708 273 T HA -0.109 4.251 4.350 0.017 0.000 0.266 273 T C 1.660 176.429 174.700 0.115 0.000 1.037 273 T CA 1.520 63.835 62.100 0.358 0.000 1.146 273 T CB -0.110 69.007 68.868 0.415 0.000 0.865 273 T HN 0.121 nan 8.240 nan 0.000 0.435 274 M N 1.169 120.832 119.600 0.104 0.000 2.117 274 M HA -0.020 4.470 4.480 0.017 0.000 0.262 274 M C 2.260 178.578 176.300 0.030 0.000 1.065 274 M CA 1.500 56.833 55.300 0.056 0.000 1.114 274 M CB -1.072 31.570 32.600 0.069 0.000 1.361 274 M HN 0.208 nan 8.290 nan 0.000 0.408 275 K N 0.480 120.907 120.400 0.045 0.000 2.097 275 K HA -0.159 4.171 4.320 0.017 0.000 0.206 275 K C 1.583 178.162 176.600 -0.036 0.000 1.049 275 K CA 1.304 57.605 56.287 0.023 0.000 0.933 275 K CB 0.119 32.650 32.500 0.053 0.000 0.717 275 K HN 0.167 nan 8.250 nan 0.000 0.442 276 E N 0.423 120.555 120.200 -0.113 0.000 2.478 276 E HA 0.083 4.443 4.350 0.017 0.000 0.194 276 E C 0.197 176.623 176.600 -0.289 0.000 1.045 276 E CA 0.405 56.639 56.400 -0.277 0.000 0.868 276 E CB 0.179 29.485 29.700 -0.657 0.000 0.885 276 E HN 0.411 nan 8.360 nan 0.000 0.505 277 A N 1.695 124.406 122.820 -0.182 0.000 2.520 277 A HA -0.040 4.290 4.320 0.017 0.000 0.235 277 A C 0.786 178.323 177.584 -0.077 0.000 1.065 277 A CA 0.148 52.115 52.037 -0.117 0.000 0.764 277 A CB 0.311 19.290 19.000 -0.035 0.000 1.002 277 A HN -0.053 nan 8.150 nan 0.000 0.502 278 D N 0.297 120.659 120.400 -0.063 0.000 2.305 278 D HA 0.284 4.934 4.640 0.017 0.000 0.206 278 D C 0.497 176.793 176.300 -0.008 0.000 0.974 278 D CA 1.620 55.587 54.000 -0.054 0.000 0.871 278 D CB 0.240 40.992 40.800 -0.079 0.000 0.947 278 D HN 0.699 nan 8.370 nan 0.000 0.516 279 A N 0.506 123.356 122.820 0.049 0.000 2.488 279 A HA 0.508 4.838 4.320 0.017 0.000 0.295 279 A C -1.122 176.555 177.584 0.154 0.000 1.045 279 A CA -0.553 51.588 52.037 0.173 0.000 0.703 279 A CB 1.865 21.005 19.000 0.234 0.000 1.271 279 A HN -0.098 nan 8.150 nan 0.000 0.400 280 V N 3.459 123.475 119.914 0.170 0.000 2.384 280 V HA 0.390 4.520 4.120 0.017 0.000 0.287 280 V C -0.304 175.880 176.094 0.150 0.000 1.020 280 V CA -0.203 62.177 62.300 0.133 0.000 0.850 280 V CB 1.378 33.264 31.823 0.106 0.000 0.987 280 V HN 0.716 nan 8.190 nan 0.000 0.436 281 I N 4.714 125.379 120.570 0.159 0.000 2.291 281 I HA 0.520 4.700 4.170 0.017 0.000 0.290 281 I C 0.636 176.833 176.117 0.134 0.000 1.050 281 I CA -0.197 61.199 61.300 0.159 0.000 1.245 281 I CB 1.189 39.324 38.000 0.226 0.000 1.405 281 I HN 0.660 nan 8.210 nan 0.000 0.478 282 A N 8.276 131.165 122.820 0.116 0.000 2.276 282 A HA 0.663 4.992 4.320 0.017 0.000 0.300 282 A C -0.293 177.327 177.584 0.060 0.000 1.235 282 A CA -0.453 51.649 52.037 0.108 0.000 0.867 282 A CB 0.291 19.407 19.000 0.193 0.000 1.137 282 A HN 0.734 nan 8.150 nan 0.000 0.527 283 L N 2.740 123.990 121.223 0.044 0.000 2.264 283 L HA 0.490 4.840 4.340 0.017 0.000 0.287 283 L C 1.027 177.893 176.870 -0.006 0.000 1.039 283 L CA -0.193 54.668 54.840 0.035 0.000 0.829 283 L CB 0.954 43.059 42.059 0.077 0.000 1.211 283 L HN 1.048 nan 8.230 nan 0.000 0.427 284 A N 3.870 126.670 122.820 -0.033 0.000 2.312 284 A HA -0.132 4.198 4.320 0.017 0.000 0.286 284 A C -2.258 175.253 177.584 -0.122 0.000 1.425 284 A CA -0.311 51.687 52.037 -0.064 0.000 0.748 284 A CB -1.704 17.271 19.000 -0.043 0.000 1.126 284 A HN 0.487 nan 8.150 nan 0.000 0.368 285 P HA 0.494 nan 4.420 nan 0.000 0.279 285 P C -0.401 176.606 177.300 -0.488 0.000 1.252 285 P CA -0.270 62.551 63.100 -0.465 0.000 0.811 285 P CB 1.588 32.797 31.700 -0.819 0.000 1.035 286 V N 3.165 122.774 119.914 -0.508 0.000 2.350 286 V HA 0.278 4.408 4.120 0.017 0.000 0.285 286 V C -0.422 175.458 176.094 -0.357 0.000 1.014 286 V CA -0.300 61.800 62.300 -0.333 0.000 0.831 286 V CB 0.274 31.994 31.823 -0.172 0.000 1.000 286 V HN 0.313 nan 8.190 nan 0.000 0.433 287 F N 5.596 125.574 119.950 0.047 0.000 2.313 287 F HA 0.526 5.062 4.527 0.016 0.000 0.369 287 F C 0.550 176.425 175.800 0.125 0.000 1.109 287 F CA -0.771 57.281 58.000 0.086 0.000 1.132 287 F CB 0.701 39.782 39.000 0.135 0.000 1.291 287 F HN 0.692 nan 8.300 nan 0.000 0.496 288 N N 0.166 118.961 118.700 0.159 0.000 2.966 288 N HA 0.241 4.990 4.740 0.017 0.000 0.314 288 N C 0.433 175.643 175.510 -0.500 0.000 1.397 288 N CA -0.783 52.265 53.050 -0.005 0.000 0.776 288 N CB 0.351 38.840 38.487 0.004 0.000 1.576 288 N HN 0.241 nan 8.380 nan 0.000 0.592 289 D N -1.342 118.616 120.400 -0.737 0.000 2.219 289 D HA -0.184 4.466 4.640 0.017 0.000 0.205 289 D C 0.877 176.990 176.300 -0.313 0.000 0.970 289 D CA 1.415 54.735 54.000 -1.133 0.000 0.851 289 D CB -0.360 40.041 40.800 -0.664 0.000 0.943 289 D HN 0.447 nan 8.370 nan 0.000 0.488 290 Y N 1.509 121.718 120.300 -0.151 0.000 2.269 290 Y HA 0.007 4.569 4.550 0.019 0.000 0.294 290 Y C 2.893 179.049 175.900 0.426 0.000 1.120 290 Y CA 0.552 58.801 58.100 0.248 0.000 1.159 290 Y CB -0.683 38.024 38.460 0.412 0.000 1.024 290 Y HN 0.131 nan 8.280 nan 0.000 0.532 291 S N -1.045 114.842 115.700 0.312 0.000 2.453 291 S HA -0.095 4.385 4.470 0.017 0.000 0.231 291 S C 1.648 176.435 174.600 0.312 0.000 1.005 291 S CA 1.178 59.498 58.200 0.200 0.000 0.949 291 S CB -1.006 62.170 63.200 -0.040 0.000 0.774 291 S HN 0.467 nan 8.310 nan 0.000 0.510 292 T N -1.601 113.082 114.554 0.215 0.000 3.144 292 T HA 0.207 4.567 4.350 0.017 0.000 0.249 292 T C 0.390 175.186 174.700 0.160 0.000 1.089 292 T CA 0.398 62.615 62.100 0.195 0.000 0.989 292 T CB -0.972 67.981 68.868 0.141 0.000 0.992 292 T HN 0.316 nan 8.240 nan 0.000 0.540 293 T N 1.844 116.537 114.554 0.232 0.000 3.580 293 T HA -0.061 4.299 4.350 0.017 0.000 0.402 293 T C 1.181 175.815 174.700 -0.109 0.000 0.765 293 T CA 0.847 62.996 62.100 0.082 0.000 2.064 293 T CB -2.173 66.775 68.868 0.132 0.000 1.724 293 T HN 1.703 nan 8.240 nan 0.000 0.719 294 G N 0.758 109.412 108.800 -0.244 0.000 2.246 294 G HA2 -0.286 3.684 3.960 0.017 0.000 0.273 294 G HA3 -0.286 3.684 3.960 0.017 0.000 0.273 294 G C 0.443 175.294 174.900 -0.082 0.000 1.055 294 G CA 0.640 45.579 45.100 -0.267 0.000 0.851 294 G HN 1.344 nan 8.290 nan 0.000 0.500 295 W N -2.853 118.487 121.300 0.066 0.000 4.141 295 W HA -0.315 4.353 4.660 0.014 0.000 0.336 295 W C 1.826 178.367 176.519 0.036 0.000 1.258 295 W CA 1.345 58.721 57.345 0.053 0.000 0.747 295 W CB -2.300 27.179 29.460 0.031 0.000 2.338 295 W HN 0.994 nan 8.180 nan 0.000 1.410 296 T N -4.242 110.423 114.554 0.185 0.000 3.037 296 T HA 0.070 4.430 4.350 0.017 0.000 0.251 296 T C 0.349 175.124 174.700 0.124 0.000 1.079 296 T CA 0.986 63.165 62.100 0.131 0.000 1.067 296 T CB 0.366 69.280 68.868 0.077 0.000 0.948 296 T HN 0.089 nan 8.240 nan 0.000 0.496 297 D N 0.638 121.127 120.400 0.148 0.000 2.408 297 D HA 0.442 5.092 4.640 0.017 0.000 0.261 297 D C -1.091 175.285 176.300 0.128 0.000 1.190 297 D CA -0.655 53.428 54.000 0.137 0.000 0.910 297 D CB 0.075 40.976 40.800 0.168 0.000 1.097 297 D HN 0.385 nan 8.370 nan 0.000 0.522 298 I N 3.652 124.262 120.570 0.068 0.000 2.465 298 I HA 0.381 4.561 4.170 0.017 0.000 0.291 298 I C -1.799 174.256 176.117 -0.103 0.000 1.014 298 I CA -2.119 59.158 61.300 -0.038 0.000 1.093 298 I CB 2.014 40.020 38.000 0.010 0.000 1.267 298 I HN 0.226 nan 8.210 nan 0.000 0.431 299 P HA 0.008 nan 4.420 nan 0.000 0.268 299 P C -0.648 176.589 177.300 -0.105 0.000 1.204 299 P CA -0.157 62.851 63.100 -0.155 0.000 0.768 299 P CB 0.523 32.089 31.700 -0.224 0.000 0.842 300 D N 4.081 124.459 120.400 -0.037 0.000 2.426 300 D HA -0.007 4.643 4.640 0.017 0.000 0.261 300 D C -1.340 174.955 176.300 -0.009 0.000 1.245 300 D CA -1.543 52.449 54.000 -0.014 0.000 0.917 300 D CB 0.607 41.414 40.800 0.012 0.000 1.123 300 D HN 0.139 nan 8.370 nan 0.000 0.508 301 P HA -0.136 nan 4.420 nan 0.000 0.218 301 P C 0.746 178.058 177.300 0.020 0.000 1.148 301 P CA 1.256 64.346 63.100 -0.017 0.000 0.822 301 P CB 0.292 31.978 31.700 -0.025 0.000 0.784 302 K N -0.595 119.835 120.400 0.050 0.000 2.432 302 K HA -0.001 4.329 4.320 0.017 0.000 0.196 302 K C 1.534 178.264 176.600 0.217 0.000 1.038 302 K CA 0.929 57.280 56.287 0.107 0.000 0.986 302 K CB -0.136 32.411 32.500 0.079 0.000 0.782 302 K HN 0.159 nan 8.250 nan 0.000 0.485 303 K N -0.154 120.356 120.400 0.182 0.000 2.358 303 K HA 0.157 4.487 4.320 0.017 0.000 0.200 303 K C -0.500 176.265 176.600 0.274 0.000 1.030 303 K CA -0.289 56.163 56.287 0.275 0.000 1.097 303 K CB 0.480 33.063 32.500 0.140 0.000 0.862 303 K HN -0.053 nan 8.250 nan 0.000 0.534 304 L N 1.691 122.981 121.223 0.112 0.000 2.276 304 L HA 0.224 4.574 4.340 0.017 0.000 0.286 304 L C -0.759 176.040 176.870 -0.119 0.000 1.061 304 L CA -0.441 54.415 54.840 0.027 0.000 0.807 304 L CB 1.388 43.449 42.059 0.003 0.000 1.177 304 L HN -0.243 nan 8.230 nan 0.000 0.429 305 V N 6.704 126.580 119.914 -0.064 0.000 2.333 305 V HA 0.289 4.419 4.120 0.017 0.000 0.274 305 V C -0.290 175.788 176.094 -0.027 0.000 1.028 305 V CA -0.532 61.706 62.300 -0.104 0.000 0.851 305 V CB 1.178 32.990 31.823 -0.019 0.000 1.000 305 V HN 0.584 nan 8.190 nan 0.000 0.456 306 L N 5.912 127.103 121.223 -0.052 0.000 2.287 306 L HA 0.727 5.077 4.340 0.017 0.000 0.280 306 L C 0.522 177.347 176.870 -0.075 0.000 1.055 306 L CA -0.182 54.651 54.840 -0.011 0.000 0.863 306 L CB 0.800 42.870 42.059 0.017 0.000 1.245 306 L HN 0.654 nan 8.230 nan 0.000 0.432 307 A N 5.114 127.884 122.820 -0.083 0.000 2.582 307 A HA 0.535 4.865 4.320 0.017 0.000 0.336 307 A C 0.206 177.726 177.584 -0.107 0.000 1.445 307 A CA -0.634 51.294 52.037 -0.182 0.000 0.997 307 A CB -0.225 18.662 19.000 -0.188 0.000 1.148 307 A HN 0.658 nan 8.150 nan 0.000 0.514 308 E N 2.154 122.292 120.200 -0.102 0.000 2.385 308 E HA 0.145 4.505 4.350 0.017 0.000 0.254 308 E C -1.534 175.018 176.600 -0.081 0.000 1.228 308 E CA -1.734 54.622 56.400 -0.074 0.000 0.956 308 E CB 0.050 29.716 29.700 -0.057 0.000 1.116 308 E HN 0.242 nan 8.360 nan 0.000 0.507 309 P HA -0.085 nan 4.420 nan 0.000 0.216 309 P C 0.534 177.766 177.300 -0.114 0.000 1.150 309 P CA 1.682 64.725 63.100 -0.095 0.000 0.837 309 P CB 0.264 31.897 31.700 -0.111 0.000 0.786 310 R N -1.505 118.935 120.500 -0.100 0.000 2.616 310 R HA 0.294 4.644 4.340 0.017 0.000 0.427 310 R C -0.194 176.107 176.300 0.003 0.000 1.030 310 