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 2wvg_1_E DATA FIRST_RESID 2 DATA SEQUENCE SYTVGTYLAE RLVQIGLKHH FAVAGDYNLV LLDNLLLNKN MEQVYCCNEL DATA SEQUENCE NCGFSAEGYA RAKGAAAAVV TYSVGALSAF DAIGGAYAEN LPVILISGAP DATA SEQUENCE NNNDHAAGHV LHHALGKTDY HYQLEMAKNI TAAAEAIYTP EEAPAKIDHV DATA SEQUENCE IKTALREKKP VYLEIACNIA SMPCAAPGPA SALFNDEASD EASLNAAVEE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FADALGGAVA TMAAAKSFFP DATA SEQUENCE EENPHYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGA LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IEVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAGKGLK AKTGGELAEA IKVALANTDG PTLIECFIGR EDCTEELVKW DATA SEQUENCE GKRVAAANSR KPVNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.499 174.600 -0.168 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 2 S CB 0.000 63.246 63.200 0.076 0.000 0.593 3 Y N 1.553 121.881 120.300 0.047 0.000 2.487 3 Y HA 0.732 5.299 4.550 0.028 0.000 0.337 3 Y C 0.954 176.893 175.900 0.064 0.000 1.076 3 Y CA 0.242 58.383 58.100 0.068 0.000 1.115 3 Y CB 2.102 40.638 38.460 0.127 0.000 1.235 3 Y HN 0.982 nan 8.280 nan 0.000 0.468 4 T N -2.838 111.844 114.554 0.212 0.000 2.938 4 T HA 0.370 4.737 4.350 0.027 0.000 0.285 4 T C 0.808 175.603 174.700 0.158 0.000 1.028 4 T CA -0.740 61.441 62.100 0.136 0.000 1.005 4 T CB 0.997 69.910 68.868 0.074 0.000 1.157 4 T HN 0.333 nan 8.240 nan 0.000 0.550 5 V N 1.469 121.430 119.914 0.079 0.000 2.282 5 V HA -0.095 4.041 4.120 0.027 0.000 0.249 5 V C 2.893 179.041 176.094 0.090 0.000 1.057 5 V CA 2.651 64.978 62.300 0.046 0.000 1.032 5 V CB -1.531 30.292 31.823 -0.001 0.000 0.645 5 V HN 1.108 nan 8.190 nan 0.000 0.447 6 G N -0.081 108.764 108.800 0.075 0.000 2.418 6 G HA2 -0.265 3.711 3.960 0.027 0.000 0.217 6 G HA3 -0.265 3.711 3.960 0.027 0.000 0.217 6 G C 1.752 176.706 174.900 0.091 0.000 1.158 6 G CA 1.598 46.735 45.100 0.063 0.000 0.771 6 G HN 0.592 nan 8.290 nan 0.000 0.545 7 T N -2.704 111.931 114.554 0.135 0.000 3.023 7 T HA -0.062 4.305 4.350 0.027 0.000 0.266 7 T C 2.068 176.953 174.700 0.308 0.000 1.093 7 T CA 1.061 63.263 62.100 0.170 0.000 1.129 7 T CB -0.344 68.585 68.868 0.102 0.000 0.899 7 T HN 0.263 nan 8.240 nan 0.000 0.491 8 Y N 1.741 122.159 120.300 0.196 0.000 2.114 8 Y HA 0.017 4.584 4.550 0.028 0.000 0.284 8 Y C 2.207 178.099 175.900 -0.013 0.000 1.143 8 Y CA 1.281 59.410 58.100 0.048 0.000 1.135 8 Y CB -0.647 37.801 38.460 -0.019 0.000 