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_Z 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 0.000 174.507 174.600 -0.156 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.215 63.200 0.024 0.000 0.593 3 Y N 1.096 121.424 120.300 0.046 0.000 2.457 3 Y HA 0.745 5.295 4.550 0.000 0.000 0.333 3 Y C 1.162 177.099 175.900 0.063 0.000 1.119 3 Y CA 0.076 58.217 58.100 0.067 0.000 1.143 3 Y CB 2.187 40.721 38.460 0.124 0.000 1.230 3 Y HN 1.020 nan 8.280 nan 0.000 0.469 4 T N -2.825 111.857 114.554 0.213 0.000 2.949 4 T HA 0.361 4.711 4.350 0.000 0.000 0.287 4 T C 0.820 175.617 174.700 0.162 0.000 1.034 4 T CA -0.755 61.426 62.100 0.135 0.000 1.018 4 T CB 1.041 69.953 68.868 0.074 0.000 1.135 4 T HN 0.342 nan 8.240 nan 0.000 0.532 5 V N 1.535 121.496 119.914 0.079 0.000 2.278 5 V HA -0.109 4.012 4.120 0.000 0.000 0.251 5 V C 2.862 179.009 176.094 0.088 0.000 1.062 5 V CA 2.664 64.989 62.300 0.042 0.000 1.038 5 V CB -1.494 30.325 31.823 -0.006 0.000 0.646 5 V HN 1.111 nan 8.190 nan 0.000 0.447 6 G N -0.178 108.666 108.800 0.075 0.000 2.402 6 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 6 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 6 G C 1.741 176.695 174.900 0.091 0.000 1.162 6 G CA 1.514 46.650 45.100 0.060 0.000 0.777 6 G HN 0.591 nan 8.290 nan 0.000 0.539 7 T N -2.721 111.917 114.554 0.140 0.000 3.023 7 T HA -0.051 4.299 4.350 0.000 0.000 0.266 7 T C 2.065 176.959 174.700 0.323 0.000 1.093 7 T CA 1.005 63.213 62.100 0.180 0.000 1.129 7 T CB -0.336 68.598 68.868 0.110 0.000 0.899 7 T HN 0.253 nan 8.240 nan 0.000 0.491 8 Y N 1.725 122.144 120.300 0.198 0.000 2.145 8 Y HA 0.036 4.586 4.550 0.000 0.000 0.286 8 Y C 2.175 178.065 175.900 -0.018 0.000 1.145 8 Y CA 1.205 59.329 58.100 0.040 0.000 1.148 8 Y CB -0.603 37.844 38.460 -0.022 0.000 0.981 8 Y HN 0.218 nan 8.280 nan 0.000 0.507 9 L N 0.655 122.023 121.223 0.242 0.000 2.042 9 L HA -0.141 4.199 4.340 0.000 0.000 0.210 9 L C 2.407 179.272 176.870 -0.008 0.000 1.076 9 L CA 2.255 57.154 54.840 0.099 0.000 0.749 9 L CB -1.406 40.676 42.059 0.038 0.000 0.893 9 L HN 0.263 nan 8.230 nan 0.000 0.432 10 A N -0.772 122.045 122.820 -0.006 0.000 1.902 10 A HA -0.259 4.061 4.320 0.000 0.000 0.217 10 A C 2.262 179.829 177.584 -0.029 0.000 1.181 10 A CA 1.778 53.791 52.037 -0.041 0.000 0.623 10 A CB -0.777 18.215 19.000 -0.014 0.000 0.818 10 A HN 0.565 nan 8.150 nan 0.000 0.443 11 E N -0.087 120.104 120.200 -0.016 0.000 2.077 11 E HA -0.176 4.174 4.350 0.000 0.000 0.193 11 E C 2.171 178.699 176.600 -0.119 0.000 0.989 11 E CA 1.277 57.645 56.400 -0.053 0.000 0.800 11 E CB -0.173 29.481 29.700 -0.078 0.000 0.746 11 E HN 0.370 nan 8.360 nan 0.000 0.452 12 R N 0.110 120.503 120.500 -0.178 0.000 2.081 12 R HA -0.061 4.279 4.340 0.000 0.000 0.235 12 R C 2.530 178.783 176.300 -0.077 0.000 1.131 12 R CA 1.111 57.120 56.100 -0.152 0.000 0.960 12 R CB -0.983 29.234 30.300 -0.138 0.000 0.856 12 R HN 0.341 nan 8.270 nan 0.000 0.436 13 L N 0.125 121.313 121.223 -0.058 0.000 2.046 13 L HA -0.148 4.192 4.340 0.000 0.000 0.208 13 L C 2.463 179.335 176.870 0.002 0.000 1.077 13 L CA 0.983 55.806 54.840 -0.029 0.000 0.747 13 L CB -0.559 41.471 42.059 -0.049 0.000 0.896 13 L HN -0.055 nan 8.230 nan 0.000 0.432 14 V N -0.421 119.488 119.914 -0.008 0.000 2.343 14 V HA -0.296 3.824 4.120 0.000 0.000 0.247 14 V C 2.449 178.558 176.094 0.025 0.000 1.051 14 V CA 1.640 63.945 62.300 0.008 0.000 1.036 14 V CB -0.486 31.335 31.823 -0.003 0.000 0.654 14 V HN 0.502 nan 8.190 nan 0.000 0.451 15 Q N -0.209 119.599 119.800 0.013 0.000 2.170 15 Q HA -0.138 4.203 4.340 0.000 0.000 0.203 15 Q C 2.097 178.191 176.000 0.157 0.000 0.976 15 Q CA 1.885 57.719 55.803 0.051 0.000 0.858 15 Q CB -0.241 28.500 28.738 0.006 0.000 0.907 15 Q HN 0.868 nan 8.270 nan 0.000 0.433 16 I N -4.227 116.418 120.570 0.124 0.000 3.564 16 I HA 0.275 4.445 4.170 0.000 0.000 0.294 16 I C 0.938 177.209 176.117 0.257 0.000 1.289 16 I CA 0.805 62.251 61.300 0.243 0.000 1.325 16 I CB 0.057 38.063 38.000 0.010 0.000 1.039 16 I HN 0.187 nan 8.210 nan 0.000 0.474 17 G N 1.368 110.259 108.800 0.151 0.000 2.163 17 G HA2 -0.169 3.791 3.960 0.000 0.000 0.213 17 G HA3 -0.169 3.791 3.960 0.000 0.000 0.213 17 G C -0.238 174.734 174.900 0.120 0.000 0.991 17 G CA -0.360 44.805 45.100 0.109 0.000 0.653 17 G HN 0.221 nan 8.290 nan 0.000 0.518 18 L N 0.728 122.033 121.223 0.137 0.000 2.410 18 L HA 0.460 4.800 4.340 0.000 0.000 0.273 18 L C 1.435 178.372 176.870 0.113 0.000 1.152 18 L CA 0.360 55.315 54.840 0.192 0.000 0.855 18 L CB 1.042 43.187 42.059 0.143 0.000 1.129 18 L HN 0.005 nan 8.230 nan 0.000 0.463 19 K N 1.967 122.467 120.400 0.166 0.000 2.355 19 K HA 0.243 4.563 4.320 0.000 0.000 0.198 19 K C -0.331 175.972 176.600 -0.495 0.000 1.039 19 K CA 0.123 56.349 56.287 -0.102 0.000 1.075 19 K CB 0.345 32.807 32.500 -0.063 0.000 0.870 19 K HN 0.608 nan 8.250 nan 0.000 0.540 20 H N -0.454 118.528 119.070 -0.148 0.000 3.012 20 H HA 0.350 4.906 4.556 0.000 0.000 0.367 20 H C -0.413 174.579 175.328 -0.560 0.000 1.211 20 H CA -0.951 54.799 56.048 -0.496 0.000 1.139 20 H CB 1.356 30.656 29.762 -0.770 0.000 1.838 20 H HN 0.047 nan 8.280 nan 0.000 0.550 21 H N 0.271 119.049 119.070 -0.487 0.000 2.821 21 H HA 0.472 5.029 4.556 0.000 0.000 0.373 21 H C -1.557 173.443 175.328 -0.547 0.000 1.165 21 H CA -0.923 54.885 56.048 -0.399 0.000 1.154 21 H CB 1.287 30.947 29.762 -0.170 0.000 1.765 21 H HN 0.351 nan 8.280 nan 0.000 0.549 22 F N 0.736 120.636 119.950 -0.084 0.000 2.450 22 F HA 0.683 5.210 4.527 0.000 0.000 0.332 22 F C 0.282 176.097 175.800 0.025 0.000 1.093 22 F CA -0.389 57.560 58.000 -0.085 0.000 1.003 22 F CB 2.108 41.085 39.000 -0.039 0.000 1.151 22 F HN 0.852 nan 8.300 nan 0.000 0.474 23 A N 1.623 124.552 122.820 0.182 0.000 2.549 23 A HA 0.812 5.132 4.320 0.000 0.000 0.297 23 A C -1.905 175.837 177.584 0.263 0.000 1.061 23 A CA -0.706 51.462 52.037 0.219 0.000 0.690 23 A CB 1.562 20.704 19.000 0.238 0.000 1.287 23 A HN 0.491 nan 8.150 nan 0.000 0.402 24 V N 1.766 121.795 119.914 0.191 0.000 2.443 24 V HA 0.627 4.747 4.120 0.000 0.000 0.293 24 V C 0.697 176.853 176.094 0.103 0.000 1.021 24 V CA -0.327 62.058 62.300 0.142 0.000 0.848 24 V CB 1.159 33.031 31.823 0.082 0.000 0.998 24 V HN 1.427 nan 8.190 nan 0.000 0.424 25 A N 3.715 126.580 122.820 0.076 0.000 2.462 25 A HA 0.761 5.081 4.320 0.000 0.000 0.243 25 A C 0.647 178.242 177.584 0.019 0.000 1.076 25 A CA 0.685 52.746 52.037 0.040 0.000 0.773 25 A CB 0.355 19.343 19.000 -0.021 0.000 1.010 25 A HN 1.337 nan 8.150 nan 0.000 0.493 26 G N 0.292 109.107 108.800 0.026 0.000 2.677 26 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 26 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 26 G C -0.066 174.843 174.900 0.016 0.000 1.435 26 G CA 0.199 45.304 45.100 0.009 0.000 0.826 26 G HN 0.669 nan 8.290 nan 0.000 0.491 27 D N -0.979 119.408 120.400 -0.020 0.000 2.350 27 D HA -0.115 4.525 4.640 0.000 0.000 0.216 27 D C 0.842 177.067 176.300 -0.126 0.000 0.968 27 D CA 0.998 54.942 54.000 -0.092 0.000 0.894 27 D CB -0.035 40.676 40.800 -0.148 0.000 0.909 27 D HN 0.334 nan 8.370 nan 0.000 0.520 28 Y N 0.582 120.932 120.300 0.085 0.000 2.466 28 Y HA 0.124 4.675 4.550 0.000 0.000 0.272 28 Y C 1.146 177.075 175.900 0.048 0.000 1.169 28 Y CA 0.356 58.496 58.100 0.067 0.000 1.285 28 Y CB -0.081 38.434 38.460 0.092 0.000 1.078 28 Y HN 0.153 nan 8.280 nan 0.000 0.523 29 N N -1.563 117.232 118.700 0.159 0.000 2.143 29 N HA 0.045 4.785 4.740 0.000 0.000 0.229 29 N C 0.836 176.394 175.510 0.079 0.000 1.294 29 N CA 0.142 53.259 53.050 0.111 0.000 0.883 29 N CB -0.843 37.706 38.487 0.103 0.000 1.148 29 N HN 0.234 nan 8.380 nan 0.000 0.511 30 L N -0.031 121.228 121.223 0.061 0.000 2.017 30 L HA -0.061 4.279 4.340 0.000 0.000 0.208 30 L C 1.892 178.789 176.870 0.045 0.000 1.073 30 L CA 1.143 56.009 54.840 0.044 0.000 0.745 30 L CB -0.418 41.653 42.059 0.018 0.000 0.894 30 L HN 0.024 nan 8.230 nan 0.000 0.432 31 V N -0.120 119.820 119.914 0.043 0.000 2.358 31 V HA -0.267 3.853 4.120 0.000 0.000 0.246 31 V C 2.402 178.521 176.094 0.041 0.000 1.047 31 V CA 1.426 63.749 62.300 0.038 0.000 1.035 31 V CB -0.392 31.453 31.823 0.036 0.000 0.658 31 V HN 0.306 nan 8.190 nan 0.000 0.452 32 L N -0.090 121.160 121.223 0.046 0.000 2.013 32 L HA -0.186 4.154 4.340 0.000 0.000 0.212 32 L C 2.223 179.118 176.870 0.042 0.000 1.073 32 L CA 1.978 56.840 54.840 0.037 0.000 0.753 32 L CB -0.639 41.441 42.059 0.034 0.000 0.890 32 L HN 0.206 nan 8.230 nan 0.000 0.432 33 L N -0.746 120.517 121.223 0.068 0.000 2.042 33 L HA -0.238 4.102 4.340 0.000 0.000 0.210 33 L C 2.327 179.254 176.870 0.095 0.000 1.076 33 L CA 1.448 56.352 54.840 0.106 0.000 0.749 33 L CB -0.958 41.184 42.059 0.139 0.000 0.893 33 L HN 0.326 nan 8.230 nan 0.000 0.432 34 D N 0.017 120.457 120.400 0.067 0.000 2.104 34 D HA -0.187 4.453 4.640 0.000 0.000 0.194 34 D C 1.965 178.290 176.300 0.042 0.000 0.994 34 D CA 1.135 55.166 54.000 0.051 0.000 0.830 34 D CB -0.337 40.483 40.800 0.034 0.000 0.959 34 D HN 0.345 nan 8.370 nan 0.000 0.452 35 N N 0.386 119.108 118.700 0.035 0.000 2.166 35 N HA -0.080 4.660 4.740 0.000 0.000 0.186 35 N C 2.142 177.666 175.510 0.023 0.000 1.019 35 N CA 0.467 53.533 53.050 0.026 0.000 0.856 35 N CB -0.080 38.424 38.487 0.029 0.000 0.993 35 N HN 0.217 nan 8.380 nan 0.000 0.426 36 L N 1.102 122.336 121.223 0.018 0.000 2.083 36 L HA -0.120 4.220 4.340 0.000 0.000 0.209 36 L C 2.294 179.204 176.870 0.066 0.000 1.083 36 L CA 0.725 55.562 54.840 -0.005 0.000 0.752 36 L CB -0.374 41.626 42.059 -0.098 0.000 0.899 36 L HN 0.139 nan 8.230 nan 0.000 0.433 37 L N -0.520 120.755 121.223 0.085 0.000 2.265 37 L HA -0.212 4.129 4.340 0.000 0.000 0.215 37 L C 2.387 179.278 176.870 0.035 0.000 1.117 37 L CA 0.823 55.707 54.840 0.074 0.000 0.782 37 L CB -0.288 41.816 42.059 0.074 0.000 0.914 37 L HN 0.309 nan 8.230 nan 0.000 0.441 38 L N -0.727 120.509 121.223 0.022 0.000 2.191 38 L HA -0.146 4.195 4.340 0.000 0.000 0.212 38 L C 1.199 178.065 176.870 -0.007 0.000 1.103 38 L CA 0.435 55.276 54.840 0.000 0.000 0.769 38 L CB -0.458 41.594 42.059 -0.012 0.000 0.908 38 L HN 0.304 nan 8.230 nan 0.000 0.438 39 N N 1.022 119.725 118.700 0.004 0.000 2.415 39 N HA -0.003 4.737 4.740 0.000 0.000 0.246 39 N C 0.469 175.975 175.510 -0.006 0.000 1.078 39 N CA 0.086 53.136 53.050 -0.000 0.000 0.942 39 N CB 0.966 39.459 38.487 0.010 0.000 1.140 39 N HN -0.007 nan 8.380 nan 0.000 0.501 40 K N 2.240 122.629 120.400 -0.018 0.000 2.487 40 K HA 0.107 4.428 4.320 0.000 0.000 0.192 40 K C 0.334 176.907 176.600 -0.045 0.000 1.027 40 K CA 0.088 56.357 56.287 -0.030 0.000 1.054 40 K CB 0.243 32.726 32.500 -0.027 0.000 0.824 40 K HN 0.499 nan 8.250 nan 0.000 0.510 41 N N 1.128 119.804 118.700 -0.039 0.000 2.398 41 N HA 0.022 4.762 4.740 0.000 0.000 0.188 41 N C 0.682 176.145 175.510 -0.079 0.000 1.122 41 N CA 0.291 53.312 53.050 -0.050 0.000 0.866 41 N CB 0.222 38.691 38.487 -0.029 0.000 0.970 41 N HN 0.384 nan 8.380 nan 0.000 0.462 42 M N -1.708 117.838 119.600 -0.089 0.000 2.569 42 M HA 0.488 4.968 4.480 0.000 0.000 0.279 42 M C -1.579 174.602 176.300 -0.200 0.000 1.253 42 M CA -0.810 54.393 55.300 -0.162 0.000 0.867 42 M CB 2.518 35.071 32.600 -0.078 0.000 1.727 42 M HN -0.301 nan 8.290 nan 0.000 0.467 43 E N 1.098 121.076 120.200 -0.369 0.000 2.214 43 E HA 0.349 4.699 4.350 0.000 0.000 0.274 43 E C -1.456 174.812 176.600 -0.554 0.000 0.977 43 E CA -0.806 55.382 56.400 -0.353 0.000 0.827 43 E CB 2.331 31.851 29.700 -0.301 0.000 1.130 43 E HN 0.613 nan 8.360 nan 0.000 0.394 44 Q N 1.989 121.442 119.800 -0.577 0.000 2.303 44 Q HA 0.315 4.655 4.340 0.000 0.000 0.257 44 Q C -1.412 174.018 176.000 -0.951 0.000 0.941 44 Q CA -0.493 54.758 55.803 -0.920 0.000 0.931 44 Q CB 1.085 29.499 28.738 -0.539 0.000 1.215 44 Q HN 0.260 nan 8.270 nan 0.000 0.437 45 V N 5.262 124.594 119.914 -0.970 0.000 2.417 45 V HA 0.344 4.464 4.120 0.000 0.000 0.291 45 V C -0.988 174.769 176.094 -0.562 0.000 1.024 45 V CA -0.696 61.169 62.300 -0.726 0.000 0.861 45 V CB 0.824 32.244 31.823 -0.671 0.000 0.985 45 V HN 0.661 nan 8.190 nan 0.000 0.436 46 Y N 2.435 122.766 120.300 0.052 0.000 2.352 46 Y HA 0.645 5.195 4.550 0.000 0.000 0.326 46 Y C 0.487 176.456 175.900 0.115 0.000 1.166 46 Y CA -0.737 57.407 58.100 0.074 0.000 1.182 46 Y CB 1.309 39.783 38.460 0.023 0.000 1.216 46 Y HN 0.562 nan 8.280 nan 0.000 0.474 47 C N 0.307 119.755 119.300 0.247 0.000 2.719 47 C HA 0.385 4.845 4.460 0.000 0.000 0.327 47 C C 1.477 176.497 174.990 0.050 0.000 1.238 47 C CA -0.760 58.329 59.018 0.118 0.000 1.727 47 C CB 1.408 29.238 27.740 0.151 0.000 2.256 47 C HN 1.115 nan 8.230 nan 0.000 0.489 48 C N 1.564 120.847 119.300 -0.029 0.000 2.496 48 C HA -0.020 4.441 4.460 0.000 0.000 0.281 48 C C 1.064 176.053 174.990 -0.001 0.000 1.250 48 C CA 1.080 60.079 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 -0.053 118.648 118.700 0.003 0.000 2.545 49 N HA 0.336 5.076 4.740 0.000 0.000 0.289 49 N C -0.263 175.255 175.510 0.013 0.000 1.279 49 N CA -0.559 52.498 53.050 0.012 0.000 0.824 49 N CB 0.408 38.905 38.487 0.016 0.000 1.395 49 N HN 0.053 nan 8.380 nan 0.000 0.526 50 E N -0.493 119.706 120.200 -0.001 0.000 2.152 50 E HA 0.001 4.351 4.350 0.000 0.000 0.192 50 E C 1.387 177.957 176.600 -0.050 0.000 0.983 50 E CA 0.416 56.805 56.400 -0.017 0.000 0.818 50 E CB -0.208 29.468 29.700 -0.039 0.000 0.758 50 E HN 0.539 nan 8.360 nan 0.000 0.467 51 L N 1.151 122.345 121.223 -0.049 0.000 2.012 51 L HA -0.180 4.161 4.340 0.000 0.000 0.210 51 L C 1.373 178.182 176.870 -0.101 0.000 1.073 51 L CA 1.816 56.591 54.840 -0.109 0.000 0.748 51 L CB -0.506 41.549 42.059 -0.008 0.000 0.891 51 L HN 0.042 nan 8.230 nan 0.000 0.431 52 N N -1.054 117.661 118.700 0.025 0.000 2.188 52 N HA -0.199 4.542 4.740 0.000 0.000 0.184 52 N C 2.037 177.573 175.510 0.043 0.000 1.018 52 N CA 1.420 54.519 53.050 0.081 0.000 0.858 52 N CB -1.100 37.411 38.487 0.039 0.000 0.989 52 N HN 0.546 nan 8.380 nan 0.000 0.426 53 C N 0.628 119.939 119.300 0.017 0.000 2.413 53 C HA -0.043 4.417 4.460 0.000 0.000 0.276 53 C C 2.763 177.722 174.990 -0.052 0.000 1.236 53 C CA 1.432 60.468 59.018 0.029 0.000 1.735 53 C CB -1.287 26.493 27.740 0.067 0.000 2.031 53 C HN 0.523 nan 8.230 nan 0.000 0.474 54 G N -0.869 107.875 108.800 -0.093 0.000 2.421 54 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 54 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 54 G C 1.337 176.170 174.900 -0.111 0.000 1.171 54 G CA 0.872 45.885 45.100 -0.146 0.000 0.775 54 G HN 0.484 nan 8.290 nan 0.000 0.543 55 F N 1.691 121.632 119.950 -0.015 0.000 2.293 55 F HA 0.047 4.574 4.527 0.000 0.000 0.300 55 F C 2.994 178.729 175.800 -0.110 0.000 1.086 55 F CA 0.831 58.832 58.000 0.002 0.000 1.375 55 F CB -0.489 38.517 39.000 0.009 0.000 1.045 55 F HN 0.084 nan 8.300 nan 0.000 0.516 56 S N -0.040 115.637 115.700 -0.038 0.000 2.368 56 S HA -0.155 4.315 4.470 0.000 0.000 0.225 56 S C 2.412 176.614 174.600 -0.663 0.000 1.030 56 S CA 1.077 59.075 58.200 -0.335 0.000 0.999 56 S CB -0.632 62.325 63.200 -0.406 0.000 0.844 56 S HN 0.348 nan 8.310 nan 0.000 0.459 57 A N 1.451 123.909 122.820 -0.603 0.000 1.933 57 A HA -0.127 4.193 4.320 0.000 0.000 0.218 57 A C 2.083 179.669 177.584 0.004 0.000 1.175 57 A CA 1.386 53.230 52.037 -0.321 0.000 0.628 57 A CB -0.517 18.436 19.000 -0.080 0.000 0.814 57 A HN 0.451 nan 8.150 nan 0.000 0.444 58 E N -0.056 120.188 120.200 0.073 0.000 2.058 58 E HA -0.172 4.178 4.350 0.000 0.000 0.194 58 E C 2.161 178.905 176.600 0.240 0.000 0.997 58 E CA 1.447 57.975 56.400 0.213 0.000 0.801 58 E CB -0.497 29.434 29.700 0.386 0.000 0.746 58 E HN 0.499 nan 8.360 nan 0.000 0.450 59 G N -0.292 108.617 108.800 0.182 0.000 2.422 59 G HA2 -0.297 3.664 3.960 0.000 0.000 0.218 59 G HA3 -0.297 3.664 3.960 0.000 0.000 0.218 59 G C 1.531 176.547 174.900 0.193 0.000 1.146 59 G CA 0.853 46.067 45.100 0.190 0.000 0.769 59 G HN 0.370 nan 8.290 nan 0.000 0.547 60 Y N 1.902 122.189 120.300 -0.022 0.000 2.181 60 Y HA -0.025 4.526 4.550 0.000 0.000 0.288 60 Y C 2.921 178.834 175.900 0.021 0.000 1.146 60 Y CA 1.441 59.536 58.100 -0.009 0.000 1.164 60 Y CB -0.201 38.331 38.460 0.120 0.000 0.982 60 Y HN 0.246 nan 8.280 nan 0.000 0.515 61 A N 0.237 123.185 122.820 0.214 0.000 2.019 61 A HA -0.176 4.144 4.320 0.000 0.000 0.219 61 A C 2.220 179.846 177.584 0.069 0.000 1.164 61 A CA 1.587 53.706 52.037 0.137 0.000 0.644 61 A CB -0.538 18.555 19.000 0.154 0.000 0.805 61 A HN 0.537 nan 8.150 nan 0.000 0.449 62 R N -0.742 119.834 120.500 0.127 0.000 2.115 62 R HA 0.010 4.350 4.340 0.000 0.000 0.230 62 R C 2.290 178.637 176.300 0.077 0.000 1.111 62 R CA 1.088 57.294 56.100 0.177 0.000 0.976 62 R CB -0.263 30.249 30.300 0.353 0.000 0.870 62 R HN 0.511 nan 8.270 nan 0.000 0.445 63 A N 0.522 123.232 122.820 -0.183 0.000 1.943 63 A HA 0.007 4.327 4.320 0.000 0.000 0.213 63 A C 1.577 178.937 177.584 -0.373 0.000 1.181 63 A CA 0.852 52.583 52.037 -0.511 0.000 0.653 63 A CB 0.293 18.652 19.000 -1.068 0.000 0.833 63 A HN -0.018 nan 8.150 nan 0.000 0.451 64 K N -2.041 118.141 120.400 -0.364 0.000 2.380 64 K HA 0.272 4.592 4.320 0.000 0.000 0.198 64 K C 1.159 177.698 176.600 -0.102 0.000 1.070 64 K CA 0.823 56.942 56.287 -0.279 0.000 1.040 64 K CB 0.927 33.164 32.500 -0.437 0.000 0.903 64 K HN 0.664 nan 8.250 nan 0.000 0.549 65 G N 1.052 109.819 108.800 -0.056 0.000 2.279 65 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 65 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 65 G C 0.238 175.169 174.900 0.051 0.000 1.015 65 G CA 0.126 45.228 45.100 0.003 0.000 0.621 65 G HN 0.636 nan 8.290 nan 0.000 0.506 66 A N -0.987 121.890 122.820 0.094 0.000 2.602 66 A HA 1.156 5.476 4.320 0.000 0.000 0.290 66 A C -0.264 177.473 177.584 0.254 0.000 1.114 66 A CA 0.664 52.781 52.037 0.133 0.000 0.683 66 A CB 0.932 19.994 19.000 0.103 0.000 1.281 66 A HN 2.292 nan 8.150 nan 0.000 0.416 67 A N -1.128 121.825 122.820 0.222 0.000 2.564 67 A HA 1.018 5.338 4.320 0.000 0.000 0.291 67 A C -0.783 176.897 177.584 0.160 0.000 1.102 67 A CA 0.028 52.229 52.037 0.274 0.000 0.660 67 A CB 0.575 19.783 19.000 0.346 0.000 1.283 67 A HN 2.675 nan 8.150 nan 0.000 0.430 68 A N -0.647 122.272 122.820 0.165 0.000 2.520 68 A HA 0.956 5.276 4.320 0.000 0.000 0.298 68 A C -0.515 177.185 177.584 0.193 0.000 1.051 68 A CA 0.130 52.244 52.037 0.129 0.000 0.690 68 A CB 1.312 20.355 19.000 0.071 0.000 1.281 68 A HN 2.560 nan 8.150 nan 0.000 0.402 69 A N 1.147 124.050 122.820 0.140 0.000 2.374 69 A HA 0.723 5.043 4.320 0.000 0.000 0.305 69 A C -1.086 176.563 177.584 0.108 0.000 1.053 69 A CA -0.483 51.649 52.037 0.158 0.000 0.726 69 A CB 1.406 20.471 19.000 0.109 0.000 1.229 69 A HN 1.413 nan 8.150 nan 0.000 0.431 70 V N 3.284 123.277 119.914 0.130 0.000 2.409 70 V HA 0.643 4.763 4.120 0.000 0.000 0.291 70 V C 0.192 176.341 176.094 0.091 0.000 1.020 70 V CA -0.353 62.001 62.300 0.090 0.000 0.848 70 V CB 0.966 32.850 31.823 0.103 0.000 0.990 70 V HN 1.149 nan 8.190 nan 0.000 0.430 71 V N 1.644 121.593 119.914 0.058 0.000 3.156 71 V HA 0.799 4.919 4.120 0.000 0.000 0.311 71 V C -0.205 175.919 176.094 0.049 0.000 1.208 71 V CA -0.589 61.738 62.300 0.045 0.000 1.063 71 V CB 1.979 33.808 31.823 0.010 0.000 1.098 71 V HN 0.691 nan 8.190 nan 0.000 0.452 72 T N -0.637 113.940 114.554 0.038 0.000 2.936 72 T HA 0.503 4.854 4.350 0.000 0.000 0.282 72 T C -1.016 173.737 174.700 0.089 0.000 1.003 72 T CA -0.301 61.854 62.100 0.092 0.000 1.005 72 T CB 0.956 69.866 68.868 0.070 0.000 1.097 72 T HN 0.814 nan 8.240 nan 0.000 0.532 73 Y N 2.250 122.585 120.300 