R CA 0.070 56.126 56.100 -0.072 0.000 1.133 310 R CB 0.643 30.863 30.300 -0.135 0.000 1.444 310 R HN 0.182 nan 8.270 nan 0.000 0.578 311 S N -1.559 114.121 115.700 -0.033 0.000 2.567 311 S HA 0.544 5.024 4.470 0.017 0.000 0.270 311 S C -0.938 173.604 174.600 -0.096 0.000 1.152 311 S CA -0.785 57.400 58.200 -0.024 0.000 0.835 311 S CB 2.304 65.498 63.200 -0.009 0.000 1.115 311 S HN -0.127 nan 8.310 nan 0.000 0.459 312 V N 1.421 121.289 119.914 -0.078 0.000 2.588 312 V HA 0.647 4.777 4.120 0.017 0.000 0.304 312 V C -0.821 175.279 176.094 0.011 0.000 1.042 312 V CA -0.672 61.534 62.300 -0.155 0.000 0.877 312 V CB 1.816 33.396 31.823 -0.406 0.000 0.996 312 V HN 0.857 nan 8.190 nan 0.000 0.425 313 V N 5.156 125.046 119.914 -0.039 0.000 2.357 313 V HA 0.679 4.809 4.120 0.017 0.000 0.284 313 V C -0.431 175.628 176.094 -0.060 0.000 1.018 313 V CA -0.455 61.829 62.300 -0.027 0.000 0.841 313 V CB 1.681 33.471 31.823 -0.055 0.000 0.991 313 V HN 0.635 nan 8.190 nan 0.000 0.437 314 V N 5.212 125.120 119.914 -0.009 0.000 2.891 314 V HA 0.559 4.689 4.120 0.017 0.000 0.304 314 V C 0.193 176.240 176.094 -0.078 0.000 1.171 314 V CA -0.395 61.837 62.300 -0.113 0.000 0.943 314 V CB 1.967 33.771 31.823 -0.031 0.000 1.037 314 V HN 0.945 nan 8.190 nan 0.000 0.427 315 N N 4.069 122.605 118.700 -0.274 0.000 2.725 315 N HA -0.154 4.596 4.740 0.017 0.000 0.249 315 N C 0.875 176.392 175.510 0.013 0.000 1.103 315 N CA 2.028 55.061 53.050 -0.029 0.000 0.707 315 N CB -1.151 37.428 38.487 0.153 0.000 1.043 315 N HN 2.262 nan 8.380 nan 0.000 0.553 316 G N -1.784 106.986 108.800 -0.051 0.000 2.159 316 G HA2 -0.281 3.689 3.960 0.017 0.000 0.256 316 G HA3 -0.281 3.689 3.960 0.017 0.000 0.256 316 G C 0.095 174.949 174.900 -0.076 0.000 0.977 316 G CA 0.446 45.522 45.100 -0.040 0.000 0.652 316 G HN 0.541 nan 8.290 nan 0.000 0.531 317 I N -0.186 120.320 120.570 -0.106 0.000 2.545 317 I HA 0.504 4.684 4.170 0.017 0.000 0.292 317 I C 0.322 176.217 176.117 -0.371 0.000 1.040 317 I CA -1.095 60.046 61.300 -0.264 0.000 1.068 317 I CB 2.061 39.861 38.000 -0.333 0.000 1.251 317 I HN 0.099 nan 8.210 nan 0.000 0.424 318 R N 5.148 125.386 120.500 -0.437 0.000 2.294 318 R HA 0.523 4.873 4.340 0.017 0.000 0.319 318 R C -1.736 174.249 176.300 -0.525 0.000 0.984 318 R CA -0.347 55.551 56.100 -0.335 0.000 0.861 318 R CB 0.752 30.944 30.300 -0.180 0.000 1.104 318 R HN 0.418 nan 8.270 nan 0.000 0.451 319 F N 6.938 126.851 119.950 -0.061 0.000 2.359 319 F HA 0.363 4.900 4.527 0.016 0.000 0.370 319 F C -1.780 173.991 175.800 -0.049 0.000 1.077 319 F CA -2.292 55.677 58.000 -0.052 0.000 1.136 319 F CB 1.257 40.219 39.000 -0.064 0.000 1.387 319 F HN 0.400 nan 8.300 nan 0.000 0.468 320 P HA 0.069 nan 4.420 nan 0.000 0.273 320 P C 0.108 177.465 177.300 0.095 0.000 1.250 320 P CA 0.043 63.182 63.100 0.066 0.000 0.793 320 P CB 0.896 32.616 31.700 0.032 0.000 1.011 321 S N -3.009 112.749 115.700 0.097 0.000 3.698 321 S HA -0.091 4.389 4.470 0.017 0.000 0.338 321 S C 0.027 174.687 174.600 0.100 0.000 1.089 321 S CA 0.551 58.819 58.200 0.112 0.000 0.991 321 S CB -2.222 61.015 63.200 0.062 0.000 0.909 321 S HN 0.422 nan 8.310 nan 0.000 0.485 322 V N 2.361 122.359 119.914 0.139 0.000 2.349 322 V HA 0.299 4.429 4.120 0.017 0.000 0.284 322 V C 0.365 176.575 176.094 0.194 0.000 1.014 322 V CA -0.619 61.736 62.300 0.093 0.000 0.826 322 V CB 1.043 32.870 31.823 0.007 0.000 1.009 322 V HN 0.540 nan 8.190 nan 0.000 0.431 323 H N 3.982 123.050 119.070 -0.004 0.000 2.610 323 H HA 0.136 4.702 4.556 0.017 0.000 0.336 323 H C 0.810 176.149 175.328 0.019 0.000 1.087 323 H CA -0.808 55.238 56.048 -0.003 0.000 1.405 323 H CB 2.116 31.879 29.762 0.002 0.000 1.460 323 H HN 0.519 nan 8.280 nan 0.000 0.538 324 L N 3.906 125.189 121.223 0.101 0.000 2.079 324 L HA -0.186 4.164 4.340 0.017 0.000 0.210 324 L C 2.347 179.290 176.870 0.123 0.000 1.081 324 L CA 1.736 56.632 54.840 0.092 0.000 0.752 324 L CB -0.555 41.520 42.059 0.027 0.000 0.896 324 L HN 0.584 nan 8.230 nan 0.000 0.433 325 K N -0.693 119.762 120.400 0.091 0.000 2.057 325 K HA -0.196 4.134 4.320 0.017 0.000 0.207 325 K C 1.599 178.239 176.600 0.067 0.000 1.049 325 K CA 1.826 58.153 56.287 0.068 0.000 0.931 325 K CB -0.177 32.353 32.500 0.050 0.000 0.714 325 K HN 0.418 nan 8.250 nan 0.000 0.440 326 D N -0.303 120.150 120.400 0.087 0.000 2.123 326 D HA -0.166 4.484 4.640 0.017 0.000 0.200 326 D C 1.788 178.119 176.300 0.051 0.000 0.976 326 D CA 0.914 54.946 54.000 0.054 0.000 0.831 326 D CB -0.466 40.358 40.800 0.040 0.000 0.974 326 D HN 0.283 nan 8.370 nan 0.000 0.469 327 Y N 1.757 122.028 120.300 -0.048 0.000 2.097 327 Y HA -0.175 4.386 4.550 0.018 0.000 0.282 327 Y C 2.202 178.028 175.900 -0.123 0.000 1.152 327 Y CA 1.394 59.437 58.100 -0.095 0.000 1.136 327 Y CB -0.509 37.887 38.460 -0.106 0.000 0.975 327 Y HN -0.121 nan 8.280 nan 0.000 0.498 328 L N -0.822 120.319 121.223 -0.137 0.000 2.046 328 L HA -0.223 4.127 4.340 0.017 0.000 0.208 328 L C 2.365 179.165 176.870 -0.117 0.000 1.077 328 L CA 1.806 56.503 54.840 -0.238 0.000 0.747 328 L CB -0.923 41.121 42.059 -0.025 0.000 0.896 328 L HN 0.219 nan 8.230 nan 0.000 0.432 329 T N -0.918 113.608 114.554 -0.047 0.000 2.708 329 T HA -0.230 4.129 4.350 0.017 0.000 0.266 329 T C 2.037 176.713 174.700 -0.041 0.000 1.037 329 T CA 1.499 63.589 62.100 -0.016 0.000 1.146 329 T CB -0.159 68.707 68.868 -0.003 0.000 0.865 329 T HN 0.211 nan 8.240 nan 0.000 0.435 330 R N 0.328 120.779 120.500 -0.081 0.000 2.090 330 R HA 0.070 4.420 4.340 0.017 0.000 0.228 330 R C 2.284 178.512 176.300 -0.119 0.000 1.110 330 R CA 0.791 56.840 56.100 -0.086 0.000 0.973 330 R CB -0.517 29.734 30.300 -0.081 0.000 0.869 330 R HN 0.248 nan 8.270 nan 0.000 0.440 331 L N 0.470 121.547 121.223 -0.243 0.000 2.083 331 L HA 0.023 4.373 4.340 0.017 0.000 0.209 331 L C 2.115 178.986 176.870 0.002 0.000 1.083 331 L CA 2.029 56.719 54.840 -0.250 0.000 0.752 331 L CB -0.684 40.976 42.059 -0.665 0.000 0.899 331 L HN 0.262 nan 8.230 nan 0.000 0.433 332 A N -0.990 121.876 122.820 0.076 0.000 1.908 332 A HA -0.285 4.045 4.320 0.017 0.000 0.218 332 A C 2.185 179.808 177.584 0.065 0.000 1.181 332 A CA 1.994 54.125 52.037 0.157 0.000 0.627 332 A CB -0.584 18.495 19.000 0.131 0.000 0.818 332 A HN 0.670 nan 8.150 nan 0.000 0.445 333 Q N -0.922 118.892 119.800 0.023 0.000 2.297 333 Q HA -0.048 4.302 4.340 0.017 0.000 0.204 333 Q C 1.427 177.432 176.000 0.008 0.000 0.962 333 Q CA 1.123 56.932 55.803 0.009 0.000 0.879 333 Q CB 0.046 28.781 28.738 -0.005 0.000 0.947 333 Q HN 0.512 nan 8.270 nan 0.000 0.462 334 K N -0.340 120.064 120.400 0.007 0.000 2.367 334 K HA 0.169 4.499 4.320 0.017 0.000 0.195 334 K C 0.348 176.964 176.600 0.026 0.000 1.060 334 K CA 0.016 56.308 56.287 0.007 0.000 1.022 334 K CB 0.811 33.304 32.500 -0.012 0.000 0.894 334 K HN 0.003 nan 8.250 nan 0.000 0.540 335 V N 2.989 122.936 119.914 0.054 0.000 2.775 335 V HA 0.049 4.179 4.120 0.017 0.000 0.299 335 V C 0.259 176.380 176.094 0.045 0.000 1.062 335 V CA -0.153 62.194 62.300 0.078 0.000 1.063 335 V CB 1.312 33.239 31.823 0.174 0.000 0.994 335 V HN 0.418 nan 8.190 nan 0.000 0.483 336 S N 4.913 120.636 115.700 0.039 0.000 2.672 336 S HA 0.518 4.998 4.470 0.017 0.000 0.276 336 S C -0.357 174.247 174.600 0.007 0.000 1.207 336 S CA -0.761 57.451 58.200 0.020 0.000 1.002 336 S CB 1.234 64.447 63.200 0.020 0.000 0.998 336 S HN 0.714 nan 8.310 nan 0.000 0.542 337 K N 1.111 121.511 120.400 -0.001 0.000 2.378 337 K HA 0.212 4.542 4.320 0.017 0.000 0.288 337 K C -0.889 175.709 176.600 -0.004 0.000 1.057 337 K CA 0.458 56.738 56.287 -0.012 0.000 0.971 337 K CB -0.109 32.386 32.500 -0.007 0.000 0.975 337 K HN 0.623 nan 8.250 nan 0.000 0.475 338 K N 3.590 123.984 120.400 -0.011 0.000 2.579 338 K HA 0.100 4.430 4.320 0.017 0.000 0.225 338 K C 0.003 176.605 176.600 0.004 0.000 0.992 338 K CA -0.247 56.041 56.287 0.003 0.000 1.018 338 K CB 1.176 33.683 32.500 0.012 0.000 1.249 338 K HN 0.766 nan 8.250 nan 0.000 0.489 339 T N -2.292 112.272 114.554 0.016 0.000 3.107 339 T HA 0.016 4.375 4.350 0.017 0.000 0.249 339 T C 1.834 176.567 174.700 0.054 0.000 1.096 339 T CA 0.477 62.594 62.100 0.028 0.000 1.012 339 T CB 0.250 69.136 68.868 0.031 0.000 0.977 339 T HN 0.490 nan 8.240 nan 0.000 0.527 340 G N 2.529 111.361 108.800 0.053 0.000 2.505 340 G HA2 -0.315 3.655 3.960 0.017 0.000 0.220 340 G HA3 -0.315 3.655 3.960 0.017 0.000 0.220 340 G C 1.914 176.887 174.900 0.121 0.000 1.145 340 G CA 1.552 46.698 45.100 0.077 0.000 0.761 340 G HN 0.732 nan 8.290 nan 0.000 0.571 341 S N 0.260 116.016 115.700 0.093 0.000 2.383 341 S HA 0.007 4.487 4.470 0.017 0.000 0.227 341 S C 2.254 176.981 174.600 0.212 0.000 1.026 341 S CA 1.224 59.501 58.200 0.129 0.000 0.981 341 S CB -0.335 62.902 63.200 0.061 0.000 0.818 341 S HN 0.205 nan 8.310 nan 0.000 0.472 342 L N 2.508 123.819 121.223 0.147 0.000 2.056 342 L HA -0.016 4.334 4.340 0.017 0.000 0.207 342 L C 1.708 178.709 176.870 0.219 0.000 1.078 342 L CA 1.882 56.827 54.840 0.175 0.000 0.749 342 L CB -0.808 41.311 42.059 0.100 0.000 0.901 342 L HN 0.126 nan 8.230 nan 0.000 0.433 343 D N -0.787 119.712 120.400 0.165 0.000 2.104 343 D HA -0.277 4.373 4.640 0.017 0.000 0.194 343 D C 2.045 178.435 176.300 0.150 0.000 0.994 343 D CA 1.661 55.741 54.000 0.134 0.000 0.830 343 D CB -0.440 40.424 40.800 0.107 0.000 0.959 343 D HN 0.382 nan 8.370 nan 0.000 0.452 344 F N 0.904 120.901 119.950 0.078 0.000 2.069 344 F HA -0.253 4.284 4.527 0.017 0.000 0.298 344 F C 2.203 178.060 175.800 0.095 0.000 1.113 344 F CA 1.260 59.303 58.000 0.072 0.000 1.214 344 F CB -0.488 38.556 39.000 0.074 0.000 0.978 344 F HN -0.101 nan 8.300 nan 0.000 0.474 345 F N 1.439 121.465 119.950 0.127 0.000 2.065 345 F HA -0.237 4.300 4.527 0.017 0.000 0.298 345 F C 2.292 178.046 175.800 -0.078 0.000 1.112 345 F CA 2.265 60.279 58.000 0.023 0.000 1.212 345 F CB -0.717 38.327 39.000 0.073 0.000 0.975 345 F HN -0.116 nan 8.300 nan 0.000 0.476 346 K N 0.091 120.450 120.400 -0.067 0.000 2.103 346 K HA -0.178 4.152 4.320 0.017 0.000 0.207 346 K C 2.329 178.780 176.600 -0.248 0.000 1.048 346 K CA 1.614 57.792 56.287 -0.181 0.000 0.930 346 K CB -0.482 32.025 32.500 0.012 0.000 0.716 346 K HN 