0.980 8 Y HN 0.210 nan 8.280 nan 0.000 0.499 9 L N 0.679 122.047 121.223 0.242 0.000 2.013 9 L HA -0.183 4.174 4.340 0.027 0.000 0.212 9 L C 2.414 179.278 176.870 -0.010 0.000 1.073 9 L CA 2.294 57.193 54.840 0.098 0.000 0.753 9 L CB -1.395 40.690 42.059 0.042 0.000 0.890 9 L HN 0.282 nan 8.230 nan 0.000 0.432 10 A N -0.843 121.971 122.820 -0.009 0.000 1.902 10 A HA -0.260 4.076 4.320 0.027 0.000 0.217 10 A C 2.260 179.821 177.584 -0.037 0.000 1.181 10 A CA 1.779 53.786 52.037 -0.051 0.000 0.623 10 A CB -0.777 18.207 19.000 -0.026 0.000 0.818 10 A HN 0.564 nan 8.150 nan 0.000 0.443 11 E N -0.035 120.154 120.200 -0.019 0.000 2.077 11 E HA -0.176 4.190 4.350 0.027 0.000 0.193 11 E C 2.162 178.688 176.600 -0.124 0.000 0.989 11 E CA 1.284 57.653 56.400 -0.053 0.000 0.800 11 E CB -0.182 29.487 29.700 -0.052 0.000 0.746 11 E HN 0.378 nan 8.360 nan 0.000 0.452 12 R N 0.105 120.494 120.500 -0.186 0.000 2.096 12 R HA -0.065 4.292 4.340 0.027 0.000 0.235 12 R C 2.523 178.774 176.300 -0.082 0.000 1.127 12 R CA 1.072 57.077 56.100 -0.157 0.000 0.968 12 R CB -0.950 29.262 30.300 -0.146 0.000 0.861 12 R HN 0.342 nan 8.270 nan 0.000 0.440 13 L N 0.105 121.290 121.223 -0.063 0.000 2.046 13 L HA -0.143 4.214 4.340 0.027 0.000 0.208 13 L C 2.466 179.334 176.870 -0.004 0.000 1.077 13 L CA 0.976 55.795 54.840 -0.035 0.000 0.747 13 L CB -0.593 41.430 42.059 -0.060 0.000 0.896 13 L HN -0.064 nan 8.230 nan 0.000 0.432 14 V N -0.314 119.591 119.914 -0.014 0.000 2.343 14 V HA -0.315 3.822 4.120 0.027 0.000 0.247 14 V C 2.443 178.551 176.094 0.022 0.000 1.051 14 V CA 1.727 64.029 62.300 0.003 0.000 1.036 14 V CB -0.538 31.280 31.823 -0.007 0.000 0.654 14 V HN 0.516 nan 8.190 nan 0.000 0.451 15 Q N -0.256 119.550 119.800 0.010 0.000 2.224 15 Q HA -0.090 4.266 4.340 0.027 0.000 0.203 15 Q C 2.086 178.174 176.000 0.145 0.000 0.970 15 Q CA 1.736 57.567 55.803 0.047 0.000 0.865 15 Q CB -0.203 28.538 28.738 0.004 0.000 0.922 15 Q HN 0.872 nan 8.270 nan 0.000 0.445 16 I N -4.283 116.357 120.570 0.116 0.000 3.684 16 I HA 0.301 4.488 4.170 0.027 0.000 0.304 16 I C 0.946 177.202 176.117 0.232 0.000 1.278 16 I CA 0.769 62.206 61.300 0.230 0.000 1.272 16 I CB 0.101 38.123 38.000 0.035 0.000 1.029 16 I HN 0.179 nan 8.210 nan 0.000 0.458 17 G N 1.344 110.229 108.800 0.141 0.000 2.168 17 G HA2 -0.171 3.805 3.960 0.027 0.000 0.197 17 G HA3 -0.171 3.805 3.960 0.027 0.000 0.197 17 G C -0.197 174.776 174.900 0.123 0.000 0.997 17 