REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wvh_1_F DATA FIRST_RESID 2 DATA SEQUENCE SYTVGTYLAE RLVQIGLKHH FAVAGDYNLV LLDNLLLNKN MEQVYCCNEL DATA SEQUENCE NCGFSAEGYA RAKGAAAAVV TYSVGALSAF DAIGGAYAEN LPVILISGAP DATA SEQUENCE NNNDHAAGHV LHHALGKTDY HYQLEMAKNI TAAAEAIYTP EEAPAKIDHV DATA SEQUENCE IKTALREKKP VYLEIACNIA SMPCAAPGPA SALFNDEASD EASLNAAVEE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FADALGGAVA TMAAAKSFFP DATA SEQUENCE EENPHYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGA LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IEVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAGKGLK AKTGGELAEA IKVALANTDG PTLIECFIGR EDCTEELVKW DATA SEQUENCE GKRVAAANSR KPVNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.506 174.600 -0.157 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 Y N 1.064 121.392 120.300 0.046 0.000 2.487 3 Y HA 0.746 5.317 4.550 0.035 0.000 0.337 3 Y C 1.155 177.092 175.900 0.062 0.000 1.076 3 Y CA 0.087 58.227 58.100 0.067 0.000 1.115 3 Y CB 2.206 40.740 38.460 0.124 0.000 1.235 3 Y HN 1.025 nan 8.280 nan 0.000 0.468 4 T N -2.849 111.835 114.554 0.217 0.000 2.949 4 T HA 0.369 4.740 4.350 0.035 0.000 0.287 4 T C 0.792 175.589 174.700 0.162 0.000 1.034 4 T CA -0.752 61.429 62.100 0.136 0.000 1.018 4 T CB 1.032 69.945 68.868 0.075 0.000 1.135 4 T HN 0.336 nan 8.240 nan 0.000 0.532 5 V N 1.497 121.459 119.914 0.080 0.000 2.282 5 V HA -0.091 4.050 4.120 0.035 0.000 0.249 5 V C 2.893 179.041 176.094 0.090 0.000 1.057 5 V CA 2.657 64.984 62.300 0.045 0.000 1.032 5 V CB -1.511 30.310 31.823 -0.004 0.000 0.645 5 V HN 1.113 nan 8.190 nan 0.000 0.447 6 G N -0.073 108.771 108.800 0.073 0.000 2.418 6 G HA2 -0.270 3.711 3.960 0.035 0.000 0.217 6 G HA3 -0.270 3.711 3.960 0.035 0.000 0.217 6 G C 1.738 176.692 174.900 0.090 0.000 1.158 6 G CA 1.631 46.767 45.100 0.060 0.000 0.771 6 G HN 0.595 nan 8.290 nan 0.000 0.545 7 T N -2.835 111.803 114.554 0.140 0.000 3.023 7 T HA -0.034 4.337 4.350 0.035 0.000 0.266 7 T C 2.059 176.948 174.700 0.316 0.000 1.093 7 T CA 0.980 63.188 62.100 0.179 0.000 1.129 7 T CB -0.322 68.615 68.868 0.116 0.000 0.899 7 T HN 0.259 nan 8.240 nan 0.000 0.491 8 Y N 1.788 122.203 120.300 0.192 0.000 2.114 8 Y HA 0.019 4.590 4.550 0.035 0.000 0.284 8 Y C 2.185 178.072 175.900 -0.023 0.000 1.143 8 Y CA 1.237 59.356 58.100 0.032 0.000 1.135 8 Y CB -0.623 37.820 38.460 -0.028 0.000 0.980 8 Y HN 0.211 nan 8.280 nan 0.000 0.499 9 L N 0.681 122.044 121.223 0.233 0.000 2.012 9 L HA -0.167 4.194 4.340 0.035 0.000 0.210 9 L C 2.414 179.275 176.870 -0.016 0.000 1.073 9 L CA 2.288 57.182 54.840 0.090 0.000 0.748 9 L CB -1.416 40.665 42.059 0.036 0.000 0.891 9 L HN 0.273 nan 8.230 nan 0.000 0.431 10 A N -0.796 122.016 122.820 -0.012 0.000 1.883 10 A HA -0.264 4.076 4.320 0.035 0.000 0.217 10 A C 2.262 179.826 177.584 -0.034 0.000 1.186 10 A CA 1.802 53.812 52.037 -0.045 0.000 0.624 10 A CB -0.793 18.197 19.000 -0.016 0.000 0.822 10 A HN 0.571 nan 8.150 nan 0.000 0.444 11 E N -0.082 120.105 120.200 -0.022 0.000 2.051 11 E HA -0.182 4.189 4.350 0.035 0.000 0.192 11 E C 2.177 178.703 176.600 -0.124 0.000 0.991 11 E CA 1.309 57.675 56.400 -0.057 0.000 0.799 11 E CB -0.182 29.470 29.700 -0.079 0.000 0.748 11 E HN 0.370 nan 8.360 nan 0.000 0.449 12 R N 0.136 120.522 120.500 -0.189 0.000 2.091 12 R HA -0.082 4.279 4.340 0.035 0.000 0.238 12 R C 2.536 178.786 176.300 -0.083 0.000 1.136 12 R CA 1.191 57.195 56.100 -0.160 0.000 0.959 12 R CB -1.021 29.189 30.300 -0.149 0.000 0.856 12 R HN 0.345 nan 8.270 nan 0.000 0.437 13 L N 0.104 121.289 121.223 -0.063 0.000 2.046 13 L HA -0.145 4.216 4.340 0.035 0.000 0.208 13 L C 2.479 179.349 176.870 0.000 0.000 1.077 13 L CA 0.973 55.794 54.840 -0.032 0.000 0.747 13 L CB -0.575 41.454 42.059 -0.051 0.000 0.896 13 L HN -0.055 nan 8.230 nan 0.000 0.432 14 V N -0.370 119.538 119.914 -0.010 0.000 2.343 14 V HA -0.303 3.838 4.120 0.035 0.000 0.247 14 V C 2.457 178.566 176.094 0.024 0.000 1.051 14 V CA 1.674 63.978 62.300 0.007 0.000 1.036 14 V CB -0.502 31.318 31.823 -0.004 0.000 0.654 14 V HN 0.506 nan 8.190 nan 0.000 0.451 15 Q N -0.237 119.570 119.800 0.010 0.000 2.170 15 Q HA -0.130 4.231 4.340 0.035 0.000 0.203 15 Q C 2.109 178.200 176.000 0.151 0.000 0.976 15 Q CA 1.861 57.692 55.803 0.048 0.000 0.858 15 Q CB -0.238 28.500 28.738 0.001 0.000 0.907 15 Q HN 0.869 nan 8.270 nan 0.000 0.433 16 I N -4.193 116.446 120.570 0.117 0.000 3.564 16 I HA 0.265 4.456 4.170 0.035 0.000 0.294 16 I C 0.965 177.235 176.117 0.254 0.000 1.289 16 I CA 0.836 62.275 61.300 0.232 0.000 1.325 16 I CB 0.047 38.049 38.000 0.004 0.000 1.039 16 I HN 0.191 nan 8.210 nan 0.000 0.474 17 G N 1.312 110.202 108.800 0.150 0.000 2.168 17 G HA2 -0.170 3.811 3.960 0.035 0.000 0.197 17 G HA3 -0.170 3.811 3.960 0.035 0.000 0.197 17 G C -0.215 174.757 174.900 0.120 0.000 0.997 17 G CA -0.340 44.826 45.100 0.110 0.000 0.658 17 G HN 0.219 nan 8.290 nan 0.000 0.513 18 L N 0.743 122.049 121.223 0.139 0.000 2.455 18 L HA 0.445 4.806 4.340 0.035 0.000 0.272 18 L C 1.437 178.376 176.870 0.115 0.000 1.174 18 L CA 0.414 55.372 54.840 0.196 0.000 0.869 18 L CB 0.993 43.140 42.059 0.146 0.000 1.130 18 L HN 0.005 nan 8.230 nan 0.000 0.474 19 K N 1.995 122.497 120.400 0.170 0.000 2.355 19 K HA 0.245 4.586 4.320 0.035 0.000 0.198 19 K C -0.371 175.927 176.600 -0.503 0.000 1.039 19 K CA 0.099 56.323 56.287 -0.105 0.000 1.075 19 K CB 0.329 32.788 32.500 -0.069 0.000 0.870 19 K HN 0.616 nan 8.250 nan 0.000 0.540 20 H N -0.475 118.512 119.070 -0.138 0.000 3.012 20 H HA 0.338 4.915 4.556 0.034 0.000 0.367 20 H C -0.443 174.554 175.328 -0.551 0.000 1.211 20 H CA -0.953 54.802 56.048 -0.488 0.000 1.139 20 H CB 1.337 30.644 29.762 -0.758 0.000 1.838 20 H HN 0.049 nan 8.280 nan 0.000 0.550 21 H N 0.339 119.121 119.070 -0.480 0.000 2.821 21 H HA 0.484 5.061 4.556 0.035 0.000 0.373 21 H C -1.542 173.459 175.328 -0.545 0.000 1.165 21 H CA -0.927 54.884 56.048 -0.395 0.000 1.154 21 H CB 1.320 30.981 29.762 -0.168 0.000 1.765 21 H HN 0.348 nan 8.280 nan 0.000 0.549 22 F N 0.661 120.559 119.950 -0.087 0.000 2.450 22 F HA 0.688 5.236 4.527 0.035 0.000 0.332 22 F C 0.280 176.093 175.800 0.021 0.000 1.093 22 F CA -0.391 57.556 58.000 -0.088 0.000 1.003 22 F CB 2.119 41.094 39.000 -0.040 0.000 1.151 22 F HN 0.857 nan 8.300 nan 0.000 0.474 23 A N 1.512 124.440 122.820 0.180 0.000 2.549 23 A HA 0.821 5.161 4.320 0.035 0.000 0.297 23 A C -1.925 175.815 177.584 0.260 0.000 1.061 23 A CA -0.710 51.456 52.037 0.214 0.000 0.690 23 A CB 1.596 20.732 19.000 0.226 0.000 1.287 23 A HN 0.494 nan 8.150 nan 0.000 0.402 24 V N 1.677 121.706 119.914 0.192 0.000 2.443 24 V HA 0.628 4.769 4.120 0.035 0.000 0.293 24 V C 0.671 176.829 176.094 0.107 0.000 1.021 24 V CA -0.318 62.069 62.300 0.145 0.000 0.848 24 V CB 1.177 33.050 31.823 0.084 0.000 0.998 24 V HN 1.446 nan 8.190 nan 0.000 0.424 25 A N 3.663 126.532 122.820 0.082 0.000 2.445 25 A HA 0.781 5.122 4.320 0.035 0.000 0.242 25 A C 0.635 178.232 177.584 0.022 0.000 1.075 25 A CA 0.669 52.733 52.037 0.045 0.000 0.777 25 A CB 0.400 19.391 19.000 -0.015 0.000 1.013 25 A HN 1.373 nan 8.150 nan 0.000 0.493 26 G N 0.283 109.100 108.800 0.027 0.000 2.698 26 G HA2 0.460 4.441 3.960 0.035 0.000 0.293 26 G HA3 0.460 4.441 3.960 0.035 0.000 0.293 26 G C -0.081 174.829 174.900 0.017 0.000 1.437 26 G CA 0.206 45.312 45.100 0.011 0.000 0.852 26 G HN 0.677 nan 8.290 nan 0.000 0.499 27 D N -0.888 119.501 120.400 -0.019 0.000 2.350 27 D HA -0.120 4.541 4.640 0.035 0.000 0.216 27 D C 0.842 177.067 176.300 -0.125 0.000 0.968 27 D CA 1.010 54.955 54.000 -0.091 0.000 0.894 27 D CB -0.037 40.675 40.800 -0.146 0.000 0.909 27 D HN 0.338 nan 8.370 nan 0.000 0.520 28 Y N 0.587 120.941 120.300 0.089 0.000 2.466 28 Y HA 0.126 4.700 4.550 0.040 0.000 0.272 28 Y C 1.146 177.076 175.900 0.050 0.000 1.169 28 Y CA 0.347 58.490 58.100 0.071 0.000 1.285 28 Y CB -0.109 38.408 38.460 0.095 0.000 1.078 28 Y HN 0.160 nan 8.280 nan 0.000 0.523 29 N N -1.671 117.125 118.700 0.160 0.000 2.118 29 N HA 0.040 4.801 4.740 0.035 0.000 0.226 29 N C 0.838 176.397 175.510 0.081 0.000 1.305 29 N CA 0.138 53.256 53.050 0.113 0.000 0.890 29 N CB -0.839 37.711 38.487 0.105 0.000 1.118 29 N HN 0.234 nan 8.380 nan 0.000 0.511 30 L N 0.033 121.294 121.223 0.063 0.000 2.012 30 L HA -0.073 4.288 4.340 0.035 0.000 0.210 30 L C 1.914 178.812 176.870 0.047 0.000 1.073 30 L CA 1.203 56.071 54.840 0.046 0.000 0.748 30 L CB -0.456 41.616 42.059 0.021 0.000 0.891 30 L HN 0.018 nan 8.230 nan 0.000 0.431 31 V N -0.097 119.844 119.914 0.045 0.000 2.358 31 V HA -0.274 3.867 4.120 0.035 0.000 0.246 31 V C 2.413 178.532 176.094 0.043 0.000 1.047 31 V CA 1.503 63.827 62.300 0.040 0.000 1.035 31 V CB -0.421 31.425 31.823 0.038 0.000 0.658 31 V HN 0.313 nan 8.190 nan 0.000 0.452 32 L N -0.137 121.115 121.223 0.047 0.000 2.013 32 L HA -0.190 4.171 4.340 0.035 0.000 0.212 32 L C 2.220 179.116 176.870 0.043 0.000 1.073 32 L CA 1.973 56.836 54.840 0.038 0.000 0.753 32 L CB -0.625 41.455 42.059 0.035 0.000 0.890 32 L HN 0.206 nan 8.230 nan 0.000 0.432 33 L N -0.776 120.488 121.223 0.069 0.000 2.042 33 L HA -0.237 4.124 4.340 0.035 0.000 0.210 33 L C 2.340 179.267 176.870 0.096 0.000 1.076 33 L CA 1.471 56.375 54.840 0.107 0.000 0.749 33 L CB -0.967 41.177 42.059 0.141 0.000 0.893 33 L HN 0.319 nan 8.230 nan 0.000 0.432 34 D N 0.052 120.493 120.400 0.068 0.000 2.116 34 D HA -0.197 4.464 4.640 0.035 0.000 0.193 34 D C 1.956 178.282 176.300 0.043 0.000 0.998 34 D CA 1.182 55.213 54.000 0.053 0.000 0.836 34 D CB -0.353 40.468 40.800 0.036 0.000 0.951 34 D HN 0.352 nan 8.370 nan 0.000 0.449 35 N N 0.335 119.056 118.700 0.036 0.000 2.142 35 N HA -0.075 4.685 4.740 0.035 0.000 0.186 35 N C 2.148 177.673 175.510 0.024 0.000 1.023 35 N CA 0.448 53.515 53.050 0.028 0.000 0.852 35 N CB -0.079 38.426 38.487 0.030 0.000 0.998 35 N HN 0.214 nan 8.380 nan 0.000 0.424 36 L N 1.117 122.351 121.223 0.019 0.000 2.083 36 L HA -0.126 4.235 4.340 0.035 0.000 0.209 36 L C 2.298 179.208 176.870 0.067 0.000 1.083 36 L CA 0.745 55.582 54.840 -0.004 0.000 0.752 36 L CB -0.370 41.633 42.059 -0.094 0.000 0.899 36 L HN 0.143 nan 8.230 nan 0.000 0.433 37 L N -0.557 120.717 121.223 0.084 0.000 2.191 37 L HA -0.209 4.152 4.340 0.035 0.000 0.212 37 L C 2.394 179.285 176.870 0.035 0.000 1.103 37 L CA 0.826 55.709 54.840 0.073 0.000 0.769 37 L CB -0.292 41.811 42.059 0.073 0.000 0.908 37 L HN 0.303 nan 8.230 nan 0.000 0.438 38 L N -0.693 120.543 121.223 0.023 0.000 2.191 38 L HA -0.157 4.204 4.340 0.035 0.000 0.212 38 L C 1.191 178.057 176.870 -0.006 0.000 1.103 38 L CA 0.459 55.299 54.840 0.001 0.000 0.769 38 L CB -0.491 41.561 42.059 -0.011 0.000 0.908 38 L HN 0.307 nan 8.230 nan 0.000 0.438 39 N N 0.998 119.701 118.700 0.005 0.000 2.406 39 N HA -0.000 4.761 4.740 0.035 0.000 0.251 39 N C 0.462 175.968 175.510 -0.006 0.000 1.069 39 N CA 0.083 53.133 53.050 0.000 0.000 0.947 39 N CB 0.978 39.471 38.487 0.010 0.000 1.111 39 N HN -0.009 nan 8.380 nan 0.000 0.497 40 K N 2.232 122.621 120.400 -0.018 0.000 2.444 40 K HA 0.118 4.459 4.320 0.035 0.000 0.193 40 K C 0.310 176.883 176.600 -0.044 0.000 1.024 40 K CA 0.079 56.348 56.287 -0.030 0.000 1.077 40 K CB 0.250 32.734 32.500 -0.027 0.000 0.833 40 K HN 0.498 nan 8.250 nan 0.000 0.517 41 N N 1.138 119.814 118.700 -0.039 0.000 2.398 41 N HA 0.028 4.789 4.740 0.035 0.000 0.188 41 N C 0.648 176.111 175.510 -0.079 0.000 1.122 41 N CA 0.277 53.297 53.050 -0.050 0.000 0.866 41 N CB 0.229 38.698 38.487 -0.030 0.000 0.970 41 N HN 0.378 nan 8.380 nan 0.000 0.462 42 M N -1.741 117.806 119.600 -0.089 0.000 2.569 42 M HA 0.488 4.989 4.480 0.035 0.000 0.279 42 M C -1.590 174.591 176.300 -0.199 0.000 1.253 42 M CA -0.817 54.385 55.300 -0.163 0.000 0.867 42 M CB 2.494 35.047 32.600 -0.078 0.000 1.727 42 M HN -0.301 nan 8.290 nan 0.000 0.467 43 E N 1.085 121.066 120.200 -0.366 0.000 2.214 43 E HA 0.353 4.724 4.350 0.035 0.000 0.274 43 E C -1.456 174.816 176.600 -0.548 0.000 0.977 43 E CA -0.820 55.372 56.400 -0.347 0.000 0.827 43 E CB 2.329 31.854 29.700 -0.292 0.000 1.130 43 E HN 0.614 nan 8.360 nan 0.000 0.394 44 Q N 1.936 121.395 119.800 -0.568 0.000 2.303 44 Q HA 0.311 4.672 4.340 0.035 0.000 0.257 44 Q C -1.405 174.036 176.000 -0.931 0.000 0.941 44 Q CA -0.485 54.774 55.803 -0.906 0.000 0.931 44 Q CB 1.079 29.492 28.738 -0.542 0.000 1.215 44 Q HN 0.259 nan 8.270 nan 0.000 0.437 45 V N 5.354 124.694 119.914 -0.957 0.000 2.417 45 V HA 0.329 4.470 4.120 0.035 0.000 0.291 45 V C -0.992 174.776 176.094 -0.543 0.000 1.024 45 V CA -0.700 61.174 62.300 -0.709 0.000 0.861 45 V CB 0.768 32.197 31.823 -0.656 0.000 0.985 45 V HN 0.665 nan 8.190 nan 0.000 0.436 46 Y N 2.546 122.877 120.300 0.052 0.000 2.352 46 Y HA 0.622 5.192 4.550 0.034 0.000 0.326 46 Y C 0.535 176.503 175.900 0.114 0.000 1.166 46 Y CA -0.679 57.465 58.100 0.074 0.000 1.182 46 Y CB 1.209 39.683 38.460 0.024 0.000 1.216 46 Y HN 0.558 nan 8.280 nan 0.000 0.474 47 C N 0.341 119.789 119.300 0.247 0.000 2.719 47 C HA 0.373 4.854 4.460 0.035 0.000 0.327 47 C C 1.496 176.516 174.990 0.050 0.000 1.238 47 C CA -0.764 58.324 59.018 0.117 0.000 1.727 47 C CB 1.415 29.243 27.740 0.147 0.000 2.256 47 C HN 1.116 nan 8.230 nan 0.000 0.489 48 C N 1.544 120.826 119.300 -0.029 0.000 2.496 48 C HA -0.018 4.463 4.460 0.035 0.000 0.281 48 C C 1.048 176.038 174.990 -0.000 0.000 1.250 48 C CA 1.093 60.092 59.018 -0.033 0.000 1.717 48 C CB -1.450 26.245 27.740 -0.075 0.000 2.082 48 C HN 1.012 nan 8.230 nan 0.000 0.472 49 N N -0.206 118.497 118.700 0.004 0.000 2.577 49 N HA 0.334 5.095 4.740 0.035 0.000 0.285 49 N C -0.300 175.218 175.510 0.014 0.000 1.309 49 N CA -0.574 52.483 53.050 0.013 0.000 0.798 49 N CB 0.436 38.933 38.487 0.017 0.000 1.463 49 N HN 0.027 nan 8.380 nan 0.000 0.518 50 E N -0.495 119.705 120.200 -0.001 0.000 2.152 50 E HA 0.016 4.387 4.350 0.035 0.000 0.192 50 E C 1.378 177.949 176.600 -0.050 0.000 0.983 50 E CA 0.382 56.773 56.400 -0.017 0.000 0.818 50 E CB -0.190 29.487 29.700 -0.038 0.000 0.758 50 E HN 0.533 nan 8.360 nan 0.000 0.467 51 L N 1.173 122.367 121.223 -0.049 0.000 2.012 51 L HA -0.186 4.175 4.340 0.035 0.000 0.210 51 L C 1.378 178.190 176.870 -0.098 0.000 1.073 51 L CA 1.823 56.597 54.840 -0.110 0.000 0.748 51 L CB -0.505 41.548 42.059 -0.010 0.000 0.891 51 L HN 0.046 nan 8.230 nan 0.000 0.431 52 N N -1.051 117.665 118.700 0.027 0.000 2.188 52 N HA -0.199 4.562 4.740 0.035 0.000 0.184 52 N C 2.042 177.580 175.510 0.047 0.000 1.018 52 N CA 1.420 54.521 53.050 0.085 0.000 0.858 52 N CB -1.117 37.395 38.487 0.042 0.000 0.989 52 N HN 0.555 nan 8.380 nan 0.000 0.426 53 C N 0.666 119.978 119.300 0.021 0.000 2.413 53 C HA -0.048 4.433 4.460 0.035 0.000 0.276 53 C C 2.757 177.718 174.990 -0.048 0.000 1.236 53 C CA 1.449 60.486 59.018 0.031 0.000 1.735 53 C CB -1.292 26.490 27.740 0.070 0.000 2.031 53 C HN 0.520 nan 8.230 nan 0.000 0.474 54 G N -0.956 107.791 108.800 -0.088 0.000 2.418 54 G HA2 -0.154 3.827 3.960 0.035 0.000 0.217 54 G HA3 -0.154 3.827 3.960 0.035 0.000 0.217 54 G C 1.334 176.174 174.900 -0.100 0.000 1.158 54 G CA 0.817 45.834 45.100 -0.137 0.000 0.771 54 G HN 0.485 nan 8.290 nan 0.000 0.545 55 F N 1.691 121.631 119.950 -0.016 0.000 2.293 55 F HA 0.056 4.605 4.527 0.037 0.000 0.300 55 F C 2.977 178.714 175.800 -0.106 0.000 1.086 55 F CA 0.802 58.805 58.000 0.004 0.000 1.375 55 F CB -0.436 38.573 39.000 0.014 0.000 1.045 55 F HN 0.084 nan 8.300 nan 0.000 0.516 56 S N -0.070 115.608 115.700 -0.036 0.000 2.368 56 S HA -0.140 4.351 4.470 0.035 0.000 0.224 56 S C 2.420 176.625 174.600 -0.658 0.000 1.029 56 S CA 1.033 59.037 58.200 -0.327 0.000 0.988 56 S CB -0.620 62.345 63.200 -0.392 0.000 0.838 56 S HN 0.343 nan 8.310 nan 0.000 0.462 57 A N 1.561 124.015 122.820 -0.611 0.000 1.902 57 A HA -0.148 4.193 4.320 0.035 0.000 0.217 57 A C 2.085 179.669 177.584 -0.000 0.000 1.181 57 A CA 1.479 53.316 52.037 -0.332 0.000 0.623 57 A CB -0.570 18.378 19.000 -0.087 0.000 0.818 57 A HN 0.455 nan 8.150 nan 0.000 0.443 58 E N -0.116 120.129 120.200 0.074 0.000 2.058 58 E HA -0.180 4.191 4.350 0.035 0.000 0.194 58 E C 2.164 178.908 176.600 0.240 0.000 0.997 58 E CA 1.480 58.008 56.400 0.212 0.000 0.801 58 E CB -0.518 29.411 29.700 0.382 0.000 0.746 58 E HN 0.504 nan 8.360 nan 0.000 0.450 59 G N -0.282 108.627 108.800 0.181 0.000 2.418 59 G HA2 -0.300 3.681 3.960 0.035 0.000 0.217 59 G HA3 -0.300 3.681 3.960 0.035 0.000 0.217 59 G C 1.537 176.556 174.900 0.198 0.000 1.158 59 G CA 0.879 46.091 45.100 0.187 0.000 0.771 59 G HN 0.377 nan 8.290 nan 0.000 0.545 60 Y N 1.909 122.197 120.300 -0.020 0.000 2.181 60 Y HA -0.033 4.538 4.550 0.034 0.000 0.288 60 Y C 2.923 178.838 175.900 0.025 0.000 1.146 60 Y CA 1.459 59.556 58.100 -0.006 0.000 1.164 60 Y CB -0.200 38.331 38.460 0.119 0.000 0.982 60 Y HN 0.248 nan 8.280 nan 0.000 0.515 61 A N 0.230 123.182 122.820 0.221 0.000 2.019 61 A HA -0.173 4.168 4.320 0.035 0.000 0.219 61 A C 2.217 179.844 177.584 0.073 0.000 1.164 61 A CA 1.574 53.697 52.037 0.143 0.000 0.644 61 A CB -0.532 18.562 19.000 0.157 0.000 0.805 61 A HN 0.537 nan 8.150 nan 0.000 0.449 62 R N -0.732 119.847 120.500 0.131 0.000 2.115 62 R HA 0.015 4.375 4.340 0.035 0.000 0.230 62 R C 2.259 178.609 176.300 0.083 0.000 1.111 62 R CA 1.085 57.293 56.100 0.181 0.000 0.976 62 R CB -0.256 30.256 30.300 0.354 0.000 0.870 62 R HN 0.509 nan 8.270 nan 0.000 0.445 63 A N 0.443 123.161 122.820 -0.171 0.000 1.984 63 A HA 0.019 4.360 4.320 0.035 0.000 0.214 63 A C 1.566 178.926 177.584 -0.372 0.000 1.173 63 A CA 0.809 52.547 52.037 -0.499 0.000 0.673 63 A CB 0.320 18.680 19.000 -1.066 0.000 0.830 63 A HN -0.023 nan 8.150 nan 0.000 0.453 64 K N -2.089 118.097 120.400 -0.357 0.000 2.412 64 K HA 0.275 4.616 4.320 0.035 0.000 0.202 64 K C 1.154 177.694 176.600 -0.099 0.000 1.102 64 K CA 0.830 56.952 56.287 -0.275 0.000 1.027 64 K CB 0.967 33.206 32.500 -0.436 0.000 0.931 64 K HN 0.656 nan 8.250 nan 0.000 0.557 65 G N 1.025 109.794 108.800 -0.052 0.000 2.279 65 G HA2 -0.214 3.767 3.960 0.035 0.000 0.223 65 G HA3 -0.214 3.767 3.960 0.035 0.000 0.223 65 G C 0.236 175.168 174.900 0.054 0.000 1.015 65 G CA 0.118 45.222 45.100 0.006 0.000 0.621 65 G HN 0.632 nan 8.290 nan 0.000 0.506 66 A N -0.976 121.903 122.820 0.098 0.000 2.588 66 A HA 1.161 5.501 4.320 0.035 0.000 0.290 66 A C -0.262 177.476 177.584 0.257 0.000 1.136 66 A CA 0.672 52.790 52.037 0.136 0.000 0.681 66 A CB 0.922 19.986 19.000 0.106 0.000 1.282 66 A HN 2.299 nan 8.150 nan 0.000 0.421 67 A N -1.203 121.751 122.820 0.223 0.000 2.540 67 A HA 1.010 5.351 4.320 0.035 0.000 0.291 67 A C -0.790 176.889 177.584 0.159 0.000 1.083 67 A CA 0.046 52.247 52.037 0.273 0.000 0.650 67 A CB 0.503 19.711 19.000 0.345 0.000 1.292 67 A HN 2.676 nan 8.150 nan 0.000 0.435 68 A N -0.655 122.263 122.820 0.163 0.000 2.520 68 A HA 0.969 5.310 4.320 0.035 0.000 0.298 68 A C -0.514 177.187 177.584 0.195 0.000 1.051 68 A CA 0.116 52.230 52.037 0.129 0.000 0.690 68 A CB 1.330 20.373 19.000 0.072 0.000 1.281 68 A HN 2.569 nan 8.150 nan 0.000 0.402 69 A N 1.093 123.997 122.820 0.141 0.000 2.374 69 A HA 0.720 5.061 4.320 0.035 0.000 0.305 69 A C -1.115 176.536 177.584 0.111 0.000 1.053 69 A CA -0.478 51.655 52.037 0.160 0.000 0.726 69 A CB 1.410 20.475 19.000 0.109 0.000 1.229 69 A HN 1.417 nan 8.150 nan 0.000 0.431 70 V N 3.244 123.237 119.914 0.133 0.000 2.409 70 V HA 0.654 4.795 4.120 0.035 0.000 0.291 70 V C 0.164 176.314 176.094 0.094 0.000 1.020 70 V CA -0.365 61.991 62.300 0.093 0.000 0.848 70 V CB 1.019 32.905 31.823 0.105 0.000 0.990 70 V HN 1.167 nan 8.190 nan 0.000 0.430 71 V N 1.585 121.536 119.914 0.063 0.000 3.156 71 V HA 