0.058 0.000 2.465 73 Y HA 0.278 4.828 4.550 0.000 0.000 0.331 73 Y C 1.425 177.324 175.900 -0.002 0.000 1.102 73 Y CA 1.301 59.392 58.100 -0.015 0.000 1.358 73 Y CB -0.172 38.179 38.460 -0.182 0.000 1.213 73 Y HN 0.973 nan 8.280 nan 0.000 0.525 74 S N 0.991 116.289 115.700 -0.670 0.000 1.577 74 S HA -0.362 4.108 4.470 0.000 0.000 0.240 74 S C 1.383 175.843 174.600 -0.233 0.000 0.755 74 S CA 2.060 59.964 58.200 -0.494 0.000 1.398 74 S CB -1.952 61.056 63.200 -0.319 0.000 1.552 74 S HN 1.125 nan 8.310 nan 0.000 0.510 75 V N 1.038 120.862 119.914 -0.150 0.000 2.358 75 V HA 0.129 4.249 4.120 0.000 0.000 0.246 75 V C 2.336 178.345 176.094 -0.142 0.000 1.047 75 V CA 2.550 64.774 62.300 -0.126 0.000 1.035 75 V CB -1.650 30.084 31.823 -0.148 0.000 0.658 75 V HN 0.729 nan 8.190 nan 0.000 0.452 76 G N -0.346 108.364 108.800 -0.150 0.000 2.403 76 G HA2 0.016 3.976 3.960 0.000 0.000 0.216 76 G HA3 0.016 3.976 3.960 0.000 0.000 0.216 76 G C 1.663 176.464 174.900 -0.165 0.000 1.154 76 G CA 1.083 46.112 45.100 -0.119 0.000 0.784 76 G HN 0.870 nan 8.290 nan 0.000 0.538 77 A N 0.130 122.794 122.820 -0.260 0.000 1.903 77 A HA 0.289 4.610 4.320 0.000 0.000 0.213 77 A C 2.287 179.379 177.584 -0.819 0.000 1.185 77 A CA 0.867 52.647 52.037 -0.428 0.000 0.628 77 A CB -0.337 18.431 19.000 -0.387 0.000 0.830 77 A HN 0.239 nan 8.150 nan 0.000 0.446 78 L N 1.062 121.871 121.223 -0.690 0.000 2.042 78 L HA -0.190 4.150 4.340 0.000 0.000 0.210 78 L C 2.969 179.657 176.870 -0.304 0.000 1.076 78 L CA 2.527 56.996 54.840 -0.618 0.000 0.749 78 L CB -0.706 41.197 42.059 -0.259 0.000 0.893 78 L HN 0.564 nan 8.230 nan 0.000 0.432 79 S N -1.292 114.299 115.700 -0.183 0.000 2.406 79 S HA -0.058 4.412 4.470 0.000 0.000 0.228 79 S C 2.116 176.676 174.600 -0.066 0.000 1.020 79 S CA 0.603 58.765 58.200 -0.063 0.000 0.965 79 S CB -0.710 62.471 63.200 -0.032 0.000 0.798 79 S HN 0.324 nan 8.310 nan 0.000 0.488 80 A N 1.349 124.094 122.820 -0.126 0.000 2.019 80 A HA 0.070 4.390 4.320 0.000 0.000 0.219 80 A C 1.788 179.407 177.584 0.059 0.000 1.164 80 A CA 1.110 53.099 52.037 -0.081 0.000 0.644 80 A CB -1.003 17.960 19.000 -0.061 0.000 0.805 80 A HN 0.469 nan 8.150 nan 0.000 0.449 81 F N 0.567 120.498 119.950 -0.032 0.000 2.202 81 F HA -0.168 4.359 4.527 0.000 0.000 0.301 81 F C 2.163 177.958 175.800 -0.008 0.000 1.082 81 F CA 1.092 59.079 58.000 -0.022 0.000 1.313 81 F CB -0.916 38.081 39.000 -0.005 0.000 1.024 81 F HN 0.336 nan 8.300 nan 0.000 0.495 82 D N 0.119 120.655 120.400 0.227 0.000 2.104 82 D HA -0.153 4.488 4.640 0.000 0.000 0.194 82 D C 2.253 178.614 176.300 0.102 0.000 0.994 82 D CA 1.458 55.633 54.000 0.293 0.000 0.830 82 D CB -0.176 40.799 40.800 0.291 0.000 0.959 82 D HN 0.184 nan 8.370 nan 0.000 0.452 83 A N 0.460 123.104 122.820 -0.294 0.000 1.969 83 A HA -0.089 4.232 4.320 0.000 0.000 0.218 83 A C 2.261 179.678 177.584 -0.277 0.000 1.169 83 A CA 0.712 52.368 52.037 -0.635 0.000 0.635 83 A CB -0.390 18.055 19.000 -0.925 0.000 0.810 83 A HN 0.262 nan 8.150 nan 0.000 0.445 84 I N 0.059 120.542 120.570 -0.144 0.000 2.252 84 I HA -0.140 4.031 4.170 0.000 0.000 0.245 84 I C 2.665 178.650 176.117 -0.220 0.000 1.102 84 I CA 1.369 62.614 61.300 -0.090 0.000 1.385 84 I CB -1.919 36.105 38.000 0.040 0.000 1.064 84 I HN 0.334 nan 8.210 nan 0.000 0.414 85 G N 0.690 109.285 108.800 -0.342 0.000 2.442 85 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 85 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 85 G C 1.749 175.779 174.900 -1.450 0.000 1.141 85 G CA 0.901 45.577 45.100 -0.707 0.000 0.763 85 G HN 0.476 nan 8.290 nan 0.000 0.554 86 G N 1.094 108.948 108.800 -1.577 0.000 2.421 86 G HA2 0.040 4.000 3.960 0.000 0.000 0.216 86 G HA3 0.040 4.000 3.960 0.000 0.000 0.216 86 G C 2.060 176.689 174.900 -0.451 0.000 1.171 86 G CA 1.500 45.750 45.100 -1.417 0.000 0.775 86 G HN 0.634 nan 8.290 nan 0.000 0.543 87 A N -0.261 122.424 122.820 -0.226 0.000 1.933 87 A HA -0.033 4.287 4.320 0.000 0.000 0.218 87 A C 2.204 179.746 177.584 -0.070 0.000 1.175 87 A CA 1.679 53.680 52.037 -0.061 0.000 0.628 87 A CB -0.628 18.367 19.000 -0.007 0.000 0.814 87 A HN 0.455 nan 8.150 nan 0.000 0.444 88 Y N 0.465 120.632 120.300 -0.223 0.000 2.145 88 Y HA -0.087 4.463 4.550 0.000 0.000 0.286 88 Y C 2.689 178.515 175.900 -0.124 0.000 1.145 88 Y CA 1.325 59.328 58.100 -0.162 0.000 1.148 88 Y CB -0.455 37.894 38.460 -0.185 0.000 0.981 88 Y HN 0.306 nan 8.280 nan 0.000 0.507 89 A N -0.192 122.656 122.820 0.047 0.000 1.972 89 A HA -0.132 4.188 4.320 0.000 0.000 0.219 89 A C 1.735 179.340 177.584 0.035 0.000 1.169 89 A CA 1.817 53.921 52.037 0.112 0.000 0.635 89 A CB -0.372 18.775 19.000 0.244 0.000 0.810 89 A HN 0.515 nan 8.150 nan 0.000 0.446 90 E N 0.236 120.426 120.200 -0.017 0.000 2.465 90 E HA 0.044 4.394 4.350 0.000 0.000 0.195 90 E C -0.566 176.023 176.600 -0.019 0.000 1.028 90 E CA -0.240 56.157 56.400 -0.006 0.000 0.899 90 E CB -0.224 29.482 29.700 0.010 0.000 1.032 90 E HN 0.598 nan 8.360 nan 0.000 0.468 91 N N 0.880 119.530 118.700 -0.083 0.000 2.725 91 N HA -0.206 4.535 4.740 0.000 0.000 0.251 91 N C -0.711 174.761 175.510 -0.062 0.000 1.031 91 N CA 0.649 53.632 53.050 -0.112 0.000 0.720 91 N CB -1.523 36.913 38.487 -0.085 0.000 0.930 91 N HN 0.229 nan 8.380 nan 0.000 0.543 92 L N 0.371 121.568 121.223 -0.044 0.000 2.333 92 L HA 0.424 4.765 4.340 0.000 0.000 0.280 92 L C -2.084 174.782 176.870 -0.007 0.000 1.004 92 L CA -1.835 53.007 54.840 0.003 0.000 0.820 92 L CB 2.021 44.116 42.059 0.060 0.000 1.247 92 L HN -0.220 nan 8.230 nan 0.000 0.416 93 P HA 0.087 nan 4.420 nan 0.000 0.256 93 P C -0.583 176.736 177.300 0.032 0.000 1.688 93 P CA -0.037 63.061 63.100 -0.003 0.000 1.162 93 P CB 0.186 31.880 31.700 -0.010 0.000 1.870 94 V N 5.017 124.953 119.914 0.037 0.000 2.407 94 V HA 0.281 4.401 4.120 0.000 0.000 0.278 94 V C 0.692 176.815 176.094 0.047 0.000 1.037 94 V CA -0.543 61.793 62.300 0.059 0.000 0.900 94 V CB 1.330 33.190 31.823 0.062 0.000 0.983 94 V HN 0.290 nan 8.190 nan 0.000 0.459 95 I N 5.894 126.493 120.570 0.047 0.000 2.297 95 I HA 0.281 4.451 4.170 0.000 0.000 0.291 95 I C -0.345 175.795 176.117 0.038 0.000 1.033 95 I CA -0.360 60.957 61.300 0.028 0.000 1.253 95 I CB 1.221 39.223 38.000 0.003 0.000 1.396 95 I HN 0.412 nan 8.210 nan 0.000 0.476 96 L N 8.971 130.224 121.223 0.051 0.000 2.260 96 L HA 0.498 4.838 4.340 0.000 0.000 0.289 96 L C -0.635 176.208 176.870 -0.044 0.000 1.057 96 L CA 0.106 54.982 54.840 0.059 0.000 0.811 96 L CB 0.535 42.696 42.059 0.171 0.000 1.184 96 L HN 0.383 nan 8.230 nan 0.000 0.429 97 I N 4.304 124.842 120.570 -0.054 0.000 2.362 97 I HA 0.396 4.566 4.170 0.000 0.000 0.289 97 I C 0.110 176.171 176.117 -0.094 0.000 0.994 97 I CA 0.074 61.299 61.300 -0.125 0.000 1.158 97 I CB 1.724 39.672 38.000 -0.086 0.000 1.315 97 I HN 0.584 nan 8.210 nan 0.000 0.451 98 S N 4.033 119.634 115.700 -0.166 0.000 2.472 98 S HA 0.767 5.237 4.470 0.000 0.000 0.303 98 S C 0.227 174.824 174.600 -0.006 0.000 1.099 98 S CA -0.629 57.543 58.200 -0.047 0.000 1.077 98 S CB 1.020 64.228 63.200 0.013 0.000 1.031 98 S HN 0.790 nan 8.310 nan 0.000 0.487 99 G N 2.112 110.953 108.800 0.069 0.000 2.636 99 G HA2 0.585 4.545 3.960 0.000 0.000 0.246 99 G HA3 0.585 4.545 3.960 0.000 0.000 0.246 99 G C -0.209 174.752 174.900 0.101 0.000 1.216 99 G CA 0.115 45.279 45.100 0.106 0.000 0.854 99 G HN 1.163 nan 8.290 nan 0.000 0.572 100 A N 1.286 124.096 122.820 -0.018 0.000 2.602 100 A HA 0.866 5.186 4.320 0.000 0.000 0.290 100 A C -2.939 174.332 177.584 -0.523 0.000 1.114 100 A CA -1.293 50.582 52.037 -0.269 0.000 0.683 100 A CB 1.184 20.147 19.000 -0.061 0.000 1.281 100 A HN 0.512 nan 8.150 nan 0.000 0.416 101 P HA 0.005 nan 4.420 nan 0.000 0.269 101 P C -0.339 176.840 177.300 -0.202 0.000 1.217 101 P CA -0.271 62.396 63.100 -0.722 0.000 0.783 101 P CB 0.340 31.457 31.700 -0.970 0.000 0.898 102 N N 2.900 121.570 118.700 -0.050 0.000 2.357 102 N HA -0.113 4.627 4.740 0.000 0.000 0.257 102 N C 1.070 176.599 175.510 0.031 0.000 1.250 102 N CA 0.204 53.271 53.050 0.028 0.000 0.862 102 N CB 0.205 38.720 38.487 0.047 0.000 1.066 102 N HN 0.368 nan 8.380 nan 0.000 0.468 103 N N 3.871 122.641 118.700 0.117 0.000 2.519 103 N HA -0.150 4.590 4.740 0.000 0.000 0.186 103 N C 0.322 175.927 175.510 0.158 0.000 1.062 103 N CA 0.962 54.138 53.050 0.209 0.000 0.910 103 N CB -0.274 38.320 38.487 0.179 0.000 0.958 103 N HN 0.474 nan 8.380 nan 0.000 0.445 104 N N 0.498 119.247 118.700 0.082 0.000 2.494 104 N HA -0.054 4.687 4.740 0.000 0.000 0.182 104 N C -0.063 175.465 175.510 0.030 0.000 1.076 104 N CA 0.569 53.654 53.050 0.058 0.000 0.908 104 N CB 0.058 38.583 38.487 0.063 0.000 0.967 104 N HN 0.357 nan 8.380 nan 0.000 0.449 105 D N -0.159 120.225 120.400 -0.026 0.000 2.339 105 D HA 0.017 4.657 4.640 0.000 0.000 0.217 105 D C 0.188 176.374 176.300 -0.191 0.000 1.050 105 D CA 0.247 54.198 54.000 -0.082 0.000 0.856 105 D CB 0.216 40.932 40.800 -0.140 0.000 0.922 105 D HN 0.294 nan 8.370 nan 0.000 0.518 106 H N 0.441 119.485 119.070 -0.044 0.000 2.525 106 H HA 0.338 4.894 4.556 0.000 0.000 0.339 106 H C 1.027 176.320 175.328 -0.058 0.000 1.109 106 H CA -0.118 55.914 56.048 -0.027 0.000 1.352 106 H CB 1.490 31.162 29.762 -0.150 0.000 1.461 106 H HN -0.047 nan 8.280 nan 0.000 0.533 107 A N 2.003 124.871 122.820 0.080 0.000 2.783 107 A HA -0.219 4.101 4.320 0.000 0.000 0.292 107 A C 1.257 178.804 177.584 -0.062 0.000 1.495 107 A CA 1.143 53.187 52.037 0.011 0.000 0.787 107 A CB -1.874 17.129 19.000 0.005 0.000 1.017 107 A HN 0.854 nan 8.150 nan 0.000 0.516 108 A N -1.261 121.477 122.820 -0.135 0.000 2.508 108 A HA 0.586 4.906 4.320 0.000 0.000 0.250 108 A C 2.132 179.516 177.584 -0.333 0.000 1.208 108 A CA 1.261 53.094 52.037 -0.339 0.000 0.960 108 A CB -0.326 18.273 19.000 -0.669 0.000 1.099 108 A HN 2.607 nan 8.150 nan 0.000 0.542 109 G N 0.083 108.814 108.800 -0.115 0.000 2.221 109 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 109 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 109 G C -0.151 174.838 174.900 0.148 0.000 1.041 109 G CA 0.604 45.709 45.100 0.008 0.000 0.807 109 G HN 0.816 nan 8.290 nan 0.000 0.502 110 H N -1.073 118.048 119.070 0.084 0.000 2.488 110 H HA 0.464 5.021 4.556 0.000 0.000 0.322 110 H C -0.022 175.408 175.328 0.170 0.000 1.078 110 H CA -1.155 54.950 56.048 0.096 0.000 1.260 110 H CB 1.894 31.694 29.762 0.064 0.000 1.425 110 H HN 0.097 nan 8.280 nan 0.000 0.471 111 V N 6.112 126.178 119.914 0.252 0.000 2.432 111 V HA 0.166 4.286 4.120 0.000 0.000 0.275 111 V C 0.131 176.356 176.094 0.219 0.000 1.043 111 V CA -0.354 62.087 62.300 0.236 0.000 0.925 111 V CB 0.805 32.712 31.823 0.140 0.000 0.985 111 V HN 0.527 nan 8.190 nan 0.000 0.466 112 L N 3.370 124.772 121.223 0.300 0.000 2.333 112 L HA 0.560 4.900 4.340 0.000 0.000 0.269 112 L C -0.052 176.970 176.870 0.254 0.000 1.010 112 L CA -1.042 53.919 54.840 0.201 0.000 0.818 112 L CB 1.730 43.809 42.059 0.033 0.000 1.306 112 L HN 0.630 nan 8.230 nan 0.000 0.430 113 H N 1.595 120.719 119.070 0.090 0.000 2.771 113 H HA 0.060 4.616 4.556 0.000 0.000 0.364 113 H C 0.106 175.533 175.328 0.164 0.000 1.133 113 H CA 0.722 56.770 56.048 0.000 0.000 1.423 113 H CB 0.336 29.971 29.762 -0.212 0.000 1.425 113 H HN 0.518 nan 8.280 nan 0.000 0.606 114 H N -0.964 117.869 119.070 -0.394 0.000 2.992 114 H HA -0.162 4.394 4.556 0.000 0.000 0.266 114 H C -0.435 175.036 175.328 0.238 0.000 1.200 114 H CA 0.832 56.838 56.048 -0.070 0.000 1.135 114 H CB -1.825 28.047 29.762 0.183 0.000 1.282 114 H HN 0.677 nan 8.280 nan 0.000 0.351 115 A N -0.349 122.680 122.820 0.348 0.000 2.524 115 A HA 0.677 4.997 4.320 0.000 0.000 0.286 115 A C 1.191 178.917 177.584 0.236 0.000 1.203 115 A CA -0.320 52.003 52.037 0.477 0.000 0.736 115 A CB 0.565 20.009 19.000 0.740 0.000 1.322 115 A HN 0.067 nan 8.150 nan 0.000 0.424 116 L N 0.337 121.632 121.223 0.120 0.000 2.456 116 L HA 0.171 4.511 4.340 0.000 0.000 0.224 116 L C 1.709 178.572 176.870 -0.012 0.000 1.148 116 L CA 1.337 56.140 54.840 -0.061 0.000 0.825 116 L CB -0.325 41.553 42.059 -0.303 0.000 0.937 116 L HN 1.324 nan 8.230 nan 0.000 0.450 117 G N -0.435 108.398 108.800 0.055 0.000 2.163 117 G HA2 -0.210 3.750 3.960 0.000 0.000 0.213 117 G HA3 -0.210 3.750 3.960 0.000 0.000 0.213 117 G C 0.287 175.197 174.900 0.016 0.000 0.991 117 G CA -0.207 44.924 45.100 0.052 0.000 0.653 117 G HN 0.311 nan 8.290 nan 0.000 0.518 118 K N -0.571 119.806 120.400 -0.039 0.000 2.416 118 K HA 0.667 4.987 4.320 0.000 0.000 0.244 118 K C 1.476 177.984 176.600 -0.152 0.000 1.044 118 K CA 0.009 56.240 56.287 -0.092 0.000 0.972 118 K CB 0.706 33.121 32.500 -0.142 0.000 1.286 118 K HN 0.191 nan 8.250 nan 0.000 0.500 119 T N -2.330 112.118 114.554 -0.177 0.000 3.092 119 T HA 0.092 4.442 4.350 0.000 0.000 0.258 119 T C -0.356 174.140 174.700 -0.341 0.000 1.031 119 T CA -0.407 61.603 62.100 -0.149 0.000 0.925 119 T CB -0.411 68.454 68.868 -0.005 0.000 1.036 119 T HN 0.564 nan 8.240 nan 0.000 0.544 120 D N 0.085 120.143 120.400 -0.570 0.000 2.419 120 D HA 0.367 5.007 4.640 0.000 0.000 0.234 120 D C -0.979 174.877 176.300 -0.740 0.000 1.014 120 D CA -1.349 52.390 54.000 -0.435 0.000 0.919 120 D CB 0.808 41.559 40.800 -0.082 0.000 1.366 120 D HN 0.170 nan 8.370 nan 0.000 0.490 121 Y N -0.804 119.588 120.300 0.153 0.000 2.712 121 Y HA 0.146 4.697 4.550 0.000 0.000 0.250 121 Y C 0.837 176.838 175.900 0.168 0.000 1.101 121 Y CA -0.597 57.595 58.100 0.153 0.000 1.118 121 Y CB 0.213 38.668 38.460 -0.007 0.000 1.203 121 Y HN 0.615 nan 8.280 nan 0.000 0.587 122 H N -2.131 117.098 119.070 0.265 0.000 2.586 122 H HA 0.022 4.578 4.556 0.000 0.000 0.273 122 H C 1.323 176.732 175.328 0.136 0.000 0.997 122 H CA 0.275 56.447 56.048 0.207 0.000 1.177 122 H CB -0.396 29.476 29.762 0.182 0.000 1.471 122 H HN 0.564 nan 8.280 nan 0.000 0.538 123 Y N 1.434 121.709 120.300 -0.041 0.000 2.224 123 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 123 Y C 2.560 178.509 175.900 0.082 0.000 1.146 123 Y CA 1.291 59.389 58.100 -0.004 0.000 1.182 123 Y CB -0.558 37.863 38.460 -0.065 0.000 0.983 123 Y HN 0.182 nan 8.280 nan 0.000 0.524 124 Q N 0.523 120.064 119.800 -0.432 0.000 2.084 124 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 124 Q C 2.226 178.182 176.000 -0.073 0.000 0.978 124 Q CA 1.716 57.414 55.803 -0.176 0.000 0.844 124 Q CB -0.211 28.308 28.738 -0.365 0.000 0.898 124 Q HN 0.598 nan 8.270 nan 0.000 0.426 125 L N 1.162 122.364 121.223 -0.034 0.000 2.017 125 L HA -0.188 4.153 4.340 0.000 0.000 0.208 125 L C 2.016 178.819 176.870 -0.113 0.000 1.073 125 L CA 1.904 56.690 54.840 -0.090 0.000 0.745 125 L CB -0.462 41.685 42.059 0.147 0.000 0.894 125 L HN 0.177 nan 8.230 nan 0.000 0.432 126 E N -0.432 119.782 120.200 0.023 0.000 2.110 126 E HA -0.231 4.119 4.350 0.000 0.000 0.193 126 E C 2.199 178.770 176.600 -0.049 0.000 0.988 126 E CA 1.838 58.256 56.400 0.030 0.000 0.804 126 E CB -0.396 29.389 29.700 0.142 0.000 0.745 126 E HN 0.607 nan 8.360 nan 0.000 0.458 127 M N 0.227 119.802 119.600 -0.042 0.000 2.099 127 M HA -0.096 4.384 4.480 0.000 0.000 0.262 127 M C 2.410 178.464 176.300 -0.411 0.000 1.067 127 M CA 1.559 56.795 55.300 -0.107 0.000 1.124 127 M CB -0.349 32.312 32.600 0.102 0.000 1.353 127 M HN 0.046 nan 8.290 nan 0.000 0.410 128 A N 0.577 123.018 122.820 -0.631 0.000 1.978 128 A HA -0.181 4.139 4.320 0.000 0.000 0.220 128 A C 2.054 179.332 177.584 -0.511 0.000 1.170 128 A CA 1.659 53.137 52.037 -0.931 0.000 0.636 128 A CB -0.609 17.655 19.000 -1.227 0.000 0.810 128 A HN 0.455 nan 8.150 nan 0.000 0.448 129 K N -0.042 120.165 120.400 -0.323 0.000 2.280 129 K HA -0.086 4.234 4.320 0.000 0.000 0.202 129 K C 1.174 177.659 176.600 -0.191 0.000 1.047 129 K CA 1.111 57.287 56.287 -0.184 0.000 0.942 129 K CB -0.172 32.267 32.500 -0.102 0.000 0.739 129 K HN 0.491 nan 8.250 nan 0.000 0.457 130 N N 1.085 119.642 118.700 -0.238 0.000 2.494 130 N HA -0.042 4.698 4.740 0.000 0.000 0.182 130 N C 1.361 176.681 175.510 -0.316 0.000 1.076 130 N CA 0.965 53.882 53.050 -0.221 0.000 0.908 130 N CB 0.349 38.731 38.487 -0.175 0.000 0.967 130 N HN 0.383 nan 8.380 nan 0.000 0.449 131 I N -2.553 117.791 120.570 -0.377 0.000 3.994 131 I HA 0.261 4.431 4.170 0.000 0.000 0.323 131 I C -0.341 175.569 176.117 -0.345 0.000 1.501 131 I CA -0.453 60.568 61.300 -0.465 0.000 1.112 131 I CB 0.560 38.339 38.000 -0.369 0.000 1.254 131 I HN -0.243 nan 8.210 nan 0.000 0.495 132 T N -2.832 111.603 114.554 -0.198 0.000 2.887 132 T HA 0.752 5.102 4.350 0.000 0.000 0.292 132 T C 0.626 175.421 174.700 0.160 0.000 1.087 132 T CA -0.090 62.044 62.100 0.057 0.000 1.009 132 T CB 2.386 71.266 68.868 0.019 0.000 1.203 132 T HN 0.015 nan 8.240 nan 0.000 0.518 133 A N 0.153 123.088 122.820 0.192 0.000 2.132 133 A HA 0.759 5.079 4.320 0.000 0.000 0.213 133 A C 1.073 178.692 177.584 0.059 0.000 1.154 133 A CA 0.577 52.694 52.037 0.134 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 -1.554 121.294 122.820 0.047 0.000 2.589 134 A HA 0.725 5.045 4.320 0.000 0.000 0.296 134 A C -0.856 176.786 177.584 0.095 0.000 1.062 134 A CA 0.139 52.209 52.037 0.055 0.000 0.686 134 A CB 0.666 19.628 19.000 -0.063 0.000 1.282 134 A HN 1.612 nan 8.150 nan 0.000 0.404 135 A N 1.667 124.569 122.820 0.137 0.000 2.466 135 A HA 0.736 5.057 4.320 0.000 0.000 0.284 135 A C -1.270 176.434 177.584 0.201 0.000 1.049 135 A CA -0.374 51.791 52.037 0.214 0.000 0.760 135 A CB 1.152 20.228 19.000 0.126 0.000 1.274 135 A HN 0.637 nan 8.150 nan 0.000 0.412 136 E N 0.830 121.149 120.200 0.198 0.000 2.293 136 E HA 0.664 5.014 4.350 0.000 0.000 0.270 136 E C -0.709 175.900 176.600 0.015 0.000 0.879 136 E CA -0.613 55.839 56.400 0.087 0.000 0.756 136 E CB 2.462 32.192 29.700 0.050 0.000 1.208 136 E HN 0.886 nan 8.360 nan 0.000 0.428 137 A N 3.298 126.073 122.820 -0.076 0.000 2.304 137 A HA 0.687 5.007 4.320 0.000 0.000 0.323 137 A C -0.296 176.981 177.584 -0.513 0.000 1.195 137 A CA -0.629 51.228 52.037 -0.300 0.000 0.826 137 A CB 0.333 19.118 19.000 -0.360 0.000 1.184 137 A HN 0.552 nan 8.150 nan 0.000 0.496 138 I N 2.629 122.896 120.570 -0.505 0.000 2.330 138 I HA 0.269 4.439 4.170 0.000 0.000 0.289 138 I C -0.498 175.370 176.117 -0.415 0.000 1.001 138 I CA -0.124 60.946 61.300 -0.383 0.000 1.193 138 I CB 1.051 38.928 38.000 -0.205 0.000 1.345 138 I HN 0.802 nan 8.210 nan 0.000 0.461 139 Y N 3.010 123.274 120.300 -0.059 0.000 2.498 139 Y HA 0.123 4.673 4.550 0.000 0.000 0.259 139 Y C 1.315 177.190 175.900 -0.042 0.000 1.086 139 Y CA -0.293 57.767 58.100 -0.067 0.000 1.287 139 Y CB 0.443 38.822 38.460 -0.135 0.000 1.146 139 Y HN 0.523 nan 8.280 nan 0.000 0.523 140 T N -3.832 110.766 114.554 0.074 0.000 2.906 140 T HA 0.360 4.710 4.350 0.000 0.000 0.295 140 T C -2.454 172.239 174.700 -0.011 0.000 1.061 140 T CA -2.396 59.724 62.100 0.035 0.000 1.000 140 T CB 2.650 71.537 68.868 0.031 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 1.057 178.319 177.300 -0.064 0.000 1.150 141 P CA 1.005 64.084 63.100 -0.036 0.000 0.832 141 P CB 0.103 31.795 31.700 -0.015 0.000 0.787 142 E N -0.070 120.102 120.200 -0.047 0.000 2.153 142 E HA -0.164 4.186 4.350 0.000 0.000 0.194 142 E C 1.736 178.286 176.600 -0.083 0.000 0.988 142 E CA 1.025 57.390 56.400 -0.058 0.000 0.811 142 E CB -0.676 29.003 29.700 -0.035 0.000 0.746 142 E HN 0.456 nan 8.360 nan 0.000 0.466 143 E N 0.029 120.183 120.200 -0.077 0.000 2.435 143 E HA 0.037 4.388 4.350 0.000 0.000 0.195 143 E C 1.851 178.373 176.600 -0.131 0.000 1.029 143 E CA 0.429 56.776 56.400 -0.088 0.000 0.865 143 E CB 0.068 29.730 29.700 -0.063 0.000 0.833 143 E HN 0.260 nan 