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_A 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 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.248 63.200 0.079 0.000 0.593 3 Y N 1.819 122.150 120.300 0.051 0.000 2.426 3 Y HA 0.484 5.046 4.550 0.019 0.000 0.344 3 Y C 1.634 177.575 175.900 0.068 0.000 1.256 3 Y CA 1.159 59.302 58.100 0.072 0.000 1.451 3 Y CB 0.845 39.386 38.460 0.135 0.000 1.342 3 Y HN 0.948 nan 8.280 nan 0.000 0.600 4 T N -2.784 111.899 114.554 0.215 0.000 2.940 4 T HA 0.360 4.722 4.350 0.019 0.000 0.288 4 T C 0.828 175.625 174.700 0.161 0.000 1.045 4 T CA -0.800 61.381 62.100 0.135 0.000 1.018 4 T CB 1.008 69.919 68.868 0.073 0.000 1.151 4 T HN 0.341 nan 8.240 nan 0.000 0.529 5 V N 1.644 121.606 119.914 0.080 0.000 2.250 5 V HA -0.125 4.007 4.120 0.019 0.000 0.250 5 V C 2.898 179.048 176.094 0.094 0.000 1.060 5 V CA 2.695 65.024 62.300 0.048 0.000 1.030 5 V CB -1.556 30.268 31.823 0.002 0.000 0.643 5 V HN 1.113 nan 8.190 nan 0.000 0.445 6 G N -0.117 108.729 108.800 0.077 0.000 2.421 6 G HA2 -0.276 3.696 3.960 0.019 0.000 0.216 6 G HA3 -0.276 3.696 3.960 0.019 0.000 0.216 6 G C 1.747 176.704 174.900 0.095 0.000 1.171 6 G CA 1.659 46.798 45.100 0.065 0.000 0.775 6 G HN 0.599 nan 8.290 nan 0.000 0.543 7 T N -2.753 111.883 114.554 0.136 0.000 3.023 7 T HA -0.055 4.307 4.350 0.019 0.000 0.266 7 T C 2.060 176.954 174.700 0.322 0.000 1.093 7 T CA 1.042 63.245 62.100 0.171 0.000 1.129 7 T CB -0.346 68.579 68.868 0.095 0.000 0.899 7 T HN 0.266 nan 8.240 nan 0.000 0.491 8 Y N 1.711 122.137 120.300 0.211 0.000 2.114 8 Y HA -0.020 4.542 4.550 0.019 0.000 0.284 8 Y C 2.210 178.109 175.900 -0.002 0.000 1.143 8 Y CA 1.394 59.533 58.100 0.066 0.000 1.135 8 Y CB -0.613 37.844 38.460 -0.004 0.000 0.980 8 Y HN 0.220 nan 8.280 nan 0.000 0.499 9 L N 0.599 121.962 121.223 0.232 0.000 2.012 9 L HA -0.167 4.185 4.340 0.019 0.000 0.210 9 L C 2.442 179.307 176.870 -0.009 0.000 1.073 9 L CA 2.268 57.162 54.840 0.091 0.000 0.748 9 L CB -1.451 40.631 42.059 0.038 0.000 0.891 9 L HN 0.271 nan 8.230 nan 0.000 0.431 10 A N -0.711 122.105 122.820 -0.007 0.000 1.892 10 A HA -0.296 4.036 4.320 0.019 0.000 0.218 10 A C 2.277 179.842 177.584 -0.031 0.000 1.188 10 A CA 1.973 53.982 52.037 -0.046 0.000 0.631 10 A CB -0.857 18.133 19.000 -0.017 0.000 0.822 10 A HN 0.588 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 -0.173 4.188 4.350 0.019 0.000 0.193 11 E C 2.172 178.706 176.600 -0.110 0.000 0.989 11 E CA 1.239 57.616 56.400 -0.038 0.000 0.800 11 E CB -0.171 29.521 29.700 -0.013 0.000 0.746 11 E HN 0.385 nan 8.360 nan 0.000 0.452 12 R N 0.168 120.563 120.500 -0.176 0.000 2.091 12 R HA -0.092 4.259 4.340 0.019 0.000 0.238 12 R C 2.512 178.765 176.300 -0.078 0.000 1.136 12 R CA 1.194 57.203 56.100 -0.151 0.000 0.959 12 R CB -1.000 29.213 30.300 -0.145 0.000 0.856 12 R HN 0.346 nan 8.270 nan 0.000 0.437 13 L N 0.084 121.272 121.223 -0.059 0.000 2.046 13 L HA -0.148 4.204 4.340 0.019 0.000 0.208 13 L C 2.506 179.377 176.870 0.002 0.000 1.077 13 L CA 0.984 55.806 54.840 -0.031 0.000 0.747 13 L CB -0.626 41.399 42.059 -0.056 0.000 0.896 13 L HN -0.061 nan 8.230 nan 0.000 0.432 14 V N -0.269 119.641 119.914 -0.007 0.000 2.332 14 V HA -0.327 3.804 4.120 0.019 0.000 0.248 14 V C 2.476 178.588 176.094 0.030 0.000 1.055 14 V CA 1.787 64.094 62.300 0.011 0.000 1.038 14 V CB -0.560 31.263 31.823 0.001 0.000 0.651 14 V HN 0.515 nan 8.190 nan 0.000 0.450 15 Q N -0.294 119.516 119.800 0.018 0.000 2.226 15 Q HA -0.142 4.210 4.340 0.019 0.000 0.204 15 Q C 2.067 178.162 176.000 0.157 0.000 0.975 15 Q CA 1.886 57.723 55.803 0.057 0.000 0.866 15 Q CB -0.245 28.502 28.738 0.014 0.000 0.915 15 Q HN 0.881 nan 8.270 nan 0.000 0.440 16 I N -4.725 115.920 120.570 0.126 0.000 3.684 16 I HA 0.317 4.499 4.170 0.019 0.000 0.304 16 I C 0.980 177.241 176.117 0.241 0.000 1.278 16 I CA 0.754 62.199 61.300 0.242 0.000 1.272 16 I CB 0.289 38.303 38.000 0.024 0.000 1.029 16 I HN 0.165 nan 8.210 nan 0.000 0.458 17 G N 1.339 110.226 108.800 0.146 0.000 2.192 17 G HA2 -0.144 3.828 3.960 0.019 0.000 0.193 17 G HA3 -0.144 3.828 3.960 0.019 0.000 0.193 17 G C -0.217 174.755 174.900 0.119 0.000 0.999 17 G CA -0.466 44.700 45.100 0.109 0.000 0.659 17 G HN 0.196 nan 8.290 nan 0.000 0.503 18 L N 0.943 122.248 121.223 0.136 0.000 2.453 18 L HA 0.415 4.767 4.340 0.019 0.000 0.272 18 L C 1.514 178.460 176.870 0.125 0.000 1.182 18 L CA 0.446 55.404 54.840 0.197 0.000 0.858 18 L CB 0.828 42.974 42.059 0.145 0.000 1.120 18 L HN -0.021 nan 8.230 nan 0.000 0.474 19 K N 1.869 122.387 120.400 0.197 0.000 2.353 19 K HA 0.231 4.563 4.320 0.019 0.000 0.195 19 K C -0.391 175.976 176.600 -0.388 0.000 1.031 19 K CA 0.128 56.386 56.287 -0.049 0.000 1.079 19 K CB 0.251 32.740 32.500 -0.018 0.000 0.857 19 K HN 0.610 nan 8.250 nan 0.000 0.535 20 H N -0.482 118.518 119.070 -0.117 0.000 2.996 20 H HA 0.314 4.882 4.556 0.019 0.000 0.368 20 H C -0.416 174.582 175.328 -0.551 0.000 1.185 20 H CA -0.951 54.814 56.048 -0.472 0.000 1.160 20 H CB 1.307 30.614 29.762 -0.757 0.000 1.820 20 H HN 0.054 nan 8.280 nan 0.000 0.547 21 H N 0.397 119.175 119.070 -0.487 0.000 2.865 21 H HA 0.513 5.080 4.556 0.019 0.000 0.372 21 H C -1.488 173.512 175.328 -0.548 0.000 1.173 21 H CA -0.960 54.838 56.048 -0.416 0.000 1.147 21 H CB 1.331 30.991 29.762 -0.170 0.000 1.805 21 H HN 0.358 nan 8.280 nan 0.000 0.553 22 F N 0.343 120.246 119.950 -0.079 0.000 2.458 22 F HA 0.714 5.252 4.527 0.019 0.000 0.330 22 F C 0.259 176.076 175.800 0.029 0.000 1.082 22 F CA -0.328 57.623 58.000 -0.081 0.000 0.995 22 F CB 2.176 41.153 39.000 -0.039 0.000 1.170 22 F HN 0.899 nan 8.300 nan 0.000 0.478 23 A N 1.131 124.078 122.820 0.212 0.000 2.612 23 A HA 0.825 5.156 4.320 0.019 0.000 0.293 23 A C -2.055 175.699 177.584 0.284 0.000 1.075 23 A CA -0.738 51.445 52.037 0.243 0.000 0.680 23 A CB 1.568 20.731 19.000 0.273 0.000 1.279 23 A HN 0.491 nan 8.150 nan 0.000 0.411 24 V N 1.269 121.309 119.914 0.209 0.000 2.482 24 V HA 0.641 4.773 4.120 0.019 0.000 0.295 24 V C 0.661 176.826 176.094 0.118 0.000 1.026 24 V CA -0.277 62.114 62.300 0.153 0.000 0.856 24 V CB 1.095 32.976 31.823 0.098 0.000 1.001 24 V HN 1.595 nan 8.190 nan 0.000 0.424 25 A N 3.467 126.334 122.820 0.079 0.000 2.466 25 A HA 0.776 5.107 4.320 0.019 0.000 0.238 25 A C 0.651 178.277 177.584 0.070 0.000 1.074 25 A CA 0.684 52.755 52.037 0.057 0.000 0.774 25 A CB 0.395 19.384 19.000 -0.018 0.000 1.015 25 A HN 1.513 nan 8.150 nan 0.000 0.498 26 G N 0.233 109.091 108.800 0.096 0.000 2.667 26 G HA2 0.449 4.421 3.960 0.019 0.000 0.294 26 G HA3 0.449 4.421 3.960 0.019 0.000 0.294 26 G C -0.004 174.975 174.900 0.131 0.000 1.467 26 G CA 0.270 45.455 45.100 0.141 0.000 0.852 26 G HN 0.714 nan 8.290 nan 0.000 0.521 27 D N -0.120 120.334 120.400 0.091 0.000 2.190 27 D HA -0.213 4.438 4.640 0.019 0.000 0.200 27 D C 1.221 177.528 176.300 0.012 0.000 0.992 27 D CA 1.390 55.385 54.000 -0.009 0.000 0.854 27 D CB -0.190 40.535 40.800 -0.124 0.000 0.936 27 D HN 0.394 nan 8.370 nan 0.000 0.462 28 Y N 0.938 121.331 120.300 0.156 0.000 2.616 28 Y HA 0.002 4.567 4.550 0.025 0.000 0.296 28 Y C 1.488 177.438 175.900 0.082 0.000 1.154 28 Y CA 1.139 59.302 58.100 0.104 0.000 1.325 28 Y CB -0.429 38.102 38.460 0.118 0.000 1.007 28 Y HN 0.243 nan 8.280 nan 0.000 0.542 29 N N -1.466 117.362 118.700 0.214 0.000 2.159 29 N HA 0.040 4.792 4.740 0.019 0.000 0.217 29 N C 0.826 176.400 175.510 0.107 0.000 1.223 29 N CA 0.190 53.329 53.050 0.148 0.000 0.896 29 N CB -0.857 37.716 38.487 0.144 0.000 1.064 29 N HN 0.256 nan 8.380 nan 0.000 0.518 30 L N -0.103 121.173 121.223 0.088 0.000 2.056 30 L HA -0.005 4.346 4.340 0.019 0.000 0.207 30 L C 1.917 178.821 176.870 0.057 0.000 1.078 30 L CA 0.913 55.790 54.840 0.061 0.000 0.749 30 L CB -0.417 41.662 42.059 0.033 0.000 0.901 30 L HN 0.008 nan 8.230 nan 0.000 0.433 31 V N 0.086 120.032 119.914 0.053 0.000 2.343 31 V HA -0.277 3.855 4.120 0.019 0.000 0.247 31 V C 2.439 178.563 176.094 0.051 0.000 1.051 31 V CA 1.563 63.891 62.300 0.045 0.000 1.036 31 V CB -0.423 31.424 31.823 0.040 0.000 0.654 31 V HN 0.317 nan 8.190 nan 0.000 0.451 32 L N -0.109 121.149 121.223 0.059 0.000 2.012 32 L HA -0.182 4.170 4.340 0.019 0.000 0.210 32 L C 2.215 179.122 176.870 0.062 0.000 1.073 32 L CA 1.966 56.838 54.840 0.053 0.000 0.748 32 L CB -0.579 41.512 42.059 0.053 0.000 0.891 32 L HN 0.214 nan 8.230 nan 0.000 0.431 33 L N -0.760 120.515 121.223 0.087 0.000 2.046 33 L HA -0.226 4.125 4.340 0.019 0.000 0.208 33 L C 2.302 179.237 176.870 0.108 0.000 1.077 33 L CA 1.325 56.239 54.840 0.124 0.000 0.747 33 L CB -0.976 41.177 42.059 0.156 0.000 0.896 33 L HN 0.299 nan 8.230 nan 0.000 0.432 34 D N 0.111 120.557 120.400 0.076 0.000 2.116 34 D HA -0.194 4.458 4.640 0.019 0.000 0.193 34 D C 1.989 178.319 176.300 0.049 0.000 0.998 34 D CA 1.166 55.201 54.000 0.058 0.000 0.836 34 D CB -0.352 40.472 40.800 0.039 0.000 0.951 34 D HN 0.326 nan 8.370 nan 0.000 0.449 35 N N 0.331 119.057 118.700 0.043 0.000 2.120 35 N HA -0.094 4.658 4.740 0.019 0.000 0.188 35 N C 2.151 177.679 175.510 0.030 0.000 1.024 35 N CA 0.556 53.626 53.050 0.033 0.000 0.852 35 N CB -0.173 38.334 38.487 0.035 0.000 1.003 35 N HN 0.220 nan 8.380 nan 0.000 0.424 36 L N 1.150 122.391 121.223 0.030 0.000 2.079 36 L HA -0.135 4.217 4.340 0.019 0.000 0.210 36 L C 2.303 179.219 176.870 0.077 0.000 1.081 36 L CA 0.783 55.627 54.840 0.005 0.000 0.752 36 L CB -0.399 41.622 42.059 -0.062 0.000 0.896 36 L HN 0.143 nan 8.230 nan 0.000 0.433 37 L N -0.573 120.710 121.223 0.099 0.000 2.275 37 L HA -0.199 4.153 4.340 0.019 0.000 0.215 37 L C 2.383 179.277 176.870 0.040 0.000 1.119 37 L CA 0.742 55.631 54.840 0.082 0.000 0.790 37 L CB -0.285 41.822 42.059 0.081 0.000 0.919 37 L HN 0.298 nan 8.230 nan 0.000 0.443 38 L N -0.704 120.534 121.223 0.026 0.000 2.191 38 L HA -0.153 4.199 4.340 0.019 0.000 0.212 38 L C 1.215 178.082 176.870 -0.006 0.000 1.103 38 L CA 0.448 55.290 54.840 0.002 0.000 0.769 38 L CB -0.487 41.565 42.059 -0.011 0.000 0.908 38 L HN 0.305 nan 8.230 nan 0.000 0.438 39 N N 1.145 119.848 118.700 0.006 0.000 2.402 39 N HA -0.011 4.740 4.740 0.019 0.000 0.252 39 N C 0.401 175.909 175.510 -0.003 0.000 1.118 39 N CA 0.094 53.145 53.050 0.001 0.000 0.945 39 N CB 0.898 39.390 38.487 0.009 0.000 1.147 39 N HN 0.012 nan 8.380 nan 0.000 0.495 40 K N 2.232 122.622 120.400 -0.015 0.000 2.458 40 K HA 0.120 4.451 4.320 0.019 0.000 0.194 40 K C 0.374 176.950 176.600 -0.040 0.000 1.024 40 K CA 0.040 56.311 56.287 -0.027 0.000 1.108 40 K CB 0.197 32.681 32.500 -0.026 0.000 0.846 40 K HN 0.490 nan 8.250 nan 0.000 0.518 41 N N 1.201 119.880 118.700 -0.034 0.000 2.461 41 N HA 0.026 4.778 4.740 0.019 0.000 0.188 41 N C 0.638 176.106 175.510 -0.071 0.000 1.134 41 N CA 0.289 53.312 53.050 -0.045 0.000 0.878 41 N CB 0.211 38.683 38.487 -0.025 0.000 0.972 41 N HN 0.394 nan 8.380 nan 0.000 0.456 42 M N -1.576 117.978 119.600 -0.077 0.000 2.575 42 M HA 0.495 4.987 4.480 0.019 0.000 0.284 42 M C -1.519 174.676 176.300 -0.175 0.000 1.253 42 M CA -0.803 54.415 55.300 -0.136 0.000 0.861 42 M CB 2.559 35.133 32.600 -0.043 0.000 1.733 42 M HN -0.311 nan 8.290 nan 0.000 0.462 43 E N 1.185 121.184 120.200 -0.334 0.000 2.214 43 E HA 0.338 4.700 4.350 0.019 0.000 0.274 43 E C -1.449 174.840 176.600 -0.518 0.000 0.977 43 E CA -0.755 55.449 56.400 -0.326 0.000 0.827 43 E CB 2.303 31.831 29.700 -0.287 0.000 1.130 43 E HN 0.619 nan 8.360 nan 0.000 0.394 44 Q N 2.212 121.670 119.800 -0.570 0.000 2.331 44 Q HA 0.311 4.663 4.340 0.019 0.000 0.257 44 Q C -1.392 174.049 176.000 -0.932 0.000 0.957 44 Q CA -0.514 54.728 55.803 -0.936 0.000 0.923 44 Q CB 1.006 29.407 28.738 -0.560 0.000 1.212 44 Q HN 0.268 nan 8.270 nan 0.000 0.443 45 V N 5.241 124.600 119.914 -0.925 0.000 2.435 45 V HA 0.346 4.477 4.120 0.019 0.000 0.290 45 V C -0.903 174.874 176.094 -0.529 0.000 1.030 45 V CA -0.649 61.241 62.300 -0.683 0.000 0.881 45 V CB 0.770 32.214 31.823 -0.632 0.000 0.983 45 V HN 0.660 nan 8.190 nan 0.000 0.445 46 Y N 2.224 122.567 120.300 0.071 0.000 2.419 46 Y HA 0.659 5.220 4.550 0.019 0.000 0.328 46 Y C 0.455 176.426 175.900 0.119 0.000 1.162 46 Y CA -0.778 57.371 58.100 0.082 0.000 1.174 46 Y CB 1.433 39.911 38.460 0.030 0.000 1.228 46 Y HN 0.567 nan 8.280 nan 0.000 0.473 47 C N -0.006 119.448 119.300 0.257 0.000 2.719 47 C HA 0.355 4.827 4.460 0.019 0.000 0.327 47 C C 1.454 176.480 174.990 0.060 0.000 1.238 47 C CA -0.669 58.429 59.018 0.133 0.000 1.727 47 C CB 1.526 29.363 27.740 0.163 0.000 2.256 47 C HN 1.107 nan 8.230 nan 0.000 0.489 48 C N 1.467 120.759 119.300 -0.014 0.000 2.476 48 C HA 0.015 4.487 4.460 0.019 0.000 0.278 48 C C 0.975 175.971 174.990 0.010 0.000 1.274 48 C CA 0.965 59.969 59.018 -0.023 0.000 1.713 48 C CB -1.482 26.218 27.740 -0.068 0.000 2.039 48 C HN 0.998 nan 8.230 nan 0.000 0.484 49 N N -0.630 118.082 118.700 0.020 0.000 2.774 49 N HA 0.278 5.029 4.740 0.019 0.000 0.264 49 N C -0.361 175.169 175.510 0.033 0.000 1.415 49 N CA -0.592 52.476 53.050 0.029 0.000 0.815 49 N CB 0.454 38.960 38.487 0.033 0.000 1.514 49 N HN -0.087 nan 8.380 nan 0.000 0.523 50 E N -0.531 119.681 120.200 0.020 0.000 2.158 50 E HA 0.067 4.429 4.350 0.019 0.000 0.191 50 E C 1.382 177.969 176.600 -0.021 0.000 0.982 50 E CA 0.376 56.778 56.400 0.005 0.000 0.823 50 E CB -0.142 29.547 29.700 -0.018 0.000 0.766 50 E HN 0.514 nan 8.360 nan 0.000 0.468 51 L N 1.082 122.298 121.223 -0.012 0.000 2.017 51 L HA -0.147 4.204 4.340 0.019 0.000 0.208 51 L C 1.340 178.190 176.870 -0.034 0.000 1.073 51 L CA 1.749 56.557 54.840 -0.053 0.000 0.745 51 L CB -0.400 41.686 42.059 0.046 0.000 0.894 51 L HN 0.022 nan 8.230 nan 0.000 0.432 52 N N -1.073 117.664 118.700 0.062 0.000 2.188 52 N HA -0.199 4.553 4.740 0.019 0.000 0.184 52 N C 2.032 177.578 175.510 0.060 0.000 1.018 52 N CA 1.420 54.532 53.050 0.103 0.000 0.858 52 N CB -1.082 37.442 38.487 0.061 0.000 0.989 52 N HN 0.550 nan 8.380 nan 0.000 0.426 53 C N 0.565 119.887 119.300 0.037 0.000 2.413 53 C HA -0.028 4.444 4.460 0.019 0.000 0.277 53 C C 2.764 177.736 174.990 -0.030 0.000 1.228 53 C CA 1.425 60.470 59.018 0.044 0.000 1.731 53 C CB -1.298 26.494 27.740 0.086 0.000 2.042 53 C HN 0.517 nan 8.230 nan 0.000 0.468 54 G N -0.715 108.043 108.800 -0.069 0.000 2.446 54 G HA2 -0.207 3.764 3.960 0.019 0.000 0.217 54 G HA3 -0.207 3.764 3.960 0.019 0.000 0.217 54 G C 1.342 176.173 174.900 -0.115 0.000 1.168 54 G CA 1.013 46.034 45.100 -0.132 0.000 0.771 54 G HN 0.496 nan 8.290 nan 0.000 0.551 55 F N 1.678 121.617 119.950 -0.017 0.000 2.325 55 F HA 0.055 4.594 4.527 0.022 0.000 0.299 55 F C 2.989 178.718 175.800 -0.117 0.000 1.090 55 F CA 0.821 58.819 58.000 -0.003 0.000 1.392 55 F CB -0.381 38.630 39.000 0.019 0.000 1.053 55 F HN 0.088 nan 8.300 nan 0.000 0.521 56 S N 0.023 115.690 115.700 -0.055 0.000 2.368 56 S HA -0.158 4.324 4.470 0.019 0.000 0.224 56 S C 2.430 176.605 174.600 -0.709 0.000 1.029 56 S CA 1.065 59.026 58.200 -0.398 0.000 0.988 56 S CB -0.679 62.225 63.200 -0.493 0.000 0.838 56 S HN 0.348 nan 8.310 nan 0.000 0.462 57 A N 1.564 124.040 122.820 -0.573 0.000 1.933 57 A HA -0.148 4.184 4.320 0.019 0.000 0.218 57 A C 2.094 179.693 177.584 0.025 0.000 1.175 57 A CA 1.444 53.337 52.037 -0.241 0.000 0.628 57 A CB -0.530 18.457 19.000 -0.022 0.000 0.814 57 A HN 0.445 nan 8.150 nan 0.000 0.444 58 E N -0.124 120.127 120.200 0.086 0.000 2.058 58 E HA -0.170 4.191 4.350 0.019 0.000 0.194 58 E C 2.179 178.925 176.600 0.243 0.000 0.997 58 E CA 1.438 57.969 56.400 0.218 0.000 0.801 58 E CB -0.507 29.430 29.700 0.396 0.000 0.746 58 E HN 0.503 nan 8.360 nan 0.000 0.450 59 G N -0.262 108.643 108.800 0.175 0.000 2.418 59 G HA2 -0.300 3.672 3.960 0.019 0.000 0.217 59 G HA3 -0.300 3.672 3.960 0.019 0.000 0.217 59 G C 1.550 176.572 174.900 0.202 0.000 1.158 59 G CA 0.887 46.089 45.100 0.169 0.000 0.771 59 G HN 0.371 nan 8.290 nan 0.000 0.545 60 Y N 1.895 122.191 120.300 -0.007 0.000 2.181 60 Y HA -0.027 4.535 4.550 0.019 0.000 0.288 60 Y C 2.954 178.885 175.900 0.052 0.000 1.146 60 Y CA 1.454 59.568 58.100 0.023 0.000 1.164 60 Y CB -0.207 38.349 38.460 0.160 0.000 0.982 60 Y HN 0.252 nan 8.280 nan 0.000 0.515 61 A N 0.301 123.271 122.820 0.250 0.000 1.978 61 A HA -0.211 4.121 4.320 0.019 0.000 0.220 61 A C 2.222 179.857 177.584 0.085 0.000 1.170 61 A CA 1.763 53.891 52.037 0.153 0.000 0.636 61 A CB -0.570 18.525 19.000 0.158 0.000 0.810 61 A HN 0.546 nan 8.150 nan 0.000 0.448 62 R N -0.656 119.931 120.500 0.145 0.000 2.092 62 R HA -0.021 4.330 4.340 0.019 0.000 0.231 62 R C 2.423 178.795 176.300 0.119 0.000 1.119 62 R CA 1.176 57.394 56.100 0.197 0.000 0.970 62 R CB -0.350 30.163 30.300 0.354 0.000 0.864 62 R HN 0.516 nan 8.270 nan 0.000 0.440 63 A N 0.828 123.588 122.820 -0.101 0.000 1.898 63 A HA -0.058 4.274 4.320 0.019 0.000 0.214 63 A C 1.579 178.958 177.584 -0.343 0.000 1.183 63 A CA 1.101 52.857 52.037 -0.469 0.000 0.622 63 A CB 0.155 18.589 19.000 -0.944 0.000 0.824 63 A HN 0.005 nan 8.150 nan 0.000 0.444 64 K N -2.115 118.079 120.400 -0.343 0.000 2.373 64 K HA 0.284 4.616 4.320 0.019 0.000 0.200 64 K C 1.159 177.704 176.600 -0.090 0.000 1.054 64 K CA 0.821 56.954 56.287 -0.257 0.000 1.065 64 K CB 0.734 32.990 32.500 -0.407 0.000 0.886 64 K HN 0.719 nan 8.250 nan 0.000 0.546 65 G N 0.772 109.549 108.800 -0.039 0.000 2.284 65 G HA2 -0.181 3.790 3.960 0.019 0.000 0.216 65 G HA3 -0.181 3.790 3.960 0.019 0.000 0.216 65 G C 0.195 175.128 174.900 0.055 0.000 1.009 65 G CA 0.065 45.172 45.100 0.011 0.000 0.625 65 G HN 0.640 nan 8.290 nan 0.000 0.501 66 A N -0.986 121.894 122.820 0.100 0.000 2.610 66 A HA 1.139 5.471 4.320 0.019 0.000 0.291 66 A C -0.341 177.393 177.584 0.250 0.000 1.086 66 A CA 0.667 52.784 52.037 0.133 0.000 0.677 66 A CB 0.891 19.952 19.000 0.101 0.000 1.278 66 A HN 2.282 nan 8.150 nan 0.000 0.414 67 A N -0.886 122.065 122.820 0.217 0.000 2.586 67 A HA 1.024 5.356 4.320 0.019 0.000 0.290 67 A C -0.717 176.963 177.584 0.159 0.000 1.086 67 A CA 0.037 52.236 52.037 0.269 0.000 0.665 67 A CB 0.683 19.889 19.000 0.344 0.000 1.279 67 A HN 2.671 nan 8.150 nan 0.000 0.423 68 A N -0.512 122.404 122.820 0.161 0.000 2.486 68 A HA 0.973 5.304 4.320 0.019 0.000 0.300 68 A C -0.435 177.265 177.584 0.194 0.000 1.048 68 A CA 0.060 52.174 52.037 0.129 0.000 0.696 68 A CB 1.427 20.467 19.000 0.068 0.000 1.278 68 A HN 2.560 nan 8.150 nan 0.000 0.405 69 A N 0.993 123.899 122.820 0.144 0.000 2.393 69 A HA 0.721 5.052 4.320 0.019 0.000 0.306 69 A C -1.138 176.519 177.584 0.121 0.000 1.050 69 A CA -0.482 51.653 52.037 0.163 0.000 0.724 69 A CB 1.443 20.512 19.000 0.115 0.000 1.248 69 A HN 1.380 nan 8.150 nan 0.000 0.424 70 V N 3.171 123.172 119.914 0.145 0.000 2.409 70 V HA 0.643 4.774 4.120 0.019 0.000 0.291 70 V C 0.092 176.253 176.094 0.111 0.000 1.020 70 V CA -0.376 61.992 62.300 0.113 0.000 0.848 70 V CB 0.997 32.901 31.823 0.135 0.000 0.990 70 V HN 1.171 nan 8.190 nan 0.000 0.430 71 V N 1.552 121.514 119.914 0.079 0.000 3.158 71 V HA 0.777 4.909 4.120 0.019 0.000 0.311 71 V C -0.193 175.951 176.094 0.084 0.000 1.181 71 V CA -0.621 61.720 62.300 0.070 0.000 1.054 71 V CB 1.992 33.829 31.823 0.024 0.000 1.085 71 V HN 0.671 nan 8.190 nan 0.000 0.446 72 T N -0.140 114.468 114.554 0.088 0.000 2.902 72 T HA 0.474 4.836 4.350 0.019 0.000 0.280 72 T C -0.851 173.932 174.700 0.138 0.000 0.992 72 T CA -0.163 62.041 62.100 0.173 0.000 1.015 72 T CB 0.640 69.644 68.868 0.225 0.000 1.044 72 T HN 0.770 nan 8.240 nan 0.000 0.520 73 Y N 2.932 123.283 120.300 0.085 0.000 2.620 73 Y HA 0.258 4.819 4.550 0.017 0.000 0.330 73 Y C 