G CA -0.347 44.817 45.100 0.106 0.000 0.658 17 G HN 0.224 nan 8.290 nan 0.000 0.513 18 L N 0.734 122.040 121.223 0.139 0.000 2.453 18 L HA 0.427 4.784 4.340 0.027 0.000 0.272 18 L C 1.451 178.390 176.870 0.116 0.000 1.182 18 L CA 0.514 55.470 54.840 0.194 0.000 0.858 18 L CB 0.886 43.024 42.059 0.132 0.000 1.120 18 L HN 0.005 nan 8.230 nan 0.000 0.474 19 K N 1.977 122.482 120.400 0.175 0.000 2.374 19 K HA 0.262 4.599 4.320 0.027 0.000 0.202 19 K C -0.450 175.858 176.600 -0.488 0.000 1.040 19 K CA 0.012 56.244 56.287 -0.092 0.000 1.085 19 K CB 0.390 32.856 32.500 -0.057 0.000 0.873 19 K HN 0.625 nan 8.250 nan 0.000 0.539 20 H N -0.455 118.529 119.070 -0.142 0.000 3.046 20 H HA 0.334 4.906 4.556 0.027 0.000 0.361 20 H C -0.466 174.522 175.328 -0.567 0.000 1.235 20 H CA -0.950 54.811 56.048 -0.479 0.000 1.146 20 H CB 1.307 30.623 29.762 -0.744 0.000 1.859 20 H HN 0.050 nan 8.280 nan 0.000 0.548 21 H N 0.235 118.991 119.070 -0.524 0.000 2.928 21 H HA 0.498 5.071 4.556 0.027 0.000 0.371 21 H C -1.545 173.417 175.328 -0.609 0.000 1.186 21 H CA -0.969 54.802 56.048 -0.462 0.000 1.134 21 H CB 1.225 30.875 29.762 -0.186 0.000 1.824 21 H HN 0.360 nan 8.280 nan 0.000 0.554 22 F N 0.440 120.338 119.950 -0.087 0.000 2.458 22 F HA 0.718 5.261 4.527 0.027 0.000 0.330 22 F C 0.263 176.082 175.800 0.032 0.000 1.082 22 F CA -0.383 57.567 58.000 -0.083 0.000 0.995 22 F CB 2.164 41.144 39.000 -0.032 0.000 1.170 22 F HN 0.883 nan 8.300 nan 0.000 0.478 23 A N 1.228 124.178 122.820 0.216 0.000 2.594 23 A HA 0.817 5.154 4.320 0.027 0.000 0.295 23 A C -2.004 175.748 177.584 0.280 0.000 1.071 23 A CA -0.720 51.464 52.037 0.245 0.000 0.685 23 A CB 1.548 20.709 19.000 0.269 0.000 1.285 23 A HN 0.497 nan 8.150 nan 0.000 0.405 24 V N 1.365 121.402 119.914 0.205 0.000 2.483 24 V HA 0.658 4.795 4.120 0.027 0.000 0.297 24 V C 0.672 176.836 176.094 0.117 0.000 1.027 24 V CA -0.310 62.081 62.300 0.153 0.000 0.855 24 V CB 1.293 33.175 31.823 0.099 0.000 0.995 24 V HN 1.546 nan 8.190 nan 0.000 0.424 25 A N 3.485 126.350 122.820 0.076 0.000 2.445 25 A HA 0.771 5.107 4.320 0.027 0.000 0.242 25 A C 0.623 178.245 177.584 0.063 0.000 1.075 25 A CA 0.685 52.754 52.037 0.052 0.000 0.777 25 A CB 0.347 19.333 19.000 -0.023 0.000 1.013 25 A HN 1.434 nan 8.150 nan 0.000 0.493 26 G N 0.361 109.214 108.800 0.089 0.000 2.698 26 G HA2 0.461 4.437 3.960 0.027 0.000 0.293 26 G HA3 0.461 4.437 3.960 0.027 0.000 0.293 26 G C -0.004 174.964 