0.797 4.938 4.120 0.035 0.000 0.311 71 V C -0.209 175.918 176.094 0.055 0.000 1.208 71 V CA -0.588 61.742 62.300 0.050 0.000 1.063 71 V CB 1.983 33.815 31.823 0.016 0.000 1.098 71 V HN 0.698 nan 8.190 nan 0.000 0.452 72 T N -0.466 114.114 114.554 0.043 0.000 2.912 72 T HA 0.505 4.876 4.350 0.035 0.000 0.280 72 T C -0.990 173.767 174.700 0.095 0.000 0.989 72 T CA -0.270 61.888 62.100 0.096 0.000 0.995 72 T CB 0.925 69.836 68.868 0.072 0.000 1.077 72 T HN 0.809 nan 8.240 nan 0.000 0.531 73 Y N 2.133 122.472 120.300 0.064 0.000 2.442 73 Y HA 0.299 4.867 4.550 0.030 0.000 0.330 73 Y C 1.444 177.348 175.900 0.006 0.000 1.129 73 Y CA 1.266 59.362 58.100 -0.007 0.000 1.365 73 Y CB -0.021 38.341 38.460 -0.163 0.000 1.233 73 Y HN 0.980 nan 8.280 nan 0.000 0.529 74 S N 0.921 116.195 115.700 -0.710 0.000 1.577 74 S HA -0.357 4.134 4.470 0.035 0.000 0.240 74 S C 1.362 175.832 174.600 -0.217 0.000 0.755 74 S CA 2.030 59.944 58.200 -0.476 0.000 1.398 74 S CB -1.966 61.107 63.200 -0.211 0.000 1.552 74 S HN 1.142 nan 8.310 nan 0.000 0.510 75 V N 0.750 120.576 119.914 -0.147 0.000 2.427 75 V HA 0.170 4.311 4.120 0.035 0.000 0.248 75 V C 2.182 178.192 176.094 -0.141 0.000 1.051 75 V CA 2.518 64.737 62.300 -0.135 0.000 1.048 75 V CB -1.515 30.181 31.823 -0.212 0.000 0.666 75 V HN 0.695 nan 8.190 nan 0.000 0.456 76 G N -0.374 108.334 108.800 -0.152 0.000 2.471 76 G HA2 0.117 4.098 3.960 0.035 0.000 0.211 76 G HA3 0.117 4.098 3.960 0.035 0.000 0.211 76 G C 1.734 176.523 174.900 -0.184 0.000 1.194 76 G CA 0.860 45.886 45.100 -0.123 0.000 0.816 76 G HN 0.798 nan 8.290 nan 0.000 0.545 77 A N 0.521 123.188 122.820 -0.255 0.000 1.908 77 A HA 0.016 4.357 4.320 0.035 0.000 0.218 77 A C 2.377 179.473 177.584 -0.812 0.000 1.181 77 A CA 1.529 53.312 52.037 -0.423 0.000 0.627 77 A CB -0.507 18.262 19.000 -0.385 0.000 0.818 77 A HN 0.286 nan 8.150 nan 0.000 0.445 78 L N 0.746 121.558 121.223 -0.685 0.000 2.012 78 L HA -0.185 4.176 4.340 0.035 0.000 0.210 78 L C 3.013 179.696 176.870 -0.312 0.000 1.073 78 L CA 2.518 56.980 54.840 -0.629 0.000 0.748 78 L CB -0.776 41.121 42.059 -0.271 0.000 0.891 78 L HN 0.589 nan 8.230 nan 0.000 0.431 79 S N -1.281 114.307 115.700 -0.185 0.000 2.406 79 S HA -0.054 4.437 4.470 0.035 0.000 0.228 79 S C 2.104 176.664 174.600 -0.067 0.000 1.020 79 S CA 0.601 58.763 58.200 -0.064 0.000 0.965 79 S CB -0.684 62.496 63.200 -0.034 0.000 0.798 79 S HN 0.321 nan 8.310 nan 0.000 0.488 80 A N 1.304 124.049 122.820 -0.125 0.000 2.019 80 A HA 0.087 4.428 4.320 0.035 0.000 0.219 80 A C 1.776 179.398 177.584 0.064 0.000 1.164 80 A CA 1.043 53.034 52.037 -0.077 0.000 0.644 80 A CB -0.974 17.993 19.000 -0.055 0.000 0.805 80 A HN 0.471 nan 8.150 nan 0.000 0.449 81 F N 0.562 120.490 119.950 -0.035 0.000 2.202 81 F HA -0.160 4.391 4.527 0.039 0.000 0.301 81 F C 2.164 177.958 175.800 -0.011 0.000 1.082 81 F CA 1.073 59.058 58.000 -0.025 0.000 1.313 81 F CB -0.897 38.098 39.000 -0.008 0.000 1.024 81 F HN 0.335 nan 8.300 nan 0.000 0.495 82 D N 0.127 120.661 120.400 0.224 0.000 2.097 82 D HA -0.148 4.513 4.640 0.035 0.000 0.195 82 D C 2.245 178.595 176.300 0.084 0.000 0.989 82 D CA 1.433 55.605 54.000 0.287 0.000 0.827 82 D CB -0.150 40.820 40.800 0.284 0.000 0.966 82 D HN 0.185 nan 8.370 nan 0.000 0.456 83 A N 0.430 123.065 122.820 -0.309 0.000 1.968 83 A HA -0.079 4.262 4.320 0.035 0.000 0.217 83 A C 2.247 179.663 177.584 -0.280 0.000 1.169 83 A CA 0.652 52.304 52.037 -0.642 0.000 0.638 83 A CB -0.367 18.077 19.000 -0.927 0.000 0.812 83 A HN 0.255 nan 8.150 nan 0.000 0.446 84 I N 0.070 120.552 120.570 -0.147 0.000 2.286 84 I HA -0.137 4.054 4.170 0.035 0.000 0.245 84 I C 2.665 178.648 176.117 -0.224 0.000 1.104 84 I CA 1.357 62.600 61.300 -0.094 0.000 1.397 84 I CB -1.913 36.107 38.000 0.034 0.000 1.072 84 I HN 0.332 nan 8.210 nan 0.000 0.417 85 G N 0.714 109.306 108.800 -0.346 0.000 2.442 85 G HA2 -0.207 3.774 3.960 0.035 0.000 0.219 85 G HA3 -0.207 3.774 3.960 0.035 0.000 0.219 85 G C 1.751 175.799 174.900 -1.420 0.000 1.141 85 G CA 0.916 45.591 45.100 -0.709 0.000 0.763 85 G HN 0.476 nan 8.290 nan 0.000 0.554 86 G N 1.090 108.958 108.800 -1.553 0.000 2.421 86 G HA2 0.036 4.017 3.960 0.035 0.000 0.216 86 G HA3 0.036 4.017 3.960 0.035 0.000 0.216 86 G C 2.061 176.691 174.900 -0.450 0.000 1.171 86 G CA 1.515 45.774 45.100 -1.401 0.000 0.775 86 G HN 0.643 nan 8.290 nan 0.000 0.543 87 A N -0.294 122.391 122.820 -0.226 0.000 1.933 87 A HA -0.023 4.318 4.320 0.035 0.000 0.218 87 A C 2.200 179.740 177.584 -0.072 0.000 1.175 87 A CA 1.663 53.662 52.037 -0.063 0.000 0.628 87 A CB -0.619 18.376 19.000 -0.008 0.000 0.814 87 A HN 0.453 nan 8.150 nan 0.000 0.444 88 Y N 0.492 120.659 120.300 -0.222 0.000 2.145 88 Y HA -0.096 4.482 4.550 0.046 0.000 0.286 88 Y C 2.690 178.516 175.900 -0.122 0.000 1.145 88 Y CA 1.332 59.335 58.100 -0.161 0.000 1.148 88 Y CB -0.467 37.883 38.460 -0.184 0.000 0.981 88 Y HN 0.306 nan 8.280 nan 0.000 0.507 89 A N -0.216 122.634 122.820 0.050 0.000 1.972 89 A HA -0.132 4.208 4.320 0.035 0.000 0.219 89 A C 1.754 179.359 177.584 0.035 0.000 1.169 89 A CA 1.831 53.937 52.037 0.114 0.000 0.635 89 A CB -0.368 18.780 19.000 0.247 0.000 0.810 89 A HN 0.517 nan 8.150 nan 0.000 0.446 90 E N 0.104 120.293 120.200 -0.018 0.000 2.476 90 E HA 0.046 4.417 4.350 0.035 0.000 0.196 90 E C -0.555 176.033 176.600 -0.020 0.000 1.029 90 E CA -0.213 56.182 56.400 -0.007 0.000 0.896 90 E CB -0.170 29.534 29.700 0.007 0.000 1.012 90 E HN 0.601 nan 8.360 nan 0.000 0.475 91 N N 0.811 119.461 118.700 -0.083 0.000 2.738 91 N HA -0.200 4.561 4.740 0.035 0.000 0.249 91 N C -0.725 174.748 175.510 -0.061 0.000 1.047 91 N CA 0.617 53.600 53.050 -0.112 0.000 0.707 91 N CB -1.567 36.870 38.487 -0.083 0.000 0.937 91 N HN 0.218 nan 8.380 nan 0.000 0.545 92 L N 0.400 121.597 121.223 -0.044 0.000 2.333 92 L HA 0.423 4.784 4.340 0.035 0.000 0.280 92 L C -2.085 174.782 176.870 -0.005 0.000 1.004 92 L CA -1.816 53.026 54.840 0.004 0.000 0.820 92 L CB 1.991 44.086 42.059 0.060 0.000 1.247 92 L HN -0.228 nan 8.230 nan 0.000 0.416 93 P HA 0.080 nan 4.420 nan 0.000 0.256 93 P C -0.564 176.756 177.300 0.033 0.000 1.688 93 P CA -0.023 63.076 63.100 -0.002 0.000 1.162 93 P CB 0.168 31.864 31.700 -0.007 0.000 1.870 94 V N 5.045 124.981 119.914 0.038 0.000 2.407 94 V HA 0.272 4.413 4.120 0.035 0.000 0.278 94 V C 0.696 176.819 176.094 0.048 0.000 1.037 94 V CA -0.528 61.808 62.300 0.060 0.000 0.900 94 V CB 1.275 33.135 31.823 0.062 0.000 0.983 94 V HN 0.290 nan 8.190 nan 0.000 0.459 95 I N 5.946 126.545 120.570 0.049 0.000 2.297 95 I HA 0.285 4.476 4.170 0.035 0.000 0.291 95 I C -0.347 175.794 176.117 0.040 0.000 1.033 95 I CA -0.337 60.981 61.300 0.030 0.000 1.253 95 I CB 1.210 39.213 38.000 0.005 0.000 1.396 95 I HN 0.410 nan 8.210 nan 0.000 0.476 96 L N 8.965 130.221 121.223 0.055 0.000 2.260 96 L HA 0.520 4.881 4.340 0.035 0.000 0.289 96 L C -0.673 176.177 176.870 -0.034 0.000 1.057 96 L CA 0.084 54.964 54.840 0.066 0.000 0.811 96 L CB 0.604 42.771 42.059 0.180 0.000 1.184 96 L HN 0.384 nan 8.230 nan 0.000 0.429 97 I N 4.288 124.831 120.570 -0.045 0.000 2.362 97 I HA 0.415 4.606 4.170 0.035 0.000 0.289 97 I C 0.044 176.110 176.117 -0.085 0.000 0.994 97 I CA 0.042 61.271 61.300 -0.118 0.000 1.158 97 I CB 1.777 39.728 38.000 -0.083 0.000 1.315 97 I HN 0.582 nan 8.210 nan 0.000 0.451 98 S N 3.954 119.562 115.700 -0.154 0.000 2.472 98 S HA 0.776 5.267 4.470 0.035 0.000 0.303 98 S C 0.206 174.808 174.600 0.002 0.000 1.099 98 S CA -0.621 57.558 58.200 -0.034 0.000 1.077 98 S CB 1.064 64.284 63.200 0.033 0.000 1.031 98 S HN 0.795 nan 8.310 nan 0.000 0.487 99 G N 2.066 110.911 108.800 0.075 0.000 2.636 99 G HA2 0.584 4.565 3.960 0.035 0.000 0.246 99 G HA3 0.584 4.565 3.960 0.035 0.000 0.246 99 G C -0.204 174.756 174.900 0.100 0.000 1.216 99 G CA 0.122 45.287 45.100 0.109 0.000 0.854 99 G HN 1.163 nan 8.290 nan 0.000 0.572 100 A N 1.327 124.129 122.820 -0.031 0.000 2.602 100 A HA 0.867 5.208 4.320 0.035 0.000 0.290 100 A C -2.933 174.326 177.584 -0.541 0.000 1.114 100 A CA -1.295 50.556 52.037 -0.310 0.000 0.683 100 A CB 1.194 20.127 19.000 -0.113 0.000 1.281 100 A HN 0.512 nan 8.150 nan 0.000 0.416 101 P HA 0.008 nan 4.420 nan 0.000 0.269 101 P C -0.350 176.827 177.300 -0.205 0.000 1.217 101 P CA -0.276 62.392 63.100 -0.721 0.000 0.783 101 P CB 0.342 31.460 31.700 -0.971 0.000 0.898 102 N N 2.867 121.534 118.700 -0.055 0.000 2.357 102 N HA -0.109 4.652 4.740 0.035 0.000 0.257 102 N C 1.055 176.584 175.510 0.031 0.000 1.250 102 N CA 0.190 53.256 53.050 0.028 0.000 0.862 102 N CB 0.207 38.724 38.487 0.050 0.000 1.066 102 N HN 0.362 nan 8.380 nan 0.000 0.468 103 N N 3.816 122.585 118.700 0.114 0.000 2.519 103 N HA -0.142 4.618 4.740 0.035 0.000 0.186 103 N C 0.294 175.897 175.510 0.155 0.000 1.062 103 N CA 0.929 54.102 53.050 0.205 0.000 0.910 103 N CB -0.267 38.325 38.487 0.174 0.000 0.958 103 N HN 0.472 nan 8.380 nan 0.000 0.445 104 N N 0.500 119.248 118.700 0.080 0.000 2.494 104 N HA -0.051 4.710 4.740 0.035 0.000 0.182 104 N C -0.069 175.455 175.510 0.025 0.000 1.076 104 N CA 0.553 53.636 53.050 0.056 0.000 0.908 104 N CB 0.073 38.597 38.487 0.062 0.000 0.967 104 N HN 0.355 nan 8.380 nan 0.000 0.449 105 D N -0.160 120.222 120.400 -0.031 0.000 2.339 105 D HA 0.017 4.678 4.640 0.035 0.000 0.217 105 D C 0.194 176.373 176.300 -0.201 0.000 1.050 105 D CA 0.234 54.181 54.000 -0.088 0.000 0.856 105 D CB 0.213 40.931 40.800 -0.136 0.000 0.922 105 D HN 0.292 nan 8.370 nan 0.000 0.518 106 H N 0.498 119.538 119.070 -0.049 0.000 2.525 106 H HA 0.328 4.902 4.556 0.032 0.000 0.339 106 H C 1.045 176.335 175.328 -0.062 0.000 1.109 106 H CA -0.080 55.948 56.048 -0.034 0.000 1.352 106 H CB 1.434 31.101 29.762 -0.159 0.000 1.461 106 H HN -0.042 nan 8.280 nan 0.000 0.533 107 A N 2.069 124.933 122.820 0.074 0.000 2.783 107 A HA -0.221 4.120 4.320 0.035 0.000 0.292 107 A C 1.276 178.823 177.584 -0.063 0.000 1.495 107 A CA 1.143 53.185 52.037 0.007 0.000 0.787 107 A CB -1.865 17.136 19.000 0.002 0.000 1.017 107 A HN 0.855 nan 8.150 nan 0.000 0.516 108 A N -1.271 121.467 122.820 -0.137 0.000 2.508 108 A HA 0.583 4.924 4.320 0.035 0.000 0.250 108 A C 2.143 179.533 177.584 -0.322 0.000 1.208 108 A CA 1.263 53.098 52.037 -0.336 0.000 0.960 108 A CB -0.331 18.267 19.000 -0.671 0.000 1.099 108 A HN 2.608 nan 8.150 nan 0.000 0.542 109 G N 0.018 108.752 108.800 -0.111 0.000 2.198 109 G HA2 -0.270 3.711 3.960 0.035 0.000 0.260 109 G HA3 -0.270 3.711 3.960 0.035 0.000 0.260 109 G C -0.132 174.860 174.900 0.154 0.000 1.025 109 G CA 0.609 45.716 45.100 0.012 0.000 0.769 109 G HN 0.814 nan 8.290 nan 0.000 0.507 110 H N -1.022 118.099 119.070 0.084 0.000 2.488 110 H HA 0.462 5.038 4.556 0.035 0.000 0.322 110 H C -0.022 175.409 175.328 0.172 0.000 1.078 110 H CA -1.135 54.971 56.048 0.098 0.000 1.260 110 H CB 1.875 31.677 29.762 0.067 0.000 1.425 110 H HN 0.093 nan 8.280 nan 0.000 0.471 111 V N 6.146 126.212 119.914 0.253 0.000 2.432 111 V HA 0.153 4.294 4.120 0.035 0.000 0.275 111 V C 0.130 176.358 176.094 0.223 0.000 1.043 111 V CA -0.343 62.098 62.300 0.235 0.000 0.925 111 V CB 0.752 32.658 31.823 0.139 0.000 0.985 111 V HN 0.526 nan 8.190 nan 0.000 0.466 112 L N 3.523 124.930 121.223 0.308 0.000 2.334 112 L HA 0.548 4.909 4.340 0.035 0.000 0.273 112 L C 0.005 177.030 176.870 0.258 0.000 1.013 112 L CA -1.030 53.938 54.840 0.213 0.000 0.816 112 L CB 1.681 43.773 42.059 0.056 0.000 1.278 112 L HN 0.638 nan 8.230 nan 0.000 0.431 113 H N 2.018 121.145 119.070 0.094 0.000 2.852 113 H HA 0.032 4.610 4.556 0.037 0.000 0.362 113 H C 0.098 175.518 175.328 0.153 0.000 1.122 113 H CA 0.758 56.804 56.048 -0.003 0.000 1.419 113 H CB 0.312 29.945 29.762 -0.215 0.000 1.401 113 H HN 0.519 nan 8.280 nan 0.000 0.609 114 H N -0.833 118.030 119.070 -0.344 0.000 2.992 114 H HA -0.156 4.420 4.556 0.034 0.000 0.266 114 H C -0.442 175.022 175.328 0.226 0.000 1.200 114 H CA 0.821 56.832 56.048 -0.061 0.000 1.135 114 H CB -1.838 28.031 29.762 0.178 0.000 1.282 114 H HN 0.689 nan 8.280 nan 0.000 0.351 115 A N -0.372 122.648 122.820 0.334 0.000 2.524 115 A HA 0.679 5.020 4.320 0.035 0.000 0.286 115 A C 1.154 178.872 177.584 0.224 0.000 1.203 115 A CA -0.331 51.979 52.037 0.455 0.000 0.736 115 A CB 0.534 19.963 19.000 0.714 0.000 1.322 115 A HN 0.067 nan 8.150 nan 0.000 0.424 116 L N 0.352 121.642 121.223 0.113 0.000 2.465 116 L HA 0.188 4.549 4.340 0.035 0.000 0.224 116 L C 1.713 178.572 176.870 -0.017 0.000 1.145 116 L CA 1.311 56.112 54.840 -0.066 0.000 0.834 116 L CB -0.305 41.572 42.059 -0.304 0.000 0.944 116 L HN 1.334 nan 8.230 nan 0.000 0.451 117 G N -0.429 108.400 108.800 0.049 0.000 2.179 117 G HA2 -0.215 3.766 3.960 0.035 0.000 0.220 117 G HA3 -0.215 3.766 3.960 0.035 0.000 0.220 117 G C 0.310 175.219 174.900 0.014 0.000 0.990 117 G CA -0.184 44.944 45.100 0.047 0.000 0.646 117 G HN 0.312 nan 8.290 nan 0.000 0.517 118 K N -0.572 119.803 120.400 -0.042 0.000 2.416 118 K HA 0.662 5.003 4.320 0.035 0.000 0.244 118 K C 1.489 177.997 176.600 -0.153 0.000 1.044 118 K CA 0.024 56.255 56.287 -0.093 0.000 0.972 118 K CB 0.694 33.108 32.500 -0.143 0.000 1.286 118 K HN 0.193 nan 8.250 nan 0.000 0.500 119 T N -2.331 112.117 114.554 -0.177 0.000 3.092 119 T HA 0.091 4.462 4.350 0.035 0.000 0.258 119 T C -0.343 174.152 174.700 -0.341 0.000 1.031 119 T CA -0.408 61.601 62.100 -0.151 0.000 0.925 119 T CB -0.393 68.471 68.868 -0.005 0.000 1.036 119 T HN 0.558 nan 8.240 nan 0.000 0.544 120 D N 0.123 120.184 120.400 -0.564 0.000 2.419 120 D HA 0.368 5.029 4.640 0.035 0.000 0.234 120 D C -0.969 174.883 176.300 -0.746 0.000 1.014 120 D CA -1.350 52.396 54.000 -0.424 0.000 0.919 120 D CB 0.799 41.554 40.800 -0.076 0.000 1.366 120 D HN 0.175 nan 8.370 nan 0.000 0.490 121 Y N -0.849 119.540 120.300 0.149 0.000 2.712 121 Y HA 0.143 4.715 4.550 0.036 0.000 0.250 121 Y C 0.833 176.830 175.900 0.162 0.000 1.101 121 Y CA -0.597 57.589 58.100 0.143 0.000 1.118 121 Y CB 0.204 38.645 38.460 -0.032 0.000 1.203 121 Y HN 0.612 nan 8.280 nan 0.000 0.587 122 H N -2.109 117.120 119.070 0.264 0.000 2.586 122 H HA 0.019 4.577 4.556 0.003 0.000 0.273 122 H C 1.331 176.747 175.328 0.147 0.000 0.997 122 H CA 0.290 56.465 56.048 0.212 0.000 1.177 122 H CB -0.396 29.476 29.762 0.184 0.000 1.471 122 H HN 0.568 nan 8.280 nan 0.000 0.538 123 Y N 1.464 121.741 120.300 -0.038 0.000 2.224 123 Y HA -0.141 4.418 4.550 0.014 0.000 0.289 123 Y C 2.556 178.510 175.900 0.091 0.000 1.146 123 Y CA 1.304 59.404 58.100 -0.000 0.000 1.182 123 Y CB -0.538 37.884 38.460 -0.063 0.000 0.983 123 Y HN 0.191 nan 8.280 nan 0.000 0.524 124 Q N 0.523 120.078 119.800 -0.409 0.000 2.079 124 Q HA -0.169 4.192 4.340 0.035 0.000 0.200 124 Q C 2.214 178.184 176.000 -0.049 0.000 0.974 124 Q CA 1.630 57.338 55.803 -0.159 0.000 0.840 124 Q CB -0.205 28.320 28.738 -0.356 0.000 0.898 124 Q HN 0.590 nan 8.270 nan 0.000 0.430 125 L N 1.224 122.443 121.223 -0.007 0.000 2.012 125 L HA -0.194 4.166 4.340 0.035 0.000 0.210 125 L C 2.029 178.839 176.870 -0.101 0.000 1.073 125 L CA 1.930 56.731 54.840 -0.066 0.000 0.748 125 L CB -0.482 41.677 42.059 0.166 0.000 0.891 125 L HN 0.187 nan 8.230 nan 0.000 0.431 126 E N -0.480 119.739 120.200 0.033 0.000 2.110 126 E HA -0.229 4.142 4.350 0.035 0.000 0.193 126 E C 2.206 178.780 176.600 -0.042 0.000 0.988 126 E CA 1.808 58.230 56.400 0.037 0.000 0.804 126 E CB -0.389 29.398 29.700 0.146 0.000 0.745 126 E HN 0.604 nan 8.360 nan 0.000 0.458 127 M N 0.268 119.848 119.600 -0.033 0.000 2.086 127 M HA -0.114 4.387 4.480 0.035 0.000 0.261 127 M C 2.426 178.483 176.300 -0.405 0.000 1.067 127 M CA 1.611 56.853 55.300 -0.097 0.000 1.116 127 M CB -0.376 32.295 32.600 0.119 0.000 1.348 127 M HN 0.050 nan 8.290 nan 0.000 0.407 128 A N 0.593 123.036 122.820 -0.630 0.000 1.978 128 A HA -0.190 4.151 4.320 0.035 0.000 0.220 128 A C 2.055 179.331 177.584 -0.513 0.000 1.170 128 A CA 1.727 53.203 52.037 -0.935 0.000 0.636 128 A CB -0.627 17.635 19.000 -1.230 0.000 0.810 128 A HN 0.461 nan 8.150 nan 0.000 0.448 129 K N -0.043 120.165 120.400 -0.320 0.000 2.281 129 K HA -0.100 4.241 4.320 0.035 0.000 0.203 129 K C 1.207 177.694 176.600 -0.189 0.000 1.046 129 K CA 1.154 57.332 56.287 -0.181 0.000 0.938 129 K CB -0.189 32.252 32.500 -0.098 0.000 0.737 129 K HN 0.486 nan 8.250 nan 0.000 0.458 130 N N 1.092 119.651 118.700 -0.234 0.000 2.494 130 N HA -0.049 4.712 4.740 0.035 0.000 0.182 130 N C 1.335 176.657 175.510 -0.313 0.000 1.076 130 N CA 0.979 53.898 53.050 -0.219 0.000 0.908 130 N CB 0.326 38.710 38.487 -0.172 0.000 0.967 130 N HN 0.392 nan 8.380 nan 0.000 0.449 131 I N -2.643 117.702 120.570 -0.375 0.000 3.994 131 I HA 0.262 4.453 4.170 0.035 0.000 0.323 131 I C -0.363 175.550 176.117 -0.341 0.000 1.501 131 I CA -0.475 60.549 61.300 -0.460 0.000 1.112 131 I CB 0.570 38.349 38.000 -0.369 0.000 1.254 131 I HN -0.245 nan 8.210 nan 0.000 0.495 132 T N -2.889 111.547 114.554 -0.197 0.000 2.865 132 T HA 0.752 5.123 4.350 0.035 0.000 0.294 132 T C 0.616 175.413 174.700 0.161 0.000 1.119 132 T CA -0.087 62.048 62.100 0.057 0.000 1.007 132 T CB 2.379 71.257 68.868 0.017 0.000 1.225 132 T HN 0.016 nan 8.240 nan 0.000 0.515 133 A N 0.201 123.139 122.820 0.196 0.000 2.132 133 A HA 0.757 5.098 4.320 0.035 0.000 0.213 133 A C 1.086 178.706 177.584 0.060 0.000 1.154 133 A CA 0.591 52.709 52.037 0.135 0.000 0.753 133 A CB -0.553 18.481 19.000 0.057 0.000 0.826 133 A HN 1.601 nan 8.150 nan 0.000 0.469 134 A N -1.532 121.317 122.820 0.049 0.000 2.589 134 A HA 0.729 5.070 4.320 0.035 0.000 0.296 134 A C -0.838 176.805 177.584 0.099 0.000 1.062 134 A CA 0.135 52.207 52.037 0.058 0.000 0.686 134 A CB 0.727 19.691 19.000 -0.059 0.000 1.282 134 A HN 1.603 nan 8.150 nan 0.000 0.404 135 A N 1.674 124.578 122.820 0.140 0.000 2.456 135 A HA 0.740 5.081 4.320 0.035 0.000 0.288 135 A C -1.272 176.433 177.584 0.202 0.000 1.042 135 A CA -0.377 51.789 52.037 0.216 0.000 0.738 135 A CB 1.167 20.244 19.000 0.128 0.000 1.266 135 A HN 0.639 nan 8.150 nan 0.000 0.407 136 E N 0.812 121.131 120.200 0.198 0.000 2.293 136 E HA 0.661 5.031 4.350 0.035 0.000 0.270 136 E C -0.719 175.887 176.600 0.011 0.000 0.879 136 E CA -0.607 55.845 56.400 0.085 0.000 0.756 136 E CB 2.457 32.186 29.700 0.048 0.000 1.208 136 E HN 0.890 nan 8.360 nan 0.000 0.428 137 A N 3.281 126.053 122.820 -0.080 0.000 2.304 137 A HA 0.695 5.036 4.320 0.035 0.000 0.323 137 A C -0.298 176.976 177.584 -0.516 0.000 1.195 137 A CA -0.624 51.230 52.037 -0.305 0.000 0.826 137 A CB 0.352 19.131 19.000 -0.370 0.000 1.184 137 A HN 0.552 nan 8.150 nan 0.000 0.496 138 I N 2.642 122.903 120.570 -0.515 0.000 2.354 138 I HA 0.268 4.459 4.170 0.035 0.000 0.286 138 I C -0.512 175.351 176.117 -0.423 0.000 1.007 138 I CA -0.125 60.940 61.300 -0.391 0.000 1.167 138 I CB 1.079 38.953 38.000 -0.211 0.000 1.320 138 I HN 0.807 nan 8.210 nan 0.000 0.458 139 Y N 3.013 123.273 120.300 -0.065 0.000 2.498 139 Y HA 0.119 4.685 4.550 0.027 0.000 0.259 139 Y C 1.335 177.207 175.900 -0.048 0.000 1.086 139 Y CA -0.277 57.779 58.100 -0.074 0.000 1.287 139 Y CB 0.427 38.801 38.460 -0.144 0.000 1.146 139 Y HN 0.518 nan 8.280 nan 0.000 0.523 140 T N -3.815 110.780 114.554 0.068 0.000 2.906 140 T HA 0.358 4.729 4.350 0.035 0.000 0.295 140 T C -2.456 172.235 174.700 -0.014 0.000 1.061 140 T CA -2.405 59.714 62.100 0.032 0.000 1.000 140 T CB 2.639 71.525 68.868 0.029 0.000 1.103 140 T HN -0.355 nan 8.240 nan 0.000 0.486 141 P HA -0.015 nan 4.420 nan 0.000 0.217 141 P C 1.051 178.311 177.300 -0.066 0.000 1.150 141 P CA 0.996 64.073 63.100 -0.038 0.000 0.832 141 P CB 0.110 31.801 31.700 -0.016 0.000 0.787 142 E N -0.098 120.072 120.200 -0.050 0.000 2.150 