8.360 nan 0.000 0.510 144 A N 2.353 125.075 122.820 -0.164 0.000 1.865 144 A HA -0.120 4.201 4.320 0.000 0.000 0.217 144 A C -0.288 177.098 177.584 -0.330 0.000 1.191 144 A CA 1.198 53.105 52.037 -0.215 0.000 0.623 144 A CB -1.447 17.428 19.000 -0.209 0.000 0.826 144 A HN 0.120 nan 8.150 nan 0.000 0.444 145 P HA -0.161 nan 4.420 nan 0.000 0.215 145 P C 1.746 178.891 177.300 -0.258 0.000 1.157 145 P CA 2.153 64.792 63.100 -0.767 0.000 0.874 145 P CB -0.152 31.147 31.700 -0.668 0.000 0.790 146 A N -0.413 122.315 122.820 -0.154 0.000 1.898 146 A HA -0.201 4.119 4.320 0.000 0.000 0.216 146 A C 2.112 179.688 177.584 -0.014 0.000 1.181 146 A CA 1.797 53.799 52.037 -0.057 0.000 0.620 146 A CB -1.037 17.927 19.000 -0.061 0.000 0.819 146 A HN 0.126 nan 8.150 nan 0.000 0.442 147 K N -0.427 119.946 120.400 -0.045 0.000 2.097 147 K HA 0.032 4.353 4.320 0.000 0.000 0.205 147 K C 1.745 178.362 176.600 0.028 0.000 1.050 147 K CA 1.311 57.600 56.287 0.003 0.000 0.938 147 K CB -0.308 32.165 32.500 -0.046 0.000 0.718 147 K HN 0.520 nan 8.250 nan 0.000 0.442 148 I N 1.483 122.045 120.570 -0.014 0.000 2.179 148 I HA -0.302 3.869 4.170 0.000 0.000 0.242 148 I C 1.610 177.762 176.117 0.058 0.000 1.088 148 I CA 1.286 62.602 61.300 0.027 0.000 1.357 148 I CB -0.283 37.764 38.000 0.078 0.000 1.051 148 I HN 0.147 nan 8.210 nan 0.000 0.409 149 D N -0.417 120.039 120.400 0.094 0.000 2.117 149 D HA -0.236 4.404 4.640 0.000 0.000 0.197 149 D C 1.977 178.301 176.300 0.041 0.000 0.987 149 D CA 1.466 55.508 54.000 0.071 0.000 0.829 149 D CB -0.481 40.374 40.800 0.092 0.000 0.961 149 D HN 0.435 nan 8.370 nan 0.000 0.460 150 H N 0.891 119.950 119.070 -0.019 0.000 2.321 150 H HA -0.111 4.445 4.556 0.000 0.000 0.300 150 H C 2.008 177.321 175.328 -0.025 0.000 1.087 150 H CA 2.581 58.615 56.048 -0.023 0.000 1.319 150 H CB -0.286 29.463 29.762 -0.021 0.000 1.379 150 H HN 0.061 nan 8.280 nan 0.000 0.501 151 V N -1.053 118.754 119.914 -0.179 0.000 2.427 151 V HA -0.124 3.996 4.120 0.000 0.000 0.248 151 V C 2.464 178.452 176.094 -0.177 0.000 1.051 151 V CA 1.871 64.039 62.300 -0.220 0.000 1.048 151 V CB -0.807 30.974 31.823 -0.069 0.000 0.666 151 V HN 0.450 nan 8.190 nan 0.000 0.456 152 I N 0.042 120.537 120.570 -0.125 0.000 2.202 152 I HA -0.179 3.991 4.170 0.000 0.000 0.242 152 I C 2.888 178.898 176.117 -0.179 0.000 1.091 152 I CA 1.921 63.142 61.300 -0.132 0.000 1.368 152 I CB -0.419 37.513 38.000 -0.114 0.000 1.058 152 I HN 0.265 nan 8.210 nan 0.000 0.410 153 K N 0.196 120.491 120.400 -0.176 0.000 2.057 153 K HA -0.153 4.168 4.320 0.000 0.000 0.207 153 K C 2.119 178.618 176.600 -0.169 0.000 1.049 153 K CA 1.920 58.102 56.287 -0.176 0.000 0.931 153 K CB -0.309 32.124 32.500 -0.112 0.000 0.714 153 K HN 0.317 nan 8.250 nan 0.000 0.440 154 T N 1.128 115.552 114.554 -0.216 0.000 2.708 154 T HA -0.168 4.182 4.350 0.000 0.000 0.266 154 T C 1.979 176.597 174.700 -0.137 0.000 1.037 154 T CA 1.445 63.427 62.100 -0.196 0.000 1.146 154 T CB -0.292 68.390 68.868 -0.309 0.000 0.865 154 T HN 0.338 nan 8.240 nan 0.000 0.435 155 A N 1.390 124.128 122.820 -0.136 0.000 1.883 155 A HA -0.059 4.261 4.320 0.000 0.000 0.217 155 A C 2.331 179.858 177.584 -0.095 0.000 1.186 155 A CA 1.431 53.409 52.037 -0.098 0.000 0.624 155 A CB -0.969 17.983 19.000 -0.081 0.000 0.822 155 A HN 0.488 nan 8.150 nan 0.000 0.444 156 L N -1.392 119.756 121.223 -0.124 0.000 2.083 156 L HA -0.161 4.180 4.340 0.000 0.000 0.209 156 L C 2.836 179.663 176.870 -0.071 0.000 1.083 156 L CA 1.730 56.501 54.840 -0.116 0.000 0.752 156 L CB -0.463 41.449 42.059 -0.245 0.000 0.899 156 L HN 0.488 nan 8.230 nan 0.000 0.433 157 R N 0.097 120.552 120.500 -0.076 0.000 2.062 157 R HA -0.107 4.233 4.340 0.000 0.000 0.226 157 R C 2.025 178.306 176.300 -0.032 0.000 1.125 157 R CA 1.090 57.168 56.100 -0.038 0.000 0.966 157 R CB 0.130 30.412 30.300 -0.031 0.000 0.861 157 R HN 0.262 nan 8.270 nan 0.000 0.433 158 E N 0.867 121.034 120.200 -0.055 0.000 2.371 158 E HA -0.040 4.310 4.350 0.000 0.000 0.194 158 E C -0.092 176.452 176.600 -0.093 0.000 1.012 158 E CA 0.228 56.587 56.400 -0.067 0.000 0.860 158 E CB 0.287 29.939 29.700 -0.080 0.000 0.811 158 E HN 0.132 nan 8.360 nan 0.000 0.502 159 K N 1.190 121.539 120.400 -0.084 0.000 3.393 159 K HA -0.141 4.179 4.320 0.000 0.000 0.272 159 K C -0.296 176.216 176.600 -0.147 0.000 1.004 159 K CA 0.707 56.941 56.287 -0.090 0.000 0.764 159 K CB -1.281 31.173 32.500 -0.076 0.000 1.373 159 K HN 0.087 nan 8.250 nan 0.000 0.458 160 K N -0.753 119.557 120.400 -0.149 0.000 2.512 160 K HA 0.523 4.843 4.320 0.000 0.000 0.263 160 K C -2.654 173.901 176.600 -0.074 0.000 0.966 160 K CA -2.153 54.010 56.287 -0.206 0.000 0.851 160 K CB 2.010 34.326 32.500 -0.307 0.000 1.395 160 K HN -0.187 nan 8.250 nan 0.000 0.440 161 P HA 0.204 nan 4.420 nan 0.000 0.274 161 P C -0.421 176.915 177.300 0.060 0.000 1.237 161 P CA -0.507 62.616 63.100 0.039 0.000 0.793 161 P CB 0.653 32.390 31.700 0.063 0.000 0.977 162 V N -1.249 118.697 119.914 0.054 0.000 3.160 162 V HA 0.667 4.787 4.120 0.000 0.000 0.310 162 V C -1.573 174.600 176.094 0.131 0.000 1.181 162 V CA -1.126 61.215 62.300 0.068 0.000 1.047 162 V CB 2.057 33.882 31.823 0.003 0.000 1.068 162 V HN 0.519 nan 8.190 nan 0.000 0.441 163 Y N 1.475 121.776 120.300 0.002 0.000 2.391 163 Y HA 0.826 5.377 4.550 0.000 0.000 0.341 163 Y C -1.322 174.589 175.900 0.019 0.000 0.965 163 Y CA -0.975 57.140 58.100 0.025 0.000 1.067 163 Y CB 1.859 40.334 38.460 0.026 0.000 1.199 163 Y HN 0.852 nan 8.280 nan 0.000 0.450 164 L N 6.474 127.348 121.223 -0.581 0.000 2.410 164 L HA 0.471 4.811 4.340 0.000 0.000 0.270 164 L C -1.297 175.126 176.870 -0.744 0.000 0.983 164 L CA -0.777 53.768 54.840 -0.492 0.000 0.822 164 L CB 2.294 44.209 42.059 -0.240 0.000 1.285 164 L HN 0.786 nan 8.230 nan 0.000 0.409 165 E N 4.243 124.138 120.200 -0.510 0.000 2.238 165 E HA 0.703 5.053 4.350 0.000 0.000 0.267 165 E C -1.358 175.127 176.600 -0.192 0.000 0.887 165 E CA -0.815 55.408 56.400 -0.295 0.000 0.769 165 E CB 2.801 32.453 29.700 -0.081 0.000 1.187 165 E HN 0.450 nan 8.360 nan 0.000 0.416 166 I N 1.936 122.436 120.570 -0.117 0.000 2.478 166 I HA 0.390 4.560 4.170 0.000 0.000 0.287 166 I C -0.124 175.976 176.117 -0.028 0.000 1.042 166 I CA -1.171 60.076 61.300 -0.089 0.000 1.067 166 I CB 1.940 39.901 38.000 -0.065 0.000 1.233 166 I HN 0.777 nan 8.210 nan 0.000 0.431 167 A N 4.283 127.101 122.820 -0.004 0.000 2.567 167 A HA -0.004 4.316 4.320 0.000 0.000 0.240 167 A C 1.475 179.094 177.584 0.057 0.000 1.053 167 A CA 0.086 52.159 52.037 0.060 0.000 0.755 167 A CB 0.001 19.084 19.000 0.138 0.000 0.978 167 A HN 1.130 nan 8.150 nan 0.000 0.507 168 C N 1.927 121.277 119.300 0.083 0.000 2.419 168 C HA -0.093 4.367 4.460 0.000 0.000 0.281 168 C C 1.688 176.729 174.990 0.084 0.000 1.336 168 C CA 0.898 59.986 59.018 0.117 0.000 1.770 168 C CB -1.322 26.555 27.740 0.228 0.000 1.929 168 C HN 0.901 nan 8.230 nan 0.000 0.509 169 N N 2.262 121.007 118.700 0.075 0.000 2.322 169 N HA 0.041 4.781 4.740 0.000 0.000 0.194 169 N C 1.072 176.610 175.510 0.046 0.000 1.126 169 N CA 0.787 53.871 53.050 0.058 0.000 0.845 169 N CB -0.692 37.829 38.487 0.057 0.000 0.976 169 N HN 0.864 nan 8.380 nan 0.000 0.475 170 I N -4.899 115.697 120.570 0.043 0.000 4.082 170 I HA 0.484 4.654 4.170 0.000 0.000 0.337 170 I C 1.604 177.735 176.117 0.023 0.000 1.352 170 I CA -0.377 60.941 61.300 0.030 0.000 1.097 170 I CB 0.284 38.300 38.000 0.026 0.000 1.048 170 I HN -0.057 nan 8.210 nan 0.000 0.393 171 A N 1.101 123.937 122.820 0.027 0.000 2.019 171 A HA -0.076 4.244 4.320 0.000 0.000 0.219 171 A C 2.272 179.874 177.584 0.030 0.000 1.164 171 A CA 1.979 54.031 52.037 0.025 0.000 0.644 171 A CB -0.549 18.468 19.000 0.029 0.000 0.805 171 A HN 0.470 nan 8.150 nan 0.000 0.449 172 S N -0.764 114.953 115.700 0.029 0.000 2.556 172 S HA 0.312 4.782 4.470 0.000 0.000 0.216 172 S C 0.603 175.219 174.600 0.026 0.000 0.970 172 S CA -0.216 58.000 58.200 0.027 0.000 0.912 172 S CB -0.244 62.969 63.200 0.022 0.000 0.790 172 S HN 0.519 nan 8.310 nan 0.000 0.504 173 M N 2.569 122.185 119.600 0.026 0.000 2.250 173 M HA 0.292 4.772 4.480 0.000 0.000 0.344 173 M C -2.567 173.751 176.300 0.030 0.000 1.150 173 M CA -2.025 53.289 55.300 0.024 0.000 1.147 173 M CB 0.254 32.865 32.600 0.019 0.000 1.498 173 M HN -0.194 nan 8.290 nan 0.000 0.461 174 P HA 0.115 nan 4.420 nan 0.000 0.268 174 P C -1.027 176.296 177.300 0.039 0.000 1.205 174 P CA -0.438 62.690 63.100 0.046 0.000 0.771 174 P CB 0.413 32.135 31.700 0.037 0.000 0.858 175 C N 0.117 119.455 119.300 0.063 0.000 3.336 175 C HA 0.879 5.339 4.460 0.000 0.000 0.339 175 C C 0.124 175.158 174.990 0.072 0.000 1.468 175 C CA -1.091 57.940 59.018 0.022 0.000 1.287 175 C CB 0.965 28.670 27.740 -0.058 0.000 1.682 175 C HN 0.657 nan 8.230 nan 0.000 0.451 176 A N 0.665 123.500 122.820 0.025 0.000 2.475 176 A HA 0.566 4.886 4.320 0.000 0.000 0.239 176 A C 0.609 178.299 177.584 0.176 0.000 1.087 176 A CA 0.556 52.639 52.037 0.076 0.000 0.779 176 A CB -0.507 18.513 19.000 0.033 0.000 1.036 176 A HN 2.410 nan 8.150 nan 0.000 0.506 177 A N 1.515 124.406 122.820 0.117 0.000 2.302 177 A HA 0.686 5.006 4.320 0.000 0.000 0.285 177 A C -2.410 175.085 177.584 -0.149 0.000 1.105 177 A CA -1.495 50.474 52.037 -0.113 0.000 0.816 177 A CB -0.274 18.718 19.000 -0.014 0.000 1.067 177 A HN 0.651 nan 8.150 nan 0.000 0.489 178 P HA 0.390 nan 4.420 nan 0.000 0.279 178 P C 0.442 177.579 177.300 -0.271 0.000 1.239 178 P CA 0.032 62.811 63.100 -0.534 0.000 0.789 178 P CB 1.096 32.217 31.700 -0.965 0.000 0.933 179 G N 2.611 111.324 108.800 -0.145 0.000 2.494 179 G HA2 0.426 4.386 3.960 0.000 0.000 0.270 179 G HA3 0.426 4.386 3.960 0.000 0.000 0.270 179 G C -2.415 172.435 174.900 -0.084 0.000 1.423 179 G CA -1.294 43.757 45.100 -0.083 0.000 1.055 179 G HN 0.329 nan 8.290 nan 0.000 0.536 180 P HA 0.229 nan 4.420 nan 0.000 0.267 180 P C 0.626 177.921 177.300 -0.009 0.000 1.200 180 P CA 0.394 63.480 63.100 -0.023 0.000 0.772 180 P CB 1.036 32.732 31.700 -0.006 0.000 0.855 181 A N 2.669 125.497 122.820 0.013 0.000 1.940 181 A HA -0.194 4.126 4.320 0.000 0.000 0.219 181 A C 2.125 179.806 177.584 0.162 0.000 1.176 181 A CA 2.150 54.231 52.037 0.074 0.000 0.631 181 A CB -1.692 17.370 19.000 0.104 0.000 0.814 181 A HN 0.623 nan 8.150 nan 0.000 0.446 182 S N 0.373 116.145 115.700 0.119 0.000 2.420 182 S HA -0.078 4.393 4.470 0.000 0.000 0.237 182 S C 1.978 176.662 174.600 0.139 0.000 1.023 182 S CA 1.320 59.606 58.200 0.143 0.000 0.991 182 S CB -0.737 62.497 63.200 0.056 0.000 0.792 182 S HN 0.963 nan 8.310 nan 0.000 0.488 183 A N 1.856 124.718 122.820 0.071 0.000 2.019 183 A HA 0.134 4.455 4.320 0.000 0.000 0.219 183 A C 2.212 179.798 177.584 0.004 0.000 1.164 183 A CA 1.280 53.338 52.037 0.034 0.000 0.644 183 A CB -0.750 18.256 19.000 0.010 0.000 0.805 183 A HN 0.582 nan 8.150 nan 0.000 0.449 184 L N -2.551 118.652 121.223 -0.033 0.000 2.313 184 L HA -0.007 4.333 4.340 0.000 0.000 0.214 184 L C 1.693 178.348 176.870 -0.358 0.000 1.119 184 L CA 0.722 55.426 54.840 -0.227 0.000 0.809 184 L CB -0.294 41.540 42.059 -0.375 0.000 0.933 184 L HN 0.385 nan 8.230 nan 0.000 0.449 185 F N -1.075 118.857 119.950 -0.029 0.000 2.749 185 F HA 0.121 4.648 4.527 0.000 0.000 0.300 185 F C 1.063 176.844 175.800 -0.032 0.000 1.103 185 F CA -0.715 57.264 58.000 -0.034 0.000 1.342 185 F CB -0.285 38.691 39.000 -0.040 0.000 1.098 185 F HN -0.021 nan 8.300 nan 0.000 0.586 186 N N 1.861 120.627 118.700 0.110 0.000 2.411 186 N HA -0.004 4.736 4.740 0.000 0.000 0.265 186 N C -0.911 174.626 175.510 0.044 0.000 1.266 186 N CA 0.638 53.727 53.050 0.066 0.000 0.889 186 N CB 0.084 38.597 38.487 0.044 0.000 1.069 186 N HN 0.066 nan 8.380 nan 0.000 0.476 187 D N 0.590 121.017 120.400 0.045 0.000 2.596 187 D HA 0.156 4.797 4.640 0.000 0.000 0.234 187 D C -1.009 175.333 176.300 0.070 0.000 1.181 187 D CA -0.626 53.403 54.000 0.050 0.000 0.856 187 D CB 1.058 41.879 40.800 0.035 0.000 1.498 187 D HN 0.590 nan 8.370 nan 0.000 0.446 188 E N 0.658 120.922 120.200 0.107 0.000 2.415 188 E HA 0.438 4.789 4.350 0.000 0.000 0.262 188 E C -0.501 176.230 176.600 0.218 0.000 1.038 188 E CA -0.677 55.798 56.400 0.124 0.000 0.921 188 E CB 0.812 30.569 29.700 0.095 0.000 0.950 188 E HN 0.350 nan 8.360 nan 0.000 0.438 189 A N 3.044 125.955 122.820 0.152 0.000 2.272 189 A HA 0.283 4.603 4.320 0.000 0.000 0.275 189 A C 0.056 177.752 177.584 0.186 0.000 1.096 189 A CA -0.632 51.512 52.037 0.179 0.000 0.822 189 A CB 0.679 19.733 19.000 0.089 0.000 1.088 189 A HN 0.657 nan 8.150 nan 0.000 0.495 190 S N 0.300 116.128 115.700 0.212 0.000 2.558 190 S HA 0.095 4.565 4.470 0.000 0.000 0.288 190 S C 0.072 174.686 174.600 0.023 0.000 1.318 190 S CA 0.099 58.331 58.200 0.053 0.000 1.056 190 S CB 0.183 63.429 63.200 0.078 0.000 0.853 190 S HN 0.736 nan 8.310 nan 0.000 0.505 191 D N 1.275 121.669 120.400 -0.010 0.000 2.401 191 D HA 0.059 4.700 4.640 0.000 0.000 0.254 191 D C 1.044 177.351 176.300 0.011 0.000 1.192 191 D CA 0.028 54.031 54.000 0.005 0.000 0.885 191 D CB 0.662 41.464 40.800 0.004 0.000 1.147 191 D HN 0.509 nan 8.370 nan 0.000 0.478 192 E N 3.698 123.907 120.200 0.015 0.000 2.058 192 E HA -0.213 4.137 4.350 0.000 0.000 0.194 192 E C 1.818 178.421 176.600 0.006 0.000 0.997 192 E CA 1.854 58.261 56.400 0.011 0.000 0.801 192 E CB -0.353 29.354 29.700 0.012 0.000 0.746 192 E HN 0.586 nan 8.360 nan 0.000 0.450 193 A N -0.207 122.621 122.820 0.015 0.000 1.908 193 A HA -0.192 4.128 4.320 0.000 0.000 0.218 193 A C 2.446 180.043 177.584 0.022 0.000 1.181 193 A CA 2.097 54.147 52.037 0.021 0.000 0.627 193 A CB -0.781 18.239 19.000 0.034 0.000 0.818 193 A HN 0.301 nan 8.150 nan 0.000 0.445 194 S N -0.542 115.181 115.700 0.038 0.000 2.368 194 S HA -0.121 4.349 4.470 0.000 0.000 0.224 194 S C 1.870 176.416 174.600 -0.090 0.000 1.029 194 S CA 1.329 59.565 58.200 0.059 0.000 0.988 194 S CB -0.462 62.801 63.200 0.104 0.000 0.838 194 S HN 0.518 nan 8.310 nan 0.000 0.462 195 L N 3.046 124.237 121.223 -0.053 0.000 1.989 195 L HA -0.105 4.235 4.340 0.000 0.000 0.211 195 L C 1.720 178.539 176.870 -0.085 0.000 1.071 195 L CA 1.822 56.631 54.840 -0.053 0.000 0.749 195 L CB -1.037 41.020 42.059 -0.002 0.000 0.890 195 L HN 0.151 nan 8.230 nan 0.000 0.431 196 N N 0.178 118.837 118.700 -0.069 0.000 2.120 196 N HA -0.143 4.597 4.740 0.000 0.000 0.188 196 N C 1.810 177.247 175.510 -0.121 0.000 1.024 196 N CA 1.654 54.663 53.050 -0.069 0.000 0.852 196 N CB -0.463 38.004 38.487 -0.033 0.000 1.003 196 N HN 0.558 nan 8.380 nan 0.000 0.424 197 A N 1.021 123.739 122.820 -0.171 0.000 1.898 197 A HA 0.065 4.385 4.320 0.000 0.000 0.216 197 A C 2.384 179.607 177.584 -0.602 0.000 1.181 197 A CA 1.789 53.685 52.037 -0.235 0.000 0.620 197 A CB -0.715 18.262 19.000 -0.039 0.000 0.819 197 A HN 0.317 nan 8.150 nan 0.000 0.442 198 A N -0.522 121.715 122.820 -0.972 0.000 1.902 198 A HA 0.007 4.327 4.320 0.000 0.000 0.217 198 A C 2.235 179.682 177.584 -0.230 0.000 1.181 198 A CA 1.779 53.211 52.037 -1.009 0.000 0.623 198 A CB -0.913 17.619 19.000 -0.779 0.000 0.818 198 A HN 0.363 nan 8.150 nan 0.000 0.443 199 V N 0.327 120.187 119.914 -0.089 0.000 2.261 199 V HA -0.224 3.896 4.120 0.000 0.000 0.246 199 V C 2.607 178.681 176.094 -0.034 0.000 1.047 199 V CA 2.159 64.438 62.300 -0.036 0.000 1.015 199 V CB -0.772 31.000 31.823 -0.085 0.000 0.642 199 V HN 0.509 nan 8.190 nan 0.000 0.446 200 E N 0.001 120.170 120.200 -0.052 0.000 2.070 200 E HA -0.224 4.127 4.350 0.000 0.000 0.197 200 E C 2.248 178.866 176.600 0.029 0.000 1.004 200 E CA 1.263 57.657 56.400 -0.010 0.000 0.805 200 E CB -0.420 29.275 29.700 -0.009 0.000 0.744 200 E HN 0.583 nan 8.360 nan 0.000 0.451 201 E N 0.124 120.336 120.200 0.019 0.000 2.153 201 E HA -0.098 4.252 4.350 0.000 0.000 0.194 201 E C 2.081 178.766 176.600 0.143 0.000 0.988 201 E CA 1.024 57.486 56.400 0.103 0.000 0.811 201 E CB -0.344 29.457 29.700 0.168 0.000 0.746 201 E HN 0.278 nan 8.360 nan 0.000 0.466 202 T N 1.849 116.471 114.554 0.115 0.000 2.777 202 T HA -0.060 4.290 4.350 0.000 0.000 0.266 202 T C 2.161 176.973 174.700 0.187 0.000 1.040 202 T CA 0.690 62.892 62.100 0.169 0.000 1.141 202 T CB -0.187 68.775 68.868 0.157 0.000 0.868 202 T HN 0.099 nan 8.240 nan 0.000 0.444 203 L N 0.452 121.745 121.223 0.116 0.000 2.017 203 L HA -0.123 4.217 4.340 0.000 0.000 0.208 203 L C 2.656 179.590 176.870 0.107 0.000 1.073 203 L CA 1.488 56.387 54.840 0.098 0.000 0.745 203 L CB -0.525 41.568 42.059 0.057 0.000 0.894 203 L HN 0.207 nan 8.230 nan 0.000 0.432 204 K N -0.589 119.881 120.400 0.117 0.000 2.097 204 K HA -0.205 4.115 4.320 0.000 0.000 0.206 204 K C 2.016 178.700 176.600 0.141 0.000 1.049 204 K CA 1.478 57.832 56.287 0.112 0.000 0.933 204 K CB -0.224 32.345 32.500 0.115 0.000 0.717 204 K HN 0.083 nan 8.250 nan 0.000 0.442 205 F N 1.635 121.616 119.950 0.052 0.000 2.146 205 F HA -0.070 4.457 4.527 0.000 0.000 0.298 205 F C 1.667 177.495 175.800 0.047 0.000 1.096 205 F CA 1.113 59.145 58.000 0.053 0.000 1.275 205 F CB 0.039 39.079 39.000 0.066 0.000 1.008 205 F HN -0.054 nan 8.300 nan 0.000 0.480 206 I N -1.938 118.682 120.570 0.084 0.000 3.812 206 I HA 0.337 4.507 4.170 0.000 0.000 0.320 206 I C 1.890 177.993 176.117 -0.025 0.000 1.276 206 I CA 0.632 61.927 61.300 -0.008 0.000 1.164 206 I CB -0.860 37.208 38.000 0.113 0.000 1.009 206 I HN 0.057 nan 8.210 nan 0.000 0.431 207 A N 2.522 125.332 122.820 -0.017 0.000 1.873 207 A HA -0.202 4.118 4.320 0.000 0.000 0.218 207 A C 1.710 179.273 177.584 -0.034 0.000 1.193 207 A CA 1.872 53.903 52.037 -0.011 0.000 0.629 207 A CB -0.791 18.209 19.000 0.000 0.000 0.826 207 A HN 0.687 nan 8.150 nan 0.000 0.447 208 N N -0.286 118.373 118.700 -0.068 0.000 2.453 208 N HA 0.191 4.931 4.740 0.000 0.000 0.270 208 N C -0.886 174.565 175.510 -0.098 0.000 1.195 208 N CA -0.058 52.951 53.050 -0.068 0.000 0.902 208 N CB 0.429 38.879 38.487 -0.061 0.000 1.186 208 N HN 0.333 nan 8.380 nan 0.000 0.510 209 R N 0.517 120.955 120.500 -0.102 0.000 2.487 209 R HA 0.089 4.429 4.340 0.000 0.000 0.288 209 R C -0.209 176.061 176.300 -0.051 0.000 1.394 209 R CA -0.396 55.641 56.100 -0.106 0.000 1.155 209 R CB 1.255 31.445 30.300 -0.184 0.000 1.156 209 R HN 0.032 nan 8.270 nan 0.000 0.553 210 D N 2.019 122.398 120.400 -0.035 0.000 2.149 210 D HA -0.075 4.565 4.640 0.000 0.000 0.201 210 D C -0.144 176.155 176.300 -0.002 0.000 0.972 210 D CA 1.185 55.179 54.000 -0.011 0.000 0.835 210 D CB 0.532 41.331 40.800 -0.002 0.000 0.966 210 D HN 0.167 nan 8.370 nan 0.000 0.476 211 K N 0.574 120.964 120.400 -0.016 0.000 2.150 211 K HA 0.242 4.562 4.320 0.000 0.000 0.261 211 K C -0.995 175.605 176.600 -0.000 0.000 1.127 211 K CA -0.276 56.004 56.287 -0.013 0.000 0.989 211 K CB 1.475 33.936 32.500 -0.065 0.000 1.475 211 K HN -0.059 nan 8.250 nan 0.000 0.391 212 V N 2.606 122.533 119.914 0.022 0.000 2.350 212 V HA 0.366 4.487 4.120 0.000 0.000 0.276 212 V C 0.113 176.230 176.094 0.039 0.000 1.028 212 V CA -0.849 61.479 62.300 0.047 0.000 0.860 212 V CB 1.204 33.066 31.823 0.064 0.000 0.990 212 V HN 0.690 nan 8.190 nan 0.000 0.453 213 A N 5.012 127.862 122.820 0.049 0.000 2.312 213 A HA 0.847 5.167 4.320 0.000 0.000 0.326 213 A C -0.585 177.030 177.584 0.052 0.000 1.172 213 A CA -0.542 51.512 52.037 0.029 0.000 0.821 213 A CB 1.445 20.459 19.000 0.022 0.000 1.166 213 A HN 0.626 nan 8.150 nan 0.000 0.493 214 V N 2.671 122.593 119.914 0.012 0.000 2.398 214 V HA 0.390 4.510 4.120 0.000 0.000 0.286 214 V C -0.667 175.421 176.094 -0.011 0.000 1.026 214 V CA -0.406 61.919 62.300 0.043 0.000 0.868 214 V CB 1.190 33.032 31.823 