174.900 0.114 0.000 1.437 26 G CA 0.231 45.405 45.100 0.122 0.000 0.852 26 G HN 0.671 nan 8.290 nan 0.000 0.499 27 D N -0.621 119.826 120.400 0.078 0.000 2.218 27 D HA -0.171 4.485 4.640 0.027 0.000 0.204 27 D C 1.171 177.468 176.300 -0.005 0.000 0.976 27 D CA 1.260 55.248 54.000 -0.019 0.000 0.853 27 D CB -0.163 40.567 40.800 -0.117 0.000 0.939 27 D HN 0.370 nan 8.370 nan 0.000 0.481 28 Y N 0.874 121.267 120.300 0.155 0.000 2.571 28 Y HA 0.027 4.597 4.550 0.032 0.000 0.294 28 Y C 1.451 177.397 175.900 0.077 0.000 1.141 28 Y CA 1.043 59.203 58.100 0.100 0.000 1.308 28 Y CB -0.381 38.146 38.460 0.111 0.000 1.002 28 Y HN 0.220 nan 8.280 nan 0.000 0.551 29 N N -1.398 117.426 118.700 0.207 0.000 2.159 29 N HA 0.035 4.792 4.740 0.027 0.000 0.217 29 N C 0.883 176.455 175.510 0.104 0.000 1.223 29 N CA 0.173 53.309 53.050 0.144 0.000 0.896 29 N CB -0.863 37.708 38.487 0.140 0.000 1.064 29 N HN 0.249 nan 8.380 nan 0.000 0.518 30 L N -0.043 121.230 121.223 0.084 0.000 2.012 30 L HA -0.072 4.285 4.340 0.027 0.000 0.210 30 L C 1.913 178.816 176.870 0.055 0.000 1.073 30 L CA 1.129 56.003 54.840 0.058 0.000 0.748 30 L CB -0.495 41.583 42.059 0.030 0.000 0.891 30 L HN 0.026 nan 8.230 nan 0.000 0.431 31 V N -0.096 119.850 119.914 0.052 0.000 2.427 31 V HA -0.261 3.875 4.120 0.027 0.000 0.248 31 V C 2.396 178.520 176.094 0.050 0.000 1.051 31 V CA 1.443 63.770 62.300 0.044 0.000 1.048 31 V CB -0.387 31.459 31.823 0.040 0.000 0.666 31 V HN 0.311 nan 8.190 nan 0.000 0.456 32 L N -0.119 121.138 121.223 0.057 0.000 2.012 32 L HA -0.161 4.195 4.340 0.027 0.000 0.210 32 L C 2.202 179.107 176.870 0.060 0.000 1.073 32 L CA 1.940 56.811 54.840 0.051 0.000 0.748 32 L CB -0.582 41.507 42.059 0.050 0.000 0.891 32 L HN 0.207 nan 8.230 nan 0.000 0.431 33 L N -0.746 120.528 121.223 0.085 0.000 2.083 33 L HA -0.221 4.135 4.340 0.027 0.000 0.209 33 L C 2.283 179.217 176.870 0.107 0.000 1.083 33 L CA 1.283 56.197 54.840 0.123 0.000 0.752 33 L CB -0.937 41.215 42.059 0.154 0.000 0.899 33 L HN 0.295 nan 8.230 nan 0.000 0.433 34 D N 0.090 120.535 120.400 0.075 0.000 2.104 34 D HA -0.189 4.467 4.640 0.027 0.000 0.194 34 D C 1.982 178.310 176.300 0.048 0.000 0.994 34 D CA 1.152 55.186 54.000 0.057 0.000 0.830 34 D CB -0.293 40.531 40.800 0.039 0.000 0.959 34 D HN 0.342 nan 8.370 nan 0.000 0.452 35 N N 0.245 118.970 118.700 0.042 0.000 2.142 35 N HA -0.060 4.696 4.740 0.027 0.000 0.186 35 N C 2.125 177.652 175.510 0.028 