142 E HA -0.160 4.210 4.350 0.035 0.000 0.193 142 E C 1.737 178.286 176.600 -0.086 0.000 0.985 142 E CA 1.014 57.378 56.400 -0.061 0.000 0.814 142 E CB -0.654 29.024 29.700 -0.037 0.000 0.752 142 E HN 0.453 nan 8.360 nan 0.000 0.466 143 E N 0.066 120.219 120.200 -0.080 0.000 2.435 143 E HA 0.035 4.406 4.350 0.035 0.000 0.195 143 E C 1.865 178.385 176.600 -0.134 0.000 1.029 143 E CA 0.430 56.776 56.400 -0.091 0.000 0.865 143 E CB 0.061 29.721 29.700 -0.067 0.000 0.833 143 E HN 0.256 nan 8.360 nan 0.000 0.510 144 A N 2.360 125.081 122.820 -0.165 0.000 1.865 144 A HA -0.129 4.212 4.320 0.035 0.000 0.217 144 A C -0.282 177.106 177.584 -0.326 0.000 1.191 144 A CA 1.258 53.166 52.037 -0.215 0.000 0.623 144 A CB -1.439 17.437 19.000 -0.206 0.000 0.826 144 A HN 0.124 nan 8.150 nan 0.000 0.444 145 P HA -0.150 nan 4.420 nan 0.000 0.215 145 P C 1.783 178.926 177.300 -0.261 0.000 1.157 145 P CA 2.122 64.764 63.100 -0.762 0.000 0.868 145 P CB -0.165 31.127 31.700 -0.680 0.000 0.788 146 A N -0.345 122.381 122.820 -0.157 0.000 1.902 146 A HA -0.223 4.118 4.320 0.035 0.000 0.217 146 A C 2.110 179.685 177.584 -0.014 0.000 1.181 146 A CA 1.912 53.913 52.037 -0.059 0.000 0.623 146 A CB -1.082 17.880 19.000 -0.063 0.000 0.818 146 A HN 0.136 nan 8.150 nan 0.000 0.443 147 K N -0.497 119.876 120.400 -0.045 0.000 2.103 147 K HA 0.053 4.394 4.320 0.035 0.000 0.204 147 K C 1.756 178.373 176.600 0.028 0.000 1.052 147 K CA 1.251 57.540 56.287 0.004 0.000 0.945 147 K CB -0.296 32.176 32.500 -0.047 0.000 0.722 147 K HN 0.523 nan 8.250 nan 0.000 0.443 148 I N 1.535 122.099 120.570 -0.012 0.000 2.142 148 I HA -0.306 3.885 4.170 0.035 0.000 0.240 148 I C 1.595 177.747 176.117 0.058 0.000 1.078 148 I CA 1.305 62.623 61.300 0.029 0.000 1.343 148 I CB -0.295 37.755 38.000 0.085 0.000 1.046 148 I HN 0.149 nan 8.210 nan 0.000 0.405 149 D N -0.424 120.032 120.400 0.094 0.000 2.144 149 D HA -0.239 4.421 4.640 0.035 0.000 0.199 149 D C 1.980 178.302 176.300 0.038 0.000 0.984 149 D CA 1.486 55.527 54.000 0.068 0.000 0.834 149 D CB -0.491 40.363 40.800 0.089 0.000 0.955 149 D HN 0.446 nan 8.370 nan 0.000 0.465 150 H N 0.826 119.885 119.070 -0.019 0.000 2.321 150 H HA -0.100 4.475 4.556 0.031 0.000 0.300 150 H C 1.994 177.307 175.328 -0.025 0.000 1.087 150 H CA 2.477 58.511 56.048 -0.023 0.000 1.319 150 H CB -0.236 29.513 29.762 -0.022 0.000 1.379 150 H HN 0.061 nan 8.280 nan 0.000 0.501 151 V N -1.083 118.728 119.914 -0.173 0.000 2.453 151 V HA -0.111 4.030 4.120 0.035 0.000 0.247 151 V C 2.435 178.424 176.094 -0.175 0.000 1.048 151 V CA 1.814 63.984 62.300 -0.216 0.000 1.049 151 V CB -0.782 31.001 31.823 -0.068 0.000 0.672 151 V HN 0.444 nan 8.190 nan 0.000 0.457 152 I N 0.063 120.558 120.570 -0.125 0.000 2.252 152 I HA -0.177 4.013 4.170 0.035 0.000 0.245 152 I C 2.880 178.890 176.117 -0.179 0.000 1.102 152 I CA 1.912 63.133 61.300 -0.133 0.000 1.385 152 I CB -0.411 37.519 38.000 -0.116 0.000 1.064 152 I HN 0.262 nan 8.210 nan 0.000 0.414 153 K N 0.174 120.468 120.400 -0.177 0.000 2.057 153 K HA -0.141 4.199 4.320 0.035 0.000 0.207 153 K C 2.120 178.619 176.600 -0.168 0.000 1.049 153 K CA 1.857 58.038 56.287 -0.177 0.000 0.931 153 K CB -0.281 32.150 32.500 -0.115 0.000 0.714 153 K HN 0.311 nan 8.250 nan 0.000 0.440 154 T N 1.119 115.543 114.554 -0.216 0.000 2.708 154 T HA -0.155 4.216 4.350 0.035 0.000 0.266 154 T C 1.976 176.594 174.700 -0.136 0.000 1.037 154 T CA 1.404 63.387 62.100 -0.195 0.000 1.146 154 T CB -0.262 68.421 68.868 -0.307 0.000 0.865 154 T HN 0.328 nan 8.240 nan 0.000 0.435 155 A N 1.377 124.117 122.820 -0.134 0.000 1.883 155 A HA -0.044 4.297 4.320 0.035 0.000 0.217 155 A C 2.323 179.852 177.584 -0.092 0.000 1.186 155 A CA 1.378 53.357 52.037 -0.096 0.000 0.624 155 A CB -0.934 18.019 19.000 -0.078 0.000 0.822 155 A HN 0.483 nan 8.150 nan 0.000 0.444 156 L N -1.386 119.765 121.223 -0.120 0.000 2.093 156 L HA -0.153 4.208 4.340 0.035 0.000 0.208 156 L C 2.831 179.663 176.870 -0.065 0.000 1.085 156 L CA 1.707 56.482 54.840 -0.108 0.000 0.755 156 L CB -0.465 41.455 42.059 -0.231 0.000 0.904 156 L HN 0.478 nan 8.230 nan 0.000 0.435 157 R N 0.110 120.567 120.500 -0.071 0.000 2.062 157 R HA -0.113 4.248 4.340 0.035 0.000 0.229 157 R C 2.013 178.296 176.300 -0.030 0.000 1.128 157 R CA 1.135 57.214 56.100 -0.034 0.000 0.960 157 R CB 0.132 30.416 30.300 -0.028 0.000 0.855 157 R HN 0.270 nan 8.270 nan 0.000 0.432 158 E N 0.788 120.956 120.200 -0.053 0.000 2.371 158 E HA -0.033 4.338 4.350 0.035 0.000 0.194 158 E C -0.097 176.448 176.600 -0.092 0.000 1.012 158 E CA 0.203 56.563 56.400 -0.065 0.000 0.860 158 E CB 0.315 29.968 29.700 -0.078 0.000 0.811 158 E HN 0.127 nan 8.360 nan 0.000 0.502 159 K N 1.253 121.604 120.400 -0.082 0.000 3.419 159 K HA -0.143 4.198 4.320 0.035 0.000 0.272 159 K C -0.284 176.228 176.600 -0.146 0.000 0.973 159 K CA 0.717 56.952 56.287 -0.088 0.000 0.749 159 K CB -1.294 31.162 32.500 -0.074 0.000 1.403 159 K HN 0.093 nan 8.250 nan 0.000 0.456 160 K N -0.760 119.551 120.400 -0.149 0.000 2.482 160 K HA 0.532 4.873 4.320 0.035 0.000 0.257 160 K C -2.642 173.914 176.600 -0.074 0.000 0.969 160 K CA -2.143 54.020 56.287 -0.206 0.000 0.842 160 K CB 2.008 34.321 32.500 -0.312 0.000 1.359 160 K HN -0.184 nan 8.250 nan 0.000 0.441 161 P HA 0.226 nan 4.420 nan 0.000 0.274 161 P C -0.469 176.867 177.300 0.060 0.000 1.237 161 P CA -0.524 62.599 63.100 0.038 0.000 0.793 161 P CB 0.673 32.409 31.700 0.060 0.000 0.977 162 V N -1.549 118.399 119.914 0.056 0.000 3.160 162 V HA 0.664 4.805 4.120 0.035 0.000 0.310 162 V C -1.615 174.559 176.094 0.133 0.000 1.181 162 V CA -1.115 61.227 62.300 0.070 0.000 1.047 162 V CB 2.042 33.869 31.823 0.006 0.000 1.068 162 V HN 0.524 nan 8.190 nan 0.000 0.441 163 Y N 1.559 121.861 120.300 0.003 0.000 2.425 163 Y HA 0.834 5.417 4.550 0.056 0.000 0.344 163 Y C -1.331 174.582 175.900 0.021 0.000 0.969 163 Y CA -1.004 57.112 58.100 0.027 0.000 1.052 163 Y CB 1.882 40.359 38.460 0.027 0.000 1.215 163 Y HN 0.859 nan 8.280 nan 0.000 0.451 164 L N 6.487 127.360 121.223 -0.582 0.000 2.410 164 L HA 0.457 4.818 4.340 0.035 0.000 0.270 164 L C -1.316 175.113 176.870 -0.735 0.000 0.983 164 L CA -0.758 53.787 54.840 -0.491 0.000 0.822 164 L CB 2.294 44.210 42.059 -0.238 0.000 1.285 164 L HN 0.794 nan 8.230 nan 0.000 0.409 165 E N 4.325 124.214 120.200 -0.518 0.000 2.256 165 E HA 0.708 5.079 4.350 0.035 0.000 0.267 165 E C -1.347 175.135 176.600 -0.197 0.000 0.892 165 E CA -0.823 55.396 56.400 -0.301 0.000 0.775 165 E CB 2.825 32.471 29.700 -0.090 0.000 1.207 165 E HN 0.454 nan 8.360 nan 0.000 0.420 166 I N 1.925 122.422 120.570 -0.122 0.000 2.478 166 I HA 0.384 4.574 4.170 0.035 0.000 0.287 166 I C -0.124 175.972 176.117 -0.035 0.000 1.042 166 I CA -1.160 60.084 61.300 -0.094 0.000 1.067 166 I CB 1.929 39.888 38.000 -0.068 0.000 1.233 166 I HN 0.779 nan 8.210 nan 0.000 0.431 167 A N 4.263 127.076 122.820 -0.012 0.000 2.567 167 A HA -0.011 4.330 4.320 0.035 0.000 0.240 167 A C 1.461 179.077 177.584 0.053 0.000 1.053 167 A CA 0.102 52.170 52.037 0.052 0.000 0.755 167 A CB -0.003 19.075 19.000 0.130 0.000 0.978 167 A HN 1.124 nan 8.150 nan 0.000 0.507 168 C N 1.826 121.174 119.300 0.079 0.000 2.419 168 C HA -0.075 4.406 4.460 0.035 0.000 0.281 168 C C 1.654 176.694 174.990 0.083 0.000 1.336 168 C CA 0.822 59.909 59.018 0.115 0.000 1.770 168 C CB -1.317 26.559 27.740 0.226 0.000 1.929 168 C HN 0.900 nan 8.230 nan 0.000 0.509 169 N N 2.221 120.965 118.700 0.074 0.000 2.322 169 N HA 0.047 4.808 4.740 0.035 0.000 0.194 169 N C 1.055 176.592 175.510 0.046 0.000 1.126 169 N CA 0.726 53.811 53.050 0.058 0.000 0.845 169 N CB -0.662 37.859 38.487 0.057 0.000 0.976 169 N HN 0.858 nan 8.380 nan 0.000 0.475 170 I N -4.889 115.707 120.570 0.042 0.000 4.227 170 I HA 0.483 4.674 4.170 0.035 0.000 0.334 170 I C 1.614 177.745 176.117 0.022 0.000 1.341 170 I CA -0.372 60.946 61.300 0.029 0.000 1.123 170 I CB 0.279 38.294 38.000 0.024 0.000 1.097 170 I HN -0.059 nan 8.210 nan 0.000 0.399 171 A N 1.157 123.992 122.820 0.027 0.000 2.024 171 A HA -0.090 4.251 4.320 0.035 0.000 0.220 171 A C 2.266 179.868 177.584 0.030 0.000 1.164 171 A CA 2.040 54.092 52.037 0.025 0.000 0.643 171 A CB -0.573 18.445 19.000 0.030 0.000 0.806 171 A HN 0.473 nan 8.150 nan 0.000 0.451 172 S N -0.759 114.959 115.700 0.029 0.000 2.556 172 S HA 0.316 4.806 4.470 0.035 0.000 0.216 172 S C 0.572 175.188 174.600 0.027 0.000 0.970 172 S CA -0.208 58.008 58.200 0.027 0.000 0.912 172 S CB -0.244 62.970 63.200 0.022 0.000 0.790 172 S HN 0.516 nan 8.310 nan 0.000 0.504 173 M N 2.563 122.178 119.600 0.026 0.000 2.274 173 M HA 0.304 4.804 4.480 0.035 0.000 0.344 173 M C -2.578 173.741 176.300 0.030 0.000 1.161 173 M CA -2.085 53.229 55.300 0.024 0.000 1.126 173 M CB 0.333 32.944 32.600 0.018 0.000 1.522 173 M HN -0.198 nan 8.290 nan 0.000 0.461 174 P HA 0.102 nan 4.420 nan 0.000 0.268 174 P C -1.029 176.293 177.300 0.037 0.000 1.205 174 P CA -0.416 62.711 63.100 0.045 0.000 0.771 174 P CB 0.398 32.119 31.700 0.036 0.000 0.858 175 C N 0.012 119.349 119.300 0.062 0.000 3.336 175 C HA 0.876 5.357 4.460 0.035 0.000 0.339 175 C C 0.118 175.149 174.990 0.067 0.000 1.468 175 C CA -1.112 57.917 59.018 0.019 0.000 1.287 175 C CB 0.959 28.661 27.740 -0.063 0.000 1.682 175 C HN 0.657 nan 8.230 nan 0.000 0.451 176 A N 0.631 123.461 122.820 0.017 0.000 2.475 176 A HA 0.568 4.909 4.320 0.035 0.000 0.239 176 A C 0.592 178.279 177.584 0.171 0.000 1.087 176 A CA 0.556 52.635 52.037 0.069 0.000 0.779 176 A CB -0.496 18.518 19.000 0.024 0.000 1.036 176 A HN 2.410 nan 8.150 nan 0.000 0.506 177 A N 1.563 124.454 122.820 0.119 0.000 2.302 177 A HA 0.688 5.029 4.320 0.035 0.000 0.285 177 A C -2.420 175.083 177.584 -0.135 0.000 1.105 177 A CA -1.518 50.458 52.037 -0.102 0.000 0.816 177 A CB -0.240 18.763 19.000 0.005 0.000 1.067 177 A HN 0.650 nan 8.150 nan 0.000 0.489 178 P HA 0.384 nan 4.420 nan 0.000 0.279 178 P C 0.461 177.603 177.300 -0.263 0.000 1.239 178 P CA 0.041 62.832 63.100 -0.514 0.000 0.789 178 P CB 1.088 32.210 31.700 -0.964 0.000 0.933 179 G N 2.687 111.405 108.800 -0.137 0.000 2.494 179 G HA2 0.415 4.396 3.960 0.035 0.000 0.270 179 G HA3 0.415 4.396 3.960 0.035 0.000 0.270 179 G C -2.397 172.454 174.900 -0.081 0.000 1.423 179 G CA -1.272 43.781 45.100 -0.079 0.000 1.055 179 G HN 0.330 nan 8.290 nan 0.000 0.536 180 P HA 0.223 nan 4.420 nan 0.000 0.267 180 P C 0.617 177.912 177.300 -0.009 0.000 1.200 180 P CA 0.414 63.501 63.100 -0.022 0.000 0.772 180 P CB 1.014 32.712 31.700 -0.004 0.000 0.855 181 A N 2.607 125.435 122.820 0.014 0.000 1.972 181 A HA -0.185 4.156 4.320 0.035 0.000 0.219 181 A C 2.114 179.794 177.584 0.160 0.000 1.169 181 A CA 2.087 54.167 52.037 0.072 0.000 0.635 181 A CB -1.661 17.401 19.000 0.104 0.000 0.810 181 A HN 0.620 nan 8.150 nan 0.000 0.446 182 S N 0.358 116.131 115.700 0.122 0.000 2.419 182 S HA -0.065 4.426 4.470 0.035 0.000 0.235 182 S C 1.966 176.650 174.600 0.139 0.000 1.019 182 S CA 1.285 59.574 58.200 0.148 0.000 0.982 182 S CB -0.706 62.530 63.200 0.060 0.000 0.789 182 S HN 0.939 nan 8.310 nan 0.000 0.490 183 A N 1.884 124.745 122.820 0.069 0.000 2.019 183 A HA 0.141 4.482 4.320 0.035 0.000 0.219 183 A C 2.209 179.794 177.584 0.001 0.000 1.164 183 A CA 1.260 53.316 52.037 0.032 0.000 0.644 183 A CB -0.745 18.260 19.000 0.008 0.000 0.805 183 A HN 0.580 nan 8.150 nan 0.000 0.449 184 L N -2.514 118.684 121.223 -0.042 0.000 2.313 184 L HA -0.012 4.349 4.340 0.035 0.000 0.214 184 L C 1.676 178.325 176.870 -0.368 0.000 1.119 184 L CA 0.727 55.423 54.840 -0.239 0.000 0.809 184 L CB -0.296 41.527 42.059 -0.393 0.000 0.933 184 L HN 0.385 nan 8.230 nan 0.000 0.449 185 F N -1.089 118.843 119.950 -0.029 0.000 2.721 185 F HA 0.123 4.672 4.527 0.037 0.000 0.301 185 F C 1.065 176.847 175.800 -0.031 0.000 1.096 185 F CA -0.730 57.249 58.000 -0.034 0.000 1.308 185 F CB -0.292 38.685 39.000 -0.040 0.000 1.086 185 F HN -0.022 nan 8.300 nan 0.000 0.587 186 N N 1.836 120.602 118.700 0.110 0.000 2.411 186 N HA 0.007 4.768 4.740 0.035 0.000 0.265 186 N C -0.915 174.622 175.510 0.045 0.000 1.266 186 N CA 0.640 53.730 53.050 0.067 0.000 0.889 186 N CB 0.099 38.613 38.487 0.044 0.000 1.069 186 N HN 0.066 nan 8.380 nan 0.000 0.476 187 D N 0.564 120.992 120.400 0.046 0.000 2.596 187 D HA 0.160 4.820 4.640 0.035 0.000 0.234 187 D C -1.016 175.328 176.300 0.072 0.000 1.181 187 D CA -0.619 53.411 54.000 0.051 0.000 0.856 187 D CB 1.063 41.885 40.800 0.037 0.000 1.498 187 D HN 0.593 nan 8.370 nan 0.000 0.446 188 E N 0.628 120.893 120.200 0.110 0.000 2.418 188 E HA 0.459 4.830 4.350 0.035 0.000 0.261 188 E C -0.534 176.197 176.600 0.220 0.000 1.070 188 E CA -0.720 55.756 56.400 0.126 0.000 0.931 188 E CB 0.849 30.606 29.700 0.095 0.000 0.954 188 E HN 0.346 nan 8.360 nan 0.000 0.439 189 A N 2.786 125.698 122.820 0.153 0.000 2.257 189 A HA 0.312 4.652 4.320 0.035 0.000 0.289 189 A C 0.018 177.711 177.584 0.181 0.000 1.095 189 A CA -0.669 51.475 52.037 0.178 0.000 0.836 189 A CB 0.798 19.851 19.000 0.089 0.000 1.111 189 A HN 0.638 nan 8.150 nan 0.000 0.497 190 S N 0.302 116.124 115.700 0.204 0.000 2.560 190 S HA 0.115 4.606 4.470 0.035 0.000 0.284 190 S C 0.041 174.655 174.600 0.024 0.000 1.327 190 S CA 0.059 58.292 58.200 0.056 0.000 1.055 190 S CB 0.220 63.467 63.200 0.078 0.000 0.868 190 S HN 0.729 nan 8.310 nan 0.000 0.506 191 D N 1.357 121.752 120.400 -0.009 0.000 2.401 191 D HA 0.057 4.718 4.640 0.035 0.000 0.254 191 D C 1.041 177.348 176.300 0.012 0.000 1.192 191 D CA 0.043 54.046 54.000 0.006 0.000 0.885 191 D CB 0.675 41.478 40.800 0.006 0.000 1.147 191 D HN 0.507 nan 8.370 nan 0.000 0.478 192 E N 3.678 123.888 120.200 0.016 0.000 2.058 192 E HA -0.203 4.168 4.350 0.035 0.000 0.194 192 E C 1.817 178.421 176.600 0.007 0.000 0.997 192 E CA 1.822 58.229 56.400 0.012 0.000 0.801 192 E CB -0.340 29.367 29.700 0.012 0.000 0.746 192 E HN 0.583 nan 8.360 nan 0.000 0.450 193 A N -0.231 122.598 122.820 0.016 0.000 1.908 193 A HA -0.181 4.160 4.320 0.035 0.000 0.218 193 A C 2.440 180.039 177.584 0.026 0.000 1.181 193 A CA 2.031 54.081 52.037 0.022 0.000 0.627 193 A CB -0.733 18.288 19.000 0.035 0.000 0.818 193 A HN 0.294 nan 8.150 nan 0.000 0.445 194 S N -0.570 115.155 115.700 0.041 0.000 2.368 194 S HA -0.111 4.380 4.470 0.035 0.000 0.224 194 S C 1.873 176.422 174.600 -0.084 0.000 1.029 194 S CA 1.298 59.538 58.200 0.066 0.000 0.988 194 S CB -0.451 62.814 63.200 0.109 0.000 0.838 194 S HN 0.520 nan 8.310 nan 0.000 0.462 195 L N 3.072 124.266 121.223 -0.049 0.000 1.989 195 L HA -0.115 4.246 4.340 0.035 0.000 0.211 195 L C 1.717 178.535 176.870 -0.086 0.000 1.071 195 L CA 1.839 56.649 54.840 -0.050 0.000 0.749 195 L CB -1.073 40.985 42.059 -0.002 0.000 0.890 195 L HN 0.153 nan 8.230 nan 0.000 0.431 196 N N 0.174 118.833 118.700 -0.068 0.000 2.120 196 N HA -0.143 4.618 4.740 0.035 0.000 0.188 196 N C 1.813 177.252 175.510 -0.120 0.000 1.024 196 N CA 1.676 54.685 53.050 -0.069 0.000 0.852 196 N CB -0.488 37.979 38.487 -0.033 0.000 1.003 196 N HN 0.559 nan 8.380 nan 0.000 0.424 197 A N 1.043 123.766 122.820 -0.162 0.000 1.902 197 A HA 0.047 4.388 4.320 0.035 0.000 0.217 197 A C 2.389 179.620 177.584 -0.588 0.000 1.181 197 A CA 1.844 53.748 52.037 -0.222 0.000 0.623 197 A CB -0.765 18.223 19.000 -0.019 0.000 0.818 197 A HN 0.318 nan 8.150 nan 0.000 0.443 198 A N -0.528 121.699 122.820 -0.989 0.000 1.902 198 A HA -0.017 4.323 4.320 0.035 0.000 0.217 198 A C 2.238 179.678 177.584 -0.240 0.000 1.181 198 A CA 1.839 53.260 52.037 -1.028 0.000 0.623 198 A CB -0.943 17.589 19.000 -0.781 0.000 0.818 198 A HN 0.381 nan 8.150 nan 0.000 0.443 199 V N -0.216 119.637 119.914 -0.102 0.000 2.295 199 V HA -0.230 3.911 4.120 0.035 0.000 0.246 199 V C 2.589 178.660 176.094 -0.039 0.000 1.049 199 V CA 2.406 64.678 62.300 -0.047 0.000 1.024 199 V CB -0.714 31.051 31.823 -0.097 0.000 0.648 199 V HN 0.626 nan 8.190 nan 0.000 0.447 200 E N 0.052 120.218 120.200 -0.056 0.000 2.110 200 E HA -0.187 4.184 4.350 0.035 0.000 0.193 200 E C 2.243 178.861 176.600 0.030 0.000 0.988 200 E CA 1.071 57.465 56.400 -0.010 0.000 0.804 200 E CB -0.157 29.538 29.700 -0.008 0.000 0.745 200 E HN 0.514 nan 8.360 nan 0.000 0.458 201 E N -0.601 119.611 120.200 0.019 0.000 2.152 201 E HA -0.089 4.282 4.350 0.035 0.000 0.192 201 E C 2.031 178.715 176.600 0.140 0.000 0.983 201 E CA 1.218 57.679 56.400 0.102 0.000 0.818 201 E CB -0.261 29.539 29.700 0.167 0.000 0.758 201 E HN 0.288 nan 8.360 nan 0.000 0.467 202 T N 1.973 116.594 114.554 0.111 0.000 2.737 202 T HA -0.070 4.301 4.350 0.035 0.000 0.265 202 T C 2.150 176.962 174.700 0.187 0.000 1.038 202 T CA 0.744 62.944 62.100 0.167 0.000 1.144 202 T CB -0.201 68.760 68.868 0.155 0.000 0.866 202 T HN 0.098 nan 8.240 nan 0.000 0.434 203 L N 0.353 121.645 121.223 0.115 0.000 2.046 203 L HA -0.102 4.259 4.340 0.035 0.000 0.208 203 L C 2.650 179.583 176.870 0.105 0.000 1.077 203 L CA 1.426 56.323 54.840 0.096 0.000 0.747 203 L CB -0.479 41.613 42.059 0.055 0.000 0.896 203 L HN 0.210 nan 8.230 nan 0.000 0.432 204 K N -0.627 119.844 120.400 0.117 0.000 2.097 204 K HA -0.188 4.152 4.320 0.035 0.000 0.206 204 K C 2.000 178.686 176.600 0.143 0.000 1.049 204 K CA 1.351 57.705 56.287 0.112 0.000 0.933 204 K CB -0.179 32.389 32.500 0.115 0.000 0.717 204 K HN 0.076 nan 8.250 nan 0.000 0.442 205 F N 1.672 121.652 119.950 0.050 0.000 2.146 205 F HA -0.070 4.478 4.527 0.036 0.000 0.298 205 F C 1.661 177.488 175.800 0.045 0.000 1.096 205 F CA 1.104 59.134 58.000 0.051 0.000 1.275 205 F CB 0.039 39.077 39.000 0.064 0.000 1.008 205 F HN -0.058 nan 8.300 nan 0.000 0.480 206 I N -1.890 118.729 120.570 0.083 0.000 3.793 206 I HA 0.309 4.500 4.170 0.035 0.000 0.315 206 I C 1.919 178.017 176.117 -0.032 0.000 1.275 206 I CA 0.679 61.971 61.300 -0.014 0.000 1.214 206 I CB -0.907 37.157 38.000 0.107 0.000 1.018 206 I HN 0.063 nan 8.210 nan 0.000 0.439 207 A N 2.494 125.301 122.820 -0.021 0.000 1.892 207 A HA -0.196 4.145 4.320 0.035 0.000 0.218 207 A C 1.688 179.251 177.584 -0.036 0.000 1.188 207 A CA 1.832 53.861 52.037 -0.013 0.000 0.631 207 A CB -0.781 18.218 19.000 -0.001 0.000 0.822 207 A HN 0.688 nan 8.150 nan 0.000 0.447 208 N N -0.264 118.393 118.700 -0.071 0.000 2.546 208 N HA 0.198 4.958 4.740 0.035 0.000 0.286 208 N C -0.916 174.534 175.510 -0.101 0.000 1.259 208 N CA -0.062 52.946 53.050 -0.071 0.000 0.939 208 N CB 0.440 38.889 38.487 -0.063 0.000 1.243 208 N HN 0.330 nan 8.380 nan 0.000 0.511 209 R N 0.515 120.952 120.500 -0.105 0.000 2.487 209 R HA 0.088 4.449 4.340 0.035 0.000 0.288 209 R C -0.228 176.039 176.300 -0.055 0.000 1.394 209 R CA -0.398 55.636 56.100 -0.109 0.000 1.155 209 R CB 1.254 31.441 30.300 -0.188 0.000 1.156 209 R HN 0.039 nan 8.270 nan 0.000 0.553 210 D N 2.010 122.387 120.400 -0.038 0.000 2.149 210 D HA -0.075 4.586 4.640 0.035 0.000 0.201 210 D C -0.140 176.156 176.300 -0.006 0.000 0.972 210 D CA 1.187 55.178 54.000 -0.014 0.000 0.835 210 D CB 0.530 41.328 40.800 -0.005 0.000 0.966 210 D HN 0.167 nan 8.370 nan 0.000 0.476 211 K N 0.570 120.958 120.400 -0.021 0.000 2.150 211 K HA 0.239 4.580 4.320 0.035 0.000 0.261 211 K C -0.992 175.604 176.600 -0.006 0.000 1.127 211 K CA -0.272 56.004 56.287 -0.018 0.000 0.989 211 K CB 1.450 33.908 32.500 -0.069 0.000 1.475 211 K HN -0.057 nan 8.250 nan 0.000 0.391 212 V N 2.624 122.547 119.914 0.015 0.000 2.350 212 V HA 0.359 4.500 4.120 0.035 0.000 0.276 212 V C 0.136 176.249 176.094 0.031 0.000 1.028 212 V CA -0.855 61.468 62.300 0.040 0.000 0.860 212 V CB 1.190 33.047 31.823 0.057 0.000 0.990 212 V HN 0.689 nan 8.190 nan 0.000 0.453 213 A N 5.005 127.850 122.820 0.041 0.000 2.312 213 A HA 0.840 