0.450 nan 8.250 nan 0.000 0.444 347 S N 1.079 116.638 115.700 -0.237 0.000 2.442 347 S HA -0.085 4.395 4.470 0.017 0.000 0.236 347 S C 1.889 176.295 174.600 -0.323 0.000 1.007 347 S CA 0.775 58.824 58.200 -0.251 0.000 0.965 347 S CB -0.428 62.626 63.200 -0.244 0.000 0.773 347 S HN 0.212 nan 8.310 nan 0.000 0.504 348 L N 0.736 121.700 121.223 -0.432 0.000 2.217 348 L HA 0.030 4.380 4.340 0.017 0.000 0.211 348 L C 0.479 177.180 176.870 -0.281 0.000 1.107 348 L CA 0.434 55.048 54.840 -0.377 0.000 0.783 348 L CB -0.970 40.845 42.059 -0.408 0.000 0.919 348 L HN 0.271 nan 8.230 nan 0.000 0.442 349 N N -0.317 118.204 118.700 -0.299 0.000 2.725 349 N HA -0.218 4.532 4.740 0.017 0.000 0.251 349 N C 0.756 176.149 175.510 -0.195 0.000 1.031 349 N CA 0.822 53.742 53.050 -0.217 0.000 0.720 349 N CB -0.812 37.588 38.487 -0.145 0.000 0.930 349 N HN 0.461 nan 8.380 nan 0.000 0.543 350 A N -0.332 122.334 122.820 -0.257 0.000 2.123 350 A HA 0.470 4.800 4.320 0.017 0.000 0.214 350 A C 1.439 178.961 177.584 -0.104 0.000 1.152 350 A CA 1.501 53.440 52.037 -0.165 0.000 0.728 350 A CB -0.051 18.850 19.000 -0.165 0.000 0.814 350 A HN 1.401 nan 8.150 nan 0.000 0.464 351 G N -0.501 108.230 108.800 -0.115 0.000 2.795 351 G HA2 -0.116 3.854 3.960 0.017 0.000 0.664 351 G HA3 -0.116 3.854 3.960 0.017 0.000 0.664 351 G C -0.579 174.320 174.900 -0.001 0.000 1.381 351 G CA -0.249 44.820 45.100 -0.051 0.000 0.853 351 G HN 0.428 nan 8.290 nan 0.000 0.545 352 E N -0.757 119.453 120.200 0.017 0.000 2.345 352 E HA 0.376 4.736 4.350 0.017 0.000 0.259 352 E C 0.685 177.269 176.600 -0.026 0.000 1.117 352 E CA -0.905 55.516 56.400 0.036 0.000 0.913 352 E CB 1.385 31.108 29.700 0.039 0.000 1.057 352 E HN 0.674 nan 8.360 nan 0.000 0.432 353 L N 2.436 123.600 121.223 -0.099 0.000 2.628 353 L HA -0.094 4.255 4.340 0.017 0.000 0.274 353 L C 0.534 177.330 176.870 -0.123 0.000 1.209 353 L CA 0.658 55.367 54.840 -0.218 0.000 0.930 353 L CB 0.044 41.785 42.059 -0.529 0.000 1.183 353 L HN 0.303 nan 8.230 nan 0.000 0.492 354 K N 6.615 126.960 120.400 -0.092 0.000 2.378 354 K HA 0.145 4.475 4.320 0.017 0.000 0.288 354 K C -0.895 175.672 176.600 -0.056 0.000 1.057 354 K CA 0.091 56.344 56.287 -0.057 0.000 0.971 354 K CB 0.231 32.705 32.500 -0.043 0.000 0.975 354 K HN 0.682 nan 8.250 nan 0.000 0.475 355 K N 2.331 122.707 120.400 -0.040 0.000 2.259 355 K HA 0.420 4.750 4.320 0.017 0.000 0.249 355 K C -0.597 175.991 176.600 -0.019 0.000 0.942 355 K CA -0.966 55.303 56.287 -0.030 0.000 0.816 355 K CB 1.913 34.398 32.500 -0.025 0.000 1.155 355 K HN 0.688 nan 8.250 nan 0.000 0.428 356 A N 1.476 124.287 122.820 -0.015 0.000 2.407 356 A HA 0.491 4.821 4.320 0.017 0.000 0.248 356 A C 0.083 177.663 177.584 -0.007 0.000 1.082 356 A CA -0.235 51.795 52.037 -0.011 0.000 0.785 356 A CB 0.268 19.263 19.000 -0.009 0.000 1.020 356 A HN 0.799 nan 8.150 nan 0.000 0.489 357 A N 2.956 125.772 122.820 -0.005 0.000 2.346 357 A HA 0.579 4.909 4.320 0.017 0.000 0.252 357 A C -2.143 175.440 177.584 -0.001 0.000 1.089 357 A CA -1.185 50.850 52.037 -0.002 0.000 0.797 357 A CB -0.801 18.198 19.000 -0.002 0.000 1.047 357 A HN 0.680 nan 8.150 nan 0.000 0.494 358 P HA 0.243 nan 4.420 nan 0.000 0.262 358 P C -0.178 177.124 177.300 0.004 0.000 1.182 358 P CA 0.566 63.668 63.100 0.004 0.000 0.761 358 P CB 0.347 32.051 31.700 0.006 0.000 0.795 359 A N 2.799 125.623 122.820 0.006 0.000 2.332 359 A HA 0.194 4.524 4.320 0.017 0.000 0.258 359 A C 0.370 177.958 177.584 0.008 0.000 1.087 359 A CA -0.383 51.658 52.037 0.007 0.000 0.802 359 A CB -0.030 18.976 19.000 0.009 0.000 1.042 359 A HN 0.539 nan 8.150 nan 0.000 0.489 360 D N 1.514 121.918 120.400 0.007 0.000 2.472 360 D HA 0.073 4.723 4.640 0.017 0.000 0.248 360 D C -1.300 175.006 176.300 0.010 0.000 1.174 360 D CA -1.363 52.641 54.000 0.007 0.000 0.883 360 D CB 0.814 41.617 40.800 0.005 0.000 1.149 360 D HN 0.170 nan 8.370 nan 0.000 0.488 361 P HA -0.105 nan 4.420 nan 0.000 0.223 361 P C 0.828 178.136 177.300 0.013 0.000 1.151 361 P CA 0.764 63.872 63.100 0.014 0.000 0.787 361 P CB 0.076 31.785 31.700 0.015 0.000 0.788 362 S N -1.784 113.921 115.700 0.009 0.000 2.548 362 S HA 0.375 4.855 4.470 0.017 0.000 0.215 362 S C 1.139 175.741 174.600 0.004 0.000 0.976 362 S CA -0.263 57.940 58.200 0.005 0.000 0.908 362 S CB -0.516 62.685 63.200 0.002 0.000 0.781 362 S HN 0.143 nan 8.310 nan 0.000 0.519 363 A N 2.789 125.613 122.820 0.006 0.000 2.366 363 A HA 0.583 4.913 4.320 0.017 0.000 0.249 363 A C -2.557 175.033 177.584 0.010 0.000 1.084 363 A CA -1.523 50.517 52.037 0.006 0.000 0.794 363 A CB -0.552 18.452 19.000 0.007 0.000 1.034 363 A HN 0.239 nan 8.150 nan 0.000 0.491 364 P HA 0.117 nan 4.420 nan 0.000 0.264 364 P C -0.289 177.028 177.300 0.028 0.000 1.193 364 P CA -0.138 62.971 63.100 0.015 0.000 0.763 364 P CB 0.216 31.923 31.700 0.012 0.000 0.810 365 L N 5.729 126.978 121.223 0.043 0.000 2.525 365 L HA 0.155 4.505 4.340 0.017 0.000 0.278 365 L C -0.131 176.768 176.870 0.048 0.000 1.218 365 L CA 0.362 55.234 54.840 0.053 0.000 0.878 365 L CB 0.093 42.202 42.059 0.083 0.000 1.127 365 L HN 0.228 nan 8.230 nan 0.000 0.492 366 V N 2.089 122.023 119.914 0.035 0.000 3.046 366 V HA 0.531 4.660 4.120 0.017 0.000 0.316 366 V C 0.814 176.921 176.094 0.021 0.000 1.104 366 V CA -0.494 61.822 62.300 0.027 0.000 1.006 366 V CB 1.494 33.328 31.823 0.017 0.000 1.058 366 V HN 0.812 nan 8.190 nan 0.000 0.440 367 N N 2.106 120.817 118.700 0.017 0.000 2.061 367 N HA -0.177 4.573 4.740 0.017 0.000 0.193 367 N C 1.685 177.196 175.510 0.002 0.000 1.030 367 N CA 2.634 55.691 53.050 0.011 0.000 0.856 367 N CB -0.288 38.206 38.487 0.012 0.000 1.023 367 N HN 1.013 nan 8.380 nan 0.000 0.424 368 A N -0.165 122.656 122.820 0.001 0.000 1.978 368 A HA -0.161 4.168 4.320 0.017 0.000 0.220 368 A C 2.139 179.717 177.584 -0.010 0.000 1.170 368 A CA 1.921 53.955 52.037 -0.004 0.000 0.636 368 A CB -0.748 18.250 19.000 -0.004 0.000 0.810 368 A HN 0.538 nan 8.150 nan 0.000 0.448 369 E N 0.210 120.407 120.200 -0.005 0.000 2.158 369 E HA -0.059 4.301 4.350 0.017 0.000 0.191 369 E C 1.656 178.243 176.600 -0.020 0.000 0.982 369 E CA 1.010 57.406 56.400 -0.006 0.000 0.823 369 E CB -0.383 29.322 29.700 0.008 0.000 0.766 369 E HN 0.638 nan 8.360 nan 0.000 0.468 370 I N 0.586 121.142 120.570 -0.024 0.000 2.142 370 I HA -0.288 3.892 4.170 0.017 0.000 0.240 370 I C 2.421 178.459 176.117 -0.132 0.000 1.078 370 I CA 1.234 62.495 61.300 -0.066 0.000 1.343 370 I CB -0.511 37.459 38.000 -0.049 0.000 1.046 370 I HN 0.211 nan 8.210 nan 0.000 0.405 371 A N 0.656 123.423 122.820 -0.088 0.000 1.908 371 A HA -0.265 4.065 4.320 0.017 0.000 0.218 371 A C 2.454 179.990 177.584 -0.080 0.000 1.181 371 A CA 1.880 53.865 52.037 -0.086 0.000 0.627 371 A CB -0.723 18.259 19.000 -0.030 0.000 0.818 371 A HN 0.367 nan 8.150 nan 0.000 0.445 372 R N -0.439 120.029 120.500 -0.053 0.000 2.080 372 R HA -0.201 4.149 4.340 0.017 0.000 0.236 372 R C 2.367 178.637 176.300 -0.051 0.000 1.137 372 R CA 2.015 58.092 56.100 -0.039 0.000 0.943 372 R CB -0.357 29.931 30.300 -0.021 0.000 0.846 372 R HN 0.707 nan 8.270 nan 0.000 0.431 373 Q N -0.328 119.433 119.800 -0.065 0.000 2.119 373 Q HA -0.104 4.246 4.340 0.017 0.000 0.201 373 Q C 2.177 178.110 176.000 -0.111 0.000 0.972 373 Q CA 1.507 57.276 55.803 -0.057 0.000 0.847 373 Q CB 0.123 28.847 28.738 -0.023 0.000 0.903 373 Q HN 0.242 nan 8.270 nan 0.000 0.433 374 V N 1.185 120.948 119.914 -0.251 0.000 2.358 374 V HA -0.258 3.872 4.120 0.017 0.000 0.246 374 V C 2.169 178.182 176.094 -0.135 0.000 1.047 374 V CA 2.013 64.117 62.300 -0.327 0.000 1.035 374 V CB -0.536 30.966 31.823 -0.536 0.000 0.658 374 V HN 0.406 nan 8.190 nan 0.000 0.452 375 E N 0.445 120.587 120.200 -0.096 0.000 2.118 375 E HA -0.232 4.128 4.350 0.017 0.000 0.195 375 E C 2.164 178.754 176.600 -0.017 0.000 0.992 375 E CA 1.317 57.693 56.400 -0.040 0.000 0.804 375 E CB -0.229 29.459 29.700 -0.021 0.000 0.741 375 E HN 0.576 nan 8.360 nan 0.000 0.458 376 A N 0.610 123.420 122.820 -0.017 0.000 2.070 376 A HA -0.093 4.237 4.320 0.017 0.000 0.220 376 A C 2.006 179.598 177.584 0.014 0.000 1.159 376 A CA 0.740 52.779 52.037 0.003 0.000 0.656 376 A CB -0.352 18.651 19.000 0.006 0.000 0.800 376 A HN 0.315 nan 8.150 nan 0.000 0.453 377 L N -0.318 120.915 121.223 0.017 0.000 2.554 377 L HA 0.132 4.482 4.340 0.017 0.000 0.226 377 L C 0.101 176.991 176.870 0.033 0.000 1.137 377 L CA -0.256 54.608 54.840 0.040 0.000 0.863 377 L CB -0.269 41.834 42.059 0.075 0.000 0.985 377 L HN 0.285 nan 8.230 nan 0.000 0.451 378 L N 1.079 122.312 121.223 0.018 0.000 2.477 378 L HA 0.085 4.435 4.340 0.017 0.000 0.272 378 L C 0.706 177.586 176.870 0.017 0.000 1.157 378 L CA 0.158 55.007 54.840 0.015 0.000 0.889 378 L CB 0.267 42.330 42.059 0.006 0.000 1.158 378 L HN 0.207 nan 8.230 nan 0.000 0.473 379 T N -0.072 114.493 114.554 0.018 0.000 2.883 379 T HA 0.445 4.805 4.350 0.017 0.000 0.284 379 T C -2.220 172.486 174.700 0.010 0.000 1.041 379 T CA -1.884 60.225 62.100 0.015 0.000 1.007 379 T CB 1.909 70.789 68.868 0.019 0.000 1.220 379 T HN 0.167 nan 8.240 nan 0.000 0.552 380 P HA 0.070 nan 4.420 nan 0.000 0.225 380 P C 0.742 178.047 177.300 0.007 0.000 1.148 380 P CA 0.805 63.906 63.100 0.001 0.000 0.779 380 P CB -0.036 31.662 31.700 -0.004 0.000 0.780 381 N N -1.607 117.102 118.700 0.015 0.000 2.235 381 N HA 0.034 4.784 4.740 0.017 0.000 0.209 381 N C -0.468 175.065 175.510 0.037 0.000 1.122 381 N CA 0.155 53.219 53.050 0.023 0.000 0.845 381 N CB -0.086 38.413 38.487 0.021 0.000 1.004 381 N HN -0.109 nan 8.380 nan 0.000 0.499 382 T N -0.474 114.099 114.554 0.032 0.000 2.907 382 T HA 0.436 4.796 4.350 0.017 0.000 0.284 382 T C -0.368 174.349 174.700 0.029 0.000 1.004 382 T CA -0.234 61.887 62.100 0.036 0.000 1.063 382 T CB 1.644 70.527 68.868 0.026 0.000 0.992 382 T HN -0.083 nan 8.240 nan 0.000 0.483 383 T N 2.002 116.569 114.554 0.021 0.000 2.848 383 T HA 0.511 4.871 4.350 0.017 0.000 0.285 383 T C -0.585 174.050 174.700 -0.108 0.000 0.995 383 T CA -0.526 61.538 62.100 -0.061 0.000 0.970 383 T CB 1.306 70.095 68.868 -0.132 0.000 0.976 383 T HN 0.329 nan 8.240 nan 0.000 0.441 384 V N 4.857 124.690 119.914 -0.134 0.000 2.370 384 V