0.000 1.023 35 N CA 0.406 53.475 53.050 0.032 0.000 0.852 35 N CB -0.047 38.460 38.487 0.033 0.000 0.998 35 N HN 0.216 nan 8.380 nan 0.000 0.424 36 L N 1.153 122.393 121.223 0.028 0.000 2.079 36 L HA -0.129 4.228 4.340 0.027 0.000 0.210 36 L C 2.236 179.145 176.870 0.065 0.000 1.081 36 L CA 0.796 55.637 54.840 0.002 0.000 0.752 36 L CB -0.378 41.645 42.059 -0.060 0.000 0.896 36 L HN 0.148 nan 8.230 nan 0.000 0.433 37 L N -0.537 120.739 121.223 0.088 0.000 2.362 37 L HA -0.180 4.177 4.340 0.027 0.000 0.219 37 L C 2.301 179.194 176.870 0.037 0.000 1.134 37 L CA 0.628 55.514 54.840 0.077 0.000 0.807 37 L CB -0.220 41.887 42.059 0.079 0.000 0.927 37 L HN 0.309 nan 8.230 nan 0.000 0.447 38 L N -0.772 120.465 121.223 0.023 0.000 2.275 38 L HA -0.104 4.253 4.340 0.027 0.000 0.215 38 L C 1.132 177.998 176.870 -0.008 0.000 1.119 38 L CA 0.318 55.158 54.840 0.001 0.000 0.790 38 L CB -0.400 41.652 42.059 -0.011 0.000 0.919 38 L HN 0.279 nan 8.230 nan 0.000 0.443 39 N N 1.051 119.752 118.700 0.002 0.000 2.415 39 N HA 0.004 4.761 4.740 0.027 0.000 0.246 39 N C 0.516 176.020 175.510 -0.009 0.000 1.078 39 N CA 0.020 53.068 53.050 -0.004 0.000 0.942 39 N CB 0.944 39.432 38.487 0.003 0.000 1.140 39 N HN -0.038 nan 8.380 nan 0.000 0.501 40 K N 2.090 122.478 120.400 -0.019 0.000 2.525 40 K HA 0.088 4.425 4.320 0.027 0.000 0.192 40 K C 0.438 177.012 176.600 -0.044 0.000 1.029 40 K CA 0.183 56.452 56.287 -0.029 0.000 1.029 40 K CB 0.164 32.648 32.500 -0.027 0.000 0.814 40 K HN 0.516 nan 8.250 nan 0.000 0.503 41 N N 1.053 119.729 118.700 -0.040 0.000 2.398 41 N HA 0.021 4.778 4.740 0.027 0.000 0.188 41 N C 0.683 176.145 175.510 -0.081 0.000 1.122 41 N CA 0.266 53.285 53.050 -0.051 0.000 0.866 41 N CB 0.227 38.695 38.487 -0.032 0.000 0.970 41 N HN 0.380 nan 8.380 nan 0.000 0.462 42 M N -1.415 118.134 119.600 -0.085 0.000 2.575 42 M HA 0.495 4.991 4.480 0.027 0.000 0.284 42 M C -1.533 174.659 176.300 -0.180 0.000 1.253 42 M CA -0.790 54.420 55.300 -0.150 0.000 0.861 42 M CB 2.583 35.144 32.600 -0.065 0.000 1.733 42 M HN -0.297 nan 8.290 nan 0.000 0.462 43 E N 1.210 121.206 120.200 -0.341 0.000 2.214 43 E HA 0.344 4.711 4.350 0.027 0.000 0.274 43 E C -1.420 174.879 176.600 -0.502 0.000 0.977 43 E CA -0.773 55.433 56.400 -0.323 0.000 0.827 43 E CB 2.275 31.806 29.700 -0.282 0.000 1.130 43 E HN 0.617 nan 8.360 nan 0.000 0.394 44 Q N 2.027 121.499 119.800 -0.547 0.000 2.303 44 Q HA 0.322 4.678 4.340 0.027 0.000 