1.593 177.470 175.900 -0.039 0.000 1.186 73 Y CA 1.704 59.759 58.100 -0.075 0.000 1.467 73 Y CB -0.032 38.176 38.460 -0.419 0.000 1.262 73 Y HN 0.966 nan 8.280 nan 0.000 0.550 74 S N 1.955 117.277 115.700 -0.629 0.000 3.686 74 S HA -0.333 4.149 4.470 0.019 0.000 0.247 74 S C 1.474 175.942 174.600 -0.219 0.000 1.674 74 S CA 2.762 60.705 58.200 -0.427 0.000 3.746 74 S CB -1.908 61.183 63.200 -0.182 0.000 0.692 74 S HN 1.426 nan 8.310 nan 0.000 0.466 75 V N 0.949 120.763 119.914 -0.166 0.000 2.490 75 V HA 0.249 4.381 4.120 0.019 0.000 0.250 75 V C 2.392 178.386 176.094 -0.165 0.000 1.061 75 V CA 2.586 64.781 62.300 -0.175 0.000 1.064 75 V CB -1.536 30.118 31.823 -0.282 0.000 0.670 75 V HN 0.905 nan 8.190 nan 0.000 0.461 76 G N -0.467 108.235 108.800 -0.164 0.000 2.441 76 G HA2 0.143 4.115 3.960 0.019 0.000 0.212 76 G HA3 0.143 4.115 3.960 0.019 0.000 0.212 76 G C 1.671 176.466 174.900 -0.173 0.000 1.164 76 G CA 0.779 45.810 45.100 -0.116 0.000 0.811 76 G HN 0.794 nan 8.290 nan 0.000 0.535 77 A N 0.378 123.033 122.820 -0.276 0.000 1.929 77 A HA 0.198 4.530 4.320 0.019 0.000 0.216 77 A C 2.299 179.381 177.584 -0.837 0.000 1.176 77 A CA 1.015 52.767 52.037 -0.475 0.000 0.628 77 A CB -0.335 18.374 19.000 -0.484 0.000 0.816 77 A HN 0.264 nan 8.150 nan 0.000 0.444 78 L N 0.814 121.646 121.223 -0.652 0.000 2.083 78 L HA -0.160 4.191 4.340 0.019 0.000 0.209 78 L C 2.976 179.711 176.870 -0.225 0.000 1.083 78 L CA 2.319 56.838 54.840 -0.534 0.000 0.752 78 L CB -0.604 41.325 42.059 -0.217 0.000 0.899 78 L HN 0.567 nan 8.230 nan 0.000 0.433 79 S N -1.083 114.531 115.700 -0.143 0.000 2.371 79 S HA -0.093 4.389 4.470 0.019 0.000 0.224 79 S C 2.153 176.732 174.600 -0.034 0.000 1.029 79 S CA 0.662 58.842 58.200 -0.033 0.000 0.978 79 S CB -0.778 62.415 63.200 -0.012 0.000 0.833 79 S HN 0.311 nan 8.310 nan 0.000 0.466 80 A N 1.342 124.106 122.820 -0.092 0.000 2.019 80 A HA 0.071 4.403 4.320 0.019 0.000 0.219 80 A C 1.829 179.452 177.584 0.065 0.000 1.164 80 A CA 1.182 53.183 52.037 -0.060 0.000 0.644 80 A CB -1.043 17.926 19.000 -0.051 0.000 0.805 80 A HN 0.467 nan 8.150 nan 0.000 0.449 81 F N 0.606 120.541 119.950 -0.026 0.000 2.154 81 F HA -0.191 4.351 4.527 0.025 0.000 0.301 81 F C 2.169 177.974 175.800 0.008 0.000 1.087 81 F CA 1.198 59.189 58.000 -0.015 0.000 1.274 81 F CB -0.981 38.020 39.000 0.001 0.000 1.009 81 F HN 0.329 nan 8.300 nan 0.000 0.485 82 D N 0.016 120.557 120.400 0.235 0.000 2.117 82 D HA -0.133 4.519 4.640 0.019 0.000 0.197 82 D C 2.245 178.623 176.300 0.130 0.000 0.987 82 D CA 1.349 55.541 54.000 0.319 0.000 0.829 82 D CB -0.145 40.855 40.800 0.334 0.000 0.961 82 D HN 0.192 nan 8.370 nan 0.000 0.460 83 A N 0.504 123.142 122.820 -0.304 0.000 1.929 83 A HA -0.084 4.247 4.320 0.019 0.000 0.216 83 A C 2.249 179.627 177.584 -0.344 0.000 1.176 83 A CA 0.665 52.251 52.037 -0.750 0.000 0.628 83 A CB -0.376 18.020 19.000 -1.008 0.000 0.816 83 A HN 0.241 nan 8.150 nan 0.000 0.444 84 I N 0.096 120.565 120.570 -0.167 0.000 2.252 84 I HA -0.149 4.033 4.170 0.019 0.000 0.245 84 I C 2.682 178.667 176.117 -0.221 0.000 1.102 84 I CA 1.395 62.633 61.300 -0.104 0.000 1.385 84 I CB -1.938 36.085 38.000 0.038 0.000 1.064 84 I HN 0.338 nan 8.210 nan 0.000 0.414 85 G N 0.830 109.448 108.800 -0.304 0.000 2.440 85 G HA2 -0.226 3.745 3.960 0.019 0.000 0.218 85 G HA3 -0.226 3.745 3.960 0.019 0.000 0.218 85 G C 1.760 175.818 174.900 -1.404 0.000 1.154 85 G CA 0.956 45.681 45.100 -0.625 0.000 0.767 85 G HN 0.473 nan 8.290 nan 0.000 0.552 86 G N 1.104 108.917 108.800 -1.645 0.000 2.440 86 G HA2 0.009 3.981 3.960 0.019 0.000 0.218 86 G HA3 0.009 3.981 3.960 0.019 0.000 0.218 86 G C 2.059 176.647 174.900 -0.521 0.000 1.154 86 G CA 1.573 45.728 45.100 -1.574 0.000 0.767 86 G HN 0.679 nan 8.290 nan 0.000 0.552 87 A N -0.286 122.370 122.820 -0.274 0.000 1.933 87 A HA -0.023 4.308 4.320 0.019 0.000 0.218 87 A C 2.203 179.724 177.584 -0.105 0.000 1.175 87 A CA 1.663 53.642 52.037 -0.096 0.000 0.628 87 A CB -0.627 18.351 19.000 -0.037 0.000 0.814 87 A HN 0.442 nan 8.150 nan 0.000 0.444 88 Y N 0.523 120.676 120.300 -0.245 0.000 2.145 88 Y HA -0.124 4.445 4.550 0.032 0.000 0.286 88 Y C 2.709 178.523 175.900 -0.144 0.000 1.145 88 Y CA 1.321 59.314 58.100 -0.179 0.000 1.148 88 Y CB -0.489 37.857 38.460 -0.191 0.000 0.981 88 Y HN 0.311 nan 8.280 nan 0.000 0.507 89 A N -0.261 122.568 122.820 0.015 0.000 1.972 89 A HA -0.132 4.200 4.320 0.019 0.000 0.219 89 A C 1.768 179.367 177.584 0.025 0.000 1.169 89 A CA 1.825 53.918 52.037 0.093 0.000 0.635 89 A CB -0.366 18.766 19.000 0.219 0.000 0.810 89 A HN 0.495 nan 8.150 nan 0.000 0.446 90 E N 0.151 120.333 120.200 -0.031 0.000 2.465 90 E HA 0.047 4.409 4.350 0.019 0.000 0.195 90 E C -0.562 176.019 176.600 -0.031 0.000 1.028 90 E CA -0.232 56.158 56.400 -0.015 0.000 0.899 90 E CB -0.161 29.538 29.700 -0.001 0.000 1.032 90 E HN 0.583 nan 8.360 nan 0.000 0.468 91 N N 0.730 119.373 118.700 -0.095 0.000 2.738 91 N HA -0.199 4.553 4.740 0.019 0.000 0.249 91 N C -0.747 174.712 175.510 -0.084 0.000 1.047 91 N CA 0.642 53.615 53.050 -0.129 0.000 0.707 91 N CB -1.581 36.844 38.487 -0.104 0.000 0.937 91 N HN 0.215 nan 8.380 nan 0.000 0.545 92 L N 0.393 121.577 121.223 -0.064 0.000 2.362 92 L HA 0.463 4.815 4.340 0.019 0.000 0.275 92 L C -2.070 174.784 176.870 -0.026 0.000 0.998 92 L CA -1.815 53.016 54.840 -0.015 0.000 0.820 92 L CB 2.102 44.191 42.059 0.049 0.000 1.270 92 L HN -0.218 nan 8.230 nan 0.000 0.415 93 P HA 0.105 nan 4.420 nan 0.000 0.252 93 P C -0.633 176.682 177.300 0.025 0.000 1.727 93 P CA -0.053 63.039 63.100 -0.014 0.000 1.134 93 P CB 0.296 31.983 31.700 -0.021 0.000 1.876 94 V N 5.347 125.278 119.914 0.027 0.000 2.394 94 V HA 0.296 4.428 4.120 0.019 0.000 0.282 94 V C 0.693 176.813 176.094 0.043 0.000 1.031 94 V CA -0.579 61.753 62.300 0.053 0.000 0.881 94 V CB 1.430 33.285 31.823 0.054 0.000 0.982 94 V HN 0.283 nan 8.190 nan 0.000 0.451 95 I N 5.991 126.589 120.570 0.046 0.000 2.297 95 I HA 0.282 4.464 4.170 0.019 0.000 0.291 95 I C -0.295 175.848 176.117 0.042 0.000 1.033 95 I CA -0.315 61.003 61.300 0.030 0.000 1.253 95 I CB 1.214 39.217 38.000 0.006 0.000 1.396 95 I HN 0.423 nan 8.210 nan 0.000 0.476 96 L N 8.983 130.242 121.223 0.060 0.000 2.265 96 L HA 0.511 4.862 4.340 0.019 0.000 0.288 96 L C -0.670 176.185 176.870 -0.026 0.000 1.058 96 L CA 0.167 55.050 54.840 0.072 0.000 0.809 96 L CB 0.550 42.719 42.059 0.182 0.000 1.179 96 L HN 0.388 nan 8.230 nan 0.000 0.429 97 I N 4.427 124.973 120.570 -0.039 0.000 2.382 97 I HA 0.386 4.568 4.170 0.019 0.000 0.286 97 I C -0.006 176.067 176.117 -0.072 0.000 1.002 97 I CA 0.010 61.244 61.300 -0.111 0.000 1.135 97 I CB 1.728 39.685 38.000 -0.073 0.000 1.288 97 I HN 0.579 nan 8.210 nan 0.000 0.448 98 S N 3.955 119.571 115.700 -0.139 0.000 2.475 98 S HA 0.767 5.249 4.470 0.019 0.000 0.298 98 S C 0.265 174.879 174.600 0.023 0.000 1.119 98 S CA -0.606 57.583 58.200 -0.018 0.000 1.085 98 S CB 1.038 64.259 63.200 0.036 0.000 1.028 98 S HN 0.782 nan 8.310 nan 0.000 0.489 99 G N 2.079 110.936 108.800 0.096 0.000 2.594 99 G HA2 0.585 4.556 3.960 0.019 0.000 0.243 99 G HA3 0.585 4.556 3.960 0.019 0.000 0.243 99 G C -0.206 174.756 174.900 0.104 0.000 1.229 99 G CA 0.135 45.312 45.100 0.127 0.000 0.843 99 G HN 1.147 nan 8.290 nan 0.000 0.578 100 A N 1.571 124.370 122.820 -0.035 0.000 2.588 100 A HA 0.868 5.200 4.320 0.019 0.000 0.290 100 A C -2.972 174.327 177.584 -0.474 0.000 1.136 100 A CA -1.271 50.541 52.037 -0.376 0.000 0.681 100 A CB 1.126 20.055 19.000 -0.119 0.000 1.282 100 A HN 0.509 nan 8.150 nan 0.000 0.421 101 P HA 0.032 nan 4.420 nan 0.000 0.268 101 P C -0.332 176.891 177.300 -0.128 0.000 1.208 101 P CA -0.257 62.543 63.100 -0.501 0.000 0.777 101 P CB 0.357 31.546 31.700 -0.851 0.000 0.875 102 N N 2.808 121.493 118.700 -0.024 0.000 2.353 102 N HA -0.108 4.644 4.740 0.019 0.000 0.248 102 N C 0.988 176.513 175.510 0.024 0.000 1.240 102 N CA 0.247 53.314 53.050 0.029 0.000 0.862 102 N CB 0.307 38.814 38.487 0.034 0.000 1.086 102 N HN 0.356 nan 8.380 nan 0.000 0.453 103 N N 3.227 121.985 118.700 0.097 0.000 2.494 103 N HA -0.098 4.653 4.740 0.019 0.000 0.182 103 N C 0.390 175.973 175.510 0.122 0.000 1.076 103 N CA 0.754 53.908 53.050 0.173 0.000 0.908 103 N CB -0.294 38.284 38.487 0.152 0.000 0.967 103 N HN 0.468 nan 8.380 nan 0.000 0.449 104 N N 0.720 119.454 118.700 0.057 0.000 2.459 104 N HA -0.068 4.684 4.740 0.019 0.000 0.181 104 N C 0.029 175.530 175.510 -0.015 0.000 1.046 104 N CA 0.674 53.744 53.050 0.032 0.000 0.904 104 N CB 0.016 38.534 38.487 0.052 0.000 0.964 104 N HN 0.343 nan 8.380 nan 0.000 0.444 105 D N -0.050 120.311 120.400 -0.065 0.000 2.340 105 D HA -0.006 4.646 4.640 0.019 0.000 0.220 105 D C 0.301 176.466 176.300 -0.225 0.000 1.039 105 D CA 0.371 54.295 54.000 -0.127 0.000 0.866 105 D CB 0.092 40.803 40.800 -0.149 0.000 0.913 105 D HN 0.319 nan 8.370 nan 0.000 0.523 106 H N 0.503 119.530 119.070 -0.072 0.000 2.582 106 H HA 0.316 4.882 4.556 0.017 0.000 0.345 106 H C 1.043 176.320 175.328 -0.085 0.000 1.104 106 H CA 0.082 56.094 56.048 -0.060 0.000 1.390 106 H CB 1.209 30.854 29.762 -0.196 0.000 1.461 106 H HN -0.042 nan 8.280 nan 0.000 0.551 107 A N 2.103 124.952 122.820 0.049 0.000 2.745 107 A HA -0.186 4.146 4.320 0.019 0.000 0.296 107 A C 1.168 178.704 177.584 -0.081 0.000 1.500 107 A CA 1.090 53.121 52.037 -0.010 0.000 0.766 107 A CB -1.855 17.142 19.000 -0.005 0.000 1.030 107 A HN 0.883 nan 8.150 nan 0.000 0.489 108 A N -1.100 121.621 122.820 -0.165 0.000 2.600 108 A HA 0.611 4.943 4.320 0.019 0.000 0.252 108 A C 2.026 179.421 177.584 -0.314 0.000 1.200 108 A CA 1.244 53.068 52.037 -0.354 0.000 0.981 108 A CB -0.359 18.183 19.000 -0.764 0.000 1.207 108 A HN 2.609 nan 8.150 nan 0.000 0.577 109 G N 0.369 109.105 108.800 -0.108 0.000 2.273 109 G HA2 -0.264 3.708 3.960 0.019 0.000 0.280 109 G HA3 -0.264 3.708 3.960 0.019 0.000 0.280 109 G C -0.196 174.809 174.900 0.175 0.000 1.047 109 G CA 0.669 45.786 45.100 0.028 0.000 0.869 109 G HN 0.838 nan 8.290 nan 0.000 0.502 110 H N -1.321 117.799 119.070 0.082 0.000 2.459 110 H HA 0.484 5.052 4.556 0.019 0.000 0.332 110 H C -0.096 175.333 175.328 0.169 0.000 1.094 110 H CA -1.221 54.884 56.048 0.095 0.000 1.224 110 H CB 2.042 31.843 29.762 0.064 0.000 1.449 110 H HN 0.105 nan 8.280 nan 0.000 0.484 111 V N 5.832 125.897 119.914 0.251 0.000 2.439 111 V HA 0.211 4.343 4.120 0.019 0.000 0.282 111 V C 0.045 176.273 176.094 0.224 0.000 1.039 111 V CA -0.414 62.029 62.300 0.239 0.000 0.913 111 V CB 1.073 32.982 31.823 0.143 0.000 0.983 111 V HN 0.523 nan 8.190 nan 0.000 0.460 112 L N 4.466 125.860 121.223 0.285 0.000 2.341 112 L HA 0.579 4.931 4.340 0.019 0.000 0.267 112 L C 0.213 177.194 176.870 0.186 0.000 1.009 112 L CA -1.006 53.932 54.840 0.164 0.000 0.819 112 L CB 1.858 43.881 42.059 -0.059 0.000 1.323 112 L HN 0.774 nan 8.230 nan 0.000 0.425 113 H N 1.149 120.269 119.070 0.084 0.000 2.929 113 H HA -0.004 4.565 4.556 0.022 0.000 0.358 113 H C -0.057 175.385 175.328 0.190 0.000 1.111 113 H CA 0.359 56.426 56.048 0.032 0.000 1.409 113 H CB 0.461 30.107 29.762 -0.194 0.000 1.373 113 H HN 0.746 nan 8.280 nan 0.000 0.610 114 H N -1.412 117.800 119.070 0.236 0.000 3.882 114 H HA -0.179 4.388 4.556 0.018 0.000 0.165 114 H C 0.415 175.900 175.328 0.261 0.000 0.896 114 H CA 1.011 57.197 56.048 0.231 0.000 1.243 114 H CB -1.703 28.224 29.762 0.274 0.000 0.958 114 H HN 0.928 nan 8.280 nan 0.000 0.400 115 A N 0.099 123.163 122.820 0.406 0.000 2.452 115 A HA 0.698 5.030 4.320 0.019 0.000 0.285 115 A C 1.457 179.190 177.584 0.248 0.000 1.209 115 A CA -0.119 52.199 52.037 0.468 0.000 0.940 115 A CB 0.416 19.849 19.000 0.723 0.000 1.440 115 A HN 0.100 nan 8.150 nan 0.000 0.480 116 L N -0.152 121.138 121.223 0.111 0.000 2.554 116 L HA 0.236 4.587 4.340 0.019 0.000 0.226 116 L C 1.619 178.490 176.870 0.003 0.000 1.137 116 L CA 1.044 55.858 54.840 -0.043 0.000 0.863 116 L CB -0.178 41.725 42.059 -0.260 0.000 0.985 116 L HN 1.181 nan 8.230 nan 0.000 0.451 117 G N -0.373 108.465 108.800 0.063 0.000 2.179 117 G HA2 -0.218 3.754 3.960 0.019 0.000 0.220 117 G HA3 -0.218 3.754 3.960 0.019 0.000 0.220 117 G C 0.334 175.251 174.900 0.028 0.000 0.990 117 G CA -0.228 44.907 45.100 0.057 0.000 0.646 117 G HN 0.302 nan 8.290 nan 0.000 0.517 118 K N -0.462 119.927 120.400 -0.019 0.000 2.416 118 K HA 0.660 4.992 4.320 0.019 0.000 0.244 118 K C 1.430 177.957 176.600 -0.122 0.000 1.044 118 K CA 0.038 56.284 56.287 -0.069 0.000 0.972 118 K CB 0.794 33.222 32.500 -0.121 0.000 1.286 118 K HN 0.193 nan 8.250 nan 0.000 0.500 119 T N -2.361 112.096 114.554 -0.162 0.000 3.129 119 T HA 0.094 4.456 4.350 0.019 0.000 0.267 119 T C -0.413 174.058 174.700 -0.382 0.000 1.018 119 T CA -0.476 61.536 62.100 -0.146 0.000 0.903 119 T CB -0.377 68.490 68.868 -0.001 0.000 1.067 119 T HN 0.550 nan 8.240 nan 0.000 0.549 120 D N 0.332 120.382 120.400 -0.584 0.000 2.342 120 D HA 0.313 4.965 4.640 0.019 0.000 0.243 120 D C -0.970 174.866 176.300 -0.774 0.000 1.019 120 D CA -1.284 52.439 54.000 -0.462 0.000 0.864 120 D CB 0.895 41.631 40.800 -0.107 0.000 1.315 120 D HN 0.185 nan 8.370 nan 0.000 0.468 121 Y N -0.155 120.238 120.300 0.155 0.000 2.672 121 Y HA 0.136 4.699 4.550 0.021 0.000 0.272 121 Y C 1.041 177.066 175.900 0.208 0.000 1.055 121 Y CA -0.623 57.575 58.100 0.164 0.000 1.151 121 Y CB 0.141 38.604 38.460 0.006 0.000 1.190 121 Y HN 0.608 nan 8.280 nan 0.000 0.574 122 H N -2.195 117.032 119.070 0.261 0.000 2.551 122 H HA -0.001 4.551 4.556 -0.006 0.000 0.271 122 H C 1.394 176.813 175.328 0.152 0.000 0.984 122 H CA 0.295 56.471 56.048 0.212 0.000 1.164 122 H CB -0.489 29.378 29.762 0.176 0.000 1.437 122 H HN 0.558 nan 8.280 nan 0.000 0.550 123 Y N 1.588 121.832 120.300 -0.093 0.000 2.165 123 Y HA -0.191 4.360 4.550 0.001 0.000 0.286 123 Y C 2.590 178.531 175.900 0.069 0.000 1.155 123 Y CA 1.471 59.553 58.100 -0.029 0.000 1.164 123 Y CB -0.690 37.727 38.460 -0.073 0.000 0.978 123 Y HN 0.192 nan 8.280 nan 0.000 0.513 124 Q N 0.448 119.955 119.800 -0.488 0.000 2.050 124 Q HA -0.197 4.155 4.340 0.019 0.000 0.202 124 Q C 2.280 178.234 176.000 -0.077 0.000 0.980 124 Q CA 1.904 57.567 55.803 -0.233 0.000 0.840 124 Q CB -0.271 28.187 28.738 -0.467 0.000 0.898 124 Q HN 0.593 nan 8.270 nan 0.000 0.424 125 L N 1.216 122.424 121.223 -0.025 0.000 1.989 125 L HA -0.219 4.133 4.340 0.019 0.000 0.211 125 L C 2.060 178.852 176.870 -0.130 0.000 1.071 125 L CA 1.984 56.773 54.840 -0.085 0.000 0.749 125 L CB -0.531 41.620 42.059 0.152 0.000 0.890 125 L HN 0.208 nan 8.230 nan 0.000 0.431 126 E N -0.510 119.698 120.200 0.012 0.000 2.110 126 E HA -0.240 4.122 4.350 0.019 0.000 0.193 126 E C 2.224 178.786 176.600 -0.063 0.000 0.988 126 E CA 1.833 58.242 56.400 0.016 0.000 0.804 126 E CB -0.409 29.369 29.700 0.129 0.000 0.745 126 E HN 0.604 nan 8.360 nan 0.000 0.458 127 M N 0.250 119.819 119.600 -0.053 0.000 2.086 127 M HA -0.127 4.365 4.480 0.019 0.000 0.261 127 M C 2.383 178.420 176.300 -0.438 0.000 1.067 127 M CA 1.629 56.859 55.300 -0.118 0.000 1.116 127 M CB -0.326 32.338 32.600 0.108 0.000 1.348 127 M HN 0.060 nan 8.290 nan 0.000 0.407 128 A N 0.400 122.828 122.820 -0.653 0.000 1.978 128 A HA -0.185 4.147 4.320 0.019 0.000 0.220 128 A C 2.034 179.303 177.584 -0.525 0.000 1.170 128 A CA 1.671 53.142 52.037 -0.943 0.000 0.636 128 A CB -0.590 17.645 19.000 -1.276 0.000 0.810 128 A HN 0.451 nan 8.150 nan 0.000 0.448 129 K N 0.002 120.203 120.400 -0.332 0.000 2.280 129 K HA -0.095 4.237 4.320 0.019 0.000 0.202 129 K C 1.327 177.809 176.600 -0.196 0.000 1.047 129 K CA 1.129 57.301 56.287 -0.192 0.000 0.942 129 K CB -0.179 32.256 32.500 -0.108 0.000 0.739 129 K HN 0.492 nan 8.250 nan 0.000 0.457 130 N N 1.081 119.638 118.700 -0.238 0.000 2.396 130 N HA -0.077 4.675 4.740 0.019 0.000 0.180 130 N C 1.408 176.736 175.510 -0.304 0.000 1.028 130 N CA 1.097 54.015 53.050 -0.221 0.000 0.893 130 N CB 0.251 38.630 38.487 -0.180 0.000 0.967 130 N HN 0.387 nan 8.380 nan 0.000 0.440 131 I N -2.536 117.821 120.570 -0.356 0.000 3.994 131 I HA 0.256 4.438 4.170 0.019 0.000 0.323 131 I C -0.292 175.640 176.117 -0.308 0.000 1.501 131 I CA -0.467 60.586 61.300 -0.411 0.000 1.112 131 I CB 0.589 38.393 38.000 -0.328 0.000 1.254 131 I HN -0.233 nan 8.210 nan 0.000 0.495 132 T N -2.837 111.603 114.554 -0.190 0.000 2.901 132 T HA 0.749 5.111 4.350 0.019 0.000 0.293 132 T C 0.656 175.449 174.700 0.155 0.000 1.084 132 T CA -0.104 62.029 62.100 0.055 0.000 1.008 132 T CB 2.454 71.331 68.868 0.015 0.000 1.170 132 T HN 0.015 nan 8.240 nan 0.000 0.509 133 A N 0.379 123.318 122.820 0.198 0.000 2.081 133 A HA 0.735 5.066 4.320 0.019 0.000 0.214 133 A C 1.123 178.741 177.584 0.057 0.000 1.158 133 A CA 0.624 52.743 52.037 0.136 0.000 0.724 133 A CB -0.566 18.462 19.000 0.047 0.000 0.826 133 A HN 1.604 nan 8.150 nan 0.000 0.463 134 A N -1.539 121.307 122.820 0.042 0.000 2.589 134 A HA 0.725 5.057 4.320 0.019 0.000 0.296 134 A C -0.809 176.829 177.584 0.090 0.000 1.062 134 A CA 0.150 52.216 52.037 0.049 0.000 0.686 134 A CB 0.778 19.742 19.000 -0.061 0.000 1.282 134 A HN 1.629 nan 8.150 nan 0.000 0.404 135 A N 1.786 124.682 122.820 0.127 0.000 2.485 135 A HA 0.725 5.056 4.320 0.019 0.000 0.285 135 A C -1.364 176.338 177.584 0.198 0.000 1.045 135 A CA -0.372 51.791 52.037 0.210 0.000 0.792 135 A CB 1.163 20.231 19.000 0.113 0.000 1.307 135 A HN 0.623 nan 8.150 nan 0.000 0.406 136 E N 1.069 121.391 120.200 0.204 0.000 2.256 136 E HA 0.607 4.969 4.350 0.019 0.000 0.268 136 E C -0.594 176.016 176.600 0.017 0.000 0.877 136 E CA -0.537 55.912 56.400 0.082 0.000 0.757 136 E CB 2.336 32.058 29.700 0.036 0.000 1.183 136 E HN 0.881 nan 8.360 nan 0.000 0.418 137 A N 3.805 126.584 122.820 -0.069 0.000 2.301 137 A HA 0.629 4.961 4.320 0.019 0.000 0.298 137 A C -0.094 177.185 177.584 -0.509 0.000 1.185 137 A CA -0.505 51.355 52.037 -0.296 0.000 0.830 137 A CB 0.176 18.936 19.000 -0.401 0.000 1.112 137 A HN 0.571 nan 8.150 nan 0.000 0.508 138 I N 2.677 122.960 120.570 -0.479 0.000 2.355 138 I HA 0.267 4.449 4.170 0.019 0.000 0.288 138 I C -0.459 175.440 176.117 -0.363 0.000 0.999 138 I CA -0.116 60.966 61.300 -0.364 0.000 1.163 138 I CB 1.054 38.942 38.000 -0.187 0.000 1.316 138 I HN 0.786 nan 8.210 nan 0.000 0.454 139 Y N 2.960 123.228 120.300 -0.053 0.000 2.498 139 Y HA 0.128 4.686 4.550 0.013 0.000 0.259 139 Y C 1.321 177.200 175.900 -0.036 0.000 1.086 139 Y CA -0.348 57.717 58.100 -0.059 0.000 1.287 139 Y CB 0.387 38.771 38.460 -0.127 0.000 1.146 139 Y HN 0.509 nan 8.280 nan 0.000 0.523 140 T N -2.878 111.724 114.554 0.080 0.000 2.900 140 T HA 0.338 4.700 4.350 0.019 0.000 0.295 140 T C -2.287 172.410 174.700 -0.006 0.000 1.044 140 T CA -2.364 59.760 62.100 0.040 0.000 0.995 140 T CB 2.834 71.721 68.868 0.032 0.000 1.072 140 T HN -0.301 nan 8.240 nan 0.000 0.473 141 P HA -0.041 nan 4.420 nan 0.000 0.217 141 P C 0.948 178.211 177.300 -0.063 0.000 1.150 141 P CA 1.114 64.194 63.100 -0.033 0.000 0.832 141 P CB 0.165 31.857 31.700 -0.013 0.000 0.787 142 E N 0.341 120.512 120.200 -0.047 0.000 2.204 142 E HA -0.159 4.202 4.350 0.019 0.000 0.195 142 E C 1.799 178.350 176.600 -0.082 0.000 0.990 142 E CA 1.000 57.365 56.400 -0.059 0.000 0.821 142 E CB -0.629 29.051 29.700 -0.034 0.000 0.750 142 E HN 0.481 nan 8.360 nan 0.000 0.477 143 E N -0.123 120.032 120.200 -0.076 0.000 2.481 143 E HA 0.061 4.423 4.350 0.019 0.000 0.195 143 E C 1.740 178.265 176.600 -0.126 0.000 1.047 143 E CA 0.389 56.737 56.400 -0.087 0.000 0.867 143 E CB 0.157 29.818 29.700 -0.065 0.000 0.858 143 E HN 0.266 nan 8.360 nan 0.000 