0.032 0.000 0.982 214 V HN 0.744 nan 8.190 nan 0.000 0.443 215 L N 6.737 127.982 121.223 0.035 0.000 2.294 215 L HA 0.564 4.904 4.340 0.000 0.000 0.283 215 L C -0.308 176.567 176.870 0.008 0.000 1.015 215 L CA 0.051 54.901 54.840 0.017 0.000 0.831 215 L CB 1.570 43.677 42.059 0.079 0.000 1.217 215 L HN 0.451 nan 8.230 nan 0.000 0.420 216 V N 5.407 125.303 119.914 -0.029 0.000 2.432 216 V HA 0.614 4.734 4.120 0.000 0.000 0.271 216 V C 0.974 177.055 176.094 -0.022 0.000 1.046 216 V CA 0.031 62.335 62.300 0.007 0.000 0.945 216 V CB 0.677 32.521 31.823 0.035 0.000 0.992 216 V HN 0.888 nan 8.190 nan 0.000 0.471 217 G N 2.686 111.480 108.800 -0.011 0.000 2.521 217 G HA2 0.438 4.398 3.960 0.000 0.000 0.323 217 G HA3 0.438 4.398 3.960 0.000 0.000 0.323 217 G C 0.813 175.719 174.900 0.010 0.000 1.211 217 G CA 0.156 45.206 45.100 -0.085 0.000 0.979 217 G HN 0.789 nan 8.290 nan 0.000 0.490 218 S N -1.281 114.375 115.700 -0.074 0.000 2.603 218 S HA 0.050 4.521 4.470 0.000 0.000 0.220 218 S C 1.277 176.003 174.600 0.210 0.000 0.967 218 S CA 0.356 58.566 58.200 0.016 0.000 0.920 218 S CB 0.068 63.172 63.200 -0.160 0.000 0.773 218 S HN 0.504 nan 8.310 nan 0.000 0.529 219 K N 0.232 120.690 120.400 0.097 0.000 2.397 219 K HA 0.350 4.670 4.320 0.000 0.000 0.202 219 K C 1.141 177.763 176.600 0.036 0.000 1.022 219 K CA -0.187 56.133 56.287 0.056 0.000 1.141 219 K CB 0.057 32.551 32.500 -0.011 0.000 0.857 219 K HN 0.177 nan 8.250 nan 0.000 0.514 220 L N 1.455 122.733 121.223 0.093 0.000 2.083 220 L HA -0.127 4.213 4.340 0.000 0.000 0.209 220 L C 2.307 179.085 176.870 -0.153 0.000 1.083 220 L CA 1.736 56.582 54.840 0.010 0.000 0.752 220 L CB -0.200 41.924 42.059 0.108 0.000 0.899 220 L HN 0.101 nan 8.230 nan 0.000 0.433 221 R N -0.795 119.476 120.500 -0.381 0.000 2.092 221 R HA -0.099 4.241 4.340 0.000 0.000 0.231 221 R C 2.152 178.331 176.300 -0.202 0.000 1.119 221 R CA 1.177 57.020 56.100 -0.429 0.000 0.970 221 R CB -0.330 29.538 30.300 -0.720 0.000 0.864 221 R HN 0.432 nan 8.270 nan 0.000 0.440 222 A N 0.642 123.386 122.820 -0.126 0.000 1.972 222 A HA -0.067 4.253 4.320 0.000 0.000 0.219 222 A C 2.176 179.725 177.584 -0.058 0.000 1.169 222 A CA 1.591 53.584 52.037 -0.072 0.000 0.635 222 A CB -0.549 18.422 19.000 -0.049 0.000 0.810 222 A HN 0.515 nan 8.150 nan 0.000 0.446 223 A N -1.509 121.279 122.820 -0.053 0.000 2.238 223 A HA 0.406 4.726 4.320 0.000 0.000 0.208 223 A C 1.757 179.314 177.584 -0.044 0.000 1.177 223 A CA 1.106 53.127 52.037 -0.027 0.000 0.804 223 A CB -1.058 17.940 19.000 -0.003 0.000 0.823 223 A HN 1.863 nan 8.150 nan 0.000 0.482 224 G N -1.679 107.076 108.800 -0.075 0.000 2.305 224 G HA2 -0.019 3.941 3.960 0.000 0.000 0.287 224 G HA3 -0.019 3.941 3.960 0.000 0.000 0.287 224 G C 0.620 175.480 174.900 -0.066 0.000 1.036 224 G CA 0.449 45.499 45.100 -0.083 0.000 0.887 224 G HN 1.576 nan 8.290 nan 0.000 0.505 225 A N -1.145 121.641 122.820 -0.056 0.000 2.564 225 A HA 0.606 4.926 4.320 0.000 0.000 0.279 225 A C 1.425 179.006 177.584 -0.006 0.000 1.232 225 A CA 1.011 53.038 52.037 -0.018 0.000 0.950 225 A CB 0.198 19.207 19.000 0.014 0.000 1.138 225 A HN 0.488 nan 8.150 nan 0.000 0.526 226 E N 0.281 120.451 120.200 -0.050 0.000 2.051 226 E HA -0.234 4.117 4.350 0.000 0.000 0.192 226 E C 1.774 178.361 176.600 -0.023 0.000 0.991 226 E CA 1.464 57.842 56.400 -0.036 0.000 0.799 226 E CB -0.021 29.612 29.700 -0.111 0.000 0.748 226 E HN 0.789 nan 8.360 nan 0.000 0.449 227 E N 0.498 120.670 120.200 -0.045 0.000 2.077 227 E HA -0.204 4.146 4.350 0.000 0.000 0.193 227 E C 2.011 178.608 176.600 -0.005 0.000 0.989 227 E CA 1.009 57.382 56.400 -0.044 0.000 0.800 227 E CB -0.065 29.605 29.700 -0.051 0.000 0.746 227 E HN 0.223 nan 8.360 nan 0.000 0.452 228 A N 0.980 123.809 122.820 0.015 0.000 1.969 228 A HA -0.034 4.286 4.320 0.000 0.000 0.218 228 A C 2.330 179.982 177.584 0.114 0.000 1.169 228 A CA 1.504 53.567 52.037 0.044 0.000 0.635 228 A CB -0.565 18.451 19.000 0.026 0.000 0.810 228 A HN 0.409 nan 8.150 nan 0.000 0.445 229 A N -0.444 122.462 122.820 0.143 0.000 1.933 229 A HA 0.011 4.331 4.320 0.000 0.000 0.218 229 A C 2.187 179.974 177.584 0.339 0.000 1.175 229 A CA 1.752 53.954 52.037 0.276 0.000 0.628 229 A CB -0.781 18.401 19.000 0.304 0.000 0.814 229 A HN 0.372 nan 8.150 nan 0.000 0.444 230 V N 0.295 120.309 119.914 0.166 0.000 2.358 230 V HA -0.245 3.875 4.120 0.000 0.000 0.246 230 V C 2.419 178.556 176.094 0.072 0.000 1.047 230 V CA 2.163 64.497 62.300 0.057 0.000 1.035 230 V CB -0.659 31.072 31.823 -0.154 0.000 0.658 230 V HN 0.505 nan 8.190 nan 0.000 0.452 231 K N -0.495 119.944 120.400 0.066 0.000 2.057 231 K HA -0.202 4.118 4.320 0.000 0.000 0.207 231 K C 2.151 178.800 176.600 0.082 0.000 1.049 231 K CA 1.862 58.181 56.287 0.054 0.000 0.931 231 K CB -0.424 32.103 32.500 0.046 0.000 0.714 231 K HN 0.474 nan 8.250 nan 0.000 0.440 232 F N 1.780 121.726 119.950 -0.006 0.000 2.134 232 F HA -0.147 4.380 4.527 0.000 0.000 0.299 232 F C 2.143 177.920 175.800 -0.038 0.000 1.097 232 F CA 1.377 59.358 58.000 -0.031 0.000 1.264 232 F CB -0.440 38.541 39.000 -0.033 0.000 1.001 232 F HN -0.051 nan 8.300 nan 0.000 0.479 233 A N -0.231 122.427 122.820 -0.271 0.000 1.968 233 A HA -0.093 4.227 4.320 0.000 0.000 0.217 233 A C 1.908 179.168 177.584 -0.539 0.000 1.169 233 A CA 1.540 53.294 52.037 -0.472 0.000 0.638 233 A CB -0.868 18.088 19.000 -0.073 0.000 0.812 233 A HN 0.413 nan 8.150 nan 0.000 0.446 234 D N 0.375 120.615 120.400 -0.266 0.000 2.117 234 D HA -0.056 4.584 4.640 0.000 0.000 0.197 234 D C 2.191 178.385 176.300 -0.178 0.000 0.987 234 D CA 1.526 55.424 54.000 -0.169 0.000 0.829 234 D CB -0.334 40.468 40.800 0.004 0.000 0.961 234 D HN 0.416 nan 8.370 nan 0.000 0.460 235 A N 0.378 123.088 122.820 -0.184 0.000 1.930 235 A HA -0.085 4.235 4.320 0.000 0.000 0.217 235 A C 2.144 179.605 177.584 -0.205 0.000 1.175 235 A CA 0.826 52.779 52.037 -0.140 0.000 0.627 235 A CB -0.585 18.369 19.000 -0.076 0.000 0.815 235 A HN 0.244 nan 8.150 nan 0.000 0.443 236 L N -0.761 120.221 121.223 -0.402 0.000 2.109 236 L HA 0.191 4.531 4.340 0.000 0.000 0.207 236 L C 1.713 178.432 176.870 -0.251 0.000 1.086 236 L CA 2.000 56.608 54.840 -0.388 0.000 0.760 236 L CB -0.511 41.120 42.059 -0.713 0.000 0.910 236 L HN 0.727 nan 8.230 nan 0.000 0.437 237 G N -1.344 107.258 108.800 -0.330 0.000 2.153 237 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 237 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 237 G C 0.642 175.540 174.900 -0.004 0.000 0.994 237 G CA 0.302 45.340 45.100 -0.103 0.000 0.698 237 G HN 0.865 nan 8.290 nan 0.000 0.521 238 G N -0.715 108.003 108.800 -0.137 0.000 2.535 238 G HA2 0.789 4.749 3.960 0.000 0.000 0.303 238 G HA3 0.789 4.749 3.960 0.000 0.000 0.303 238 G C 0.417 175.318 174.900 0.001 0.000 1.237 238 G CA 0.206 45.281 45.100 -0.043 0.000 0.986 238 G HN 1.500 nan 8.290 nan 0.000 0.494 239 A N -0.972 121.848 122.820 0.000 0.000 2.401 239 A HA 0.549 4.869 4.320 0.000 0.000 0.259 239 A C -0.281 177.234 177.584 -0.115 0.000 1.103 239 A CA -0.211 51.797 52.037 -0.049 0.000 0.789 239 A CB 0.638 19.601 19.000 -0.063 0.000 1.035 239 A HN 0.804 nan 8.150 nan 0.000 0.491 240 V N 1.864 121.674 119.914 -0.174 0.000 2.409 240 V HA 0.677 4.797 4.120 0.000 0.000 0.291 240 V C 0.386 176.299 176.094 -0.301 0.000 1.020 240 V CA -0.126 62.009 62.300 -0.274 0.000 0.848 240 V CB 1.156 32.663 31.823 -0.527 0.000 0.990 240 V HN 1.216 nan 8.190 nan 0.000 0.430 241 A N 3.237 125.910 122.820 -0.245 0.000 2.374 241 A HA 0.923 5.243 4.320 0.000 0.000 0.317 241 A C 0.062 177.585 177.584 -0.102 0.000 1.094 241 A CA -0.552 51.342 52.037 -0.238 0.000 0.765 241 A CB 1.695 20.572 19.000 -0.206 0.000 1.268 241 A HN 0.878 nan 8.150 nan 0.000 0.438 242 T N 0.148 114.689 114.554 -0.022 0.000 2.867 242 T HA 0.628 4.978 4.350 0.000 0.000 0.282 242 T C 0.297 174.916 174.700 -0.135 0.000 1.000 242 T CA -0.545 61.533 62.100 -0.037 0.000 1.042 242 T CB 0.543 69.424 68.868 0.022 0.000 0.973 242 T HN 0.544 nan 8.240 nan 0.000 0.465 243 M N 2.076 121.566 119.600 -0.182 0.000 2.232 243 M HA 0.342 4.822 4.480 0.000 0.000 0.321 243 M C 1.945 177.962 176.300 -0.473 0.000 1.101 243 M CA -0.536 54.587 55.300 -0.293 0.000 1.181 243 M CB 0.372 32.801 32.600 -0.285 0.000 1.432 243 M HN 0.949 nan 8.290 nan 0.000 0.457 244 A N 1.768 124.105 122.820 -0.805 0.000 1.884 244 A HA -0.186 4.134 4.320 0.000 0.000 0.219 244 A C 2.084 179.152 177.584 -0.859 0.000 1.197 244 A CA 2.470 53.839 52.037 -1.113 0.000 0.637 244 A CB -1.198 16.348 19.000 -2.423 0.000 0.827 244 A HN 0.960 nan 8.150 nan 0.000 0.450 245 A N -1.190 121.138 122.820 -0.820 0.000 2.209 245 A HA 0.413 4.733 4.320 0.000 0.000 0.212 245 A C 1.864 179.086 177.584 -0.604 0.000 1.158 245 A CA 1.348 53.004 52.037 -0.635 0.000 0.742 245 A CB -0.569 18.101 19.000 -0.550 0.000 0.790 245 A HN 1.140 nan 8.150 nan 0.000 0.472 246 A N -0.674 121.772 122.820 -0.622 0.000 2.423 246 A HA 0.355 4.676 4.320 0.000 0.000 0.246 246 A C 0.843 178.000 177.584 -0.711 0.000 1.278 246 A CA -0.167 51.349 52.037 -0.869 0.000 0.903 246 A CB -0.321 18.452 19.000 -0.378 0.000 0.997 246 A HN 0.261 nan 8.150 nan 0.000 0.510 247 K N 1.396 121.517 120.400 -0.465 0.000 2.466 247 K HA 0.135 4.456 4.320 0.000 0.000 0.278 247 K C 1.013 177.471 176.600 -0.236 0.000 1.048 247 K CA 1.297 57.433 56.287 -0.252 0.000 1.088 247 K CB -0.201 32.230 32.500 -0.116 0.000 0.884 247 K HN 1.084 nan 8.250 nan 0.000 0.478 248 S N 2.652 118.300 115.700 -0.087 0.000 2.765 248 S HA -0.152 4.318 4.470 0.000 0.000 0.266 248 S C 0.739 175.484 174.600 0.241 0.000 1.302 248 S CA 0.768 58.983 58.200 0.025 0.000 1.274 248 S CB -2.221 60.984 63.200 0.009 0.000 1.559 248 S HN 0.495 nan 8.310 nan 0.000 0.658 249 F N 1.009 120.936 119.950 -0.039 0.000 2.748 249 F HA 0.584 5.111 4.527 0.000 0.000 0.299 249 F C 0.815 176.649 175.800 0.058 0.000 1.154 249 F CA -0.407 57.591 58.000 -0.004 0.000 1.446 249 F CB -0.277 38.726 39.000 0.005 0.000 1.112 249 F HN 0.509 nan 8.300 nan 0.000 0.584 250 F N 0.544 120.510 119.950 0.026 0.000 2.578 250 F HA 0.523 5.050 4.527 0.000 0.000 0.311 250 F C -2.667 172.991 175.800 -0.238 0.000 1.094 250 F CA -2.955 54.993 58.000 -0.086 0.000 0.923 250 F CB 1.542 40.496 39.000 -0.076 0.000 1.230 250 F HN -0.331 nan 8.300 nan 0.000 0.450 251 P HA 0.139 nan 4.420 nan 0.000 0.266 251 P C -0.316 176.791 177.300 -0.322 0.000 1.215 251 P CA 0.301 63.150 63.100 -0.418 0.000 0.763 251 P CB 0.565 31.989 31.700 -0.460 0.000 0.806 252 E N 1.888 121.912 120.200 -0.293 0.000 2.435 252 E HA -0.100 4.250 4.350 0.000 0.000 0.195 252 E C 0.735 177.364 176.600 0.049 0.000 1.029 252 E CA 0.612 56.849 56.400 -0.271 0.000 0.865 252 E CB 0.124 29.725 29.700 -0.164 0.000 0.833 252 E HN 0.630 nan 8.360 nan 0.000 0.510 253 E N 1.009 121.211 120.200 0.004 0.000 2.478 253 E HA -0.009 4.341 4.350 0.000 0.000 0.194 253 E C 0.603 177.238 176.600 0.058 0.000 1.045 253 E CA -0.255 56.172 56.400 0.044 0.000 0.868 253 E CB 0.130 29.834 29.700 0.007 0.000 0.885 253 E HN 0.089 nan 8.360 nan 0.000 0.505 254 N N 2.345 121.086 118.700 0.068 0.000 2.454 254 N HA -0.032 4.708 4.740 0.000 0.000 0.260 254 N C -1.653 173.951 175.510 0.156 0.000 1.218 254 N CA -0.922 52.200 53.050 0.120 0.000 0.904 254 N CB 1.037 39.632 38.487 0.180 0.000 1.065 254 N HN -0.085 nan 8.380 nan 0.000 0.462 255 P HA -0.058 nan 4.420 nan 0.000 0.239 255 P C 0.341 177.539 177.300 -0.169 0.000 1.184 255 P CA 1.073 64.118 63.100 -0.091 0.000 0.760 255 P CB 0.084 31.663 31.700 -0.201 0.000 0.884 256 H N -2.550 116.614 119.070 0.157 0.000 2.563 256 H HA 0.051 4.607 4.556 0.000 0.000 0.264 256 H C 0.312 175.685 175.328 0.074 0.000 0.957 256 H CA -0.172 55.937 56.048 0.101 0.000 1.173 256 H CB -0.244 29.576 29.762 0.096 0.000 1.420 256 H HN 0.158 nan 8.280 nan 0.000 0.551 257 Y N 2.726 123.107 120.300 0.135 0.000 2.402 257 Y HA 0.078 4.628 4.550 0.000 0.000 0.333 257 Y C 1.390 177.225 175.900 -0.107 0.000 1.076 257 Y CA -0.572 57.544 58.100 0.025 0.000 1.299 257 Y CB 0.290 38.863 38.460 0.188 0.000 1.197 257 Y HN 0.089 nan 8.280 nan 0.000 0.517 258 I N 2.771 122.842 120.570 -0.831 0.000 4.018 258 I HA 0.629 4.799 4.170 0.000 0.000 0.337 258 I C 0.799 176.399 176.117 -0.861 0.000 1.327 258 I CA 0.427 61.167 61.300 -0.933 0.000 1.100 258 I CB -0.061 37.123 38.000 -1.360 0.000 1.025 258 I HN 0.794 nan 8.210 nan 0.000 0.396 259 G N 1.265 109.172 108.800 -1.489 0.000 2.384 259 G HA2 -0.134 3.826 3.960 0.000 0.000 0.204 259 G HA3 -0.134 3.826 3.960 0.000 0.000 0.204 259 G C -0.524 173.865 174.900 -0.853 0.000 1.237 259 G CA -0.341 44.054 45.100 -1.174 0.000 1.060 259 G HN 0.150 nan 8.290 nan 0.000 0.514 260 T N 0.825 114.807 114.554 -0.953 0.000 2.780 260 T HA 0.537 4.887 4.350 0.000 0.000 0.294 260 T C 0.471 175.117 174.700 -0.091 0.000 0.949 260 T CA 0.848 62.712 62.100 -0.393 0.000 1.074 260 T CB 1.323 70.045 68.868 -0.244 0.000 0.910 260 T HN 1.100 nan 8.240 nan 0.000 0.501 261 S N 3.337 119.011 115.700 -0.044 0.000 2.422 261 S HA 0.458 4.928 4.470 0.000 0.000 0.298 261 S C -1.147 173.568 174.600 0.192 0.000 1.118 261 S CA -0.637 57.608 58.200 0.074 0.000 1.083 261 S CB 0.081 63.301 63.200 0.034 0.000 0.971 261 S HN 0.768 nan 8.310 nan 0.000 0.478 262 W N 5.450 126.783 121.300 0.054 0.000 0.969 262 W HA 0.381 5.041 4.660 0.000 0.000 0.317 262 W C 0.529 177.124 176.519 0.127 0.000 0.875 262 W CA -0.334 57.056 57.345 0.075 0.000 1.411 262 W CB -0.086 29.399 29.460 0.042 0.000 1.457 262 W HN 1.114 nan 8.180 nan 0.000 0.491 263 G N 2.399 111.395 108.800 0.327 0.000 2.611 263 G HA2 -0.422 3.538 3.960 0.000 0.000 0.301 263 G HA3 -0.422 3.538 3.960 0.000 0.000 0.301 263 G C 1.055 176.040 174.900 0.143 0.000 1.233 263 G CA 1.142 46.363 45.100 0.202 0.000 0.993 263 G HN 0.590 nan 8.290 nan 0.000 0.553 264 E N 0.390 120.640 120.200 0.083 0.000 2.511 264 E HA 0.169 4.519 4.350 0.000 0.000 0.196 264 E C 1.720 178.346 176.600 0.043 0.000 1.066 264 E CA 1.275 57.709 56.400 0.057 0.000 0.871 264 E CB -0.038 29.678 29.700 0.026 0.000 0.863 264 E HN 1.292 nan 8.360 nan 0.000 0.520 265 V N -1.537 118.399 119.914 0.037 0.000 3.006 265 V HA 0.309 4.429 4.120 0.000 0.000 0.357 265 V C 0.164 176.377 176.094 0.199 0.000 1.377 265 V CA -0.798 61.528 62.300 0.044 0.000 1.198 265 V CB 0.121 31.881 31.823 -0.106 0.000 1.216 265 V HN 0.027 nan 8.190 nan 0.000 0.520 266 S N 0.440 116.280 115.700 0.233 0.000 2.600 266 S HA 0.526 4.996 4.470 0.000 0.000 0.265 266 S C -0.194 174.619 174.600 0.355 0.000 1.325 266 S CA -0.136 58.248 58.200 0.306 0.000 1.002 266 S CB 0.361 63.702 63.200 0.236 0.000 0.921 266 S HN 0.470 nan 8.310 nan 0.000 0.554 267 Y N 1.781 122.153 120.300 0.120 0.000 2.550 267 Y HA 0.166 4.716 4.550 0.000 0.000 0.343 267 Y C -1.937 174.038 175.900 0.125 0.000 1.245 267 Y CA -1.845 56.319 58.100 0.107 0.000 1.462 267 Y CB -0.784 37.719 38.460 0.072 0.000 1.340 267 Y HN 0.398 nan 8.280 nan 0.000 0.604 268 P HA 0.051 nan 4.420 nan 0.000 0.260 268 P C 0.697 178.136 177.300 0.232 0.000 1.172 268 P CA 1.949 65.136 63.100 0.145 0.000 0.760 268 P CB 0.243 31.980 31.700 0.062 0.000 0.773 269 G N 1.712 110.620 108.800 0.179 0.000 2.267 269 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 269 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 269 G C 1.042 176.171 174.900 0.381 0.000 0.998 269 G CA 0.301 45.527 45.100 0.210 0.000 0.620 269 G HN 0.405 nan 8.290 nan 0.000 0.529 270 V N 0.871 120.998 119.914 0.354 0.000 2.358 270 V HA -0.072 4.048 4.120 0.000 0.000 0.246 270 V C 2.447 178.659 176.094 0.195 0.000 1.047 270 V CA 2.813 65.256 62.300 0.239 0.000 1.035 270 V CB -0.282 31.617 31.823 0.128 0.000 0.658 270 V HN 0.628 nan 8.190 nan 0.000 0.452 271 E N 0.377 120.688 120.200 0.185 0.000 2.085 271 E HA -0.307 4.043 4.350 0.000 0.000 0.194 271 E C 2.300 178.996 176.600 0.161 0.000 0.994 271 E CA 1.767 58.261 56.400 0.157 0.000 0.801 271 E CB -0.090 29.694 29.700 0.141 0.000 0.743 271 E HN 0.533 nan 8.360 nan 0.000 0.453 272 K N -0.574 119.945 120.400 0.198 0.000 2.097 272 K HA -0.090 4.230 4.320 0.000 0.000 0.205 272 K C 2.046 178.830 176.600 0.307 0.000 1.050 272 K CA 1.653 58.083 56.287 0.238 0.000 0.938 272 K CB 0.040 32.697 32.500 0.261 0.000 0.718 272 K HN 0.098 nan 8.250 nan 0.000 0.442 273 T N 1.278 116.057 114.554 0.375 0.000 2.777 273 T HA -0.113 4.237 4.350 0.000 0.000 0.266 273 T C 1.726 176.498 174.700 0.119 0.000 1.040 273 T CA 1.121 63.437 62.100 0.361 0.000 1.141 273 T CB -0.023 69.104 68.868 0.432 0.000 0.868 273 T HN 0.147 nan 8.240 nan 0.000 0.444 274 M N 1.136 120.801 119.600 0.109 0.000 2.159 274 M HA 0.011 4.491 4.480 0.000 0.000 0.263 274 M C 2.213 178.534 176.300 0.035 0.000 1.063 274 M CA 1.347 56.684 55.300 0.062 0.000 1.110 274 M CB -0.958 31.687 32.600 0.076 0.000 1.374 274 M HN 0.204 nan 8.290 nan 0.000 0.411 275 K N 0.215 120.641 120.400 0.043 0.000 2.148 275 K HA -0.137 4.183 4.320 0.000 0.000 0.204 275 K C 1.513 178.084 176.600 -0.048 0.000 1.050 275 K CA 0.980 57.278 56.287 0.018 0.000 0.942 275 K CB 0.269 32.797 32.500 0.046 0.000 0.724 275 K HN 0.163 nan 8.250 nan 0.000 0.446 276 E N 0.380 120.498 120.200 -0.136 0.000 2.442 276 E HA 0.063 4.413 4.350 0.000 0.000 0.195 276 E C 0.165 176.605 176.600 -0.266 0.000 1.030 276 E CA 0.166 56.380 56.400 -0.311 0.000 0.869 276 E CB 0.227 29.429 29.700 -0.830 0.000 0.857 276 E HN 0.314 nan 8.360 nan 0.000 0.505 277 A N 1.819 124.544 122.820 -0.158 0.000 2.531 277 A HA -0.037 4.283 4.320 0.000 0.000 0.236 277 A C 0.719 178.267 177.584 -0.060 0.000 1.062 277 A CA 0.100 52.084 52.037 -0.090 0.000 0.760 277 A CB 0.282 19.270 19.000 -0.019 0.000 0.995 277 A HN -0.080 nan 8.150 nan 0.000 0.501 278 D N 0.581 120.950 120.400 -0.052 0.000 2.249 278 D HA 0.253 4.893 4.640 0.000 0.000 0.205 278 D C 0.611 176.909 176.300 -0.003 0.000 0.962 278 D CA 1.747 55.718 54.000 -0.048 0.000 0.860 278 D CB 0.138 40.893 40.800 -0.075 0.000 0.955 278 D HN 0.708 nan 8.370 nan 0.000 0.505 279 A N 0.268 123.118 122.820 0.050 0.000 2.488 279 A HA 0.549 4.869 4.320 0.000 0.000 0.298 279 A C -1.156 176.520 177.584 0.152 0.000 1.044 279 A CA -0.556 51.583 52.037 0.170 0.000 0.693 279 A CB 1.991 21.120 19.000 0.216 0.000 1.272 279 A HN -0.103 nan 8.150 nan 0.000 0.402 280 V N 3.414 123.433 119.914 0.175 0.000 2.407 280 V HA 0.367 4.487 4.120 0.000 0.000 0.291 280 V C -0.416 175.770 176.094 0.154 0.000 1.018 280 V CA -0.158 62.224 62.300 0.137 0.000 0.842 280 V CB 1.357 33.245 31.823 0.109 0.000 0.996 280 V HN 0.729 nan 8.190 nan 0.000 0.426 281 I N 4.709 125.377 120.570 0.162 0.000 2.287 281 I HA 0.496 4.666 4.170 0.000 0.000 0.290 281 I C 0.712 176.914 176.117 0.141 0.000 1.069 281 I CA -0.198 61.201 61.300 0.165 0.000 1.237 281 I CB 1.178 39.317 38.000 0.233 0.000 1.418 281 I HN 0.663 nan 8.210 nan 0.000 0.481 282 A N 8.321 131.218 122.820 0.129 0.000 2.269 282 A HA 0.610 4.930 4.320 0.000 0.000 0.302 282 A C -0.186 177.441 177.584 0.072 0.000 1.266 282 A CA -0.426 51.684 52.037 0.123 0.000 0.894 282 A CB 0.148 19.278 19.000 0.216 0.000 1.147 282 A HN 0.739 nan 8.150 nan 0.000 0.537 283 L N 2.800 124.056 121.223 0.056 0.000 2.270 283 L HA 0.486 4.827 4.340 0.000 0.000 0.286 283 L C 1.016 177.894 176.870 0.012 0.000 1.059 283 L CA 0.012 54.880 54.840 0.047 0.000 0.839 283 L CB 0.693 42.803 42.059 0.084 0.000 1.221 283 L HN 1.071 nan 8.230 nan 0.000 0.431 284 A N 3.474 126.286 122.820 -0.013 0.000 2.667 284 A HA -0.116 4.205 4.320 0.000 0.000 0.298 284 A C -2.430 175.093 177.584 -0.102 0.000 1.483 284 A CA -0.473 51.541 52.037 -0.038 0.000 0.738 284 A CB -1.845 17.152 19.000 -0.004 0.000 1.067 284 A HN 0.468 