HA 0.422 4.551 4.120 0.017 0.000 0.283 384 V C -0.248 175.743 176.094 -0.172 0.000 1.023 384 V CA -0.917 61.313 62.300 -0.117 0.000 0.857 384 V CB 1.230 32.993 31.823 -0.099 0.000 0.985 384 V HN 0.725 nan 8.190 nan 0.000 0.443 385 I N 4.600 125.087 120.570 -0.138 0.000 2.297 385 I HA 0.515 4.695 4.170 0.017 0.000 0.291 385 I C 0.547 176.678 176.117 0.023 0.000 1.033 385 I CA -0.184 61.052 61.300 -0.105 0.000 1.253 385 I CB 1.099 38.974 38.000 -0.209 0.000 1.396 385 I HN 0.668 nan 8.210 nan 0.000 0.476 386 A N 5.803 128.697 122.820 0.124 0.000 2.267 386 A HA 0.507 4.837 4.320 0.017 0.000 0.315 386 A C 0.062 177.954 177.584 0.514 0.000 1.297 386 A CA -0.578 51.592 52.037 0.221 0.000 0.865 386 A CB 0.604 19.640 19.000 0.060 0.000 1.165 386 A HN 0.653 nan 8.150 nan 0.000 0.513 387 E N 1.906 122.335 120.200 0.381 0.000 2.383 387 E HA 0.304 4.664 4.350 0.017 0.000 0.264 387 E C 0.117 176.787 176.600 0.117 0.000 1.050 387 E CA 0.189 56.806 56.400 0.361 0.000 0.896 387 E CB 0.470 30.289 29.700 0.197 0.000 0.982 387 E HN 0.555 nan 8.360 nan 0.000 0.424 388 T N 3.001 117.503 114.554 -0.087 0.000 2.866 388 T HA 0.440 4.800 4.350 0.017 0.000 0.293 388 T C 0.282 174.595 174.700 -0.646 0.000 1.005 388 T CA 0.968 62.522 62.100 -0.911 0.000 1.162 388 T CB -0.213 68.321 68.868 -0.557 0.000 0.968 388 T HN 0.719 nan 8.240 nan 0.000 0.530 389 G N 3.086 111.397 108.800 -0.815 0.000 2.320 389 G HA2 -0.010 3.960 3.960 0.017 0.000 0.274 389 G HA3 -0.010 3.960 3.960 0.017 0.000 0.274 389 G C 0.155 175.008 174.900 -0.078 0.000 1.324 389 G CA -0.138 44.781 45.100 -0.302 0.000 0.957 389 G HN 0.495 nan 8.290 nan 0.000 0.481 390 D N -0.122 120.316 120.400 0.064 0.000 2.310 390 D HA 0.044 4.694 4.640 0.017 0.000 0.212 390 D C 2.431 178.871 176.300 0.233 0.000 0.965 390 D CA 1.727 55.855 54.000 0.214 0.000 0.879 390 D CB 0.004 40.873 40.800 0.115 0.000 0.921 390 D HN 0.249 nan 8.370 nan 0.000 0.510 391 S N -0.371 115.415 115.700 0.144 0.000 2.419 391 S HA -0.146 4.334 4.470 0.017 0.000 0.235 391 S C 1.395 176.180 174.600 0.307 0.000 1.019 391 S CA 0.425 58.731 58.200 0.176 0.000 0.982 391 S CB -0.239 63.043 63.200 0.136 0.000 0.789 391 S HN 0.456 nan 8.310 nan 0.000 0.490 392 W N 1.314 122.660 121.300 0.077 0.000 2.317 392 W HA -0.063 4.606 4.660 0.015 0.000 0.318 392 W C 1.806 178.263 176.519 -0.103 0.000 1.227 392 W CA 0.477 57.790 57.345 -0.053 0.000 1.269 392 W CB -1.378 27.781 29.460 -0.501 0.000 1.155 392 W HN 0.340 nan 8.180 nan 0.000 0.484 393 F N 0.243 120.387 119.950 0.324 0.000 2.187 393 F HA -0.148 4.388 4.527 0.017 0.000 0.295 393 F C 2.234 178.136 175.800 0.170 0.000 1.091 393 F CA 1.238 59.359 58.000 0.203 0.000 1.308 393 F CB -1.237 37.798 39.000 0.058 0.000 1.030 393 F HN -0.179 nan 8.300 nan 0.000 0.487 394 N N 0.653 119.530 118.700 0.296 0.000 2.069 394 N HA -0.162 4.588 4.740 0.017 0.000 0.191 394 N C 2.067 177.666 175.510 0.148 0.000 1.031 394 N CA 1.519 54.673 53.050 0.173 0.000 0.852 394 N CB -0.763 37.789 38.487 0.109 0.000 1.018 394 N HN 0.274 nan 8.380 nan 0.000 0.423 395 A N 0.800 123.717 122.820 0.161 0.000 1.933 395 A HA -0.185 4.145 4.320 0.017 0.000 0.218 395 A C 2.209 179.885 177.584 0.153 0.000 1.175 395 A CA 1.546 53.646 52.037 0.104 0.000 0.628 395 A CB -0.655 18.366 19.000 0.036 0.000 0.814 395 A HN 0.250 nan 8.150 nan 0.000 0.444 396 Q N 0.053 120.007 119.800 0.256 0.000 2.181 396 Q HA -0.120 4.230 4.340 0.017 0.000 0.205 396 Q C 1.964 178.165 176.000 0.336 0.000 0.980 396 Q CA 1.764 57.733 55.803 0.276 0.000 0.862 396 Q CB -0.294 28.621 28.738 0.296 0.000 0.905 396 Q HN 0.680 nan 8.270 nan 0.000 0.429 397 R N -1.073 119.598 120.500 0.285 0.000 2.276 397 R HA 0.128 4.478 4.340 0.017 0.000 0.203 397 R C 0.122 176.533 176.300 0.185 0.000 1.017 397 R CA 0.088 56.326 56.100 0.230 0.000 1.010 397 R CB 0.017 30.388 30.300 0.117 0.000 0.900 397 R HN 0.289 nan 8.270 nan 0.000 0.469 398 M N 1.308 121.006 119.600 0.162 0.000 2.185 398 M HA 0.112 4.602 4.480 0.017 0.000 0.357 398 M C 0.033 176.418 176.300 0.141 0.000 1.260 398 M CA -0.385 54.978 55.300 0.106 0.000 1.124 398 M CB 1.158 33.788 32.600 0.049 0.000 1.600 398 M HN -0.334 nan 8.290 nan 0.000 0.467 399 K N 4.032 124.505 120.400 0.122 0.000 2.312 399 K HA 0.375 4.705 4.320 0.017 0.000 0.287 399 K C -1.389 175.256 176.600 0.074 0.000 1.062 399 K CA 0.093 56.460 56.287 0.133 0.000 0.934 399 K CB 0.258 32.833 32.500 0.126 0.000 1.027 399 K HN 0.613 nan 8.250 nan 0.000 0.478 400 L N 7.890 129.146 121.223 0.056 0.000 2.264 400 L HA 0.430 4.780 4.340 0.017 0.000 0.289 400 L C -1.874 174.995 176.870 -0.002 0.000 1.044 400 L CA -2.313 52.533 54.840 0.010 0.000 0.807 400 L CB 1.255 43.300 42.059 -0.022 0.000 1.192 400 L HN 0.617 nan 8.230 nan 0.000 0.425 401 P HA 0.016 nan 4.420 nan 0.000 0.271 401 P C -0.587 176.697 177.300 -0.027 0.000 1.218 401 P CA -0.446 62.650 63.100 -0.006 0.000 0.780 401 P CB 0.514 32.215 31.700 0.001 0.000 0.901 402 N N 1.050 119.727 118.700 -0.037 0.000 2.301 402 N HA 0.150 4.900 4.740 0.017 0.000 0.267 402 N C 1.535 177.020 175.510 -0.043 0.000 1.304 402 N CA 2.273 55.289 53.050 -0.057 0.000 0.851 402 N CB -0.411 38.042 38.487 -0.057 0.000 1.070 402 N HN 0.739 nan 8.380 nan 0.000 0.483 403 G N 1.292 110.064 108.800 -0.047 0.000 2.279 403 G HA2 -0.193 3.777 3.960 0.017 0.000 0.223 403 G HA3 -0.193 3.777 3.960 0.017 0.000 0.223 403 G C 0.229 175.122 174.900 -0.011 0.000 1.015 403 G CA 0.100 45.183 45.100 -0.028 0.000 0.621 403 G HN 0.940 nan 8.290 nan 0.000 0.506 404 A N 1.137 123.949 122.820 -0.014 0.000 2.462 404 A HA 0.680 5.010 4.320 0.017 0.000 0.243 404 A C 0.625 178.203 177.584 -0.010 0.000 1.076 404 A CA 0.403 52.435 52.037 -0.008 0.000 0.773 404 A CB 0.324 19.317 19.000 -0.012 0.000 1.010 404 A HN 0.434 nan 8.150 nan 0.000 0.493 405 R N 0.863 121.359 120.500 -0.006 0.000 2.778 405 R HA 0.658 5.008 4.340 0.017 0.000 0.277 405 R C -1.376 174.877 176.300 -0.078 0.000 0.977 405 R CA -0.766 55.329 56.100 -0.008 0.000 0.950 405 R CB 1.637 31.965 30.300 0.046 0.000 1.165 405 R HN 0.424 nan 8.270 nan 0.000 0.474 406 V N 2.155 121.999 119.914 -0.118 0.000 2.540 406 V HA 0.311 4.441 4.120 0.017 0.000 0.302 406 V C -0.363 175.588 176.094 -0.238 0.000 1.035 406 V CA -0.805 61.344 62.300 -0.252 0.000 0.873 406 V CB 2.230 33.818 31.823 -0.391 0.000 0.992 406 V HN 0.526 nan 8.190 nan 0.000 0.428 407 E N 3.416 123.482 120.200 -0.224 0.000 2.145 407 E HA 0.493 4.853 4.350 0.017 0.000 0.270 407 E C -1.599 175.026 176.600 0.042 0.000 0.906 407 E CA -0.408 55.977 56.400 -0.025 0.000 0.761 407 E CB 2.096 31.831 29.700 0.058 0.000 1.116 407 E HN 0.519 nan 8.360 nan 0.000 0.408 408 Y N 0.477 120.784 120.300 0.013 0.000 2.485 408 Y HA 0.220 4.780 4.550 0.016 0.000 0.345 408 Y C 0.639 176.303 175.900 -0.394 0.000 0.998 408 Y CA -0.922 57.081 58.100 -0.161 0.000 1.059 408 Y CB 1.762 40.011 38.460 -0.351 0.000 1.234 408 Y HN 0.401 nan 8.280 nan 0.000 0.461 409 E N 3.737 123.668 120.200 -0.447 0.000 3.312 409 E HA 0.198 4.558 4.350 0.017 0.000 0.215 409 E C 0.099 176.594 176.600 -0.175 0.000 1.160 409 E CA 0.060 56.090 56.400 -0.616 0.000 1.267 409 E CB 0.167 28.923 29.700 -1.574 0.000 1.361 409 E HN 0.847 nan 8.360 nan 0.000 0.433 410 M N 0.569 120.018 119.600 -0.251 0.000 2.506 410 M HA -0.082 4.408 4.480 0.017 0.000 0.260 410 M C 1.942 178.193 176.300 -0.081 0.000 1.104 410 M CA 0.885 55.983 55.300 -0.337 0.000 1.112 410 M CB 0.276 32.342 32.600 -0.890 0.000 1.401 410 M HN 0.200 nan 8.290 nan 0.000 0.473 411 Q N 0.115 119.897 119.800 -0.030 0.000 2.061 411 Q HA -0.125 4.225 4.340 0.017 0.000 0.195 411 Q C 1.828 177.949 176.000 0.200 0.000 0.967 411 Q CA 1.634 57.474 55.803 0.061 0.000 0.829 411 Q CB -0.388 28.390 28.738 0.067 0.000 0.900 411 Q HN 0.618 nan 8.270 nan 0.000 0.450 412 W N 0.514 121.811 121.300 -0.004 0.000 2.408 412 W HA 0.043 4.709 4.660 0.009 0.000 0.311 412 W C 0.596 177.171 176.519 0.093 0.000 1.190 412 W CA 1.544 58.922 57.345 0.056 0.000 1.321 412 W CB -0.105 29.408 29.460 0.088 0.000 1.143 412 W HN 0.413 nan 8.180 nan 0.000 0.501 413 G N 1.118 110.062 108.800 0.240 0.000 2.272 413 G HA2 -0.327 3.643 3.960 0.017 0.000 0.280 413 G HA3 -0.327 3.643 3.960 0.017 0.000 0.280 413 G C -0.172 174.775 174.900 0.079 0.000 1.067 413 G CA 0.376 45.598 45.100 0.204 0.000 0.902 413 G HN 0.573 nan 8.290 nan 0.000 0.500 414 H N 0.901 119.996 119.070 0.042 0.000 2.846 414 H HA 0.381 4.946 4.556 0.015 0.000 0.278 414 H C 1.395 176.760 175.328 0.061 0.000 1.117 414 H CA -0.277 55.808 56.048 0.062 0.000 1.406 414 H CB -0.050 29.918 29.762 0.343 0.000 1.445 414 H HN 0.637 nan 8.280 nan 0.000 0.469 415 I N 1.400 121.987 120.570 0.029 0.000 2.710 415 I HA 0.216 4.396 4.170 0.017 0.000 0.286 415 I C 1.204 177.461 176.117 0.234 0.000 1.181 415 I CA 0.871 62.209 61.300 0.064 0.000 1.430 415 I CB 0.545 38.487 38.000 -0.096 0.000 1.367 415 I HN 0.741 nan 8.210 nan 0.000 0.577 416 G N 4.759 113.684 108.800 0.207 0.000 2.234 416 G HA2 -0.336 3.634 3.960 0.017 0.000 0.235 416 G HA3 -0.336 3.634 3.960 0.017 0.000 0.235 416 G C 0.405 175.356 174.900 0.086 0.000 0.997 416 G CA 0.446 45.655 45.100 0.182 0.000 0.623 416 G HN 1.105 nan 8.290 nan 0.000 0.514 417 W N 2.778 123.939 121.300 -0.232 0.000 2.305 417 W HA -0.185 4.485 4.660 0.016 0.000 0.308 417 W C 2.564 178.922 176.519 -0.268 0.000 1.226 417 W CA 3.627 60.554 57.345 -0.695 0.000 1.253 417 W CB -0.622 28.417 29.460 -0.702 0.000 1.146 417 W HN 0.743 nan 8.180 nan 0.000 0.507 418 S N 0.038 115.561 115.700 -0.295 0.000 2.400 418 S HA -0.226 4.254 4.470 0.017 0.000 0.232 418 S C 1.680 176.029 174.600 -0.418 0.000 1.025 418 S CA 1.773 59.571 58.200 -0.670 0.000 0.993 418 S CB -1.075 62.055 63.200 -0.117 0.000 0.808 418 S HN 0.220 nan 8.310 nan 0.000 0.478 419 V N 3.544 123.351 119.914 -0.178 0.000 2.244 419 V HA -0.041 4.089 4.120 0.017 0.000 0.244 419 V C -0.113 175.943 176.094 -0.064 0.000 1.042 419 V CA 1.856 64.120 62.300 -0.060 0.000 1.006 419 V CB -1.690 30.127 31.823 -0.010 0.000 0.641 419 V HN 0.425 nan 8.190 nan 0.000 0.446 420 P HA -0.109 nan 4.420 nan 0.000 0.217 420 P C 1.610 178.876 177.300 -0.057 0.000 1.151 420 P CA 2.092 65.204 63.100 0.020 0.000 0.828 420 P CB -0.086 31.663 31.700 