0.513 144 A N 2.131 124.854 122.820 -0.162 0.000 1.872 144 A HA -0.047 4.284 4.320 0.019 0.000 0.214 144 A C -0.353 177.048 177.584 -0.305 0.000 1.187 144 A CA 0.825 52.740 52.037 -0.204 0.000 0.614 144 A CB -1.227 17.654 19.000 -0.200 0.000 0.826 144 A HN 0.099 nan 8.150 nan 0.000 0.442 145 P HA -0.159 nan 4.420 nan 0.000 0.215 145 P C 1.793 178.961 177.300 -0.219 0.000 1.157 145 P CA 2.165 64.852 63.100 -0.689 0.000 0.868 145 P CB -0.135 31.158 31.700 -0.678 0.000 0.788 146 A N -0.372 122.366 122.820 -0.137 0.000 1.902 146 A HA -0.224 4.108 4.320 0.019 0.000 0.217 146 A C 2.103 179.684 177.584 -0.006 0.000 1.181 146 A CA 1.890 53.898 52.037 -0.048 0.000 0.623 146 A CB -1.063 17.903 19.000 -0.056 0.000 0.818 146 A HN 0.141 nan 8.150 nan 0.000 0.443 147 K N -0.545 119.834 120.400 -0.036 0.000 2.062 147 K HA 0.053 4.384 4.320 0.019 0.000 0.205 147 K C 1.785 178.402 176.600 0.030 0.000 1.051 147 K CA 1.267 57.559 56.287 0.008 0.000 0.941 147 K CB -0.300 32.175 32.500 -0.041 0.000 0.719 147 K HN 0.508 nan 8.250 nan 0.000 0.440 148 I N 1.602 122.170 120.570 -0.003 0.000 2.142 148 I HA -0.311 3.871 4.170 0.019 0.000 0.240 148 I C 1.668 177.820 176.117 0.058 0.000 1.078 148 I CA 1.324 62.645 61.300 0.035 0.000 1.343 148 I CB -0.297 37.760 38.000 0.095 0.000 1.046 148 I HN 0.149 nan 8.210 nan 0.000 0.405 149 D N -0.372 120.087 120.400 0.098 0.000 2.123 149 D HA -0.254 4.398 4.640 0.019 0.000 0.196 149 D C 1.994 178.319 176.300 0.042 0.000 0.992 149 D CA 1.590 55.632 54.000 0.070 0.000 0.833 149 D CB -0.537 40.318 40.800 0.091 0.000 0.954 149 D HN 0.427 nan 8.370 nan 0.000 0.455 150 H N 0.844 119.904 119.070 -0.017 0.000 2.290 150 H HA -0.114 4.452 4.556 0.016 0.000 0.298 150 H C 2.042 177.354 175.328 -0.026 0.000 1.087 150 H CA 2.561 58.595 56.048 -0.023 0.000 1.291 150 H CB -0.343 29.406 29.762 -0.021 0.000 1.369 150 H HN 0.067 nan 8.280 nan 0.000 0.492 151 V N -0.973 118.836 119.914 -0.175 0.000 2.358 151 V HA -0.147 3.985 4.120 0.019 0.000 0.246 151 V C 2.454 178.443 176.094 -0.174 0.000 1.047 151 V CA 1.948 64.122 62.300 -0.210 0.000 1.035 151 V CB -0.836 30.945 31.823 -0.071 0.000 0.658 151 V HN 0.452 nan 8.190 nan 0.000 0.452 152 I N 0.057 120.552 120.570 -0.124 0.000 2.179 152 I HA -0.193 3.989 4.170 0.019 0.000 0.242 152 I C 2.897 178.905 176.117 -0.182 0.000 1.088 152 I CA 2.048 63.267 61.300 -0.134 0.000 1.357 152 I CB -0.447 37.484 38.000 -0.115 0.000 1.051 152 I HN 0.264 nan 8.210 nan 0.000 0.409 153 K N 0.226 120.517 120.400 -0.180 0.000 2.063 153 K HA -0.171 4.161 4.320 0.019 0.000 0.208 153 K C 2.109 178.602 176.600 -0.179 0.000 1.048 153 K CA 2.033 58.211 56.287 -0.182 0.000 0.928 153 K CB -0.323 32.106 32.500 -0.117 0.000 0.713 153 K HN 0.324 nan 8.250 nan 0.000 0.442 154 T N 1.024 115.438 114.554 -0.233 0.000 2.684 154 T HA -0.180 4.182 4.350 0.019 0.000 0.267 154 T C 1.959 176.565 174.700 -0.155 0.000 1.036 154 T CA 1.453 63.423 62.100 -0.217 0.000 1.148 154 T CB -0.296 68.371 68.868 -0.335 0.000 0.863 154 T HN 0.349 nan 8.240 nan 0.000 0.436 155 A N 1.361 124.093 122.820 -0.147 0.000 1.883 155 A HA -0.041 4.291 4.320 0.019 0.000 0.217 155 A C 2.334 179.852 177.584 -0.110 0.000 1.186 155 A CA 1.387 53.357 52.037 -0.112 0.000 0.624 155 A CB -0.935 18.012 19.000 -0.089 0.000 0.822 155 A HN 0.483 nan 8.150 nan 0.000 0.444 156 L N -0.365 120.781 121.223 -0.128 0.000 2.017 156 L HA -0.230 4.122 4.340 0.019 0.000 0.208 156 L C 2.890 179.709 176.870 -0.084 0.000 1.073 156 L CA 1.951 56.723 54.840 -0.113 0.000 0.745 156 L CB -0.612 41.323 42.059 -0.208 0.000 0.894 156 L HN 0.594 nan 8.230 nan 0.000 0.432 157 R N 0.256 120.700 120.500 -0.094 0.000 2.119 157 R HA -0.086 4.266 4.340 0.019 0.000 0.222 157 R C 1.590 177.835 176.300 -0.092 0.000 1.088 157 R CA 1.156 57.212 56.100 -0.072 0.000 0.984 157 R CB -0.364 29.904 30.300 -0.054 0.000 0.884 157 R HN 0.393 nan 8.270 nan 0.000 0.447 158 E N 0.883 121.021 120.200 -0.104 0.000 2.442 158 E HA 0.039 4.401 4.350 0.019 0.000 0.195 158 E C -0.359 176.152 176.600 -0.149 0.000 1.030 158 E CA -0.170 56.157 56.400 -0.122 0.000 0.869 158 E CB 0.387 30.015 29.700 -0.119 0.000 0.857 158 E HN 0.113 nan 8.360 nan 0.000 0.505 159 K N 1.422 121.744 120.400 -0.130 0.000 3.257 159 K HA -0.144 4.188 4.320 0.019 0.000 0.270 159 K C -0.616 175.873 176.600 -0.186 0.000 0.984 159 K CA 0.833 57.042 56.287 -0.129 0.000 0.739 159 K CB -1.123 31.306 32.500 -0.119 0.000 1.351 159 K HN 0.039 nan 8.250 nan 0.000 0.463 160 K N -0.480 119.806 120.400 -0.189 0.000 2.512 160 K HA 0.505 4.836 4.320 0.019 0.000 0.263 160 K C -2.564 173.966 176.600 -0.115 0.000 0.966 160 K CA -1.983 54.148 56.287 -0.260 0.000 0.851 160 K CB 2.218 34.484 32.500 -0.391 0.000 1.395 160 K HN -0.126 nan 8.250 nan 0.000 0.440 161 P HA 0.244 nan 4.420 nan 0.000 0.274 161 P C -0.402 176.926 177.300 0.046 0.000 1.237 161 P CA -0.428 62.681 63.100 0.014 0.000 0.793 161 P CB 0.900 32.622 31.700 0.036 0.000 0.977 162 V N -1.242 118.702 119.914 0.049 0.000 3.181 162 V HA 0.650 4.782 4.120 0.019 0.000 0.308 162 V C -1.532 174.640 176.094 0.131 0.000 1.214 162 V CA -1.101 61.238 62.300 0.065 0.000 1.053 162 V CB 2.048 33.874 31.823 0.005 0.000 1.069 162 V HN 0.590 nan 8.190 nan 0.000 0.441 163 Y N 1.395 121.696 120.300 0.002 0.000 2.462 163 Y HA 0.868 5.442 4.550 0.040 0.000 0.346 163 Y C -1.390 174.521 175.900 0.019 0.000 0.976 163 Y CA -1.003 57.113 58.100 0.027 0.000 1.044 163 Y CB 2.010 40.488 38.460 0.029 0.000 1.230 163 Y HN 0.843 nan 8.280 nan 0.000 0.455 164 L N 5.431 126.294 121.223 -0.600 0.000 2.422 164 L HA 0.519 4.871 4.340 0.019 0.000 0.264 164 L C -1.435 174.942 176.870 -0.823 0.000 0.984 164 L CA -0.885 53.633 54.840 -0.537 0.000 0.819 164 L CB 2.611 44.520 42.059 -0.250 0.000 1.330 164 L HN 0.756 nan 8.230 nan 0.000 0.410 165 E N 2.841 122.730 120.200 -0.519 0.000 2.266 165 E HA 0.747 5.109 4.350 0.019 0.000 0.268 165 E C -1.421 175.081 176.600 -0.163 0.000 0.879 165 E CA -0.796 55.437 56.400 -0.278 0.000 0.762 165 E CB 2.886 32.553 29.700 -0.056 0.000 1.199 165 E HN 0.441 nan 8.360 nan 0.000 0.422 166 I N 1.971 122.491 120.570 -0.084 0.000 2.478 166 I HA 0.406 4.588 4.170 0.019 0.000 0.287 166 I C -0.131 175.991 176.117 0.009 0.000 1.042 166 I CA -1.100 60.168 61.300 -0.053 0.000 1.067 166 I CB 1.946 39.923 38.000 -0.039 0.000 1.233 166 I HN 0.795 nan 8.210 nan 0.000 0.431 167 A N 4.299 127.146 122.820 0.045 0.000 2.565 167 A HA 0.004 4.336 4.320 0.019 0.000 0.237 167 A C 1.405 179.035 177.584 0.077 0.000 1.053 167 A CA 0.023 52.119 52.037 0.098 0.000 0.755 167 A CB 0.004 19.110 19.000 0.176 0.000 0.980 167 A HN 1.110 nan 8.150 nan 0.000 0.506 168 C N 1.712 121.068 119.300 0.094 0.000 2.432 168 C HA -0.042 4.429 4.460 0.019 0.000 0.282 168 C C 1.605 176.644 174.990 0.082 0.000 1.388 168 C CA 0.666 59.752 59.018 0.113 0.000 1.777 168 C CB -1.349 26.507 27.740 0.193 0.000 1.882 168 C HN 0.893 nan 8.230 nan 0.000 0.520 169 N N 2.269 121.013 118.700 0.073 0.000 2.314 169 N HA 0.044 4.795 4.740 0.019 0.000 0.200 169 N C 0.989 176.528 175.510 0.049 0.000 1.135 169 N CA 0.664 53.747 53.050 0.056 0.000 0.835 169 N CB -0.657 37.861 38.487 0.052 0.000 0.989 169 N HN 0.859 nan 8.380 nan 0.000 0.478 170 I N -5.234 115.365 120.570 0.049 0.000 4.240 170 I HA 0.496 4.678 4.170 0.019 0.000 0.331 170 I C 1.569 177.704 176.117 0.030 0.000 1.381 170 I CA -0.422 60.901 61.300 0.038 0.000 1.136 170 I CB 0.308 38.330 38.000 0.037 0.000 1.137 170 I HN -0.065 nan 8.210 nan 0.000 0.411 171 A N 1.363 124.204 122.820 0.035 0.000 1.978 171 A HA -0.105 4.227 4.320 0.019 0.000 0.220 171 A C 2.206 179.811 177.584 0.035 0.000 1.170 171 A CA 2.200 54.258 52.037 0.034 0.000 0.636 171 A CB -0.573 18.451 19.000 0.040 0.000 0.810 171 A HN 0.499 nan 8.150 nan 0.000 0.448 172 S N -0.524 115.195 115.700 0.032 0.000 2.557 172 S HA 0.289 4.771 4.470 0.019 0.000 0.223 172 S C 0.470 175.087 174.600 0.028 0.000 0.969 172 S CA -0.305 57.912 58.200 0.029 0.000 0.927 172 S CB -0.095 63.119 63.200 0.023 0.000 0.806 172 S HN 0.404 nan 8.310 nan 0.000 0.489 173 M N 3.121 122.737 119.600 0.028 0.000 2.233 173 M HA 0.283 4.774 4.480 0.019 0.000 0.350 173 M C -2.595 173.724 176.300 0.031 0.000 1.176 173 M CA -2.440 52.875 55.300 0.025 0.000 1.150 173 M CB -0.462 32.150 32.600 0.020 0.000 1.530 173 M HN -0.141 nan 8.290 nan 0.000 0.459 174 P HA 0.223 nan 4.420 nan 0.000 0.271 174 P C -0.788 176.535 177.300 0.038 0.000 1.218 174 P CA -0.401 62.727 63.100 0.047 0.000 0.780 174 P CB 0.486 32.209 31.700 0.039 0.000 0.901 175 C N -0.563 118.775 119.300 0.064 0.000 3.336 175 C HA 0.878 5.349 4.460 0.019 0.000 0.339 175 C C 0.203 175.239 174.990 0.076 0.000 1.468 175 C CA -1.053 57.978 59.018 0.021 0.000 1.287 175 C CB 1.058 28.756 27.740 -0.069 0.000 1.682 175 C HN 0.680 nan 8.230 nan 0.000 0.451 176 A N 0.646 123.483 122.820 0.029 0.000 2.429 176 A HA 0.599 4.930 4.320 0.019 0.000 0.242 176 A C 0.584 178.275 177.584 0.177 0.000 1.088 176 A CA 0.508 52.593 52.037 0.081 0.000 0.784 176 A CB -0.464 18.559 19.000 0.039 0.000 1.038 176 A HN 2.420 nan 8.150 nan 0.000 0.501 177 A N 1.456 124.343 122.820 0.112 0.000 2.316 177 A HA 0.677 5.008 4.320 0.019 0.000 0.284 177 A C -2.228 175.251 177.584 -0.174 0.000 1.115 177 A CA -1.567 50.390 52.037 -0.134 0.000 0.812 177 A CB -0.169 18.816 19.000 -0.025 0.000 1.064 177 A HN 0.695 nan 8.150 nan 0.000 0.489 178 P HA 0.272 nan 4.420 nan 0.000 0.275 178 P C 0.456 177.590 177.300 -0.277 0.000 1.227 178 P CA 0.206 62.977 63.100 -0.547 0.000 0.781 178 P CB 0.968 32.077 31.700 -0.985 0.000 0.906 179 G N 3.395 112.107 108.800 -0.145 0.000 2.489 179 G HA2 0.371 4.342 3.960 0.019 0.000 0.271 179 G HA3 0.371 4.342 3.960 0.019 0.000 0.271 179 G C -2.331 172.522 174.900 -0.079 0.000 1.427 179 G CA -1.106 43.946 45.100 -0.080 0.000 1.057 179 G HN 0.361 nan 8.290 nan 0.000 0.532 180 P HA 0.211 nan 4.420 nan 0.000 0.267 180 P C 0.603 177.901 177.300 -0.004 0.000 1.200 180 P CA 0.429 63.518 63.100 -0.017 0.000 0.772 180 P CB 0.956 32.657 31.700 0.000 0.000 0.855 181 A N 2.665 125.498 122.820 0.021 0.000 1.972 181 A HA -0.179 4.152 4.320 0.019 0.000 0.219 181 A C 2.154 179.844 177.584 0.178 0.000 1.169 181 A CA 2.029 54.116 52.037 0.084 0.000 0.635 181 A CB -1.637 17.434 19.000 0.118 0.000 0.810 181 A HN 0.625 nan 8.150 nan 0.000 0.446 182 S N 0.528 116.307 115.700 0.133 0.000 2.402 182 S HA -0.128 4.354 4.470 0.019 0.000 0.233 182 S C 2.031 176.726 174.600 0.159 0.000 1.030 182 S CA 1.440 59.736 58.200 0.160 0.000 1.003 182 S CB -0.826 62.416 63.200 0.069 0.000 0.813 182 S HN 0.994 nan 8.310 nan 0.000 0.477 183 A N 2.069 124.936 122.820 0.079 0.000 1.978 183 A HA 0.078 4.410 4.320 0.019 0.000 0.220 183 A C 2.258 179.843 177.584 0.002 0.000 1.170 183 A CA 1.477 53.537 52.037 0.038 0.000 0.636 183 A CB -0.857 18.149 19.000 0.011 0.000 0.810 183 A HN 0.594 nan 8.150 nan 0.000 0.448 184 L N -2.474 118.718 121.223 -0.052 0.000 2.275 184 L HA -0.060 4.291 4.340 0.019 0.000 0.215 184 L C 1.657 178.276 176.870 -0.418 0.000 1.119 184 L CA 0.801 55.482 54.840 -0.264 0.000 0.790 184 L CB -0.371 41.437 42.059 -0.418 0.000 0.919 184 L HN 0.385 nan 8.230 nan 0.000 0.443 185 F N -1.017 118.924 119.950 -0.015 0.000 2.727 185 F HA 0.124 4.664 4.527 0.021 0.000 0.302 185 F C 1.039 176.837 175.800 -0.004 0.000 1.097 185 F CA -0.731 57.261 58.000 -0.013 0.000 1.330 185 F CB -0.341 38.651 39.000 -0.015 0.000 1.084 185 F HN -0.018 nan 8.300 nan 0.000 0.578 186 N N 1.794 120.562 118.700 0.113 0.000 2.411 186 N HA 0.027 4.778 4.740 0.019 0.000 0.265 186 N C -0.895 174.650 175.510 0.058 0.000 1.266 186 N CA 0.608 53.704 53.050 0.076 0.000 0.889 186 N CB 0.136 38.651 38.487 0.047 0.000 1.069 186 N HN 0.062 nan 8.380 nan 0.000 0.476 187 D N 1.249 121.692 120.400 0.073 0.000 2.596 187 D HA 0.221 4.872 4.640 0.019 0.000 0.234 187 D C -0.990 175.365 176.300 0.091 0.000 1.181 187 D CA -0.547 53.502 54.000 0.081 0.000 0.856 187 D CB 1.140 42.001 40.800 0.103 0.000 1.498 187 D HN 0.414 nan 8.370 nan 0.000 0.446 188 E N 0.329 120.594 120.200 0.109 0.000 2.467 188 E HA 0.366 4.728 4.350 0.019 0.000 0.264 188 E C -0.398 176.218 176.600 0.026 0.000 1.020 188 E CA 0.068 56.517 56.400 0.081 0.000 0.945 188 E CB 0.686 30.455 29.700 0.115 0.000 0.942 188 E HN 0.410 nan 8.360 nan 0.000 0.449 189 A N 2.560 125.328 122.820 -0.086 0.000 2.242 189 A HA 0.339 4.670 4.320 0.019 0.000 0.304 189 A C -0.019 177.312 177.584 -0.422 0.000 1.100 189 A CA -0.588 51.321 52.037 -0.213 0.000 0.860 189 A CB 0.936 19.870 19.000 -0.110 0.000 1.168 189 A HN 0.532 nan 8.150 nan 0.000 0.503 190 S N 0.382 115.792 115.700 -0.483 0.000 2.549 190 S HA 0.127 4.609 4.470 0.019 0.000 0.286 190 S C -0.011 174.490 174.600 -0.165 0.000 1.314 190 S CA 0.056 58.037 58.200 -0.365 0.000 1.062 190 S CB 0.200 63.271 63.200 -0.214 0.000 0.865 190 S HN 0.705 nan 8.310 nan 0.000 0.498 191 D N 1.538 121.880 120.400 -0.096 0.000 2.412 191 D HA 0.040 4.692 4.640 0.019 0.000 0.257 191 D C 1.054 177.333 176.300 -0.034 0.000 1.217 191 D CA 0.085 54.061 54.000 -0.041 0.000 0.897 191 D CB 0.654 41.453 40.800 -0.001 0.000 1.132 191 D HN 0.502 nan 8.370 nan 0.000 0.493 192 E N 3.637 123.818 120.200 -0.032 0.000 2.085 192 E HA -0.193 4.169 4.350 0.019 0.000 0.194 192 E C 1.798 178.387 176.600 -0.019 0.000 0.994 192 E CA 1.735 58.119 56.400 -0.028 0.000 0.801 192 E CB -0.300 29.386 29.700 -0.023 0.000 0.743 192 E HN 0.580 nan 8.360 nan 0.000 0.453 193 A N -0.267 122.552 122.820 -0.002 0.000 1.902 193 A HA -0.157 4.175 4.320 0.019 0.000 0.217 193 A C 2.421 180.013 177.584 0.014 0.000 1.181 193 A CA 1.922 53.965 52.037 0.011 0.000 0.623 193 A CB -0.673 18.345 19.000 0.029 0.000 0.818 193 A HN 0.287 nan 8.150 nan 0.000 0.443 194 S N -0.456 115.263 115.700 0.032 0.000 2.368 194 S HA -0.120 4.362 4.470 0.019 0.000 0.224 194 S C 1.863 176.382 174.600 -0.135 0.000 1.029 194 S CA 1.324 59.552 58.200 0.047 0.000 0.988 194 S CB -0.446 62.836 63.200 0.137 0.000 0.838 194 S HN 0.527 nan 8.310 nan 0.000 0.462 195 L N 2.969 124.144 121.223 -0.080 0.000 1.989 195 L HA -0.092 4.259 4.340 0.019 0.000 0.211 195 L C 1.696 178.503 176.870 -0.104 0.000 1.071 195 L CA 1.832 56.625 54.840 -0.078 0.000 0.749 195 L CB -1.010 41.025 42.059 -0.040 0.000 0.890 195 L HN 0.124 nan 8.230 nan 0.000 0.431 196 N N 0.200 118.848 118.700 -0.086 0.000 2.120 196 N HA -0.127 4.625 4.740 0.019 0.000 0.188 196 N C 1.808 177.249 175.510 -0.116 0.000 1.024 196 N CA 1.616 54.620 53.050 -0.078 0.000 0.852 196 N CB -0.480 37.981 38.487 -0.043 0.000 1.003 196 N HN 0.569 nan 8.380 nan 0.000 0.424 197 A N 0.912 123.634 122.820 -0.163 0.000 1.898 197 A HA 0.090 4.422 4.320 0.019 0.000 0.216 197 A C 2.367 179.643 177.584 -0.514 0.000 1.181 197 A CA 1.739 53.653 52.037 -0.205 0.000 0.620 197 A CB -0.755 18.224 19.000 -0.035 0.000 0.819 197 A HN 0.301 nan 8.150 nan 0.000 0.442 198 A N -0.441 121.841 122.820 -0.896 0.000 1.902 198 A HA -0.018 4.314 4.320 0.019 0.000 0.217 198 A C 2.234 179.720 177.584 -0.162 0.000 1.181 198 A CA 1.827 53.341 52.037 -0.872 0.000 0.623 198 A CB -0.974 17.598 19.000 -0.714 0.000 0.818 198 A HN 0.374 nan 8.150 nan 0.000 0.443 199 V N 0.396 120.267 119.914 -0.071 0.000 2.255 199 V HA -0.284 3.848 4.120 0.019 0.000 0.247 199 V C 2.363 178.436 176.094 -0.035 0.000 1.051 199 V CA 2.567 64.834 62.300 -0.056 0.000 1.018 199 V CB -0.855 30.900 31.823 -0.113 0.000 0.641 199 V HN 0.678 nan 8.190 nan 0.000 0.445 200 D N -0.364 120.009 120.400 -0.044 0.000 2.123 200 D HA -0.174 4.478 4.640 0.019 0.000 0.196 200 D C 2.217 178.542 176.300 0.043 0.000 0.992 200 D CA 1.119 55.119 54.000 -0.000 0.000 0.833 200 D CB -0.033 40.767 40.800 0.001 0.000 0.954 200 D HN 0.380 nan 8.370 nan 0.000 0.455 201 E N -0.577 119.651 120.200 0.047 0.000 2.208 201 E HA -0.076 4.286 4.350 0.019 0.000 0.193 201 E C 2.134 178.827 176.600 0.156 0.000 0.988 201 E CA 0.787 57.261 56.400 0.124 0.000 0.828 201 E CB -0.274 29.545 29.700 0.198 0.000 0.763 201 E HN 0.371 nan 8.360 nan 0.000 0.478 202 T N 2.056 116.687 114.554 0.128 0.000 2.708 202 T HA -0.083 4.279 4.350 0.019 0.000 0.266 202 T C 2.171 176.982 174.700 0.185 0.000 1.037 202 T CA 0.777 62.980 62.100 0.173 0.000 1.146 202 T CB -0.234 68.724 68.868 0.149 0.000 0.865 202 T HN 0.099 nan 8.240 nan 0.000 0.435 203 L N 0.426 121.718 121.223 0.115 0.000 2.042 203 L HA -0.147 4.204 4.340 0.019 0.000 0.210 203 L C 2.672 179.607 176.870 0.109 0.000 1.076 203 L CA 1.509 56.408 54.840 0.098 0.000 0.749 203 L CB -0.527 41.567 42.059 0.059 0.000 0.893 203 L HN 0.217 nan 8.230 nan 0.000 0.432 204 K N -0.538 119.933 120.400 0.119 0.000 2.063 204 K HA -0.219 4.113 4.320 0.019 0.000 0.208 204 K C 2.030 178.719 176.600 0.147 0.000 1.048 204 K CA 1.656 58.014 56.287 0.117 0.000 0.928 204 K CB -0.303 32.271 32.500 0.123 0.000 0.713 204 K HN 0.064 nan 8.250 nan 0.000 0.442 205 F N 1.706 121.689 119.950 0.055 0.000 2.134 205 F HA -0.109 4.430 4.527 0.020 0.000 0.299 205 F C 1.729 177.559 175.800 0.049 0.000 1.097 205 F CA 1.280 59.313 58.000 0.055 0.000 1.264 205 F CB -0.004 39.036 39.000 0.067 0.000 1.001 205 F HN -0.020 nan 8.300 nan 0.000 0.479 206 I N -2.145 118.485 120.570 0.100 0.000 3.793 206 I HA 0.317 4.499 4.170 0.019 0.000 0.315 206 I C 1.952 178.060 176.117 -0.015 0.000 1.275 206 I CA 0.686 61.990 61.300 0.007 0.000 1.214 206 I CB -0.876 37.196 38.000 0.120 0.000 1.018 206 I HN 0.047 nan 8.210 nan 0.000 0.439 207 A N 2.603 125.421 122.820 -0.005 0.000 1.892 207 A HA -0.233 4.098 4.320 0.019 0.000 0.218 207 A C 1.668 179.236 177.584 -0.026 0.000 1.188 207 A CA 2.163 54.199 52.037 -0.002 0.000 0.631 207 A CB -1.021 17.984 19.000 0.009 0.000 0.822 207 A HN 0.710 nan 8.150 nan 0.000 0.447 208 N N -1.007 117.657 118.700 -0.060 0.000 2.380 208 N HA 0.213 4.965 4.740 0.019 0.000 0.255 208 N C -0.639 174.821 175.510 -0.083 0.000 1.158 208 N CA -0.155 52.859 53.050 -0.059 0.000 0.878 208 N CB 0.467 38.921 38.487 -0.055 0.000 1.138 208 N HN 0.270 nan 8.380 nan 0.000 0.509 209 R N 0.338 120.784 120.500 -0.090 0.000 2.320 209 R HA 0.092 4.444 4.340 0.019 0.000 0.319 209 R C -0.061 176.211 176.300 -0.047 0.000 0.969 209 R CA -0.376 55.666 56.100 -0.097 0.000 0.857 209 R CB 1.352 31.556 30.300 -0.160 0.000 1.160 209 R HN 0.104 nan 8.270 nan 0.000 0.491 210 D N 2.519 122.896 120.400 -0.039 0.000 2.103 210 D HA -0.087 4.565 4.640 0.019 0.000 0.199 210 D C -0.333 175.963 176.300 -0.008 0.000 0.978 210 D CA 1.364 55.355 54.000 -0.016 0.000 0.829 210 D CB 0.514 41.307 40.800 -0.012 0.000 0.981 210 D HN 0.202 nan 8.370 nan 0.000 0.464 211 K N 0.354 120.738 120.400 -0.026 0.000 2.266 211 K HA 0.378 4.710 4.320 0.019 0.000 0.274 211 K C -1.193 175.404 176.600 -0.005 0.000 1.090 211 K CA -0.496 55.778 56.287 -0.023 0.000 0.925 211 K CB 2.361 34.810 32.500 -0.084 0.000 1.225 211 K HN -0.107 nan 8.250 nan 0.000 0.458 212 V N 2.765 122.693 119.914 0.023 0.000 2.334 212 V HA 0.437 4.568 4.120 0.019 0.000 0.281 212 V C -0.071 176.053 176.094 0.049 0.000 1.016 212 V CA -0.865 61.469 62.300 0.057 0.000 0.832 212 V CB 1.172 33.047 31.823 0.087 0.000 0.999 212 V HN 0.813 nan 8.190 nan 0.000 0.439 213 A N 4.878 127.730 122.820 0.054 0.000 2.325 213 A HA 0.879 5.211 4.320 0.019 0.000 0.333 213 A C -0.604 177.013 177.584 0.055 0.000 1.155 213 A CA -0.572 51.483 52.037 0.031 0.000 0.814 213 A CB 1.560 20.571 19.000 0.019 0.000 1.206 213 A HN 0.625 nan 8.150 nan 0.000 0.482 214 V N 2.365 122.287 119.914 0.013 0.000 2.398 214 V HA 0.431 4.563 4.120 0.019 0.000 0.286 214 V C -0.675 175.403 176.094 -0.027 0.000 1.026 214 V CA -0.387 61.936 62.300 0.038 0.000 0.868 214 V CB 