5.181 4.320 0.035 0.000 0.326 213 A C -0.560 177.051 177.584 0.046 0.000 1.172 213 A CA -0.536 51.514 52.037 0.022 0.000 0.821 213 A CB 1.412 20.422 19.000 0.017 0.000 1.166 213 A HN 0.628 nan 8.150 nan 0.000 0.493 214 V N 2.690 122.608 119.914 0.006 0.000 2.398 214 V HA 0.378 4.519 4.120 0.035 0.000 0.286 214 V C -0.652 175.434 176.094 -0.015 0.000 1.026 214 V CA -0.392 61.931 62.300 0.038 0.000 0.868 214 V CB 1.168 33.009 31.823 0.029 0.000 0.982 214 V HN 0.741 nan 8.190 nan 0.000 0.443 215 L N 6.810 128.052 121.223 0.033 0.000 2.294 215 L HA 0.559 4.920 4.340 0.035 0.000 0.283 215 L C -0.296 176.578 176.870 0.007 0.000 1.015 215 L CA 0.064 54.913 54.840 0.016 0.000 0.831 215 L CB 1.551 43.657 42.059 0.078 0.000 1.217 215 L HN 0.450 nan 8.230 nan 0.000 0.420 216 V N 5.447 125.344 119.914 -0.029 0.000 2.432 216 V HA 0.602 4.743 4.120 0.035 0.000 0.271 216 V C 0.988 177.069 176.094 -0.021 0.000 1.046 216 V CA 0.026 62.330 62.300 0.008 0.000 0.945 216 V CB 0.652 32.497 31.823 0.037 0.000 0.992 216 V HN 0.886 nan 8.190 nan 0.000 0.471 217 G N 2.721 111.514 108.800 -0.011 0.000 2.521 217 G HA2 0.432 4.412 3.960 0.035 0.000 0.323 217 G HA3 0.432 4.412 3.960 0.035 0.000 0.323 217 G C 0.832 175.739 174.900 0.011 0.000 1.211 217 G CA 0.161 45.211 45.100 -0.084 0.000 0.979 217 G HN 0.793 nan 8.290 nan 0.000 0.490 218 S N -1.314 114.343 115.700 -0.073 0.000 2.603 218 S HA 0.052 4.542 4.470 0.035 0.000 0.220 218 S C 1.293 176.016 174.600 0.206 0.000 0.967 218 S CA 0.373 58.583 58.200 0.016 0.000 0.920 218 S CB 0.067 63.173 63.200 -0.157 0.000 0.773 218 S HN 0.503 nan 8.310 nan 0.000 0.529 219 K N 0.207 120.664 120.400 0.095 0.000 2.372 219 K HA 0.353 4.694 4.320 0.035 0.000 0.200 219 K C 1.157 177.778 176.600 0.035 0.000 1.022 219 K CA -0.181 56.139 56.287 0.055 0.000 1.125 219 K CB 0.057 32.550 32.500 -0.011 0.000 0.855 219 K HN 0.180 nan 8.250 nan 0.000 0.524 220 L N 1.448 122.725 121.223 0.090 0.000 2.083 220 L HA -0.124 4.237 4.340 0.035 0.000 0.209 220 L C 2.298 179.076 176.870 -0.154 0.000 1.083 220 L CA 1.721 56.566 54.840 0.009 0.000 0.752 220 L CB -0.196 41.927 42.059 0.107 0.000 0.899 220 L HN 0.098 nan 8.230 nan 0.000 0.433 221 R N -0.791 119.481 120.500 -0.379 0.000 2.075 221 R HA -0.100 4.261 4.340 0.035 0.000 0.232 221 R C 2.171 178.351 176.300 -0.200 0.000 1.126 221 R CA 1.184 57.028 56.100 -0.427 0.000 0.963 221 R CB -0.343 29.525 30.300 -0.720 0.000 0.858 221 R HN 0.429 nan 8.270 nan 0.000 0.435 222 A N 0.709 123.454 122.820 -0.125 0.000 1.978 222 A HA -0.090 4.250 4.320 0.035 0.000 0.220 222 A C 2.196 179.745 177.584 -0.058 0.000 1.170 222 A CA 1.660 53.654 52.037 -0.071 0.000 0.636 222 A CB -0.601 18.370 19.000 -0.048 0.000 0.810 222 A HN 0.523 nan 8.150 nan 0.000 0.448 223 A N -1.548 121.240 122.820 -0.052 0.000 2.238 223 A HA 0.402 4.743 4.320 0.035 0.000 0.208 223 A C 1.772 179.330 177.584 -0.044 0.000 1.177 223 A CA 1.133 53.154 52.037 -0.027 0.000 0.804 223 A CB -1.077 17.921 19.000 -0.004 0.000 0.823 223 A HN 1.890 nan 8.150 nan 0.000 0.482 224 G N -1.734 107.021 108.800 -0.075 0.000 2.283 224 G HA2 -0.022 3.959 3.960 0.035 0.000 0.280 224 G HA3 -0.022 3.959 3.960 0.035 0.000 0.280 224 G C 0.628 175.488 174.900 -0.066 0.000 1.029 224 G CA 0.451 45.502 45.100 -0.083 0.000 0.840 224 G HN 1.571 nan 8.290 nan 0.000 0.505 225 A N -1.126 121.660 122.820 -0.056 0.000 2.564 225 A HA 0.602 4.943 4.320 0.035 0.000 0.279 225 A C 1.447 179.028 177.584 -0.004 0.000 1.232 225 A CA 1.018 53.045 52.037 -0.016 0.000 0.950 225 A CB 0.182 19.192 19.000 0.015 0.000 1.138 225 A HN 0.493 nan 8.150 nan 0.000 0.526 226 E N 0.248 120.420 120.200 -0.047 0.000 2.051 226 E HA -0.229 4.142 4.350 0.035 0.000 0.192 226 E C 1.778 178.366 176.600 -0.019 0.000 0.991 226 E CA 1.437 57.817 56.400 -0.034 0.000 0.799 226 E CB -0.011 29.623 29.700 -0.110 0.000 0.748 226 E HN 0.792 nan 8.360 nan 0.000 0.449 227 E N 0.504 120.679 120.200 -0.042 0.000 2.077 227 E HA -0.187 4.184 4.350 0.035 0.000 0.193 227 E C 2.001 178.602 176.600 0.001 0.000 0.989 227 E CA 0.957 57.333 56.400 -0.040 0.000 0.800 227 E CB -0.052 29.619 29.700 -0.048 0.000 0.746 227 E HN 0.218 nan 8.360 nan 0.000 0.452 228 A N 0.962 123.794 122.820 0.019 0.000 2.015 228 A HA -0.019 4.322 4.320 0.035 0.000 0.219 228 A C 2.313 179.970 177.584 0.123 0.000 1.163 228 A CA 1.455 53.522 52.037 0.050 0.000 0.646 228 A CB -0.524 18.494 19.000 0.031 0.000 0.806 228 A HN 0.403 nan 8.150 nan 0.000 0.448 229 A N -0.426 122.486 122.820 0.153 0.000 1.930 229 A HA 0.022 4.363 4.320 0.035 0.000 0.217 229 A C 2.183 179.980 177.584 0.355 0.000 1.175 229 A CA 1.710 53.920 52.037 0.289 0.000 0.627 229 A CB -0.788 18.401 19.000 0.316 0.000 0.815 229 A HN 0.367 nan 8.150 nan 0.000 0.443 230 V N 0.362 120.387 119.914 0.185 0.000 2.358 230 V HA -0.255 3.886 4.120 0.035 0.000 0.246 230 V C 2.427 178.578 176.094 0.095 0.000 1.047 230 V CA 2.199 64.547 62.300 0.079 0.000 1.035 230 V CB -0.676 31.063 31.823 -0.140 0.000 0.658 230 V HN 0.504 nan 8.190 nan 0.000 0.452 231 K N -0.527 119.922 120.400 0.081 0.000 2.057 231 K HA -0.198 4.143 4.320 0.035 0.000 0.207 231 K C 2.152 178.809 176.600 0.095 0.000 1.049 231 K CA 1.851 58.179 56.287 0.068 0.000 0.931 231 K CB -0.423 32.109 32.500 0.055 0.000 0.714 231 K HN 0.476 nan 8.250 nan 0.000 0.440 232 F N 1.811 121.765 119.950 0.007 0.000 2.134 232 F HA -0.153 4.395 4.527 0.035 0.000 0.299 232 F C 2.145 177.929 175.800 -0.026 0.000 1.097 232 F CA 1.382 59.370 58.000 -0.020 0.000 1.264 232 F CB -0.454 38.532 39.000 -0.023 0.000 1.001 232 F HN -0.050 nan 8.300 nan 0.000 0.479 233 A N -0.190 122.473 122.820 -0.262 0.000 1.968 233 A HA -0.105 4.235 4.320 0.035 0.000 0.217 233 A C 1.911 179.189 177.584 -0.510 0.000 1.169 233 A CA 1.599 53.364 52.037 -0.453 0.000 0.638 233 A CB -0.889 18.085 19.000 -0.043 0.000 0.812 233 A HN 0.420 nan 8.150 nan 0.000 0.446 234 D N 0.324 120.595 120.400 -0.214 0.000 2.144 234 D HA -0.049 4.612 4.640 0.035 0.000 0.199 234 D C 2.187 178.397 176.300 -0.149 0.000 0.984 234 D CA 1.507 55.449 54.000 -0.098 0.000 0.834 234 D CB -0.333 40.500 40.800 0.055 0.000 0.955 234 D HN 0.419 nan 8.370 nan 0.000 0.465 235 A N 0.364 123.082 122.820 -0.170 0.000 1.929 235 A HA -0.082 4.259 4.320 0.035 0.000 0.216 235 A C 2.139 179.597 177.584 -0.209 0.000 1.176 235 A CA 0.808 52.763 52.037 -0.136 0.000 0.628 235 A CB -0.572 18.385 19.000 -0.072 0.000 0.816 235 A HN 0.241 nan 8.150 nan 0.000 0.444 236 L N -0.782 120.196 121.223 -0.409 0.000 2.072 236 L HA 0.193 4.554 4.340 0.035 0.000 0.205 236 L C 1.721 178.424 176.870 -0.279 0.000 1.079 236 L CA 2.053 56.653 54.840 -0.399 0.000 0.752 236 L CB -0.513 41.119 42.059 -0.712 0.000 0.906 236 L HN 0.734 nan 8.230 nan 0.000 0.436 237 G N -1.398 107.170 108.800 -0.386 0.000 2.153 237 G HA2 -0.237 3.744 3.960 0.035 0.000 0.252 237 G HA3 -0.237 3.744 3.960 0.035 0.000 0.252 237 G C 0.643 175.484 174.900 -0.098 0.000 0.994 237 G CA 0.287 45.261 45.100 -0.209 0.000 0.698 237 G HN 0.865 nan 8.290 nan 0.000 0.521 238 G N -0.651 108.024 108.800 -0.208 0.000 2.535 238 G HA2 0.782 4.763 3.960 0.035 0.000 0.303 238 G HA3 0.782 4.763 3.960 0.035 0.000 0.303 238 G C 0.447 175.319 174.900 -0.045 0.000 1.237 238 G CA 0.234 45.281 45.100 -0.089 0.000 0.986 238 G HN 1.506 nan 8.290 nan 0.000 0.494 239 A N -1.003 121.802 122.820 -0.024 0.000 2.401 239 A HA 0.549 4.890 4.320 0.035 0.000 0.259 239 A C -0.284 177.223 177.584 -0.128 0.000 1.103 239 A CA -0.203 51.794 52.037 -0.066 0.000 0.789 239 A CB 0.659 19.615 19.000 -0.074 0.000 1.035 239 A HN 0.822 nan 8.150 nan 0.000 0.491 240 V N 1.777 121.580 119.914 -0.185 0.000 2.444 240 V HA 0.674 4.815 4.120 0.035 0.000 0.294 240 V C 0.359 176.269 176.094 -0.307 0.000 1.022 240 V CA -0.133 61.999 62.300 -0.280 0.000 0.850 240 V CB 1.184 32.691 31.823 -0.526 0.000 0.992 240 V HN 1.225 nan 8.190 nan 0.000 0.426 241 A N 3.213 125.884 122.820 -0.248 0.000 2.374 241 A HA 0.919 5.260 4.320 0.035 0.000 0.317 241 A C 0.069 177.592 177.584 -0.102 0.000 1.094 241 A CA -0.555 51.340 52.037 -0.236 0.000 0.765 241 A CB 1.659 20.537 19.000 -0.203 0.000 1.268 241 A HN 0.879 nan 8.150 nan 0.000 0.438 242 T N 0.256 114.797 114.554 -0.021 0.000 2.829 242 T HA 0.622 4.993 4.350 0.035 0.000 0.282 242 T C 0.317 174.936 174.700 -0.136 0.000 0.990 242 T CA -0.547 61.531 62.100 -0.037 0.000 1.028 242 T CB 0.526 69.408 68.868 0.023 0.000 0.951 242 T HN 0.546 nan 8.240 nan 0.000 0.460 243 M N 2.090 121.581 119.600 -0.181 0.000 2.232 243 M HA 0.325 4.826 4.480 0.035 0.000 0.321 243 M C 1.946 177.962 176.300 -0.474 0.000 1.101 243 M CA -0.501 54.622 55.300 -0.295 0.000 1.181 243 M CB 0.332 32.761 32.600 -0.285 0.000 1.432 243 M HN 0.949 nan 8.290 nan 0.000 0.457 244 A N 1.816 124.149 122.820 -0.811 0.000 1.884 244 A HA -0.184 4.157 4.320 0.035 0.000 0.219 244 A C 2.087 179.162 177.584 -0.848 0.000 1.197 244 A CA 2.466 53.833 52.037 -1.115 0.000 0.637 244 A CB -1.175 16.352 19.000 -2.455 0.000 0.827 244 A HN 0.960 nan 8.150 nan 0.000 0.450 245 A N -1.197 121.139 122.820 -0.807 0.000 2.209 245 A HA 0.428 4.768 4.320 0.035 0.000 0.212 245 A C 1.869 179.089 177.584 -0.606 0.000 1.158 245 A CA 1.308 52.966 52.037 -0.632 0.000 0.742 245 A CB -0.554 18.116 19.000 -0.549 0.000 0.790 245 A HN 1.128 nan 8.150 nan 0.000 0.472 246 A N -0.626 121.821 122.820 -0.623 0.000 2.379 246 A HA 0.350 4.691 4.320 0.035 0.000 0.236 246 A C 0.843 178.001 177.584 -0.710 0.000 1.272 246 A CA -0.163 51.357 52.037 -0.861 0.000 0.886 246 A CB -0.344 18.433 19.000 -0.372 0.000 0.962 246 A HN 0.265 nan 8.150 nan 0.000 0.504 247 K N 1.333 121.448 120.400 -0.474 0.000 2.466 247 K HA 0.155 4.496 4.320 0.035 0.000 0.278 247 K C 1.011 177.469 176.600 -0.237 0.000 1.048 247 K CA 1.266 57.398 56.287 -0.257 0.000 1.088 247 K CB -0.160 32.264 32.500 -0.127 0.000 0.884 247 K HN 1.058 nan 8.250 nan 0.000 0.478 248 S N 2.751 118.398 115.700 -0.088 0.000 2.765 248 S HA -0.152 4.339 4.470 0.035 0.000 0.266 248 S C 0.730 175.472 174.600 0.237 0.000 1.302 248 S CA 0.788 59.001 58.200 0.022 0.000 1.274 248 S CB -2.208 60.996 63.200 0.007 0.000 1.559 248 S HN 0.505 nan 8.310 nan 0.000 0.658 249 F N 1.017 120.943 119.950 -0.041 0.000 2.748 249 F HA 0.581 5.129 4.527 0.034 0.000 0.299 249 F C 0.810 176.644 175.800 0.056 0.000 1.154 249 F CA -0.339 57.658 58.000 -0.004 0.000 1.446 249 F CB -0.301 38.702 39.000 0.005 0.000 1.112 249 F HN 0.512 nan 8.300 nan 0.000 0.584 250 F N 0.478 120.444 119.950 0.026 0.000 2.581 250 F HA 0.519 5.067 4.527 0.034 0.000 0.311 250 F C -2.694 172.965 175.800 -0.234 0.000 1.113 250 F CA -2.934 55.016 58.000 -0.083 0.000 0.935 250 F CB 1.551 40.508 39.000 -0.070 0.000 1.232 250 F HN -0.333 nan 8.300 nan 0.000 0.445 251 P HA 0.147 nan 4.420 nan 0.000 0.266 251 P C -0.305 176.797 177.300 -0.330 0.000 1.215 251 P CA 0.290 63.136 63.100 -0.424 0.000 0.763 251 P CB 0.588 32.009 31.700 -0.464 0.000 0.806 252 E N 1.880 121.899 120.200 -0.301 0.000 2.435 252 E HA -0.099 4.272 4.350 0.035 0.000 0.195 252 E C 0.736 177.360 176.600 0.040 0.000 1.029 252 E CA 0.615 56.845 56.400 -0.283 0.000 0.865 252 E CB 0.134 29.729 29.700 -0.175 0.000 0.833 252 E HN 0.629 nan 8.360 nan 0.000 0.510 253 E N 1.005 121.202 120.200 -0.005 0.000 2.478 253 E HA -0.010 4.361 4.350 0.035 0.000 0.194 253 E C 0.615 177.242 176.600 0.045 0.000 1.045 253 E CA -0.258 56.163 56.400 0.035 0.000 0.868 253 E CB 0.135 29.835 29.700 -0.000 0.000 0.885 253 E HN 0.087 nan 8.360 nan 0.000 0.505 254 N N 2.262 120.993 118.700 0.051 0.000 2.454 254 N HA -0.035 4.726 4.740 0.035 0.000 0.260 254 N C -1.547 174.033 175.510 0.117 0.000 1.218 254 N CA -0.938 52.166 53.050 0.089 0.000 0.904 254 N CB 1.075 39.654 38.487 0.152 0.000 1.065 254 N HN -0.089 nan 8.380 nan 0.000 0.462 255 P HA -0.093 nan 4.420 nan 0.000 0.226 255 P C 0.396 177.606 177.300 -0.149 0.000 1.153 255 P CA 1.267 64.286 63.100 -0.135 0.000 0.777 255 P CB 0.079 31.616 31.700 -0.272 0.000 0.794 256 H N -2.546 116.614 119.070 0.149 0.000 2.548 256 H HA 0.034 4.611 4.556 0.035 0.000 0.265 256 H C 0.362 175.736 175.328 0.076 0.000 0.969 256 H CA -0.097 56.010 56.048 0.098 0.000 1.155 256 H CB -0.479 29.337 29.762 0.089 0.000 1.394 256 H HN 0.179 nan 8.280 nan 0.000 0.570 257 Y N 2.597 122.974 120.300 0.129 0.000 2.359 257 Y HA 0.115 4.686 4.550 0.034 0.000 0.334 257 Y C 1.363 177.198 175.900 -0.109 0.000 1.058 257 Y CA -0.765 57.348 58.100 0.022 0.000 1.244 257 Y CB 0.337 38.908 38.460 0.186 0.000 1.187 257 Y HN 0.077 nan 8.280 nan 0.000 0.510 258 I N 2.704 122.772 120.570 -0.838 0.000 4.018 258 I HA 0.642 4.833 4.170 0.035 0.000 0.337 258 I C 0.779 176.384 176.117 -0.853 0.000 1.327 258 I CA 0.429 61.171 61.300 -0.930 0.000 1.100 258 I CB -0.037 37.146 38.000 -1.361 0.000 1.025 258 I HN 0.787 nan 8.210 nan 0.000 0.396 259 G N 1.217 109.129 108.800 -1.480 0.000 2.396 259 G HA2 -0.125 3.856 3.960 0.035 0.000 0.254 259 G HA3 -0.125 3.856 3.960 0.035 0.000 0.254 259 G C -0.544 173.846 174.900 -0.850 0.000 1.248 259 G CA -0.362 44.033 45.100 -1.175 0.000 1.033 259 G HN 0.139 nan 8.290 nan 0.000 0.502 260 T N 0.789 114.773 114.554 -0.950 0.000 2.832 260 T HA 0.530 4.900 4.350 0.035 0.000 0.296 260 T C 0.494 175.142 174.700 -0.087 0.000 0.968 260 T CA 0.871 62.741 62.100 -0.383 0.000 1.107 260 T CB 1.315 70.048 68.868 -0.225 0.000 0.916 260 T HN 1.124 nan 8.240 nan 0.000 0.517 261 S N 3.295 118.971 115.700 -0.040 0.000 2.420 261 S HA 0.460 4.951 4.470 0.035 0.000 0.313 261 S C -1.159 173.556 174.600 0.191 0.000 1.079 261 S CA -0.650 57.596 58.200 0.077 0.000 1.104 261 S CB 0.095 63.316 63.200 0.035 0.000 0.969 261 S HN 0.770 nan 8.310 nan 0.000 0.471 262 W N 5.442 126.777 121.300 0.057 0.000 0.969 262 W HA 0.386 5.066 4.660 0.034 0.000 0.317 262 W C 0.535 177.132 176.519 0.129 0.000 0.875 262 W CA -0.327 57.065 57.345 0.078 0.000 1.411 262 W CB -0.057 29.431 29.460 0.047 0.000 1.457 262 W HN 1.122 nan 8.180 nan 0.000 0.491 263 G N 2.375 111.374 108.800 0.332 0.000 2.611 263 G HA2 -0.422 3.559 3.960 0.035 0.000 0.301 263 G HA3 -0.422 3.559 3.960 0.035 0.000 0.301 263 G C 1.057 176.045 174.900 0.148 0.000 1.233 263 G CA 1.104 46.327 45.100 0.206 0.000 0.993 263 G HN 0.578 nan 8.290 nan 0.000 0.553 264 E N 0.379 120.632 120.200 0.088 0.000 2.511 264 E HA 0.163 4.534 4.350 0.035 0.000 0.196 264 E C 1.726 178.356 176.600 0.050 0.000 1.066 264 E CA 1.312 57.748 56.400 0.061 0.000 0.871 264 E CB -0.045 29.672 29.700 0.029 0.000 0.863 264 E HN 1.312 nan 8.360 nan 0.000 0.520 265 V N -1.544 118.398 119.914 0.047 0.000 3.006 265 V HA 0.310 4.451 4.120 0.035 0.000 0.357 265 V C 0.157 176.376 176.094 0.209 0.000 1.377 265 V CA -0.801 61.533 62.300 0.056 0.000 1.198 265 V CB 0.135 31.906 31.823 -0.087 0.000 1.216 265 V HN 0.027 nan 8.190 nan 0.000 0.520 266 S N 0.446 116.290 115.700 0.240 0.000 2.600 266 S HA 0.521 5.011 4.470 0.035 0.000 0.265 266 S C -0.196 174.618 174.600 0.358 0.000 1.325 266 S CA -0.121 58.266 58.200 0.311 0.000 1.002 266 S CB 0.352 63.697 63.200 0.240 0.000 0.921 266 S HN 0.473 nan 8.310 nan 0.000 0.554 267 Y N 1.783 122.157 120.300 0.124 0.000 2.550 267 Y HA 0.174 4.745 4.550 0.035 0.000 0.343 267 Y C -1.936 174.041 175.900 0.128 0.000 1.245 267 Y CA -1.876 56.290 58.100 0.110 0.000 1.462 267 Y CB -0.773 37.733 38.460 0.077 0.000 1.340 267 Y HN 0.398 nan 8.280 nan 0.000 0.604 268 P HA 0.049 nan 4.420 nan 0.000 0.260 268 P C 0.700 178.137 177.300 0.228 0.000 1.172 268 P CA 1.952 65.139 63.100 0.146 0.000 0.760 268 P CB 0.252 31.990 31.700 0.063 0.000 0.773 269 G N 1.668 110.573 108.800 0.175 0.000 2.267 269 G HA2 -0.330 3.651 3.960 0.035 0.000 0.257 269 G HA3 -0.330 3.651 3.960 0.035 0.000 0.257 269 G C 1.042 176.171 174.900 0.381 0.000 0.998 269 G CA 0.308 45.530 45.100 0.203 0.000 0.620 269 G HN 0.406 nan 8.290 nan 0.000 0.529 270 V N 0.863 120.992 119.914 0.357 0.000 2.307 270 V HA -0.070 4.071 4.120 0.035 0.000 0.245 270 V C 2.448 178.660 176.094 0.198 0.000 1.045 270 V CA 2.810 65.258 62.300 0.245 0.000 1.024 270 V CB -0.296 31.608 31.823 0.134 0.000 0.651 270 V HN 0.625 nan 8.190 nan 0.000 0.449 271 E N 0.382 120.694 120.200 0.187 0.000 2.058 271 E HA -0.313 4.058 4.350 0.035 0.000 0.194 271 E C 2.301 178.998 176.600 0.161 0.000 0.997 271 E CA 1.830 58.324 56.400 0.158 0.000 0.801 271 E CB -0.100 29.686 29.700 0.142 0.000 0.746 271 E HN 0.527 nan 8.360 nan 0.000 0.450 272 K N -0.606 119.913 120.400 0.198 0.000 2.097 272 K HA -0.092 4.249 4.320 0.035 0.000 0.205 272 K C 2.046 178.829 176.600 0.305 0.000 1.050 272 K CA 1.646 58.076 56.287 0.238 0.000 0.938 272 K CB 0.043 32.702 32.500 0.264 0.000 0.718 272 K HN 0.103 nan 8.250 nan 0.000 0.442 273 T N 1.269 116.046 114.554 0.372 0.000 2.777 273 T HA -0.109 4.261 4.350 0.035 0.000 0.266 273 T C 1.728 176.496 174.700 0.113 0.000 1.040 273 T CA 1.107 63.420 62.100 0.354 0.000 1.141 273 T CB -0.023 69.106 68.868 0.435 0.000 0.868 273 T HN 0.144 nan 8.240 nan 0.000 0.444 274 M N 1.177 120.841 119.600 0.106 0.000 2.159 274 M HA -0.004 4.496 4.480 0.035 0.000 0.263 274 M C 2.206 178.525 176.300 0.031 0.000 1.063 274 M CA 1.376 56.712 55.300 0.059 0.000 1.110 274 M CB -0.966 31.679 32.600 0.074 0.000 1.374 274 M HN 0.204 nan 8.290 nan 0.000 0.411 275 K N 0.179 120.603 120.400 0.040 0.000 2.155 275 K HA -0.133 4.208 4.320 0.035 0.000 0.203 275 K C 1.524 178.093 176.600 -0.051 0.000 1.052 275 K CA 0.954 57.250 56.287 0.015 0.000 0.948 275 K CB 0.274 32.801 32.500 0.044 0.000 0.728 275 K HN 0.167 nan 8.250 nan 0.000 0.448 276 E N 0.399 120.513 120.200 -0.143 0.000 2.385 276 E HA 0.060 4.431 4.350 0.035 0.000 0.194 276 E C 0.170 176.607 176.600 -0.270 0.000 1.013 276 E CA 0.165 56.375 56.400 -0.316 0.000 0.866 276 E CB 0.207 29.407 29.700 -0.835 0.000 0.832 276 E HN 0.310 nan 8.360 nan 0.000 0.500 277 A N 1.882 124.603 122.820 -0.165 0.000 2.531 277 A HA -0.046 4.295 4.320 0.035 0.000 0.236 277 A C 0.715 178.261 177.584 -0.063 0.000 1.062 277 A CA 0.125 52.106 52.037 -0.094 0.000 0.760 277 A CB 0.267 19.253 19.000 -0.024 0.000 0.995 277 A HN -0.076 nan 8.150 nan 0.000 0.501 278 D N 0.654 121.021 120.400 -0.056 0.000 2.249 278 D HA 0.248 4.909 4.640 0.035 0.000 0.205 278 D C 0.631 176.926 176.300 -0.008 0.000 0.962 278 D CA 1.751 55.720 54.000 -0.052 0.000 0.860 278 D CB 0.131 40.884 40.800 -0.078 0.000 0.955 278 D HN 0.710 nan 8.370 nan 0.000 0.505 279 A N 0.248 123.094 122.820 0.044 0.000 2.455 279 A HA 0.554 4.895 4.320 0.035 0.000 0.300 279 A C -1.157 176.515 177.584 0.147 0.000 1.040 279 A CA -0.557 51.578 52.037 0.164 0.000 0.697 279 A CB 2.017 21.145 19.000 0.212 0.000 1.265 279 A HN -0.103 nan 8.150 nan 0.000 0.407 280 V N 3.328 123.345 119.914 0.172 0.000 2.407 280 V HA 0.367 4.508 4.120 0.035 0.000 0.291 280 V C -0.443 175.742 176.094 0.151 0.000 1.018 280 V CA -0.149 62.231 62.300 0.134 0.000 0.842 280 V CB 1.362 33.249 31.823 0.106 0.000 0.996 280 V HN 0.728 nan 8.190 nan 0.000 0.426 281 I N 4.711 125.377 120.570 0.159 0.000 2.287 281 I HA 0.503 4.694 4.170 0.035 0.000 0.290 281 I C 0.706 176.907 176.117 0.139 0.000 1.069 281 I CA -0.198 61.200 61.300 0.163 0.000 1.237 281 I CB 1.176 39.315 38.000 0.232 0.000 1.418 281 I HN 0.664 nan 8.210 nan 0.000 0.481 282 A N 8.297 131.192 122.820 0.125 0.000 2.269 282 A HA 0.623 4.963 4.320 0.035 0.000 0.302 282 A C -0.205 177.420 177.584 0.068 0.000 1.266 282 A CA -0.431 51.677 52.037 0.119 0.000 0.894 282 A CB 0.180 19.307 19.000 0.213 0.000 1.147 282 A HN 0.736 nan 8.150 nan 0.000 0.537 283 L N 2.764 124.019 121.223 0.054 0.000 2.270 283 L HA 0.491 4.852 4.340 0.035 0.000 0.286 283 L C 1.025 177.901 176.870 0.009 0.000 1.059 283 L CA -0.003 54.864 54.840 0.044 0.000 0.839 283 