0.082 0.000 0.788 421 A N 0.707 123.325 122.820 -0.337 0.000 1.902 421 A HA -0.065 4.265 4.320 0.017 0.000 0.217 421 A C 2.491 179.930 177.584 -0.242 0.000 1.181 421 A CA 2.201 53.980 52.037 -0.429 0.000 0.623 421 A CB -1.562 16.715 19.000 -1.206 0.000 0.818 421 A HN 0.217 nan 8.150 nan 0.000 0.443 422 A N -0.994 121.674 122.820 -0.253 0.000 1.902 422 A HA -0.043 4.287 4.320 0.017 0.000 0.217 422 A C 2.029 179.662 177.584 0.081 0.000 1.181 422 A CA 1.671 53.662 52.037 -0.076 0.000 0.623 422 A CB -0.736 18.220 19.000 -0.073 0.000 0.818 422 A HN 0.748 nan 8.150 nan 0.000 0.443 423 F N 1.294 121.221 119.950 -0.037 0.000 2.069 423 F HA -0.057 4.480 4.527 0.016 0.000 0.298 423 F C 2.278 178.119 175.800 0.069 0.000 1.113 423 F CA 1.679 59.688 58.000 0.015 0.000 1.214 423 F CB -0.924 38.072 39.000 -0.007 0.000 0.978 423 F HN 0.172 nan 8.300 nan 0.000 0.474 424 G N -1.349 107.300 108.800 -0.251 0.000 2.418 424 G HA2 -0.348 3.622 3.960 0.017 0.000 0.217 424 G HA3 -0.348 3.622 3.960 0.017 0.000 0.217 424 G C 1.643 176.552 174.900 0.015 0.000 1.158 424 G CA 0.929 45.876 45.100 -0.255 0.000 0.771 424 G HN 0.521 nan 8.290 nan 0.000 0.545 425 Y N 1.863 122.111 120.300 -0.087 0.000 2.145 425 Y HA -0.017 4.542 4.550 0.016 0.000 0.286 425 Y C 2.949 178.794 175.900 -0.092 0.000 1.145 425 Y CA 1.608 59.662 58.100 -0.076 0.000 1.148 425 Y CB -0.251 38.170 38.460 -0.065 0.000 0.981 425 Y HN 0.243 nan 8.280 nan 0.000 0.507 426 A N -1.039 121.847 122.820 0.110 0.000 2.015 426 A HA -0.112 4.218 4.320 0.017 0.000 0.219 426 A C 2.273 179.800 177.584 -0.096 0.000 1.163 426 A CA 1.654 53.714 52.037 0.038 0.000 0.646 426 A CB -1.168 17.884 19.000 0.087 0.000 0.806 426 A HN 0.344 nan 8.150 nan 0.000 0.448 427 V N -0.280 119.516 119.914 -0.197 0.000 2.358 427 V HA -0.159 3.971 4.120 0.017 0.000 0.246 427 V C 2.752 178.685 176.094 -0.268 0.000 1.047 427 V CA 1.960 64.084 62.300 -0.293 0.000 1.035 427 V CB -1.216 30.341 31.823 -0.445 0.000 0.658 427 V HN 0.598 nan 8.190 nan 0.000 0.452 428 G N -0.744 107.913 108.800 -0.239 0.000 2.421 428 G HA2 0.121 4.091 3.960 0.017 0.000 0.217 428 G HA3 0.121 4.091 3.960 0.017 0.000 0.217 428 G C 0.798 175.470 174.900 -0.379 0.000 1.143 428 G CA 0.772 45.595 45.100 -0.463 0.000 0.784 428 G HN 0.680 nan 8.290 nan 0.000 0.541 429 A N 0.532 123.131 122.820 -0.369 0.000 3.297 429 A HA 0.624 4.954 4.320 0.017 0.000 0.304 429 A C -1.265 176.251 177.584 -0.113 0.000 0.963 429 A CA -0.774 51.097 52.037 -0.276 0.000 0.935 429 A CB 1.033 19.763 19.000 -0.449 0.000 1.093 429 A HN 0.118 nan 8.150 nan 0.000 0.480 430 P HA -0.159 nan 4.420 nan 0.000 0.223 430 P C 1.113 178.414 177.300 0.002 0.000 1.151 430 P CA 1.083 64.172 63.100 -0.018 0.000 0.787 430 P CB 0.286 31.980 31.700 -0.010 0.000 0.788 431 E N 1.002 121.197 120.200 -0.009 0.000 2.268 431 E HA -0.119 4.241 4.350 0.017 0.000 0.195 431 E C 0.660 177.270 176.600 0.016 0.000 0.995 431 E CA 0.546 56.947 56.400 0.002 0.000 0.836 431 E CB -0.444 29.251 29.700 -0.009 0.000 0.763 431 E HN 0.293 nan 8.360 nan 0.000 0.491 432 R N 0.988 121.506 120.500 0.029 0.000 2.560 432 R HA 0.291 4.641 4.340 0.017 0.000 0.270 432 R C 0.410 176.750 176.300 0.066 0.000 1.074 432 R CA -0.666 55.469 56.100 0.058 0.000 1.140 432 R CB 0.783 31.148 30.300 0.107 0.000 1.073 432 R HN -0.012 nan 8.270 nan 0.000 0.527 433 R N 2.317 122.855 120.500 0.062 0.000 2.357 433 R HA -0.003 4.347 4.340 0.017 0.000 0.330 433 R C -0.849 175.495 176.300 0.074 0.000 1.102 433 R CA 0.038 56.175 56.100 0.062 0.000 0.974 433 R CB -0.011 30.322 30.300 0.054 0.000 1.002 433 R HN 0.447 nan 8.270 nan 0.000 0.463 434 N N 5.825 124.573 118.700 0.080 0.000 2.439 434 N HA 0.235 4.985 4.740 0.017 0.000 0.249 434 N C -0.638 174.908 175.510 0.060 0.000 1.003 434 N CA -0.187 52.909 53.050 0.077 0.000 0.942 434 N CB 1.364 39.921 38.487 0.117 0.000 1.115 434 N HN 0.498 nan 8.380 nan 0.000 0.505 435 I N 2.393 122.993 120.570 0.050 0.000 2.378 435 I HA 0.264 4.444 4.170 0.017 0.000 0.291 435 I C -0.435 175.723 176.117 0.068 0.000 0.992 435 I CA -0.999 60.361 61.300 0.100 0.000 1.154 435 I CB 1.748 39.843 38.000 0.158 0.000 1.315 435 I HN 0.164 nan 8.210 nan 0.000 0.448 436 L N 7.867 129.146 121.223 0.094 0.000 2.305 436 L HA 0.554 4.904 4.340 0.017 0.000 0.284 436 L C -0.872 176.086 176.870 0.147 0.000 1.013 436 L CA -0.133 54.748 54.840 0.069 0.000 0.819 436 L CB 1.239 43.322 42.059 0.041 0.000 1.227 436 L HN 0.549 nan 8.230 nan 0.000 0.417 437 M N 6.203 125.878 119.600 0.125 0.000 2.066 437 M HA 0.484 4.974 4.480 0.017 0.000 0.340 437 M C -1.275 175.089 176.300 0.105 0.000 1.053 437 M CA -0.548 54.836 55.300 0.140 0.000 0.983 437 M CB 1.683 34.342 32.600 0.097 0.000 1.520 437 M HN 0.509 nan 8.290 nan 0.000 0.428 438 V N 3.693 123.653 119.914 0.076 0.000 2.686 438 V HA 0.790 4.920 4.120 0.017 0.000 0.306 438 V C -0.032 176.058 176.094 -0.008 0.000 1.065 438 V CA -0.316 62.023 62.300 0.065 0.000 0.894 438 V CB 2.072 33.968 31.823 0.121 0.000 1.004 438 V HN 0.911 nan 8.190 nan 0.000 0.424 439 G N 3.834 112.634 108.800 0.000 0.000 2.606 439 G HA2 0.275 4.244 3.960 0.017 0.000 0.252 439 G HA3 0.275 4.244 3.960 0.017 0.000 0.252 439 G C 0.693 175.536 174.900 -0.095 0.000 1.206 439 G CA 0.425 45.494 45.100 -0.051 0.000 0.861 439 G HN 0.944 nan 8.290 nan 0.000 0.561 440 D N 0.522 120.800 120.400 -0.203 0.000 2.123 440 D HA -0.126 4.524 4.640 0.017 0.000 0.196 440 D C 2.240 178.501 176.300 -0.066 0.000 0.992 440 D CA 1.525 55.333 54.000 -0.321 0.000 0.833 440 D CB -1.041 39.552 40.800 -0.344 0.000 0.954 440 D HN 0.479 nan 8.370 nan 0.000 0.455 441 G N 0.333 109.169 108.800 0.061 0.000 2.433 441 G HA2 -0.267 3.703 3.960 0.017 0.000 0.216 441 G HA3 -0.267 3.703 3.960 0.017 0.000 0.216 441 G C 1.892 176.907 174.900 0.192 0.000 1.186 441 G CA 1.400 46.656 45.100 0.259 0.000 0.779 441 G HN 0.373 nan 8.290 nan 0.000 0.543 442 S N 0.395 116.163 115.700 0.114 0.000 2.368 442 S HA -0.112 4.368 4.470 0.017 0.000 0.225 442 S C 1.917 176.601 174.600 0.140 0.000 1.030 442 S CA 1.130 59.388 58.200 0.096 0.000 0.999 442 S CB -0.421 62.827 63.200 0.080 0.000 0.844 442 S HN 0.362 nan 8.310 nan 0.000 0.459 443 F N 2.542 122.480 119.950 -0.019 0.000 2.120 443 F HA -0.192 4.345 4.527 0.017 0.000 0.300 443 F C 2.364 178.196 175.800 0.054 0.000 1.095 443 F CA 1.574 59.577 58.000 0.005 0.000 1.249 443 F CB -0.479 38.476 39.000 -0.075 0.000 0.995 443 F HN 0.217 nan 8.300 nan 0.000 0.480 444 Q N -0.360 119.445 119.800 0.008 0.000 2.364 444 Q HA -0.167 4.183 4.340 0.017 0.000 0.209 444 Q C 2.033 178.100 176.000 0.111 0.000 0.977 444 Q CA 1.064 56.822 55.803 -0.075 0.000 0.885 444 Q CB -0.223 28.367 28.738 -0.247 0.000 0.941 444 Q HN 0.417 nan 8.270 nan 0.000 0.464 445 L N -0.344 120.940 121.223 0.103 0.000 2.156 445 L HA -0.086 4.264 4.340 0.017 0.000 0.208 445 L C 1.944 178.897 176.870 0.139 0.000 1.095 445 L CA 1.705 56.636 54.840 0.153 0.000 0.770 445 L CB 0.029 42.205 42.059 0.195 0.000 0.914 445 L HN 0.261 nan 8.230 nan 0.000 0.439 446 T N -6.000 108.585 114.554 0.052 0.000 3.328 446 T HA 0.356 4.715 4.350 0.017 0.000 0.305 446 T C 1.439 176.061 174.700 -0.129 0.000 0.939 446 T CA 0.221 62.331 62.100 0.016 0.000 0.950 446 T CB 0.063 68.962 68.868 0.052 0.000 1.182 446 T HN 0.038 nan 8.240 nan 0.000 0.545 447 A N 2.757 125.418 122.820 -0.266 0.000 1.986 447 A HA -0.211 4.119 4.320 0.017 0.000 0.220 447 A C 2.490 179.999 177.584 -0.125 0.000 1.171 447 A CA 1.877 53.594 52.037 -0.532 0.000 0.640 447 A CB -0.635 18.105 19.000 -0.433 0.000 0.811 447 A HN 0.715 nan 8.150 nan 0.000 0.451 448 Q N -0.434 119.343 119.800 -0.038 0.000 2.234 448 Q HA -0.229 4.121 4.340 0.017 0.000 0.206 448 Q C 1.281 177.044 176.000 -0.395 0.000 0.980 448 Q CA 1.853 57.548 55.803 -0.179 0.000 0.869 448 Q CB -0.496 28.195 28.738 -0.079 0.000 0.912 448 Q HN 0.596 nan 8.270 nan 0.000 0.436 449 E N 0.833 120.871 120.200 -0.270 0.000 2.409 449 E HA -0.030 4.330 4.350 0.017 0.000 0.198 449 E C 1.913 178.289 176.600 -0.375 0.000 1.024 449 E CA 0.419 56.613 56.400 -0.343 0.000 0.861 449 E CB -0.081 29.487 29.700 -0.220 0.000 0.788 449 E HN 0.240 nan 8.360 nan 0.000 0.521 450 V N 0.431 120.202 119.914 -0.238 0.000 2.469 450 V HA -0.319 3.811 4.120 0.017 0.000 0.251 450 V C 2.241 178.157 176.094 -0.297 0.000 1.064 450 V CA 1.735 63.975 62.300 -0.101 0.000 1.066 450 V CB -0.874 31.108 31.823 0.264 0.000 0.667 450 V HN 0.384 nan 8.190 nan 0.000 0.461 451 A N -0.638 121.714 122.820 -0.779 0.000 1.978 451 A HA -0.230 4.100 4.320 0.017 0.000 0.220 451 A C 2.203 179.578 177.584 -0.348 0.000 1.170 451 A CA 1.517 53.163 52.037 -0.651 0.000 0.636 451 A CB -0.335 18.111 19.000 -0.923 0.000 0.810 451 A HN 0.556 nan 8.150 nan 0.000 0.448 452 Q N -0.620 118.902 119.800 -0.463 0.000 2.123 452 Q HA -0.052 4.298 4.340 0.017 0.000 0.199 452 Q C 2.132 177.987 176.000 -0.242 0.000 0.966 452 Q CA 1.408 56.912 55.803 -0.498 0.000 0.845 452 Q CB -0.532 27.523 28.738 -1.137 0.000 0.907 452 Q HN 0.790 nan 8.270 nan 0.000 0.439 453 M N 0.072 119.573 119.600 -0.165 0.000 2.108 453 M HA -0.171 4.319 4.480 0.017 0.000 0.261 453 M C 2.263 178.621 176.300 0.097 0.000 1.066 453 M CA 1.254 56.638 55.300 0.139 0.000 1.107 453 M CB -0.469 32.218 32.600 0.144 0.000 1.356 453 M HN -0.027 nan 8.290 nan 0.000 0.406 454 V N 0.076 120.014 119.914 0.040 0.000 2.295 454 V HA -0.286 3.844 4.120 0.017 0.000 0.246 454 V C 2.405 178.535 176.094 0.060 0.000 1.049 454 V CA 2.044 64.383 62.300 0.065 0.000 1.024 454 V CB -0.885 30.985 31.823 0.080 0.000 0.648 454 V HN 0.477 nan 8.190 nan 0.000 0.447 455 R N -0.063 120.458 120.500 0.035 0.000 2.091 455 R HA -0.099 4.251 4.340 0.017 0.000 0.238 455 R C 1.884 178.233 176.300 0.082 0.000 1.136 455 R CA 1.543 57.673 56.100 0.050 0.000 0.959 455 R CB -0.145 30.171 30.300 0.026 0.000 0.856 455 R HN 0.464 nan 8.270 nan 0.000 0.437 456 L N 0.710 122.004 121.223 0.120 0.000 2.628 456 L HA 0.170 4.520 4.340 0.017 0.000 0.229 456 L C 0.051 176.984 176.870 0.106 0.000 1.137 456 L CA 0.110 55.027 54.840 0.129 0.000 0.909 456 L CB 0.088 42.261 42.059 0.191 0.000 1.137 456 L HN 0.175 nan 8.230 nan 0.000 0.470 457 K N 0.932 121.389 120.400 0.096 0.000 3.125 457 K HA -0.156 4.174 4.320 