1.171 33.017 31.823 0.038 0.000 0.982 214 V HN 0.753 nan 8.190 nan 0.000 0.443 215 L N 6.656 127.890 121.223 0.019 0.000 2.316 215 L HA 0.599 4.950 4.340 0.019 0.000 0.280 215 L C -0.381 176.480 176.870 -0.014 0.000 1.006 215 L CA 0.022 54.860 54.840 -0.004 0.000 0.836 215 L CB 1.613 43.708 42.059 0.059 0.000 1.221 215 L HN 0.446 nan 8.230 nan 0.000 0.418 216 V N 5.380 125.261 119.914 -0.056 0.000 2.455 216 V HA 0.629 4.760 4.120 0.019 0.000 0.273 216 V C 0.976 177.049 176.094 -0.036 0.000 1.045 216 V CA 0.107 62.395 62.300 -0.021 0.000 0.976 216 V CB 0.676 32.491 31.823 -0.013 0.000 0.993 216 V HN 0.901 nan 8.190 nan 0.000 0.475 217 G N 2.617 111.403 108.800 -0.023 0.000 2.552 217 G HA2 0.447 4.418 3.960 0.019 0.000 0.324 217 G HA3 0.447 4.418 3.960 0.019 0.000 0.324 217 G C 0.757 175.672 174.900 0.024 0.000 1.217 217 G CA 0.134 45.182 45.100 -0.088 0.000 0.989 217 G HN 0.787 nan 8.290 nan 0.000 0.490 218 S N -1.283 114.391 115.700 -0.042 0.000 2.603 218 S HA 0.066 4.548 4.470 0.019 0.000 0.220 218 S C 1.165 175.889 174.600 0.206 0.000 0.967 218 S CA 0.248 58.507 58.200 0.098 0.000 0.920 218 S CB 0.061 63.201 63.200 -0.101 0.000 0.773 218 S HN 0.512 nan 8.310 nan 0.000 0.529 219 K N 0.308 120.747 120.400 0.064 0.000 2.397 219 K HA 0.333 4.664 4.320 0.019 0.000 0.202 219 K C 1.034 177.612 176.600 -0.037 0.000 1.022 219 K CA -0.194 56.093 56.287 -0.000 0.000 1.141 219 K CB 0.091 32.561 32.500 -0.050 0.000 0.857 219 K HN 0.189 nan 8.250 nan 0.000 0.514 220 L N 1.422 122.649 121.223 0.006 0.000 2.093 220 L HA -0.099 4.252 4.340 0.019 0.000 0.208 220 L C 2.328 179.067 176.870 -0.217 0.000 1.085 220 L CA 1.709 56.516 54.840 -0.056 0.000 0.755 220 L CB -0.191 41.904 42.059 0.059 0.000 0.904 220 L HN 0.094 nan 8.230 nan 0.000 0.435 221 R N -0.756 119.445 120.500 -0.497 0.000 2.092 221 R HA -0.090 4.262 4.340 0.019 0.000 0.231 221 R C 2.145 178.286 176.300 -0.264 0.000 1.119 221 R CA 1.159 56.950 56.100 -0.514 0.000 0.970 221 R CB -0.311 29.475 30.300 -0.856 0.000 0.864 221 R HN 0.439 nan 8.270 nan 0.000 0.440 222 A N 0.643 123.344 122.820 -0.199 0.000 1.972 222 A HA -0.056 4.275 4.320 0.019 0.000 0.219 222 A C 2.194 179.708 177.584 -0.117 0.000 1.169 222 A CA 1.541 53.500 52.037 -0.131 0.000 0.635 222 A CB -0.551 18.383 19.000 -0.109 0.000 0.810 222 A HN 0.508 nan 8.150 nan 0.000 0.446 223 A N -1.557 121.194 122.820 -0.114 0.000 2.206 223 A HA 0.392 4.724 4.320 0.019 0.000 0.211 223 A C 1.801 179.340 177.584 -0.075 0.000 1.158 223 A CA 1.178 53.158 52.037 -0.094 0.000 0.761 223 A CB -1.042 17.915 19.000 -0.072 0.000 0.801 223 A HN 1.884 nan 8.150 nan 0.000 0.473 224 G N -1.910 106.835 108.800 -0.091 0.000 2.221 224 G HA2 -0.010 3.962 3.960 0.019 0.000 0.265 224 G HA3 -0.010 3.962 3.960 0.019 0.000 0.265 224 G C 0.607 175.477 174.900 -0.050 0.000 1.041 224 G CA 0.433 45.489 45.100 -0.073 0.000 0.807 224 G HN 1.582 nan 8.290 nan 0.000 0.502 225 A N -1.013 121.777 122.820 -0.050 0.000 2.594 225 A HA 0.621 4.952 4.320 0.019 0.000 0.287 225 A C 1.414 179.004 177.584 0.009 0.000 1.227 225 A CA 1.004 53.038 52.037 -0.006 0.000 0.952 225 A CB 0.146 19.155 19.000 0.015 0.000 1.161 225 A HN 0.501 nan 8.150 nan 0.000 0.524 226 E N 0.223 120.407 120.200 -0.028 0.000 2.051 226 E HA -0.238 4.124 4.350 0.019 0.000 0.192 226 E C 1.792 178.401 176.600 0.014 0.000 0.991 226 E CA 1.529 57.929 56.400 -0.001 0.000 0.799 226 E CB -0.012 29.654 29.700 -0.056 0.000 0.748 226 E HN 0.820 nan 8.360 nan 0.000 0.449 227 E N 0.720 120.913 120.200 -0.012 0.000 2.106 227 E HA -0.149 4.213 4.350 0.019 0.000 0.192 227 E C 1.972 178.585 176.600 0.022 0.000 0.984 227 E CA 0.978 57.370 56.400 -0.013 0.000 0.806 227 E CB -0.058 29.626 29.700 -0.027 0.000 0.750 227 E HN 0.216 nan 8.360 nan 0.000 0.458 228 A N 1.124 123.967 122.820 0.038 0.000 1.972 228 A HA -0.045 4.286 4.320 0.019 0.000 0.219 228 A C 2.412 180.073 177.584 0.128 0.000 1.169 228 A CA 1.570 53.646 52.037 0.064 0.000 0.635 228 A CB -0.787 18.243 19.000 0.049 0.000 0.810 228 A HN 0.434 nan 8.150 nan 0.000 0.446 229 A N -0.397 122.517 122.820 0.156 0.000 1.908 229 A HA -0.053 4.279 4.320 0.019 0.000 0.218 229 A C 2.214 179.987 177.584 0.314 0.000 1.181 229 A CA 1.912 54.110 52.037 0.268 0.000 0.627 229 A CB -0.941 18.236 19.000 0.294 0.000 0.818 229 A HN 0.413 nan 8.150 nan 0.000 0.445 230 V N 0.121 120.151 119.914 0.193 0.000 2.343 230 V HA -0.278 3.854 4.120 0.019 0.000 0.247 230 V C 2.424 178.573 176.094 0.091 0.000 1.051 230 V CA 2.302 64.668 62.300 0.109 0.000 1.036 230 V CB -0.726 31.052 31.823 -0.074 0.000 0.654 230 V HN 0.545 nan 8.190 nan 0.000 0.451 231 K N -0.482 119.970 120.400 0.087 0.000 2.009 231 K HA -0.231 4.100 4.320 0.019 0.000 0.210 231 K C 2.129 178.793 176.600 0.106 0.000 1.049 231 K CA 2.145 58.477 56.287 0.074 0.000 0.929 231 K CB -0.442 32.098 32.500 0.067 0.000 0.714 231 K HN 0.449 nan 8.250 nan 0.000 0.440 232 F N 2.330 122.294 119.950 0.025 0.000 2.102 232 F HA -0.237 4.302 4.527 0.020 0.000 0.298 232 F C 2.477 178.305 175.800 0.047 0.000 1.105 232 F CA 2.159 60.167 58.000 0.013 0.000 1.239 232 F CB -0.961 38.035 39.000 -0.006 0.000 0.991 232 F HN 0.096 nan 8.300 nan 0.000 0.474 233 T N -2.253 112.171 114.554 -0.216 0.000 2.788 233 T HA -0.180 4.181 4.350 0.019 0.000 0.268 233 T C 1.666 176.264 174.700 -0.170 0.000 1.044 233 T CA 1.506 63.437 62.100 -0.282 0.000 1.139 233 T CB -0.747 68.168 68.868 0.078 0.000 0.867 233 T HN 0.217 nan 8.240 nan 0.000 0.454 234 D N 1.973 122.338 120.400 -0.058 0.000 2.117 234 D HA 0.054 4.706 4.640 0.019 0.000 0.197 234 D C 2.461 178.716 176.300 -0.075 0.000 0.987 234 D CA 1.473 55.450 54.000 -0.038 0.000 0.829 234 D CB -0.647 40.147 40.800 -0.011 0.000 0.961 234 D HN 0.578 nan 8.370 nan 0.000 0.460 235 A N 0.394 123.151 122.820 -0.105 0.000 1.898 235 A HA -0.096 4.235 4.320 0.019 0.000 0.216 235 A C 2.162 179.665 177.584 -0.135 0.000 1.181 235 A CA 0.908 52.892 52.037 -0.088 0.000 0.620 235 A CB -0.689 18.287 19.000 -0.040 0.000 0.819 235 A HN 0.248 nan 8.150 nan 0.000 0.442 236 L N -0.597 120.450 121.223 -0.295 0.000 2.027 236 L HA 0.138 4.490 4.340 0.019 0.000 0.206 236 L C 1.749 178.528 176.870 -0.152 0.000 1.074 236 L CA 2.218 56.892 54.840 -0.277 0.000 0.745 236 L CB -0.642 41.074 42.059 -0.572 0.000 0.898 236 L HN 0.787 nan 8.230 nan 0.000 0.433 237 G N -1.419 107.295 108.800 -0.143 0.000 2.153 237 G HA2 -0.231 3.741 3.960 0.019 0.000 0.252 237 G HA3 -0.231 3.741 3.960 0.019 0.000 0.252 237 G C 0.625 175.498 174.900 -0.044 0.000 0.994 237 G CA 0.263 45.325 45.100 -0.063 0.000 0.698 237 G HN 0.875 nan 8.290 nan 0.000 0.521 238 G N -0.575 108.180 108.800 -0.075 0.000 2.528 238 G HA2 0.760 4.732 3.960 0.019 0.000 0.289 238 G HA3 0.760 4.732 3.960 0.019 0.000 0.289 238 G C 0.565 175.439 174.900 -0.044 0.000 1.192 238 G CA 0.305 45.381 45.100 -0.039 0.000 0.921 238 G HN 1.550 nan 8.290 nan 0.000 0.512 239 A N -0.615 122.185 122.820 -0.032 0.000 2.511 239 A HA 0.476 4.807 4.320 0.019 0.000 0.242 239 A C -0.009 177.491 177.584 -0.139 0.000 1.069 239 A CA 0.013 51.994 52.037 -0.094 0.000 0.763 239 A CB 0.305 19.251 19.000 -0.091 0.000 1.001 239 A HN 0.917 nan 8.150 nan 0.000 0.498 240 V N 1.716 121.506 119.914 -0.205 0.000 2.487 240 V HA 0.695 4.826 4.120 0.019 0.000 0.298 240 V C 0.368 176.266 176.094 -0.328 0.000 1.028 240 V CA -0.035 62.089 62.300 -0.294 0.000 0.860 240 V CB 1.137 32.651 31.823 -0.516 0.000 0.991 240 V HN 1.278 nan 8.190 nan 0.000 0.427 241 A N 3.128 125.781 122.820 -0.278 0.000 2.413 241 A HA 0.943 5.275 4.320 0.019 0.000 0.307 241 A C -0.034 177.471 177.584 -0.132 0.000 1.087 241 A CA -0.574 51.304 52.037 -0.265 0.000 0.750 241 A CB 1.862 20.725 19.000 -0.228 0.000 1.296 241 A HN 0.890 nan 8.150 nan 0.000 0.423 242 T N 0.084 114.605 114.554 -0.054 0.000 2.824 242 T HA 0.634 4.996 4.350 0.019 0.000 0.280 242 T C 0.277 174.889 174.700 -0.146 0.000 0.995 242 T CA -0.534 61.535 62.100 -0.051 0.000 1.009 242 T CB 0.607 69.489 68.868 0.022 0.000 0.955 242 T HN 0.554 nan 8.240 nan 0.000 0.452 243 M N 2.046 121.535 119.600 -0.185 0.000 2.207 243 M HA 0.328 4.820 4.480 0.019 0.000 0.311 243 M C 1.922 177.941 176.300 -0.469 0.000 1.127 243 M CA -0.456 54.669 55.300 -0.292 0.000 1.181 243 M CB 0.350 32.780 32.600 -0.284 0.000 1.409 243 M HN 0.946 nan 8.290 nan 0.000 0.461 244 A N 1.566 123.906 122.820 -0.800 0.000 1.883 244 A HA -0.131 4.200 4.320 0.019 0.000 0.217 244 A C 2.059 179.079 177.584 -0.939 0.000 1.186 244 A CA 2.270 53.643 52.037 -1.106 0.000 0.624 244 A CB -1.065 16.498 19.000 -2.394 0.000 0.822 244 A HN 0.945 nan 8.150 nan 0.000 0.444 245 A N -1.084 121.207 122.820 -0.882 0.000 2.206 245 A HA 0.451 4.783 4.320 0.019 0.000 0.211 245 A C 1.873 179.118 177.584 -0.565 0.000 1.158 245 A CA 1.203 52.811 52.037 -0.715 0.000 0.761 245 A CB -0.514 18.128 19.000 -0.597 0.000 0.801 245 A HN 1.049 nan 8.150 nan 0.000 0.473 246 A N -0.527 121.955 122.820 -0.563 0.000 2.379 246 A HA 0.281 4.612 4.320 0.019 0.000 0.236 246 A C 0.859 178.041 177.584 -0.669 0.000 1.272 246 A CA -0.198 51.400 52.037 -0.731 0.000 0.886 246 A CB -0.385 18.444 19.000 -0.284 0.000 0.962 246 A HN 0.376 nan 8.150 nan 0.000 0.504 247 K N 1.187 121.323 120.400 -0.441 0.000 2.472 247 K HA 0.168 4.500 4.320 0.019 0.000 0.280 247 K C 0.958 177.382 176.600 -0.294 0.000 1.028 247 K CA 0.999 57.136 56.287 -0.250 0.000 1.045 247 K CB 0.027 32.480 32.500 -0.079 0.000 0.902 247 K HN 0.891 nan 8.250 nan 0.000 0.478 248 S N 2.800 118.416 115.700 -0.139 0.000 2.659 248 S HA -0.127 4.355 4.470 0.019 0.000 0.264 248 S C 0.385 175.092 174.600 0.179 0.000 1.310 248 S CA 0.651 58.834 58.200 -0.028 0.000 1.262 248 S CB -1.865 61.319 63.200 -0.027 0.000 1.548 248 S HN 0.573 nan 8.310 nan 0.000 0.657 249 F N 1.071 121.011 119.950 -0.017 0.000 2.797 249 F HA 0.636 5.174 4.527 0.018 0.000 0.302 249 F C 0.597 176.443 175.800 0.078 0.000 1.130 249 F CA -0.966 57.041 58.000 0.012 0.000 1.387 249 F CB -0.296 38.713 39.000 0.014 0.000 1.107 249 F HN 0.484 nan 8.300 nan 0.000 0.577 250 F N 1.965 121.929 119.950 0.023 0.000 2.581 250 F HA 0.514 5.053 4.527 0.019 0.000 0.311 250 F C -2.652 173.008 175.800 -0.234 0.000 1.113 250 F CA -2.792 55.158 58.000 -0.082 0.000 0.935 250 F CB 1.782 40.737 39.000 -0.075 0.000 1.232 250 F HN -0.310 nan 8.300 nan 0.000 0.445 251 P HA 0.122 nan 4.420 nan 0.000 0.270 251 P C -0.300 176.710 177.300 -0.483 0.000 1.242 251 P CA 0.260 63.038 63.100 -0.537 0.000 0.768 251 P CB 0.872 32.255 31.700 -0.528 0.000 0.820 252 E N 2.168 122.120 120.200 -0.413 0.000 2.347 252 E HA -0.130 4.232 4.350 0.019 0.000 0.196 252 E C 0.902 177.486 176.600 -0.025 0.000 1.008 252 E CA 0.884 57.034 56.400 -0.417 0.000 0.852 252 E CB 0.165 29.730 29.700 -0.224 0.000 0.783 252 E HN 0.644 nan 8.360 nan 0.000 0.505 253 E N 0.985 121.160 120.200 -0.042 0.000 2.478 253 E HA -0.010 4.352 4.350 0.019 0.000 0.194 253 E C 0.641 177.262 176.600 0.034 0.000 1.045 253 E CA -0.300 56.114 56.400 0.023 0.000 0.868 253 E CB 0.081 29.778 29.700 -0.005 0.000 0.885 253 E HN 0.116 nan 8.360 nan 0.000 0.505 254 N N 1.046 119.748 118.700 0.003 0.000 2.407 254 N HA -0.085 4.666 4.740 0.019 0.000 0.250 254 N C 0.779 176.374 175.510 0.142 0.000 1.236 254 N CA 0.386 53.461 53.050 0.042 0.000 0.879 254 N CB 1.125 39.604 38.487 -0.013 0.000 1.088 254 N HN 0.031 nan 8.380 nan 0.000 0.450 255 A N 4.386 127.269 122.820 0.104 0.000 2.019 255 A HA -0.086 4.245 4.320 0.019 0.000 0.219 255 A C 2.031 179.689 177.584 0.124 0.000 1.164 255 A CA 1.049 53.149 52.037 0.105 0.000 0.644 255 A CB -0.213 18.829 19.000 0.070 0.000 0.805 255 A HN 0.749 nan 8.150 nan 0.000 0.449 256 L N -2.009 119.306 121.223 0.152 0.000 2.592 256 L HA 0.157 4.508 4.340 0.019 0.000 0.227 256 L C 0.640 177.578 176.870 0.113 0.000 1.127 256 L CA -0.436 54.472 54.840 0.113 0.000 0.884 256 L CB -0.298 41.817 42.059 0.093 0.000 1.065 256 L HN 0.398 nan 8.230 nan 0.000 0.457 257 Y N 2.134 122.484 120.300 0.082 0.000 2.465 257 Y HA 0.115 4.677 4.550 0.019 0.000 0.331 257 Y C 1.123 176.951 175.900 -0.119 0.000 1.102 257 Y CA -0.691 57.426 58.100 0.028 0.000 1.358 257 Y CB 0.662 39.234 38.460 0.185 0.000 1.213 257 Y HN 0.117 nan 8.280 nan 0.000 0.525 258 I N 2.566 122.644 120.570 -0.821 0.000 4.082 258 I HA 0.643 4.824 4.170 0.019 0.000 0.337 258 I C 0.766 176.362 176.117 -0.868 0.000 1.352 258 I CA 0.387 61.126 61.300 -0.936 0.000 1.097 258 I CB -0.020 37.145 38.000 -1.391 0.000 1.048 258 I HN 0.781 nan 8.210 nan 0.000 0.393 259 G N 1.194 109.071 108.800 -1.538 0.000 2.396 259 G HA2 -0.134 3.838 3.960 0.019 0.000 0.254 259 G HA3 -0.134 3.838 3.960 0.019 0.000 0.254 259 G C -0.492 173.880 174.900 -0.880 0.000 1.248 259 G CA -0.387 44.029 45.100 -1.139 0.000 1.033 259 G HN 0.145 nan 8.290 nan 0.000 0.502 260 T N 0.759 114.700 114.554 -1.023 0.000 2.851 260 T HA 0.503 4.864 4.350 0.019 0.000 0.298 260 T C 0.576 175.184 174.700 -0.154 0.000 0.977 260 T CA 0.968 62.789 62.100 -0.465 0.000 1.126 260 T CB 1.269 69.930 68.868 -0.344 0.000 0.916 260 T HN 1.151 nan 8.240 nan 0.000 0.529 261 S N 3.344 118.996 115.700 -0.081 0.000 2.420 261 S HA 0.441 4.923 4.470 0.019 0.000 0.313 261 S C -1.131 173.563 174.600 0.158 0.000 1.079 261 S CA -0.670 57.556 58.200 0.044 0.000 1.104 261 S CB 0.065 63.271 63.200 0.011 0.000 0.969 261 S HN 0.768 nan 8.310 nan 0.000 0.471 262 W N 5.498 126.817 121.300 0.032 0.000 1.067 262 W HA 0.400 5.071 4.660 0.019 0.000 0.313 262 W C 0.541 177.126 176.519 0.111 0.000 0.868 262 W CA -0.334 57.044 57.345 0.056 0.000 1.561 262 W CB -0.043 29.433 29.460 0.026 0.000 1.608 262 W HN 1.109 nan 8.180 nan 0.000 0.485 263 G N 2.328 111.316 108.800 0.314 0.000 2.611 263 G HA2 -0.424 3.548 3.960 0.019 0.000 0.301 263 G HA3 -0.424 3.548 3.960 0.019 0.000 0.301 263 G C 1.092 176.078 174.900 0.143 0.000 1.233 263 G CA 1.037 46.258 45.100 0.201 0.000 0.993 263 G HN 0.559 nan 8.290 nan 0.000 0.553 264 E N 0.346 120.599 120.200 0.088 0.000 2.478 264 E HA 0.116 4.478 4.350 0.019 0.000 0.198 264 E C 1.793 178.420 176.600 0.046 0.000 1.046 264 E CA 1.423 57.859 56.400 0.060 0.000 0.870 264 E CB -0.109 29.609 29.700 0.030 0.000 0.818 264 E HN 1.303 nan 8.360 nan 0.000 0.527 265 V N -1.138 118.796 119.914 0.033 0.000 3.039 265 V HA 0.307 4.438 4.120 0.019 0.000 0.369 265 V C 0.146 176.359 176.094 0.198 0.000 1.344 265 V CA -0.817 61.507 62.300 0.039 0.000 1.270 265 V CB 0.066 31.816 31.823 -0.122 0.000 1.284 265 V HN 0.009 nan 8.190 nan 0.000 0.518 266 S N 0.494 116.329 115.700 0.226 0.000 2.614 266 S HA 0.555 5.037 4.470 0.019 0.000 0.265 266 S C -0.181 174.625 174.600 0.344 0.000 1.303 266 S CA -0.148 58.223 58.200 0.285 0.000 1.000 266 S CB 0.452 63.781 63.200 0.216 0.000 0.935 266 S HN 0.484 nan 8.310 nan 0.000 0.551 267 Y N 1.593 121.961 120.300 0.113 0.000 2.385 267 Y HA 0.213 4.775 4.550 0.020 0.000 0.346 267 Y C -1.941 174.029 175.900 0.117 0.000 1.270 267 Y CA -2.026 56.133 58.100 0.100 0.000 1.472 267 Y CB -0.775 37.728 38.460 0.071 0.000 1.354 267 Y HN 0.386 nan 8.280 nan 0.000 0.611 268 P HA 0.120 nan 4.420 nan 0.000 0.263 268 P C 0.620 178.056 177.300 0.226 0.000 1.195 268 P CA 1.688 64.880 63.100 0.153 0.000 0.762 268 P CB 0.391 32.130 31.700 0.066 0.000 0.799 269 G N 1.691 110.595 108.800 0.172 0.000 2.234 269 G HA2 -0.316 3.656 3.960 0.019 0.000 0.260 269 G HA3 -0.316 3.656 3.960 0.019 0.000 0.260 269 G C 0.995 176.124 174.900 0.383 0.000 0.987 269 G CA 0.331 45.550 45.100 0.197 0.000 0.625 269 G HN 0.397 nan 8.290 nan 0.000 0.532 270 V N 0.675 120.794 119.914 0.341 0.000 2.323 270 V HA -0.035 4.097 4.120 0.019 0.000 0.244 270 V C 2.421 178.623 176.094 0.181 0.000 1.041 270 V CA 2.694 65.127 62.300 0.222 0.000 1.025 270 V CB -0.315 31.570 31.823 0.104 0.000 0.656 270 V HN 0.581 nan 8.190 nan 0.000 0.451 271 E N 0.508 120.811 120.200 0.171 0.000 2.070 271 E HA -0.343 4.019 4.350 0.019 0.000 0.197 271 E C 2.210 178.901 176.600 0.152 0.000 1.004 271 E CA 1.922 58.410 56.400 0.146 0.000 0.805 271 E CB -0.060 29.721 29.700 0.134 0.000 0.744 271 E HN 0.436 nan 8.360 nan 0.000 0.451 272 K N -0.004 120.505 120.400 0.183 0.000 2.097 272 K HA -0.099 4.233 4.320 0.019 0.000 0.206 272 K C 1.973 178.755 176.600 0.304 0.000 1.049 272 K CA 2.059 58.480 56.287 0.223 0.000 0.933 272 K CB -0.522 32.114 32.500 0.226 0.000 0.717 272 K HN 0.061 nan 8.250 nan 0.000 0.442 273 T N 1.099 115.870 114.554 0.361 0.000 2.746 273 T HA -0.103 4.259 4.350 0.019 0.000 0.267 273 T C 1.648 176.422 174.700 0.124 0.000 1.039 273 T CA 1.500 63.820 62.100 0.367 0.000 1.142 273 T CB -0.107 69.015 68.868 0.423 0.000 0.866 273 T HN 0.123 nan 8.240 nan 0.000 0.444 274 M N 1.147 120.811 119.600 0.107 0.000 2.117 274 M HA -0.008 4.484 4.480 0.019 0.000 0.262 274 M C 2.248 178.569 176.300 0.035 0.000 1.065 274 M CA 1.455 56.791 55.300 0.059 0.000 1.114 274 M CB -1.041 31.602 32.600 0.070 0.000 1.361 274 M HN 0.205 nan 8.290 nan 0.000 0.408 275 K N 0.498 120.927 120.400 0.048 0.000 2.097 275 K HA -0.152 4.180 4.320 0.019 0.000 0.206 275 K C 1.554 178.135 176.600 -0.032 0.000 1.049 275 K CA 1.258 57.561 56.287 0.026 0.000 0.933 275 K CB 0.152 32.685 32.500 0.054 0.000 0.717 275 K HN 0.155 nan 8.250 nan 0.000 0.442 276 E N 0.391 120.527 120.200 -0.107 0.000 2.478 276 E HA 0.099 4.460 4.350 0.019 0.000 0.194 276 E C 0.153 176.583 176.600 -0.283 0.000 1.045 276 E CA 0.364 56.600 56.400 -0.274 0.000 0.868 276 E CB 0.255 29.560 29.700 -0.659 0.000 0.885 276 E HN 0.402 nan 8.360 nan 0.000 0.505 277 A N 1.670 124.388 122.820 -0.171 0.000 2.520 277 A HA -0.028 4.304 4.320 0.019 0.000 0.235 277 A C 0.781 178.320 177.584 -0.075 0.000 1.065 277 A CA 0.121 52.092 52.037 -0.110 0.000 0.764 277 A CB 0.317 19.299 19.000 -0.030 0.000 1.002 277 A HN -0.056 nan 8.150 nan 0.000 0.502 278 D N 0.289 120.653 120.400 -0.061 0.000 2.305 278 D HA 0.282 4.933 4.640 0.019 0.000 0.206 278 D C 0.518 176.815 176.300 -0.006 0.000 0.974 278 D CA 1.605 55.574 54.000 -0.051 0.000 0.871 278 D CB 0.239 40.994 40.800 -0.075 0.000 0.947 278 D HN 0.691 nan 8.370 nan 0.000 0.516 279 A N 0.455 123.305 122.820 0.049 0.000 2.488 279 A HA 0.518 4.849 4.320 0.019 0.000 0.298 279 A C -1.142 176.532 177.584 0.150 0.000 1.044 279 A CA -0.554 51.584 52.037 0.168 0.000 0.693 279 A CB 1.957 21.093 19.000 0.227 0.000 1.272 279 A HN -0.097 nan 8.150 nan 0.000 0.402 280 V N 3.397 123.413 119.914 0.169 0.000 2.378 280 V HA 0.368 4.500 4.120 0.019 0.000 0.288 280 V C -0.341 175.843 176.094 0.150 0.000 1.016 280 V CA -0.169 62.211 62.300 0.133 0.000 0.840 280 V CB 1.274 33.161 31.823 0.107 0.000 0.994 280 V HN 0.711 nan 8.190 nan 0.000 0.431 281 I N 4.732 125.398 120.570 0.160 0.000 2.291 281 I HA 0.519 4.701 4.170 0.019 0.000 0.290 281 I C 0.657 176.854 176.117 0.133 0.000 1.050 281 I CA -0.163 61.232 61.300 0.159 0.000 1.245 281 I CB 1.173 39.308 38.000 0.225 0.000 1.405 281 I HN 0.655 nan 8.210 nan 0.000 0.478 282 A N 8.299 131.188 122.820 0.115 0.000 2.260 282 A HA 0.655 4.987 4.320 0.019 0.000 0.308 282 A C -0.284 177.337 177.584 0.061 0.000 1.254 282 A CA -0.483 51.619 52.037 0.108 0.000 0.874 282 A CB 0.300 19.417 19.000 0.194 0.000 1.153 282 A HN 0.735 nan 8.150 nan 0.000 0.527 283 L N 2.748 123.998 121.223 0.045 0.000 2.259 283 L HA 0.478 4.830 4.340 0.019 0.000 0.288 283 L C 1.051 177.918 176.870 -0.005 0.000 1.051 283 L CA -0.156 54.706 54.840 0.036 0.000 0.824 283 L CB 0.867 42.972 42.059 0.077 0.000 1.206 283 L HN 1.043 nan 8.230 nan 0.000 0.429 284 A N 3.910 126.712 122.820 -0.030 0.000 2.312 284 A HA -0.133 4.198 4.320 0.019 0.000 0.286 284 A C -2.274 175.237 177.584 -0.121 0.000 1.425 284 A CA -0.287 