nan 8.150 nan 0.000 0.451 285 P HA 0.524 nan 4.420 nan 0.000 0.279 285 P C -0.315 176.703 177.300 -0.470 0.000 1.252 285 P CA -0.344 62.481 63.100 -0.457 0.000 0.811 285 P CB 1.380 32.566 31.700 -0.858 0.000 1.035 286 V N 2.935 122.548 119.914 -0.500 0.000 2.376 286 V HA 0.306 4.427 4.120 0.000 0.000 0.287 286 V C -0.613 175.259 176.094 -0.369 0.000 1.015 286 V CA -0.282 61.819 62.300 -0.331 0.000 0.834 286 V CB 0.287 32.012 31.823 -0.163 0.000 1.001 286 V HN 0.312 nan 8.190 nan 0.000 0.428 287 F N 5.687 125.672 119.950 0.059 0.000 2.334 287 F HA 0.484 5.011 4.527 0.000 0.000 0.365 287 F C 0.644 176.529 175.800 0.142 0.000 1.124 287 F CA -0.791 57.267 58.000 0.096 0.000 1.166 287 F CB 0.437 39.523 39.000 0.143 0.000 1.355 287 F HN 0.669 nan 8.300 nan 0.000 0.532 288 N N 0.354 119.160 118.700 0.176 0.000 2.906 288 N HA 0.211 4.951 4.740 0.000 0.000 0.327 288 N C 0.598 175.870 175.510 -0.397 0.000 1.344 288 N CA -0.757 52.322 53.050 0.047 0.000 0.823 288 N CB 0.242 38.747 38.487 0.031 0.000 1.351 288 N HN 0.269 nan 8.380 nan 0.000 0.604 289 D N -1.271 118.760 120.400 -0.616 0.000 2.218 289 D HA -0.199 4.441 4.640 0.000 0.000 0.204 289 D C 1.009 177.188 176.300 -0.200 0.000 0.976 289 D CA 1.404 54.819 54.000 -0.974 0.000 0.853 289 D CB -0.394 40.073 40.800 -0.556 0.000 0.939 289 D HN 0.433 nan 8.370 nan 0.000 0.481 290 Y N 1.724 121.975 120.300 -0.082 0.000 2.243 290 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 290 Y C 2.921 179.111 175.900 0.483 0.000 1.124 290 Y CA 0.781 59.074 58.100 0.321 0.000 1.159 290 Y CB -0.750 37.961 38.460 0.420 0.000 1.008 290 Y HN 0.133 nan 8.280 nan 0.000 0.527 291 S N -1.339 114.568 115.700 0.346 0.000 2.489 291 S HA -0.068 4.402 4.470 0.000 0.000 0.228 291 S C 1.513 176.309 174.600 0.327 0.000 0.995 291 S CA 0.992 59.324 58.200 0.219 0.000 0.934 291 S CB -0.914 62.278 63.200 -0.014 0.000 0.771 291 S HN 0.469 nan 8.310 nan 0.000 0.522 292 T N -1.906 112.784 114.554 0.228 0.000 3.145 292 T HA 0.230 4.580 4.350 0.000 0.000 0.255 292 T C 0.333 175.124 174.700 0.152 0.000 1.039 292 T CA 0.273 62.488 62.100 0.192 0.000 0.928 292 T CB -0.772 68.170 68.868 0.124 0.000 1.029 292 T HN 0.273 nan 8.240 nan 0.000 0.554 293 T N 1.954 116.648 114.554 0.233 0.000 3.506 293 T HA -0.062 4.288 4.350 0.000 0.000 0.407 293 T C 1.220 175.848 174.700 -0.120 0.000 0.766 293 T CA 0.870 63.013 62.100 0.070 0.000 2.070 293 T CB -2.189 66.743 68.868 0.106 0.000 1.712 293 T HN 1.734 nan 8.240 nan 0.000 0.692 294 G N 0.698 109.343 108.800 -0.259 0.000 2.246 294 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 294 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 294 G C 0.461 175.303 174.900 -0.096 0.000 1.055 294 G CA 0.639 45.565 45.100 -0.291 0.000 0.851 294 G HN 1.363 nan 8.290 nan 0.000 0.500 295 W N -2.999 118.350 121.300 0.082 0.000 3.456 295 W HA -0.323 4.337 4.660 0.000 0.000 0.314 295 W C 1.848 178.394 176.519 0.045 0.000 1.192 295 W CA 1.343 58.726 57.345 0.064 0.000 0.654 295 W CB -2.292 27.194 29.460 0.042 0.000 2.251 295 W HN 1.016 nan 8.180 nan 0.000 1.360 296 T N -4.309 110.354 114.554 0.180 0.000 3.051 296 T HA 0.055 4.405 4.350 0.000 0.000 0.255 296 T C 0.510 175.283 174.700 0.122 0.000 1.085 296 T CA 1.081 63.257 62.100 0.127 0.000 1.109 296 T CB 0.282 69.194 68.868 0.073 0.000 0.921 296 T HN 0.073 nan 8.240 nan 0.000 0.488 297 D N 0.887 121.373 120.400 0.143 0.000 2.456 297 D HA 0.377 5.017 4.640 0.000 0.000 0.287 297 D C -0.908 175.467 176.300 0.124 0.000 1.186 297 D CA -0.699 53.383 54.000 0.137 0.000 0.916 297 D CB -0.324 40.581 40.800 0.174 0.000 1.029 297 D HN 0.424 nan 8.370 nan 0.000 0.498 298 I N 3.219 123.837 120.570 0.080 0.000 2.354 298 I HA 0.346 4.516 4.170 0.000 0.000 0.292 298 I C -1.599 174.467 176.117 -0.085 0.000 0.989 298 I CA -1.980 59.312 61.300 -0.013 0.000 1.188 298 I CB 1.526 39.545 38.000 0.031 0.000 1.342 298 I HN 0.176 nan 8.210 nan 0.000 0.457 299 P HA -0.025 nan 4.420 nan 0.000 0.266 299 P C -0.681 176.557 177.300 -0.104 0.000 1.195 299 P CA -0.157 62.855 63.100 -0.147 0.000 0.768 299 P CB 0.611 32.167 31.700 -0.240 0.000 0.838 300 D N 3.717 124.096 120.400 -0.035 0.000 2.382 300 D HA 0.028 4.668 4.640 0.000 0.000 0.259 300 D C -1.443 174.852 176.300 -0.008 0.000 1.224 300 D CA -1.860 52.133 54.000 -0.013 0.000 0.894 300 D CB 0.592 41.400 40.800 0.013 0.000 1.127 300 D HN 0.114 nan 8.370 nan 0.000 0.487 301 P HA -0.113 nan 4.420 nan 0.000 0.219 301 P C 0.615 177.928 177.300 0.021 0.000 1.146 301 P CA 1.291 64.381 63.100 -0.017 0.000 0.808 301 P CB 0.253 31.940 31.700 -0.022 0.000 0.779 302 K N -0.692 119.739 120.400 0.053 0.000 2.418 302 K HA 0.042 4.362 4.320 0.000 0.000 0.195 302 K C 1.583 178.318 176.600 0.225 0.000 1.035 302 K CA 0.766 57.120 56.287 0.111 0.000 1.003 302 K CB 0.028 32.578 32.500 0.083 0.000 0.793 302 K HN 0.129 nan 8.250 nan 0.000 0.494 303 K N 0.034 120.545 120.400 0.184 0.000 2.355 303 K HA 0.120 4.441 4.320 0.000 0.000 0.198 303 K C -0.301 176.457 176.600 0.263 0.000 1.039 303 K CA -0.248 56.201 56.287 0.270 0.000 1.075 303 K CB 0.449 33.032 32.500 0.138 0.000 0.870 303 K HN -0.051 nan 8.250 nan 0.000 0.540 304 L N 1.914 123.201 121.223 0.105 0.000 2.290 304 L HA 0.171 4.511 4.340 0.000 0.000 0.284 304 L C -0.723 176.090 176.870 -0.094 0.000 1.078 304 L CA -0.269 54.590 54.840 0.032 0.000 0.815 304 L CB 1.223 43.285 42.059 0.006 0.000 1.162 304 L HN -0.244 nan 8.230 nan 0.000 0.435 305 V N 6.737 126.625 119.914 -0.043 0.000 2.350 305 V HA 0.297 4.417 4.120 0.000 0.000 0.276 305 V C -0.280 175.807 176.094 -0.012 0.000 1.028 305 V CA -0.578 61.666 62.300 -0.094 0.000 0.860 305 V CB 1.284 33.096 31.823 -0.018 0.000 0.990 305 V HN 0.571 nan 8.190 nan 0.000 0.453 306 L N 5.816 127.016 121.223 -0.039 0.000 2.272 306 L HA 0.721 5.061 4.340 0.000 0.000 0.284 306 L C 0.493 177.323 176.870 -0.067 0.000 1.045 306 L CA -0.175 54.664 54.840 -0.000 0.000 0.842 306 L CB 0.843 42.916 42.059 0.023 0.000 1.224 306 L HN 0.687 nan 8.230 nan 0.000 0.430 307 A N 5.630 128.412 122.820 -0.064 0.000 2.540 307 A HA 0.534 4.854 4.320 0.000 0.000 0.340 307 A C 0.139 177.672 177.584 -0.086 0.000 1.424 307 A CA -0.668 51.277 52.037 -0.153 0.000 0.940 307 A CB -0.182 18.751 19.000 -0.111 0.000 1.149 307 A HN 0.686 nan 8.150 nan 0.000 0.505 308 E N 2.622 122.768 120.200 -0.090 0.000 2.376 308 E HA 0.126 4.476 4.350 0.000 0.000 0.254 308 E C -1.699 174.874 176.600 -0.045 0.000 1.213 308 E CA -1.691 54.676 56.400 -0.055 0.000 0.945 308 E CB -0.013 29.659 29.700 -0.046 0.000 1.057 308 E HN 0.255 nan 8.360 nan 0.000 0.479 309 P HA -0.107 nan 4.420 nan 0.000 0.216 309 P C 0.681 177.996 177.300 0.024 0.000 1.150 309 P CA 1.617 64.722 63.100 0.008 0.000 0.837 309 P CB 0.225 31.928 31.700 0.005 0.000 0.786 310 R N -1.574 118.913 120.500 -0.022 0.000 2.572 310 R HA 0.292 4.632 4.340 0.000 0.000 0.370 310 R C 0.046 176.280 176.300 -0.111 0.000 1.005 310 R CA 0.112 56.168 56.100 -0.072 0.000 1.146 310 R CB 0.645 30.908 30.300 -0.061 0.000 1.390 310 R HN 0.195 nan 8.270 nan 0.000 0.553 311 S N -1.302 114.339 115.700 -0.098 0.000 2.588 311 S HA 0.554 5.025 4.470 0.000 0.000 0.269 311 S C -0.925 173.589 174.600 -0.143 0.000 1.157 311 S CA -0.790 57.351 58.200 -0.098 0.000 0.824 311 S CB 2.322 65.484 63.200 -0.064 0.000 1.126 311 S HN -0.136 nan 8.310 nan 0.000 0.464 312 V N 1.318 121.156 119.914 -0.126 0.000 2.588 312 V HA 0.641 4.762 4.120 0.000 0.000 0.304 312 V C -0.850 175.237 176.094 -0.013 0.000 1.042 312 V CA -0.677 61.508 62.300 -0.192 0.000 0.877 312 V CB 1.793 33.335 31.823 -0.468 0.000 0.996 312 V HN 0.860 nan 8.190 nan 0.000 0.425 313 V N 5.115 124.996 119.914 -0.055 0.000 2.357 313 V HA 0.670 4.790 4.120 0.000 0.000 0.284 313 V C -0.383 175.673 176.094 -0.063 0.000 1.018 313 V CA -0.518 61.758 62.300 -0.040 0.000 0.841 313 V CB 1.637 33.423 31.823 -0.062 0.000 0.991 313 V HN 0.640 nan 8.190 nan 0.000 0.437 314 V N 5.084 124.988 119.914 -0.015 0.000 2.851 314 V HA 0.586 4.706 4.120 0.000 0.000 0.307 314 V C 0.222 176.254 176.094 -0.104 0.000 1.129 314 V CA -0.401 61.826 62.300 -0.121 0.000 0.932 314 V CB 1.890 33.688 31.823 -0.041 0.000 1.024 314 V HN 0.965 nan 8.190 nan 0.000 0.426 315 N N 4.288 122.797 118.700 -0.318 0.000 2.735 315 N HA -0.153 4.587 4.740 0.000 0.000 0.248 315 N C 0.876 176.378 175.510 -0.012 0.000 1.083 315 N CA 1.962 54.960 53.050 -0.086 0.000 0.703 315 N CB -1.169 37.387 38.487 0.115 0.000 1.005 315 N HN 2.314 nan 8.380 nan 0.000 0.550 316 G N -1.480 107.281 108.800 -0.065 0.000 2.148 316 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 316 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 316 G C 0.101 174.947 174.900 -0.089 0.000 0.981 316 G CA 0.549 45.617 45.100 -0.053 0.000 0.670 316 G HN 0.582 nan 8.290 nan 0.000 0.528 317 I N -0.452 120.045 120.570 -0.121 0.000 2.545 317 I HA 0.478 4.649 4.170 0.000 0.000 0.292 317 I C 0.336 176.205 176.117 -0.414 0.000 1.040 317 I CA -1.086 60.039 61.300 -0.291 0.000 1.068 317 I CB 2.065 39.848 38.000 -0.362 0.000 1.251 317 I HN 0.093 nan 8.210 nan 0.000 0.424 318 R N 5.349 125.565 120.500 -0.474 0.000 2.265 318 R HA 0.517 4.857 4.340 0.000 0.000 0.319 318 R C -1.734 174.239 176.300 -0.544 0.000 1.006 318 R CA -0.346 55.534 56.100 -0.367 0.000 0.880 318 R CB 0.714 30.892 30.300 -0.204 0.000 1.077 318 R HN 0.430 nan 8.270 nan 0.000 0.454 319 F N 7.029 126.920 119.950 -0.098 0.000 2.359 319 F HA 0.370 4.897 4.527 0.000 0.000 0.370 319 F C -1.795 173.938 175.800 -0.111 0.000 1.077 319 F CA -2.226 55.716 58.000 -0.097 0.000 1.136 319 F CB 1.306 40.243 39.000 -0.105 0.000 1.387 319 F HN 0.389 nan 8.300 nan 0.000 0.468 320 P HA 0.106 nan 4.420 nan 0.000 0.274 320 P C 0.081 177.362 177.300 -0.031 0.000 1.256 320 P CA -0.065 63.021 63.100 -0.023 0.000 0.795 320 P CB 1.098 32.776 31.700 -0.038 0.000 1.038 321 S N -2.864 112.779 115.700 -0.094 0.000 3.672 321 S HA -0.086 4.384 4.470 0.000 0.000 0.319 321 S C 0.002 174.493 174.600 -0.181 0.000 1.151 321 S CA 0.592 58.702 58.200 -0.150 0.000 0.911 321 S CB -2.050 61.103 63.200 -0.078 0.000 0.939 321 S HN 0.410 nan 8.310 nan 0.000 0.524 322 V N 1.960 121.764 119.914 -0.183 0.000 2.349 322 V HA 0.316 4.436 4.120 0.000 0.000 0.284 322 V C 0.223 176.226 176.094 -0.152 0.000 1.014 322 V CA -0.712 61.504 62.300 -0.141 0.000 0.826 322 V CB 1.027 32.791 31.823 -0.099 0.000 1.009 322 V HN 0.490 nan 8.190 nan 0.000 0.431 323 H N 3.510 122.580 119.070 0.000 0.000 2.803 323 H HA 0.106 4.662 4.556 0.000 0.000 0.330 323 H C 0.903 176.245 175.328 0.024 0.000 1.057 323 H CA -0.412 55.637 56.048 0.002 0.000 1.458 323 H CB 1.267 31.032 29.762 0.005 0.000 1.470 323 H HN 0.564 nan 8.280 nan 0.000 0.560 324 L N 3.898 125.205 121.223 0.139 0.000 2.043 324 L HA -0.222 4.118 4.340 0.000 0.000 0.212 324 L C 2.222 179.171 176.870 0.132 0.000 1.075 324 L CA 1.857 56.766 54.840 0.116 0.000 0.752 324 L CB -0.505 41.594 42.059 0.067 0.000 0.891 324 L HN 0.643 nan 8.230 nan 0.000 0.432 325 K N -0.888 119.569 120.400 0.095 0.000 2.026 325 K HA -0.198 4.122 4.320 0.000 0.000 0.208 325 K C 1.707 178.338 176.600 0.051 0.000 1.048 325 K CA 1.852 58.168 56.287 0.049 0.000 0.929 325 K CB -0.167 32.336 32.500 0.005 0.000 0.713 325 K HN 0.416 nan 8.250 nan 0.000 0.439 326 D N -0.359 120.093 120.400 0.087 0.000 2.117 326 D HA -0.174 4.466 4.640 0.000 0.000 0.198 326 D C 1.777 178.114 176.300 0.062 0.000 0.982 326 D CA 0.950 54.992 54.000 0.070 0.000 0.828 326 D CB -0.406 40.454 40.800 0.101 0.000 0.967 326 D HN 0.295 nan 8.370 nan 0.000 0.464 327 Y N 1.731 122.005 120.300 -0.043 0.000 2.145 327 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 327 Y C 2.199 178.020 175.900 -0.132 0.000 1.145 327 Y CA 1.329 59.371 58.100 -0.096 0.000 1.148 327 Y CB -0.495 37.898 38.460 -0.111 0.000 0.981 327 Y HN -0.117 nan 8.280 nan 0.000 0.507 328 L N -0.880 120.227 121.223 -0.194 0.000 2.056 328 L HA -0.215 4.125 4.340 0.000 0.000 0.207 328 L C 2.345 179.112 176.870 -0.173 0.000 1.078 328 L CA 1.778 56.426 54.840 -0.320 0.000 0.749 328 L CB -0.866 41.126 42.059 -0.111 0.000 0.901 328 L HN 0.220 nan 8.230 nan 0.000 0.433 329 T N -0.936 113.571 114.554 -0.080 0.000 2.708 329 T HA -0.231 4.119 4.350 0.000 0.000 0.266 329 T C 2.010 176.677 174.700 -0.055 0.000 1.037 329 T CA 1.492 63.570 62.100 -0.037 0.000 1.146 329 T CB -0.178 68.679 68.868 -0.018 0.000 0.865 329 T HN 0.145 nan 8.240 nan 0.000 0.435 330 R N 0.764 121.211 120.500 -0.088 0.000 2.075 330 R HA 0.063 4.403 4.340 0.000 0.000 0.232 330 R C 2.179 178.408 176.300 -0.118 0.000 1.126 330 R CA 0.959 57.007 56.100 -0.086 0.000 0.963 330 R CB -0.932 29.323 30.300 -0.076 0.000 0.858 330 R HN 0.270 nan 8.270 nan 0.000 0.435 331 L N 0.259 121.339 121.223 -0.238 0.000 2.083 331 L HA 0.065 4.405 4.340 0.000 0.000 0.209 331 L C 2.022 178.890 176.870 -0.003 0.000 1.083 331 L CA 2.090 56.789 54.840 -0.235 0.000 0.752 331 L CB -0.866 40.827 42.059 -0.609 0.000 0.899 331 L HN 0.288 nan 8.230 nan 0.000 0.433 332 A N -1.424 121.428 122.820 0.053 0.000 2.019 332 A HA -0.217 4.103 4.320 0.000 0.000 0.219 332 A C 2.145 179.756 177.584 0.045 0.000 1.164 332 A CA 1.569 53.682 52.037 0.126 0.000 0.644 332 A CB -0.435 18.634 19.000 0.116 0.000 0.805 332 A HN 0.655 nan 8.150 nan 0.000 0.449 333 Q N -1.050 118.757 119.800 0.012 0.000 2.389 333 Q HA 0.038 4.378 4.340 0.000 0.000 0.204 333 Q C 1.483 177.484 176.000 0.003 0.000 0.944 333 Q CA 0.977 56.781 55.803 0.003 0.000 0.908 333 Q CB 0.114 28.848 28.738 -0.008 0.000 1.002 333 Q HN 0.585 nan 8.270 nan 0.000 0.493 334 K N -0.533 119.869 120.400 0.004 0.000 2.435 334 K HA 0.167 4.487 4.320 0.000 0.000 0.199 334 K C 0.107 176.717 176.600 0.018 0.000 1.153 334 K CA -0.069 56.221 56.287 0.004 0.000 0.974 334 K CB 1.225 33.720 32.500 -0.009 0.000 0.997 334 K HN -0.057 nan 8.250 nan 0.000 0.547 335 V N 2.792 122.728 119.914 0.038 0.000 2.715 335 V HA 0.048 4.169 4.120 0.000 0.000 0.299 335 V C 0.126 176.235 176.094 0.024 0.000 1.054 335 V CA -0.109 62.223 62.300 0.054 0.000 1.077 335 V CB 1.273 33.170 31.823 0.124 0.000 0.972 335 V HN 0.377 nan 8.190 nan 0.000 0.484 336 S N 5.390 121.103 115.700 0.021 0.000 2.693 336 S HA 0.536 5.006 4.470 0.000 0.000 0.276 336 S C -0.304 174.293 174.600 -0.005 0.000 1.192 336 S CA -0.756 57.449 58.200 0.008 0.000 0.994 336 S CB 1.100 64.308 63.200 0.012 0.000 1.012 336 S HN 0.693 nan 8.310 nan 0.000 0.550 337 K N 1.180 121.576 120.400 -0.007 0.000 2.447 337 K HA 0.184 4.505 4.320 0.000 0.000 0.281 337 K C -0.462 176.135 176.600 -0.005 0.000 1.031 337 K CA 0.606 56.886 56.287 -0.013 0.000 1.019 337 K CB 0.188 32.690 32.500 0.003 0.000 0.918 337 K HN 0.524 nan 8.250 nan 0.000 0.476 338 K N 3.225 123.615 120.400 -0.016 0.000 2.752 338 K HA 0.078 4.398 4.320 0.000 0.000 0.199 338 K C -0.025 176.581 176.600 0.010 0.000 1.069 338 K CA -0.144 56.143 56.287 0.000 0.000 1.033 338 K CB 1.165 33.666 32.500 0.003 0.000 1.229 338 K HN 0.769 nan 8.250 nan 0.000 0.572 339 T N -2.793 111.781 114.554 0.033 0.000 3.129 339 T HA -0.003 4.347 4.350 0.000 0.000 0.251 339 T C 1.856 176.603 174.700 0.079 0.000 1.117 339 T CA 0.611 62.747 62.100 0.061 0.000 1.034 339 T CB 0.216 69.125 68.868 0.069 0.000 0.968 339 T HN 0.463 nan 8.240 nan 0.000 0.526 340 G N 1.910 110.749 108.800 0.064 0.000 2.556 340 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 340 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 340 G C 1.770 176.745 174.900 0.125 0.000 1.156 340 G CA 0.969 46.116 45.100 0.079 0.000 0.766 340 G HN 0.753 nan 8.290 nan 0.000 0.583 341 A N -0.340 122.544 122.820 0.106 0.000 1.975 341 A HA 0.308 4.628 4.320 0.000 0.000 0.215 341 A C 2.292 180.021 177.584 0.243 0.000 1.170 341 A CA 1.394 53.523 52.037 0.152 0.000 0.656 341 A CB -0.258 18.786 19.000 0.074 0.000 0.821 341 A HN 0.403 nan 8.150 nan 0.000 0.449 342 L N 0.255 121.585 121.223 0.179 0.000 2.056 342 L HA -0.125 4.215 4.340 0.000 0.000 0.207 342 L C 1.548 178.565 176.870 0.245 0.000 1.078 342 L CA 2.289 57.252 54.840 0.204 0.000 0.749 342 L CB -0.650 41.503 42.059 0.157 0.000 0.901 342 L HN 0.320 nan 8.230 nan 0.000 0.433 343 D N -0.884 119.630 120.400 0.191 0.000 2.123 343 D HA -0.261 4.379 4.640 0.000 0.000 0.196 343 D C 2.051 178.452 176.300 0.168 0.000 0.992 343 D CA 1.628 55.719 54.000 0.152 0.000 0.833 343 D CB -0.394 40.480 40.800 0.122 0.000 0.954 343 D HN 0.410 nan 8.370 nan 0.000 0.455 344 F N 0.753 120.756 119.950 0.088 0.000 2.102 344 F HA -0.214 4.314 4.527 0.000 0.000 0.298 344 F C 2.152 178.009 175.800 0.095 0.000 1.105 344 F CA 1.084 59.130 58.000 0.077 0.000 1.239 344 F CB -0.420 38.627 39.000 0.078 0.000 0.991 344 F HN -0.103 nan 8.300 nan 0.000 0.474 345 F N 1.502 121.528 119.950 0.127 0.000 2.095 345 F HA -0.207 4.320 4.527 0.000 0.000 0.298 345 F C 2.251 178.002 175.800 -0.081 0.000 1.104 345 F CA 2.179 60.190 58.000 0.018 0.000 1.232 345 F CB -0.651 38.399 39.000 0.084 0.000 0.987 345 F HN -0.124 nan 8.300 nan 0.000 0.475 346 K N 0.054 120.415 120.400 -0.066 0.000 2.097 346 K HA -0.160 4.160 4.320 0.000 0.000 0.206 346 K C 2.239 178.690 176.600 -0.249 0.000 1.049 346 K CA 1.624 57.807 56.287 -0.173 0.000 0.933 346 K CB -0.472 32.036 32.500 0.012 0.000 0.717 346 K HN 0.420 nan 8.250 nan 0.000 0.442 347 S N 0.832 116.395 115.700 -0.228 0.000 2.547 347 S HA -0.021 4.449 4.470 0.000 0.000 0.235 347 S C 1.760 176.167 174.600 -0.322 0.000 0.980 347 S CA 0.559 58.619 58.200 -0.233 0.000 0.941 347 S CB -0.328 62.757 63.200 -0.192 0.000 0.763 347 S HN 0.199 nan 8.310 nan 0.000 0.532 348 L N 0.723 121.682 121.223 -0.441 0.000 2.313 348 L HA 0.070 4.410 4.340 0.000 0.000 0.214 348 L C 0.489 177.181 176.870 -0.298 0.000 1.119 348 L CA 0.200 54.796 54.840 -0.408 0.000 0.809 348 L CB -0.787 40.994 42.059 -0.463 0.000 0.933 348 L HN 0.275 nan 8.230 nan 0.000 0.449 349 N N -0.302 118.216 118.700 -0.303 0.000 2.721 349 N HA -0.242 4.498 4.740 0.000 0.000 0.249 349 N C 0.985 176.374 175.510 -0.202 0.000 1.072 349 N CA 0.863 53.781 53.050 -0.219 0.000 0.710 349 N CB -0.916 37.483 38.487 -0.147 0.000 0.993 349 N HN 0.440 nan 8.380 nan 0.000 0.547 350 A N -0.257 122.399 122.820 -0.273 0.000 2.121 350 A HA 0.378 4.698 4.320 0.000 0.000 0.218 350 A C 1.513 179.029 177.584 -0.114 0.000 1.154 350 A CA 1.657 53.585 52.037 -0.182 0.000 0.679 350 A CB -0.298 18.587 19.000 -0.192 0.000 0.795 350 A HN 1.366 nan 8.150 nan 0.000 0.458 351 G N -1.013 107.715 108.800 -0.120 0.000 2.828 351 G HA2 -0.044 3.916 3.960 0.000 0.000 0.463 351 G HA3 -0.044 3.916 3.960 0.000 0.000 0.463 351 G C -0.415 174.480 174.900 -0.008 0.000 1.394 351 G CA 0.010 45.076 45.100 -0.057 0.000 0.862 351 G HN 0.653 nan 8.290 nan 0.000 0.540 352 E N -1.290 118.914 120.200 0.007 0.000 2.314 352 E HA 0.609 4.959 4.350 0.000 0.000 0.262 352 E C 0.592 177.176 176.600 -0.027 0.000 1.093 352 E CA -0.829 55.588 56.400 0.028 0.000 0.908 352 E CB 1.016 30.738 29.700 0.036 0.000 1.091 352 E HN 1.051 nan 8.360 nan 0.000 0.425 353 L N 2.700 123.869 121.223 -0.090 0.000 2.584 353 L HA 0.046 4.386 4.340 0.000 0.000 0.272 353 L C 0.048 176.853 176.870 -0.108 0.000 1.195 353 L CA 0.831 55.552 54.840 -0.197 0.000 0.920 353 L CB 0.061 41.839 42.059 -0.468 0.000 1.173 353 L HN 0.425 nan 8.230 nan 0.000 0.489 354 K N 5.770 126.120 120.400 -0.084 0.000 2.378 354 K HA 0.151 4.471 4.320 0.000 0.000 0.288 354 K C -0.671 175.902 176.600 -0.046 0.000 1.057 354 K CA -0.023 56.234 56.287 -0.051 0.000 0.971 354 K CB 0.260 32.736 32.500 -0.039 0.000 0.975 354 K HN 0.620 nan 8.250 nan 0.000 0.475 355 K N 2.219 122.601 120.400 -0.031 0.000 2.259 355 K HA 0.371 4.692 4.320 0.000 0.000 0.249 355 K C -0.728 