0.017 0.000 0.268 457 K C -0.486 176.163 176.600 0.081 0.000 1.078 457 K CA 0.400 56.734 56.287 0.079 0.000 0.775 457 K CB -1.765 30.772 32.500 0.063 0.000 1.253 457 K HN 0.313 nan 8.250 nan 0.000 0.486 458 L N 1.503 122.789 121.223 0.104 0.000 2.265 458 L HA 0.256 4.606 4.340 0.017 0.000 0.288 458 L C -1.380 175.543 176.870 0.088 0.000 1.058 458 L CA -1.929 52.971 54.840 0.100 0.000 0.809 458 L CB 0.507 42.651 42.059 0.141 0.000 1.179 458 L HN -0.098 nan 8.230 nan 0.000 0.429 459 P HA 0.078 nan 4.420 nan 0.000 0.220 459 P C -0.145 177.186 177.300 0.052 0.000 1.778 459 P CA -0.131 63.002 63.100 0.055 0.000 0.912 459 P CB 0.078 31.805 31.700 0.045 0.000 1.861 460 V N 2.221 122.173 119.914 0.064 0.000 2.521 460 V HA 0.043 4.173 4.120 0.017 0.000 0.286 460 V C 1.151 177.253 176.094 0.014 0.000 1.034 460 V CA 0.065 62.399 62.300 0.057 0.000 1.045 460 V CB 0.381 32.255 31.823 0.084 0.000 0.974 460 V HN 0.202 nan 8.190 nan 0.000 0.480 461 I N 6.424 126.986 120.570 -0.012 0.000 2.301 461 I HA 0.363 4.543 4.170 0.017 0.000 0.292 461 I C -0.125 175.887 176.117 -0.175 0.000 1.046 461 I CA 0.003 61.231 61.300 -0.121 0.000 1.282 461 I CB 0.693 38.630 38.000 -0.103 0.000 1.409 461 I HN 0.445 nan 8.210 nan 0.000 0.484 462 I N 6.570 126.992 120.570 -0.246 0.000 2.312 462 I HA 0.261 4.441 4.170 0.017 0.000 0.290 462 I C -0.674 175.223 176.117 -0.368 0.000 1.008 462 I CA -0.402 60.786 61.300 -0.186 0.000 1.226 462 I CB 0.706 38.664 38.000 -0.071 0.000 1.371 462 I HN 0.360 nan 8.210 nan 0.000 0.468 463 F N 6.747 126.670 119.950 -0.046 0.000 2.335 463 F HA 0.245 4.781 4.527 0.016 0.000 0.365 463 F C 0.147 175.867 175.800 -0.134 0.000 1.122 463 F CA -0.495 57.463 58.000 -0.071 0.000 1.151 463 F CB 0.747 39.723 39.000 -0.039 0.000 1.282 463 F HN 0.308 nan 8.300 nan 0.000 0.513 464 L N 6.153 127.304 121.223 -0.120 0.000 2.283 464 L HA 0.339 4.689 4.340 0.017 0.000 0.287 464 L C -0.508 176.210 176.870 -0.254 0.000 1.073 464 L CA -0.310 54.344 54.840 -0.309 0.000 0.822 464 L CB 0.300 42.018 42.059 -0.569 0.000 1.186 464 L HN 0.342 nan 8.230 nan 0.000 0.436 465 I N 5.460 125.907 120.570 -0.204 0.000 2.278 465 I HA 0.113 4.293 4.170 0.017 0.000 0.296 465 I C 0.561 176.540 176.117 -0.231 0.000 1.121 465 I CA -0.192 61.017 61.300 -0.151 0.000 1.267 465 I CB -0.274 37.689 38.000 -0.061 0.000 1.447 465 I HN 0.515 nan 8.210 nan 0.000 0.509 466 N N 6.035 124.555 118.700 -0.300 0.000 2.719 466 N HA 0.044 4.794 4.740 0.017 0.000 0.243 466 N C 0.543 175.979 175.510 -0.124 0.000 1.104 466 N CA -0.132 52.730 53.050 -0.313 0.000 0.981 466 N CB 0.082 38.239 38.487 -0.550 0.000 1.290 466 N HN 0.429 nan 8.380 nan 0.000 0.513 467 N N 2.347 121.027 118.700 -0.034 0.000 2.251 467 N HA -0.018 4.732 4.740 0.017 0.000 0.217 467 N C -0.471 175.123 175.510 0.138 0.000 1.124 467 N CA -0.569 52.511 53.050 0.050 0.000 0.843 467 N CB -0.545 37.960 38.487 0.031 0.000 1.024 467 N HN 0.276 nan 8.380 nan 0.000 0.501 468 Y N 0.499 120.778 120.300 -0.034 0.000 3.001 468 Y HA -0.020 4.541 4.550 0.017 0.000 0.187 468 Y C 0.507 176.371 175.900 -0.060 0.000 1.462 468 Y CA 0.840 58.926 58.100 -0.023 0.000 0.936 468 Y CB -1.299 37.168 38.460 0.011 0.000 1.337 468 Y HN 0.714 nan 8.280 nan 0.000 0.428 469 G N 0.750 109.486 108.800 -0.106 0.000 2.315 469 G HA2 0.124 4.094 3.960 0.017 0.000 0.296 469 G HA3 0.124 4.094 3.960 0.017 0.000 0.296 469 G C -1.499 173.360 174.900 -0.068 0.000 1.289 469 G CA -0.611 44.328 45.100 -0.267 0.000 0.996 469 G HN 0.315 nan 8.290 nan 0.000 0.487 470 Y N 1.824 122.092 120.300 -0.054 0.000 2.802 470 Y HA 0.476 5.036 4.550 0.017 0.000 0.330 470 Y C 2.090 177.979 175.900 -0.017 0.000 1.193 470 Y CA -0.173 57.910 58.100 -0.027 0.000 1.427 470 Y CB 0.237 38.696 38.460 -0.002 0.000 1.357 470 Y HN 0.486 nan 8.280 nan 0.000 0.501 471 T N 1.857 116.482 114.554 0.117 0.000 2.746 471 T HA -0.189 4.171 4.350 0.017 0.000 0.267 471 T C 2.161 176.900 174.700 0.065 0.000 1.039 471 T CA 1.348 63.486 62.100 0.064 0.000 1.142 471 T CB -0.130 68.760 68.868 0.036 0.000 0.866 471 T HN 0.699 nan 8.240 nan 0.000 0.444 472 I N 0.689 121.299 120.570 0.066 0.000 2.264 472 I HA -0.202 3.978 4.170 0.017 0.000 0.248 472 I C 2.437 178.613 176.117 0.098 0.000 1.111 472 I CA 1.662 63.009 61.300 0.077 0.000 1.382 472 I CB -0.021 38.009 38.000 0.051 0.000 1.060 472 I HN 0.159 nan 8.210 nan 0.000 0.418 473 E N 0.040 120.304 120.200 0.105 0.000 2.106 473 E HA -0.152 4.208 4.350 0.017 0.000 0.192 473 E C 2.080 178.763 176.600 0.139 0.000 0.984 473 E CA 1.158 57.639 56.400 0.135 0.000 0.806 473 E CB -0.084 29.722 29.700 0.176 0.000 0.750 473 E HN 0.391 nan 8.360 nan 0.000 0.458 474 V N 0.558 120.537 119.914 0.107 0.000 2.392 474 V HA -0.265 3.865 4.120 0.017 0.000 0.249 474 V C 1.930 178.041 176.094 0.030 0.000 1.059 474 V CA 1.512 63.841 62.300 0.049 0.000 1.051 474 V CB -0.383 31.450 31.823 0.017 0.000 0.658 474 V HN 0.397 nan 8.190 nan 0.000 0.455 475 M N -1.521 118.101 119.600 0.036 0.000 2.618 475 M HA 0.174 4.664 4.480 0.017 0.000 0.240 475 M C 1.674 177.989 176.300 0.025 0.000 1.123 475 M CA 1.116 56.426 55.300 0.016 0.000 1.060 475 M CB -0.600 32.000 32.600 0.001 0.000 1.535 475 M HN 0.331 nan 8.290 nan 0.000 0.507 476 I N -1.615 118.989 120.570 0.057 0.000 2.726 476 I HA -0.039 4.140 4.170 0.017 0.000 0.243 476 I C 0.489 176.686 176.117 0.132 0.000 1.082 476 I CA 0.483 61.817 61.300 0.057 0.000 1.447 476 I CB 0.275 38.310 38.000 0.057 0.000 1.250 476 I HN 0.218 nan 8.210 nan 0.000 0.453 477 H N 0.192 119.295 119.070 0.055 0.000 3.149 477 H HA 0.301 4.867 4.556 0.017 0.000 0.334 477 H C -1.560 173.852 175.328 0.139 0.000 1.000 477 H CA -0.784 55.312 56.048 0.080 0.000 1.415 477 H CB 1.034 30.845 29.762 0.081 0.000 1.819 477 H HN -0.051 nan 8.280 nan 0.000 0.486 478 D N 2.741 122.988 120.400 -0.256 0.000 2.253 478 D HA 0.649 5.299 4.640 0.017 0.000 0.249 478 D C 0.179 176.298 176.300 -0.303 0.000 1.049 478 D CA 0.691 54.587 54.000 -0.172 0.000 0.929 478 D CB 1.546 42.246 40.800 -0.165 0.000 1.176 478 D HN 0.841 nan 8.370 nan 0.000 0.437 479 G N 1.194 109.703 108.800 -0.485 0.000 2.495 479 G HA2 0.282 4.252 3.960 0.017 0.000 0.294 479 G HA3 0.282 4.252 3.960 0.017 0.000 0.294 479 G C -2.355 172.008 174.900 -0.895 0.000 1.397 479 G CA -0.802 43.754 45.100 -0.906 0.000 0.790 479 G HN 0.292 nan 8.290 nan 0.000 0.486 480 P HA -0.046 nan 4.420 nan 0.000 0.226 480 P C 1.132 178.256 177.300 -0.294 0.000 1.153 480 P CA 1.000 63.871 63.100 -0.382 0.000 0.777 480 P CB -0.160 31.416 31.700 -0.207 0.000 0.794 481 Y N -1.073 119.226 120.300 -0.001 0.000 2.616 481 Y HA 0.111 4.672 4.550 0.018 0.000 0.296 481 Y C 1.536 177.449 175.900 0.022 0.000 1.154 481 Y CA 0.007 58.122 58.100 0.025 0.000 1.325 481 Y CB -2.037 36.467 38.460 0.074 0.000 1.007 481 Y HN -0.113 nan 8.280 nan 0.000 0.542 482 N N 0.161 118.869 118.700 0.014 0.000 2.412 482 N HA -0.035 4.715 4.740 0.017 0.000 0.184 482 N C -0.595 174.710 175.510 -0.341 0.000 1.101 482 N CA 0.224 53.271 53.050 -0.004 0.000 0.881 482 N CB -0.174 38.343 38.487 0.050 0.000 0.969 482 N HN 0.331 nan 8.380 nan 0.000 0.459 483 N N 1.238 119.741 118.700 -0.327 0.000 2.499 483 N HA 0.279 5.029 4.740 0.017 0.000 0.281 483 N C 0.218 175.475 175.510 -0.422 0.000 1.098 483 N CA -0.224 52.578 53.050 -0.413 0.000 0.979 483 N CB 1.593 39.890 38.487 -0.316 0.000 1.121 483 N HN 0.199 nan 8.380 nan 0.000 0.466 484 I N -2.454 117.832 120.570 -0.473 0.000 3.108 484 I HA 0.598 4.778 4.170 0.017 0.000 0.312 484 I C -0.118 175.935 176.117 -0.107 0.000 1.095 484 I CA -1.294 59.832 61.300 -0.289 0.000 1.000 484 I CB 1.827 39.641 38.000 -0.311 0.000 1.229 484 I HN 0.055 nan 8.210 nan 0.000 0.454 485 K N 3.046 123.470 120.400 0.039 0.000 2.349 485 K HA 0.191 4.521 4.320 0.017 0.000 0.288 485 K C -0.453 176.288 176.600 0.234 0.000 1.058 485 K CA 0.158 56.556 56.287 0.186 0.000 0.953 485 K CB 0.320 32.954 32.500 0.224 0.000 0.997 485 K HN 0.701 nan 8.250 nan 0.000 0.477 486 N N 3.348 122.254 118.700 0.343 0.000 2.482 486 N HA 0.232 4.982 4.740 0.017 0.000 0.260 486 N C -1.187 174.456 175.510 0.223 0.000 1.236 486 N CA -0.099 53.096 53.050 0.243 0.000 0.938 486 N CB 0.371 38.930 38.487 0.121 0.000 1.128 486 N HN 0.362 nan 8.380 nan 0.000 0.448 487 W N 0.182 121.270 121.300 -0.353 0.000 2.820 487 W HA 0.251 4.920 4.660 0.016 0.000 0.350 487 W C -0.365 175.814 176.519 -0.567 0.000 1.116 487 W CA -0.865 56.146 57.345 -0.556 0.000 1.146 487 W CB 0.164 29.146 29.460 -0.798 0.000 1.433 487 W HN 0.450 nan 8.180 nan 0.000 0.561 488 D N 0.798 121.143 120.400 -0.092 0.000 2.470 488 D HA 0.061 4.711 4.640 0.017 0.000 0.226 488 D C 0.632 176.913 176.300 -0.032 0.000 1.196 488 D CA -0.019 53.962 54.000 -0.031 0.000 0.979 488 D CB -0.142 40.654 40.800 -0.006 0.000 1.059 488 D HN 0.176 nan 8.370 nan 0.000 0.515 489 Y N 2.402 122.783 120.300 0.135 0.000 2.145 489 Y HA -0.160 4.400 4.550 0.016 0.000 0.286 489 Y C 2.556 178.467 175.900 0.020 0.000 1.145 489 Y CA 1.282 59.434 58.100 0.087 0.000 1.148 489 Y CB -0.678 37.723 38.460 -0.099 0.000 0.981 489 Y HN 0.487 nan 8.280 nan 0.000 0.507 490 A N 0.495 123.409 122.820 0.156 0.000 1.892 490 A HA -0.215 4.115 4.320 0.017 0.000 0.218 490 A C 2.592 180.207 177.584 0.051 0.000 1.188 490 A CA 2.101 54.192 52.037 0.089 0.000 0.631 490 A CB -1.607 17.456 19.000 0.104 0.000 0.822 490 A HN 0.498 nan 8.150 nan 0.000 0.447 491 G N -0.815 108.004 108.800 0.033 0.000 2.470 491 G HA2 -0.074 3.895 3.960 0.017 0.000 0.220 491 G HA3 -0.074 3.895 3.960 0.017 0.000 0.220 491 G C 1.377 176.233 174.900 -0.072 0.000 1.121 491 G CA 1.018 46.108 45.100 -0.016 0.000 0.766 491 G HN 0.477 nan 8.290 nan 0.000 0.553 492 L N 0.413 121.585 121.223 -0.085 0.000 2.191 492 L HA 0.007 4.357 4.340 0.017 0.000 0.212 492 L C 2.630 179.306 176.870 -0.324 0.000 1.103 492 L CA 1.339 56.021 54.840 -0.263 0.000 0.769 492 L CB -0.249 41.719 42.059 -0.152 0.000 0.908 492 L HN 0.098 nan 8.230 nan 0.000 0.438 493 M N -1.085 118.470 119.600 -0.075 0.000 2.117 493 M HA -0.160 4.330 4.480 0.017 0.000 0.262 493 M C 2.107 178.423 176.300 0.027 0.000 1.065 493 M CA 1.407 56.729 55.300 0.036 0.000 1.114 493 M CB -1.272 31.375 32.600 0.078 0.000 1.361 493 M HN 0.229 nan 8.290 