51.713 52.037 -0.062 0.000 0.748 284 A CB -1.692 17.284 19.000 -0.041 0.000 1.126 284 A HN 0.489 nan 8.150 nan 0.000 0.368 285 P HA 0.519 nan 4.420 nan 0.000 0.282 285 P C -0.440 176.563 177.300 -0.495 0.000 1.259 285 P CA -0.355 62.463 63.100 -0.470 0.000 0.826 285 P CB 1.663 32.858 31.700 -0.841 0.000 1.064 286 V N 2.932 122.534 119.914 -0.520 0.000 2.326 286 V HA 0.275 4.407 4.120 0.019 0.000 0.281 286 V C -0.458 175.432 176.094 -0.340 0.000 1.015 286 V CA -0.282 61.824 62.300 -0.324 0.000 0.823 286 V CB 0.090 31.813 31.823 -0.166 0.000 1.009 286 V HN 0.316 nan 8.190 nan 0.000 0.436 287 F N 5.537 125.516 119.950 0.047 0.000 2.334 287 F HA 0.541 5.079 4.527 0.019 0.000 0.367 287 F C 0.563 176.436 175.800 0.123 0.000 1.115 287 F CA -0.729 57.322 58.000 0.085 0.000 1.116 287 F CB 0.794 39.875 39.000 0.136 0.000 1.230 287 F HN 0.689 nan 8.300 nan 0.000 0.484 288 N N 0.253 119.044 118.700 0.152 0.000 3.167 288 N HA 0.236 4.988 4.740 0.019 0.000 0.323 288 N C 0.425 175.608 175.510 -0.545 0.000 1.478 288 N CA -0.760 52.278 53.050 -0.020 0.000 0.753 288 N CB 0.319 38.806 38.487 -0.000 0.000 1.721 288 N HN 0.247 nan 8.380 nan 0.000 0.618 289 D N -1.260 118.671 120.400 -0.782 0.000 2.178 289 D HA -0.187 4.464 4.640 0.019 0.000 0.202 289 D C 0.934 177.050 176.300 -0.306 0.000 0.974 289 D CA 1.468 54.784 54.000 -1.139 0.000 0.841 289 D CB -0.390 40.017 40.800 -0.655 0.000 0.953 289 D HN 0.446 nan 8.370 nan 0.000 0.478 290 Y N 1.517 121.725 120.300 -0.152 0.000 2.314 290 Y HA 0.005 4.569 4.550 0.022 0.000 0.294 290 Y C 2.894 179.048 175.900 0.423 0.000 1.119 290 Y CA 0.545 58.795 58.100 0.250 0.000 1.179 290 Y CB -0.711 37.989 38.460 0.399 0.000 1.025 290 Y HN 0.133 nan 8.280 nan 0.000 0.541 291 S N -1.035 114.846 115.700 0.302 0.000 2.453 291 S HA -0.095 4.386 4.470 0.019 0.000 0.231 291 S C 1.646 176.430 174.600 0.306 0.000 1.005 291 S CA 1.177 59.493 58.200 0.193 0.000 0.949 291 S CB -0.999 62.175 63.200 -0.042 0.000 0.774 291 S HN 0.472 nan 8.310 nan 0.000 0.510 292 T N -1.738 112.942 114.554 0.210 0.000 3.144 292 T HA 0.212 4.573 4.350 0.019 0.000 0.249 292 T C 0.398 175.201 174.700 0.173 0.000 1.089 292 T CA 0.421 62.640 62.100 0.199 0.000 0.989 292 T CB -0.912 68.041 68.868 0.141 0.000 0.992 292 T HN 0.326 nan 8.240 nan 0.000 0.540 293 T N 1.695 116.393 114.554 0.241 0.000 3.782 293 T HA -0.050 4.312 4.350 0.019 0.000 0.383 293 T C 1.144 175.787 174.700 -0.095 0.000 0.762 293 T CA 0.816 62.977 62.100 0.102 0.000 2.005 293 T CB -2.198 66.754 68.868 0.140 0.000 1.765 293 T HN 1.727 nan 8.240 nan 0.000 0.774 294 G N 0.649 109.315 108.800 -0.223 0.000 2.246 294 G HA2 -0.280 3.691 3.960 0.019 0.000 0.273 294 G HA3 -0.280 3.691 3.960 0.019 0.000 0.273 294 G C 0.453 175.320 174.900 -0.055 0.000 1.055 294 G CA 0.663 45.617 45.100 -0.244 0.000 0.851 294 G HN 1.368 nan 8.290 nan 0.000 0.500 295 W N -2.867 118.476 121.300 0.071 0.000 3.834 295 W HA -0.319 4.351 4.660 0.017 0.000 0.320 295 W C 1.855 178.397 176.519 0.039 0.000 1.201 295 W CA 1.392 58.771 57.345 0.057 0.000 0.701 295 W CB -2.309 27.172 29.460 0.034 0.000 2.264 295 W HN 1.006 nan 8.180 nan 0.000 1.413 296 T N -4.088 110.577 114.554 0.186 0.000 3.057 296 T HA 0.061 4.422 4.350 0.019 0.000 0.254 296 T C 0.357 175.133 174.700 0.126 0.000 1.094 296 T CA 1.006 63.184 62.100 0.131 0.000 1.088 296 T CB 0.343 69.258 68.868 0.078 0.000 0.934 296 T HN 0.100 nan 8.240 nan 0.000 0.497 297 D N 0.628 121.118 120.400 0.151 0.000 2.408 297 D HA 0.434 5.085 4.640 0.019 0.000 0.261 297 D C -1.079 175.299 176.300 0.129 0.000 1.190 297 D CA -0.660 53.424 54.000 0.140 0.000 0.910 297 D CB 0.066 40.970 40.800 0.173 0.000 1.097 297 D HN 0.385 nan 8.370 nan 0.000 0.522 298 I N 3.618 124.229 120.570 0.068 0.000 2.465 298 I HA 0.382 4.564 4.170 0.019 0.000 0.291 298 I C -1.801 174.254 176.117 -0.104 0.000 1.014 298 I CA -2.115 59.161 61.300 -0.039 0.000 1.093 298 I CB 2.022 40.027 38.000 0.007 0.000 1.267 298 I HN 0.223 nan 8.210 nan 0.000 0.431 299 P HA 0.011 nan 4.420 nan 0.000 0.268 299 P C -0.663 176.576 177.300 -0.102 0.000 1.204 299 P CA -0.155 62.855 63.100 -0.150 0.000 0.768 299 P CB 0.542 32.114 31.700 -0.213 0.000 0.842 300 D N 3.984 124.363 120.400 -0.034 0.000 2.412 300 D HA -0.001 4.651 4.640 0.019 0.000 0.257 300 D C -1.363 174.933 176.300 -0.007 0.000 1.217 300 D CA -1.590 52.402 54.000 -0.012 0.000 0.897 300 D CB 0.620 41.428 40.800 0.013 0.000 1.132 300 D HN 0.133 nan 8.370 nan 0.000 0.493 301 P HA -0.140 nan 4.420 nan 0.000 0.218 301 P C 0.704 178.017 177.300 0.023 0.000 1.148 301 P CA 1.435 64.526 63.100 -0.016 0.000 0.822 301 P CB 0.217 31.903 31.700 -0.024 0.000 0.784 302 K N -0.467 119.964 120.400 0.052 0.000 2.366 302 K HA -0.001 4.331 4.320 0.019 0.000 0.198 302 K C 1.560 178.292 176.600 0.221 0.000 1.044 302 K CA 0.905 57.258 56.287 0.109 0.000 0.973 302 K CB -0.082 32.466 32.500 0.080 0.000 0.767 302 K HN 0.158 nan 8.250 nan 0.000 0.475 303 K N 0.306 120.816 120.400 0.184 0.000 2.358 303 K HA 0.138 4.470 4.320 0.019 0.000 0.200 303 K C -0.467 176.294 176.600 0.268 0.000 1.030 303 K CA -0.291 56.158 56.287 0.270 0.000 1.097 303 K CB 0.462 33.045 32.500 0.138 0.000 0.862 303 K HN -0.045 nan 8.250 nan 0.000 0.534 304 L N 1.693 122.984 121.223 0.112 0.000 2.276 304 L HA 0.218 4.569 4.340 0.019 0.000 0.286 304 L C -0.746 176.057 176.870 -0.112 0.000 1.061 304 L CA -0.421 54.436 54.840 0.028 0.000 0.807 304 L CB 1.333 43.394 42.059 0.004 0.000 1.177 304 L HN -0.243 nan 8.230 nan 0.000 0.429 305 V N 6.636 126.517 119.914 -0.054 0.000 2.347 305 V HA 0.302 4.434 4.120 0.019 0.000 0.280 305 V C -0.314 175.760 176.094 -0.033 0.000 1.021 305 V CA -0.561 61.672 62.300 -0.112 0.000 0.847 305 V CB 1.308 33.113 31.823 -0.030 0.000 0.990 305 V HN 0.594 nan 8.190 nan 0.000 0.444 306 L N 6.001 127.190 121.223 -0.056 0.000 2.287 306 L HA 0.716 5.068 4.340 0.019 0.000 0.280 306 L C 0.523 177.347 176.870 -0.076 0.000 1.055 306 L CA -0.211 54.622 54.840 -0.013 0.000 0.863 306 L CB 0.760 42.829 42.059 0.017 0.000 1.245 306 L HN 0.669 nan 8.230 nan 0.000 0.432 307 A N 5.064 127.834 122.820 -0.084 0.000 2.621 307 A HA 0.523 4.855 4.320 0.019 0.000 0.329 307 A C 0.259 177.783 177.584 -0.101 0.000 1.458 307 A CA -0.610 51.320 52.037 -0.178 0.000 1.052 307 A CB -0.252 18.643 19.000 -0.175 0.000 1.142 307 A HN 0.665 nan 8.150 nan 0.000 0.523 308 E N 2.298 122.440 120.200 -0.097 0.000 2.385 308 E HA 0.146 4.508 4.350 0.019 0.000 0.254 308 E C -1.534 175.021 176.600 -0.074 0.000 1.228 308 E CA -1.730 54.629 56.400 -0.068 0.000 0.956 308 E CB 0.001 29.670 29.700 -0.052 0.000 1.116 308 E HN 0.252 nan 8.360 nan 0.000 0.507 309 P HA -0.081 nan 4.420 nan 0.000 0.215 309 P C 0.524 177.761 177.300 -0.104 0.000 1.153 309 P CA 1.683 64.730 63.100 -0.089 0.000 0.853 309 P CB 0.264 31.900 31.700 -0.107 0.000 0.788 310 R N -1.516 118.930 120.500 -0.090 0.000 2.616 310 R HA 0.300 4.651 4.340 0.019 0.000 0.427 310 R C -0.221 176.088 176.300 0.014 0.000 1.030 310 R CA 0.071 56.137 56.100 -0.056 0.000 1.133 310 R CB 0.646 30.871 30.300 -0.126 0.000 1.444 310 R HN 0.177 nan 8.270 nan 0.000 0.578 311 S N -1.553 114.133 115.700 -0.024 0.000 2.567 311 S HA 0.524 5.006 4.470 0.019 0.000 0.270 311 S C -0.950 173.598 174.600 -0.088 0.000 1.152 311 S CA -0.794 57.396 58.200 -0.017 0.000 0.835 311 S CB 2.253 65.452 63.200 -0.003 0.000 1.115 311 S HN -0.127 nan 8.310 nan 0.000 0.459 312 V N 1.477 121.349 119.914 -0.071 0.000 2.656 312 V HA 0.646 4.778 4.120 0.019 0.000 0.307 312 V C -0.791 175.310 176.094 0.011 0.000 1.051 312 V CA -0.679 61.527 62.300 -0.157 0.000 0.893 312 V CB 1.855 33.429 31.823 -0.415 0.000 0.999 312 V HN 0.864 nan 8.190 nan 0.000 0.426 313 V N 5.166 125.054 119.914 -0.042 0.000 2.357 313 V HA 0.673 4.805 4.120 0.019 0.000 0.284 313 V C -0.380 175.676 176.094 -0.063 0.000 1.018 313 V CA -0.453 61.829 62.300 -0.029 0.000 0.841 313 V CB 1.623 33.413 31.823 -0.055 0.000 0.991 313 V HN 0.630 nan 8.190 nan 0.000 0.437 314 V N 5.050 124.958 119.914 -0.011 0.000 2.932 314 V HA 0.567 4.698 4.120 0.019 0.000 0.307 314 V C 0.242 176.288 176.094 -0.080 0.000 1.147 314 V CA -0.427 61.803 62.300 -0.116 0.000 0.951 314 V CB 2.009 33.809 31.823 -0.038 0.000 1.031 314 V HN 0.940 nan 8.190 nan 0.000 0.426 315 N N 3.924 122.460 118.700 -0.272 0.000 2.735 315 N HA -0.160 4.592 4.740 0.019 0.000 0.248 315 N C 0.894 176.413 175.510 0.015 0.000 1.083 315 N CA 2.046 55.084 53.050 -0.021 0.000 0.703 315 N CB -1.141 37.441 38.487 0.158 0.000 1.005 315 N HN 2.247 nan 8.380 nan 0.000 0.550 316 G N -1.848 106.923 108.800 -0.049 0.000 2.159 316 G HA2 -0.288 3.683 3.960 0.019 0.000 0.256 316 G HA3 -0.288 3.683 3.960 0.019 0.000 0.256 316 G C 0.119 174.971 174.900 -0.080 0.000 0.977 316 G CA 0.483 45.559 45.100 -0.041 0.000 0.652 316 G HN 0.547 nan 8.290 nan 0.000 0.531 317 I N -0.181 120.321 120.570 -0.113 0.000 2.509 317 I HA 0.516 4.697 4.170 0.019 0.000 0.293 317 I C 0.357 176.240 176.117 -0.390 0.000 1.020 317 I CA -1.098 60.034 61.300 -0.280 0.000 1.088 317 I CB 2.030 39.812 38.000 -0.364 0.000 1.267 317 I HN 0.100 nan 8.210 nan 0.000 0.430 318 R N 5.178 125.408 120.500 -0.451 0.000 2.294 318 R HA 0.525 4.877 4.340 0.019 0.000 0.319 318 R C -1.766 174.236 176.300 -0.497 0.000 0.984 318 R CA -0.348 55.551 56.100 -0.335 0.000 0.861 318 R CB 0.751 30.946 30.300 -0.176 0.000 1.104 318 R HN 0.425 nan 8.270 nan 0.000 0.451 319 F N 6.903 126.817 119.950 -0.060 0.000 2.443 319 F HA 0.360 4.898 4.527 0.019 0.000 0.369 319 F C -1.795 173.977 175.800 -0.048 0.000 1.090 319 F CA -2.300 55.669 58.000 -0.051 0.000 1.129 319 F CB 1.311 40.273 39.000 -0.064 0.000 1.367 319 F HN 0.401 nan 8.300 nan 0.000 0.465 320 P HA 0.045 nan 4.420 nan 0.000 0.271 320 P C 0.089 177.446 177.300 0.096 0.000 1.233 320 P CA 0.138 63.279 63.100 0.069 0.000 0.789 320 P CB 0.913 32.633 31.700 0.035 0.000 0.951 321 S N -2.800 112.959 115.700 0.099 0.000 3.698 321 S HA -0.088 4.394 4.470 0.019 0.000 0.338 321 S C -0.014 174.640 174.600 0.091 0.000 1.089 321 S CA 0.531 58.797 58.200 0.109 0.000 0.991 321 S CB -2.169 61.066 63.200 0.059 0.000 0.909 321 S HN 0.435 nan 8.310 nan 0.000 0.485 322 V N 2.340 122.338 119.914 0.141 0.000 2.380 322 V HA 0.288 4.419 4.120 0.019 0.000 0.286 322 V C 0.307 176.515 176.094 0.190 0.000 1.015 322 V CA -0.627 61.726 62.300 0.088 0.000 0.834 322 V CB 1.036 32.863 31.823 0.006 0.000 1.009 322 V HN 0.559 nan 8.190 nan 0.000 0.428 323 H N 3.976 123.044 119.070 -0.002 0.000 2.722 323 H HA 0.128 4.696 4.556 0.020 0.000 0.328 323 H C 0.863 176.203 175.328 0.020 0.000 1.067 323 H CA -0.799 55.248 56.048 -0.001 0.000 1.447 323 H CB 2.041 31.804 29.762 0.002 0.000 1.469 323 H HN 0.515 nan 8.280 nan 0.000 0.544 324 L N 3.988 125.274 121.223 0.106 0.000 2.043 324 L HA -0.219 4.133 4.340 0.019 0.000 0.212 324 L C 2.358 179.303 176.870 0.124 0.000 1.075 324 L CA 1.791 56.689 54.840 0.096 0.000 0.752 324 L CB -0.552 41.526 42.059 0.032 0.000 0.891 324 L HN 0.597 nan 8.230 nan 0.000 0.432 325 K N -0.766 119.689 120.400 0.091 0.000 2.057 325 K HA -0.195 4.137 4.320 0.019 0.000 0.207 325 K C 1.632 178.272 176.600 0.066 0.000 1.049 325 K CA 1.807 58.135 56.287 0.068 0.000 0.931 325 K CB -0.190 32.340 32.500 0.050 0.000 0.714 325 K HN 0.423 nan 8.250 nan 0.000 0.440 326 D N -0.257 120.194 120.400 0.085 0.000 2.117 326 D HA -0.173 4.479 4.640 0.019 0.000 0.198 326 D C 1.786 178.116 176.300 0.050 0.000 0.982 326 D CA 0.949 54.980 54.000 0.052 0.000 0.828 326 D CB -0.476 40.347 40.800 0.038 0.000 0.967 326 D HN 0.291 nan 8.370 nan 0.000 0.464 327 Y N 1.749 122.019 120.300 -0.049 0.000 2.114 327 Y HA -0.173 4.389 4.550 0.020 0.000 0.284 327 Y C 2.212 178.039 175.900 -0.122 0.000 1.143 327 Y CA 1.382 59.425 58.100 -0.096 0.000 1.135 327 Y CB -0.520 37.877 38.460 -0.105 0.000 0.980 327 Y HN -0.121 nan 8.280 nan 0.000 0.499 328 L N -0.754 120.372 121.223 -0.161 0.000 2.046 328 L HA -0.235 4.116 4.340 0.019 0.000 0.208 328 L C 2.367 179.161 176.870 -0.126 0.000 1.077 328 L CA 1.842 56.532 54.840 -0.251 0.000 0.747 328 L CB -0.964 41.077 42.059 -0.030 0.000 0.896 328 L HN 0.231 nan 8.230 nan 0.000 0.432 329 T N -0.934 113.588 114.554 -0.054 0.000 2.708 329 T HA -0.233 4.129 4.350 0.019 0.000 0.266 329 T C 2.030 176.703 174.700 -0.045 0.000 1.037 329 T CA 1.532 63.620 62.100 -0.021 0.000 1.146 329 T CB -0.179 68.685 68.868 -0.007 0.000 0.865 329 T HN 0.160 nan 8.240 nan 0.000 0.435 330 R N 0.656 121.105 120.500 -0.085 0.000 2.075 330 R HA 0.055 4.407 4.340 0.019 0.000 0.232 330 R C 2.209 178.436 176.300 -0.123 0.000 1.126 330 R CA 0.937 56.983 56.100 -0.090 0.000 0.963 330 R CB -0.784 29.464 30.300 -0.088 0.000 0.858 330 R HN 0.286 nan 8.270 nan 0.000 0.435 331 L N 0.209 121.283 121.223 -0.247 0.000 2.093 331 L HA 0.086 4.438 4.340 0.019 0.000 0.208 331 L C 2.065 178.935 176.870 0.001 0.000 1.085 331 L CA 2.024 56.713 54.840 -0.252 0.000 0.755 331 L CB -0.804 40.855 42.059 -0.666 0.000 0.904 331 L HN 0.262 nan 8.230 nan 0.000 0.435 332 A N -0.963 121.900 122.820 0.071 0.000 1.940 332 A HA -0.284 4.048 4.320 0.019 0.000 0.219 332 A C 2.176 179.800 177.584 0.066 0.000 1.176 332 A CA 1.979 54.111 52.037 0.158 0.000 0.631 332 A CB -0.583 18.495 19.000 0.131 0.000 0.814 332 A HN 0.670 nan 8.150 nan 0.000 0.446 333 Q N -1.032 118.781 119.800 0.023 0.000 2.297 333 Q HA -0.045 4.307 4.340 0.019 0.000 0.204 333 Q C 1.357 177.362 176.000 0.009 0.000 0.962 333 Q CA 1.066 56.875 55.803 0.009 0.000 0.879 333 Q CB 0.073 28.808 28.738 -0.005 0.000 0.947 333 Q HN 0.465 nan 8.270 nan 0.000 0.462 334 K N -0.453 119.953 120.400 0.010 0.000 2.391 334 K HA 0.178 4.509 4.320 0.019 0.000 0.197 334 K C 0.264 176.881 176.600 0.028 0.000 1.087 334 K CA 0.012 56.304 56.287 0.008 0.000 1.012 334 K CB 0.796 33.290 32.500 -0.011 0.000 0.925 334 K HN -0.005 nan 8.250 nan 0.000 0.547 335 V N 3.058 123.006 119.914 0.056 0.000 2.775 335 V HA 0.067 4.199 4.120 0.019 0.000 0.299 335 V C 0.275 176.397 176.094 0.046 0.000 1.062 335 V CA -0.154 62.194 62.300 0.081 0.000 1.063 335 V CB 1.273 33.202 31.823 0.177 0.000 0.994 335 V HN 0.429 nan 8.190 nan 0.000 0.483 336 S N 4.996 120.720 115.700 0.040 0.000 2.672 336 S HA 0.506 4.987 4.470 0.019 0.000 0.276 336 S C -0.326 174.279 174.600 0.008 0.000 1.207 336 S CA -0.742 57.470 58.200 0.021 0.000 1.002 336 S CB 1.180 64.392 63.200 0.021 0.000 0.998 336 S HN 0.709 nan 8.310 nan 0.000 0.542 337 K N 1.093 121.493 120.400 0.000 0.000 2.378 337 K HA 0.218 4.549 4.320 0.019 0.000 0.288 337 K C -0.901 175.698 176.600 -0.002 0.000 1.057 337 K CA 0.426 56.707 56.287 -0.010 0.000 0.971 337 K CB -0.139 32.358 32.500 -0.006 0.000 0.975 337 K HN 0.617 nan 8.250 nan 0.000 0.475 338 K N 3.550 123.945 120.400 -0.009 0.000 2.579 338 K HA 0.096 4.428 4.320 0.019 0.000 0.225 338 K C 0.030 176.633 176.600 0.005 0.000 0.992 338 K CA -0.248 56.042 56.287 0.004 0.000 1.018 338 K CB 1.149 33.657 32.500 0.013 0.000 1.249 338 K HN 0.750 nan 8.250 nan 0.000 0.489 339 T N -2.234 112.330 114.554 0.017 0.000 3.129 339 T HA 0.012 4.374 4.350 0.019 0.000 0.251 339 T C 1.779 176.512 174.700 0.055 0.000 1.117 339 T CA 0.466 62.584 62.100 0.030 0.000 1.034 339 T CB 0.231 69.118 68.868 0.033 0.000 0.968 339 T HN 0.489 nan 8.240 nan 0.000 0.526 340 G N 2.362 111.194 108.800 0.054 0.000 2.469 340 G HA2 -0.270 3.702 3.960 0.019 0.000 0.219 340 G HA3 -0.270 3.702 3.960 0.019 0.000 0.219 340 G C 1.909 176.883 174.900 0.122 0.000 1.150 340 G CA 1.336 46.482 45.100 0.078 0.000 0.763 340 G HN 0.718 nan 8.290 nan 0.000 0.561 341 S N 0.332 116.090 115.700 0.095 0.000 2.383 341 S HA -0.013 4.469 4.470 0.019 0.000 0.227 341 S C 2.254 176.982 174.600 0.214 0.000 1.026 341 S CA 1.212 59.492 58.200 0.132 0.000 0.981 341 S CB -0.350 62.888 63.200 0.063 0.000 0.818 341 S HN 0.193 nan 8.310 nan 0.000 0.472 342 L N 2.485 123.797 121.223 0.148 0.000 2.056 342 L HA -0.024 4.328 4.340 0.019 0.000 0.207 342 L C 1.760 178.761 176.870 0.219 0.000 1.078 342 L CA 1.913 56.858 54.840 0.175 0.000 0.749 342 L CB -0.822 41.297 42.059 0.100 0.000 0.901 342 L HN 0.129 nan 8.230 nan 0.000 0.433 343 D N -0.800 119.699 120.400 0.166 0.000 2.104 343 D HA -0.278 4.374 4.640 0.019 0.000 0.194 343 D C 2.044 178.430 176.300 0.143 0.000 0.994 343 D CA 1.676 55.756 54.000 0.133 0.000 0.830 343 D CB -0.429 40.436 40.800 0.107 0.000 0.959 343 D HN 0.379 nan 8.370 nan 0.000 0.452 344 F N 0.915 120.911 119.950 0.077 0.000 2.065 344 F HA -0.262 4.277 4.527 0.019 0.000 0.298 344 F C 2.215 178.071 175.800 0.093 0.000 1.112 344 F CA 1.314 59.357 58.000 0.071 0.000 1.212 344 F CB -0.532 38.511 39.000 0.073 0.000 0.975 344 F HN -0.093 nan 8.300 nan 0.000 0.476 345 F N 1.407 121.420 119.950 0.105 0.000 2.091 345 F HA -0.236 4.302 4.527 0.020 0.000 0.299 345 F C 2.282 178.028 175.800 -0.090 0.000 1.103 345 F CA 2.256 60.259 58.000 0.005 0.000 1.228 345 F CB -0.680 38.361 39.000 0.067 0.000 0.984 345 F HN -0.109 nan 8.300 nan 0.000 0.477 346 K N 0.052 120.407 120.400 -0.075 0.000 2.147 346 K HA -0.161 4.171 4.320 0.019 0.000 0.205 346 K C 2.316 178.771 176.600 -0.242 0.000 1.049 346 K CA 1.509 57.689 56.287 -0.178 0.000 0.936 346 K CB -0.439 32.066 32.500 0.008 0.000 0.722 346 K HN 0.441 nan 8.250 nan 0.000 0.446 347 S N 1.026 116.583 115.700 -0.238 0.000 2.447 347 S HA -0.075 4.407 4.470 0.019 0.000 0.233 347 S C 1.877 176.286 174.600 -0.319 0.000 1.006 347 S CA 0.731 58.782 58.200 -0.248 0.000 0.957 347 S CB -0.406 62.651 63.200 -0.239 0.000 0.773 347 S HN 0.207 nan 8.310 nan 0.000 0.507 348 L N 0.822 121.786 121.223 -0.431 0.000 2.156 348 L HA 0.026 4.378 4.340 0.019 0.000 0.208 348 L C 0.422 177.125 176.870 -0.279 0.000 1.095 348 L CA 0.422 55.035 54.840 -0.377 0.000 0.770 348 L CB -0.974 40.835 42.059 -0.417 0.000 0.914 348 L HN 0.286 nan 8.230 nan 0.000 0.439 349 N N -0.147 118.376 118.700 -0.295 0.000 2.714 349 N HA -0.221 4.530 4.740 0.019 0.000 0.253 349 N C 0.767 176.162 175.510 -0.191 0.000 1.024 349 N CA 0.805 53.727 53.050 -0.213 0.000 0.726 349 N CB -0.786 37.616 38.487 -0.142 0.000 0.908 349 N HN 0.462 nan 8.380 nan 0.000 0.542 350 A N -0.265 122.404 122.820 -0.253 0.000 2.123 350 A HA 0.460 4.792 4.320 0.019 0.000 0.214 350 A C 1.441 178.963 177.584 -0.104 0.000 1.152 350 A CA 1.502 53.440 52.037 -0.165 0.000 0.728 350 A CB -0.024 18.875 19.000 -0.170 0.000 0.814 350 A HN 1.404 nan 8.150 nan 0.000 0.464 351 G N -0.507 108.225 108.800 -0.114 0.000 2.795 351 G HA2 -0.112 3.860 3.960 0.019 0.000 0.664 351 G HA3 -0.112 3.860 3.960 0.019 0.000 0.664 351 G C -0.596 174.302 174.900 -0.002 0.000 1.381 351 G CA -0.258 44.811 45.100 -0.051 0.000 0.853 351 G HN 0.418 nan 8.290 nan 0.000 0.545 352 E N -0.751 119.460 120.200 0.017 0.000 2.345 352 E HA 0.382 4.744 4.350 0.019 0.000 0.259 352 E C 0.670 177.257 176.600 -0.023 0.000 1.117 352 E CA -0.901 55.521 56.400 0.037 0.000 0.913 352 E CB 1.461 31.185 29.700 0.040 0.000 1.057 352 E HN 0.683 nan 8.360 nan 0.000 0.432 353 L N 2.417 123.586 121.223 -0.091 0.000 2.601 353 L HA -0.085 4.267 4.340 0.019 0.000 0.277 353 L C 0.518 177.317 176.870 -0.117 0.000 1.219 353 L CA 0.619 55.334 54.840 -0.207 0.000 0.915 353 L CB 0.083 41.836 42.059 -0.510 0.000 1.160 353 L HN 0.302 nan 8.230 nan 0.000 0.494 354 K N 6.521 126.869 120.400 -0.088 0.000 2.383 354 K HA 0.155 4.487 4.320 0.019 0.000 0.286 354 K C -0.925 175.643 176.600 -0.054 0.000 1.051 354 K CA 0.094 56.348 56.287 -0.055 0.000 0.974 354 K CB 0.255 32.730 32.500 -0.042 0.000 0.968 354 K HN 0.697 nan 8.250 nan 0.000 0.475 355 K N 2.289 122.666 120.400 -0.038 0.000 2.259 355 K HA 0.426 4.758 4.320 0.019 0.000 0.249 