175.864 176.600 -0.012 0.000 0.942 355 K CA -0.900 55.375 56.287 -0.020 0.000 0.816 355 K CB 1.918 34.410 32.500 -0.013 0.000 1.155 355 K HN 0.644 nan 8.250 nan 0.000 0.428 356 A N 1.636 124.451 122.820 -0.009 0.000 2.498 356 A HA 0.429 4.749 4.320 0.000 0.000 0.239 356 A C 0.088 177.671 177.584 -0.003 0.000 1.068 356 A CA -0.093 51.940 52.037 -0.006 0.000 0.766 356 A CB 0.142 19.139 19.000 -0.005 0.000 1.003 356 A HN 0.785 nan 8.150 nan 0.000 0.497 357 A N 3.247 126.066 122.820 -0.002 0.000 2.313 357 A HA 0.605 4.925 4.320 0.000 0.000 0.261 357 A C -2.171 175.415 177.584 0.002 0.000 1.090 357 A CA -1.346 50.691 52.037 0.000 0.000 0.807 357 A CB -0.701 18.299 19.000 -0.000 0.000 1.055 357 A HN 0.682 nan 8.150 nan 0.000 0.492 358 P HA 0.223 nan 4.420 nan 0.000 0.261 358 P C -0.118 177.185 177.300 0.006 0.000 1.183 358 P CA 0.663 63.767 63.100 0.006 0.000 0.761 358 P CB 0.350 32.054 31.700 0.008 0.000 0.785 359 A N 3.042 125.867 122.820 0.007 0.000 2.313 359 A HA 0.221 4.541 4.320 0.000 0.000 0.261 359 A C 0.287 177.877 177.584 0.008 0.000 1.090 359 A CA -0.372 51.669 52.037 0.007 0.000 0.807 359 A CB -0.008 18.997 19.000 0.009 0.000 1.055 359 A HN 0.521 nan 8.150 nan 0.000 0.492 360 D N 0.538 120.942 120.400 0.007 0.000 2.382 360 D HA 0.210 4.851 4.640 0.000 0.000 0.259 360 D C -1.648 174.658 176.300 0.010 0.000 1.224 360 D CA -1.372 52.633 54.000 0.007 0.000 0.894 360 D CB 0.758 41.560 40.800 0.005 0.000 1.127 360 D HN 0.091 nan 8.370 nan 0.000 0.487 361 P HA -0.144 nan 4.420 nan 0.000 0.218 361 P C 0.870 178.178 177.300 0.015 0.000 1.146 361 P CA 1.178 64.287 63.100 0.016 0.000 0.813 361 P CB 0.099 31.808 31.700 0.015 0.000 0.778 362 S N -2.435 113.271 115.700 0.010 0.000 2.535 362 S HA 0.378 4.848 4.470 0.000 0.000 0.214 362 S C 1.009 175.612 174.600 0.005 0.000 0.980 362 S CA -0.243 57.961 58.200 0.006 0.000 0.907 362 S CB -0.530 62.671 63.200 0.003 0.000 0.790 362 S HN 0.093 nan 8.310 nan 0.000 0.510 363 A N 2.760 125.584 122.820 0.007 0.000 2.386 363 A HA 0.597 4.917 4.320 0.000 0.000 0.248 363 A C -2.541 175.049 177.584 0.010 0.000 1.082 363 A CA -1.553 50.488 52.037 0.006 0.000 0.789 363 A CB -0.545 18.459 19.000 0.005 0.000 1.025 363 A HN 0.269 nan 8.150 nan 0.000 0.490 364 P HA 0.087 nan 4.420 nan 0.000 0.262 364 P C -0.274 177.041 177.300 0.025 0.000 1.182 364 P CA -0.078 63.031 63.100 0.015 0.000 0.761 364 P CB 0.191 31.896 31.700 0.009 0.000 0.795 365 L N 5.844 127.093 121.223 0.043 0.000 2.525 365 L HA 0.152 4.492 4.340 0.000 0.000 0.278 365 L C -0.088 176.807 176.870 0.040 0.000 1.218 365 L CA 0.389 55.259 54.840 0.051 0.000 0.878 365 L CB 0.106 42.215 42.059 0.082 0.000 1.127 365 L HN 0.230 nan 8.230 nan 0.000 0.492 366 V N 2.114 122.045 119.914 0.027 0.000 3.046 366 V HA 0.532 4.652 4.120 0.000 0.000 0.316 366 V C 0.810 176.913 176.094 0.015 0.000 1.104 366 V CA -0.484 61.825 62.300 0.016 0.000 1.006 366 V CB 1.531 33.357 31.823 0.004 0.000 1.058 366 V HN 0.813 nan 8.190 nan 0.000 0.440 367 N N 2.101 120.807 118.700 0.011 0.000 2.061 367 N HA -0.170 4.570 4.740 0.000 0.000 0.193 367 N C 1.681 177.196 175.510 0.008 0.000 1.030 367 N CA 2.626 55.684 53.050 0.014 0.000 0.856 367 N CB -0.286 38.213 38.487 0.020 0.000 1.023 367 N HN 1.013 nan 8.380 nan 0.000 0.424 368 A N -0.148 122.676 122.820 0.006 0.000 1.978 368 A HA -0.158 4.163 4.320 0.000 0.000 0.220 368 A C 2.148 179.730 177.584 -0.003 0.000 1.170 368 A CA 1.895 53.934 52.037 0.003 0.000 0.636 368 A CB -0.763 18.238 19.000 0.001 0.000 0.810 368 A HN 0.523 nan 8.150 nan 0.000 0.448 369 E N 0.385 120.585 120.200 -0.000 0.000 2.072 369 E HA -0.094 4.256 4.350 0.000 0.000 0.190 369 E C 1.693 178.286 176.600 -0.013 0.000 0.982 369 E CA 1.248 57.648 56.400 -0.000 0.000 0.803 369 E CB -0.406 29.300 29.700 0.011 0.000 0.755 369 E HN 0.636 nan 8.360 nan 0.000 0.453 370 I N 0.588 121.148 120.570 -0.016 0.000 2.163 370 I HA -0.297 3.873 4.170 0.000 0.000 0.243 370 I C 2.420 178.465 176.117 -0.120 0.000 1.085 370 I CA 1.225 62.493 61.300 -0.055 0.000 1.347 370 I CB -0.537 37.442 38.000 -0.035 0.000 1.044 370 I HN 0.202 nan 8.210 nan 0.000 0.408 371 A N 0.705 123.480 122.820 -0.074 0.000 1.933 371 A HA -0.245 4.075 4.320 0.000 0.000 0.218 371 A C 2.469 180.013 177.584 -0.067 0.000 1.175 371 A CA 1.734 53.728 52.037 -0.072 0.000 0.628 371 A CB -0.679 18.314 19.000 -0.013 0.000 0.814 371 A HN 0.362 nan 8.150 nan 0.000 0.444 372 R N -0.426 120.049 120.500 -0.042 0.000 2.083 372 R HA -0.187 4.153 4.340 0.000 0.000 0.237 372 R C 2.332 178.608 176.300 -0.040 0.000 1.137 372 R CA 1.954 58.038 56.100 -0.027 0.000 0.951 372 R CB -0.311 29.982 30.300 -0.012 0.000 0.851 372 R HN 0.701 nan 8.270 nan 0.000 0.434 373 Q N -0.368 119.399 119.800 -0.056 0.000 2.123 373 Q HA -0.083 4.257 4.340 0.000 0.000 0.199 373 Q C 2.200 178.142 176.000 -0.097 0.000 0.966 373 Q CA 1.408 57.182 55.803 -0.048 0.000 0.845 373 Q CB 0.154 28.883 28.738 -0.016 0.000 0.907 373 Q HN 0.224 nan 8.270 nan 0.000 0.439 374 V N 1.387 121.163 119.914 -0.230 0.000 2.343 374 V HA -0.268 3.852 4.120 0.000 0.000 0.247 374 V C 2.191 178.209 176.094 -0.127 0.000 1.051 374 V CA 2.058 64.170 62.300 -0.313 0.000 1.036 374 V CB -0.552 30.949 31.823 -0.537 0.000 0.654 374 V HN 0.415 nan 8.190 nan 0.000 0.451 375 E N 0.429 120.577 120.200 -0.086 0.000 2.118 375 E HA -0.243 4.107 4.350 0.000 0.000 0.195 375 E C 2.106 178.700 176.600 -0.010 0.000 0.992 375 E CA 1.386 57.768 56.400 -0.030 0.000 0.804 375 E CB -0.230 29.464 29.700 -0.010 0.000 0.741 375 E HN 0.589 nan 8.360 nan 0.000 0.458 376 A N 0.436 123.250 122.820 -0.010 0.000 2.172 376 A HA -0.042 4.278 4.320 0.000 0.000 0.216 376 A C 1.980 179.576 177.584 0.020 0.000 1.154 376 A CA 0.521 52.563 52.037 0.009 0.000 0.701 376 A CB -0.271 18.736 19.000 0.011 0.000 0.789 376 A HN 0.310 nan 8.150 nan 0.000 0.465 377 L N -0.343 120.892 121.223 0.020 0.000 2.418 377 L HA 0.119 4.459 4.340 0.000 0.000 0.218 377 L C 0.167 177.059 176.870 0.038 0.000 1.125 377 L CA -0.140 54.727 54.840 0.045 0.000 0.835 377 L CB -0.245 41.863 42.059 0.082 0.000 0.953 377 L HN 0.298 nan 8.230 nan 0.000 0.454 378 L N 1.003 122.239 121.223 0.022 0.000 2.462 378 L HA 0.077 4.418 4.340 0.000 0.000 0.272 378 L C 0.642 177.525 176.870 0.020 0.000 1.166 378 L CA 0.163 55.014 54.840 0.019 0.000 0.880 378 L CB 0.268 42.334 42.059 0.011 0.000 1.142 378 L HN 0.191 nan 8.230 nan 0.000 0.473 379 T N -0.199 114.367 114.554 0.020 0.000 2.888 379 T HA 0.441 4.791 4.350 0.000 0.000 0.288 379 T C -2.239 172.468 174.700 0.011 0.000 1.063 379 T CA -1.979 60.131 62.100 0.017 0.000 1.010 379 T CB 2.033 70.914 68.868 0.021 0.000 1.214 379 T HN 0.187 nan 8.240 nan 0.000 0.533 380 P HA 0.046 nan 4.420 nan 0.000 0.226 380 P C 0.703 178.006 177.300 0.005 0.000 1.146 380 P CA 0.791 63.891 63.100 -0.001 0.000 0.773 380 P CB -0.039 31.658 31.700 -0.005 0.000 0.772 381 N N -1.725 116.983 118.700 0.013 0.000 2.214 381 N HA 0.033 4.773 4.740 0.000 0.000 0.214 381 N C -0.424 175.107 175.510 0.035 0.000 1.132 381 N CA 0.160 53.223 53.050 0.021 0.000 0.856 381 N CB 0.039 38.538 38.487 0.020 0.000 1.020 381 N HN -0.120 nan 8.380 nan 0.000 0.509 382 T N -0.488 114.084 114.554 0.030 0.000 2.902 382 T HA 0.452 4.802 4.350 0.000 0.000 0.283 382 T C -0.519 174.194 174.700 0.022 0.000 1.009 382 T CA -0.241 61.879 62.100 0.033 0.000 1.051 382 T CB 1.678 70.562 68.868 0.027 0.000 0.999 382 T HN -0.099 nan 8.240 nan 0.000 0.474 383 T N 2.098 116.657 114.554 0.009 0.000 2.879 383 T HA 0.475 4.825 4.350 0.000 0.000 0.290 383 T C -0.551 174.083 174.700 -0.110 0.000 0.993 383 T CA -0.495 61.560 62.100 -0.076 0.000 0.975 383 T CB 1.194 69.966 68.868 -0.159 0.000 0.981 383 T HN 0.326 nan 8.240 nan 0.000 0.439 384 V N 5.160 125.001 119.914 -0.122 0.000 2.370 384 V HA 0.413 4.534 4.120 0.000 0.000 0.279 384 V C -0.072 175.936 176.094 -0.144 0.000 1.029 384 V CA -0.897 61.346 62.300 -0.095 0.000 0.870 384 V CB 1.106 32.889 31.823 -0.068 0.000 0.984 384 V HN 0.723 nan 8.190 nan 0.000 0.451 385 I N 4.656 125.161 120.570 -0.107 0.000 2.297 385 I HA 0.516 4.686 4.170 0.000 0.000 0.291 385 I C 0.531 176.697 176.117 0.083 0.000 1.033 385 I CA -0.110 61.153 61.300 -0.062 0.000 1.253 385 I CB 1.044 38.943 38.000 -0.167 0.000 1.396 385 I HN 0.655 nan 8.210 nan 0.000 0.476 386 A N 5.722 128.665 122.820 0.205 0.000 2.271 386 A HA 0.517 4.837 4.320 0.000 0.000 0.317 386 A C 0.039 177.972 177.584 0.581 0.000 1.245 386 A CA -0.568 51.670 52.037 0.335 0.000 0.857 386 A CB 0.791 19.987 19.000 0.328 0.000 1.175 386 A HN 0.667 nan 8.150 nan 0.000 0.512 387 E N 1.739 122.185 120.200 0.410 0.000 2.390 387 E HA 0.332 4.682 4.350 0.000 0.000 0.261 387 E C 0.137 176.781 176.600 0.074 0.000 1.076 387 E CA 0.166 56.778 56.400 0.353 0.000 0.905 387 E CB 0.489 30.308 29.700 0.199 0.000 0.984 387 E HN 0.577 nan 8.360 nan 0.000 0.427 388 T N 2.687 117.144 114.554 -0.162 0.000 2.933 388 T HA 0.452 4.802 4.350 0.000 0.000 0.306 388 T C 0.370 174.665 174.700 -0.674 0.000 1.045 388 T CA 0.852 62.353 62.100 -0.997 0.000 1.143 388 T CB -0.017 68.492 68.868 -0.599 0.000 1.003 388 T HN 0.758 nan 8.240 nan 0.000 0.540 389 G N 3.029 111.341 108.800 -0.813 0.000 2.265 389 G HA2 -0.100 3.860 3.960 0.000 0.000 0.246 389 G HA3 -0.100 3.860 3.960 0.000 0.000 0.246 389 G C 0.296 175.194 174.900 -0.003 0.000 1.299 389 G CA 0.022 44.962 45.100 -0.267 0.000 1.117 389 G HN 0.540 nan 8.290 nan 0.000 0.485 390 D N 0.003 120.466 120.400 0.104 0.000 2.264 390 D HA 0.039 4.680 4.640 0.000 0.000 0.208 390 D C 2.536 179.000 176.300 0.274 0.000 0.966 390 D CA 1.846 55.990 54.000 0.241 0.000 0.864 390 D CB -0.084 40.802 40.800 0.143 0.000 0.933 390 D HN 0.267 nan 8.370 nan 0.000 0.499 391 S N -0.377 115.430 115.700 0.178 0.000 2.383 391 S HA -0.165 4.305 4.470 0.000 0.000 0.229 391 S C 1.493 176.302 174.600 0.349 0.000 1.030 391 S CA 0.675 59.003 58.200 0.213 0.000 1.002 391 S CB -0.302 63.004 63.200 0.176 0.000 0.829 391 S HN 0.449 nan 8.310 nan 0.000 0.467 392 W N 1.212 122.568 121.300 0.094 0.000 2.318 392 W HA -0.092 4.569 4.660 0.000 0.000 0.313 392 W C 1.858 178.288 176.519 -0.149 0.000 1.221 392 W CA 0.575 57.861 57.345 -0.098 0.000 1.266 392 W CB -1.364 27.765 29.460 -0.552 0.000 1.150 392 W HN 0.345 nan 8.180 nan 0.000 0.496 393 F N -0.032 120.097 119.950 0.298 0.000 2.293 393 F HA -0.110 4.417 4.527 0.000 0.000 0.297 393 F C 2.164 178.065 175.800 0.169 0.000 1.089 393 F CA 1.027 59.144 58.000 0.195 0.000 1.377 393 F CB -1.084 37.967 39.000 0.084 0.000 1.051 393 F HN -0.198 nan 8.300 nan 0.000 0.511 394 N N 0.734 119.618 118.700 0.306 0.000 2.084 394 N HA -0.154 4.586 4.740 0.000 0.000 0.190 394 N C 2.057 177.666 175.510 0.164 0.000 1.030 394 N CA 1.503 54.665 53.050 0.188 0.000 0.849 394 N CB -0.700 37.863 38.487 0.127 0.000 1.012 394 N HN 0.275 nan 8.380 nan 0.000 0.423 395 A N 0.550 123.483 122.820 0.188 0.000 1.930 395 A HA -0.141 4.179 4.320 0.000 0.000 0.217 395 A C 2.193 179.881 177.584 0.174 0.000 1.175 395 A CA 1.320 53.442 52.037 0.142 0.000 0.627 395 A CB -0.518 18.555 19.000 0.122 0.000 0.815 395 A HN 0.229 nan 8.150 nan 0.000 0.443 396 Q N 0.067 120.017 119.800 0.249 0.000 2.226 396 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 396 Q C 1.895 178.090 176.000 0.326 0.000 0.975 396 Q CA 1.536 57.493 55.803 0.257 0.000 0.866 396 Q CB -0.243 28.643 28.738 0.247 0.000 0.915 396 Q HN 0.660 nan 8.270 nan 0.000 0.440 397 R N -1.056 119.610 120.500 0.277 0.000 2.299 397 R HA 0.180 4.520 4.340 0.000 0.000 0.197 397 R C 0.056 176.476 176.300 0.200 0.000 0.971 397 R CA -0.024 56.218 56.100 0.238 0.000 1.030 397 R CB 0.092 30.473 30.300 0.135 0.000 0.932 397 R HN 0.276 nan 8.270 nan 0.000 0.477 398 M N 1.205 120.911 119.600 0.178 0.000 2.211 398 M HA 0.113 4.593 4.480 0.000 0.000 0.356 398 M C 0.079 176.473 176.300 0.156 0.000 1.216 398 M CA -0.368 55.006 55.300 0.124 0.000 1.134 398 M CB 1.054 33.695 32.600 0.068 0.000 1.564 398 M HN -0.348 nan 8.290 nan 0.000 0.463 399 K N 4.018 124.497 120.400 0.132 0.000 2.316 399 K HA 0.384 4.704 4.320 0.000 0.000 0.289 399 K C -1.407 175.241 176.600 0.081 0.000 1.070 399 K CA 0.094 56.465 56.287 0.139 0.000 0.928 399 K CB 0.141 32.718 32.500 0.128 0.000 1.039 399 K HN 0.599 nan 8.250 nan 0.000 0.480 400 L N 7.670 128.931 121.223 0.063 0.000 2.276 400 L HA 0.415 4.755 4.340 0.000 0.000 0.286 400 L C -1.944 174.931 176.870 0.008 0.000 1.061 400 L CA -2.368 52.483 54.840 0.018 0.000 0.807 400 L CB 1.195 43.246 42.059 -0.012 0.000 1.177 400 L HN 0.559 nan 8.230 nan 0.000 0.429 401 P HA 0.058 nan 4.420 nan 0.000 0.271 401 P C -0.809 176.478 177.300 -0.022 0.000 1.216 401 P CA -0.420 62.679 63.100 -0.002 0.000 0.776 401 P CB 0.343 32.045 31.700 0.003 0.000 0.881 402 N N 1.687 120.366 118.700 -0.034 0.000 2.359 402 N HA 0.218 4.958 4.740 0.000 0.000 0.261 402 N C 1.607 177.091 175.510 -0.044 0.000 1.267 402 N CA 1.804 54.819 53.050 -0.057 0.000 0.864 402 N CB -0.275 38.172 38.487 -0.068 0.000 1.063 402 N HN 0.753 nan 8.380 nan 0.000 0.474 403 G N 0.179 108.951 108.800 -0.048 0.000 2.313 403 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 403 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 403 G C 0.223 175.114 174.900 -0.015 0.000 1.023 403 G CA 0.048 45.129 45.100 -0.031 0.000 0.626 403 G HN 0.899 nan 8.290 nan 0.000 0.503 404 A N 1.323 124.133 122.820 -0.015 0.000 2.477 404 A HA 0.662 4.982 4.320 0.000 0.000 0.246 404 A C 0.609 178.185 177.584 -0.013 0.000 1.078 404 A CA 0.428 52.459 52.037 -0.009 0.000 0.770 404 A CB 0.285 19.278 19.000 -0.011 0.000 1.011 404 A HN 0.438 nan 8.150 nan 0.000 0.494 405 R N 1.118 121.610 120.500 -0.013 0.000 2.711 405 R HA 0.641 4.981 4.340 0.000 0.000 0.284 405 R C -1.370 174.877 176.300 -0.088 0.000 0.968 405 R CA -0.741 55.348 56.100 -0.018 0.000 0.924 405 R CB 1.650 31.968 30.300 0.029 0.000 1.162 405 R HN 0.422 nan 8.270 nan 0.000 0.465 406 V N 2.273 122.107 119.914 -0.132 0.000 2.540 406 V HA 0.311 4.431 4.120 0.000 0.000 0.302 406 V C -0.297 175.620 176.094 -0.295 0.000 1.035 406 V CA -0.816 61.317 62.300 -0.280 0.000 0.873 406 V CB 2.229 33.794 31.823 -0.428 0.000 0.992 406 V HN 0.535 nan 8.190 nan 0.000 0.428 407 E N 3.493 123.531 120.200 -0.270 0.000 2.145 407 E HA 0.488 4.838 4.350 0.000 0.000 0.270 407 E C -1.589 175.000 176.600 -0.019 0.000 0.906 407 E CA -0.406 55.951 56.400 -0.072 0.000 0.761 407 E CB 2.076 31.809 29.700 0.055 0.000 1.116 407 E HN 0.520 nan 8.360 nan 0.000 0.408 408 Y N 0.403 120.700 120.300 -0.004 0.000 2.468 408 Y HA 0.231 4.781 4.550 0.000 0.000 0.342 408 Y C 0.712 176.367 175.900 -0.408 0.000 1.021 408 Y CA -0.979 57.005 58.100 -0.193 0.000 1.079 408 Y CB 1.675 39.873 38.460 -0.436 0.000 1.226 408 Y HN 0.401 nan 8.280 nan 0.000 0.460 409 E N 3.334 123.264 120.200 -0.451 0.000 3.312 409 E HA 0.209 4.559 4.350 0.000 0.000 0.215 409 E C 0.097 176.600 176.600 -0.161 0.000 1.160 409 E CA 0.053 56.083 56.400 -0.617 0.000 1.267 409 E CB 0.137 28.924 29.700 -1.522 0.000 1.361 409 E HN 0.825 nan 8.360 nan 0.000 0.433 410 M N 0.650 120.110 119.600 -0.233 0.000 2.558 410 M HA -0.062 4.419 4.480 0.000 0.000 0.255 410 M C 1.873 178.130 176.300 -0.071 0.000 1.113 410 M CA 0.737 55.858 55.300 -0.299 0.000 1.097 410 M CB 0.338 32.440 32.600 -0.831 0.000 1.426 410 M HN 0.188 nan 8.290 nan 0.000 0.488 411 Q N 0.007 119.789 119.800 -0.030 0.000 2.134 411 Q HA -0.108 4.232 4.340 0.000 0.000 0.195 411 Q C 1.774 177.875 176.000 0.168 0.000 0.958 411 Q CA 1.536 57.365 55.803 0.044 0.000 0.840 411 Q CB -0.277 28.497 28.738 0.060 0.000 0.918 411 Q HN 0.625 nan 8.270 nan 0.000 0.467 412 W N 0.458 121.744 121.300 -0.023 0.000 2.441 412 W HA 0.093 4.753 4.660 0.000 0.000 0.302 412 W C 0.556 177.113 176.519 0.064 0.000 1.191 412 W CA 1.352 58.719 57.345 0.037 0.000 1.327 412 W CB 0.002 29.505 29.460 0.072 0.000 1.128 412 W HN 0.379 nan 8.180 nan 0.000 0.522 413 G N 1.539 110.446 108.800 0.177 0.000 2.323 413 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 413 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 413 G C -0.190 174.731 174.900 0.034 0.000 1.040 413 G CA 0.425 45.612 45.100 0.145 0.000 0.942 413 G HN 0.549 nan 8.290 nan 0.000 0.506 414 H N 0.659 119.735 119.070 0.009 0.000 2.800 414 H HA 0.385 4.941 4.556 0.000 0.000 0.291 414 H C 1.360 176.735 175.328 0.077 0.000 1.076 414 H CA -0.166 55.913 56.048 0.051 0.000 1.452 414 H CB 0.298 30.254 29.762 0.324 0.000 1.461 414 H HN 0.638 nan 8.280 nan 0.000 0.488 415 I N 1.484 122.114 120.570 0.100 0.000 2.648 415 I HA 0.273 4.443 4.170 0.000 0.000 0.284 415 I C 1.119 177.410 176.117 0.291 0.000 1.153 415 I CA 0.811 62.195 61.300 0.139 0.000 1.426 415 I CB 0.722 38.729 38.000 0.012 0.000 1.381 415 I HN 0.760 nan 8.210 nan 0.000 0.571 416 G N 4.884 113.809 108.800 0.208 0.000 2.213 416 G HA2 -0.340 3.620 3.960 0.000 0.000 0.236 416 G HA3 -0.340 3.620 3.960 0.000 0.000 0.236 416 G C 0.390 175.310 174.900 0.034 0.000 0.991 416 G CA 0.469 45.657 45.100 0.146 0.000 0.629 416 G HN 1.091 nan 8.290 nan 0.000 0.517 417 W N 2.778 123.925 121.300 -0.256 0.000 2.321 417 W HA -0.157 4.504 4.660 0.000 0.000 0.306 417 W C 2.548 178.899 176.519 -0.280 0.000 1.217 417 W CA 3.522 60.456 57.345 -0.685 0.000 1.257 417 W CB -0.503 28.588 29.460 -0.615 0.000 1.145 417 W HN 0.702 nan 8.180 nan 0.000 0.509 418 S N -0.131 115.407 115.700 -0.270 0.000 2.399 418 S HA -0.212 4.258 4.470 0.000 0.000 0.231 418 S C 1.683 176.031 174.600 -0.420 0.000 1.022 418 S CA 1.652 59.494 58.200 -0.596 0.000 0.983 418 S CB -1.058 62.115 63.200 -0.046 0.000 0.803 418 S HN 0.197 nan 8.310 nan 0.000 0.480 419 V N 3.223 123.012 119.914 -0.209 0.000 2.255 419 V HA -0.015 4.105 4.120 0.000 0.000 0.243 419 V C -0.404 175.635 176.094 -0.093 0.000 1.038 419 V CA 1.703 63.945 62.300 -0.097 0.000 1.008 419 V CB -1.716 30.058 31.823 -0.082 0.000 0.645 419 V HN 0.383 nan 8.190 nan 0.000 0.449 420 P HA -0.069 nan 4.420 nan 0.000 0.219 420 P C 1.598 178.872 177.300 -0.044 0.000 1.150 420 P CA 1.800 64.905 63.100 0.009 0.000 0.814 420 P CB -0.129 31.617 31.700 0.077 0.000 0.787 421 A N 0.371 122.988 122.820 -0.338 0.000 1.902 421 A HA -0.095 4.225 4.320 0.000 0.000 0.217 421 A C 2.353 179.801 177.584 -0.227 0.000 1.181 421 A CA 2.109 53.882 52.037 -0.441 0.000 0.623 421 A CB -1.595 16.631 19.000 -1.289 0.000 0.818 421 A HN 0.198 nan 8.150 nan 0.000 0.443 422 A N -1.075 121.608 122.820 -0.228 0.000 1.933 422 A HA -0.008 4.312 4.320 0.000 0.000 0.218 422 A C 2.013 179.653 177.584 0.094 0.000 1.175 422 A CA 1.598 53.600 52.037 -0.059 0.000 0.628 422 A CB -0.714 18.253 19.000 -0.055 0.000 0.814 422 A HN 0.713 nan 8.150 nan 0.000 0.444 423 F N 1.304 121.235 119.950 -0.032 0.000 2.046 423 F HA -0.076 4.452 4.527 0.000 0.000 0.297 423 F C 2.303 178.147 175.800 0.073 0.000 1.123 423 F CA 1.770 59.782 58.000 0.020 0.000 1.199 423 F CB -0.951 38.047 39.000 -0.002 0.000 0.972 423 F HN 0.176 nan 8.300 nan 0.000 0.474 424 G N -1.446 107.246 108.800 -0.180 0.000 2.418 424 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 424 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 424 G C 1.643 176.541 174.900 -0.004 0.000 1.158 424 G CA 0.966 45.929 45.100 -0.228 0.000 0.771 424 G HN 0.530 nan 8.290 nan 0.000 0.545 425 Y N 1.848 122.092 120.300 -0.092 0.000 2.145 425 Y HA 0.001 4.552 4.550 0.000 0.000 0.286 425 Y C 2.953 178.795 175.900 -0.097 0.000 1.145 425 Y CA 1.532 59.584 58.100 -0.080 0.000 1.148 425 Y CB -0.265 38.155 38.460 -0.068 0.000 0.981 425 Y HN 0.245 nan 8.280 nan 0.000 0.507 426 A N -0.965 121.910 122.820 0.091 0.000 1.972 426 A HA -0.131 4.189 4.320 0.000 0.000 0.219 426 A C 2.280 179.796 