L CB 0.758 42.866 42.059 0.082 0.000 1.221 283 L HN 1.074 nan 8.230 nan 0.000 0.431 284 A N 3.484 126.294 122.820 -0.016 0.000 2.667 284 A HA -0.118 4.223 4.320 0.035 0.000 0.298 284 A C -2.418 175.104 177.584 -0.103 0.000 1.483 284 A CA -0.452 51.560 52.037 -0.040 0.000 0.738 284 A CB -1.857 17.140 19.000 -0.006 0.000 1.067 284 A HN 0.470 nan 8.150 nan 0.000 0.451 285 P HA 0.518 nan 4.420 nan 0.000 0.279 285 P C -0.316 176.700 177.300 -0.473 0.000 1.252 285 P CA -0.334 62.493 63.100 -0.455 0.000 0.811 285 P CB 1.386 32.582 31.700 -0.840 0.000 1.035 286 V N 3.029 122.642 119.914 -0.501 0.000 2.376 286 V HA 0.301 4.442 4.120 0.035 0.000 0.287 286 V C -0.619 175.258 176.094 -0.363 0.000 1.015 286 V CA -0.284 61.819 62.300 -0.329 0.000 0.834 286 V CB 0.265 31.991 31.823 -0.163 0.000 1.001 286 V HN 0.312 nan 8.190 nan 0.000 0.428 287 F N 5.712 125.698 119.950 0.061 0.000 2.334 287 F HA 0.474 5.022 4.527 0.034 0.000 0.365 287 F C 0.663 176.552 175.800 0.147 0.000 1.124 287 F CA -0.798 57.263 58.000 0.100 0.000 1.166 287 F CB 0.383 39.471 39.000 0.146 0.000 1.355 287 F HN 0.666 nan 8.300 nan 0.000 0.532 288 N N 0.377 119.184 118.700 0.180 0.000 2.906 288 N HA 0.205 4.966 4.740 0.035 0.000 0.327 288 N C 0.620 175.899 175.510 -0.385 0.000 1.344 288 N CA -0.759 52.322 53.050 0.052 0.000 0.823 288 N CB 0.251 38.760 38.487 0.036 0.000 1.351 288 N HN 0.269 nan 8.380 nan 0.000 0.604 289 D N -1.220 118.819 120.400 -0.601 0.000 2.218 289 D HA -0.206 4.455 4.640 0.035 0.000 0.204 289 D C 1.018 177.197 176.300 -0.202 0.000 0.976 289 D CA 1.437 54.859 54.000 -0.964 0.000 0.853 289 D CB -0.401 40.077 40.800 -0.537 0.000 0.939 289 D HN 0.438 nan 8.370 nan 0.000 0.481 290 Y N 1.709 121.957 120.300 -0.086 0.000 2.206 290 Y HA -0.040 4.533 4.550 0.037 0.000 0.292 290 Y C 2.945 179.136 175.900 0.485 0.000 1.123 290 Y CA 0.806 59.097 58.100 0.318 0.000 1.142 290 Y CB -0.748 37.963 38.460 0.419 0.000 1.006 290 Y HN 0.132 nan 8.280 nan 0.000 0.518 291 S N -1.323 114.588 115.700 0.353 0.000 2.489 291 S HA -0.075 4.416 4.470 0.035 0.000 0.228 291 S C 1.534 176.333 174.600 0.332 0.000 0.995 291 S CA 1.044 59.379 58.200 0.225 0.000 0.934 291 S CB -0.942 62.252 63.200 -0.009 0.000 0.771 291 S HN 0.472 nan 8.310 nan 0.000 0.522 292 T N -1.809 112.882 114.554 0.229 0.000 3.145 292 T HA 0.234 4.604 4.350 0.035 0.000 0.255 292 T C 0.330 175.120 174.700 0.149 0.000 1.039 292 T CA 0.268 62.485 62.100 0.194 0.000 0.928 292 T CB -0.804 68.142 68.868 0.131 0.000 1.029 292 T HN 0.278 nan 8.240 nan 0.000 0.554 293 T N 1.942 116.631 114.554 0.225 0.000 3.506 293 T HA -0.070 4.301 4.350 0.035 0.000 0.407 293 T C 1.218 175.839 174.700 -0.132 0.000 0.766 293 T CA 0.860 62.993 62.100 0.055 0.000 2.070 293 T CB -2.196 66.729 68.868 0.095 0.000 1.712 293 T HN 1.732 nan 8.240 nan 0.000 0.692 294 G N 0.680 109.316 108.800 -0.273 0.000 2.246 294 G HA2 -0.279 3.702 3.960 0.035 0.000 0.273 294 G HA3 -0.279 3.702 3.960 0.035 0.000 0.273 294 G C 0.470 175.312 174.900 -0.097 0.000 1.055 294 G CA 0.640 45.557 45.100 -0.304 0.000 0.851 294 G HN 1.349 nan 8.290 nan 0.000 0.500 295 W N -3.039 118.309 121.300 0.079 0.000 3.456 295 W HA -0.325 4.355 4.660 0.033 0.000 0.314 295 W C 1.863 178.408 176.519 0.043 0.000 1.192 295 W CA 1.334 58.717 57.345 0.062 0.000 0.654 295 W CB -2.279 27.206 29.460 0.042 0.000 2.251 295 W HN 1.016 nan 8.180 nan 0.000 1.360 296 T N -4.314 110.349 114.554 0.182 0.000 3.051 296 T HA 0.049 4.420 4.350 0.035 0.000 0.255 296 T C 0.515 175.288 174.700 0.122 0.000 1.085 296 T CA 1.096 63.273 62.100 0.128 0.000 1.109 296 T CB 0.270 69.181 68.868 0.072 0.000 0.921 296 T HN 0.069 nan 8.240 nan 0.000 0.488 297 D N 0.885 121.371 120.400 0.143 0.000 2.456 297 D HA 0.381 5.042 4.640 0.035 0.000 0.287 297 D C -0.922 175.453 176.300 0.125 0.000 1.186 297 D CA -0.699 53.383 54.000 0.137 0.000 0.916 297 D CB -0.317 40.587 40.800 0.174 0.000 1.029 297 D HN 0.424 nan 8.370 nan 0.000 0.498 298 I N 3.324 123.943 120.570 0.081 0.000 2.354 298 I HA 0.344 4.535 4.170 0.035 0.000 0.292 298 I C -1.609 174.456 176.117 -0.086 0.000 0.989 298 I CA -1.987 59.306 61.300 -0.012 0.000 1.188 298 I CB 1.550 39.568 38.000 0.031 0.000 1.342 298 I HN 0.179 nan 8.210 nan 0.000 0.457 299 P HA -0.023 nan 4.420 nan 0.000 0.266 299 P C -0.684 176.551 177.300 -0.107 0.000 1.195 299 P CA -0.155 62.855 63.100 -0.150 0.000 0.768 299 P CB 0.617 32.169 31.700 -0.247 0.000 0.838 300 D N 3.762 124.140 120.400 -0.037 0.000 2.382 300 D HA 0.029 4.690 4.640 0.035 0.000 0.259 300 D C -1.444 174.851 176.300 -0.009 0.000 1.224 300 D CA -1.874 52.118 54.000 -0.014 0.000 0.894 300 D CB 0.602 41.409 40.800 0.012 0.000 1.127 300 D HN 0.114 nan 8.370 nan 0.000 0.487 301 P HA -0.112 nan 4.420 nan 0.000 0.219 301 P C 0.597 177.909 177.300 0.021 0.000 1.146 301 P CA 1.294 64.383 63.100 -0.017 0.000 0.808 301 P CB 0.250 31.937 31.700 -0.022 0.000 0.779 302 K N -0.733 119.699 120.400 0.052 0.000 2.418 302 K HA 0.051 4.391 4.320 0.035 0.000 0.195 302 K C 1.551 178.285 176.600 0.224 0.000 1.035 302 K CA 0.729 57.082 56.287 0.111 0.000 1.003 302 K CB 0.048 32.597 32.500 0.082 0.000 0.793 302 K HN 0.127 nan 8.250 nan 0.000 0.494 303 K N 0.030 120.540 120.400 0.184 0.000 2.355 303 K HA 0.124 4.464 4.320 0.035 0.000 0.198 303 K C -0.322 176.437 176.600 0.265 0.000 1.039 303 K CA -0.261 56.189 56.287 0.270 0.000 1.075 303 K CB 0.471 33.054 32.500 0.137 0.000 0.870 303 K HN -0.054 nan 8.250 nan 0.000 0.540 304 L N 1.920 123.207 121.223 0.106 0.000 2.290 304 L HA 0.172 4.533 4.340 0.035 0.000 0.284 304 L C -0.719 176.096 176.870 -0.092 0.000 1.078 304 L CA -0.262 54.597 54.840 0.033 0.000 0.815 304 L CB 1.227 43.289 42.059 0.005 0.000 1.162 304 L HN -0.242 nan 8.230 nan 0.000 0.435 305 V N 6.750 126.640 119.914 -0.041 0.000 2.347 305 V HA 0.296 4.437 4.120 0.035 0.000 0.280 305 V C -0.291 175.793 176.094 -0.017 0.000 1.021 305 V CA -0.579 61.664 62.300 -0.095 0.000 0.847 305 V CB 1.284 33.096 31.823 -0.017 0.000 0.990 305 V HN 0.571 nan 8.190 nan 0.000 0.444 306 L N 5.844 127.040 121.223 -0.044 0.000 2.272 306 L HA 0.719 5.080 4.340 0.035 0.000 0.284 306 L C 0.504 177.330 176.870 -0.074 0.000 1.045 306 L CA -0.170 54.667 54.840 -0.005 0.000 0.842 306 L CB 0.836 42.907 42.059 0.021 0.000 1.224 306 L HN 0.682 nan 8.230 nan 0.000 0.430 307 A N 5.617 128.391 122.820 -0.076 0.000 2.582 307 A HA 0.529 4.870 4.320 0.035 0.000 0.336 307 A C 0.140 177.667 177.584 -0.095 0.000 1.445 307 A CA -0.663 51.273 52.037 -0.169 0.000 0.997 307 A CB -0.192 18.720 19.000 -0.147 0.000 1.148 307 A HN 0.686 nan 8.150 nan 0.000 0.514 308 E N 2.647 122.789 120.200 -0.095 0.000 2.376 308 E HA 0.128 4.499 4.350 0.035 0.000 0.254 308 E C -1.693 174.878 176.600 -0.047 0.000 1.213 308 E CA -1.704 54.662 56.400 -0.057 0.000 0.945 308 E CB 0.012 29.684 29.700 -0.048 0.000 1.057 308 E HN 0.257 nan 8.360 nan 0.000 0.479 309 P HA -0.112 nan 4.420 nan 0.000 0.216 309 P C 0.678 177.993 177.300 0.025 0.000 1.150 309 P CA 1.626 64.731 63.100 0.008 0.000 0.843 309 P CB 0.226 31.930 31.700 0.006 0.000 0.787 310 R N -1.631 118.857 120.500 -0.021 0.000 2.572 310 R HA 0.286 4.647 4.340 0.035 0.000 0.370 310 R C 0.030 176.264 176.300 -0.109 0.000 1.005 310 R CA 0.115 56.173 56.100 -0.071 0.000 1.146 310 R CB 0.672 30.937 30.300 -0.058 0.000 1.390 310 R HN 0.194 nan 8.270 nan 0.000 0.553 311 S N -1.287 114.355 115.700 -0.096 0.000 2.588 311 S HA 0.558 5.049 4.470 0.035 0.000 0.269 311 S C -0.936 173.581 174.600 -0.140 0.000 1.157 311 S CA -0.782 57.361 58.200 -0.094 0.000 0.824 311 S CB 2.359 65.523 63.200 -0.061 0.000 1.126 311 S HN -0.136 nan 8.310 nan 0.000 0.464 312 V N 1.349 121.190 119.914 -0.121 0.000 2.588 312 V HA 0.631 4.772 4.120 0.035 0.000 0.304 312 V C -0.859 175.228 176.094 -0.011 0.000 1.042 312 V CA -0.672 61.513 62.300 -0.191 0.000 0.877 312 V CB 1.795 33.338 31.823 -0.466 0.000 0.996 312 V HN 0.861 nan 8.190 nan 0.000 0.425 313 V N 5.179 125.060 119.914 -0.055 0.000 2.357 313 V HA 0.673 4.814 4.120 0.035 0.000 0.284 313 V C -0.374 175.682 176.094 -0.064 0.000 1.018 313 V CA -0.515 61.762 62.300 -0.037 0.000 0.841 313 V CB 1.633 33.420 31.823 -0.061 0.000 0.991 313 V HN 0.643 nan 8.190 nan 0.000 0.437 314 V N 5.071 124.976 119.914 -0.016 0.000 2.851 314 V HA 0.585 4.725 4.120 0.035 0.000 0.307 314 V C 0.201 176.231 176.094 -0.107 0.000 1.129 314 V CA -0.417 61.808 62.300 -0.124 0.000 0.932 314 V CB 1.885 33.681 31.823 -0.046 0.000 1.024 314 V HN 0.962 nan 8.190 nan 0.000 0.426 315 N N 4.294 122.797 118.700 -0.329 0.000 2.740 315 N HA -0.152 4.609 4.740 0.035 0.000 0.248 315 N C 0.879 176.380 175.510 -0.016 0.000 1.062 315 N CA 1.969 54.960 53.050 -0.098 0.000 0.704 315 N CB -1.158 37.393 38.487 0.107 0.000 0.968 315 N HN 2.318 nan 8.380 nan 0.000 0.547 316 G N -1.505 107.255 108.800 -0.067 0.000 2.148 316 G HA2 -0.282 3.698 3.960 0.035 0.000 0.254 316 G HA3 -0.282 3.698 3.960 0.035 0.000 0.254 316 G C 0.105 174.953 174.900 -0.087 0.000 0.981 316 G CA 0.547 45.616 45.100 -0.052 0.000 0.670 316 G HN 0.583 nan 8.290 nan 0.000 0.528 317 I N -0.532 119.969 120.570 -0.116 0.000 2.545 317 I HA 0.492 4.683 4.170 0.035 0.000 0.292 317 I C 0.304 176.181 176.117 -0.400 0.000 1.040 317 I CA -1.109 60.021 61.300 -0.283 0.000 1.068 317 I CB 2.105 39.894 38.000 -0.352 0.000 1.251 317 I HN 0.093 nan 8.210 nan 0.000 0.424 318 R N 5.183 125.399 120.500 -0.474 0.000 2.294 318 R HA 0.531 4.892 4.340 0.035 0.000 0.319 318 R C -1.760 174.211 176.300 -0.547 0.000 0.984 318 R CA -0.345 55.538 56.100 -0.361 0.000 0.861 318 R CB 0.744 30.923 30.300 -0.201 0.000 1.104 318 R HN 0.436 nan 8.270 nan 0.000 0.451 319 F N 6.957 126.850 119.950 -0.095 0.000 2.359 319 F HA 0.369 4.916 4.527 0.035 0.000 0.370 319 F C -1.805 173.931 175.800 -0.107 0.000 1.077 319 F CA -2.212 55.733 58.000 -0.092 0.000 1.136 319 F CB 1.325 40.266 39.000 -0.098 0.000 1.387 319 F HN 0.387 nan 8.300 nan 0.000 0.468 320 P HA 0.092 nan 4.420 nan 0.000 0.274 320 P C 0.075 177.358 177.300 -0.028 0.000 1.256 320 P CA -0.030 63.058 63.100 -0.021 0.000 0.795 320 P CB 1.075 32.753 31.700 -0.037 0.000 1.038 321 S N -2.790 112.856 115.700 -0.091 0.000 3.635 321 S HA -0.085 4.406 4.470 0.035 0.000 0.328 321 S C -0.017 174.480 174.600 -0.171 0.000 1.135 321 S CA 0.576 58.689 58.200 -0.146 0.000 0.942 321 S CB -2.041 61.114 63.200 -0.075 0.000 0.930 321 S HN 0.413 nan 8.310 nan 0.000 0.512 322 V N 1.932 121.741 119.914 -0.176 0.000 2.349 322 V HA 0.313 4.454 4.120 0.035 0.000 0.284 322 V C 0.234 176.240 176.094 -0.147 0.000 1.014 322 V CA -0.735 61.485 62.300 -0.134 0.000 0.826 322 V CB 1.043 32.813 31.823 -0.088 0.000 1.009 322 V HN 0.504 nan 8.190 nan 0.000 0.431 323 H N 3.380 122.452 119.070 0.003 0.000 2.886 323 H HA 0.097 4.674 4.556 0.034 0.000 0.329 323 H C 0.911 176.253 175.328 0.024 0.000 1.044 323 H CA -0.372 55.678 56.048 0.003 0.000 1.456 323 H CB 1.224 30.990 29.762 0.006 0.000 1.464 323 H HN 0.563 nan 8.280 nan 0.000 0.573 324 L N 3.803 125.110 121.223 0.139 0.000 2.043 324 L HA -0.214 4.147 4.340 0.035 0.000 0.212 324 L C 2.223 179.172 176.870 0.131 0.000 1.075 324 L CA 1.854 56.763 54.840 0.114 0.000 0.752 324 L CB -0.508 41.589 42.059 0.063 0.000 0.891 324 L HN 0.644 nan 8.230 nan 0.000 0.432 325 K N -0.896 119.561 120.400 0.095 0.000 2.057 325 K HA -0.196 4.145 4.320 0.035 0.000 0.207 325 K C 1.695 178.326 176.600 0.052 0.000 1.049 325 K CA 1.841 58.158 56.287 0.049 0.000 0.931 325 K CB -0.161 32.342 32.500 0.006 0.000 0.714 325 K HN 0.412 nan 8.250 nan 0.000 0.440 326 D N -0.384 120.069 120.400 0.088 0.000 2.149 326 D HA -0.169 4.492 4.640 0.035 0.000 0.201 326 D C 1.761 178.096 176.300 0.059 0.000 0.972 326 D CA 0.912 54.953 54.000 0.069 0.000 0.835 326 D CB -0.371 40.489 40.800 0.101 0.000 0.966 326 D HN 0.294 nan 8.370 nan 0.000 0.476 327 Y N 1.770 122.044 120.300 -0.042 0.000 2.145 327 Y HA -0.168 4.403 4.550 0.036 0.000 0.286 327 Y C 2.207 178.027 175.900 -0.133 0.000 1.145 327 Y CA 1.349 59.392 58.100 -0.096 0.000 1.148 327 Y CB -0.507 37.886 38.460 -0.111 0.000 0.981 327 Y HN -0.125 nan 8.280 nan 0.000 0.507 328 L N -0.831 120.273 121.223 -0.198 0.000 2.046 328 L HA -0.229 4.132 4.340 0.035 0.000 0.208 328 L C 2.365 179.132 176.870 -0.171 0.000 1.077 328 L CA 1.847 56.496 54.840 -0.318 0.000 0.747 328 L CB -0.916 41.080 42.059 -0.105 0.000 0.896 328 L HN 0.221 nan 8.230 nan 0.000 0.432 329 T N -0.936 113.571 114.554 -0.078 0.000 2.708 329 T HA -0.231 4.140 4.350 0.035 0.000 0.266 329 T C 2.012 176.678 174.700 -0.056 0.000 1.037 329 T CA 1.536 63.615 62.100 -0.035 0.000 1.146 329 T CB -0.183 68.675 68.868 -0.017 0.000 0.865 329 T HN 0.156 nan 8.240 nan 0.000 0.435 330 R N 0.732 121.177 120.500 -0.092 0.000 2.090 330 R HA 0.086 4.447 4.340 0.035 0.000 0.228 330 R C 2.148 178.371 176.300 -0.129 0.000 1.110 330 R CA 0.893 56.938 56.100 -0.092 0.000 0.973 330 R CB -0.858 29.394 30.300 -0.080 0.000 0.869 330 R HN 0.272 nan 8.270 nan 0.000 0.440 331 L N 0.223 121.296 121.223 -0.250 0.000 2.093 331 L HA 0.109 4.470 4.340 0.035 0.000 0.208 331 L C 2.033 178.898 176.870 -0.007 0.000 1.085 331 L CA 2.034 56.728 54.840 -0.242 0.000 0.755 331 L CB -0.840 40.853 42.059 -0.611 0.000 0.904 331 L HN 0.279 nan 8.230 nan 0.000 0.435 332 A N -1.356 121.495 122.820 0.052 0.000 2.019 332 A HA -0.225 4.116 4.320 0.035 0.000 0.219 332 A C 2.147 179.759 177.584 0.046 0.000 1.164 332 A CA 1.625 53.738 52.037 0.127 0.000 0.644 332 A CB -0.448 18.622 19.000 0.116 0.000 0.805 332 A HN 0.655 nan 8.150 nan 0.000 0.449 333 Q N -1.123 118.684 119.800 0.011 0.000 2.389 333 Q HA 0.043 4.404 4.340 0.035 0.000 0.204 333 Q C 1.448 177.449 176.000 0.001 0.000 0.944 333 Q CA 0.940 56.744 55.803 0.002 0.000 0.908 333 Q CB 0.129 28.861 28.738 -0.009 0.000 1.002 333 Q HN 0.590 nan 8.270 nan 0.000 0.493 334 K N -0.593 119.808 120.400 0.002 0.000 2.435 334 K HA 0.168 4.508 4.320 0.035 0.000 0.199 334 K C 0.090 176.700 176.600 0.016 0.000 1.153 334 K CA -0.071 56.218 56.287 0.002 0.000 0.974 334 K CB 1.255 33.748 32.500 -0.012 0.000 0.997 334 K HN -0.063 nan 8.250 nan 0.000 0.547 335 V N 2.800 122.736 119.914 0.036 0.000 2.811 335 V HA 0.045 4.185 4.120 0.035 0.000 0.302 335 V C 0.122 176.230 176.094 0.022 0.000 1.063 335 V CA -0.078 62.254 62.300 0.052 0.000 1.088 335 V CB 1.274 33.170 31.823 0.121 0.000 0.982 335 V HN 0.380 nan 8.190 nan 0.000 0.485 336 S N 5.353 121.065 115.700 0.019 0.000 2.672 336 S HA 0.540 5.031 4.470 0.035 0.000 0.276 336 S C -0.321 174.274 174.600 -0.010 0.000 1.207 336 S CA -0.775 57.428 58.200 0.005 0.000 1.002 336 S CB 1.132 64.338 63.200 0.009 0.000 0.998 336 S HN 0.686 nan 8.310 nan 0.000 0.542 337 K N 1.201 121.593 120.400 -0.013 0.000 2.447 337 K HA 0.172 4.513 4.320 0.035 0.000 0.281 337 K C -0.460 176.132 176.600 -0.014 0.000 1.031 337 K CA 0.646 56.920 56.287 -0.021 0.000 1.019 337 K CB 0.165 32.663 32.500 -0.004 0.000 0.918 337 K HN 0.529 nan 8.250 nan 0.000 0.476 338 K N 3.226 123.610 120.400 -0.027 0.000 2.752 338 K HA 0.077 4.418 4.320 0.035 0.000 0.199 338 K C -0.032 176.566 176.600 -0.003 0.000 1.069 338 K CA -0.144 56.137 56.287 -0.010 0.000 1.033 338 K CB 1.159 33.656 32.500 -0.006 0.000 1.229 338 K HN 0.769 nan 8.250 nan 0.000 0.572 339 T N -2.805 111.761 114.554 0.021 0.000 3.129 339 T HA -0.001 4.370 4.350 0.035 0.000 0.251 339 T C 1.847 176.590 174.700 0.071 0.000 1.117 339 T CA 0.597 62.727 62.100 0.049 0.000 1.034 339 T CB 0.224 69.129 68.868 0.062 0.000 0.968 339 T HN 0.462 nan 8.240 nan 0.000 0.526 340 G N 1.839 110.673 108.800 0.058 0.000 2.556 340 G HA2 -0.167 3.814 3.960 0.035 0.000 0.220 340 G HA3 -0.167 3.814 3.960 0.035 0.000 0.220 340 G C 1.753 176.726 174.900 0.122 0.000 1.156 340 G CA 0.926 46.071 45.100 0.075 0.000 0.766 340 G HN 0.749 nan 8.290 nan 0.000 0.583 341 A N -0.322 122.558 122.820 0.102 0.000 1.975 341 A HA 0.320 4.661 4.320 0.035 0.000 0.215 341 A C 2.279 180.006 177.584 0.239 0.000 1.170 341 A CA 1.343 53.469 52.037 0.148 0.000 0.656 341 A CB -0.254 18.786 19.000 0.067 0.000 0.821 341 A HN 0.399 nan 8.150 nan 0.000 0.449 342 L N 0.254 121.581 121.223 0.172 0.000 2.056 342 L HA -0.127 4.234 4.340 0.035 0.000 0.207 342 L C 1.523 178.541 176.870 0.248 0.000 1.078 342 L CA 2.286 57.246 54.840 0.201 0.000 0.749 342 L CB -0.634 41.517 42.059 0.154 0.000 0.901 342 L HN 0.316 nan 8.230 nan 0.000 0.433 343 D N -0.898 119.618 120.400 0.194 0.000 2.117 343 D HA -0.255 4.405 4.640 0.035 0.000 0.197 343 D C 2.045 178.447 176.300 0.171 0.000 0.987 343 D CA 1.594 55.687 54.000 0.156 0.000 0.829 343 D CB -0.380 40.495 40.800 0.125 0.000 0.961 343 D HN 0.412 nan 8.370 nan 0.000 0.460 344 F N 0.730 120.734 119.950 0.091 0.000 2.102 344 F HA -0.212 4.336 4.527 0.035 0.000 0.298 344 F C 2.138 177.997 175.800 0.098 0.000 1.105 344 F CA 1.073 59.120 58.000 0.079 0.000 1.239 344 F CB -0.399 38.648 39.000 0.079 0.000 0.991 344 F HN -0.103 nan 8.300 nan 0.000 0.474 345 F N 1.471 121.498 119.950 0.128 0.000 2.095 345 F HA -0.187 4.361 4.527 0.035 0.000 0.298 345 F C 2.238 177.992 175.800 -0.076 0.000 1.104 345 F CA 2.114 60.128 58.000 0.023 0.000 1.232 345 F CB -0.636 38.416 39.000 0.087 0.000 0.987 345 F HN -0.131 nan 8.300 nan 0.000 0.475 346 K N 0.052 120.422 120.400 -0.049 0.000 2.097 346 K HA -0.152 4.189 4.320 0.035 0.000 0.206 346 K C 2.238 178.696 176.600 -0.236 0.000 1.049 346 K CA 1.576 57.767 56.287 -0.160 0.000 0.933 346 K CB -0.455 32.058 32.500 0.022 0.000 0.717 346 K HN 0.413 nan 8.250 nan 0.000 0.442 347 S N 0.854 116.423 115.700 -0.219 0.000 2.547 347 S HA -0.023 4.468 4.470 0.035 0.000 0.235 347 S C 1.772 176.180 174.600 -0.320 0.000 0.980 347 S CA 0.564 58.627 58.200 -0.229 0.000 0.941 347 S CB -0.336 62.751 63.200 -0.188 0.000 0.763 347 S HN 0.198 nan 8.310 nan 0.000 0.532 348 L N 0.707 121.666 121.223 -0.438 0.000 2.313 348 L HA 0.061 4.421 4.340 0.035 0.000 0.214 348 L C 0.486 177.179 176.870 -0.295 0.000 1.119 348 L CA 0.246 54.842 54.840 -0.406 0.000 0.809 348 L CB -0.799 40.985 42.059 -0.459 0.000 0.933 348 L HN 0.277 nan 8.230 nan 0.000 0.449 349 N N -0.372 118.148 118.700 -0.300 0.000 2.721 349 N HA -0.237 4.524 4.740 0.035 0.000 0.249 349 N C 0.945 176.335 175.510 -0.200 0.000 1.072 349 N CA 0.862 53.782 53.050 -0.216 0.000 0.710 349 N CB -0.951 37.449 38.487 -0.145 0.000 0.993 349 N HN 0.437 nan 8.380 nan 0.000 0.547 350 A N -0.265 122.391 122.820 -0.273 0.000 2.168 350 A HA 0.392 4.733 4.320 0.035 0.000 0.215 350 A C 1.513 179.029 177.584 -0.113 0.000 1.152 350 A CA 1.610 53.537 52.037 -0.183 0.000 0.716 350 A CB -0.289 18.593 19.000 -0.196 0.000 0.794 350 A HN 1.372 nan 8.150 nan 0.000 0.465 351 G N -0.959 107.770 108.800 -0.119 0.000 2.828 351 G HA2 -0.052 3.929 3.960 0.035 0.000 0.463 351 G HA3 -0.052 3.929 3.960 0.035 0.000 0.463 351 G C -0.405 174.490 174.900 -0.007 0.000 1.394 351 G CA 0.016 45.083 45.100 -0.055 0.000 0.862 351 G HN 0.654 nan 8.290 nan 0.000 0.540 352 E N -1.295 118.910 120.200 0.009 0.000 2.314 352 E HA 0.611 4.982 4.350 0.035 0.000 0.262 352 E C 0.596 177.182 176.600 -0.024 0.000 1.093 352 E CA -0.836 55.582 56.400 0.031 0.000 0.908 352 E CB 1.013 30.736 29.700 0.038 0.000 1.091 352 E HN 1.043 nan 8.360 nan 0.000 0.425 353 L N 2.660 123.831 121.223 -0.086 0.000 2.584 353 L HA 0.042 4.403 4.340 0.035 0.000 0.272 353 L C 0.054 176.860 176.870 -0.106 0.000 1.195 353 L CA 0.847 55.571 54.840 -0.194 0.000 0.920 353 L CB 0.065 41.848 42.059 -0.461 0.000 1.173 353 L HN 0.424 nan 8.230 nan 0.000 0.489 354 K N 5.780 126.130 120.400 -0.083 0.000 2.378 354 K HA 0.164 4.505 4.320 0.035 0.000 0.288 354 K C -0.688 175.885 176.600 -0.045 0.000 1.057 354 K CA -0.052 56.205 56.287 -0.049 0.000 0.971 354 