nan 0.000 0.408 494 E N 0.219 120.413 120.200 -0.011 0.000 2.106 494 E HA -0.072 4.288 4.350 0.017 0.000 0.192 494 E C 2.391 178.982 176.600 -0.015 0.000 0.984 494 E CA 0.796 57.196 56.400 0.000 0.000 0.806 494 E CB -0.498 29.197 29.700 -0.009 0.000 0.750 494 E HN 0.303 nan 8.360 nan 0.000 0.458 495 V N 1.036 120.892 119.914 -0.097 0.000 2.287 495 V HA -0.252 3.878 4.120 0.017 0.000 0.248 495 V C 2.094 178.207 176.094 0.031 0.000 1.053 495 V CA 1.680 63.914 62.300 -0.109 0.000 1.027 495 V CB -0.573 31.090 31.823 -0.268 0.000 0.646 495 V HN 0.133 nan 8.190 nan 0.000 0.447 496 F N 0.618 120.588 119.950 0.034 0.000 2.325 496 F HA -0.029 4.508 4.527 0.017 0.000 0.299 496 F C 2.258 178.078 175.800 0.034 0.000 1.090 496 F CA 0.498 58.519 58.000 0.035 0.000 1.392 496 F CB -1.220 37.809 39.000 0.047 0.000 1.053 496 F HN 0.232 nan 8.300 nan 0.000 0.521 497 N N 0.421 119.240 118.700 0.198 0.000 2.058 497 N HA -0.091 4.659 4.740 0.017 0.000 0.191 497 N C 1.892 177.461 175.510 0.100 0.000 1.037 497 N CA 1.559 54.683 53.050 0.124 0.000 0.848 497 N CB -0.871 37.666 38.487 0.084 0.000 1.021 497 N HN 0.274 nan 8.380 nan 0.000 0.422 498 G N 1.247 110.095 108.800 0.081 0.000 2.249 498 G HA2 -0.283 3.687 3.960 0.017 0.000 0.273 498 G HA3 -0.283 3.687 3.960 0.017 0.000 0.273 498 G C -0.369 174.554 174.900 0.038 0.000 1.036 498 G CA -0.057 45.078 45.100 0.059 0.000 0.824 498 G HN 0.293 nan 8.290 nan 0.000 0.504 499 N N 0.394 119.112 118.700 0.032 0.000 2.454 499 N HA 0.381 5.131 4.740 0.017 0.000 0.260 499 N C 1.442 176.952 175.510 0.000 0.000 1.218 499 N CA 1.655 54.717 53.050 0.020 0.000 0.904 499 N CB 0.955 39.455 38.487 0.021 0.000 1.065 499 N HN 1.373 nan 8.380 nan 0.000 0.462 500 G N 0.182 108.977 108.800 -0.009 0.000 2.194 500 G HA2 -0.193 3.777 3.960 0.017 0.000 0.236 500 G HA3 -0.193 3.777 3.960 0.017 0.000 0.236 500 G C 0.550 175.409 174.900 -0.068 0.000 0.987 500 G CA 0.198 45.279 45.100 -0.031 0.000 0.635 500 G HN 0.866 nan 8.290 nan 0.000 0.520 501 G N -1.019 107.743 108.800 -0.064 0.000 2.773 501 G HA2 0.507 4.477 3.960 0.017 0.000 0.186 501 G HA3 0.507 4.477 3.960 0.017 0.000 0.186 501 G C 0.695 175.521 174.900 -0.124 0.000 1.411 501 G CA 0.194 45.209 45.100 -0.142 0.000 1.054 501 G HN 0.121 nan 8.290 nan 0.000 0.579 502 Y N 0.811 121.120 120.300 0.015 0.000 2.352 502 Y HA 0.083 4.643 4.550 0.017 0.000 0.292 502 Y C 1.369 177.279 175.900 0.017 0.000 1.136 502 Y CA 1.238 59.346 58.100 0.014 0.000 1.227 502 Y CB 0.003 38.471 38.460 0.012 0.000 0.991 502 Y HN 0.598 nan 8.280 nan 0.000 0.545 503 D N -2.279 118.218 120.400 0.162 0.000 3.402 503 D HA 0.537 5.187 4.640 0.017 0.000 0.287 503 D C -0.526 175.819 176.300 0.075 0.000 1.365 503 D CA -0.287 53.777 54.000 0.106 0.000 1.012 503 D CB 0.665 41.525 40.800 0.100 0.000 1.325 503 D HN -0.081 nan 8.370 nan 0.000 0.627 504 S N -2.461 113.281 115.700 0.069 0.000 2.643 504 S HA 0.831 5.311 4.470 0.017 0.000 0.270 504 S C -0.484 174.155 174.600 0.065 0.000 1.166 504 S CA -0.467 57.769 58.200 0.059 0.000 0.815 504 S CB 1.473 64.701 63.200 0.047 0.000 1.139 504 S HN 1.239 nan 8.310 nan 0.000 0.472 505 G N -1.140 107.698 108.800 0.063 0.000 2.660 505 G HA2 0.747 4.717 3.960 0.017 0.000 0.290 505 G HA3 0.747 4.717 3.960 0.017 0.000 0.290 505 G C -0.494 174.443 174.900 0.062 0.000 1.432 505 G CA -0.285 44.856 45.100 0.069 0.000 0.807 505 G HN 1.580 nan 8.290 nan 0.000 0.485 506 A N -0.651 122.207 122.820 0.063 0.000 2.610 506 A HA 0.770 5.100 4.320 0.017 0.000 0.291 506 A C 1.017 178.636 177.584 0.059 0.000 1.116 506 A CA 0.828 52.898 52.037 0.054 0.000 0.963 506 A CB -0.353 18.675 19.000 0.047 0.000 1.220 506 A HN 1.932 nan 8.150 nan 0.000 0.530 507 A N 0.690 123.556 122.820 0.076 0.000 2.425 507 A HA 0.525 4.855 4.320 0.017 0.000 0.242 507 A C 0.237 177.859 177.584 0.062 0.000 1.077 507 A CA 0.349 52.435 52.037 0.083 0.000 0.781 507 A CB 0.171 19.247 19.000 0.127 0.000 1.020 507 A HN 0.432 nan 8.150 nan 0.000 0.494 508 K N 0.342 120.771 120.400 0.049 0.000 2.378 508 K HA 0.565 4.895 4.320 0.017 0.000 0.252 508 K C -0.265 176.352 176.600 0.028 0.000 0.931 508 K CA -0.328 55.979 56.287 0.034 0.000 0.794 508 K CB 2.472 34.984 32.500 0.021 0.000 1.181 508 K HN 0.835 nan 8.250 nan 0.000 0.425 509 G N 2.917 111.734 108.800 0.028 0.000 2.530 509 G HA2 0.658 4.628 3.960 0.017 0.000 0.316 509 G HA3 0.658 4.628 3.960 0.017 0.000 0.316 509 G C -0.996 173.921 174.900 0.028 0.000 1.298 509 G CA -0.533 44.583 45.100 0.026 0.000 0.948 509 G HN 0.366 nan 8.290 nan 0.000 0.486 510 L N 1.084 122.322 121.223 0.025 0.000 2.354 510 L HA 0.601 4.950 4.340 0.017 0.000 0.264 510 L C -0.091 176.828 176.870 0.081 0.000 1.008 510 L CA -1.047 53.818 54.840 0.042 0.000 0.819 510 L CB 2.740 44.814 42.059 0.025 0.000 1.339 510 L HN 0.324 nan 8.230 nan 0.000 0.420 511 K N 1.236 121.707 120.400 0.118 0.000 2.164 511 K HA 0.822 5.152 4.320 0.017 0.000 0.258 511 K C -0.926 175.783 176.600 0.182 0.000 0.951 511 K CA -0.648 55.773 56.287 0.223 0.000 0.844 511 K CB 2.257 34.916 32.500 0.265 0.000 1.099 511 K HN 0.658 nan 8.250 nan 0.000 0.435 512 A N 2.578 125.553 122.820 0.259 0.000 2.357 512 A HA 0.319 4.649 4.320 0.017 0.000 0.295 512 A C -0.220 177.509 177.584 0.242 0.000 1.121 512 A CA -0.678 51.474 52.037 0.192 0.000 0.742 512 A CB 0.631 19.726 19.000 0.159 0.000 1.181 512 A HN 0.831 nan 8.150 nan 0.000 0.454 513 K N 0.801 121.267 120.400 0.109 0.000 2.402 513 K HA 0.163 4.493 4.320 0.017 0.000 0.204 513 K C 0.275 176.901 176.600 0.044 0.000 1.056 513 K CA 0.836 57.156 56.287 0.056 0.000 1.069 513 K CB 0.973 33.403 32.500 -0.117 0.000 0.888 513 K HN 0.833 nan 8.250 nan 0.000 0.546 514 T N -4.523 110.060 114.554 0.048 0.000 2.841 514 T HA 0.361 4.721 4.350 0.017 0.000 0.296 514 T C 1.123 175.851 174.700 0.047 0.000 1.166 514 T CA -0.539 61.583 62.100 0.037 0.000 1.007 514 T CB 1.678 70.557 68.868 0.019 0.000 1.253 514 T HN -0.021 nan 8.240 nan 0.000 0.511 515 G N 0.082 108.904 108.800 0.038 0.000 2.422 515 G HA2 0.092 4.061 3.960 0.017 0.000 0.218 515 G HA3 0.092 4.061 3.960 0.017 0.000 0.218 515 G C 1.478 176.402 174.900 0.040 0.000 1.146 515 G CA 0.810 45.933 45.100 0.038 0.000 0.769 515 G HN 1.132 nan 8.290 nan 0.000 0.547 516 G N 0.561 109.380 108.800 0.032 0.000 2.418 516 G HA2 -0.146 3.824 3.960 0.017 0.000 0.217 516 G HA3 -0.146 3.824 3.960 0.017 0.000 0.217 516 G C 1.612 176.534 174.900 0.037 0.000 1.158 516 G CA 1.090 46.208 45.100 0.030 0.000 0.771 516 G HN 0.518 nan 8.290 nan 0.000 0.545 517 E N -0.440 119.784 120.200 0.040 0.000 2.106 517 E HA -0.079 4.281 4.350 0.017 0.000 0.192 517 E C 2.373 179.012 176.600 0.066 0.000 0.984 517 E CA 0.602 57.030 56.400 0.047 0.000 0.806 517 E CB -0.153 29.575 29.700 0.046 0.000 0.750 517 E HN 0.327 nan 8.360 nan 0.000 0.458 518 L N 0.983 122.254 121.223 0.080 0.000 2.017 518 L HA -0.137 4.213 4.340 0.017 0.000 0.208 518 L C 2.186 179.119 176.870 0.105 0.000 1.073 518 L CA 2.064 56.970 54.840 0.110 0.000 0.745 518 L CB -0.693 41.434 42.059 0.115 0.000 0.894 518 L HN 0.039 nan 8.230 nan 0.000 0.432 519 A N -0.890 121.976 122.820 0.077 0.000 1.902 519 A HA -0.249 4.081 4.320 0.017 0.000 0.217 519 A C 2.255 179.876 177.584 0.061 0.000 1.181 519 A CA 1.770 53.848 52.037 0.068 0.000 0.623 519 A CB -0.709 18.320 19.000 0.048 0.000 0.818 519 A HN 0.538 nan 8.150 nan 0.000 0.443 520 E N 0.241 120.471 120.200 0.052 0.000 2.051 520 E HA -0.050 4.310 4.350 0.017 0.000 0.192 520 E C 2.060 178.686 176.600 0.043 0.000 0.991 520 E CA 1.616 58.041 56.400 0.042 0.000 0.799 520 E CB -0.529 29.191 29.700 0.034 0.000 0.748 520 E HN 0.454 nan 8.360 nan 0.000 0.449 521 A N 0.469 123.320 122.820 0.051 0.000 1.933 521 A HA -0.147 4.183 4.320 0.017 0.000 0.218 521 A C 2.384 179.987 177.584 0.033 0.000 1.175 521 A CA 1.518 53.577 52.037 0.038 0.000 0.628 521 A CB -0.743 18.283 19.000 0.043 0.000 0.814 521 A HN 0.360 nan 8.150 nan 0.000 0.444 522 I N -0.477 120.137 120.570 0.073 0.000 2.226 522 I HA -0.300 3.880 4.170 0.017 0.000 0.245 522 I C 2.493 178.644 176.117 0.058 0.000 1.100 522 I CA 1.597 62.951 61.300 0.090 0.000 1.374 522 I CB -0.266 37.832 38.000 0.164 0.000 1.057 522 I HN 0.313 nan 8.210 nan 0.000 0.413 523 K N 0.305 120.735 120.400 0.051 0.000 2.020 523 K HA -0.189 4.141 4.320 0.017 0.000 0.212 523 K C 2.061 178.677 176.600 0.028 0.000 1.050 523 K CA 1.646 57.955 56.287 0.038 0.000 0.929 523 K CB -0.392 32.128 32.500 0.033 0.000 0.714 523 K HN 0.166 nan 8.250 nan 0.000 0.443 524 V N 1.343 121.270 119.914 0.022 0.000 2.343 524 V HA -0.276 3.854 4.120 0.017 0.000 0.247 524 V C 2.387 178.486 176.094 0.008 0.000 1.051 524 V CA 2.020 64.329 62.300 0.015 0.000 1.036 524 V CB -0.761 31.069 31.823 0.013 0.000 0.654 524 V HN 0.387 nan 8.190 nan 0.000 0.451 525 A N -0.174 122.643 122.820 -0.004 0.000 1.883 525 A HA -0.178 4.152 4.320 0.017 0.000 0.217 525 A C 2.218 179.804 177.584 0.002 0.000 1.186 525 A CA 1.893 53.918 52.037 -0.021 0.000 0.624 525 A CB -0.578 18.381 19.000 -0.069 0.000 0.822 525 A HN 0.504 nan 8.150 nan 0.000 0.444 526 L N -0.984 120.251 121.223 0.020 0.000 2.131 526 L HA -0.177 4.173 4.340 0.017 0.000 0.210 526 L C 2.896 179.781 176.870 0.025 0.000 1.092 526 L CA 1.028 55.886 54.840 0.029 0.000 0.759 526 L CB -0.375 41.708 42.059 0.039 0.000 0.903 526 L HN 0.449 nan 8.230 nan 0.000 0.435 527 A N -0.878 121.955 122.820 0.022 0.000 2.123 527 A HA -0.072 4.258 4.320 0.017 0.000 0.214 527 A C 1.060 178.657 177.584 0.021 0.000 1.152 527 A CA 0.255 52.305 52.037 0.021 0.000 0.728 527 A CB -0.438 18.575 19.000 0.020 0.000 0.814 527 A HN 0.361 nan 8.150 nan 0.000 0.464 528 N N 1.147 119.859 118.700 0.019 0.000 2.482 528 N HA 0.093 4.843 4.740 0.017 0.000 0.242 528 N C 0.891 176.417 175.510 0.026 0.000 1.100 528 N CA 0.794 53.858 53.050 0.022 0.000 0.946 528 N CB 0.672 39.170 38.487 0.019 0.000 1.227 528 N HN 0.254 nan 8.380 nan 0.000 0.508 529 T N -1.179 113.391 114.554 0.028 0.000 3.107 529 T HA 0.137 4.497 4.350 0.017 0.000 0.249 529 T C 0.323 175.044 174.700 0.036 0.000 1.096 529 T CA 0.252 62.370 62.100 0.031 0.000 1.012 529 T CB 0.210 69.095 68.868 0.028 0.000 0.977 529 T HN 0.221 nan 8.240 nan 0.000 0.527 530 D N 0.883 121.305 120.400 0.037 0.000 