177.584 -0.112 0.000 1.169 426 A CA 1.752 53.804 52.037 0.025 0.000 0.635 426 A CB -1.216 17.826 19.000 0.070 0.000 0.810 426 A HN 0.335 nan 8.150 nan 0.000 0.446 427 V N -0.388 119.398 119.914 -0.212 0.000 2.407 427 V HA -0.152 3.968 4.120 0.000 0.000 0.248 427 V C 2.633 178.567 176.094 -0.266 0.000 1.055 427 V CA 1.951 64.071 62.300 -0.301 0.000 1.049 427 V CB -1.038 30.525 31.823 -0.433 0.000 0.662 427 V HN 0.615 nan 8.190 nan 0.000 0.455 428 G N -1.034 107.622 108.800 -0.240 0.000 2.603 428 G HA2 0.274 4.234 3.960 0.000 0.000 0.214 428 G HA3 0.274 4.234 3.960 0.000 0.000 0.214 428 G C 0.698 175.354 174.900 -0.406 0.000 1.140 428 G CA 0.734 45.552 45.100 -0.470 0.000 0.800 428 G HN 0.642 nan 8.290 nan 0.000 0.533 429 A N 0.485 123.082 122.820 -0.372 0.000 3.317 429 A HA 0.652 4.972 4.320 0.000 0.000 0.307 429 A C -1.727 175.789 177.584 -0.112 0.000 1.003 429 A CA -0.828 51.045 52.037 -0.274 0.000 0.882 429 A CB 1.086 19.834 19.000 -0.420 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 1.281 178.580 177.300 -0.003 0.000 1.153 430 P CA 1.048 64.133 63.100 -0.024 0.000 0.777 430 P CB 0.293 31.983 31.700 -0.017 0.000 0.794 431 E N 0.383 120.574 120.200 -0.014 0.000 2.427 431 E HA -0.070 4.280 4.350 0.000 0.000 0.196 431 E C 0.483 177.092 176.600 0.014 0.000 1.028 431 E CA 0.476 56.875 56.400 -0.002 0.000 0.864 431 E CB -0.181 29.510 29.700 -0.014 0.000 0.813 431 E HN 0.269 nan 8.360 nan 0.000 0.514 432 R N 0.823 121.340 120.500 0.028 0.000 2.596 432 R HA 0.375 4.715 4.340 0.000 0.000 0.267 432 R C 0.261 176.600 176.300 0.066 0.000 1.026 432 R CA -0.803 55.331 56.100 0.057 0.000 1.087 432 R CB 1.196 31.558 30.300 0.104 0.000 1.132 432 R HN -0.040 nan 8.270 nan 0.000 0.531 433 R N 2.139 122.677 120.500 0.063 0.000 2.248 433 R HA 0.076 4.416 4.340 0.000 0.000 0.337 433 R C -0.963 175.382 176.300 0.075 0.000 1.085 433 R CA -0.192 55.946 56.100 0.064 0.000 0.934 433 R CB 0.181 30.515 30.300 0.057 0.000 1.034 433 R HN 0.483 nan 8.270 nan 0.000 0.465 434 N N 6.091 124.840 118.700 0.081 0.000 2.437 434 N HA 0.267 5.007 4.740 0.000 0.000 0.259 434 N C -0.636 174.913 175.510 0.065 0.000 0.983 434 N CA -0.202 52.894 53.050 0.076 0.000 0.937 434 N CB 1.494 40.051 38.487 0.117 0.000 1.122 434 N HN 0.526 nan 8.380 nan 0.000 0.499 435 I N 2.214 122.818 120.570 0.056 0.000 2.433 435 I HA 0.295 4.465 4.170 0.000 0.000 0.292 435 I C -0.565 175.606 176.117 0.091 0.000 1.001 435 I CA -1.024 60.348 61.300 0.119 0.000 1.119 435 I CB 1.947 40.057 38.000 0.183 0.000 1.289 435 I HN 0.157 nan 8.210 nan 0.000 0.438 436 L N 7.718 129.018 121.223 0.128 0.000 2.305 436 L HA 0.564 4.904 4.340 0.000 0.000 0.284 436 L C -0.921 176.063 176.870 0.190 0.000 1.013 436 L CA -0.207 54.696 54.840 0.105 0.000 0.819 436 L CB 1.325 43.426 42.059 0.070 0.000 1.227 436 L HN 0.524 nan 8.230 nan 0.000 0.417 437 M N 6.214 125.912 119.600 0.163 0.000 2.101 437 M HA 0.556 5.036 4.480 0.000 0.000 0.340 437 M C -1.201 175.182 176.300 0.139 0.000 1.057 437 M CA -0.623 54.779 55.300 0.170 0.000 0.984 437 M CB 1.783 34.459 32.600 0.128 0.000 1.560 437 M HN 0.495 nan 8.290 nan 0.000 0.435 438 V N 2.815 122.793 119.914 0.107 0.000 2.851 438 V HA 0.811 4.931 4.120 0.000 0.000 0.307 438 V C -0.266 175.833 176.094 0.009 0.000 1.129 438 V CA -0.339 62.012 62.300 0.085 0.000 0.932 438 V CB 2.332 34.237 31.823 0.137 0.000 1.024 438 V HN 0.924 nan 8.190 nan 0.000 0.426 439 G N 3.250 112.050 108.800 -0.000 0.000 2.539 439 G HA2 0.351 4.311 3.960 0.000 0.000 0.258 439 G HA3 0.351 4.311 3.960 0.000 0.000 0.258 439 G C 0.604 175.431 174.900 -0.123 0.000 1.202 439 G CA 0.416 45.480 45.100 -0.060 0.000 0.851 439 G HN 0.983 nan 8.290 nan 0.000 0.556 440 D N 0.820 121.078 120.400 -0.237 0.000 2.104 440 D HA -0.140 4.500 4.640 0.000 0.000 0.194 440 D C 2.263 178.465 176.300 -0.164 0.000 0.994 440 D CA 1.612 55.373 54.000 -0.398 0.000 0.830 440 D CB -1.059 39.490 40.800 -0.420 0.000 0.959 440 D HN 0.489 nan 8.370 nan 0.000 0.452 441 G N 0.080 108.825 108.800 -0.091 0.000 2.440 441 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 441 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 441 G C 1.821 176.704 174.900 -0.028 0.000 1.154 441 G CA 1.466 46.530 45.100 -0.060 0.000 0.767 441 G HN 0.404 nan 8.290 nan 0.000 0.552 442 S N 0.386 116.086 115.700 -0.001 0.000 2.368 442 S HA -0.056 4.415 4.470 0.000 0.000 0.224 442 S C 1.889 176.533 174.600 0.074 0.000 1.029 442 S CA 0.879 59.103 58.200 0.041 0.000 0.988 442 S CB -0.408 62.824 63.200 0.053 0.000 0.838 442 S HN 0.381 nan 8.310 nan 0.000 0.462 443 F N 2.706 122.609 119.950 -0.079 0.000 2.154 443 F HA -0.209 4.318 4.527 0.000 0.000 0.301 443 F C 2.356 178.151 175.800 -0.009 0.000 1.087 443 F CA 1.572 59.542 58.000 -0.050 0.000 1.274 443 F CB -0.432 38.489 39.000 -0.132 0.000 1.009 443 F HN 0.198 nan 8.300 nan 0.000 0.485 444 Q N -0.311 119.460 119.800 -0.049 0.000 2.224 444 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 444 Q C 2.099 178.121 176.000 0.037 0.000 0.970 444 Q CA 1.330 57.041 55.803 -0.153 0.000 0.865 444 Q CB -0.276 28.260 28.738 -0.336 0.000 0.922 444 Q HN 0.405 nan 8.270 nan 0.000 0.445 445 L N -0.058 121.184 121.223 0.032 0.000 2.141 445 L HA -0.113 4.228 4.340 0.000 0.000 0.209 445 L C 1.881 178.804 176.870 0.090 0.000 1.094 445 L CA 1.780 56.679 54.840 0.099 0.000 0.763 445 L CB -0.096 42.049 42.059 0.143 0.000 0.908 445 L HN 0.300 nan 8.230 nan 0.000 0.437 446 T N -6.080 108.470 114.554 -0.006 0.000 3.332 446 T HA 0.380 4.731 4.350 0.000 0.000 0.304 446 T C 1.427 176.026 174.700 -0.168 0.000 0.971 446 T CA 0.194 62.275 62.100 -0.031 0.000 0.954 446 T CB 0.085 68.953 68.868 0.001 0.000 1.175 446 T HN 0.049 nan 8.240 nan 0.000 0.519 447 A N 2.790 125.453 122.820 -0.263 0.000 1.958 447 A HA -0.220 4.101 4.320 0.000 0.000 0.221 447 A C 2.455 179.970 177.584 -0.114 0.000 1.178 447 A CA 1.897 53.654 52.037 -0.466 0.000 0.642 447 A CB -0.622 18.277 19.000 -0.169 0.000 0.816 447 A HN 0.703 nan 8.150 nan 0.000 0.453 448 Q N -0.614 119.161 119.800 -0.042 0.000 2.439 448 Q HA -0.182 4.158 4.340 0.000 0.000 0.211 448 Q C 1.213 176.961 176.000 -0.421 0.000 0.978 448 Q CA 1.711 57.393 55.803 -0.201 0.000 0.897 448 Q CB -0.394 28.292 28.738 -0.086 0.000 0.956 448 Q HN 0.601 nan 8.270 nan 0.000 0.483 449 E N 0.897 120.918 120.200 -0.298 0.000 2.347 449 E HA -0.020 4.331 4.350 0.000 0.000 0.196 449 E C 1.838 178.199 176.600 -0.398 0.000 1.008 449 E CA 0.326 56.505 56.400 -0.369 0.000 0.852 449 E CB -0.034 29.508 29.700 -0.263 0.000 0.783 449 E HN 0.219 nan 8.360 nan 0.000 0.505 450 V N 0.391 120.143 119.914 -0.270 0.000 2.490 450 V HA -0.284 3.836 4.120 0.000 0.000 0.250 450 V C 2.244 178.175 176.094 -0.271 0.000 1.061 450 V CA 1.643 63.880 62.300 -0.105 0.000 1.064 450 V CB -0.821 31.150 31.823 0.246 0.000 0.670 450 V HN 0.383 nan 8.190 nan 0.000 0.461 451 A N -0.562 121.814 122.820 -0.739 0.000 1.978 451 A HA -0.245 4.075 4.320 0.000 0.000 0.220 451 A C 2.184 179.577 177.584 -0.319 0.000 1.170 451 A CA 1.593 53.249 52.037 -0.636 0.000 0.636 451 A CB -0.349 18.110 19.000 -0.902 0.000 0.810 451 A HN 0.550 nan 8.150 nan 0.000 0.448 452 Q N -0.728 118.819 119.800 -0.422 0.000 2.172 452 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 452 Q C 2.104 178.017 176.000 -0.146 0.000 0.964 452 Q CA 1.274 56.829 55.803 -0.413 0.000 0.855 452 Q CB -0.501 27.646 28.738 -0.986 0.000 0.918 452 Q HN 0.793 nan 8.270 nan 0.000 0.444 453 M N -0.113 119.429 119.600 -0.097 0.000 2.108 453 M HA -0.155 4.325 4.480 0.000 0.000 0.261 453 M C 2.239 178.612 176.300 0.122 0.000 1.066 453 M CA 1.183 56.587 55.300 0.172 0.000 1.107 453 M CB -0.380 32.317 32.600 0.162 0.000 1.356 453 M HN -0.030 nan 8.290 nan 0.000 0.406 454 V N 0.108 120.062 119.914 0.066 0.000 2.295 454 V HA -0.280 3.840 4.120 0.000 0.000 0.246 454 V C 2.406 178.546 176.094 0.076 0.000 1.049 454 V CA 1.981 64.331 62.300 0.082 0.000 1.024 454 V CB -0.829 31.052 31.823 0.096 0.000 0.648 454 V HN 0.470 nan 8.190 nan 0.000 0.447 455 R N -0.160 120.372 120.500 0.053 0.000 2.103 455 R HA -0.143 4.197 4.340 0.000 0.000 0.242 455 R C 1.923 178.278 176.300 0.093 0.000 1.142 455 R CA 1.671 57.810 56.100 0.065 0.000 0.960 455 R CB -0.178 30.148 30.300 0.044 0.000 0.858 455 R HN 0.461 nan 8.270 nan 0.000 0.439 456 L N 0.442 121.743 121.223 0.131 0.000 2.628 456 L HA 0.154 4.494 4.340 0.000 0.000 0.229 456 L C 0.092 177.025 176.870 0.105 0.000 1.137 456 L CA 0.135 55.054 54.840 0.131 0.000 0.909 456 L CB 0.142 42.313 42.059 0.186 0.000 1.137 456 L HN 0.171 nan 8.230 nan 0.000 0.470 457 K N 0.703 121.163 120.400 0.100 0.000 3.117 457 K HA -0.160 4.160 4.320 0.000 0.000 0.269 457 K C -0.470 176.179 176.600 0.081 0.000 1.098 457 K CA 0.386 56.722 56.287 0.082 0.000 0.785 457 K CB -1.921 30.617 32.500 0.064 0.000 1.242 457 K HN 0.287 nan 8.250 nan 0.000 0.491 458 L N 0.881 122.167 121.223 0.105 0.000 2.281 458 L HA 0.243 4.583 4.340 0.000 0.000 0.285 458 L C -1.621 175.303 176.870 0.089 0.000 1.074 458 L CA -2.144 52.754 54.840 0.097 0.000 0.817 458 L CB 0.450 42.587 42.059 0.129 0.000 1.168 458 L HN -0.147 nan 8.230 nan 0.000 0.434 459 P HA 0.070 nan 4.420 nan 0.000 0.226 459 P C -0.186 177.148 177.300 0.056 0.000 1.758 459 P CA -0.111 63.023 63.100 0.057 0.000 0.896 459 P CB -0.119 31.609 31.700 0.046 0.000 1.784 460 V N 1.489 121.445 119.914 0.070 0.000 2.655 460 V HA 0.043 4.163 4.120 0.000 0.000 0.300 460 V C 0.979 177.088 176.094 0.025 0.000 1.044 460 V CA 0.058 62.397 62.300 0.065 0.000 1.095 460 V CB 0.378 32.256 31.823 0.092 0.000 0.952 460 V HN 0.182 nan 8.190 nan 0.000 0.485 461 I N 5.944 126.514 120.570 0.000 0.000 2.312 461 I HA 0.412 4.582 4.170 0.000 0.000 0.290 461 I C -0.255 175.771 176.117 -0.151 0.000 1.008 461 I CA -0.115 61.120 61.300 -0.107 0.000 1.226 461 I CB 0.969 38.904 38.000 -0.109 0.000 1.371 461 I HN 0.438 nan 8.210 nan 0.000 0.468 462 I N 6.482 126.916 120.570 -0.226 0.000 2.330 462 I HA 0.280 4.450 4.170 0.000 0.000 0.289 462 I C -0.757 175.165 176.117 -0.325 0.000 1.001 462 I CA -0.425 60.785 61.300 -0.149 0.000 1.193 462 I CB 0.844 38.824 38.000 -0.034 0.000 1.345 462 I HN 0.364 nan 8.210 nan 0.000 0.461 463 F N 6.828 126.764 119.950 -0.023 0.000 2.368 463 F HA 0.253 4.780 4.527 0.000 0.000 0.362 463 F C 0.102 175.840 175.800 -0.104 0.000 1.137 463 F CA -0.503 57.468 58.000 -0.049 0.000 1.161 463 F CB 0.745 39.734 39.000 -0.019 0.000 1.265 463 F HN 0.301 nan 8.300 nan 0.000 0.530 464 L N 6.189 127.359 121.223 -0.087 0.000 2.261 464 L HA 0.393 4.733 4.340 0.000 0.000 0.289 464 L C -0.557 176.174 176.870 -0.231 0.000 1.059 464 L CA -0.414 54.267 54.840 -0.266 0.000 0.816 464 L CB 0.363 42.099 42.059 -0.538 0.000 1.191 464 L HN 0.347 nan 8.230 nan 0.000 0.431 465 I N 5.391 125.857 120.570 -0.173 0.000 2.308 465 I HA 0.124 4.294 4.170 0.000 0.000 0.293 465 I C 0.499 176.487 176.117 -0.215 0.000 1.078 465 I CA -0.116 61.103 61.300 -0.135 0.000 1.292 465 I CB 0.018 37.992 38.000 -0.044 0.000 1.423 465 I HN 0.539 nan 8.210 nan 0.000 0.493 466 N N 6.711 125.242 118.700 -0.282 0.000 2.645 466 N HA 0.093 4.833 4.740 0.000 0.000 0.233 466 N C 0.200 175.660 175.510 -0.083 0.000 1.058 466 N CA -0.238 52.648 53.050 -0.274 0.000 0.942 466 N CB 0.213 38.383 38.487 -0.528 0.000 1.210 466 N HN 0.457 nan 8.380 nan 0.000 0.512 467 N N 2.922 121.637 118.700 0.026 0.000 2.328 467 N HA 0.017 4.757 4.740 0.000 0.000 0.247 467 N C -0.409 175.248 175.510 0.245 0.000 1.165 467 N CA -0.613 52.509 53.050 0.119 0.000 0.873 467 N CB -0.541 38.012 38.487 0.110 0.000 1.125 467 N HN 0.317 nan 8.380 nan 0.000 0.513 468 Y N 1.509 121.846 120.300 0.062 0.000 3.389 468 Y HA -0.168 4.382 4.550 0.000 0.000 0.213 468 Y C 1.180 177.133 175.900 0.089 0.000 1.272 468 Y CA 0.838 58.992 58.100 0.089 0.000 1.444 468 Y CB -1.642 36.880 38.460 0.103 0.000 1.445 468 Y HN 0.658 nan 8.280 nan 0.000 0.583 469 G N 0.029 108.869 108.800 0.066 0.000 2.143 469 G HA2 -0.375 3.585 3.960 0.000 0.000 0.248 469 G HA3 -0.375 3.585 3.960 0.000 0.000 0.248 469 G C -0.053 174.840 174.900 -0.013 0.000 0.991 469 G CA -0.027 45.050 45.100 -0.038 0.000 0.689 469 G HN 1.037 nan 8.290 nan 0.000 0.522 470 Y N 2.743 123.021 120.300 -0.036 0.000 2.537 470 Y HA 0.453 5.003 4.550 0.000 0.000 0.339 470 Y C 1.092 176.979 175.900 -0.021 0.000 1.066 470 Y CA 0.825 58.911 58.100 -0.023 0.000 1.357 470 Y CB 0.506 38.970 38.460 0.007 0.000 1.175 470 Y HN 0.456 nan 8.280 nan 0.000 0.525 471 T N 2.326 116.562 114.554 -0.530 0.000 2.864 471 T HA 0.239 4.589 4.350 0.000 0.000 0.289 471 T C 0.575 174.974 174.700 -0.501 0.000 1.082 471 T CA -0.790 61.100 62.100 -0.350 0.000 1.009 471 T CB 1.158 69.914 68.868 -0.186 0.000 1.234 471 T HN 0.518 nan 8.240 nan 0.000 0.526 472 I N 0.881 121.310 120.570 -0.235 0.000 2.454 472 I HA -0.019 4.151 4.170 0.000 0.000 0.254 472 I C 2.036 178.057 176.117 -0.159 0.000 1.156 472 I CA 1.485 62.683 61.300 -0.169 0.000 1.433 472 I CB -0.950 37.019 38.000 -0.051 0.000 1.082 472 I HN 0.762 nan 8.210 nan 0.000 0.432 473 E N -0.254 119.863 120.200 -0.137 0.000 2.153 473 E HA -0.154 4.196 4.350 0.000 0.000 0.194 473 E C 2.295 178.853 176.600 -0.070 0.000 0.988 473 E CA 1.297 57.666 56.400 -0.052 0.000 0.811 473 E CB -0.398 29.295 29.700 -0.011 0.000 0.746 473 E HN 0.380 nan 8.360 nan 0.000 0.466 474 V N 0.675 120.452 119.914 -0.229 0.000 2.490 474 V HA -0.250 3.871 4.120 0.000 0.000 0.250 474 V C 2.183 178.211 176.094 -0.110 0.000 1.061 474 V CA 1.924 64.093 62.300 -0.219 0.000 1.064 474 V CB -0.393 31.171 31.823 -0.431 0.000 0.670 474 V HN 0.360 nan 8.190 nan 0.000 0.461 475 M N -0.001 119.527 119.600 -0.119 0.000 2.325 475 M HA 0.010 4.490 4.480 0.000 0.000 0.265 475 M C 2.016 178.308 176.300 -0.014 0.000 1.094 475 M CA 1.823 57.116 55.300 -0.010 0.000 1.161 475 M CB 0.101 32.719 32.600 0.029 0.000 1.358 475 M HN 0.422 nan 8.290 nan 0.000 0.446 476 I N -3.493 117.067 120.570 -0.017 0.000 3.265 476 I HA 0.099 4.269 4.170 0.000 0.000 0.282 476 I C 0.295 176.428 176.117 0.027 0.000 1.207 476 I CA 0.615 61.912 61.300 -0.005 0.000 1.449 476 I CB -0.149 37.844 38.000 -0.011 0.000 1.121 476 I HN 0.268 nan 8.210 nan 0.000 0.442 477 H N 1.489 120.549 119.070 -0.017 0.000 2.514 477 H HA 0.324 4.880 4.556 0.000 0.000 0.226 477 H C -1.189 174.169 175.328 0.050 0.000 1.421 477 H CA -0.633 55.431 56.048 0.027 0.000 1.394 477 H CB 0.262 30.051 29.762 0.045 0.000 1.701 477 H HN 0.132 nan 8.280 nan 0.000 0.515 478 D N 1.084 121.523 120.400 0.065 0.000 2.382 478 D HA 0.464 5.104 4.640 0.000 0.000 0.245 478 D C 0.372 176.607 176.300 -0.108 0.000 1.120 478 D CA 0.877 54.867 54.000 -0.018 0.000 0.890 478 D CB 1.231 41.999 40.800 -0.052 0.000 1.201 478 D HN 0.711 nan 8.370 nan 0.000 0.433 479 G N 2.097 110.660 108.800 -0.395 0.000 2.547 479 G HA2 0.310 4.270 3.960 0.000 0.000 0.291 479 G HA3 0.310 4.270 3.960 0.000 0.000 0.291 479 G C -2.366 172.044 174.900 -0.818 0.000 1.471 479 G CA -0.898 43.712 45.100 -0.816 0.000 0.798 479 G HN 0.227 nan 8.290 nan 0.000 0.504 480 P HA -0.075 nan 4.420 nan 0.000 0.219 480 P C 1.270 178.420 177.300 -0.250 0.000 1.146 480 P CA 1.231 64.149 63.100 -0.302 0.000 0.808 480 P CB -0.125 31.484 31.700 -0.151 0.000 0.779 481 Y N -1.838 118.451 120.300 -0.018 0.000 2.574 481 Y HA 0.070 4.620 4.550 0.000 0.000 0.294 481 Y C 1.522 177.392 175.900 -0.050 0.000 1.142 481 Y CA 0.158 58.241 58.100 -0.029 0.000 1.314 481 Y CB -2.046 36.396 38.460 -0.030 0.000 0.991 481 Y HN -0.075 nan 8.280 nan 0.000 0.555 482 N N 0.313 118.998 118.700 -0.026 0.000 2.422 482 N HA -0.046 4.695 4.740 0.000 0.000 0.181 482 N C -0.518 174.935 175.510 -0.095 0.000 1.080 482 N CA 0.286 53.325 53.050 -0.019 0.000 0.893 482 N CB -0.203 38.240 38.487 -0.073 0.000 0.973 482 N HN 0.373 nan 8.380 nan 0.000 0.456 483 N N 1.213 119.841 118.700 -0.120 0.000 2.524 483 N HA 0.290 5.030 4.740 0.000 0.000 0.283 483 N C 0.292 175.724 175.510 -0.131 0.000 1.142 483 N CA -0.250 52.690 53.050 -0.183 0.000 0.984 483 N CB 1.667 40.050 38.487 -0.173 0.000 1.155 483 N HN 0.179 nan 8.380 nan 0.000 0.467 484 I N -2.741 117.714 120.570 -0.192 0.000 3.002 484 I HA 0.590 4.761 4.170 0.000 0.000 0.310 484 I C -0.236 175.903 176.117 0.036 0.000 1.087 484 I CA -1.255 60.010 61.300 -0.059 0.000 1.017 484 I CB 1.940 39.908 38.000 -0.052 0.000 1.226 484 I HN 0.064 nan 8.210 nan 0.000 0.443 485 K N 3.099 123.582 120.400 0.140 0.000 2.312 485 K HA 0.203 4.523 4.320 0.000 0.000 0.287 485 K C -0.474 176.309 176.600 0.304 0.000 1.062 485 K CA 0.116 56.559 56.287 0.260 0.000 0.934 485 K CB 0.346 33.023 32.500 0.296 0.000 1.027 485 K HN 0.694 nan 8.250 nan 0.000 0.478 486 N N 3.714 122.658 118.700 0.406 0.000 2.518 486 N HA 0.170 4.910 4.740 0.000 0.000 0.266 486 N C -1.118 174.570 175.510 0.296 0.000 1.196 486 N CA -0.113 53.134 53.050 0.328 0.000 0.947 486 N CB 0.367 39.007 38.487 0.254 0.000 1.098 486 N HN 0.341 nan 8.380 nan 0.000 0.450 487 W N 0.590 121.700 121.300 -0.316 0.000 2.671 487 W HA 0.267 4.927 4.660 0.000 0.000 0.360 487 W C -0.162 176.015 176.519 -0.569 0.000 1.128 487 W CA -0.869 56.157 57.345 -0.532 0.000 1.184 487 W CB -0.006 28.982 29.460 -0.787 0.000 1.415 487 W HN 0.438 nan 8.180 nan 0.000 0.604 488 D N 0.459 120.802 120.400 -0.095 0.000 2.494 488 D HA 0.096 4.736 4.640 0.000 0.000 0.217 488 D C 0.527 176.810 176.300 -0.029 0.000 1.153 488 D CA -0.139 53.843 54.000 -0.030 0.000 0.954 488 D CB -0.146 40.657 40.800 0.005 0.000 1.034 488 D HN 0.168 nan 8.370 nan 0.000 0.518 489 Y N 2.267 122.651 120.300 0.140 0.000 2.224 489 Y HA -0.095 4.456 4.550 0.000 0.000 0.289 489 Y C 2.493 178.402 175.900 0.015 0.000 1.146 489 Y CA 1.141 59.287 58.100 0.078 0.000 1.182 489 Y CB -0.474 37.907 38.460 -0.133 0.000 0.983 489 Y HN 0.499 nan 8.280 nan 0.000 0.524 490 A N 0.334 123.249 122.820 0.159 0.000 1.908 490 A HA -0.140 4.180 4.320 0.000 0.000 0.218 490 A C 2.566 180.182 177.584 0.055 0.000 1.181 490 A CA 1.805 53.898 52.037 0.094 0.000 0.627 490 A CB -1.503 17.564 19.000 0.112 0.000 0.818 490 A HN 0.471 nan 8.150 nan 0.000 0.445 491 G N -0.699 108.124 108.800 0.037 0.000 2.509 491 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 491 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 491 G C 1.348 176.205 174.900 -0.072 0.000 1.124 491 G CA 0.993 46.085 45.100 -0.014 0.000 0.776 491 G HN 0.452 nan 8.290 nan 0.000 0.547 492 L N 0.183 121.360 121.223 -0.077 0.000 2.201 492 L HA 0.087 4.427 4.340 0.000 0.000 0.212 492 L C 2.579 179.253 176.870 -0.327 0.000 1.105 492 L CA 1.201 55.893 54.840 -0.247 0.000 0.775 492 L CB -0.267 41.738 42.059 -0.091 0.000 0.913 492 L HN 0.073 nan 8.230 nan 0.000 0.440 493 M N -0.820 118.738 119.600 -0.069 0.000 2.080 493 M HA -0.169 4.312 4.480 0.000 0.000 0.260 493 M C 2.132 178.446 176.300 0.023 0.000 1.068 493 M CA 1.495 56.819 55.300 0.041 0.000 1.109 493 M CB -1.141 31.506 32.600 0.078 0.000 1.342 493 M HN 0.236 nan 8.290 nan 0.000 0.405 494 E N -0.149 120.042 120.200 -0.016 0.000 2.150 494 E HA -0.091 4.260 4.350 0.000 0.000 0.193 494 E C 2.311 178.900 176.600 -0.018 0.000 0.985 494 E CA 0.855 57.254 56.400 -0.002 0.000 0.814 494 E CB -0.480 29.214 29.700 -0.010 0.000 0.752 494 E HN 0.305 nan 8.360 nan 0.000 0.466 495 V N 0.978 120.827 119.914 -0.108 0.000 2.287 495 V HA -0.243 3.877 4.120 0.000 0.000 0.248 495 V C 2.094 178.201 176.094 0.022 0.000 1.053 495 V CA 1.624 63.850 62.300 -0.124 0.000 1.027 495 V CB -0.571 31.074 31.823 -0.297 0.000 0.646 495 V HN 0.125 nan 8.190 nan 0.000 0.447 496 F N 0.643 120.619 119.950 0.043 0.000 2.325 496 F HA -0.033 4.494 4.527 0.000 0.000 0.299 496 F C 2.274 178.099 175.800 0.042 