K CB 0.278 32.755 32.500 -0.038 0.000 0.975 354 K HN 0.620 nan 8.250 nan 0.000 0.475 355 K N 2.200 122.583 120.400 -0.030 0.000 2.259 355 K HA 0.377 4.718 4.320 0.035 0.000 0.249 355 K C -0.758 175.835 176.600 -0.011 0.000 0.942 355 K CA -0.914 55.361 56.287 -0.020 0.000 0.816 355 K CB 1.934 34.426 32.500 -0.013 0.000 1.155 355 K HN 0.646 nan 8.250 nan 0.000 0.428 356 A N 1.599 124.414 122.820 -0.008 0.000 2.498 356 A HA 0.439 4.780 4.320 0.035 0.000 0.239 356 A C 0.079 177.661 177.584 -0.003 0.000 1.068 356 A CA -0.095 51.939 52.037 -0.006 0.000 0.766 356 A CB 0.155 19.153 19.000 -0.004 0.000 1.003 356 A HN 0.784 nan 8.150 nan 0.000 0.497 357 A N 3.169 125.988 122.820 -0.002 0.000 2.313 357 A HA 0.607 4.948 4.320 0.035 0.000 0.261 357 A C -2.184 175.401 177.584 0.002 0.000 1.090 357 A CA -1.359 50.678 52.037 0.000 0.000 0.807 357 A CB -0.699 18.302 19.000 0.000 0.000 1.055 357 A HN 0.679 nan 8.150 nan 0.000 0.492 358 P HA 0.224 nan 4.420 nan 0.000 0.261 358 P C -0.124 177.179 177.300 0.006 0.000 1.183 358 P CA 0.665 63.769 63.100 0.006 0.000 0.761 358 P CB 0.354 32.058 31.700 0.008 0.000 0.785 359 A N 3.075 125.899 122.820 0.007 0.000 2.313 359 A HA 0.223 4.564 4.320 0.035 0.000 0.261 359 A C 0.289 177.878 177.584 0.009 0.000 1.090 359 A CA -0.372 51.669 52.037 0.007 0.000 0.807 359 A CB -0.004 19.001 19.000 0.009 0.000 1.055 359 A HN 0.519 nan 8.150 nan 0.000 0.492 360 D N 0.494 120.898 120.400 0.007 0.000 2.401 360 D HA 0.212 4.873 4.640 0.035 0.000 0.254 360 D C -1.654 174.652 176.300 0.010 0.000 1.192 360 D CA -1.353 52.652 54.000 0.007 0.000 0.885 360 D CB 0.772 41.575 40.800 0.005 0.000 1.147 360 D HN 0.090 nan 8.370 nan 0.000 0.478 361 P HA -0.137 nan 4.420 nan 0.000 0.218 361 P C 0.874 178.183 177.300 0.015 0.000 1.146 361 P CA 1.162 64.271 63.100 0.016 0.000 0.813 361 P CB 0.099 31.808 31.700 0.016 0.000 0.778 362 S N -2.391 113.316 115.700 0.010 0.000 2.535 362 S HA 0.378 4.869 4.470 0.035 0.000 0.214 362 S C 1.001 175.605 174.600 0.006 0.000 0.980 362 S CA -0.255 57.949 58.200 0.007 0.000 0.907 362 S CB -0.543 62.660 63.200 0.004 0.000 0.790 362 S HN 0.088 nan 8.310 nan 0.000 0.510 363 A N 2.703 125.527 122.820 0.007 0.000 2.351 363 A HA 0.610 4.951 4.320 0.035 0.000 0.257 363 A C -2.560 175.030 177.584 0.010 0.000 1.087 363 A CA -1.612 50.428 52.037 0.006 0.000 0.798 363 A CB -0.512 18.491 19.000 0.005 0.000 1.033 363 A HN 0.267 nan 8.150 nan 0.000 0.488 364 P HA 0.093 nan 4.420 nan 0.000 0.262 364 P C -0.289 177.025 177.300 0.023 0.000 1.182 364 P CA -0.089 63.019 63.100 0.013 0.000 0.761 364 P CB 0.192 31.896 31.700 0.006 0.000 0.795 365 L N 5.842 127.089 121.223 0.041 0.000 2.525 365 L HA 0.145 4.506 4.340 0.035 0.000 0.278 365 L C -0.088 176.805 176.870 0.039 0.000 1.218 365 L CA 0.386 55.255 54.840 0.049 0.000 0.878 365 L CB 0.080 42.187 42.059 0.080 0.000 1.127 365 L HN 0.226 nan 8.230 nan 0.000 0.492 366 V N 2.136 122.066 119.914 0.027 0.000 3.046 366 V HA 0.533 4.674 4.120 0.035 0.000 0.316 366 V C 0.829 176.932 176.094 0.015 0.000 1.104 366 V CA -0.501 61.808 62.300 0.016 0.000 1.006 366 V CB 1.521 33.346 31.823 0.004 0.000 1.058 366 V HN 0.809 nan 8.190 nan 0.000 0.440 367 N N 2.131 120.838 118.700 0.012 0.000 2.061 367 N HA -0.175 4.586 4.740 0.035 0.000 0.193 367 N C 1.682 177.198 175.510 0.009 0.000 1.030 367 N CA 2.643 55.702 53.050 0.015 0.000 0.856 367 N CB -0.303 38.197 38.487 0.021 0.000 1.023 367 N HN 1.014 nan 8.380 nan 0.000 0.424 368 A N -0.187 122.637 122.820 0.007 0.000 1.978 368 A HA -0.157 4.184 4.320 0.035 0.000 0.220 368 A C 2.141 179.724 177.584 -0.002 0.000 1.170 368 A CA 1.898 53.938 52.037 0.004 0.000 0.636 368 A CB -0.748 18.253 19.000 0.002 0.000 0.810 368 A HN 0.529 nan 8.150 nan 0.000 0.448 369 E N 0.355 120.555 120.200 0.000 0.000 2.107 369 E HA -0.082 4.289 4.350 0.035 0.000 0.191 369 E C 1.687 178.280 176.600 -0.011 0.000 0.982 369 E CA 1.186 57.586 56.400 0.000 0.000 0.809 369 E CB -0.396 29.310 29.700 0.011 0.000 0.756 369 E HN 0.635 nan 8.360 nan 0.000 0.459 370 I N 0.560 121.121 120.570 -0.014 0.000 2.163 370 I HA -0.283 3.908 4.170 0.035 0.000 0.243 370 I C 2.403 178.450 176.117 -0.115 0.000 1.085 370 I CA 1.186 62.455 61.300 -0.052 0.000 1.347 370 I CB -0.504 37.477 38.000 -0.032 0.000 1.044 370 I HN 0.202 nan 8.210 nan 0.000 0.408 371 A N 0.702 123.480 122.820 -0.071 0.000 1.933 371 A HA -0.240 4.101 4.320 0.035 0.000 0.218 371 A C 2.463 180.008 177.584 -0.065 0.000 1.175 371 A CA 1.678 53.673 52.037 -0.069 0.000 0.628 371 A CB -0.661 18.332 19.000 -0.012 0.000 0.814 371 A HN 0.354 nan 8.150 nan 0.000 0.444 372 R N -0.404 120.071 120.500 -0.041 0.000 2.083 372 R HA -0.189 4.172 4.340 0.035 0.000 0.237 372 R C 2.334 178.611 176.300 -0.039 0.000 1.137 372 R CA 1.973 58.057 56.100 -0.027 0.000 0.951 372 R CB -0.313 29.980 30.300 -0.012 0.000 0.851 372 R HN 0.699 nan 8.270 nan 0.000 0.434 373 Q N -0.380 119.387 119.800 -0.054 0.000 2.123 373 Q HA -0.083 4.277 4.340 0.035 0.000 0.199 373 Q C 2.194 178.137 176.000 -0.095 0.000 0.966 373 Q CA 1.400 57.175 55.803 -0.046 0.000 0.845 373 Q CB 0.159 28.889 28.738 -0.013 0.000 0.907 373 Q HN 0.225 nan 8.270 nan 0.000 0.439 374 V N 1.371 121.149 119.914 -0.226 0.000 2.343 374 V HA -0.264 3.877 4.120 0.035 0.000 0.247 374 V C 2.184 178.201 176.094 -0.129 0.000 1.051 374 V CA 2.037 64.150 62.300 -0.312 0.000 1.036 374 V CB -0.534 30.966 31.823 -0.538 0.000 0.654 374 V HN 0.412 nan 8.190 nan 0.000 0.451 375 E N 0.439 120.587 120.200 -0.087 0.000 2.118 375 E HA -0.234 4.137 4.350 0.035 0.000 0.195 375 E C 2.100 178.693 176.600 -0.011 0.000 0.992 375 E CA 1.344 57.725 56.400 -0.032 0.000 0.804 375 E CB -0.226 29.468 29.700 -0.010 0.000 0.741 375 E HN 0.587 nan 8.360 nan 0.000 0.458 376 A N 0.422 123.235 122.820 -0.011 0.000 2.172 376 A HA -0.039 4.302 4.320 0.035 0.000 0.216 376 A C 1.952 179.547 177.584 0.018 0.000 1.154 376 A CA 0.511 52.553 52.037 0.007 0.000 0.701 376 A CB -0.253 18.753 19.000 0.010 0.000 0.789 376 A HN 0.309 nan 8.150 nan 0.000 0.465 377 L N -0.374 120.859 121.223 0.018 0.000 2.509 377 L HA 0.142 4.503 4.340 0.035 0.000 0.222 377 L C 0.148 177.040 176.870 0.035 0.000 1.123 377 L CA -0.167 54.698 54.840 0.043 0.000 0.856 377 L CB -0.204 41.901 42.059 0.077 0.000 0.985 377 L HN 0.295 nan 8.230 nan 0.000 0.456 378 L N 1.067 122.302 121.223 0.020 0.000 2.462 378 L HA 0.076 4.437 4.340 0.035 0.000 0.272 378 L C 0.626 177.507 176.870 0.018 0.000 1.166 378 L CA 0.202 55.052 54.840 0.017 0.000 0.880 378 L CB 0.233 42.297 42.059 0.009 0.000 1.142 378 L HN 0.194 nan 8.230 nan 0.000 0.473 379 T N -0.204 114.361 114.554 0.019 0.000 2.907 379 T HA 0.438 4.809 4.350 0.035 0.000 0.290 379 T C -2.250 172.455 174.700 0.009 0.000 1.066 379 T CA -1.984 60.125 62.100 0.015 0.000 1.012 379 T CB 2.061 70.941 68.868 0.019 0.000 1.184 379 T HN 0.188 nan 8.240 nan 0.000 0.522 380 P HA 0.045 nan 4.420 nan 0.000 0.226 380 P C 0.685 177.987 177.300 0.003 0.000 1.146 380 P CA 0.783 63.881 63.100 -0.002 0.000 0.773 380 P CB -0.043 31.653 31.700 -0.007 0.000 0.772 381 N N -1.680 117.028 118.700 0.012 0.000 2.214 381 N HA 0.034 4.794 4.740 0.035 0.000 0.214 381 N C -0.449 175.082 175.510 0.034 0.000 1.132 381 N CA 0.157 53.219 53.050 0.020 0.000 0.856 381 N CB 0.033 38.531 38.487 0.019 0.000 1.020 381 N HN -0.127 nan 8.380 nan 0.000 0.509 382 T N -0.433 114.139 114.554 0.029 0.000 2.902 382 T HA 0.447 4.818 4.350 0.035 0.000 0.283 382 T C -0.526 174.187 174.700 0.022 0.000 1.009 382 T CA -0.232 61.887 62.100 0.032 0.000 1.051 382 T CB 1.674 70.557 68.868 0.025 0.000 0.999 382 T HN -0.099 nan 8.240 nan 0.000 0.474 383 T N 2.201 116.761 114.554 0.011 0.000 2.841 383 T HA 0.479 4.850 4.350 0.035 0.000 0.285 383 T C -0.546 174.089 174.700 -0.108 0.000 0.991 383 T CA -0.492 61.565 62.100 -0.072 0.000 0.966 383 T CB 1.196 69.978 68.868 -0.144 0.000 0.962 383 T HN 0.323 nan 8.240 nan 0.000 0.438 384 V N 5.192 125.033 119.914 -0.122 0.000 2.370 384 V HA 0.409 4.549 4.120 0.035 0.000 0.279 384 V C -0.084 175.924 176.094 -0.143 0.000 1.029 384 V CA -0.897 61.345 62.300 -0.096 0.000 0.870 384 V CB 1.091 32.872 31.823 -0.071 0.000 0.984 384 V HN 0.725 nan 8.190 nan 0.000 0.451 385 I N 4.677 125.183 120.570 -0.106 0.000 2.301 385 I HA 0.507 4.698 4.170 0.035 0.000 0.292 385 I C 0.552 176.717 176.117 0.080 0.000 1.046 385 I CA -0.083 61.178 61.300 -0.064 0.000 1.282 385 I CB 1.049 38.948 38.000 -0.169 0.000 1.409 385 I HN 0.655 nan 8.210 nan 0.000 0.484 386 A N 5.771 128.714 122.820 0.205 0.000 2.271 386 A HA 0.518 4.859 4.320 0.035 0.000 0.317 386 A C 0.036 177.974 177.584 0.590 0.000 1.245 386 A CA -0.566 51.674 52.037 0.339 0.000 0.857 386 A CB 0.786 19.981 19.000 0.326 0.000 1.175 386 A HN 0.668 nan 8.150 nan 0.000 0.512 387 E N 1.744 122.194 120.200 0.416 0.000 2.373 387 E HA 0.350 4.721 4.350 0.035 0.000 0.263 387 E C 0.116 176.764 176.600 0.081 0.000 1.073 387 E CA 0.113 56.729 56.400 0.360 0.000 0.894 387 E CB 0.518 30.341 29.700 0.205 0.000 1.008 387 E HN 0.569 nan 8.360 nan 0.000 0.420 388 T N 2.661 117.124 114.554 -0.150 0.000 2.933 388 T HA 0.456 4.827 4.350 0.035 0.000 0.306 388 T C 0.358 174.659 174.700 -0.664 0.000 1.045 388 T CA 0.855 62.370 62.100 -0.974 0.000 1.143 388 T CB -0.017 68.503 68.868 -0.580 0.000 1.003 388 T HN 0.760 nan 8.240 nan 0.000 0.540 389 G N 3.046 111.364 108.800 -0.803 0.000 2.265 389 G HA2 -0.101 3.880 3.960 0.035 0.000 0.246 389 G HA3 -0.101 3.880 3.960 0.035 0.000 0.246 389 G C 0.293 175.194 174.900 0.001 0.000 1.299 389 G CA 0.012 44.954 45.100 -0.263 0.000 1.117 389 G HN 0.540 nan 8.290 nan 0.000 0.485 390 D N -0.008 120.454 120.400 0.104 0.000 2.264 390 D HA 0.037 4.698 4.640 0.035 0.000 0.208 390 D C 2.536 179.002 176.300 0.278 0.000 0.966 390 D CA 1.849 55.992 54.000 0.237 0.000 0.864 390 D CB -0.080 40.803 40.800 0.138 0.000 0.933 390 D HN 0.270 nan 8.370 nan 0.000 0.499 391 S N -0.393 115.416 115.700 0.183 0.000 2.383 391 S HA -0.165 4.326 4.470 0.035 0.000 0.229 391 S C 1.496 176.309 174.600 0.356 0.000 1.030 391 S CA 0.687 59.017 58.200 0.218 0.000 1.002 391 S CB -0.309 62.999 63.200 0.181 0.000 0.829 391 S HN 0.451 nan 8.310 nan 0.000 0.467 392 W N 1.193 122.557 121.300 0.106 0.000 2.318 392 W HA -0.091 4.589 4.660 0.033 0.000 0.313 392 W C 1.851 178.285 176.519 -0.142 0.000 1.221 392 W CA 0.572 57.867 57.345 -0.083 0.000 1.266 392 W CB -1.346 27.800 29.460 -0.524 0.000 1.150 392 W HN 0.346 nan 8.180 nan 0.000 0.496 393 F N -0.123 120.007 119.950 0.300 0.000 2.335 393 F HA -0.100 4.448 4.527 0.035 0.000 0.296 393 F C 2.168 178.070 175.800 0.170 0.000 1.091 393 F CA 0.986 59.104 58.000 0.196 0.000 1.399 393 F CB -1.041 38.008 39.000 0.083 0.000 1.067 393 F HN -0.205 nan 8.300 nan 0.000 0.520 394 N N 0.747 119.630 118.700 0.306 0.000 2.084 394 N HA -0.150 4.611 4.740 0.035 0.000 0.190 394 N C 2.068 177.676 175.510 0.163 0.000 1.030 394 N CA 1.486 54.648 53.050 0.188 0.000 0.849 394 N CB -0.694 37.870 38.487 0.128 0.000 1.012 394 N HN 0.270 nan 8.380 nan 0.000 0.423 395 A N 0.631 123.563 122.820 0.186 0.000 1.930 395 A HA -0.158 4.183 4.320 0.035 0.000 0.217 395 A C 2.201 179.886 177.584 0.169 0.000 1.175 395 A CA 1.413 53.532 52.037 0.138 0.000 0.627 395 A CB -0.568 18.503 19.000 0.120 0.000 0.815 395 A HN 0.237 nan 8.150 nan 0.000 0.443 396 Q N 0.033 119.980 119.800 0.244 0.000 2.170 396 Q HA -0.070 4.290 4.340 0.035 0.000 0.203 396 Q C 1.911 178.105 176.000 0.322 0.000 0.976 396 Q CA 1.593 57.548 55.803 0.254 0.000 0.858 396 Q CB -0.251 28.634 28.738 0.245 0.000 0.907 396 Q HN 0.663 nan 8.270 nan 0.000 0.433 397 R N -1.060 119.604 120.500 0.273 0.000 2.299 397 R HA 0.175 4.536 4.340 0.035 0.000 0.197 397 R C 0.062 176.480 176.300 0.196 0.000 0.971 397 R CA -0.024 56.215 56.100 0.232 0.000 1.030 397 R CB 0.083 30.463 30.300 0.132 0.000 0.932 397 R HN 0.279 nan 8.270 nan 0.000 0.477 398 M N 1.154 120.859 119.600 0.175 0.000 2.211 398 M HA 0.115 4.616 4.480 0.035 0.000 0.356 398 M C 0.079 176.472 176.300 0.154 0.000 1.216 398 M CA -0.384 54.989 55.300 0.122 0.000 1.134 398 M CB 1.068 33.708 32.600 0.066 0.000 1.564 398 M HN -0.351 nan 8.290 nan 0.000 0.463 399 K N 3.959 124.437 120.400 0.130 0.000 2.316 399 K HA 0.385 4.726 4.320 0.035 0.000 0.289 399 K C -1.412 175.235 176.600 0.078 0.000 1.070 399 K CA 0.096 56.465 56.287 0.136 0.000 0.928 399 K CB 0.124 32.700 32.500 0.126 0.000 1.039 399 K HN 0.594 nan 8.250 nan 0.000 0.480 400 L N 7.651 128.910 121.223 0.060 0.000 2.276 400 L HA 0.418 4.779 4.340 0.035 0.000 0.286 400 L C -1.946 174.927 176.870 0.005 0.000 1.061 400 L CA -2.363 52.486 54.840 0.015 0.000 0.807 400 L CB 1.194 43.243 42.059 -0.016 0.000 1.177 400 L HN 0.555 nan 8.230 nan 0.000 0.429 401 P HA 0.067 nan 4.420 nan 0.000 0.271 401 P C -0.808 176.477 177.300 -0.025 0.000 1.216 401 P CA -0.439 62.658 63.100 -0.004 0.000 0.776 401 P CB 0.352 32.052 31.700 0.001 0.000 0.881 402 N N 1.629 120.306 118.700 -0.037 0.000 2.357 402 N HA 0.217 4.978 4.740 0.035 0.000 0.257 402 N C 1.617 177.099 175.510 -0.046 0.000 1.250 402 N CA 1.810 54.824 53.050 -0.060 0.000 0.862 402 N CB -0.273 38.171 38.487 -0.071 0.000 1.066 402 N HN 0.755 nan 8.380 nan 0.000 0.468 403 G N 0.076 108.846 108.800 -0.049 0.000 2.284 403 G HA2 -0.199 3.782 3.960 0.035 0.000 0.216 403 G HA3 -0.199 3.782 3.960 0.035 0.000 0.216 403 G C 0.225 175.115 174.900 -0.016 0.000 1.009 403 G CA 0.073 45.153 45.100 -0.033 0.000 0.625 403 G HN 0.904 nan 8.290 nan 0.000 0.501 404 A N 1.271 124.081 122.820 -0.017 0.000 2.462 404 A HA 0.675 5.016 4.320 0.035 0.000 0.243 404 A C 0.613 178.189 177.584 -0.014 0.000 1.076 404 A CA 0.377 52.408 52.037 -0.010 0.000 0.773 404 A CB 0.305 19.298 19.000 -0.012 0.000 1.010 404 A HN 0.432 nan 8.150 nan 0.000 0.493 405 R N 1.091 121.583 120.500 -0.013 0.000 2.711 405 R HA 0.645 5.006 4.340 0.035 0.000 0.284 405 R C -1.359 174.888 176.300 -0.087 0.000 0.968 405 R CA -0.732 55.358 56.100 -0.018 0.000 0.924 405 R CB 1.652 31.970 30.300 0.030 0.000 1.162 405 R HN 0.424 nan 8.270 nan 0.000 0.465 406 V N 2.181 122.016 119.914 -0.132 0.000 2.540 406 V HA 0.320 4.461 4.120 0.035 0.000 0.302 406 V C -0.321 175.597 176.094 -0.293 0.000 1.035 406 V CA -0.814 61.319 62.300 -0.279 0.000 0.873 406 V CB 2.254 33.818 31.823 -0.432 0.000 0.992 406 V HN 0.536 nan 8.190 nan 0.000 0.428 407 E N 3.342 123.380 120.200 -0.270 0.000 2.145 407 E HA 0.498 4.869 4.350 0.035 0.000 0.270 407 E C -1.612 174.982 176.600 -0.010 0.000 0.906 407 E CA -0.418 55.940 56.400 -0.071 0.000 0.761 407 E CB 2.115 31.844 29.700 0.048 0.000 1.116 407 E HN 0.520 nan 8.360 nan 0.000 0.408 408 Y N 0.390 120.687 120.300 -0.005 0.000 2.468 408 Y HA 0.238 4.809 4.550 0.034 0.000 0.342 408 Y C 0.704 176.361 175.900 -0.405 0.000 1.021 408 Y CA -0.978 57.007 58.100 -0.193 0.000 1.079 408 Y CB 1.680 39.879 38.460 -0.436 0.000 1.226 408 Y HN 0.402 nan 8.280 nan 0.000 0.460 409 E N 3.267 123.201 120.200 -0.444 0.000 3.312 409 E HA 0.211 4.582 4.350 0.035 0.000 0.215 409 E C 0.090 176.592 176.600 -0.164 0.000 1.160 409 E CA 0.052 56.085 56.400 -0.612 0.000 1.267 409 E CB 0.128 28.942 29.700 -1.477 0.000 1.361 409 E HN 0.820 nan 8.360 nan 0.000 0.433 410 M N 0.646 120.102 119.600 -0.240 0.000 2.558 410 M HA -0.059 4.441 4.480 0.035 0.000 0.255 410 M C 1.869 178.120 176.300 -0.081 0.000 1.113 410 M CA 0.735 55.852 55.300 -0.304 0.000 1.097 410 M CB 0.348 32.449 32.600 -0.831 0.000 1.426 410 M HN 0.182 nan 8.290 nan 0.000 0.488 411 Q N -0.017 119.762 119.800 -0.035 0.000 2.134 411 Q HA -0.100 4.261 4.340 0.035 0.000 0.195 411 Q C 1.780 177.877 176.000 0.162 0.000 0.958 411 Q CA 1.498 57.323 55.803 0.038 0.000 0.840 411 Q CB -0.287 28.485 28.738 0.056 0.000 0.918 411 Q HN 0.624 nan 8.270 nan 0.000 0.467 412 W N 0.514 121.797 121.300 -0.027 0.000 2.444 412 W HA 0.081 4.758 4.660 0.028 0.000 0.308 412 W C 0.562 177.116 176.519 0.057 0.000 1.183 412 W CA 1.435 58.800 57.345 0.032 0.000 1.340 412 W CB -0.014 29.488 29.460 0.070 0.000 1.138 412 W HN 0.384 nan 8.180 nan 0.000 0.510 413 G N 1.376 110.282 108.800 0.176 0.000 2.295 413 G HA2 -0.326 3.655 3.960 0.035 0.000 0.287 413 G HA3 -0.326 3.655 3.960 0.035 0.000 0.287 413 G C -0.188 174.733 174.900 0.036 0.000 1.055 413 G CA 0.387 45.571 45.100 0.141 0.000 0.922 413 G HN 0.553 nan 8.290 nan 0.000 0.503 414 H N 0.700 119.779 119.070 0.014 0.000 2.864 414 H HA 0.387 4.963 4.556 0.033 0.000 0.281 414 H C 1.374 176.750 175.328 0.080 0.000 1.093 414 H CA -0.129 55.953 56.048 0.057 0.000 1.453 414 H CB 0.256 30.220 29.762 0.338 0.000 1.462 414 H HN 0.645 nan 8.280 nan 0.000 0.480 415 I N 1.441 122.068 120.570 0.095 0.000 2.692 415 I HA 0.265 4.456 4.170 0.035 0.000 0.284 415 I C 1.134 177.423 176.117 0.288 0.000 1.159 415 I CA 0.812 62.194 61.300 0.137 0.000 1.423 415 I CB 0.709 38.716 38.000 0.012 0.000 1.380 415 I HN 0.756 nan 8.210 nan 0.000 0.580 416 G N 4.828 113.753 108.800 0.208 0.000 2.213 416 G HA2 -0.342 3.639 3.960 0.035 0.000 0.236 416 G HA3 -0.342 3.639 3.960 0.035 0.000 0.236 416 G C 0.387 175.313 174.900 0.044 0.000 0.991 416 G CA 0.496 45.687 45.100 0.151 0.000 0.629 416 G HN 1.100 nan 8.290 nan 0.000 0.517 417 W N 2.723 123.876 121.300 -0.245 0.000 2.321 417 W HA -0.145 4.536 4.660 0.034 0.000 0.306 417 W C 2.543 178.896 176.519 -0.277 0.000 1.217 417 W CA 3.451 60.391 57.345 -0.674 0.000 1.257 417 W CB -0.494 28.594 29.460 -0.620 0.000 1.145 417 W HN 0.699 nan 8.180 nan 0.000 0.509 418 S N -0.118 115.429 115.700 -0.255 0.000 2.399 418 S HA -0.208 4.282 4.470 0.035 0.000 0.231 418 S C 1.677 176.027 174.600 -0.417 0.000 1.022 418 S CA 1.643 59.492 58.200 -0.586 0.000 0.983 418 S CB -1.037 62.136 63.200 -0.044 0.000 0.803 418 S HN 0.195 nan 8.310 nan 0.000 0.480 419 V N 3.224 123.016 119.914 -0.203 0.000 2.255 419 V HA -0.010 4.131 4.120 0.035 0.000 0.243 419 V C -0.387 175.655 176.094 -0.088 0.000 1.038 419 V CA 1.682 63.928 62.300 -0.090 0.000 1.008 419 V CB -1.702 30.079 31.823 -0.070 0.000 0.645 419 V HN 0.379 nan 8.190 nan 0.000 0.449 420 P HA -0.093 nan 4.420 nan 0.000 0.217 420 P C 1.625 178.901 177.300 -0.040 0.000 1.150 420 P CA 1.888 64.996 63.100 0.014 0.000 0.832 420 P CB -0.149 31.600 31.700 0.082 0.000 0.787 421 A N 0.363 122.981 122.820 -0.337 0.000 1.902 421 A HA -0.128 4.213 4.320 0.035 0.000 0.217 421 A C 2.367 179.814 177.584 -0.228 0.000 1.181 421 A CA 2.238 54.008 52.037 -0.444 0.000 0.623 421 A CB -1.627 16.593 19.000 -1.299 0.000 0.818 421 A HN 0.203 nan 8.150 nan 0.000 0.443 422 A N -1.123 121.558 122.820 -0.230 0.000 1.933 422 A HA -0.015 4.326 4.320 0.035 0.000 0.218 422 A C 2.020 179.660 177.584 0.092 0.000 1.175 422 A CA 1.624 53.624 52.037 -0.061 0.000 0.628 422 A CB -0.719 18.248 19.000 -0.055 0.000 0.814 422 A HN 0.727 nan 8.150 nan 0.000 0.444 423 F N 1.295 121.226 119.950 -0.031 0.000 2.046 423 F HA -0.076 4.472 4.527 0.034 0.000 0.297 423 F C 2.306 178.151 175.800 0.075 0.000 1.123 423 F CA 1.760 59.773 58.000 0.022 0.000 1.199 423 F CB -0.953 38.047 39.000 0.001 0.000 0.972 423 F HN 0.178 nan 8.300 nan 0.000 0.474 424 G N -1.362 107.329 108.800 -0.183 0.000 2.440 424 G HA2 -0.362 3.619 3.960 0.035 0.000 0.218 424 G HA3 -0.362 3.619 3.960 0.035 0.000 0.218 424 G C 1.652 176.547 174.900 -0.008 0.000 1.154 424 G CA 0.991 45.954 45.100 -0.228 0.000 0.767 424 G HN 0.530 nan 8.290 nan 0.000 0.552 425 Y N 1.877 122.120 120.300 -0.094 0.000 2.145 425 Y HA -0.023 4.547 4.550 0.034 0.000 0.286 425 Y C 2.957 178.798 175.900 -0.099 0.000 1.145 425 Y CA 1.586 59.637 58.100 -0.082 0.000 1.148 425 Y CB -0.271 38.148 38.460 -0.069 0.000 0.981 425 Y HN 0.248 nan 8.280 nan 0.000 0.507 426 A N -0.989 121.884 122.820 0.089 0.000 1.969 426 A