355 K C -0.658 175.931 176.600 -0.018 0.000 0.942 355 K CA -0.977 55.293 56.287 -0.029 0.000 0.816 355 K CB 1.946 34.432 32.500 -0.024 0.000 1.155 355 K HN 0.694 nan 8.250 nan 0.000 0.428 356 A N 1.448 124.260 122.820 -0.014 0.000 2.407 356 A HA 0.501 4.833 4.320 0.019 0.000 0.248 356 A C 0.064 177.644 177.584 -0.006 0.000 1.082 356 A CA -0.227 51.804 52.037 -0.010 0.000 0.785 356 A CB 0.276 19.271 19.000 -0.008 0.000 1.020 356 A HN 0.794 nan 8.150 nan 0.000 0.489 357 A N 2.960 125.778 122.820 -0.005 0.000 2.346 357 A HA 0.586 4.918 4.320 0.019 0.000 0.252 357 A C -2.142 175.442 177.584 -0.000 0.000 1.089 357 A CA -1.212 50.824 52.037 -0.002 0.000 0.797 357 A CB -0.795 18.204 19.000 -0.001 0.000 1.047 357 A HN 0.682 nan 8.150 nan 0.000 0.494 358 P HA 0.232 nan 4.420 nan 0.000 0.262 358 P C -0.171 177.132 177.300 0.005 0.000 1.182 358 P CA 0.573 63.675 63.100 0.004 0.000 0.761 358 P CB 0.319 32.023 31.700 0.006 0.000 0.795 359 A N 2.753 125.576 122.820 0.006 0.000 2.386 359 A HA 0.171 4.503 4.320 0.019 0.000 0.248 359 A C 0.398 177.987 177.584 0.008 0.000 1.082 359 A CA -0.363 51.678 52.037 0.007 0.000 0.789 359 A CB -0.065 18.941 19.000 0.010 0.000 1.025 359 A HN 0.542 nan 8.150 nan 0.000 0.490 360 D N 1.768 122.172 120.400 0.007 0.000 2.472 360 D HA 0.054 4.706 4.640 0.019 0.000 0.248 360 D C -1.237 175.069 176.300 0.010 0.000 1.174 360 D CA -1.290 52.714 54.000 0.007 0.000 0.883 360 D CB 0.788 41.591 40.800 0.005 0.000 1.149 360 D HN 0.183 nan 8.370 nan 0.000 0.488 361 P HA -0.112 nan 4.420 nan 0.000 0.222 361 P C 0.822 178.131 177.300 0.014 0.000 1.147 361 P CA 0.798 63.907 63.100 0.015 0.000 0.790 361 P CB 0.078 31.787 31.700 0.015 0.000 0.780 362 S N -1.804 113.901 115.700 0.009 0.000 2.535 362 S HA 0.378 4.860 4.470 0.019 0.000 0.214 362 S C 1.145 175.748 174.600 0.005 0.000 0.980 362 S CA -0.253 57.951 58.200 0.006 0.000 0.907 362 S CB -0.526 62.676 63.200 0.003 0.000 0.790 362 S HN 0.149 nan 8.310 nan 0.000 0.510 363 A N 2.791 125.615 122.820 0.007 0.000 2.366 363 A HA 0.567 4.898 4.320 0.019 0.000 0.249 363 A C -2.545 175.046 177.584 0.010 0.000 1.084 363 A CA -1.439 50.602 52.037 0.007 0.000 0.794 363 A CB -0.582 18.423 19.000 0.007 0.000 1.034 363 A HN 0.238 nan 8.150 nan 0.000 0.491 364 P HA 0.125 nan 4.420 nan 0.000 0.265 364 P C -0.276 177.041 177.300 0.028 0.000 1.193 364 P CA -0.162 62.947 63.100 0.016 0.000 0.765 364 P CB 0.236 31.943 31.700 0.012 0.000 0.823 365 L N 5.730 126.979 121.223 0.043 0.000 2.525 365 L HA 0.128 4.479 4.340 0.019 0.000 0.278 365 L C -0.116 176.782 176.870 0.048 0.000 1.218 365 L CA 0.441 55.313 54.840 0.053 0.000 0.878 365 L CB 0.010 42.119 42.059 0.082 0.000 1.127 365 L HN 0.220 nan 8.230 nan 0.000 0.492 366 V N 2.115 122.049 119.914 0.034 0.000 3.046 366 V HA 0.530 4.662 4.120 0.019 0.000 0.316 366 V C 0.841 176.947 176.094 0.021 0.000 1.104 366 V CA -0.458 61.859 62.300 0.027 0.000 1.006 366 V CB 1.493 33.326 31.823 0.017 0.000 1.058 366 V HN 0.810 nan 8.190 nan 0.000 0.440 367 N N 1.947 120.658 118.700 0.017 0.000 2.061 367 N HA -0.175 4.577 4.740 0.019 0.000 0.193 367 N C 1.676 177.187 175.510 0.002 0.000 1.030 367 N CA 2.593 55.650 53.050 0.011 0.000 0.856 367 N CB -0.287 38.208 38.487 0.012 0.000 1.023 367 N HN 1.008 nan 8.380 nan 0.000 0.424 368 A N -0.212 122.609 122.820 0.001 0.000 1.978 368 A HA -0.154 4.178 4.320 0.019 0.000 0.220 368 A C 2.131 179.709 177.584 -0.010 0.000 1.170 368 A CA 1.885 53.919 52.037 -0.004 0.000 0.636 368 A CB -0.711 18.287 19.000 -0.004 0.000 0.810 368 A HN 0.537 nan 8.150 nan 0.000 0.448 369 E N 0.216 120.413 120.200 -0.005 0.000 2.112 369 E HA -0.048 4.313 4.350 0.019 0.000 0.190 369 E C 1.660 178.248 176.600 -0.020 0.000 0.979 369 E CA 0.987 57.383 56.400 -0.006 0.000 0.814 369 E CB -0.382 29.323 29.700 0.008 0.000 0.762 369 E HN 0.628 nan 8.360 nan 0.000 0.460 370 I N 0.643 121.198 120.570 -0.024 0.000 2.127 370 I HA -0.287 3.894 4.170 0.019 0.000 0.241 370 I C 2.416 178.454 176.117 -0.131 0.000 1.075 370 I CA 1.248 62.508 61.300 -0.067 0.000 1.334 370 I CB -0.493 37.475 38.000 -0.052 0.000 1.040 370 I HN 0.211 nan 8.210 nan 0.000 0.405 371 A N 0.636 123.404 122.820 -0.088 0.000 1.933 371 A HA -0.254 4.077 4.320 0.019 0.000 0.218 371 A C 2.456 179.993 177.584 -0.078 0.000 1.175 371 A CA 1.810 53.796 52.037 -0.086 0.000 0.628 371 A CB -0.690 18.292 19.000 -0.029 0.000 0.814 371 A HN 0.369 nan 8.150 nan 0.000 0.444 372 R N -0.438 120.031 120.500 -0.052 0.000 2.073 372 R HA -0.179 4.172 4.340 0.019 0.000 0.234 372 R C 2.322 178.594 176.300 -0.048 0.000 1.134 372 R CA 1.912 57.990 56.100 -0.037 0.000 0.952 372 R CB -0.327 29.962 30.300 -0.019 0.000 0.850 372 R HN 0.693 nan 8.270 nan 0.000 0.433 373 Q N -0.321 119.442 119.800 -0.062 0.000 2.167 373 Q HA -0.088 4.264 4.340 0.019 0.000 0.202 373 Q C 2.153 178.089 176.000 -0.106 0.000 0.970 373 Q CA 1.393 57.164 55.803 -0.053 0.000 0.855 373 Q CB 0.197 28.923 28.738 -0.021 0.000 0.911 373 Q HN 0.238 nan 8.270 nan 0.000 0.438 374 V N 1.143 120.913 119.914 -0.240 0.000 2.358 374 V HA -0.241 3.890 4.120 0.019 0.000 0.246 374 V C 2.155 178.172 176.094 -0.128 0.000 1.047 374 V CA 1.925 64.037 62.300 -0.314 0.000 1.035 374 V CB -0.494 31.011 31.823 -0.530 0.000 0.658 374 V HN 0.396 nan 8.190 nan 0.000 0.452 375 E N 0.495 120.640 120.200 -0.091 0.000 2.110 375 E HA -0.225 4.136 4.350 0.019 0.000 0.193 375 E C 2.149 178.741 176.600 -0.015 0.000 0.988 375 E CA 1.297 57.675 56.400 -0.037 0.000 0.804 375 E CB -0.206 29.483 29.700 -0.019 0.000 0.745 375 E HN 0.577 nan 8.360 nan 0.000 0.458 376 A N 0.569 123.381 122.820 -0.014 0.000 2.121 376 A HA -0.072 4.260 4.320 0.019 0.000 0.218 376 A C 1.976 179.570 177.584 0.016 0.000 1.154 376 A CA 0.655 52.694 52.037 0.004 0.000 0.679 376 A CB -0.316 18.688 19.000 0.007 0.000 0.795 376 A HN 0.304 nan 8.150 nan 0.000 0.458 377 L N -0.289 120.945 121.223 0.018 0.000 2.554 377 L HA 0.142 4.493 4.340 0.019 0.000 0.226 377 L C 0.072 176.962 176.870 0.033 0.000 1.137 377 L CA -0.243 54.622 54.840 0.041 0.000 0.863 377 L CB -0.268 41.838 42.059 0.077 0.000 0.985 377 L HN 0.281 nan 8.230 nan 0.000 0.451 378 L N 0.864 122.098 121.223 0.018 0.000 2.410 378 L HA 0.142 4.494 4.340 0.019 0.000 0.273 378 L C 0.661 177.541 176.870 0.016 0.000 1.144 378 L CA 0.086 54.935 54.840 0.015 0.000 0.863 378 L CB 0.556 42.619 42.059 0.006 0.000 1.140 378 L HN 0.183 nan 8.230 nan 0.000 0.463 379 T N -0.292 114.272 114.554 0.017 0.000 2.858 379 T HA 0.446 4.808 4.350 0.019 0.000 0.285 379 T C -2.272 172.433 174.700 0.009 0.000 1.052 379 T CA -1.872 60.237 62.100 0.014 0.000 1.009 379 T CB 1.943 70.822 68.868 0.018 0.000 1.241 379 T HN 0.172 nan 8.240 nan 0.000 0.542 380 P HA 0.081 nan 4.420 nan 0.000 0.225 380 P C 0.708 178.011 177.300 0.005 0.000 1.148 380 P CA 0.779 63.878 63.100 -0.001 0.000 0.779 380 P CB -0.037 31.660 31.700 -0.005 0.000 0.780 381 N N -1.550 117.158 118.700 0.013 0.000 2.251 381 N HA 0.034 4.786 4.740 0.019 0.000 0.217 381 N C -0.508 175.023 175.510 0.035 0.000 1.124 381 N CA 0.142 53.205 53.050 0.022 0.000 0.843 381 N CB -0.086 38.413 38.487 0.020 0.000 1.024 381 N HN -0.127 nan 8.380 nan 0.000 0.501 382 T N -0.351 114.221 114.554 0.030 0.000 2.875 382 T HA 0.411 4.773 4.350 0.019 0.000 0.284 382 T C -0.369 174.347 174.700 0.027 0.000 0.995 382 T CA -0.221 61.899 62.100 0.034 0.000 1.060 382 T CB 1.606 70.489 68.868 0.025 0.000 0.967 382 T HN -0.073 nan 8.240 nan 0.000 0.476 383 T N 2.235 116.802 114.554 0.020 0.000 2.824 383 T HA 0.517 4.879 4.350 0.019 0.000 0.282 383 T C -0.489 174.149 174.700 -0.105 0.000 0.993 383 T CA -0.529 61.535 62.100 -0.060 0.000 0.967 383 T CB 1.270 70.061 68.868 -0.129 0.000 0.960 383 T HN 0.323 nan 8.240 nan 0.000 0.441 384 V N 4.852 124.687 119.914 -0.131 0.000 2.370 384 V HA 0.416 4.548 4.120 0.019 0.000 0.283 384 V C -0.240 175.751 176.094 -0.172 0.000 1.023 384 V CA -0.930 61.301 62.300 -0.115 0.000 0.857 384 V CB 1.277 33.041 31.823 -0.097 0.000 0.985 384 V HN 0.726 nan 8.190 nan 0.000 0.443 385 I N 4.587 125.075 120.570 -0.136 0.000 2.297 385 I HA 0.518 4.700 4.170 0.019 0.000 0.291 385 I C 0.536 176.675 176.117 0.037 0.000 1.033 385 I CA -0.183 61.058 61.300 -0.098 0.000 1.253 385 I CB 1.053 38.932 38.000 -0.202 0.000 1.396 385 I HN 0.674 nan 8.210 nan 0.000 0.476 386 A N 5.802 128.708 122.820 0.144 0.000 2.267 386 A HA 0.518 4.850 4.320 0.019 0.000 0.315 386 A C 0.045 177.941 177.584 0.520 0.000 1.297 386 A CA -0.587 51.590 52.037 0.233 0.000 0.865 386 A CB 0.640 19.690 19.000 0.085 0.000 1.165 386 A HN 0.646 nan 8.150 nan 0.000 0.513 387 E N 1.827 122.261 120.200 0.391 0.000 2.390 387 E HA 0.309 4.671 4.350 0.019 0.000 0.261 387 E C 0.117 176.783 176.600 0.111 0.000 1.076 387 E CA 0.193 56.814 56.400 0.368 0.000 0.905 387 E CB 0.480 30.303 29.700 0.205 0.000 0.984 387 E HN 0.549 nan 8.360 nan 0.000 0.427 388 T N 2.937 117.433 114.554 -0.096 0.000 2.866 388 T HA 0.447 4.809 4.350 0.019 0.000 0.293 388 T C 0.271 174.579 174.700 -0.653 0.000 1.005 388 T CA 0.953 62.498 62.100 -0.925 0.000 1.162 388 T CB -0.234 68.305 68.868 -0.550 0.000 0.968 388 T HN 0.714 nan 8.240 nan 0.000 0.530 389 G N 3.123 111.427 108.800 -0.827 0.000 2.302 389 G HA2 -0.016 3.956 3.960 0.019 0.000 0.276 389 G HA3 -0.016 3.956 3.960 0.019 0.000 0.276 389 G C 0.167 175.020 174.900 -0.080 0.000 1.316 389 G CA -0.147 44.769 45.100 -0.308 0.000 0.988 389 G HN 0.492 nan 8.290 nan 0.000 0.479 390 D N -0.123 120.317 120.400 0.067 0.000 2.310 390 D HA 0.030 4.682 4.640 0.019 0.000 0.212 390 D C 2.445 178.891 176.300 0.243 0.000 0.965 390 D CA 1.760 55.890 54.000 0.218 0.000 0.879 390 D CB -0.011 40.859 40.800 0.117 0.000 0.921 390 D HN 0.254 nan 8.370 nan 0.000 0.510 391 S N -0.383 115.408 115.700 0.151 0.000 2.419 391 S HA -0.152 4.329 4.470 0.019 0.000 0.235 391 S C 1.416 176.203 174.600 0.311 0.000 1.019 391 S CA 0.489 58.797 58.200 0.180 0.000 0.982 391 S CB -0.261 63.024 63.200 0.141 0.000 0.789 391 S HN 0.457 nan 8.310 nan 0.000 0.490 392 W N 1.286 122.632 121.300 0.076 0.000 2.317 392 W HA -0.074 4.596 4.660 0.018 0.000 0.318 392 W C 1.805 178.248 176.519 -0.125 0.000 1.227 392 W CA 0.500 57.809 57.345 -0.061 0.000 1.269 392 W CB -1.369 27.786 29.460 -0.508 0.000 1.155 392 W HN 0.343 nan 8.180 nan 0.000 0.484 393 F N 0.099 120.237 119.950 0.314 0.000 2.234 393 F HA -0.131 4.407 4.527 0.019 0.000 0.296 393 F C 2.212 178.112 175.800 0.167 0.000 1.089 393 F CA 1.136 59.256 58.000 0.201 0.000 1.343 393 F CB -1.165 37.872 39.000 0.062 0.000 1.040 393 F HN -0.183 nan 8.300 nan 0.000 0.498 394 N N 0.683 119.561 118.700 0.297 0.000 2.084 394 N HA -0.153 4.599 4.740 0.019 0.000 0.190 394 N C 2.091 177.691 175.510 0.149 0.000 1.030 394 N CA 1.519 54.673 53.050 0.174 0.000 0.849 394 N CB -0.758 37.796 38.487 0.111 0.000 1.012 394 N HN 0.263 nan 8.380 nan 0.000 0.423 395 A N 0.736 123.652 122.820 0.160 0.000 1.933 395 A HA -0.185 4.147 4.320 0.019 0.000 0.218 395 A C 2.198 179.872 177.584 0.150 0.000 1.175 395 A CA 1.551 53.651 52.037 0.104 0.000 0.628 395 A CB -0.607 18.419 19.000 0.043 0.000 0.814 395 A HN 0.268 nan 8.150 nan 0.000 0.444 396 Q N -0.006 119.942 119.800 0.248 0.000 2.226 396 Q HA -0.072 4.280 4.340 0.019 0.000 0.204 396 Q C 1.931 178.131 176.000 0.335 0.000 0.975 396 Q CA 1.560 57.525 55.803 0.270 0.000 0.866 396 Q CB -0.263 28.647 28.738 0.287 0.000 0.915 396 Q HN 0.669 nan 8.270 nan 0.000 0.440 397 R N -1.018 119.653 120.500 0.284 0.000 2.307 397 R HA 0.146 4.498 4.340 0.019 0.000 0.199 397 R C 0.072 176.483 176.300 0.185 0.000 1.000 397 R CA 0.060 56.297 56.100 0.229 0.000 1.023 397 R CB 0.045 30.416 30.300 0.118 0.000 0.908 397 R HN 0.287 nan 8.270 nan 0.000 0.473 398 M N 1.219 120.918 119.600 0.165 0.000 2.211 398 M HA 0.120 4.612 4.480 0.019 0.000 0.356 398 M C 0.027 176.413 176.300 0.143 0.000 1.216 398 M CA -0.413 54.953 55.300 0.109 0.000 1.134 398 M CB 1.189 33.820 32.600 0.051 0.000 1.564 398 M HN -0.340 nan 8.290 nan 0.000 0.463 399 K N 3.956 124.430 120.400 0.122 0.000 2.312 399 K HA 0.386 4.718 4.320 0.019 0.000 0.287 399 K C -1.390 175.255 176.600 0.074 0.000 1.062 399 K CA 0.059 56.427 56.287 0.135 0.000 0.934 399 K CB 0.275 32.851 32.500 0.127 0.000 1.027 399 K HN 0.619 nan 8.250 nan 0.000 0.478 400 L N 7.874 129.129 121.223 0.054 0.000 2.265 400 L HA 0.410 4.761 4.340 0.019 0.000 0.288 400 L C -1.857 175.010 176.870 -0.005 0.000 1.058 400 L CA -2.301 52.543 54.840 0.007 0.000 0.809 400 L CB 1.161 43.203 42.059 -0.028 0.000 1.179 400 L HN 0.617 nan 8.230 nan 0.000 0.429 401 P HA 0.026 nan 4.420 nan 0.000 0.268 401 P C -0.740 176.541 177.300 -0.031 0.000 1.205 401 P CA -0.412 62.682 63.100 -0.009 0.000 0.771 401 P CB 0.425 32.124 31.700 -0.000 0.000 0.858 402 N N 1.297 119.971 118.700 -0.043 0.000 2.359 402 N HA 0.180 4.932 4.740 0.019 0.000 0.261 402 N C 1.689 177.169 175.510 -0.049 0.000 1.267 402 N CA 1.881 54.891 53.050 -0.066 0.000 0.864 402 N CB -0.373 38.069 38.487 -0.075 0.000 1.063 402 N HN 0.774 nan 8.380 nan 0.000 0.474 403 G N 0.202 108.971 108.800 -0.052 0.000 2.279 403 G HA2 -0.208 3.764 3.960 0.019 0.000 0.223 403 G HA3 -0.208 3.764 3.960 0.019 0.000 0.223 403 G C 0.247 175.138 174.900 -0.014 0.000 1.015 403 G CA 0.121 45.203 45.100 -0.031 0.000 0.621 403 G HN 0.907 nan 8.290 nan 0.000 0.506 404 A N 1.077 123.886 122.820 -0.018 0.000 2.425 404 A HA 0.694 5.026 4.320 0.019 0.000 0.249 404 A C 0.611 178.187 177.584 -0.014 0.000 1.084 404 A CA 0.356 52.387 52.037 -0.011 0.000 0.781 404 A CB 0.345 19.336 19.000 -0.015 0.000 1.019 404 A HN 0.427 nan 8.150 nan 0.000 0.490 405 R N 0.821 121.316 120.500 -0.009 0.000 2.778 405 R HA 0.649 5.000 4.340 0.019 0.000 0.277 405 R C -1.340 174.911 176.300 -0.083 0.000 0.977 405 R CA -0.748 55.345 56.100 -0.011 0.000 0.950 405 R CB 1.613 31.940 30.300 0.046 0.000 1.165 405 R HN 0.428 nan 8.270 nan 0.000 0.474 406 V N 2.076 121.914 119.914 -0.128 0.000 2.604 406 V HA 0.330 4.461 4.120 0.019 0.000 0.305 406 V C -0.304 175.639 176.094 -0.250 0.000 1.043 406 V CA -0.808 61.333 62.300 -0.266 0.000 0.888 406 V CB 2.238 33.811 31.823 -0.416 0.000 0.995 406 V HN 0.525 nan 8.190 nan 0.000 0.429 407 E N 3.268 123.326 120.200 -0.237 0.000 2.145 407 E HA 0.493 4.854 4.350 0.019 0.000 0.270 407 E C -1.643 174.985 176.600 0.048 0.000 0.906 407 E CA -0.421 55.962 56.400 -0.029 0.000 0.761 407 E CB 2.084 31.814 29.700 0.050 0.000 1.116 407 E HN 0.522 nan 8.360 nan 0.000 0.408 408 Y N 0.481 120.789 120.300 0.013 0.000 2.485 408 Y HA 0.223 4.784 4.550 0.019 0.000 0.345 408 Y C 0.638 176.304 175.900 -0.389 0.000 0.998 408 Y CA -0.956 57.047 58.100 -0.163 0.000 1.059 408 Y CB 1.785 40.032 38.460 -0.355 0.000 1.234 408 Y HN 0.405 nan 8.280 nan 0.000 0.461 409 E N 3.792 123.717 120.200 -0.460 0.000 3.351 409 E HA 0.193 4.555 4.350 0.019 0.000 0.220 409 E C 0.182 176.666 176.600 -0.193 0.000 1.150 409 E CA 0.063 56.079 56.400 -0.640 0.000 1.359 409 E CB 0.163 28.895 29.700 -1.614 0.000 1.365 409 E HN 0.845 nan 8.360 nan 0.000 0.434 410 M N 0.434 119.884 119.600 -0.249 0.000 2.419 410 M HA -0.092 4.400 4.480 0.019 0.000 0.264 410 M C 1.972 178.226 176.300 -0.078 0.000 1.082 410 M CA 0.965 56.064 55.300 -0.336 0.000 1.119 410 M CB 0.256 32.325 32.600 -0.885 0.000 1.398 410 M HN 0.188 nan 8.290 nan 0.000 0.453 411 Q N 0.057 119.838 119.800 -0.031 0.000 2.061 411 Q HA -0.122 4.229 4.340 0.019 0.000 0.195 411 Q C 1.827 177.945 176.000 0.196 0.000 0.967 411 Q CA 1.597 57.435 55.803 0.058 0.000 0.829 411 Q CB -0.379 28.397 28.738 0.064 0.000 0.900 411 Q HN 0.617 nan 8.270 nan 0.000 0.450 412 W N 0.581 121.874 121.300 -0.010 0.000 2.408 412 W HA 0.056 4.722 4.660 0.012 0.000 0.311 412 W C 0.584 177.152 176.519 0.082 0.000 1.190 412 W CA 1.462 58.836 57.345 0.049 0.000 1.321 412 W CB -0.099 29.411 29.460 0.083 0.000 1.143 412 W HN 0.404 nan 8.180 nan 0.000 0.501 413 G N 1.293 110.227 108.800 0.224 0.000 2.314 413 G HA2 -0.329 3.642 3.960 0.019 0.000 0.292 413 G HA3 -0.329 3.642 3.960 0.019 0.000 0.292 413 G C -0.194 174.749 174.900 0.071 0.000 1.059 413 G CA 0.414 45.629 45.100 0.190 0.000 0.982 413 G HN 0.566 nan 8.290 nan 0.000 0.505 414 H N 0.905 119.994 119.070 0.032 0.000 2.846 414 H HA 0.376 4.943 4.556 0.018 0.000 0.278 414 H C 1.389 176.749 175.328 0.053 0.000 1.117 414 H CA -0.337 55.743 56.048 0.052 0.000 1.406 414 H CB -0.046 29.907 29.762 0.318 0.000 1.445 414 H HN 0.638 nan 8.280 nan 0.000 0.469 415 I N 1.414 122.000 120.570 0.027 0.000 2.775 415 I HA 0.217 4.399 4.170 0.019 0.000 0.290 415 I C 1.211 177.469 176.117 0.235 0.000 1.203 415 I CA 0.885 62.223 61.300 0.064 0.000 1.433 415 I CB 0.542 38.486 38.000 -0.095 0.000 1.354 415 I HN 0.737 nan 8.210 nan 0.000 0.579 416 G N 4.723 113.649 108.800 0.210 0.000 2.234 416 G HA2 -0.336 3.636 3.960 0.019 0.000 0.235 416 G HA3 -0.336 3.636 3.960 0.019 0.000 0.235 416 G C 0.408 175.367 174.900 0.098 0.000 0.997 416 G CA 0.438 45.652 45.100 0.189 0.000 0.623 416 G HN 1.098 nan 8.290 nan 0.000 0.514 417 W N 2.782 123.952 121.300 -0.217 0.000 2.318 417 W HA -0.167 4.505 4.660 0.019 0.000 0.313 417 W C 2.579 178.946 176.519 -0.253 0.000 1.221 417 W CA 3.587 60.538 57.345 -0.656 0.000 1.266 417 W CB -0.604 28.456 29.460 -0.667 0.000 1.150 417 W HN 0.737 nan 8.180 nan 0.000 0.496 418 S N 0.063 115.630 115.700 -0.222 0.000 2.400 418 S HA -0.235 4.246 4.470 0.019 0.000 0.232 418 S C 1.663 176.023 174.600 -0.400 0.000 1.025 418 S CA 1.830 59.669 58.200 -0.601 0.000 0.993 418 S CB -1.067 62.092 63.200 -0.067 0.000 0.808 418 S HN 0.222 nan 8.310 nan 0.000 0.478 419 V N 3.402 123.212 119.914 -0.172 0.000 2.283 419 V HA -0.013 4.119 4.120 0.019 0.000 0.243 419 V C -0.162 175.892 176.094 -0.066 0.000 1.039 419 V CA 1.700 63.963 62.300 -0.060 0.000 1.016 419 V CB -1.535 30.276 31.823 -0.021 0.000 0.650 419 V HN 0.426 nan 8.190 nan 0.000 0.449 420 P HA -0.099 nan 4.420 nan 0.000 0.217 420 P C 1.614 178.880 177.300 -0.058 0.000 1.151 420 P CA 2.026 65.138 63.100 0.019 0.000 0.828 420 P CB -0.056 31.693 31.700 0.082 0.000 0.788 421 A N 0.793 123.407 122.820 -0.343 0.000 1.902 421 A HA -0.077 4.255 4.320 0.019 0.000 0.217 421 A C 2.496 179.925 177.584 -0.258 0.000 1.181 421 A CA 2.248 54.014 52.037 -0.452 0.000 0.623 421 A CB -1.567 16.686 19.000 -1.245 0.000 0.818 421 A HN 0.218 nan 8.150 nan 0.000 0.443 422 A N -1.055 121.607 122.820 -0.263 0.000 1.933 422 A HA -0.022 4.310 4.320 0.019 0.000 0.218 422 A C 2.017 179.644 177.584 0.072 0.000 1.175 422 A CA 1.633 53.618 52.037 -0.086 0.000 0.628 422 A CB -0.724 18.231 19.000 -0.074 0.000 0.814 422 A HN 0.730 nan 8.150 nan 0.000 0.444 423 F N 1.317 121.241 119.950 -0.044 0.000 2.069 423 F HA -0.078 4.460 4.527 0.018 0.000 0.298 423 F C 2.290 178.128 175.800 0.063 0.000 1.113 423 F CA 1.737 59.743 58.000 0.010 0.000 1.214 423 F CB -0.953 38.040 39.000 -0.011 0.000 0.978 423 F HN 0.173 nan 8.300 nan 0.000 0.474 424 G N -1.450 107.192 108.800 -0.264 0.000 2.418 424 G HA2 -0.349 3.622 3.960 0.019 0.000 0.217 424 G HA3 -0.349 3.622 3.960 0.019 0.000 0.217 424 G C 1.646 176.548 174.900 0.003 0.000 1.158 424 G CA 0.937 45.882 45.100 -0.258 0.000 0.771 424 G HN 0.528 nan 8.290 nan 0.000 0.545 425 Y N 1.844 122.085 120.300 -0.098 0.000 2.145 425 Y HA 0.012 4.573 4.550 0.019 0.000 0.286 425 Y C 2.935 178.777 175.900 -0.097 0.000 1.145 425 Y CA 1.554 59.603 58.100 -0.085 0.000 1.148 425 Y CB -0.240 38.177 38.460 -0.073 0.000 0.981 425 Y HN 0.241 nan 8.280 nan 0.000 0.507 426 A N -1.023 121.862 122.820 0.109 0.000 2.015 426 A HA -0.104 4.228 4.320 0.019 0.000 0.219 426 A C 2.266 179.793 177.584 -0.095 0.000 1.163 426 