0.257 44 Q C -1.441 173.990 176.000 -0.948 0.000 0.941 44 Q CA -0.537 54.724 55.803 -0.904 0.000 0.931 44 Q CB 1.090 29.498 28.738 -0.550 0.000 1.215 44 Q HN 0.273 nan 8.270 nan 0.000 0.437 45 V N 5.305 124.655 119.914 -0.939 0.000 2.398 45 V HA 0.331 4.468 4.120 0.027 0.000 0.286 45 V C -0.941 174.855 176.094 -0.497 0.000 1.026 45 V CA -0.704 61.190 62.300 -0.677 0.000 0.868 45 V CB 0.658 32.133 31.823 -0.580 0.000 0.982 45 V HN 0.661 nan 8.190 nan 0.000 0.443 46 Y N 2.483 122.824 120.300 0.068 0.000 2.352 46 Y HA 0.631 5.197 4.550 0.027 0.000 0.326 46 Y C 0.522 176.495 175.900 0.122 0.000 1.166 46 Y CA -0.776 57.374 58.100 0.083 0.000 1.182 46 Y CB 1.238 39.718 38.460 0.032 0.000 1.216 46 Y HN 0.563 nan 8.280 nan 0.000 0.474 47 C N 0.220 119.677 119.300 0.261 0.000 2.719 47 C HA 0.337 4.813 4.460 0.027 0.000 0.327 47 C C 1.456 176.485 174.990 0.064 0.000 1.238 47 C CA -0.743 58.358 59.018 0.138 0.000 1.727 47 C CB 1.493 29.330 27.740 0.161 0.000 2.256 47 C HN 1.104 nan 8.230 nan 0.000 0.489 48 C N 1.473 120.767 119.300 -0.010 0.000 2.446 48 C HA 0.014 4.491 4.460 0.027 0.000 0.277 48 C C 0.926 175.921 174.990 0.009 0.000 1.275 48 C CA 0.957 59.962 59.018 -0.021 0.000 1.727 48 C CB -1.584 26.116 27.740 -0.066 0.000 2.010 48 C HN 1.000 nan 8.230 nan 0.000 0.486 49 N N -0.947 117.764 118.700 0.019 0.000 2.825 49 N HA 0.234 4.990 4.740 0.027 0.000 0.253 49 N C -0.454 175.073 175.510 0.028 0.000 1.426 49 N CA -0.571 52.494 53.050 0.026 0.000 0.851 49 N CB 0.551 39.054 38.487 0.028 0.000 1.470 49 N HN -0.128 nan 8.380 nan 0.000 0.517 50 E N -0.353 119.856 120.200 0.014 0.000 2.158 50 E HA 0.068 4.435 4.350 0.027 0.000 0.191 50 E C 1.380 177.960 176.600 -0.033 0.000 0.982 50 E CA 0.453 56.853 56.400 -0.001 0.000 0.823 50 E CB -0.137 29.549 29.700 -0.022 0.000 0.766 50 E HN 0.516 nan 8.360 nan 0.000 0.468 51 L N 1.212 122.417 121.223 -0.030 0.000 1.989 51 L HA -0.198 4.158 4.340 0.027 0.000 0.211 51 L C 1.377 178.205 176.870 -0.069 0.000 1.071 51 L CA 1.811 56.600 54.840 -0.085 0.000 0.749 51 L CB -0.512 41.557 42.059 0.017 0.000 0.890 51 L HN 0.050 nan 8.230 nan 0.000 0.431 52 N N -1.049 117.678 118.700 0.045 0.000 2.166 52 N HA -0.215 4.542 4.740 0.027 0.000 0.186 52 N C 2.040 177.580 175.510 0.050 0.000 1.019 52 N CA 1.467 54.572 53.050 0.092 0.000 0.856 52 N CB -1.154 37.364 38.487 0.051 0.000 0.993 52 N HN 0.563 nan 8.380 nan 0.000 0.426 53 C N 0.561 119.877 119.300 0.027 0.000 2.413 