HA -0.127 4.214 4.320 0.035 0.000 0.218 426 A C 2.286 179.801 177.584 -0.116 0.000 1.169 426 A CA 1.725 53.775 52.037 0.022 0.000 0.635 426 A CB -1.212 17.829 19.000 0.067 0.000 0.810 426 A HN 0.335 nan 8.150 nan 0.000 0.445 427 V N -0.366 119.417 119.914 -0.217 0.000 2.407 427 V HA -0.158 3.983 4.120 0.035 0.000 0.248 427 V C 2.632 178.563 176.094 -0.272 0.000 1.055 427 V CA 1.972 64.090 62.300 -0.304 0.000 1.049 427 V CB -1.039 30.524 31.823 -0.432 0.000 0.662 427 V HN 0.616 nan 8.190 nan 0.000 0.455 428 G N -1.084 107.567 108.800 -0.249 0.000 2.603 428 G HA2 0.279 4.259 3.960 0.035 0.000 0.214 428 G HA3 0.279 4.259 3.960 0.035 0.000 0.214 428 G C 0.694 175.346 174.900 -0.414 0.000 1.140 428 G CA 0.735 45.547 45.100 -0.480 0.000 0.800 428 G HN 0.646 nan 8.290 nan 0.000 0.533 429 A N 0.463 123.057 122.820 -0.377 0.000 3.317 429 A HA 0.649 4.990 4.320 0.035 0.000 0.307 429 A C -1.730 175.782 177.584 -0.119 0.000 1.003 429 A CA -0.798 51.071 52.037 -0.281 0.000 0.882 429 A CB 1.065 19.804 19.000 -0.434 0.000 1.136 429 A HN 0.035 nan 8.150 nan 0.000 0.488 430 P HA -0.134 nan 4.420 nan 0.000 0.226 430 P C 1.286 178.582 177.300 -0.006 0.000 1.153 430 P CA 1.056 64.139 63.100 -0.027 0.000 0.777 430 P CB 0.286 31.974 31.700 -0.020 0.000 0.794 431 E N 0.393 120.583 120.200 -0.017 0.000 2.427 431 E HA -0.074 4.296 4.350 0.035 0.000 0.196 431 E C 0.479 177.086 176.600 0.012 0.000 1.028 431 E CA 0.494 56.892 56.400 -0.004 0.000 0.864 431 E CB -0.197 29.494 29.700 -0.016 0.000 0.813 431 E HN 0.271 nan 8.360 nan 0.000 0.514 432 R N 0.803 121.319 120.500 0.026 0.000 2.596 432 R HA 0.379 4.740 4.340 0.035 0.000 0.267 432 R C 0.238 176.577 176.300 0.065 0.000 1.026 432 R CA -0.809 55.324 56.100 0.055 0.000 1.087 432 R CB 1.226 31.587 30.300 0.103 0.000 1.132 432 R HN -0.041 nan 8.270 nan 0.000 0.531 433 R N 2.120 122.658 120.500 0.063 0.000 2.248 433 R HA 0.082 4.443 4.340 0.035 0.000 0.337 433 R C -0.964 175.381 176.300 0.075 0.000 1.085 433 R CA -0.195 55.944 56.100 0.064 0.000 0.934 433 R CB 0.204 30.538 30.300 0.057 0.000 1.034 433 R HN 0.486 nan 8.270 nan 0.000 0.465 434 N N 6.135 124.884 118.700 0.082 0.000 2.437 434 N HA 0.268 5.029 4.740 0.035 0.000 0.259 434 N C -0.668 174.882 175.510 0.066 0.000 0.983 434 N CA -0.211 52.886 53.050 0.077 0.000 0.937 434 N CB 1.502 40.060 38.487 0.119 0.000 1.122 434 N HN 0.527 nan 8.380 nan 0.000 0.499 435 I N 2.265 122.869 120.570 0.057 0.000 2.433 435 I HA 0.288 4.479 4.170 0.035 0.000 0.292 435 I C -0.563 175.609 176.117 0.091 0.000 1.001 435 I CA -1.009 60.362 61.300 0.119 0.000 1.119 435 I CB 1.927 40.035 38.000 0.179 0.000 1.289 435 I HN 0.158 nan 8.210 nan 0.000 0.438 436 L N 7.804 129.105 121.223 0.130 0.000 2.305 436 L HA 0.561 4.922 4.340 0.035 0.000 0.284 436 L C -0.905 176.078 176.870 0.188 0.000 1.013 436 L CA -0.188 54.716 54.840 0.105 0.000 0.819 436 L CB 1.284 43.385 42.059 0.070 0.000 1.227 436 L HN 0.525 nan 8.230 nan 0.000 0.417 437 M N 6.201 125.898 119.600 0.162 0.000 2.101 437 M HA 0.557 5.058 4.480 0.035 0.000 0.340 437 M C -1.211 175.172 176.300 0.139 0.000 1.057 437 M CA -0.624 54.777 55.300 0.168 0.000 0.984 437 M CB 1.781 34.456 32.600 0.126 0.000 1.560 437 M HN 0.496 nan 8.290 nan 0.000 0.435 438 V N 2.884 122.862 119.914 0.106 0.000 2.851 438 V HA 0.796 4.937 4.120 0.035 0.000 0.307 438 V C -0.264 175.835 176.094 0.009 0.000 1.129 438 V CA -0.338 62.013 62.300 0.086 0.000 0.932 438 V CB 2.302 34.208 31.823 0.138 0.000 1.024 438 V HN 0.927 nan 8.190 nan 0.000 0.426 439 G N 3.330 112.131 108.800 0.002 0.000 2.539 439 G HA2 0.350 4.331 3.960 0.035 0.000 0.258 439 G HA3 0.350 4.331 3.960 0.035 0.000 0.258 439 G C 0.605 175.435 174.900 -0.117 0.000 1.202 439 G CA 0.419 45.485 45.100 -0.057 0.000 0.851 439 G HN 0.986 nan 8.290 nan 0.000 0.556 440 D N 0.714 120.978 120.400 -0.227 0.000 2.104 440 D HA -0.134 4.527 4.640 0.035 0.000 0.194 440 D C 2.269 178.477 176.300 -0.153 0.000 0.994 440 D CA 1.592 55.363 54.000 -0.381 0.000 0.830 440 D CB -1.065 39.494 40.800 -0.401 0.000 0.959 440 D HN 0.488 nan 8.370 nan 0.000 0.452 441 G N 0.128 108.878 108.800 -0.084 0.000 2.446 441 G HA2 -0.285 3.696 3.960 0.035 0.000 0.217 441 G HA3 -0.285 3.696 3.960 0.035 0.000 0.217 441 G C 1.822 176.707 174.900 -0.024 0.000 1.168 441 G CA 1.528 46.594 45.100 -0.056 0.000 0.771 441 G HN 0.404 nan 8.290 nan 0.000 0.551 442 S N 0.408 116.110 115.700 0.003 0.000 2.368 442 S HA -0.063 4.428 4.470 0.035 0.000 0.224 442 S C 1.895 176.542 174.600 0.079 0.000 1.029 442 S CA 0.919 59.146 58.200 0.045 0.000 0.988 442 S CB -0.407 62.827 63.200 0.056 0.000 0.838 442 S HN 0.381 nan 8.310 nan 0.000 0.462 443 F N 2.691 122.598 119.950 -0.073 0.000 2.154 443 F HA -0.198 4.350 4.527 0.036 0.000 0.301 443 F C 2.358 178.157 175.800 -0.002 0.000 1.087 443 F CA 1.546 59.521 58.000 -0.043 0.000 1.274 443 F CB -0.442 38.485 39.000 -0.123 0.000 1.009 443 F HN 0.195 nan 8.300 nan 0.000 0.485 444 Q N -0.317 119.454 119.800 -0.048 0.000 2.226 444 Q HA -0.178 4.183 4.340 0.035 0.000 0.204 444 Q C 2.089 178.108 176.000 0.033 0.000 0.975 444 Q CA 1.308 57.015 55.803 -0.159 0.000 0.866 444 Q CB -0.271 28.256 28.738 -0.351 0.000 0.915 444 Q HN 0.405 nan 8.270 nan 0.000 0.440 445 L N -0.094 121.148 121.223 0.031 0.000 2.141 445 L HA -0.106 4.255 4.340 0.035 0.000 0.209 445 L C 1.867 178.792 176.870 0.092 0.000 1.094 445 L CA 1.750 56.650 54.840 0.099 0.000 0.763 445 L CB -0.057 42.088 42.059 0.143 0.000 0.908 445 L HN 0.294 nan 8.230 nan 0.000 0.437 446 T N -6.099 108.454 114.554 -0.002 0.000 3.332 446 T HA 0.375 4.746 4.350 0.035 0.000 0.304 446 T C 1.422 176.025 174.700 -0.162 0.000 0.971 446 T CA 0.196 62.281 62.100 -0.026 0.000 0.954 446 T CB 0.079 68.951 68.868 0.007 0.000 1.175 446 T HN 0.044 nan 8.240 nan 0.000 0.519 447 A N 2.766 125.432 122.820 -0.257 0.000 1.958 447 A HA -0.218 4.123 4.320 0.035 0.000 0.221 447 A C 2.461 179.977 177.584 -0.112 0.000 1.178 447 A CA 1.891 53.653 52.037 -0.459 0.000 0.642 447 A CB -0.614 18.283 19.000 -0.171 0.000 0.816 447 A HN 0.704 nan 8.150 nan 0.000 0.453 448 Q N -0.591 119.184 119.800 -0.042 0.000 2.364 448 Q HA -0.188 4.173 4.340 0.035 0.000 0.209 448 Q C 1.236 176.986 176.000 -0.418 0.000 0.977 448 Q CA 1.714 57.397 55.803 -0.200 0.000 0.885 448 Q CB -0.416 28.270 28.738 -0.087 0.000 0.941 448 Q HN 0.598 nan 8.270 nan 0.000 0.464 449 E N 0.929 120.952 120.200 -0.294 0.000 2.347 449 E HA -0.028 4.343 4.350 0.035 0.000 0.196 449 E C 1.848 178.210 176.600 -0.397 0.000 1.008 449 E CA 0.362 56.542 56.400 -0.366 0.000 0.852 449 E CB -0.058 29.486 29.700 -0.259 0.000 0.783 449 E HN 0.221 nan 8.360 nan 0.000 0.505 450 V N 0.337 120.088 119.914 -0.272 0.000 2.490 450 V HA -0.278 3.863 4.120 0.035 0.000 0.250 450 V C 2.220 178.150 176.094 -0.273 0.000 1.061 450 V CA 1.621 63.857 62.300 -0.107 0.000 1.064 450 V CB -0.784 31.185 31.823 0.243 0.000 0.670 450 V HN 0.380 nan 8.190 nan 0.000 0.461 451 A N -0.597 121.781 122.820 -0.737 0.000 1.978 451 A HA -0.233 4.108 4.320 0.035 0.000 0.220 451 A C 2.183 179.576 177.584 -0.318 0.000 1.170 451 A CA 1.506 53.163 52.037 -0.633 0.000 0.636 451 A CB -0.337 18.123 19.000 -0.899 0.000 0.810 451 A HN 0.542 nan 8.150 nan 0.000 0.448 452 Q N -0.670 118.878 119.800 -0.421 0.000 2.172 452 Q HA -0.030 4.331 4.340 0.035 0.000 0.200 452 Q C 2.098 178.012 176.000 -0.143 0.000 0.964 452 Q CA 1.303 56.858 55.803 -0.412 0.000 0.855 452 Q CB -0.511 27.640 28.738 -0.978 0.000 0.918 452 Q HN 0.791 nan 8.270 nan 0.000 0.444 453 M N -0.135 119.409 119.600 -0.092 0.000 2.117 453 M HA -0.153 4.348 4.480 0.035 0.000 0.262 453 M C 2.236 178.610 176.300 0.123 0.000 1.065 453 M CA 1.163 56.568 55.300 0.175 0.000 1.114 453 M CB -0.368 32.331 32.600 0.165 0.000 1.361 453 M HN -0.031 nan 8.290 nan 0.000 0.408 454 V N 0.124 120.077 119.914 0.066 0.000 2.295 454 V HA -0.276 3.865 4.120 0.035 0.000 0.246 454 V C 2.409 178.549 176.094 0.076 0.000 1.049 454 V CA 1.955 64.305 62.300 0.082 0.000 1.024 454 V CB -0.820 31.060 31.823 0.095 0.000 0.648 454 V HN 0.470 nan 8.190 nan 0.000 0.447 455 R N -0.138 120.394 120.500 0.054 0.000 2.091 455 R HA -0.118 4.243 4.340 0.035 0.000 0.238 455 R C 1.904 178.260 176.300 0.093 0.000 1.136 455 R CA 1.578 57.716 56.100 0.065 0.000 0.959 455 R CB -0.154 30.173 30.300 0.044 0.000 0.856 455 R HN 0.457 nan 8.270 nan 0.000 0.437 456 L N 0.585 121.887 121.223 0.132 0.000 2.628 456 L HA 0.157 4.518 4.340 0.035 0.000 0.229 456 L C 0.049 176.982 176.870 0.106 0.000 1.137 456 L CA 0.131 55.050 54.840 0.132 0.000 0.909 456 L CB 0.118 42.290 42.059 0.188 0.000 1.137 456 L HN 0.165 nan 8.230 nan 0.000 0.470 457 K N 0.723 121.183 120.400 0.100 0.000 3.125 457 K HA -0.163 4.178 4.320 0.035 0.000 0.268 457 K C -0.467 176.182 176.600 0.081 0.000 1.078 457 K CA 0.405 56.741 56.287 0.082 0.000 0.775 457 K CB -1.907 30.631 32.500 0.064 0.000 1.253 457 K HN 0.295 nan 8.250 nan 0.000 0.486 458 L N 0.865 122.151 121.223 0.105 0.000 2.281 458 L HA 0.242 4.603 4.340 0.035 0.000 0.285 458 L C -1.625 175.298 176.870 0.088 0.000 1.074 458 L CA -2.163 52.735 54.840 0.097 0.000 0.817 458 L CB 0.497 42.634 42.059 0.130 0.000 1.168 458 L HN -0.143 nan 8.230 nan 0.000 0.434 459 P HA 0.069 nan 4.420 nan 0.000 0.226 459 P C -0.184 177.150 177.300 0.057 0.000 1.758 459 P CA -0.100 63.034 63.100 0.057 0.000 0.896 459 P CB -0.115 31.613 31.700 0.046 0.000 1.784 460 V N 1.512 121.468 119.914 0.071 0.000 2.637 460 V HA 0.049 4.190 4.120 0.035 0.000 0.296 460 V C 0.969 177.079 176.094 0.027 0.000 1.046 460 V CA 0.049 62.388 62.300 0.066 0.000 1.066 460 V CB 0.427 32.305 31.823 0.093 0.000 0.968 460 V HN 0.184 nan 8.190 nan 0.000 0.483 461 I N 5.981 126.554 120.570 0.005 0.000 2.312 461 I HA 0.406 4.597 4.170 0.035 0.000 0.290 461 I C -0.253 175.778 176.117 -0.143 0.000 1.008 461 I CA -0.107 61.133 61.300 -0.099 0.000 1.226 461 I CB 0.955 38.897 38.000 -0.096 0.000 1.371 461 I HN 0.438 nan 8.210 nan 0.000 0.468 462 I N 6.506 126.945 120.570 -0.218 0.000 2.330 462 I HA 0.277 4.468 4.170 0.035 0.000 0.289 462 I C -0.735 175.189 176.117 -0.322 0.000 1.001 462 I CA -0.418 60.794 61.300 -0.147 0.000 1.193 462 I CB 0.797 38.776 38.000 -0.035 0.000 1.345 462 I HN 0.363 nan 8.210 nan 0.000 0.461 463 F N 6.826 126.760 119.950 -0.026 0.000 2.368 463 F HA 0.252 4.799 4.527 0.034 0.000 0.362 463 F C 0.106 175.842 175.800 -0.107 0.000 1.137 463 F CA -0.501 57.468 58.000 -0.052 0.000 1.161 463 F CB 0.756 39.743 39.000 -0.021 0.000 1.265 463 F HN 0.302 nan 8.300 nan 0.000 0.530 464 L N 6.213 127.380 121.223 -0.093 0.000 2.261 464 L HA 0.388 4.749 4.340 0.035 0.000 0.289 464 L C -0.548 176.181 176.870 -0.234 0.000 1.059 464 L CA -0.405 54.273 54.840 -0.269 0.000 0.816 464 L CB 0.354 42.087 42.059 -0.542 0.000 1.191 464 L HN 0.355 nan 8.230 nan 0.000 0.431 465 I N 5.374 125.840 120.570 -0.173 0.000 2.294 465 I HA 0.119 4.310 4.170 0.035 0.000 0.295 465 I C 0.504 176.498 176.117 -0.206 0.000 1.098 465 I CA -0.118 61.103 61.300 -0.131 0.000 1.277 465 I CB -0.004 37.972 38.000 -0.039 0.000 1.434 465 I HN 0.536 nan 8.210 nan 0.000 0.498 466 N N 6.732 125.271 118.700 -0.268 0.000 2.645 466 N HA 0.090 4.851 4.740 0.035 0.000 0.233 466 N C 0.197 175.677 175.510 -0.051 0.000 1.058 466 N CA -0.222 52.678 53.050 -0.249 0.000 0.942 466 N CB 0.217 38.410 38.487 -0.489 0.000 1.210 466 N HN 0.457 nan 8.380 nan 0.000 0.512 467 N N 2.974 121.702 118.700 0.047 0.000 2.389 467 N HA 0.017 4.778 4.740 0.035 0.000 0.260 467 N C -0.417 175.249 175.510 0.259 0.000 1.191 467 N CA -0.617 52.514 53.050 0.136 0.000 0.885 467 N CB -0.549 38.011 38.487 0.121 0.000 1.162 467 N HN 0.317 nan 8.380 nan 0.000 0.512 468 Y N 1.534 121.882 120.300 0.080 0.000 3.389 468 Y HA -0.168 4.403 4.550 0.035 0.000 0.213 468 Y C 1.182 177.140 175.900 0.096 0.000 1.272 468 Y CA 0.855 59.016 58.100 0.101 0.000 1.444 468 Y CB -1.644 36.883 38.460 0.112 0.000 1.445 468 Y HN 0.661 nan 8.280 nan 0.000 0.583 469 G N 0.026 108.870 108.800 0.074 0.000 2.143 469 G HA2 -0.377 3.604 3.960 0.035 0.000 0.248 469 G HA3 -0.377 3.604 3.960 0.035 0.000 0.248 469 G C -0.045 174.849 174.900 -0.010 0.000 0.991 469 G CA -0.021 45.060 45.100 -0.032 0.000 0.689 469 G HN 1.037 nan 8.290 nan 0.000 0.522 470 Y N 2.777 123.059 120.300 -0.031 0.000 2.537 470 Y HA 0.448 5.019 4.550 0.036 0.000 0.339 470 Y C 1.104 176.993 175.900 -0.019 0.000 1.066 470 Y CA 0.831 58.919 58.100 -0.020 0.000 1.357 470 Y CB 0.470 38.936 38.460 0.010 0.000 1.175 470 Y HN 0.453 nan 8.280 nan 0.000 0.525 471 T N 2.306 116.544 114.554 -0.527 0.000 2.888 471 T HA 0.239 4.610 4.350 0.035 0.000 0.288 471 T C 0.593 174.993 174.700 -0.499 0.000 1.063 471 T CA -0.792 61.099 62.100 -0.349 0.000 1.010 471 T CB 1.162 69.918 68.868 -0.186 0.000 1.214 471 T HN 0.514 nan 8.240 nan 0.000 0.533 472 I N 0.884 121.313 120.570 -0.236 0.000 2.454 472 I HA -0.019 4.172 4.170 0.035 0.000 0.254 472 I C 2.040 178.062 176.117 -0.159 0.000 1.156 472 I CA 1.473 62.671 61.300 -0.170 0.000 1.433 472 I CB -0.971 36.996 38.000 -0.056 0.000 1.082 472 I HN 0.763 nan 8.210 nan 0.000 0.432 473 E N -0.244 119.873 120.200 -0.137 0.000 2.160 473 E HA -0.158 4.213 4.350 0.035 0.000 0.195 473 E C 2.299 178.857 176.600 -0.069 0.000 0.991 473 E CA 1.329 57.697 56.400 -0.052 0.000 0.810 473 E CB -0.406 29.288 29.700 -0.011 0.000 0.742 473 E HN 0.380 nan 8.360 nan 0.000 0.466 474 V N 0.677 120.454 119.914 -0.228 0.000 2.490 474 V HA -0.255 3.886 4.120 0.035 0.000 0.250 474 V C 2.190 178.220 176.094 -0.107 0.000 1.061 474 V CA 1.946 64.115 62.300 -0.218 0.000 1.064 474 V CB -0.396 31.167 31.823 -0.432 0.000 0.670 474 V HN 0.361 nan 8.190 nan 0.000 0.461 475 M N -0.036 119.494 119.600 -0.116 0.000 2.325 475 M HA 0.010 4.511 4.480 0.035 0.000 0.265 475 M C 2.008 178.300 176.300 -0.014 0.000 1.094 475 M CA 1.815 57.110 55.300 -0.009 0.000 1.161 475 M CB 0.105 32.724 32.600 0.031 0.000 1.358 475 M HN 0.426 nan 8.290 nan 0.000 0.446 476 I N -3.533 117.027 120.570 -0.017 0.000 3.265 476 I HA 0.105 4.296 4.170 0.035 0.000 0.282 476 I C 0.287 176.420 176.117 0.026 0.000 1.207 476 I CA 0.583 61.879 61.300 -0.006 0.000 1.449 476 I CB -0.136 37.857 38.000 -0.012 0.000 1.121 476 I HN 0.259 nan 8.210 nan 0.000 0.442 477 H N 1.516 120.575 119.070 -0.018 0.000 2.490 477 H HA 0.326 4.903 4.556 0.036 0.000 0.230 477 H C -1.194 174.164 175.328 0.050 0.000 1.417 477 H CA -0.632 55.433 56.048 0.027 0.000 1.449 477 H CB 0.268 30.057 29.762 0.045 0.000 1.649 477 H HN 0.131 nan 8.280 nan 0.000 0.519 478 D N 1.112 121.550 120.400 0.063 0.000 2.382 478 D HA 0.467 5.128 4.640 0.035 0.000 0.245 478 D C 0.384 176.617 176.300 -0.112 0.000 1.120 478 D CA 0.890 54.878 54.000 -0.020 0.000 0.890 478 D CB 1.228 41.996 40.800 -0.053 0.000 1.201 478 D HN 0.714 nan 8.370 nan 0.000 0.433 479 G N 2.068 110.629 108.800 -0.398 0.000 2.523 479 G HA2 0.306 4.287 3.960 0.035 0.000 0.291 479 G HA3 0.306 4.287 3.960 0.035 0.000 0.291 479 G C -2.381 172.033 174.900 -0.810 0.000 1.450 479 G CA -0.888 43.724 45.100 -0.812 0.000 0.790 479 G HN 0.230 nan 8.290 nan 0.000 0.496 480 P HA -0.059 nan 4.420 nan 0.000 0.219 480 P C 1.270 178.424 177.300 -0.243 0.000 1.146 480 P CA 1.181 64.102 63.100 -0.300 0.000 0.808 480 P CB -0.122 31.487 31.700 -0.151 0.000 0.779 481 Y N -1.836 118.453 120.300 -0.018 0.000 2.574 481 Y HA 0.069 4.640 4.550 0.036 0.000 0.294 481 Y C 1.500 177.371 175.900 -0.050 0.000 1.142 481 Y CA 0.162 58.245 58.100 -0.029 0.000 1.314 481 Y CB -2.048 36.394 38.460 -0.029 0.000 0.991 481 Y HN -0.075 nan 8.280 nan 0.000 0.555 482 N N 0.310 118.998 118.700 -0.020 0.000 2.422 482 N HA -0.043 4.718 4.740 0.035 0.000 0.181 482 N C -0.521 174.933 175.510 -0.093 0.000 1.080 482 N CA 0.277 53.317 53.050 -0.016 0.000 0.893 482 N CB -0.195 38.250 38.487 -0.070 0.000 0.973 482 N HN 0.376 nan 8.380 nan 0.000 0.456 483 N N 1.209 119.838 118.700 -0.118 0.000 2.524 483 N HA 0.298 5.059 4.740 0.035 0.000 0.283 483 N C 0.299 175.731 175.510 -0.130 0.000 1.142 483 N CA -0.256 52.685 53.050 -0.182 0.000 0.984 483 N CB 1.693 40.076 38.487 -0.173 0.000 1.155 483 N HN 0.174 nan 8.380 nan 0.000 0.467 484 I N -2.798 117.658 120.570 -0.190 0.000 3.002 484 I HA 0.587 4.778 4.170 0.035 0.000 0.310 484 I C -0.270 175.867 176.117 0.034 0.000 1.087 484 I CA -1.252 60.012 61.300 -0.060 0.000 1.017 484 I CB 1.956 39.925 38.000 -0.053 0.000 1.226 484 I HN 0.061 nan 8.210 nan 0.000 0.443 485 K N 3.098 123.579 120.400 0.134 0.000 2.312 485 K HA 0.204 4.544 4.320 0.035 0.000 0.287 485 K C -0.467 176.309 176.600 0.292 0.000 1.062 485 K CA 0.119 56.558 56.287 0.253 0.000 0.934 485 K CB 0.321 32.995 32.500 0.291 0.000 1.027 485 K HN 0.692 nan 8.250 nan 0.000 0.478 486 N N 3.704 122.645 118.700 0.402 0.000 2.518 486 N HA 0.154 4.914 4.740 0.035 0.000 0.266 486 N C -1.114 174.570 175.510 0.290 0.000 1.196 486 N CA -0.076 53.169 53.050 0.325 0.000 0.947 486 N CB 0.362 39.003 38.487 0.255 0.000 1.098 486 N HN 0.339 nan 8.380 nan 0.000 0.450 487 W N 0.629 121.736 121.300 -0.321 0.000 2.671 487 W HA 0.263 4.944 4.660 0.034 0.000 0.360 487 W C -0.153 176.024 176.519 -0.570 0.000 1.128 487 W CA -0.867 56.155 57.345 -0.538 0.000 1.184 487 W CB 0.054 29.029 29.460 -0.808 0.000 1.415 487 W HN 0.439 nan 8.180 nan 0.000 0.604 488 D N 0.524 120.867 120.400 -0.094 0.000 2.483 488 D HA 0.085 4.746 4.640 0.035 0.000 0.220 488 D C 0.574 176.858 176.300 -0.025 0.000 1.173 488 D CA -0.131 53.852 54.000 -0.029 0.000 0.964 488 D CB -0.173 40.628 40.800 0.002 0.000 1.046 488 D HN 0.170 nan 8.370 nan 0.000 0.517 489 Y N 2.197 122.583 120.300 0.144 0.000 2.224 489 Y HA -0.118 4.452 4.550 0.034 0.000 0.289 489 Y C 2.492 178.401 175.900 0.015 0.000 1.146 489 Y CA 1.184 59.334 58.100 0.083 0.000 1.182 489 Y CB -0.478 37.909 38.460 -0.122 0.000 0.983 489 Y HN 0.496 nan 8.280 nan 0.000 0.524 490 A N 0.288 123.201 122.820 0.154 0.000 1.902 490 A HA -0.123 4.218 4.320 0.035 0.000 0.217 490 A C 2.564 180.179 177.584 0.051 0.000 1.181 490 A CA 1.754 53.844 52.037 0.088 0.000 0.623 490 A CB -1.481 17.580 19.000 0.102 0.000 0.818 490 A HN 0.468 nan 8.150 nan 0.000 0.443 491 G N -0.667 108.153 108.800 0.033 0.000 2.509 491 G HA2 -0.054 3.927 3.960 0.035 0.000 0.218 491 G HA3 -0.054 3.927 3.960 0.035 0.000 0.218 491 G C 1.348 176.202 174.900 -0.076 0.000 1.124 491 G CA 0.972 46.062 45.100 -0.017 0.000 0.776 491 G HN 0.443 nan 8.290 nan 0.000 0.547 492 L N 0.219 121.394 121.223 -0.080 0.000 2.191 492 L HA 0.055 4.416 4.340 0.035 0.000 0.212 492 L C 2.598 179.273 176.870 -0.325 0.000 1.103 492 L CA 1.258 55.948 54.840 -0.250 0.000 0.769 492 L CB -0.270 41.733 42.059 -0.093 0.000 0.908 492 L HN 0.079 nan 8.230 nan 0.000 0.438 493 M N -0.834 118.725 119.600 -0.069 0.000 2.080 493 M HA -0.174 4.327 4.480 0.035 0.000 0.260 493 M C 2.142 178.456 176.300 0.023 0.000 1.068 493 M CA 1.522 56.846 55.300 0.041 0.000 1.109 493 M CB -1.149 31.497 32.600 0.076 0.000 1.342 493 M HN 0.241 nan 8.290 nan 0.000 0.405 494 E N -0.178 120.012 120.200 -0.016 0.000 2.150 494 E HA -0.089 4.282 4.350 0.035 0.000 0.193 494 E C 2.309 178.896 176.600 -0.021 0.000 0.985 494 E CA 0.840 57.238 56.400 -0.004 0.000 0.814 494 E CB -0.480 29.213 29.700 -0.012 0.000 0.752 494 E HN 0.304 nan 8.360 nan 0.000 0.466 495 V N 1.011 120.858 119.914 -0.111 0.000 2.287 495 V HA -0.247 3.894 4.120 0.035 0.000 0.248 495 V C 2.105 178.209 176.094 0.016 0.000 1.053 495 V CA 1.655 63.877 62.300 -0.129 0.000 1.027 495 V CB -0.575 31.067 31.823 -0.303 0.000 0.646 495 V HN 0.126 nan 8.190 nan 0.000 0.447 496 F N 0.640 120.614 119.950 0.041 0.000 2.293 496 F HA -0.041 4.507 4.527 0.035 0.000 0.300 496 F C 2.284 178.109 175.800 0.041 0.000 1.086 496 F CA 