A CA 1.628 53.687 52.037 0.038 0.000 0.646 426 A CB -1.160 17.891 19.000 0.085 0.000 0.806 426 A HN 0.339 nan 8.150 nan 0.000 0.448 427 V N -0.273 119.524 119.914 -0.196 0.000 2.358 427 V HA -0.160 3.972 4.120 0.019 0.000 0.246 427 V C 2.734 178.670 176.094 -0.262 0.000 1.047 427 V CA 1.966 64.093 62.300 -0.288 0.000 1.035 427 V CB -1.194 30.364 31.823 -0.441 0.000 0.658 427 V HN 0.598 nan 8.190 nan 0.000 0.452 428 G N -0.799 107.853 108.800 -0.247 0.000 2.464 428 G HA2 0.154 4.126 3.960 0.019 0.000 0.217 428 G HA3 0.154 4.126 3.960 0.019 0.000 0.217 428 G C 0.774 175.442 174.900 -0.387 0.000 1.138 428 G CA 0.758 45.578 45.100 -0.468 0.000 0.793 428 G HN 0.674 nan 8.290 nan 0.000 0.539 429 A N 0.586 123.180 122.820 -0.375 0.000 3.258 429 A HA 0.624 4.955 4.320 0.019 0.000 0.318 429 A C -1.249 176.267 177.584 -0.114 0.000 0.990 429 A CA -0.787 51.083 52.037 -0.279 0.000 0.885 429 A CB 1.037 19.766 19.000 -0.451 0.000 1.090 429 A HN 0.102 nan 8.150 nan 0.000 0.479 430 P HA -0.171 nan 4.420 nan 0.000 0.223 430 P C 1.102 178.403 177.300 0.002 0.000 1.151 430 P CA 1.152 64.242 63.100 -0.018 0.000 0.787 430 P CB 0.279 31.973 31.700 -0.010 0.000 0.788 431 E N 0.885 121.079 120.200 -0.009 0.000 2.268 431 E HA -0.109 4.253 4.350 0.019 0.000 0.195 431 E C 0.688 177.298 176.600 0.017 0.000 0.995 431 E CA 0.503 56.904 56.400 0.002 0.000 0.836 431 E CB -0.391 29.303 29.700 -0.010 0.000 0.763 431 E HN 0.294 nan 8.360 nan 0.000 0.491 432 R N 0.901 121.419 120.500 0.030 0.000 2.528 432 R HA 0.312 4.664 4.340 0.019 0.000 0.271 432 R C 0.444 176.784 176.300 0.066 0.000 1.056 432 R CA -0.668 55.467 56.100 0.058 0.000 1.117 432 R CB 0.864 31.228 30.300 0.108 0.000 1.085 432 R HN -0.010 nan 8.270 nan 0.000 0.530 433 R N 2.146 122.684 120.500 0.062 0.000 2.248 433 R HA 0.057 4.409 4.340 0.019 0.000 0.337 433 R C -0.939 175.404 176.300 0.072 0.000 1.085 433 R CA -0.165 55.971 56.100 0.061 0.000 0.934 433 R CB 0.199 30.532 30.300 0.054 0.000 1.034 433 R HN 0.478 nan 8.270 nan 0.000 0.465 434 N N 5.974 124.720 118.700 0.078 0.000 2.437 434 N HA 0.271 5.022 4.740 0.019 0.000 0.259 434 N C -0.700 174.844 175.510 0.058 0.000 0.983 434 N CA -0.235 52.860 53.050 0.075 0.000 0.937 434 N CB 1.511 40.067 38.487 0.115 0.000 1.122 434 N HN 0.528 nan 8.380 nan 0.000 0.499 435 I N 2.414 123.013 120.570 0.049 0.000 2.378 435 I HA 0.262 4.443 4.170 0.019 0.000 0.291 435 I C -0.492 175.667 176.117 0.069 0.000 0.992 435 I CA -0.988 60.372 61.300 0.100 0.000 1.154 435 I CB 1.784 39.880 38.000 0.160 0.000 1.315 435 I HN 0.168 nan 8.210 nan 0.000 0.448 436 L N 7.896 129.177 121.223 0.095 0.000 2.287 436 L HA 0.550 4.901 4.340 0.019 0.000 0.287 436 L C -0.855 176.105 176.870 0.151 0.000 1.022 436 L CA -0.117 54.767 54.840 0.073 0.000 0.814 436 L CB 1.207 43.294 42.059 0.047 0.000 1.217 436 L HN 0.548 nan 8.230 nan 0.000 0.420 437 M N 6.213 125.893 119.600 0.132 0.000 2.066 437 M HA 0.484 4.975 4.480 0.019 0.000 0.340 437 M C -1.243 175.126 176.300 0.116 0.000 1.053 437 M CA -0.537 54.853 55.300 0.149 0.000 0.983 437 M CB 1.655 34.319 32.600 0.107 0.000 1.520 437 M HN 0.516 nan 8.290 nan 0.000 0.428 438 V N 3.691 123.657 119.914 0.087 0.000 2.686 438 V HA 0.812 4.943 4.120 0.019 0.000 0.306 438 V C -0.063 176.032 176.094 0.003 0.000 1.065 438 V CA -0.316 62.030 62.300 0.077 0.000 0.894 438 V CB 2.101 34.006 31.823 0.137 0.000 1.004 438 V HN 0.906 nan 8.190 nan 0.000 0.424 439 G N 3.729 112.533 108.800 0.006 0.000 2.572 439 G HA2 0.291 4.262 3.960 0.019 0.000 0.261 439 G HA3 0.291 4.262 3.960 0.019 0.000 0.261 439 G C 0.665 175.510 174.900 -0.092 0.000 1.197 439 G CA 0.417 45.488 45.100 -0.048 0.000 0.870 439 G HN 0.947 nan 8.290 nan 0.000 0.548 440 D N 0.343 120.622 120.400 -0.201 0.000 2.117 440 D HA -0.122 4.530 4.640 0.019 0.000 0.197 440 D C 2.244 178.507 176.300 -0.062 0.000 0.987 440 D CA 1.514 55.320 54.000 -0.323 0.000 0.829 440 D CB -1.048 39.533 40.800 -0.365 0.000 0.961 440 D HN 0.480 nan 8.370 nan 0.000 0.460 441 G N 0.320 109.157 108.800 0.063 0.000 2.421 441 G HA2 -0.264 3.708 3.960 0.019 0.000 0.216 441 G HA3 -0.264 3.708 3.960 0.019 0.000 0.216 441 G C 1.882 176.900 174.900 0.197 0.000 1.171 441 G CA 1.369 46.626 45.100 0.261 0.000 0.775 441 G HN 0.375 nan 8.290 nan 0.000 0.543 442 S N 0.384 116.155 115.700 0.119 0.000 2.368 442 S HA -0.104 4.377 4.470 0.019 0.000 0.225 442 S C 1.908 176.595 174.600 0.146 0.000 1.030 442 S CA 1.081 59.342 58.200 0.100 0.000 0.999 442 S CB -0.412 62.838 63.200 0.084 0.000 0.844 442 S HN 0.371 nan 8.310 nan 0.000 0.459 443 F N 2.578 122.523 119.950 -0.008 0.000 2.120 443 F HA -0.187 4.352 4.527 0.020 0.000 0.300 443 F C 2.363 178.204 175.800 0.069 0.000 1.095 443 F CA 1.543 59.555 58.000 0.020 0.000 1.249 443 F CB -0.460 38.510 39.000 -0.050 0.000 0.995 443 F HN 0.209 nan 8.300 nan 0.000 0.480 444 Q N -0.329 119.488 119.800 0.027 0.000 2.364 444 Q HA -0.176 4.176 4.340 0.019 0.000 0.209 444 Q C 2.037 178.110 176.000 0.121 0.000 0.977 444 Q CA 1.152 56.919 55.803 -0.059 0.000 0.885 444 Q CB -0.235 28.354 28.738 -0.248 0.000 0.941 444 Q HN 0.424 nan 8.270 nan 0.000 0.464 445 L N -0.371 120.918 121.223 0.109 0.000 2.179 445 L HA -0.073 4.278 4.340 0.019 0.000 0.208 445 L C 1.916 178.873 176.870 0.145 0.000 1.096 445 L CA 1.617 56.552 54.840 0.158 0.000 0.779 445 L CB 0.103 42.279 42.059 0.196 0.000 0.922 445 L HN 0.242 nan 8.230 nan 0.000 0.443 446 T N -5.701 108.890 114.554 0.062 0.000 3.332 446 T HA 0.369 4.731 4.350 0.019 0.000 0.304 446 T C 1.387 176.013 174.700 -0.124 0.000 0.971 446 T CA 0.220 62.332 62.100 0.019 0.000 0.954 446 T CB 0.187 69.087 68.868 0.053 0.000 1.175 446 T HN 0.041 nan 8.240 nan 0.000 0.519 447 A N 2.614 125.293 122.820 -0.235 0.000 1.978 447 A HA -0.174 4.158 4.320 0.019 0.000 0.220 447 A C 2.487 179.996 177.584 -0.125 0.000 1.170 447 A CA 1.674 53.410 52.037 -0.501 0.000 0.636 447 A CB -0.573 18.212 19.000 -0.360 0.000 0.810 447 A HN 0.703 nan 8.150 nan 0.000 0.448 448 Q N -0.364 119.410 119.800 -0.043 0.000 2.297 448 Q HA -0.222 4.130 4.340 0.019 0.000 0.208 448 Q C 1.226 176.982 176.000 -0.407 0.000 0.981 448 Q CA 1.813 57.499 55.803 -0.195 0.000 0.876 448 Q CB -0.465 28.222 28.738 -0.084 0.000 0.921 448 Q HN 0.590 nan 8.270 nan 0.000 0.446 449 E N 0.824 120.855 120.200 -0.281 0.000 2.347 449 E HA -0.025 4.337 4.350 0.019 0.000 0.196 449 E C 1.911 178.281 176.600 -0.384 0.000 1.008 449 E CA 0.396 56.586 56.400 -0.350 0.000 0.852 449 E CB -0.046 29.514 29.700 -0.234 0.000 0.783 449 E HN 0.231 nan 8.360 nan 0.000 0.505 450 V N 0.433 120.196 119.914 -0.253 0.000 2.469 450 V HA -0.307 3.824 4.120 0.019 0.000 0.251 450 V C 2.237 178.157 176.094 -0.290 0.000 1.064 450 V CA 1.718 63.956 62.300 -0.103 0.000 1.066 450 V CB -0.849 31.130 31.823 0.259 0.000 0.667 450 V HN 0.378 nan 8.190 nan 0.000 0.461 451 A N -0.612 121.745 122.820 -0.772 0.000 1.978 451 A HA -0.232 4.100 4.320 0.019 0.000 0.220 451 A C 2.200 179.575 177.584 -0.347 0.000 1.170 451 A CA 1.512 53.164 52.037 -0.641 0.000 0.636 451 A CB -0.349 18.106 19.000 -0.909 0.000 0.810 451 A HN 0.551 nan 8.150 nan 0.000 0.448 452 Q N -0.599 118.920 119.800 -0.468 0.000 2.119 452 Q HA -0.082 4.270 4.340 0.019 0.000 0.201 452 Q C 2.131 177.992 176.000 -0.231 0.000 0.972 452 Q CA 1.461 56.962 55.803 -0.503 0.000 0.847 452 Q CB -0.534 27.517 28.738 -1.145 0.000 0.903 452 Q HN 0.792 nan 8.270 nan 0.000 0.433 453 M N 0.007 119.513 119.600 -0.157 0.000 2.080 453 M HA -0.173 4.318 4.480 0.019 0.000 0.260 453 M C 2.283 178.643 176.300 0.100 0.000 1.068 453 M CA 1.285 56.672 55.300 0.144 0.000 1.109 453 M CB -0.485 32.204 32.600 0.149 0.000 1.342 453 M HN -0.024 nan 8.290 nan 0.000 0.405 454 V N 0.090 120.030 119.914 0.043 0.000 2.255 454 V HA -0.299 3.833 4.120 0.019 0.000 0.247 454 V C 2.399 178.530 176.094 0.062 0.000 1.051 454 V CA 2.100 64.441 62.300 0.067 0.000 1.018 454 V CB -0.901 30.972 31.823 0.083 0.000 0.641 454 V HN 0.476 nan 8.190 nan 0.000 0.445 455 R N -0.099 120.422 120.500 0.035 0.000 2.091 455 R HA -0.124 4.228 4.340 0.019 0.000 0.238 455 R C 1.903 178.253 176.300 0.082 0.000 1.136 455 R CA 1.623 57.753 56.100 0.050 0.000 0.959 455 R CB -0.174 30.141 30.300 0.026 0.000 0.856 455 R HN 0.468 nan 8.270 nan 0.000 0.437 456 L N 0.751 122.046 121.223 0.121 0.000 2.611 456 L HA 0.157 4.509 4.340 0.019 0.000 0.229 456 L C 0.036 176.970 176.870 0.106 0.000 1.137 456 L CA 0.108 55.027 54.840 0.131 0.000 0.901 456 L CB 0.063 42.239 42.059 0.195 0.000 1.098 456 L HN 0.178 nan 8.230 nan 0.000 0.456 457 K N 1.030 121.488 120.400 0.096 0.000 3.150 457 K HA -0.163 4.169 4.320 0.019 0.000 0.267 457 K C -0.490 176.159 176.600 0.081 0.000 1.028 457 K CA 0.416 56.751 56.287 0.080 0.000 0.753 457 K CB -1.754 30.784 32.500 0.063 0.000 1.288 457 K HN 0.323 nan 8.250 nan 0.000 0.473 458 L N 1.492 122.777 121.223 0.104 0.000 2.265 458 L HA 0.253 4.605 4.340 0.019 0.000 0.288 458 L C -1.359 175.563 176.870 0.087 0.000 1.058 458 L CA -1.955 52.945 54.840 0.099 0.000 0.809 458 L CB 0.556 42.699 42.059 0.139 0.000 1.179 458 L HN -0.082 nan 8.230 nan 0.000 0.429 459 P HA 0.079 nan 4.420 nan 0.000 0.220 459 P C -0.169 177.161 177.300 0.051 0.000 1.778 459 P CA -0.126 63.006 63.100 0.054 0.000 0.912 459 P CB 0.072 31.799 31.700 0.044 0.000 1.861 460 V N 2.148 122.100 119.914 0.063 0.000 2.572 460 V HA 0.065 4.196 4.120 0.019 0.000 0.291 460 V C 1.128 177.230 176.094 0.014 0.000 1.039 460 V CA -0.000 62.333 62.300 0.056 0.000 1.055 460 V CB 0.504 32.377 31.823 0.083 0.000 0.969 460 V HN 0.195 nan 8.190 nan 0.000 0.482 461 I N 6.274 126.836 120.570 -0.013 0.000 2.304 461 I HA 0.378 4.560 4.170 0.019 0.000 0.291 461 I C -0.166 175.848 176.117 -0.173 0.000 1.018 461 I CA -0.027 61.201 61.300 -0.121 0.000 1.260 461 I CB 0.793 38.727 38.000 -0.111 0.000 1.390 461 I HN 0.443 nan 8.210 nan 0.000 0.475 462 I N 6.632 127.055 120.570 -0.244 0.000 2.328 462 I HA 0.264 4.446 4.170 0.019 0.000 0.287 462 I C -0.703 175.212 176.117 -0.337 0.000 1.012 462 I CA -0.420 60.780 61.300 -0.167 0.000 1.195 462 I CB 0.708 38.674 38.000 -0.056 0.000 1.350 462 I HN 0.362 nan 8.210 nan 0.000 0.464 463 F N 6.695 126.623 119.950 -0.037 0.000 2.368 463 F HA 0.236 4.775 4.527 0.019 0.000 0.362 463 F C 0.191 175.917 175.800 -0.122 0.000 1.137 463 F CA -0.479 57.484 58.000 -0.062 0.000 1.161 463 F CB 0.737 39.717 39.000 -0.033 0.000 1.265 463 F HN 0.310 nan 8.300 nan 0.000 0.530 464 L N 6.166 127.325 121.223 -0.107 0.000 2.283 464 L HA 0.332 4.684 4.340 0.019 0.000 0.287 464 L C -0.520 176.203 176.870 -0.244 0.000 1.073 464 L CA -0.276 54.390 54.840 -0.291 0.000 0.822 464 L CB 0.293 42.025 42.059 -0.545 0.000 1.186 464 L HN 0.350 nan 8.230 nan 0.000 0.436 465 I N 5.522 125.973 120.570 -0.199 0.000 2.269 465 I HA 0.121 4.303 4.170 0.019 0.000 0.293 465 I C 0.513 176.492 176.117 -0.231 0.000 1.106 465 I CA -0.207 61.005 61.300 -0.148 0.000 1.248 465 I CB -0.125 37.840 38.000 -0.058 0.000 1.444 465 I HN 0.521 nan 8.210 nan 0.000 0.497 466 N N 6.079 124.598 118.700 -0.302 0.000 2.719 466 N HA 0.055 4.807 4.740 0.019 0.000 0.243 466 N C 0.543 175.974 175.510 -0.132 0.000 1.104 466 N CA -0.164 52.693 53.050 -0.321 0.000 0.981 466 N CB 0.126 38.280 38.487 -0.555 0.000 1.290 466 N HN 0.429 nan 8.380 nan 0.000 0.513 467 N N 2.433 121.108 118.700 -0.041 0.000 2.251 467 N HA -0.019 4.733 4.740 0.019 0.000 0.217 467 N C -0.485 175.105 175.510 0.133 0.000 1.124 467 N CA -0.541 52.536 53.050 0.045 0.000 0.843 467 N CB -0.540 37.963 38.487 0.027 0.000 1.024 467 N HN 0.295 nan 8.380 nan 0.000 0.501 468 Y N 0.401 120.677 120.300 -0.040 0.000 3.018 468 Y HA -0.011 4.551 4.550 0.020 0.000 0.181 468 Y C 0.516 176.379 175.900 -0.061 0.000 1.542 468 Y CA 0.835 58.919 58.100 -0.026 0.000 0.975 468 Y CB -1.283 37.184 38.460 0.011 0.000 1.379 468 Y HN 0.717 nan 8.280 nan 0.000 0.423 469 G N 0.677 109.408 108.800 -0.114 0.000 2.315 469 G HA2 0.107 4.078 3.960 0.019 0.000 0.296 469 G HA3 0.107 4.078 3.960 0.019 0.000 0.296 469 G C -1.476 173.379 174.900 -0.075 0.000 1.289 469 G CA -0.590 44.343 45.100 -0.279 0.000 0.996 469 G HN 0.336 nan 8.290 nan 0.000 0.487 470 Y N 1.795 122.060 120.300 -0.059 0.000 2.802 470 Y HA 0.491 5.053 4.550 0.020 0.000 0.330 470 Y C 2.061 177.949 175.900 -0.020 0.000 1.193 470 Y CA -0.177 57.905 58.100 -0.030 0.000 1.427 470 Y CB 0.295 38.753 38.460 -0.004 0.000 1.357 470 Y HN 0.486 nan 8.280 nan 0.000 0.501 471 T N 1.804 116.424 114.554 0.111 0.000 2.777 471 T HA -0.180 4.182 4.350 0.019 0.000 0.266 471 T C 2.155 176.892 174.700 0.062 0.000 1.040 471 T CA 1.311 63.446 62.100 0.060 0.000 1.141 471 T CB -0.119 68.769 68.868 0.033 0.000 0.868 471 T HN 0.695 nan 8.240 nan 0.000 0.444 472 I N 0.701 121.310 120.570 0.064 0.000 2.208 472 I HA -0.199 3.982 4.170 0.019 0.000 0.245 472 I C 2.448 178.621 176.117 0.094 0.000 1.097 472 I CA 1.659 63.004 61.300 0.076 0.000 1.363 472 I CB -0.023 38.008 38.000 0.051 0.000 1.051 472 I HN 0.160 nan 8.210 nan 0.000 0.413 473 E N 0.075 120.336 120.200 0.102 0.000 2.106 473 E HA -0.160 4.202 4.350 0.019 0.000 0.192 473 E C 2.085 178.767 176.600 0.136 0.000 0.984 473 E CA 1.217 57.696 56.400 0.132 0.000 0.806 473 E CB -0.117 29.689 29.700 0.176 0.000 0.750 473 E HN 0.394 nan 8.360 nan 0.000 0.458 474 V N 0.557 120.533 119.914 0.105 0.000 2.324 474 V HA -0.282 3.850 4.120 0.019 0.000 0.250 474 V C 1.974 178.083 176.094 0.026 0.000 1.060 474 V CA 1.605 63.932 62.300 0.045 0.000 1.042 474 V CB -0.403 31.429 31.823 0.014 0.000 0.650 474 V HN 0.400 nan 8.190 nan 0.000 0.450 475 M N -1.579 118.040 119.600 0.032 0.000 2.618 475 M HA 0.163 4.654 4.480 0.019 0.000 0.240 475 M C 1.702 178.013 176.300 0.019 0.000 1.123 475 M CA 1.164 56.471 55.300 0.012 0.000 1.060 475 M CB -0.609 31.990 32.600 -0.003 0.000 1.535 475 M HN 0.337 nan 8.290 nan 0.000 0.507 476 I N -1.624 118.977 120.570 0.051 0.000 2.726 476 I HA -0.039 4.142 4.170 0.019 0.000 0.243 476 I C 0.488 176.681 176.117 0.127 0.000 1.082 476 I CA 0.476 61.806 61.300 0.050 0.000 1.447 476 I CB 0.280 38.310 38.000 0.050 0.000 1.250 476 I HN 0.220 nan 8.210 nan 0.000 0.453 477 H N 0.250 119.350 119.070 0.051 0.000 3.179 477 H HA 0.286 4.854 4.556 0.020 0.000 0.331 477 H C -1.517 173.892 175.328 0.136 0.000 1.013 477 H CA -0.786 55.307 56.048 0.076 0.000 1.430 477 H CB 0.961 30.770 29.762 0.078 0.000 1.895 477 H HN -0.051 nan 8.280 nan 0.000 0.468 478 D N 2.786 123.041 120.400 -0.242 0.000 2.264 478 D HA 0.610 5.262 4.640 0.019 0.000 0.249 478 D C 0.254 176.374 176.300 -0.300 0.000 1.070 478 D CA 0.871 54.766 54.000 -0.174 0.000 0.912 478 D CB 1.418 42.120 40.800 -0.163 0.000 1.193 478 D HN 0.843 nan 8.370 nan 0.000 0.427 479 G N 1.498 110.015 108.800 -0.471 0.000 2.495 479 G HA2 0.274 4.246 3.960 0.019 0.000 0.294 479 G HA3 0.274 4.246 3.960 0.019 0.000 0.294 479 G C -2.355 172.015 174.900 -0.883 0.000 1.397 479 G CA -0.790 43.787 45.100 -0.871 0.000 0.790 479 G HN 0.286 nan 8.290 nan 0.000 0.486 480 P HA -0.050 nan 4.420 nan 0.000 0.223 480 P C 1.210 178.330 177.300 -0.300 0.000 1.151 480 P CA 1.016 63.887 63.100 -0.382 0.000 0.787 480 P CB -0.161 31.414 31.700 -0.208 0.000 0.788 481 Y N -0.837 119.462 120.300 -0.003 0.000 2.639 481 Y HA 0.067 4.629 4.550 0.021 0.000 0.297 481 Y C 1.543 177.455 175.900 0.020 0.000 1.151 481 Y CA 0.110 58.225 58.100 0.024 0.000 1.335 481 Y CB -2.109 36.396 38.460 0.075 0.000 0.994 481 Y HN -0.106 nan 8.280 nan 0.000 0.548 482 N N 0.100 118.800 118.700 0.001 0.000 2.353 482 N HA -0.035 4.717 4.740 0.019 0.000 0.185 482 N C -0.590 174.707 175.510 -0.354 0.000 1.098 482 N CA 0.219 53.258 53.050 -0.018 0.000 0.872 482 N CB -0.177 38.335 38.487 0.041 0.000 0.970 482 N HN 0.331 nan 8.380 nan 0.000 0.467 483 N N 1.295 119.794 118.700 -0.335 0.000 2.499 483 N HA 0.265 5.017 4.740 0.019 0.000 0.281 483 N C 0.239 175.496 175.510 -0.423 0.000 1.098 483 N CA -0.193 52.608 53.050 -0.415 0.000 0.979 483 N CB 1.533 39.830 38.487 -0.316 0.000 1.121 483 N HN 0.210 nan 8.380 nan 0.000 0.466 484 I N -2.446 117.840 120.570 -0.473 0.000 3.108 484 I HA 0.601 4.783 4.170 0.019 0.000 0.312 484 I C -0.122 175.931 176.117 -0.108 0.000 1.095 484 I CA -1.301 59.824 61.300 -0.293 0.000 1.000 484 I CB 1.810 39.618 38.000 -0.320 0.000 1.229 484 I HN 0.047 nan 8.210 nan 0.000 0.454 485 K N 3.018 123.440 120.400 0.037 0.000 2.349 485 K HA 0.203 4.535 4.320 0.019 0.000 0.288 485 K C -0.487 176.250 176.600 0.228 0.000 1.058 485 K CA 0.149 56.546 56.287 0.183 0.000 0.953 485 K CB 0.340 32.976 32.500 0.227 0.000 0.997 485 K HN 0.701 nan 8.250 nan 0.000 0.477 486 N N 3.365 122.272 118.700 0.344 0.000 2.508 486 N HA 0.235 4.986 4.740 0.019 0.000 0.264 486 N C -1.199 174.450 175.510 0.232 0.000 1.216 486 N CA -0.117 53.085 53.050 0.254 0.000 0.943 486 N CB 0.374 38.944 38.487 0.139 0.000 1.113 486 N HN 0.358 nan 8.380 nan 0.000 0.447 487 W N 0.300 121.405 121.300 -0.326 0.000 2.820 487 W HA 0.248 4.919 4.660 0.019 0.000 0.350 487 W C -0.306 175.886 176.519 -0.546 0.000 1.116 487 W CA -0.896 56.132 57.345 -0.528 0.000 1.146 487 W CB 0.162 29.164 29.460 -0.764 0.000 1.433 487 W HN 0.451 nan 8.180 nan 0.000 0.561 488 D N 0.930 121.280 120.400 -0.084 0.000 2.498 488 D HA 0.024 4.676 4.640 0.019 0.000 0.229 488 D C 0.663 176.937 176.300 -0.043 0.000 1.188 488 D CA 0.123 54.104 54.000 -0.031 0.000 1.028 488 D CB -0.174 40.623 40.800 -0.006 0.000 1.087 488 D HN 0.184 nan 8.370 nan 0.000 0.510 489 Y N 2.239 122.616 120.300 0.128 0.000 2.181 489 Y HA -0.133 4.428 4.550 0.019 0.000 0.288 489 Y C 2.517 178.425 175.900 0.014 0.000 1.146 489 Y CA 1.188 59.335 58.100 0.079 0.000 1.164 489 Y CB -0.545 37.848 38.460 -0.111 0.000 0.982 489 Y HN 0.486 nan 8.280 nan 0.000 0.515 490 A N 0.411 123.321 122.820 0.151 0.000 1.883 490 A HA -0.181 4.150 4.320 0.019 0.000 0.217 490 A C 2.591 180.204 177.584 0.050 0.000 1.186 490 A CA 1.965 54.054 52.037 0.088 0.000 0.624 490 A CB -1.564 17.499 19.000 0.105 0.000 0.822 490 A HN 0.482 nan 8.150 nan 0.000 0.444 491 G N -0.668 108.151 108.800 0.031 0.000 2.470 491 G HA2 -0.098 3.873 3.960 0.019 0.000 0.220 491 G HA3 -0.098 3.873 3.960 0.019 0.000 0.220 491 G C 1.390 176.246 174.900 -0.074 0.000 1.121 491 G CA 1.054 46.144 45.100 -0.017 0.000 0.766 491 G HN 0.475 nan 8.290 nan 0.000 0.553 492 L N 0.398 121.570 121.223 -0.085 0.000 2.191 492 L HA 0.017 4.368 4.340 0.019 0.000 0.212 492 L C 2.620 179.298 176.870 -0.319 0.000 1.103 492 L CA 1.336 56.021 54.840 -0.259 0.000 0.769 492 L CB -0.253 41.718 42.059 -0.147 0.000 0.908 492 L HN 0.096 nan 8.230 nan 0.000 0.438 493 M N -1.073 118.483 119.600 -0.072 0.000 2.117 493 M HA -0.150 4.342 4.480 0.019 0.000 0.262 493 M C 2.097 178.411 176.300 0.024 0.000 1.065 493 M CA 1.380 56.702 55.300 0.036 0.000 1.114 493 M CB -1.269 31.379 32.600 0.079 0.000 1.361 493 M HN 0.225 nan 8.290 nan 0.000 0.408 494 E N 0.218 120.410 120.200 -0.013 0.000 2.150 494 E HA -0.076 4.286 4.350 0.019 0.000 0.193 494 E C 2.379 178.967 176.600 -0.020 0.000 0.985 494 E CA 0.799 57.197 56.400 -0.003 0.000 0.814 494 E CB -0.477 29.217 29.700 -0.010 0.000 0.752 494 E HN 0.304 nan 8.360 nan 0.000 0.466 495 V N 0.962 120.813 119.914 -0.105 0.000 2.287 495 V HA -0.244 3.888 4.120 0.019 0.000 0.248 495 V C 2.068 178.174 176.094 0.021 0.000 1.053 495 V CA 1.610 63.839 62.300 -0.119 0.000 1.027 495 V CB -0.549 31.106 31.823 -0.279 0.000 0.646 495 V HN 0.132 nan 8.190 nan 0.000 0.447 496 F N 0.617 120.587 119.950 0.034 0.000 2.325 496 F HA -0.025 4.514 4.527 0.020 0.000 0.299 496 F C 2.264 178.085 175.800 0.034 0.000 1.090 496 F CA 0.466 58.487 58.000 0.034 0.000 1.392 496 F