0.000 1.090 496 F CA 0.592 58.619 58.000 0.044 0.000 1.392 496 F CB -1.210 37.825 39.000 0.058 0.000 1.053 496 F HN 0.223 nan 8.300 nan 0.000 0.521 497 N N 0.349 119.175 118.700 0.210 0.000 2.120 497 N HA -0.086 4.654 4.740 0.000 0.000 0.188 497 N C 1.824 177.398 175.510 0.107 0.000 1.024 497 N CA 1.414 54.544 53.050 0.134 0.000 0.852 497 N CB -0.776 37.766 38.487 0.091 0.000 1.003 497 N HN 0.279 nan 8.380 nan 0.000 0.424 498 G N 1.172 110.028 108.800 0.093 0.000 2.305 498 G HA2 -0.295 3.665 3.960 0.000 0.000 0.287 498 G HA3 -0.295 3.665 3.960 0.000 0.000 0.287 498 G C -0.276 174.651 174.900 0.044 0.000 1.036 498 G CA -0.013 45.130 45.100 0.071 0.000 0.887 498 G HN 0.281 nan 8.290 nan 0.000 0.505 499 N N 0.449 119.170 118.700 0.035 0.000 2.458 499 N HA 0.406 5.147 4.740 0.000 0.000 0.258 499 N C 1.350 176.860 175.510 -0.000 0.000 1.219 499 N CA 1.430 54.493 53.050 0.021 0.000 0.902 499 N CB 0.912 39.412 38.487 0.022 0.000 1.076 499 N HN 1.390 nan 8.380 nan 0.000 0.455 500 G N 0.174 108.969 108.800 -0.009 0.000 2.137 500 G HA2 -0.161 3.799 3.960 0.000 0.000 0.237 500 G HA3 -0.161 3.799 3.960 0.000 0.000 0.237 500 G C 0.457 175.316 174.900 -0.069 0.000 1.002 500 G CA 0.246 45.326 45.100 -0.033 0.000 0.702 500 G HN 0.891 nan 8.290 nan 0.000 0.515 501 G N -1.773 106.989 108.800 -0.063 0.000 3.217 501 G HA2 0.592 4.552 3.960 0.000 0.000 0.213 501 G HA3 0.592 4.552 3.960 0.000 0.000 0.213 501 G C 0.628 175.456 174.900 -0.120 0.000 1.294 501 G CA 0.005 45.023 45.100 -0.137 0.000 0.987 501 G HN 0.075 nan 8.290 nan 0.000 0.584 502 Y N 0.749 121.059 120.300 0.016 0.000 2.165 502 Y HA -0.020 4.530 4.550 0.000 0.000 0.286 502 Y C 1.731 177.641 175.900 0.017 0.000 1.155 502 Y CA 1.789 59.898 58.100 0.014 0.000 1.164 502 Y CB -0.121 38.346 38.460 0.012 0.000 0.978 502 Y HN 0.620 nan 8.280 nan 0.000 0.513 503 D N -1.895 118.608 120.400 0.172 0.000 2.720 503 D HA 0.534 5.174 4.640 0.000 0.000 0.232 503 D C -0.376 175.969 176.300 0.076 0.000 1.173 503 D CA -0.282 53.783 54.000 0.108 0.000 1.082 503 D CB 0.648 41.508 40.800 0.100 0.000 1.235 503 D HN 0.010 nan 8.370 nan 0.000 0.636 504 S N -2.621 113.121 115.700 0.070 0.000 2.688 504 S HA 0.837 5.307 4.470 0.000 0.000 0.275 504 S C -0.522 174.119 174.600 0.068 0.000 1.175 504 S CA -0.498 57.739 58.200 0.061 0.000 0.818 504 S CB 1.471 64.700 63.200 0.048 0.000 1.157 504 S HN 1.208 nan 8.310 nan 0.000 0.482 505 G N -1.115 107.725 108.800 0.066 0.000 2.703 505 G HA2 0.707 4.667 3.960 0.000 0.000 0.294 505 G HA3 0.707 4.667 3.960 0.000 0.000 0.294 505 G C -0.550 174.391 174.900 0.067 0.000 1.451 505 G CA -0.229 44.916 45.100 0.075 0.000 0.869 505 G HN 1.504 nan 8.290 nan 0.000 0.516 506 A N 0.321 123.182 122.820 0.068 0.000 2.676 506 A HA 0.713 5.033 4.320 0.000 0.000 0.297 506 A C 0.999 178.622 177.584 0.064 0.000 1.132 506 A CA 0.453 52.525 52.037 0.059 0.000 0.972 506 A CB -0.149 18.882 19.000 0.051 0.000 1.197 506 A HN 1.468 nan 8.150 nan 0.000 0.524 507 G N 0.042 108.891 108.800 0.082 0.000 2.539 507 G HA2 0.494 4.454 3.960 0.000 0.000 0.258 507 G HA3 0.494 4.454 3.960 0.000 0.000 0.258 507 G C -0.332 174.609 174.900 0.069 0.000 1.202 507 G CA -0.348 44.804 45.100 0.088 0.000 0.851 507 G HN 0.341 nan 8.290 nan 0.000 0.556 508 K N -0.109 120.325 120.400 0.057 0.000 2.427 508 K HA 0.549 4.869 4.320 0.000 0.000 0.252 508 K C -0.330 176.291 176.600 0.035 0.000 0.931 508 K CA -0.693 55.618 56.287 0.040 0.000 0.793 508 K CB 2.531 35.047 32.500 0.026 0.000 1.211 508 K HN 0.593 nan 8.250 nan 0.000 0.426 509 G N 3.145 111.966 108.800 0.035 0.000 2.478 509 G HA2 0.632 4.593 3.960 0.000 0.000 0.317 509 G HA3 0.632 4.593 3.960 0.000 0.000 0.317 509 G C -0.877 174.043 174.900 0.034 0.000 1.259 509 G CA -0.507 44.612 45.100 0.033 0.000 0.933 509 G HN 0.362 nan 8.290 nan 0.000 0.478 510 L N 1.253 122.494 121.223 0.029 0.000 2.354 510 L HA 0.614 4.954 4.340 0.000 0.000 0.264 510 L C -0.111 176.811 176.870 0.086 0.000 1.008 510 L CA -1.061 53.807 54.840 0.046 0.000 0.819 510 L CB 2.707 44.781 42.059 0.025 0.000 1.339 510 L HN 0.335 nan 8.230 nan 0.000 0.420 511 K N 1.241 121.716 120.400 0.125 0.000 2.203 511 K HA 0.857 5.177 4.320 0.000 0.000 0.251 511 K C -1.005 175.708 176.600 0.188 0.000 0.944 511 K CA -0.668 55.758 56.287 0.233 0.000 0.829 511 K CB 2.372 35.027 32.500 0.257 0.000 1.125 511 K HN 0.666 nan 8.250 nan 0.000 0.430 512 A N 2.340 125.323 122.820 0.271 0.000 2.414 512 A HA 0.324 4.644 4.320 0.000 0.000 0.286 512 A C -0.352 177.381 177.584 0.248 0.000 1.073 512 A CA -0.721 51.433 52.037 0.194 0.000 0.727 512 A CB 0.742 19.839 19.000 0.161 0.000 1.215 512 A HN 0.822 nan 8.150 nan 0.000 0.430 513 K N 0.803 121.278 120.400 0.125 0.000 2.402 513 K HA 0.171 4.491 4.320 0.000 0.000 0.204 513 K C 0.291 176.929 176.600 0.062 0.000 1.056 513 K CA 0.830 57.171 56.287 0.090 0.000 1.069 513 K CB 1.036 33.497 32.500 -0.064 0.000 0.888 513 K HN 0.831 nan 8.250 nan 0.000 0.546 514 T N -4.244 110.345 114.554 0.059 0.000 2.883 514 T HA 0.363 4.713 4.350 0.000 0.000 0.296 514 T C 1.153 175.885 174.700 0.052 0.000 1.117 514 T CA -0.502 61.624 62.100 0.044 0.000 1.006 514 T CB 1.758 70.641 68.868 0.024 0.000 1.191 514 T HN -0.011 nan 8.240 nan 0.000 0.508 515 G N 0.208 109.033 108.800 0.041 0.000 2.442 515 G HA2 0.039 3.999 3.960 0.000 0.000 0.219 515 G HA3 0.039 3.999 3.960 0.000 0.000 0.219 515 G C 1.453 176.379 174.900 0.043 0.000 1.141 515 G CA 0.882 46.006 45.100 0.041 0.000 0.763 515 G HN 1.143 nan 8.290 nan 0.000 0.554 516 G N 0.501 109.323 108.800 0.035 0.000 2.402 516 G HA2 -0.109 3.852 3.960 0.000 0.000 0.216 516 G HA3 -0.109 3.852 3.960 0.000 0.000 0.216 516 G C 1.617 176.541 174.900 0.040 0.000 1.162 516 G CA 1.019 46.139 45.100 0.033 0.000 0.777 516 G HN 0.524 nan 8.290 nan 0.000 0.539 517 E N -0.365 119.861 120.200 0.044 0.000 2.106 517 E HA -0.071 4.280 4.350 0.000 0.000 0.192 517 E C 2.358 179.001 176.600 0.070 0.000 0.984 517 E CA 0.536 56.967 56.400 0.051 0.000 0.806 517 E CB -0.132 29.598 29.700 0.050 0.000 0.750 517 E HN 0.331 nan 8.360 nan 0.000 0.458 518 L N 1.034 122.308 121.223 0.085 0.000 2.046 518 L HA -0.109 4.231 4.340 0.000 0.000 0.208 518 L C 2.209 179.145 176.870 0.109 0.000 1.077 518 L CA 1.964 56.873 54.840 0.114 0.000 0.747 518 L CB -0.664 41.469 42.059 0.123 0.000 0.896 518 L HN 0.031 nan 8.230 nan 0.000 0.432 519 A N -0.825 122.044 122.820 0.081 0.000 1.908 519 A HA -0.186 4.134 4.320 0.000 0.000 0.218 519 A C 2.130 179.752 177.584 0.064 0.000 1.181 519 A CA 1.738 53.818 52.037 0.071 0.000 0.627 519 A CB -0.555 18.476 19.000 0.052 0.000 0.818 519 A HN 0.532 nan 8.150 nan 0.000 0.445 520 E N -0.023 120.210 120.200 0.055 0.000 2.072 520 E HA -0.100 4.250 4.350 0.000 0.000 0.191 520 E C 2.371 178.998 176.600 0.046 0.000 0.985 520 E CA 1.262 57.689 56.400 0.045 0.000 0.801 520 E CB -0.791 28.931 29.700 0.037 0.000 0.750 520 E HN 0.568 nan 8.360 nan 0.000 0.452 521 A N 1.321 124.173 122.820 0.054 0.000 1.908 521 A HA -0.157 4.164 4.320 0.000 0.000 0.218 521 A C 2.366 179.972 177.584 0.036 0.000 1.181 521 A CA 1.211 53.273 52.037 0.042 0.000 0.627 521 A CB -0.721 18.308 19.000 0.048 0.000 0.818 521 A HN 0.189 nan 8.150 nan 0.000 0.445 522 I N -0.632 119.984 120.570 0.076 0.000 2.286 522 I HA -0.279 3.891 4.170 0.000 0.000 0.248 522 I C 2.481 178.636 176.117 0.064 0.000 1.115 522 I CA 1.523 62.881 61.300 0.096 0.000 1.392 522 I CB -0.242 37.860 38.000 0.170 0.000 1.065 522 I HN 0.323 nan 8.210 nan 0.000 0.418 523 K N 0.242 120.674 120.400 0.055 0.000 2.057 523 K HA -0.109 4.212 4.320 0.000 0.000 0.206 523 K C 2.081 178.700 176.600 0.031 0.000 1.050 523 K CA 1.140 57.453 56.287 0.042 0.000 0.935 523 K CB -0.149 32.374 32.500 0.038 0.000 0.715 523 K HN 0.154 nan 8.250 nan 0.000 0.439 524 V N 1.459 121.388 119.914 0.026 0.000 2.407 524 V HA -0.262 3.858 4.120 0.000 0.000 0.248 524 V C 2.347 178.449 176.094 0.012 0.000 1.055 524 V CA 2.050 64.362 62.300 0.019 0.000 1.049 524 V CB -0.646 31.187 31.823 0.016 0.000 0.662 524 V HN 0.348 nan 8.190 nan 0.000 0.455 525 A N -0.303 122.518 122.820 0.002 0.000 1.898 525 A HA -0.111 4.209 4.320 0.000 0.000 0.216 525 A C 2.191 179.779 177.584 0.006 0.000 1.181 525 A CA 1.561 53.589 52.037 -0.015 0.000 0.620 525 A CB -0.491 18.470 19.000 -0.066 0.000 0.819 525 A HN 0.499 nan 8.150 nan 0.000 0.442 526 L N -0.884 120.352 121.223 0.023 0.000 2.131 526 L HA -0.163 4.177 4.340 0.000 0.000 0.210 526 L C 2.886 179.773 176.870 0.028 0.000 1.092 526 L CA 0.971 55.830 54.840 0.033 0.000 0.759 526 L CB -0.370 41.714 42.059 0.042 0.000 0.903 526 L HN 0.443 nan 8.230 nan 0.000 0.435 527 A N -0.870 121.965 122.820 0.025 0.000 2.123 527 A HA -0.075 4.245 4.320 0.000 0.000 0.214 527 A C 1.097 178.695 177.584 0.023 0.000 1.152 527 A CA 0.266 52.317 52.037 0.023 0.000 0.728 527 A CB -0.420 18.593 19.000 0.022 0.000 0.814 527 A HN 0.342 nan 8.150 nan 0.000 0.464 528 N N 1.242 119.955 118.700 0.022 0.000 2.448 528 N HA 0.089 4.830 4.740 0.000 0.000 0.250 528 N C 0.890 176.417 175.510 0.029 0.000 1.136 528 N CA 0.872 53.937 53.050 0.024 0.000 0.953 528 N CB 0.603 39.103 38.487 0.022 0.000 1.251 528 N HN 0.298 nan 8.380 nan 0.000 0.502 529 T N -1.370 113.202 114.554 0.030 0.000 3.069 529 T HA 0.169 4.519 4.350 0.000 0.000 0.252 529 T C 0.362 175.084 174.700 0.037 0.000 1.053 529 T CA 0.065 62.185 62.100 0.032 0.000 0.964 529 T CB 0.239 69.124 68.868 0.028 0.000 1.005 529 T HN 0.188 nan 8.240 nan 0.000 0.532 530 D N 1.043 121.466 120.400 0.039 0.000 2.369 530 D HA 0.373 5.013 4.640 0.000 0.000 0.211 530 D C 0.951 177.283 176.300 0.054 0.000 1.077 530 D CA 0.328 54.354 54.000 0.044 0.000 0.842 530 D CB 1.052 41.876 40.800 0.040 0.000 0.947 530 D HN 0.640 nan 8.370 nan 0.000 0.509 531 G N 0.796 109.630 108.800 0.056 0.000 2.451 531 G HA2 0.336 4.296 3.960 0.000 0.000 0.292 531 G HA3 0.336 4.296 3.960 0.000 0.000 0.292 531 G C -3.126 171.814 174.900 0.067 0.000 1.427 531 G CA -0.931 44.210 45.100 0.069 0.000 0.792 531 G HN -0.301 nan 8.290 nan 0.000 0.498 532 P HA 0.359 nan 4.420 nan 0.000 0.274 532 P C -0.575 176.757 177.300 0.053 0.000 1.231 532 P CA 0.169 63.314 63.100 0.075 0.000 0.790 532 P CB 1.249 33.014 31.700 0.109 0.000 0.951 533 T N 2.537 117.099 114.554 0.012 0.000 2.847 533 T HA 0.389 4.739 4.350 0.000 0.000 0.291 533 T C -0.240 174.416 174.700 -0.073 0.000 0.998 533 T CA -0.416 61.671 62.100 -0.023 0.000 0.967 533 T CB 0.527 69.365 68.868 -0.050 0.000 0.954 533 T HN 0.290 nan 8.240 nan 0.000 0.441 534 L N 5.213 126.410 121.223 -0.044 0.000 2.264 534 L HA 0.615 4.955 4.340 0.000 0.000 0.289 534 L C -0.914 175.886 176.870 -0.117 0.000 1.044 534 L CA -0.751 54.035 54.840 -0.090 0.000 0.807 534 L CB 0.333 42.373 42.059 -0.032 0.000 1.192 534 L HN 0.642 nan 8.230 nan 0.000 0.425 535 I N 5.134 125.583 120.570 -0.201 0.000 2.330 535 I HA 0.226 4.396 4.170 0.000 0.000 0.286 535 I C 0.058 176.120 176.117 -0.092 0.000 1.025 535 I CA -0.323 60.896 61.300 -0.135 0.000 1.197 535 I CB 1.367 39.245 38.000 -0.203 0.000 1.358 535 I HN 0.617 nan 8.210 nan 0.000 0.467 536 E N 6.314 126.486 120.200 -0.047 0.000 2.070 536 E HA 0.204 4.554 4.350 0.000 0.000 0.282 536 E C -1.104 175.442 176.600 -0.089 0.000 1.104 536 E CA -0.547 55.776 56.400 -0.129 0.000 0.876 536 E CB 0.577 30.229 29.700 -0.080 0.000 1.055 536 E HN 0.620 nan 8.360 nan 0.000 0.401 537 C N 6.168 125.390 119.300 -0.130 0.000 2.265 537 C HA 0.342 4.802 4.460 0.000 0.000 0.332 537 C C -0.357 174.572 174.990 -0.102 0.000 1.248 537 C CA -0.844 58.176 59.018 0.003 0.000 1.727 537 C CB -1.144 26.635 27.740 0.065 0.000 2.348 537 C HN 0.591 nan 8.230 nan 0.000 0.519 538 F N 4.991 124.962 119.950 0.035 0.000 2.404 538 F HA 0.572 5.099 4.527 0.000 0.000 0.358 538 F C 0.689 176.502 175.800 0.022 0.000 1.120 538 F CA -0.479 57.540 58.000 0.032 0.000 1.144 538 F CB 0.352 39.369 39.000 0.029 0.000 1.133 538 F HN 0.492 nan 8.300 nan 0.000 0.495 539 I N -0.157 120.495 120.570 0.137 0.000 2.785 539 I HA 0.908 5.078 4.170 0.000 0.000 0.302 539 I C 0.337 176.489 176.117 0.058 0.000 1.069 539 I CA -1.173 60.177 61.300 0.083 0.000 1.045 539 I CB 1.733 39.757 38.000 0.040 0.000 1.236 539 I HN 0.549 nan 8.210 nan 0.000 0.429 540 G N 2.976 111.786 108.800 0.016 0.000 2.716 540 G HA2 0.316 4.277 3.960 0.000 0.000 0.251 540 G HA3 0.316 4.277 3.960 0.000 0.000 0.251 540 G C -0.243 174.587 174.900 -0.117 0.000 1.224 540 G CA -0.754 44.331 45.100 -0.025 0.000 0.891 540 G HN 0.750 nan 8.290 nan 0.000 0.561 541 R N -0.368 120.016 120.500 -0.192 0.000 2.459 541 R HA 0.332 4.672 4.340 0.000 0.000 0.281 541 R C 0.106 175.930 176.300 -0.794 0.000 1.050 541 R CA -0.179 55.605 56.100 -0.527 0.000 1.055 541 R CB 0.761 30.896 30.300 -0.274 0.000 1.045 541 R HN 0.786 nan 8.270 nan 0.000 0.495 542 E N -0.244 118.929 120.200 -1.711 0.000 3.181 542 E HA -0.206 4.144 4.350 0.000 0.000 0.293 542 E C -0.959 175.442 176.600 -0.332 0.000 0.936 542 E CA 0.797 56.720 56.400 -0.795 0.000 0.975 542 E CB -0.736 28.767 29.700 -0.329 0.000 1.496 542 E HN 0.520 nan 8.360 nan 0.000 0.429 543 D N 0.936 121.151 120.400 -0.308 0.000 2.458 543 D HA 0.353 4.994 4.640 0.000 0.000 0.258 543 D C -0.457 175.832 176.300 -0.019 0.000 1.134 543 D CA -0.305 53.629 54.000 -0.110 0.000 0.915 543 D CB 0.163 40.910 40.800 -0.089 0.000 1.028 543 D HN 0.288 nan 8.370 nan 0.000 0.508 544 C N 0.731 120.043 119.300 0.020 0.000 3.318 544 C HA 0.886 5.346 4.460 0.000 0.000 0.329 544 C C 0.624 175.618 174.990 0.006 0.000 1.449 544 C CA -0.669 58.378 59.018 0.048 0.000 1.397 544 C CB 0.758 28.561 27.740 0.106 0.000 1.810 544 C HN 0.516 nan 8.230 nan 0.000 0.449 545 T N -1.168 113.380 114.554 -0.010 0.000 2.856 545 T HA 0.250 4.601 4.350 0.000 0.000 0.306 545 T C 0.647 175.288 174.700 -0.098 0.000 1.062 545 T CA 0.340 62.417 62.100 -0.039 0.000 1.083 545 T CB 0.392 69.253 68.868 -0.013 0.000 0.984 545 T HN 0.818 nan 8.240 nan 0.000 0.542 546 E N 0.908 121.060 120.200 -0.080 0.000 2.106 546 E HA -0.126 4.224 4.350 0.000 0.000 0.192 546 E C 2.083 178.589 176.600 -0.156 0.000 0.984 546 E CA 1.152 57.498 56.400 -0.091 0.000 0.806 546 E CB -0.049 29.618 29.700 -0.055 0.000 0.750 546 E HN 0.780 nan 8.360 nan 0.000 0.458 547 E N 0.936 121.018 120.200 -0.197 0.000 2.058 547 E HA -0.203 4.147 4.350 0.000 0.000 0.194 547 E C 1.952 178.158 176.600 -0.657 0.000 0.997 547 E CA 0.687 56.907 56.400 -0.300 0.000 0.801 547 E CB -0.184 29.442 29.700 -0.123 0.000 0.746 547 E HN 0.098 nan 8.360 nan 0.000 0.450 548 L N 0.309 120.919 121.223 -1.022 0.000 2.042 548 L HA -0.182 4.158 4.340 0.000 0.000 0.210 548 L C 2.019 178.670 176.870 -0.364 0.000 1.076 548 L CA 1.529 55.709 54.840 -1.099 0.000 0.749 548 L CB -0.408 41.228 42.059 -0.706 0.000 0.893 548 L HN 0.029 nan 8.230 nan 0.000 0.432 549 V N -0.292 119.478 119.914 -0.241 0.000 2.307 549 V HA -0.274 3.847 4.120 0.000 0.000 0.245 549 V C 2.602 178.632 176.094 -0.107 0.000 1.045 549 V CA 2.124 64.351 62.300 -0.122 0.000 1.024 549 V CB -0.694 31.080 31.823 -0.081 0.000 0.651 549 V HN 0.450 nan 8.190 nan 0.000 0.449 550 K N -1.128 119.204 120.400 -0.114 0.000 2.002 550 K HA -0.260 4.060 4.320 0.000 0.000 0.209 550 K C 1.999 178.550 176.600 -0.082 0.000 1.048 550 K CA 2.225 58.460 56.287 -0.087 0.000 0.930 550 K CB -0.374 32.080 32.500 -0.075 0.000 0.714 550 K HN 0.616 nan 8.250 nan 0.000 0.438 551 W N 1.366 122.482 121.300 -0.308 0.000 2.358 551 W HA -0.117 4.543 4.660 0.000 0.000 0.303 551 W C 1.966 178.347 176.519 -0.230 0.000 1.208 551 W CA 1.916 59.071 57.345 -0.315 0.000 1.274 551 W CB -0.638 28.562 29.460 -0.435 0.000 1.138 551 W HN 0.098 nan 8.180 nan 0.000 0.515 552 G N 0.633 109.368 108.800 -0.110 0.000 2.442 552 G HA2 -0.299 3.662 3.960 0.000 0.000 0.219 552 G HA3 -0.299 3.662 3.960 0.000 0.000 0.219 552 G C 1.491 176.195 174.900 -0.327 0.000 1.141 552 G CA 1.222 46.148 45.100 -0.289 0.000 0.763 552 G HN 0.319 nan 8.290 nan 0.000 0.554 553 K N -0.189 120.082 120.400 -0.216 0.000 2.097 553 K HA 0.017 4.337 4.320 0.000 0.000 0.205 553 K C 2.760 179.244 176.600 -0.194 0.000 1.050 553 K CA 0.538 56.728 56.287 -0.163 0.000 0.938 553 K CB -0.078 32.359 32.500 -0.106 0.000 0.718 553 K HN 0.028 nan 8.250 nan 0.000 0.442 554 R N 0.636 120.983 120.500 -0.255 0.000 2.081 554 R HA -0.071 4.269 4.340 0.000 0.000 0.235 554 R C 2.303 178.425 176.300 -0.296 0.000 1.131 554 R CA 0.998 56.955 56.100 -0.240 0.000 0.960 554 R CB -0.868 29.286 30.300 -0.244 0.000 0.856 554 R HN 0.069 nan 8.270 nan 0.000 0.436 555 V N 1.250 120.851 119.914 -0.520 0.000 2.427 555 V HA -0.169 3.951 4.120 0.000 0.000 0.248 555 V C 2.541 178.483 176.094 -0.253 0.000 1.051 555 V CA 1.674 63.680 62.300 -0.490 0.000 1.048 555 V CB -0.822 30.446 31.823 -0.926 0.000 0.666 555 V HN 0.301 nan 8.190 nan 0.000 0.456 556 A N 0.214 122.893 122.820 -0.234 0.000 1.902 556 A HA -0.141 4.179 4.320 0.000 0.000 0.217 556 A C 2.453 180.007 177.584 -0.051 0.000 1.181 556 A CA 2.126 54.101 52.037 -0.104 0.000 0.623 556 A CB -0.839 18.117 19.000 -0.073 0.000 0.818 556 A HN 0.561 nan 8.150 nan 0.000 0.443 557 A N -0.132 122.651 122.820 -0.063 0.000 1.908 557 A HA 0.099 4.419 4.320 0.000 0.000 0.218 557 A C 2.518 180.108 177.584 0.011 0.000 1.181 557 A CA 2.338 54.361 52.037 -0.023 0.000 0.627 557 A CB -1.053 17.929 19.000 -0.031 0.000 0.818 557 A HN 1.086 nan 8.150 nan 0.000 0.445 558 A N 0.137 122.964 122.820 0.013 0.000 1.877 558 A HA -0.213 4.107 4.320 0.000 0.000 0.216 558 A C 1.898 179.544 177.584 0.104 0.000 1.186 558 A CA 1.679 53.776 52.037 0.098 0.000 0.620 558 A CB -0.886 18.184 19.000 0.117 0.000 0.822 558 A HN 0.721 nan 8.150 nan 0.000 0.443 559 N N 0.057 118.791 118.700 0.057 0.000 2.289 559 N HA -0.122 4.619 4.740 0.000 0.000 0.184 559 N C 1.519 177.056 175.510 0.045 0.000 1.016 559 N CA 1.284 54.369 53.050 0.058 0.000 0.872 559 N CB -0.071 38.432 38.487 0.027 0.000 0.973 559 N HN 0.620 nan 8.380 nan 0.000 0.433 560 S N 0.744 116.466 115.700 0.037 0.000 2.540 560 S HA 0.060 4.530 4.470 0.000 0.000 0.218 560 S C 0.504 175.124 174.600 0.034 0.000 0.977 560 S CA -0.695 57.526 58.200 0.035 0.000 0.918 560 S CB -0.059 63.167 63.200 0.042 0.000 0.806 560 S HN 0.235 nan 8.310 nan 0.000 0.496 561 R N 2.476 123.000 120.500 0.041 0.000 2.585 561 R HA 0.142 4.482 4.340 0.000 0.000 0.275 561 R C 0.033 176.348 176.300 0.025 0.000 1.018 561 R CA -0.384 55.737 56.100 0.035 0.000 1.072 561 R CB 0.091 30.418 30.300 0.046 0.000 0.953 561 R HN 0.436 nan 8.270 nan 0.000 0.419 562 K N 2.871 123.281 120.400 0.017 0.000 2.230 562 K HA 0.262 4.582 4.320 0.000 0.000 0.253 562 K C -2.113 174.491 176.600 0.007 0.000 1.008 562 K CA -1.376 54.917 56.287 0.011 0.000 0.910 562 K CB -0.123 32.382 32.500 0.008 0.000 0.994 562 K HN 0.384 nan 8.250 nan 0.000 0.495 563 P HA 0.021 nan 4.420 nan 0.000 0.268 563 P C -0.978 176.319 177.300 -0.004 0.000 1.205 563 P CA -0.467 62.633 63.100 -0.001 0.000 0.771 563 P CB 0.687 32.387 31.700 -0.001 0.000 0.858 564 V N 3.616 123.524 119.914 -0.009 0.000 2.509 564 V HA 0.170 4.290 4.120 0.000 0.000 0.284 564 V C 0.573 176.660 176.094 -0.012 0.000 1.047 564 V CA -0.638 61.655 62.300 -0.012 0.000 0.952 564 V CB 0.977 32.789 31.823 -0.019 0.000 0.988 564 V HN 0.497 nan 8.190 nan 0.000 0.469 565 N N 4.235 122.928 118.700 -0.011 0.000 2.442 565 N HA 0.184 4.924 4.740 0.000 0.000 0.265 565 N C 0.097 175.601 175.510 -0.011 0.000 1.138 565 N CA -0.131 52.913 53.050 -0.010 0.000 0.956 565 N CB 0.736 39.219 38.487 -0.008 0.000 1.067 565 N HN 0.528 nan 8.380 nan 0.000 0.474 566 K N 0.000 120.393 120.400 -0.011 0.000 2.780 566 K HA 0.000 4.320 4.320 0.000 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