0.646 58.672 58.000 0.042 0.000 1.375 496 F CB -1.207 37.827 39.000 0.056 0.000 1.045 496 F HN 0.224 nan 8.300 nan 0.000 0.516 497 N N 0.310 119.135 118.700 0.208 0.000 2.120 497 N HA -0.084 4.677 4.740 0.035 0.000 0.188 497 N C 1.825 177.399 175.510 0.107 0.000 1.024 497 N CA 1.447 54.576 53.050 0.133 0.000 0.852 497 N CB -0.774 37.767 38.487 0.090 0.000 1.003 497 N HN 0.280 nan 8.380 nan 0.000 0.424 498 G N 1.129 109.983 108.800 0.091 0.000 2.305 498 G HA2 -0.291 3.690 3.960 0.035 0.000 0.287 498 G HA3 -0.291 3.690 3.960 0.035 0.000 0.287 498 G C -0.278 174.648 174.900 0.043 0.000 1.036 498 G CA -0.038 45.104 45.100 0.069 0.000 0.887 498 G HN 0.280 nan 8.290 nan 0.000 0.505 499 N N 0.461 119.181 118.700 0.034 0.000 2.458 499 N HA 0.405 5.166 4.740 0.035 0.000 0.258 499 N C 1.358 176.868 175.510 -0.001 0.000 1.219 499 N CA 1.455 54.518 53.050 0.021 0.000 0.902 499 N CB 0.893 39.393 38.487 0.021 0.000 1.076 499 N HN 1.407 nan 8.380 nan 0.000 0.455 500 G N 0.192 108.987 108.800 -0.009 0.000 2.147 500 G HA2 -0.164 3.817 3.960 0.035 0.000 0.244 500 G HA3 -0.164 3.817 3.960 0.035 0.000 0.244 500 G C 0.466 175.325 174.900 -0.069 0.000 1.005 500 G CA 0.272 45.352 45.100 -0.033 0.000 0.713 500 G HN 0.889 nan 8.290 nan 0.000 0.515 501 G N -1.769 106.993 108.800 -0.062 0.000 3.217 501 G HA2 0.591 4.572 3.960 0.035 0.000 0.213 501 G HA3 0.591 4.572 3.960 0.035 0.000 0.213 501 G C 0.632 175.461 174.900 -0.119 0.000 1.294 501 G CA 0.003 45.021 45.100 -0.136 0.000 0.987 501 G HN 0.078 nan 8.290 nan 0.000 0.584 502 Y N 0.749 121.058 120.300 0.015 0.000 2.165 502 Y HA -0.017 4.554 4.550 0.035 0.000 0.286 502 Y C 1.711 177.621 175.900 0.016 0.000 1.155 502 Y CA 1.767 59.875 58.100 0.013 0.000 1.164 502 Y CB -0.118 38.349 38.460 0.011 0.000 0.978 502 Y HN 0.617 nan 8.280 nan 0.000 0.513 503 D N -1.899 118.603 120.400 0.171 0.000 2.831 503 D HA 0.532 5.193 4.640 0.035 0.000 0.240 503 D C -0.383 175.962 176.300 0.076 0.000 1.183 503 D CA -0.299 53.765 54.000 0.107 0.000 1.079 503 D CB 0.659 41.519 40.800 0.100 0.000 1.262 503 D HN 0.006 nan 8.370 nan 0.000 0.634 504 S N -2.605 113.137 115.700 0.069 0.000 2.705 504 S HA 0.844 5.335 4.470 0.035 0.000 0.280 504 S C -0.498 174.142 174.600 0.067 0.000 1.174 504 S CA -0.501 57.735 58.200 0.060 0.000 0.823 504 S CB 1.483 64.712 63.200 0.047 0.000 1.162 504 S HN 1.203 nan 8.310 nan 0.000 0.487 505 G N -1.139 107.700 108.800 0.066 0.000 2.703 505 G HA2 0.705 4.686 3.960 0.035 0.000 0.294 505 G HA3 0.705 4.686 3.960 0.035 0.000 0.294 505 G C -0.536 174.405 174.900 0.067 0.000 1.451 505 G CA -0.233 44.912 45.100 0.075 0.000 0.869 505 G HN 1.495 nan 8.290 nan 0.000 0.516 506 A N 0.316 123.177 122.820 0.068 0.000 2.631 506 A HA 0.711 5.052 4.320 0.035 0.000 0.294 506 A C 1.019 178.642 177.584 0.064 0.000 1.156 506 A CA 0.472 52.544 52.037 0.058 0.000 0.963 506 A CB -0.146 18.884 19.000 0.050 0.000 1.202 506 A HN 1.471 nan 8.150 nan 0.000 0.523 507 G N 0.037 108.885 108.800 0.081 0.000 2.539 507 G HA2 0.489 4.470 3.960 0.035 0.000 0.258 507 G HA3 0.489 4.470 3.960 0.035 0.000 0.258 507 G C -0.320 174.621 174.900 0.069 0.000 1.202 507 G CA -0.324 44.829 45.100 0.088 0.000 0.851 507 G HN 0.338 nan 8.290 nan 0.000 0.556 508 K N -0.194 120.241 120.400 0.057 0.000 2.427 508 K HA 0.544 4.885 4.320 0.035 0.000 0.252 508 K C -0.370 176.250 176.600 0.033 0.000 0.931 508 K CA -0.696 55.614 56.287 0.039 0.000 0.793 508 K CB 2.531 35.046 32.500 0.024 0.000 1.211 508 K HN 0.602 nan 8.250 nan 0.000 0.426 509 G N 3.174 111.993 108.800 0.032 0.000 2.487 509 G HA2 0.630 4.611 3.960 0.035 0.000 0.314 509 G HA3 0.630 4.611 3.960 0.035 0.000 0.314 509 G C -0.875 174.043 174.900 0.029 0.000 1.267 509 G CA -0.499 44.619 45.100 0.029 0.000 0.937 509 G HN 0.358 nan 8.290 nan 0.000 0.481 510 L N 1.227 122.463 121.223 0.022 0.000 2.354 510 L HA 0.622 4.983 4.340 0.035 0.000 0.264 510 L C -0.091 176.824 176.870 0.074 0.000 1.008 510 L CA -1.072 53.791 54.840 0.039 0.000 0.819 510 L CB 2.685 44.756 42.059 0.019 0.000 1.339 510 L HN 0.333 nan 8.230 nan 0.000 0.420 511 K N 1.162 121.630 120.400 0.114 0.000 2.203 511 K HA 0.854 5.195 4.320 0.035 0.000 0.251 511 K C -1.030 175.679 176.600 0.181 0.000 0.944 511 K CA -0.672 55.744 56.287 0.215 0.000 0.829 511 K CB 2.371 35.026 32.500 0.260 0.000 1.125 511 K HN 0.664 nan 8.250 nan 0.000 0.430 512 A N 2.342 125.316 122.820 0.257 0.000 2.414 512 A HA 0.318 4.659 4.320 0.035 0.000 0.286 512 A C -0.342 177.387 177.584 0.242 0.000 1.073 512 A CA -0.715 51.435 52.037 0.189 0.000 0.727 512 A CB 0.724 19.815 19.000 0.151 0.000 1.215 512 A HN 0.818 nan 8.150 nan 0.000 0.430 513 K N 0.801 121.281 120.400 0.133 0.000 2.402 513 K HA 0.167 4.508 4.320 0.035 0.000 0.203 513 K C 0.327 176.965 176.600 0.063 0.000 1.077 513 K CA 0.861 57.204 56.287 0.094 0.000 1.051 513 K CB 1.014 33.488 32.500 -0.044 0.000 0.907 513 K HN 0.831 nan 8.250 nan 0.000 0.554 514 T N -4.257 110.332 114.554 0.060 0.000 2.883 514 T HA 0.366 4.737 4.350 0.035 0.000 0.296 514 T C 1.158 175.889 174.700 0.052 0.000 1.117 514 T CA -0.498 61.628 62.100 0.044 0.000 1.006 514 T CB 1.752 70.635 68.868 0.026 0.000 1.191 514 T HN -0.012 nan 8.240 nan 0.000 0.508 515 G N 0.184 109.008 108.800 0.041 0.000 2.442 515 G HA2 0.046 4.027 3.960 0.035 0.000 0.219 515 G HA3 0.046 4.027 3.960 0.035 0.000 0.219 515 G C 1.462 176.388 174.900 0.043 0.000 1.141 515 G CA 0.870 45.994 45.100 0.041 0.000 0.763 515 G HN 1.140 nan 8.290 nan 0.000 0.554 516 G N 0.489 109.310 108.800 0.035 0.000 2.418 516 G HA2 -0.112 3.869 3.960 0.035 0.000 0.217 516 G HA3 -0.112 3.869 3.960 0.035 0.000 0.217 516 G C 1.619 176.543 174.900 0.041 0.000 1.158 516 G CA 1.032 46.152 45.100 0.033 0.000 0.771 516 G HN 0.523 nan 8.290 nan 0.000 0.545 517 E N -0.381 119.846 120.200 0.045 0.000 2.106 517 E HA -0.070 4.301 4.350 0.035 0.000 0.192 517 E C 2.364 179.006 176.600 0.069 0.000 0.984 517 E CA 0.549 56.980 56.400 0.052 0.000 0.806 517 E CB -0.140 29.592 29.700 0.053 0.000 0.750 517 E HN 0.329 nan 8.360 nan 0.000 0.458 518 L N 1.047 122.320 121.223 0.083 0.000 2.046 518 L HA -0.126 4.235 4.340 0.035 0.000 0.208 518 L C 2.204 179.138 176.870 0.106 0.000 1.077 518 L CA 1.984 56.891 54.840 0.111 0.000 0.747 518 L CB -0.654 41.477 42.059 0.120 0.000 0.896 518 L HN 0.033 nan 8.230 nan 0.000 0.432 519 A N -0.829 122.038 122.820 0.079 0.000 1.908 519 A HA -0.186 4.155 4.320 0.035 0.000 0.218 519 A C 2.132 179.754 177.584 0.063 0.000 1.181 519 A CA 1.739 53.818 52.037 0.070 0.000 0.627 519 A CB -0.562 18.468 19.000 0.051 0.000 0.818 519 A HN 0.533 nan 8.150 nan 0.000 0.445 520 E N -0.008 120.224 120.200 0.053 0.000 2.047 520 E HA -0.109 4.262 4.350 0.035 0.000 0.191 520 E C 2.375 179.001 176.600 0.045 0.000 0.987 520 E CA 1.271 57.697 56.400 0.044 0.000 0.799 520 E CB -0.803 28.919 29.700 0.036 0.000 0.752 520 E HN 0.567 nan 8.360 nan 0.000 0.449 521 A N 1.339 124.190 122.820 0.051 0.000 1.908 521 A HA -0.164 4.177 4.320 0.035 0.000 0.218 521 A C 2.373 179.977 177.584 0.033 0.000 1.181 521 A CA 1.258 53.318 52.037 0.038 0.000 0.627 521 A CB -0.737 18.289 19.000 0.043 0.000 0.818 521 A HN 0.190 nan 8.150 nan 0.000 0.445 522 I N -0.599 120.015 120.570 0.073 0.000 2.226 522 I HA -0.286 3.905 4.170 0.035 0.000 0.245 522 I C 2.493 178.647 176.117 0.062 0.000 1.100 522 I CA 1.572 62.928 61.300 0.093 0.000 1.374 522 I CB -0.255 37.845 38.000 0.167 0.000 1.057 522 I HN 0.321 nan 8.210 nan 0.000 0.413 523 K N 0.265 120.697 120.400 0.053 0.000 2.057 523 K HA -0.124 4.217 4.320 0.035 0.000 0.207 523 K C 2.075 178.693 176.600 0.030 0.000 1.049 523 K CA 1.226 57.538 56.287 0.041 0.000 0.931 523 K CB -0.197 32.325 32.500 0.037 0.000 0.714 523 K HN 0.161 nan 8.250 nan 0.000 0.440 524 V N 1.428 121.357 119.914 0.025 0.000 2.407 524 V HA -0.260 3.881 4.120 0.035 0.000 0.248 524 V C 2.347 178.448 176.094 0.011 0.000 1.055 524 V CA 2.021 64.331 62.300 0.018 0.000 1.049 524 V CB -0.656 31.176 31.823 0.015 0.000 0.662 524 V HN 0.350 nan 8.190 nan 0.000 0.455 525 A N -0.263 122.558 122.820 0.001 0.000 1.898 525 A HA -0.114 4.227 4.320 0.035 0.000 0.216 525 A C 2.191 179.779 177.584 0.007 0.000 1.181 525 A CA 1.575 53.603 52.037 -0.015 0.000 0.620 525 A CB -0.492 18.470 19.000 -0.063 0.000 0.819 525 A HN 0.498 nan 8.150 nan 0.000 0.442 526 L N -0.895 120.341 121.223 0.023 0.000 2.131 526 L HA -0.158 4.203 4.340 0.035 0.000 0.210 526 L C 2.875 179.761 176.870 0.028 0.000 1.092 526 L CA 0.955 55.814 54.840 0.032 0.000 0.759 526 L CB -0.359 41.725 42.059 0.042 0.000 0.903 526 L HN 0.444 nan 8.230 nan 0.000 0.435 527 A N -0.897 121.937 122.820 0.024 0.000 2.123 527 A HA -0.070 4.271 4.320 0.035 0.000 0.214 527 A C 1.082 178.679 177.584 0.023 0.000 1.152 527 A CA 0.242 52.293 52.037 0.023 0.000 0.728 527 A CB -0.409 18.604 19.000 0.022 0.000 0.814 527 A HN 0.338 nan 8.150 nan 0.000 0.464 528 N N 1.233 119.946 118.700 0.022 0.000 2.415 528 N HA 0.095 4.856 4.740 0.035 0.000 0.250 528 N C 0.883 176.410 175.510 0.028 0.000 1.127 528 N CA 0.875 53.940 53.050 0.024 0.000 0.945 528 N CB 0.629 39.129 38.487 0.021 0.000 1.196 528 N HN 0.296 nan 8.380 nan 0.000 0.499 529 T N -1.380 113.192 114.554 0.030 0.000 3.069 529 T HA 0.174 4.545 4.350 0.035 0.000 0.252 529 T C 0.349 175.071 174.700 0.037 0.000 1.053 529 T CA 0.045 62.164 62.100 0.032 0.000 0.964 529 T CB 0.244 69.129 68.868 0.028 0.000 1.005 529 T HN 0.189 nan 8.240 nan 0.000 0.532 530 D N 1.072 121.496 120.400 0.039 0.000 2.369 530 D HA 0.379 5.040 4.640 0.035 0.000 0.211 530 D C 0.949 177.281 176.300 0.053 0.000 1.077 530 D CA 0.320 54.346 54.000 0.043 0.000 0.842 530 D CB 1.051 41.874 40.800 0.040 0.000 0.947 530 D HN 0.642 nan 8.370 nan 0.000 0.509 531 G N 0.801 109.635 108.800 0.056 0.000 2.451 531 G HA2 0.331 4.312 3.960 0.035 0.000 0.292 531 G HA3 0.331 4.312 3.960 0.035 0.000 0.292 531 G C -3.137 171.803 174.900 0.067 0.000 1.427 531 G CA -0.926 44.216 45.100 0.069 0.000 0.792 531 G HN -0.299 nan 8.290 nan 0.000 0.498 532 P HA 0.375 nan 4.420 nan 0.000 0.274 532 P C -0.598 176.733 177.300 0.052 0.000 1.237 532 P CA 0.144 63.288 63.100 0.074 0.000 0.793 532 P CB 1.321 33.087 31.700 0.108 0.000 0.977 533 T N 2.467 117.029 114.554 0.012 0.000 2.847 533 T HA 0.398 4.769 4.350 0.035 0.000 0.291 533 T C -0.278 174.378 174.700 -0.074 0.000 0.998 533 T CA -0.413 61.673 62.100 -0.023 0.000 0.967 533 T CB 0.570 69.408 68.868 -0.050 0.000 0.954 533 T HN 0.288 nan 8.240 nan 0.000 0.441 534 L N 5.158 126.353 121.223 -0.047 0.000 2.272 534 L HA 0.626 4.987 4.340 0.035 0.000 0.289 534 L C -0.956 175.839 176.870 -0.124 0.000 1.032 534 L CA -0.776 54.008 54.840 -0.094 0.000 0.810 534 L CB 0.381 42.419 42.059 -0.035 0.000 1.205 534 L HN 0.644 nan 8.230 nan 0.000 0.422 535 I N 5.107 125.550 120.570 -0.212 0.000 2.330 535 I HA 0.233 4.424 4.170 0.035 0.000 0.286 535 I C 0.014 176.065 176.117 -0.111 0.000 1.025 535 I CA -0.327 60.882 61.300 -0.151 0.000 1.197 535 I CB 1.411 39.276 38.000 -0.225 0.000 1.358 535 I HN 0.616 nan 8.210 nan 0.000 0.467 536 E N 6.330 126.489 120.200 -0.070 0.000 2.070 536 E HA 0.220 4.591 4.350 0.035 0.000 0.282 536 E C -1.130 175.389 176.600 -0.135 0.000 1.104 536 E CA -0.550 55.754 56.400 -0.160 0.000 0.876 536 E CB 0.613 30.242 29.700 -0.118 0.000 1.055 536 E HN 0.618 nan 8.360 nan 0.000 0.401 537 C N 6.085 125.290 119.300 -0.157 0.000 2.265 537 C HA 0.357 4.837 4.460 0.035 0.000 0.332 537 C C -0.387 174.540 174.990 -0.105 0.000 1.248 537 C CA -0.807 58.201 59.018 -0.017 0.000 1.727 537 C CB -1.073 26.700 27.740 0.056 0.000 2.348 537 C HN 0.596 nan 8.230 nan 0.000 0.519 538 F N 4.993 124.964 119.950 0.035 0.000 2.391 538 F HA 0.618 5.166 4.527 0.035 0.000 0.359 538 F C 0.633 176.447 175.800 0.023 0.000 1.122 538 F CA -0.492 57.528 58.000 0.032 0.000 1.120 538 F CB 0.419 39.437 39.000 0.030 0.000 1.142 538 F HN 0.495 nan 8.300 nan 0.000 0.483 539 I N -0.281 120.380 120.570 0.151 0.000 2.934 539 I HA 0.924 5.115 4.170 0.035 0.000 0.306 539 I C 0.195 176.350 176.117 0.062 0.000 1.110 539 I CA -1.188 60.164 61.300 0.087 0.000 1.019 539 I CB 1.813 39.839 38.000 0.044 0.000 1.227 539 I HN 0.550 nan 8.210 nan 0.000 0.434 540 G N 2.667 111.476 108.800 0.015 0.000 2.634 540 G HA2 0.401 4.382 3.960 0.035 0.000 0.255 540 G HA3 0.401 4.382 3.960 0.035 0.000 0.255 540 G C -0.125 174.698 174.900 -0.129 0.000 1.205 540 G CA -0.859 44.223 45.100 -0.030 0.000 0.884 540 G HN 0.799 nan 8.290 nan 0.000 0.549 541 R N -0.340 120.030 120.500 -0.217 0.000 2.541 541 R HA 0.329 4.690 4.340 0.035 0.000 0.263 541 R C 0.031 175.887 176.300 -0.740 0.000 1.112 541 R CA -0.477 55.256 56.100 -0.612 0.000 1.170 541 R CB 0.499 30.529 30.300 -0.449 0.000 1.167 541 R HN 0.698 nan 8.270 nan 0.000 0.582 542 E N -0.256 119.063 120.200 -1.468 0.000 2.494 542 E HA -0.228 4.143 4.350 0.035 0.000 0.249 542 E C -0.840 175.573 176.600 -0.313 0.000 1.184 542 E CA 1.064 57.064 56.400 -0.667 0.000 0.727 542 E CB -0.778 28.767 29.700 -0.259 0.000 1.281 542 E HN 0.499 nan 8.360 nan 0.000 0.405 543 D N 0.640 120.862 120.400 -0.298 0.000 2.462 543 D HA 0.319 4.979 4.640 0.035 0.000 0.249 543 D C -0.497 175.793 176.300 -0.017 0.000 1.117 543 D CA -0.416 53.520 54.000 -0.108 0.000 0.900 543 D CB 0.130 40.876 40.800 -0.089 0.000 1.039 543 D HN 0.266 nan 8.370 nan 0.000 0.516 544 C N 0.721 120.034 119.300 0.021 0.000 3.318 544 C HA 0.883 5.364 4.460 0.035 0.000 0.329 544 C C 0.645 175.639 174.990 0.006 0.000 1.449 544 C CA -0.672 58.375 59.018 0.047 0.000 1.397 544 C CB 0.749 28.550 27.740 0.102 0.000 1.810 544 C HN 0.517 nan 8.230 nan 0.000 0.449 545 T N -1.196 113.352 114.554 -0.010 0.000 2.856 545 T HA 0.250 4.621 4.350 0.035 0.000 0.306 545 T C 0.640 175.283 174.700 -0.094 0.000 1.062 545 T CA 0.367 62.445 62.100 -0.036 0.000 1.083 545 T CB 0.385 69.248 68.868 -0.008 0.000 0.984 545 T HN 0.818 nan 8.240 nan 0.000 0.542 546 E N 0.794 120.948 120.200 -0.076 0.000 2.107 546 E HA -0.115 4.256 4.350 0.035 0.000 0.191 546 E C 2.108 178.619 176.600 -0.149 0.000 0.982 546 E CA 1.086 57.434 56.400 -0.086 0.000 0.809 546 E CB -0.046 29.623 29.700 -0.051 0.000 0.756 546 E HN 0.777 nan 8.360 nan 0.000 0.459 547 E N 0.963 121.055 120.200 -0.181 0.000 2.058 547 E HA -0.208 4.163 4.350 0.035 0.000 0.194 547 E C 1.956 178.181 176.600 -0.624 0.000 0.997 547 E CA 0.724 56.960 56.400 -0.274 0.000 0.801 547 E CB -0.191 29.458 29.700 -0.085 0.000 0.746 547 E HN 0.098 nan 8.360 nan 0.000 0.450 548 L N 0.315 120.945 121.223 -0.989 0.000 2.042 548 L HA -0.184 4.177 4.340 0.035 0.000 0.210 548 L C 2.034 178.683 176.870 -0.369 0.000 1.076 548 L CA 1.538 55.718 54.840 -1.100 0.000 0.749 548 L CB -0.429 41.191 42.059 -0.731 0.000 0.893 548 L HN 0.032 nan 8.230 nan 0.000 0.432 549 V N -0.276 119.493 119.914 -0.240 0.000 2.307 549 V HA -0.280 3.861 4.120 0.035 0.000 0.245 549 V C 2.613 178.643 176.094 -0.107 0.000 1.045 549 V CA 2.149 64.376 62.300 -0.122 0.000 1.024 549 V CB -0.705 31.069 31.823 -0.080 0.000 0.651 549 V HN 0.454 nan 8.190 nan 0.000 0.449 550 K N -1.173 119.160 120.400 -0.112 0.000 2.002 550 K HA -0.253 4.087 4.320 0.035 0.000 0.209 550 K C 1.999 178.550 176.600 -0.081 0.000 1.048 550 K CA 2.175 58.411 56.287 -0.085 0.000 0.930 550 K CB -0.364 32.094 32.500 -0.071 0.000 0.714 550 K HN 0.617 nan 8.250 nan 0.000 0.438 551 W N 1.366 122.482 121.300 -0.307 0.000 2.358 551 W HA -0.119 4.561 4.660 0.034 0.000 0.303 551 W C 1.940 178.315 176.519 -0.239 0.000 1.208 551 W CA 1.900 59.054 57.345 -0.318 0.000 1.274 551 W CB -0.606 28.592 29.460 -0.437 0.000 1.138 551 W HN 0.094 nan 8.180 nan 0.000 0.515 552 G N 0.784 109.515 108.800 -0.115 0.000 2.422 552 G HA2 -0.282 3.699 3.960 0.035 0.000 0.218 552 G HA3 -0.282 3.699 3.960 0.035 0.000 0.218 552 G C 1.516 176.218 174.900 -0.331 0.000 1.146 552 G CA 1.174 46.099 45.100 -0.293 0.000 0.769 552 G HN 0.308 nan 8.290 nan 0.000 0.547 553 K N -0.030 120.238 120.400 -0.221 0.000 2.103 553 K HA 0.027 4.368 4.320 0.035 0.000 0.204 553 K C 2.659 179.139 176.600 -0.200 0.000 1.052 553 K CA 0.375 56.560 56.287 -0.170 0.000 0.945 553 K CB -0.124 32.310 32.500 -0.110 0.000 0.722 553 K HN 0.065 nan 8.250 nan 0.000 0.443 554 R N 0.909 121.252 120.500 -0.261 0.000 2.081 554 R HA -0.059 4.302 4.340 0.035 0.000 0.235 554 R C 2.369 178.485 176.300 -0.306 0.000 1.131 554 R CA 0.897 56.849 56.100 -0.246 0.000 0.960 554 R CB -0.926 29.223 30.300 -0.253 0.000 0.856 554 R HN 0.048 nan 8.270 nan 0.000 0.436 555 V N 1.240 120.833 119.914 -0.535 0.000 2.427 555 V HA -0.174 3.967 4.120 0.035 0.000 0.248 555 V C 2.535 178.470 176.094 -0.264 0.000 1.051 555 V CA 1.701 63.695 62.300 -0.511 0.000 1.048 555 V CB -0.813 30.434 31.823 -0.960 0.000 0.666 555 V HN 0.301 nan 8.190 nan 0.000 0.456 556 A N 0.151 122.826 122.820 -0.240 0.000 1.902 556 A HA -0.111 4.230 4.320 0.035 0.000 0.217 556 A C 2.446 179.998 177.584 -0.054 0.000 1.181 556 A CA 2.030 54.001 52.037 -0.109 0.000 0.623 556 A CB -0.789 18.165 19.000 -0.077 0.000 0.818 556 A HN 0.554 nan 8.150 nan 0.000 0.443 557 A N -0.090 122.690 122.820 -0.067 0.000 1.908 557 A HA 0.114 4.455 4.320 0.035 0.000 0.218 557 A C 2.514 180.103 177.584 0.009 0.000 1.181 557 A CA 2.267 54.289 52.037 -0.025 0.000 0.627 557 A CB -1.037 17.944 19.000 -0.033 0.000 0.818 557 A HN 1.060 nan 8.150 nan 0.000 0.445 558 A N 0.175 123.002 122.820 0.011 0.000 1.877 558 A HA -0.214 4.127 4.320 0.035 0.000 0.216 558 A C 1.901 179.548 177.584 0.105 0.000 1.186 558 A CA 1.655 53.751 52.037 0.098 0.000 0.620 558 A CB -0.909 18.158 19.000 0.113 0.000 0.822 558 A HN 0.721 nan 8.150 nan 0.000 0.443 559 N N 0.085 118.818 118.700 0.055 0.000 2.205 559 N HA -0.140 4.621 4.740 0.035 0.000 0.186 559 N C 1.570 177.107 175.510 0.044 0.000 1.015 559 N CA 1.419 54.502 53.050 0.055 0.000 0.862 559 N CB -0.089 38.410 38.487 0.021 0.000 0.986 559 N HN 0.630 nan 8.380 nan 0.000 0.429 560 S N 0.744 116.466 115.700 0.037 0.000 2.540 560 S HA 0.058 4.549 4.470 0.035 0.000 0.218 560 S C 0.504 175.124 174.600 0.034 0.000 0.977 560 S CA -0.696 57.524 58.200 0.035 0.000 0.918 560 S CB -0.022 63.203 63.200 0.042 0.000 0.806 560 S HN 0.235 nan 8.310 nan 0.000 0.496 561 R N 2.501 123.026 120.500 0.041 0.000 2.585 561 R HA 0.138 4.498 4.340 0.035 0.000 0.275 561 R C 0.018 176.334 176.300 0.025 0.000 1.018 561 R CA -0.369 55.752 56.100 0.035 0.000 1.072 561 R CB 0.076 30.403 30.300 0.046 0.000 0.953 561 R HN 0.437 nan 8.270 nan 0.000 0.419 562 K N 2.895 123.306 120.400 0.017 0.000 2.230 562 K HA 0.255 4.596 4.320 0.035 0.000 0.253 562 K C -2.107 174.498 176.600 0.008 0.000 1.008 562 K CA -1.375 54.919 56.287 0.012 0.000 0.910 562 K CB -0.137 32.368 32.500 0.008 0.000 0.994 562 K HN 0.386 nan 8.250 nan 0.000 0.495 563 P HA 0.014 nan 4.420 nan 0.000 0.268 563 P C -0.925 176.373 177.300 -0.004 0.000 1.205 563 P CA -0.444 62.656 63.100 -0.000 0.000 0.771 563 P CB 0.673 32.373 31.700 -0.001 0.000 0.858 564 V N 3.134 123.043 119.914 -0.009 0.000 2.644 564 V HA 0.228 4.369 4.120 0.035 0.000 0.295 564 V C 0.610 176.696 176.094 -0.012 0.000 1.053 564 V CA -0.604 61.688 62.300 -0.012 0.000 0.987 564 V CB 1.285 33.097 31.823 -0.018 0.000 1.006 564 V HN 0.589 nan 8.190 nan 0.000 0.472 565 N N 3.100 121.794 118.700 -0.011 0.000 2.421 565 N HA 0.294 5.055 4.740 0.035 0.000 0.285 565 N C -0.373 175.130 175.510 -0.012 0.000 1.027 565 N CA -0.870 52.173 53.050 -0.010 0.000 0.918 565 N CB 0.982 39.465 38.487 -0.008 0.000 1.152 565 N HN 0.599 nan 8.380 nan 0.000 0.485 566 K N 0.000 120.393 120.400 -0.012 0.000 2.780 566 K HA 0.000 4.341 4.320 0.035 0.000 0.191 566 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 566 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543