2.398 530 D HA 0.369 5.019 4.640 0.017 0.000 0.210 530 D C 0.912 177.243 176.300 0.051 0.000 1.094 530 D CA 0.252 54.277 54.000 0.042 0.000 0.839 530 D CB 1.071 41.894 40.800 0.038 0.000 0.963 530 D HN 0.624 nan 8.370 nan 0.000 0.506 531 G N 0.807 109.639 108.800 0.053 0.000 2.506 531 G HA2 0.383 4.353 3.960 0.017 0.000 0.292 531 G HA3 0.383 4.353 3.960 0.017 0.000 0.292 531 G C -3.130 171.807 174.900 0.062 0.000 1.425 531 G CA -0.947 44.192 45.100 0.065 0.000 0.788 531 G HN -0.298 nan 8.290 nan 0.000 0.490 532 P HA 0.372 nan 4.420 nan 0.000 0.274 532 P C -0.564 176.762 177.300 0.042 0.000 1.231 532 P CA 0.090 63.229 63.100 0.065 0.000 0.790 532 P CB 1.317 33.075 31.700 0.097 0.000 0.951 533 T N 2.752 117.306 114.554 -0.001 0.000 2.815 533 T HA 0.413 4.773 4.350 0.017 0.000 0.289 533 T C -0.227 174.419 174.700 -0.091 0.000 1.000 533 T CA -0.416 61.663 62.100 -0.036 0.000 0.958 533 T CB 0.485 69.318 68.868 -0.057 0.000 0.944 533 T HN 0.296 nan 8.240 nan 0.000 0.442 534 L N 5.170 126.358 121.223 -0.060 0.000 2.272 534 L HA 0.628 4.978 4.340 0.017 0.000 0.289 534 L C -0.964 175.829 176.870 -0.129 0.000 1.032 534 L CA -0.770 54.006 54.840 -0.107 0.000 0.810 534 L CB 0.382 42.411 42.059 -0.049 0.000 1.205 534 L HN 0.641 nan 8.230 nan 0.000 0.422 535 I N 5.203 125.643 120.570 -0.217 0.000 2.330 535 I HA 0.228 4.408 4.170 0.017 0.000 0.286 535 I C 0.056 176.121 176.117 -0.087 0.000 1.025 535 I CA -0.285 60.933 61.300 -0.137 0.000 1.197 535 I CB 1.362 39.245 38.000 -0.194 0.000 1.358 535 I HN 0.623 nan 8.210 nan 0.000 0.467 536 E N 6.447 126.621 120.200 -0.043 0.000 2.070 536 E HA 0.210 4.570 4.350 0.017 0.000 0.282 536 E C -1.161 175.398 176.600 -0.069 0.000 1.104 536 E CA -0.533 55.798 56.400 -0.114 0.000 0.876 536 E CB 0.626 30.288 29.700 -0.064 0.000 1.055 536 E HN 0.611 nan 8.360 nan 0.000 0.401 537 C N 6.029 125.258 119.300 -0.118 0.000 2.285 537 C HA 0.362 4.832 4.460 0.017 0.000 0.335 537 C C -0.421 174.517 174.990 -0.087 0.000 1.267 537 C CA -0.793 58.232 59.018 0.012 0.000 1.762 537 C CB -0.968 26.809 27.740 0.061 0.000 2.365 537 C HN 0.595 nan 8.230 nan 0.000 0.527 538 F N 5.120 125.084 119.950 0.024 0.000 2.371 538 F HA 0.633 5.171 4.527 0.017 0.000 0.363 538 F C 0.640 176.452 175.800 0.019 0.000 1.122 538 F CA -0.489 57.523 58.000 0.021 0.000 1.129 538 F CB 0.347 39.357 39.000 0.018 0.000 1.173 538 F HN 0.480 nan 8.300 nan 0.000 0.489 539 I N -0.531 120.122 120.570 0.139 0.000 3.174 539 I HA 0.932 5.112 4.170 0.017 0.000 0.313 539 I C 0.166 176.337 176.117 0.090 0.000 1.155 539 I CA -1.381 59.979 61.300 0.099 0.000 0.977 539 I CB 1.743 39.777 38.000 0.058 0.000 1.248 539 I HN 0.516 nan 8.210 nan 0.000 0.453 540 G N 1.040 109.883 108.800 0.071 0.000 2.539 540 G HA2 0.256 4.226 3.960 0.017 0.000 0.258 540 G HA3 0.256 4.226 3.960 0.017 0.000 0.258 540 G C 0.468 175.401 174.900 0.056 0.000 1.202 540 G CA -0.509 44.632 45.100 0.068 0.000 0.851 540 G HN 0.972 nan 8.290 nan 0.000 0.556 541 R N -0.062 120.474 120.500 0.060 0.000 2.091 541 R HA -0.115 4.235 4.340 0.017 0.000 0.238 541 R C 1.671 177.983 176.300 0.019 0.000 1.136 541 R CA 2.028 58.151 56.100 0.039 0.000 0.959 541 R CB -0.100 30.218 30.300 0.029 0.000 0.856 541 R HN 0.553 nan 8.270 nan 0.000 0.437 542 E N 0.296 120.505 120.200 0.015 0.000 2.489 542 E HA -0.031 4.329 4.350 0.017 0.000 0.193 542 E C -0.439 176.160 176.600 -0.001 0.000 1.057 542 E CA 0.332 56.733 56.400 0.001 0.000 0.866 542 E CB 0.204 29.902 29.700 -0.002 0.000 0.916 542 E HN 0.253 nan 8.360 nan 0.000 0.500 543 D N 1.038 121.444 120.400 0.009 0.000 2.508 543 D HA 0.047 4.697 4.640 0.017 0.000 0.224 543 D C -0.793 175.509 176.300 0.003 0.000 1.171 543 D CA -0.342 53.662 54.000 0.007 0.000 1.006 543 D CB -0.476 40.335 40.800 0.018 0.000 1.073 543 D HN 0.179 nan 8.370 nan 0.000 0.513 544 C N 0.820 120.113 119.300 -0.011 0.000 3.108 544 C HA 0.855 5.325 4.460 0.017 0.000 0.321 544 C C 0.704 175.670 174.990 -0.039 0.000 1.357 544 C CA -0.708 58.299 59.018 -0.018 0.000 1.562 544 C CB 0.754 28.476 27.740 -0.029 0.000 2.003 544 C HN 0.485 nan 8.230 nan 0.000 0.460 545 T N -0.993 113.532 114.554 -0.048 0.000 2.855 545 T HA 0.175 4.535 4.350 0.017 0.000 0.322 545 T C 0.704 175.328 174.700 -0.127 0.000 1.088 545 T CA 0.420 62.481 62.100 -0.065 0.000 1.104 545 T CB 0.321 69.166 68.868 -0.038 0.000 0.996 545 T HN 0.832 nan 8.240 nan 0.000 0.549 546 E N 0.930 121.070 120.200 -0.100 0.000 2.106 546 E HA -0.138 4.222 4.350 0.017 0.000 0.192 546 E C 2.136 178.632 176.600 -0.173 0.000 0.984 546 E CA 1.253 57.589 56.400 -0.107 0.000 0.806 546 E CB -0.045 29.615 29.700 -0.066 0.000 0.750 546 E HN 0.788 nan 8.360 nan 0.000 0.458 547 E N 0.804 120.875 120.200 -0.216 0.000 2.085 547 E HA -0.208 4.152 4.350 0.017 0.000 0.194 547 E C 1.949 178.131 176.600 -0.696 0.000 0.994 547 E CA 0.719 56.920 56.400 -0.332 0.000 0.801 547 E CB -0.152 29.451 29.700 -0.162 0.000 0.743 547 E HN 0.106 nan 8.360 nan 0.000 0.453 548 L N 0.294 120.914 121.223 -1.004 0.000 2.017 548 L HA -0.164 4.186 4.340 0.017 0.000 0.208 548 L C 2.045 178.706 176.870 -0.348 0.000 1.073 548 L CA 1.482 55.720 54.840 -1.002 0.000 0.745 548 L CB -0.511 41.122 42.059 -0.709 0.000 0.894 548 L HN 0.021 nan 8.230 nan 0.000 0.432 549 V N 0.029 119.798 119.914 -0.242 0.000 2.282 549 V HA -0.349 3.781 4.120 0.017 0.000 0.249 549 V C 2.626 178.661 176.094 -0.100 0.000 1.057 549 V CA 2.417 64.641 62.300 -0.126 0.000 1.032 549 V CB -0.830 30.933 31.823 -0.099 0.000 0.645 549 V HN 0.493 nan 8.190 nan 0.000 0.447 550 K N -1.334 118.998 120.400 -0.112 0.000 2.025 550 K HA -0.216 4.114 4.320 0.017 0.000 0.207 550 K C 1.984 178.553 176.600 -0.051 0.000 1.049 550 K CA 1.906 58.147 56.287 -0.076 0.000 0.933 550 K CB -0.332 32.124 32.500 -0.072 0.000 0.714 550 K HN 0.620 nan 8.250 nan 0.000 0.438 551 W N 1.519 122.641 121.300 -0.298 0.000 2.388 551 W HA -0.086 4.584 4.660 0.015 0.000 0.294 551 W C 1.926 178.327 176.519 -0.197 0.000 1.212 551 W CA 1.749 58.925 57.345 -0.281 0.000 1.271 551 W CB -0.473 28.762 29.460 -0.375 0.000 1.126 551 W HN 0.083 nan 8.180 nan 0.000 0.535 552 G N 0.637 109.441 108.800 0.006 0.000 2.422 552 G HA2 -0.347 3.623 3.960 0.017 0.000 0.218 552 G HA3 -0.347 3.623 3.960 0.017 0.000 0.218 552 G C 1.530 176.310 174.900 -0.201 0.000 1.146 552 G CA 1.210 46.233 45.100 -0.129 0.000 0.769 552 G HN 0.341 nan 8.290 nan 0.000 0.547 553 K N 0.090 120.407 120.400 -0.139 0.000 2.097 553 K HA -0.075 4.255 4.320 0.017 0.000 0.205 553 K C 2.650 179.166 176.600 -0.140 0.000 1.050 553 K CA 0.665 56.888 56.287 -0.106 0.000 0.938 553 K CB -0.044 32.414 32.500 -0.071 0.000 0.718 553 K HN 0.053 nan 8.250 nan 0.000 0.442 554 R N 0.413 120.791 120.500 -0.203 0.000 2.090 554 R HA -0.040 4.310 4.340 0.017 0.000 0.228 554 R C 2.324 178.467 176.300 -0.261 0.000 1.110 554 R CA 0.772 56.751 56.100 -0.201 0.000 0.973 554 R CB -0.817 29.356 30.300 -0.213 0.000 0.869 554 R HN 0.117 nan 8.270 nan 0.000 0.440 555 V N 1.526 121.167 119.914 -0.455 0.000 2.295 555 V HA -0.213 3.917 4.120 0.017 0.000 0.246 555 V C 2.562 178.538 176.094 -0.197 0.000 1.049 555 V CA 1.869 63.907 62.300 -0.436 0.000 1.024 555 V CB -0.860 30.469 31.823 -0.824 0.000 0.648 555 V HN 0.308 nan 8.190 nan 0.000 0.447 556 A N -0.019 122.704 122.820 -0.161 0.000 1.883 556 A HA -0.192 4.138 4.320 0.017 0.000 0.217 556 A C 2.412 179.971 177.584 -0.042 0.000 1.186 556 A CA 2.371 54.369 52.037 -0.064 0.000 0.624 556 A CB -0.848 18.141 19.000 -0.019 0.000 0.822 556 A HN 0.592 nan 8.150 nan 0.000 0.444 557 A N -0.341 122.452 122.820 -0.045 0.000 1.898 557 A HA 0.195 4.525 4.320 0.017 0.000 0.216 557 A C 2.515 180.106 177.584 0.012 0.000 1.181 557 A CA 2.047 54.075 52.037 -0.014 0.000 0.620 557 A CB -1.017 17.975 19.000 -0.014 0.000 0.819 557 A HN 1.077 nan 8.150 nan 0.000 0.442 558 A N 0.445 123.275 122.820 0.017 0.000 1.902 558 A HA -0.209 4.121 4.320 0.017 0.000 0.217 558 A C 1.904 179.540 177.584 0.086 0.000 1.181 558 A CA 1.894 53.991 52.037 0.100 0.000 0.623 558 A CB -0.663 18.401 19.000 0.106 0.000 0.818 558 A HN 0.537 nan 8.150 nan 0.000 0.443 559 N N 0.501 119.220 118.700 0.032 0.000 2.166 559 N HA -0.117 4.633 4.740 0.017 0.000 0.186 559 N C 1.793 177.305 175.510 0.003 0.000 1.019 559 N CA 1.865 54.926 53.050 0.019 0.000 0.856 559 N CB -0.398 38.083 38.487 -0.011 0.000 0.993 559 N HN 0.622 nan 8.380 nan 0.000 0.426 560 S N 0.339 116.035 115.700 -0.008 0.000 2.556 560 S HA 0.073 4.552 4.470 0.017 0.000 0.216 560 S C 0.526 175.125 174.600 -0.002 0.000 0.970 560 S CA -0.662 57.527 58.200 -0.019 0.000 0.912 560 S CB -0.023 63.156 63.200 -0.035 0.000 0.790 560 S HN 0.311 nan 8.310 nan 0.000 0.504 561 R N 1.749 122.258 120.500 0.016 0.000 2.585 561 R HA 0.183 4.533 4.340 0.017 0.000 0.275 561 R C -0.652 175.651 176.300 0.006 0.000 1.018 561 R CA -0.164 55.946 56.100 0.016 0.000 1.072 561 R CB 0.155 30.474 30.300 0.031 0.000 0.953 561 R HN 0.128 nan 8.270 nan 0.000 0.419 562 K N 3.184 123.585 120.400 0.001 0.000 2.380 562 K HA 0.112 4.442 4.320 0.017 0.000 0.267 562 K C -1.923 174.672 176.600 -0.007 0.000 0.990 562 K CA -1.141 55.144 56.287 -0.004 0.000 0.946 562 K CB 0.062 32.560 32.500 -0.004 0.000 0.937 562 K HN 0.533 nan 8.250 nan 0.000 0.491 563 P HA -0.044 nan 4.420 nan 0.000 0.265 563 P C -0.863 176.429 177.300 -0.014 0.000 1.187 563 P CA -0.126 62.966 63.100 -0.012 0.000 0.766 563 P CB 0.473 32.166 31.700 -0.011 0.000 0.820 564 V N 2.813 122.716 119.914 -0.019 0.000 2.837 564 V HA 0.181 4.311 4.120 0.017 0.000 0.310 564 V C 0.701 176.784 176.094 -0.018 0.000 1.059 564 V CA -0.742 61.545 62.300 -0.020 0.000 1.004 564 V CB 1.158 32.965 31.823 -0.027 0.000 1.045 564 V HN 0.503 nan 8.190 nan 0.000 0.465 565 N N 2.420 121.110 118.700 -0.017 0.000 2.468 565 N HA 0.153 4.903 4.740 0.017 0.000 0.265 565 N C -0.390 175.110 175.510 -0.017 0.000 1.199 565 N CA -0.256 52.785 53.050 -0.015 0.000 0.928 565 N CB 0.523 39.002 38.487 -0.013 0.000 1.059 565 N HN 0.474 nan 8.380 nan 0.000 0.467 566 K N 0.000 120.391 120.400 -0.015 0.000 2.780 566 K HA 0.000 4.330 4.320 0.017 0.000 0.191 566 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 566 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543