CB -1.237 37.791 39.000 0.047 0.000 1.053 496 F HN 0.230 nan 8.300 nan 0.000 0.521 497 N N 0.465 119.284 118.700 0.198 0.000 2.043 497 N HA -0.106 4.645 4.740 0.019 0.000 0.193 497 N C 1.893 177.463 175.510 0.101 0.000 1.037 497 N CA 1.624 54.749 53.050 0.125 0.000 0.851 497 N CB -0.889 37.648 38.487 0.084 0.000 1.027 497 N HN 0.282 nan 8.380 nan 0.000 0.422 498 G N 1.117 109.965 108.800 0.080 0.000 2.249 498 G HA2 -0.281 3.691 3.960 0.019 0.000 0.273 498 G HA3 -0.281 3.691 3.960 0.019 0.000 0.273 498 G C -0.377 174.546 174.900 0.039 0.000 1.036 498 G CA -0.060 45.075 45.100 0.059 0.000 0.824 498 G HN 0.294 nan 8.290 nan 0.000 0.504 499 N N 0.431 119.150 118.700 0.032 0.000 2.454 499 N HA 0.388 5.140 4.740 0.019 0.000 0.260 499 N C 1.432 176.943 175.510 0.001 0.000 1.218 499 N CA 1.634 54.697 53.050 0.021 0.000 0.904 499 N CB 0.936 39.436 38.487 0.021 0.000 1.065 499 N HN 1.394 nan 8.380 nan 0.000 0.462 500 G N 0.195 108.990 108.800 -0.007 0.000 2.175 500 G HA2 -0.189 3.782 3.960 0.019 0.000 0.244 500 G HA3 -0.189 3.782 3.960 0.019 0.000 0.244 500 G C 0.550 175.411 174.900 -0.065 0.000 0.982 500 G CA 0.207 45.290 45.100 -0.029 0.000 0.641 500 G HN 0.867 nan 8.290 nan 0.000 0.527 501 G N -1.069 107.696 108.800 -0.058 0.000 2.849 501 G HA2 0.514 4.486 3.960 0.019 0.000 0.174 501 G HA3 0.514 4.486 3.960 0.019 0.000 0.174 501 G C 0.671 175.504 174.900 -0.113 0.000 1.370 501 G CA 0.155 45.175 45.100 -0.133 0.000 1.040 501 G HN 0.121 nan 8.290 nan 0.000 0.582 502 Y N 0.819 121.128 120.300 0.015 0.000 2.439 502 Y HA 0.101 4.662 4.550 0.020 0.000 0.292 502 Y C 1.300 177.210 175.900 0.017 0.000 1.130 502 Y CA 1.166 59.274 58.100 0.013 0.000 1.254 502 Y CB 0.040 38.507 38.460 0.011 0.000 1.000 502 Y HN 0.600 nan 8.280 nan 0.000 0.554 503 D N -2.322 118.173 120.400 0.158 0.000 3.402 503 D HA 0.540 5.192 4.640 0.019 0.000 0.287 503 D C -0.531 175.814 176.300 0.074 0.000 1.365 503 D CA -0.297 53.765 54.000 0.104 0.000 1.012 503 D CB 0.697 41.556 40.800 0.098 0.000 1.325 503 D HN -0.092 nan 8.370 nan 0.000 0.627 504 S N -2.453 113.288 115.700 0.068 0.000 2.672 504 S HA 0.837 5.319 4.470 0.019 0.000 0.271 504 S C -0.517 174.122 174.600 0.065 0.000 1.171 504 S CA -0.473 57.762 58.200 0.059 0.000 0.817 504 S CB 1.458 64.686 63.200 0.047 0.000 1.150 504 S HN 1.280 nan 8.310 nan 0.000 0.478 505 G N -1.162 107.676 108.800 0.064 0.000 2.646 505 G HA2 0.736 4.708 3.960 0.019 0.000 0.291 505 G HA3 0.736 4.708 3.960 0.019 0.000 0.291 505 G C -0.491 174.447 174.900 0.063 0.000 1.445 505 G CA -0.253 44.890 45.100 0.070 0.000 0.814 505 G HN 1.560 nan 8.290 nan 0.000 0.495 506 A N -0.483 122.375 122.820 0.064 0.000 2.606 506 A HA 0.773 5.104 4.320 0.019 0.000 0.290 506 A C 1.069 178.689 177.584 0.059 0.000 1.174 506 A CA 0.827 52.897 52.037 0.055 0.000 0.958 506 A CB -0.372 18.656 19.000 0.047 0.000 1.194 506 A HN 1.949 nan 8.150 nan 0.000 0.526 507 A N 0.658 123.524 122.820 0.077 0.000 2.425 507 A HA 0.529 4.861 4.320 0.019 0.000 0.242 507 A C 0.248 177.869 177.584 0.062 0.000 1.077 507 A CA 0.333 52.419 52.037 0.082 0.000 0.781 507 A CB 0.187 19.264 19.000 0.127 0.000 1.020 507 A HN 0.433 nan 8.150 nan 0.000 0.494 508 K N 0.215 120.644 120.400 0.049 0.000 2.427 508 K HA 0.562 4.894 4.320 0.019 0.000 0.252 508 K C -0.287 176.330 176.600 0.029 0.000 0.931 508 K CA -0.332 55.975 56.287 0.033 0.000 0.793 508 K CB 2.488 35.000 32.500 0.020 0.000 1.211 508 K HN 0.847 nan 8.250 nan 0.000 0.426 509 G N 2.829 111.646 108.800 0.029 0.000 2.530 509 G HA2 0.678 4.650 3.960 0.019 0.000 0.316 509 G HA3 0.678 4.650 3.960 0.019 0.000 0.316 509 G C -1.020 173.898 174.900 0.029 0.000 1.298 509 G CA -0.545 44.571 45.100 0.026 0.000 0.948 509 G HN 0.368 nan 8.290 nan 0.000 0.486 510 L N 1.023 122.263 121.223 0.027 0.000 2.371 510 L HA 0.590 4.942 4.340 0.019 0.000 0.262 510 L C -0.148 176.772 176.870 0.084 0.000 1.006 510 L CA -1.039 53.828 54.840 0.044 0.000 0.818 510 L CB 2.762 44.837 42.059 0.026 0.000 1.354 510 L HN 0.335 nan 8.230 nan 0.000 0.415 511 K N 1.337 121.811 120.400 0.123 0.000 2.164 511 K HA 0.827 5.159 4.320 0.019 0.000 0.258 511 K C -0.909 175.803 176.600 0.187 0.000 0.951 511 K CA -0.647 55.777 56.287 0.228 0.000 0.844 511 K CB 2.284 34.950 32.500 0.277 0.000 1.099 511 K HN 0.653 nan 8.250 nan 0.000 0.435 512 A N 2.574 125.551 122.820 0.261 0.000 2.357 512 A HA 0.320 4.652 4.320 0.019 0.000 0.295 512 A C -0.221 177.509 177.584 0.243 0.000 1.121 512 A CA -0.691 51.462 52.037 0.192 0.000 0.742 512 A CB 0.644 19.740 19.000 0.160 0.000 1.181 512 A HN 0.831 nan 8.150 nan 0.000 0.454 513 K N 0.796 121.264 120.400 0.113 0.000 2.402 513 K HA 0.166 4.498 4.320 0.019 0.000 0.204 513 K C 0.256 176.883 176.600 0.046 0.000 1.056 513 K CA 0.830 57.155 56.287 0.062 0.000 1.069 513 K CB 0.980 33.418 32.500 -0.104 0.000 0.888 513 K HN 0.837 nan 8.250 nan 0.000 0.546 514 T N -4.575 110.008 114.554 0.049 0.000 2.841 514 T HA 0.359 4.721 4.350 0.019 0.000 0.296 514 T C 1.106 175.835 174.700 0.048 0.000 1.166 514 T CA -0.542 61.581 62.100 0.038 0.000 1.007 514 T CB 1.680 70.560 68.868 0.021 0.000 1.253 514 T HN -0.022 nan 8.240 nan 0.000 0.511 515 G N 0.139 108.962 108.800 0.038 0.000 2.418 515 G HA2 0.095 4.067 3.960 0.019 0.000 0.217 515 G HA3 0.095 4.067 3.960 0.019 0.000 0.217 515 G C 1.490 176.414 174.900 0.040 0.000 1.158 515 G CA 0.821 45.944 45.100 0.038 0.000 0.771 515 G HN 1.144 nan 8.290 nan 0.000 0.545 516 G N 0.564 109.384 108.800 0.032 0.000 2.440 516 G HA2 -0.156 3.816 3.960 0.019 0.000 0.218 516 G HA3 -0.156 3.816 3.960 0.019 0.000 0.218 516 G C 1.614 176.536 174.900 0.037 0.000 1.154 516 G CA 1.105 46.223 45.100 0.030 0.000 0.767 516 G HN 0.519 nan 8.290 nan 0.000 0.552 517 E N -0.460 119.765 120.200 0.041 0.000 2.110 517 E HA -0.080 4.282 4.350 0.019 0.000 0.193 517 E C 2.374 179.014 176.600 0.067 0.000 0.988 517 E CA 0.607 57.036 56.400 0.048 0.000 0.804 517 E CB -0.147 29.581 29.700 0.047 0.000 0.745 517 E HN 0.332 nan 8.360 nan 0.000 0.458 518 L N 0.911 122.182 121.223 0.081 0.000 2.046 518 L HA -0.113 4.238 4.340 0.019 0.000 0.208 518 L C 2.162 179.095 176.870 0.105 0.000 1.077 518 L CA 2.021 56.926 54.840 0.110 0.000 0.747 518 L CB -0.674 41.453 42.059 0.114 0.000 0.896 518 L HN 0.030 nan 8.230 nan 0.000 0.432 519 A N -0.926 121.940 122.820 0.077 0.000 1.902 519 A HA -0.164 4.168 4.320 0.019 0.000 0.217 519 A C 2.149 179.769 177.584 0.061 0.000 1.181 519 A CA 1.598 53.676 52.037 0.068 0.000 0.623 519 A CB -0.563 18.466 19.000 0.048 0.000 0.818 519 A HN 0.506 nan 8.150 nan 0.000 0.443 520 E N 0.020 120.250 120.200 0.051 0.000 2.051 520 E HA -0.132 4.229 4.350 0.019 0.000 0.192 520 E C 2.368 178.995 176.600 0.044 0.000 0.991 520 E CA 1.300 57.725 56.400 0.042 0.000 0.799 520 E CB -0.722 28.999 29.700 0.034 0.000 0.748 520 E HN 0.558 nan 8.360 nan 0.000 0.449 521 A N 1.092 123.944 122.820 0.053 0.000 1.940 521 A HA -0.162 4.170 4.320 0.019 0.000 0.219 521 A C 2.369 179.974 177.584 0.036 0.000 1.176 521 A CA 1.209 53.270 52.037 0.041 0.000 0.631 521 A CB -0.683 18.345 19.000 0.047 0.000 0.814 521 A HN 0.193 nan 8.150 nan 0.000 0.446 522 I N -0.690 119.926 120.570 0.075 0.000 2.226 522 I HA -0.288 3.894 4.170 0.019 0.000 0.245 522 I C 2.523 178.675 176.117 0.059 0.000 1.100 522 I CA 1.627 62.982 61.300 0.092 0.000 1.374 522 I CB -0.260 37.839 38.000 0.165 0.000 1.057 522 I HN 0.304 nan 8.210 nan 0.000 0.413 523 K N 0.269 120.700 120.400 0.052 0.000 2.044 523 K HA -0.207 4.124 4.320 0.019 0.000 0.210 523 K C 2.034 178.651 176.600 0.028 0.000 1.049 523 K CA 1.726 58.036 56.287 0.039 0.000 0.927 523 K CB -0.273 32.247 32.500 0.034 0.000 0.713 523 K HN 0.152 nan 8.250 nan 0.000 0.443 524 V N 0.975 120.902 119.914 0.023 0.000 2.343 524 V HA -0.266 3.866 4.120 0.019 0.000 0.247 524 V C 2.297 178.395 176.094 0.008 0.000 1.051 524 V CA 1.984 64.293 62.300 0.015 0.000 1.036 524 V CB -0.674 31.157 31.823 0.013 0.000 0.654 524 V HN 0.399 nan 8.190 nan 0.000 0.451 525 A N -0.128 122.690 122.820 -0.004 0.000 1.877 525 A HA -0.173 4.159 4.320 0.019 0.000 0.216 525 A C 2.213 179.798 177.584 0.001 0.000 1.186 525 A CA 1.862 53.886 52.037 -0.022 0.000 0.620 525 A CB -0.584 18.373 19.000 -0.071 0.000 0.822 525 A HN 0.496 nan 8.150 nan 0.000 0.443 526 L N -0.946 120.288 121.223 0.019 0.000 2.131 526 L HA -0.180 4.172 4.340 0.019 0.000 0.210 526 L C 2.898 179.783 176.870 0.025 0.000 1.092 526 L CA 1.020 55.877 54.840 0.029 0.000 0.759 526 L CB -0.385 41.697 42.059 0.039 0.000 0.903 526 L HN 0.452 nan 8.230 nan 0.000 0.435 527 A N -0.850 121.983 122.820 0.022 0.000 2.123 527 A HA -0.077 4.254 4.320 0.019 0.000 0.214 527 A C 1.073 178.669 177.584 0.020 0.000 1.152 527 A CA 0.277 52.326 52.037 0.021 0.000 0.728 527 A CB -0.446 18.566 19.000 0.020 0.000 0.814 527 A HN 0.362 nan 8.150 nan 0.000 0.464 528 N N 1.152 119.863 118.700 0.019 0.000 2.482 528 N HA 0.094 4.846 4.740 0.019 0.000 0.242 528 N C 0.871 176.396 175.510 0.025 0.000 1.100 528 N CA 0.807 53.870 53.050 0.021 0.000 0.946 528 N CB 0.648 39.145 38.487 0.018 0.000 1.227 528 N HN 0.258 nan 8.380 nan 0.000 0.508 529 T N -1.257 113.313 114.554 0.027 0.000 3.086 529 T HA 0.146 4.508 4.350 0.019 0.000 0.250 529 T C 0.348 175.069 174.700 0.035 0.000 1.074 529 T CA 0.183 62.301 62.100 0.030 0.000 0.988 529 T CB 0.214 69.099 68.868 0.027 0.000 0.988 529 T HN 0.220 nan 8.240 nan 0.000 0.530 530 D N 0.990 121.412 120.400 0.037 0.000 2.369 530 D HA 0.358 5.010 4.640 0.019 0.000 0.211 530 D C 0.940 177.271 176.300 0.051 0.000 1.077 530 D CA 0.272 54.298 54.000 0.042 0.000 0.842 530 D CB 1.040 41.863 40.800 0.038 0.000 0.947 530 D HN 0.628 nan 8.370 nan 0.000 0.509 531 G N 0.820 109.652 108.800 0.053 0.000 2.506 531 G HA2 0.382 4.353 3.960 0.019 0.000 0.292 531 G HA3 0.382 4.353 3.960 0.019 0.000 0.292 531 G C -3.125 171.812 174.900 0.062 0.000 1.425 531 G CA -0.947 44.193 45.100 0.065 0.000 0.788 531 G HN -0.298 nan 8.290 nan 0.000 0.490 532 P HA 0.370 nan 4.420 nan 0.000 0.274 532 P C -0.547 176.778 177.300 0.042 0.000 1.231 532 P CA 0.098 63.237 63.100 0.065 0.000 0.790 532 P CB 1.250 33.010 31.700 0.099 0.000 0.951 533 T N 2.653 117.206 114.554 -0.001 0.000 2.815 533 T HA 0.408 4.769 4.350 0.019 0.000 0.289 533 T C -0.233 174.415 174.700 -0.088 0.000 1.000 533 T CA -0.417 61.663 62.100 -0.035 0.000 0.958 533 T CB 0.454 69.287 68.868 -0.058 0.000 0.944 533 T HN 0.289 nan 8.240 nan 0.000 0.442 534 L N 5.151 126.341 121.223 -0.055 0.000 2.264 534 L HA 0.625 4.977 4.340 0.019 0.000 0.289 534 L C -0.930 175.866 176.870 -0.124 0.000 1.044 534 L CA -0.743 54.037 54.840 -0.101 0.000 0.807 534 L CB 0.381 42.415 42.059 -0.042 0.000 1.192 534 L HN 0.639 nan 8.230 nan 0.000 0.425 535 I N 5.233 125.679 120.570 -0.207 0.000 2.330 535 I HA 0.221 4.402 4.170 0.019 0.000 0.286 535 I C 0.059 176.128 176.117 -0.080 0.000 1.025 535 I CA -0.282 60.940 61.300 -0.129 0.000 1.197 535 I CB 1.339 39.230 38.000 -0.181 0.000 1.358 535 I HN 0.623 nan 8.210 nan 0.000 0.467 536 E N 6.483 126.659 120.200 -0.040 0.000 2.070 536 E HA 0.196 4.558 4.350 0.019 0.000 0.282 536 E C -1.103 175.449 176.600 -0.079 0.000 1.104 536 E CA -0.545 55.784 56.400 -0.119 0.000 0.876 536 E CB 0.581 30.238 29.700 -0.071 0.000 1.055 536 E HN 0.610 nan 8.360 nan 0.000 0.401 537 C N 5.913 125.142 119.300 -0.117 0.000 2.325 537 C HA 0.352 4.824 4.460 0.019 0.000 0.347 537 C C -0.363 174.568 174.990 -0.099 0.000 1.263 537 C CA -0.761 58.261 59.018 0.006 0.000 1.806 537 C CB -0.992 26.784 27.740 0.061 0.000 2.405 537 C HN 0.592 nan 8.230 nan 0.000 0.537 538 F N 5.030 124.994 119.950 0.024 0.000 2.391 538 F HA 0.651 5.190 4.527 0.020 0.000 0.359 538 F C 0.624 176.435 175.800 0.019 0.000 1.122 538 F CA -0.489 57.523 58.000 0.020 0.000 1.120 538 F CB 0.406 39.416 39.000 0.017 0.000 1.142 538 F HN 0.479 nan 8.300 nan 0.000 0.483 539 I N -0.533 120.121 120.570 0.140 0.000 3.174 539 I HA 0.919 5.101 4.170 0.019 0.000 0.313 539 I C 0.132 176.302 176.117 0.089 0.000 1.155 539 I CA -1.407 59.953 61.300 0.099 0.000 0.977 539 I CB 1.745 39.779 38.000 0.057 0.000 1.248 539 I HN 0.520 nan 8.210 nan 0.000 0.453 540 G N 1.031 109.873 108.800 0.070 0.000 2.539 540 G HA2 0.253 4.225 3.960 0.019 0.000 0.258 540 G HA3 0.253 4.225 3.960 0.019 0.000 0.258 540 G C 0.484 175.416 174.900 0.054 0.000 1.202 540 G CA -0.490 44.650 45.100 0.066 0.000 0.851 540 G HN 0.973 nan 8.290 nan 0.000 0.556 541 R N 0.108 120.643 120.500 0.059 0.000 2.091 541 R HA -0.127 4.225 4.340 0.019 0.000 0.238 541 R C 1.624 177.935 176.300 0.018 0.000 1.136 541 R CA 2.053 58.176 56.100 0.038 0.000 0.959 541 R CB -0.087 30.230 30.300 0.029 0.000 0.856 541 R HN 0.556 nan 8.270 nan 0.000 0.437 542 E N 0.276 120.484 120.200 0.014 0.000 2.489 542 E HA -0.027 4.334 4.350 0.019 0.000 0.193 542 E C -0.456 176.144 176.600 -0.001 0.000 1.057 542 E CA 0.322 56.722 56.400 0.001 0.000 0.866 542 E CB 0.221 29.920 29.700 -0.003 0.000 0.916 542 E HN 0.257 nan 8.360 nan 0.000 0.500 543 D N 1.070 121.475 120.400 0.009 0.000 2.558 543 D HA 0.046 4.698 4.640 0.019 0.000 0.221 543 D C -0.769 175.533 176.300 0.003 0.000 1.143 543 D CA -0.361 53.644 54.000 0.007 0.000 1.010 543 D CB -0.489 40.322 40.800 0.018 0.000 1.068 543 D HN 0.180 nan 8.370 nan 0.000 0.511 544 C N 0.743 120.036 119.300 -0.011 0.000 3.108 544 C HA 0.857 5.328 4.460 0.019 0.000 0.321 544 C C 0.722 175.690 174.990 -0.037 0.000 1.357 544 C CA -0.719 58.289 59.018 -0.017 0.000 1.562 544 C CB 0.725 28.447 27.740 -0.029 0.000 2.003 544 C HN 0.487 nan 8.230 nan 0.000 0.460 545 T N -0.998 113.530 114.554 -0.044 0.000 2.906 545 T HA 0.164 4.526 4.350 0.019 0.000 0.320 545 T C 0.709 175.338 174.700 -0.118 0.000 1.088 545 T CA 0.422 62.486 62.100 -0.059 0.000 1.120 545 T CB 0.297 69.147 68.868 -0.029 0.000 1.000 545 T HN 0.829 nan 8.240 nan 0.000 0.550 546 E N 1.041 121.186 120.200 -0.091 0.000 2.106 546 E HA -0.148 4.213 4.350 0.019 0.000 0.192 546 E C 2.127 178.629 176.600 -0.165 0.000 0.984 546 E CA 1.330 57.669 56.400 -0.101 0.000 0.806 546 E CB -0.058 29.605 29.700 -0.062 0.000 0.750 546 E HN 0.791 nan 8.360 nan 0.000 0.458 547 E N 0.817 120.898 120.200 -0.198 0.000 2.085 547 E HA -0.209 4.153 4.350 0.019 0.000 0.194 547 E C 1.953 178.148 176.600 -0.674 0.000 0.994 547 E CA 0.734 56.950 56.400 -0.307 0.000 0.801 547 E CB -0.166 29.458 29.700 -0.126 0.000 0.743 547 E HN 0.110 nan 8.360 nan 0.000 0.453 548 L N 0.322 120.949 121.223 -0.994 0.000 2.012 548 L HA -0.168 4.184 4.340 0.019 0.000 0.210 548 L C 2.054 178.711 176.870 -0.355 0.000 1.073 548 L CA 1.484 55.713 54.840 -1.019 0.000 0.748 548 L CB -0.535 41.096 42.059 -0.713 0.000 0.891 548 L HN 0.024 nan 8.230 nan 0.000 0.431 549 V N 0.083 119.850 119.914 -0.245 0.000 2.282 549 V HA -0.363 3.768 4.120 0.019 0.000 0.249 549 V C 2.632 178.663 176.094 -0.106 0.000 1.057 549 V CA 2.467 64.688 62.300 -0.131 0.000 1.032 549 V CB -0.839 30.923 31.823 -0.101 0.000 0.645 549 V HN 0.501 nan 8.190 nan 0.000 0.447 550 K N -1.397 118.932 120.400 -0.117 0.000 2.025 550 K HA -0.214 4.118 4.320 0.019 0.000 0.207 550 K C 1.983 178.548 176.600 -0.059 0.000 1.049 550 K CA 1.867 58.105 56.287 -0.081 0.000 0.933 550 K CB -0.345 32.110 32.500 -0.074 0.000 0.714 550 K HN 0.606 nan 8.250 nan 0.000 0.438 551 W N 1.633 122.752 121.300 -0.301 0.000 2.358 551 W HA -0.114 4.557 4.660 0.018 0.000 0.303 551 W C 1.974 178.374 176.519 -0.199 0.000 1.208 551 W CA 1.934 59.108 57.345 -0.285 0.000 1.274 551 W CB -0.583 28.651 29.460 -0.377 0.000 1.138 551 W HN 0.097 nan 8.180 nan 0.000 0.515 552 G N 0.747 109.536 108.800 -0.019 0.000 2.442 552 G HA2 -0.383 3.589 3.960 0.019 0.000 0.219 552 G HA3 -0.383 3.589 3.960 0.019 0.000 0.219 552 G C 1.509 176.277 174.900 -0.221 0.000 1.141 552 G CA 1.311 46.314 45.100 -0.162 0.000 0.763 552 G HN 0.400 nan 8.290 nan 0.000 0.554 553 K N 0.152 120.461 120.400 -0.151 0.000 2.057 553 K HA -0.089 4.243 4.320 0.019 0.000 0.207 553 K C 2.569 179.078 176.600 -0.152 0.000 1.049 553 K CA 0.866 57.083 56.287 -0.116 0.000 0.931 553 K CB -0.112 32.342 32.500 -0.077 0.000 0.714 553 K HN 0.060 nan 8.250 nan 0.000 0.440 554 R N 0.700 121.071 120.500 -0.216 0.000 2.092 554 R HA -0.038 4.313 4.340 0.019 0.000 0.231 554 R C 2.388 178.524 176.300 -0.272 0.000 1.119 554 R CA 0.954 56.926 56.100 -0.212 0.000 0.970 554 R CB -0.891 29.276 30.300 -0.222 0.000 0.864 554 R HN 0.146 nan 8.270 nan 0.000 0.440 555 V N 1.521 121.151 119.914 -0.474 0.000 2.295 555 V HA -0.220 3.912 4.120 0.019 0.000 0.246 555 V C 2.570 178.542 176.094 -0.202 0.000 1.049 555 V CA 1.888 63.920 62.300 -0.447 0.000 1.024 555 V CB -0.862 30.456 31.823 -0.840 0.000 0.648 555 V HN 0.316 nan 8.190 nan 0.000 0.447 556 A N -0.056 122.662 122.820 -0.169 0.000 1.908 556 A HA -0.173 4.159 4.320 0.019 0.000 0.218 556 A C 2.412 179.968 177.584 -0.046 0.000 1.181 556 A CA 2.304 54.299 52.037 -0.070 0.000 0.627 556 A CB -0.829 18.156 19.000 -0.025 0.000 0.818 556 A HN 0.587 nan 8.150 nan 0.000 0.445 557 A N -0.312 122.478 122.820 -0.050 0.000 1.898 557 A HA 0.196 4.528 4.320 0.019 0.000 0.216 557 A C 2.507 180.097 177.584 0.010 0.000 1.181 557 A CA 2.024 54.051 52.037 -0.018 0.000 0.620 557 A CB -0.997 17.992 19.000 -0.018 0.000 0.819 557 A HN 1.065 nan 8.150 nan 0.000 0.442 558 A N 0.404 123.233 122.820 0.014 0.000 1.902 558 A HA -0.196 4.135 4.320 0.019 0.000 0.217 558 A C 1.886 179.522 177.584 0.087 0.000 1.181 558 A CA 1.846 53.943 52.037 0.100 0.000 0.623 558 A CB -0.633 18.436 19.000 0.113 0.000 0.818 558 A HN 0.536 nan 8.150 nan 0.000 0.443 559 N N 0.498 119.218 118.700 0.033 0.000 2.166 559 N HA -0.110 4.642 4.740 0.019 0.000 0.186 559 N C 1.755 177.267 175.510 0.003 0.000 1.019 559 N CA 1.782 54.845 53.050 0.021 0.000 0.856 559 N CB -0.367 38.114 38.487 -0.010 0.000 0.993 559 N HN 0.620 nan 8.380 nan 0.000 0.426 560 S N 0.307 116.002 115.700 -0.008 0.000 2.556 560 S HA 0.077 4.559 4.470 0.019 0.000 0.216 560 S C 0.542 175.141 174.600 -0.002 0.000 0.970 560 S CA -0.677 57.511 58.200 -0.020 0.000 0.912 560 S CB -0.007 63.171 63.200 -0.037 0.000 0.790 560 S HN 0.303 nan 8.310 nan 0.000 0.504 561 R N 1.679 122.188 120.500 0.016 0.000 2.640 561 R HA 0.206 4.558 4.340 0.019 0.000 0.270 561 R C -0.653 175.651 176.300 0.006 0.000 1.024 561 R CA -0.188 55.921 56.100 0.016 0.000 1.085 561 R CB 0.193 30.512 30.300 0.031 0.000 0.963 561 R HN 0.118 nan 8.270 nan 0.000 0.426 562 K N 3.033 123.434 120.400 0.001 0.000 2.319 562 K HA 0.139 4.471 4.320 0.019 0.000 0.265 562 K C -1.937 174.658 176.600 -0.008 0.000 1.000 562 K CA -1.234 55.050 56.287 -0.004 0.000 0.943 562 K CB 0.138 32.636 32.500 -0.005 0.000 0.950 562 K HN 0.528 nan 8.250 nan 0.000 0.485 563 P HA -0.035 nan 4.420 nan 0.000 0.267 563 P C -0.842 176.449 177.300 -0.015 0.000 1.200 563 P CA -0.156 62.936 63.100 -0.013 0.000 0.772 563 P CB 0.500 32.193 31.700 -0.012 0.000 0.855 564 V N 2.386 122.289 119.914 -0.019 0.000 2.973 564 V HA 0.236 4.368 4.120 0.019 0.000 0.314 564 V C 0.679 176.762 176.094 -0.019 0.000 1.066 564 V CA -0.834 61.453 62.300 -0.021 0.000 1.021 564 V CB 1.404 33.210 31.823 -0.028 0.000 1.076 564 V HN 0.558 nan 8.190 nan 0.000 0.462 565 N N 2.755 121.444 118.700 -0.018 0.000 2.475 565 N HA 0.142 4.893 4.740 0.019 0.000 0.267 565 N C -0.410 175.090 175.510 -0.017 0.000 1.169 565 N CA -0.019 53.022 53.050 -0.016 0.000 0.947 565 N CB 0.570 39.049 38.487 -0.014 0.000 1.061 565 N HN 0.533 nan 8.380 nan 0.000 0.466 566 K N 0.000 120.390 120.400 -0.016 0.000 2.780 566 K HA 0.000 4.332 4.320 0.019 0.000 0.191 566 K CA 0.000 56.277 56.287 -0.017 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