53 C HA -0.019 4.458 4.460 0.027 0.000 0.276 53 C C 2.755 177.720 174.990 -0.043 0.000 1.236 53 C CA 1.370 60.409 59.018 0.034 0.000 1.735 53 C CB -1.304 26.485 27.740 0.081 0.000 2.031 53 C HN 0.519 nan 8.230 nan 0.000 0.474 54 G N -0.847 107.906 108.800 -0.080 0.000 2.418 54 G HA2 -0.164 3.813 3.960 0.027 0.000 0.217 54 G HA3 -0.164 3.813 3.960 0.027 0.000 0.217 54 G C 1.326 176.165 174.900 -0.101 0.000 1.158 54 G CA 0.856 45.876 45.100 -0.133 0.000 0.771 54 G HN 0.489 nan 8.290 nan 0.000 0.545 55 F N 1.702 121.645 119.950 -0.011 0.000 2.325 55 F HA 0.069 4.614 4.527 0.029 0.000 0.299 55 F C 2.965 178.700 175.800 -0.109 0.000 1.090 55 F CA 0.771 58.775 58.000 0.007 0.000 1.392 55 F CB -0.373 38.642 39.000 0.026 0.000 1.053 55 F HN 0.081 nan 8.300 nan 0.000 0.521 56 S N 0.036 115.703 115.700 -0.055 0.000 2.368 56 S HA -0.151 4.336 4.470 0.027 0.000 0.224 56 S C 2.432 176.635 174.600 -0.662 0.000 1.029 56 S CA 1.036 59.005 58.200 -0.386 0.000 0.988 56 S CB -0.657 62.208 63.200 -0.558 0.000 0.838 56 S HN 0.346 nan 8.310 nan 0.000 0.462 57 A N 1.608 124.086 122.820 -0.569 0.000 1.902 57 A HA -0.156 4.180 4.320 0.027 0.000 0.217 57 A C 2.098 179.712 177.584 0.049 0.000 1.181 57 A CA 1.480 53.377 52.037 -0.233 0.000 0.623 57 A CB -0.547 18.443 19.000 -0.017 0.000 0.818 57 A HN 0.444 nan 8.150 nan 0.000 0.443 58 E N -0.167 120.096 120.200 0.104 0.000 2.058 58 E HA -0.170 4.196 4.350 0.027 0.000 0.194 58 E C 2.174 178.928 176.600 0.256 0.000 0.997 58 E CA 1.430 57.971 56.400 0.236 0.000 0.801 58 E CB -0.502 29.445 29.700 0.411 0.000 0.746 58 E HN 0.508 nan 8.360 nan 0.000 0.450 59 G N -0.313 108.599 108.800 0.187 0.000 2.422 59 G HA2 -0.296 3.681 3.960 0.027 0.000 0.218 59 G HA3 -0.296 3.681 3.960 0.027 0.000 0.218 59 G C 1.537 176.566 174.900 0.215 0.000 1.146 59 G CA 0.841 46.053 45.100 0.186 0.000 0.769 59 G HN 0.369 nan 8.290 nan 0.000 0.547 60 Y N 1.889 122.196 120.300 0.012 0.000 2.181 60 Y HA -0.021 4.546 4.550 0.027 0.000 0.288 60 Y C 2.922 178.856 175.900 0.056 0.000 1.146 60 Y CA 1.408 59.528 58.100 0.032 0.000 1.164 60 Y CB -0.159 38.403 38.460 0.170 0.000 0.982 60 Y HN 0.249 nan 8.280 nan 0.000 0.515 61 A N 0.306 123.277 122.820 0.253 0.000 2.019 61 A HA -0.181 4.156 4.320 0.027 0.000 0.219 61 A C 2.212 179.854 177.584 0.097 0.000 1.164 61 A CA 1.618 53.755 52.037 0.167 0.000 0.644 61 A CB -0.525 18.579 19.000 0.174 0.000 0.805 61 A HN 0.540 nan 8.150 nan 0.000 0.449 62 R N -0.605 119.990 120.500 0.157 0.000 2.115 62 R HA 0.007 4.363 4.340 0.027 0.000 0.230 62 R C 2.318 178.687 176.300 0.115 0.000 1.111 62 R CA 1.092 57.314 56.100 0.203 0.000 0.976 62 R CB -0.313 30.202 30.300 0.359 0.000 0.870 62 R HN 0.503 nan 8.270 nan 0.000 0.445 63 A N 0.685 123.428 122.820 -0.128 0.000 1.935 63 A HA -0.016 4.320 4.320 0.027 0.000 0.214 63 A C 1.638 179.010 177.584 -0.353 0.000 1.178 63 A CA 0.967 52.711 52.037 -0.488 0.000 0.640 63 A CB 0.250 18.653 19.000 -0.995 0.000 0.825 63 A HN -0.007 nan 8.150 nan 0.000 0.447 64 K N -2.443 117.763 120.400 -0.324 0.000 2.412 64 K HA 0.262 4.599 4.320 0.027 0.000 0.202 64 K C 1.123 177.676 176.600 -0.078 0.000 1.102 64 K CA 0.831 56.968 56.287 -0.250 0.000 1.027 64 K CB 0.976 33.233 32.500 -0.405 0.000 0.931 64 K HN 0.679 nan 8.250 nan 0.000 0.557 65 G N 1.106 109.889 108.800 -0.028 0.000 2.254 65 G HA2 -0.210 3.767 3.960 0.027 0.000 0.225 65 G HA3 -0.210 3.767 3.960 0.027 0.000 0.225 65 G C 0.207 175.150 174.900 0.072 0.000 1.003 65 G CA 0.159 45.273 45.100 0.024 0.000 0.622 65 G HN 0.635 nan 8.290 nan 0.000 0.507 66 A N -1.145 121.745 122.820 0.117 0.000 2.599 66 A HA 1.147 5.483 4.320 0.027 0.000 0.290 66 A C -0.321 177.421 177.584 0.263 0.000 1.101 66 A CA 0.699 52.825 52.037 0.148 0.000 0.674 66 A CB 0.808 19.879 19.000 0.118 0.000 1.277 66 A HN 2.270 nan 8.150 nan 0.000 0.419 67 A N -1.023 121.932 122.820 0.226 0.000 2.586 67 A HA 1.031 5.368 4.320 0.027 0.000 0.290 67 A C -0.740 176.941 177.584 0.162 0.000 1.086 67 A CA 0.034 52.231 52.037 0.268 0.000 0.665 67 A CB 0.635 19.843 19.000 0.347 0.000 1.279 67 A HN 2.677 nan 8.150 nan 0.000 0.423 68 A N -0.580 122.338 122.820 0.163 0.000 2.486 68 A HA 0.966 5.303 4.320 0.027 0.000 0.300 68 A C -0.453 177.257 177.584 0.209 0.000 1.048 68 A CA 0.107 52.225 52.037 0.135 0.000 0.696 68 A CB 1.343 20.385 19.000 0.069 0.000 1.278 68 A HN 2.564 nan 8.150 nan 0.000 0.405 69 A N 0.984 123.900 122.820 0.161 0.000 2.386 69 A HA 0.761 5.097 4.320 0.027 0.000 0.311 69 A C -1.115 176.549 177.584 0.133 0.000 1.068 69 A CA -0.518 51.630 52.037 0.184 0.000 0.743 69 A CB 1.521 20.603 19.000 0.136 0.000 1.258 69 A HN 1.438 nan 8.150 nan 0.000 0.429 70 V N 2.667 122.674 119.914 0.155 0.000 2.444 70 V HA 0.666 4.803 4.120 0.027 0.000 0.294 70 V C 0.051 176.215 176.094 0.118 0.000 1.022 70 V CA -0.393 61.979 62.300 0.119 0.000 0.850 70 V CB 1.053 32.960 31.823 0.140 0.000 0.992 70 V HN 1.233 nan 8.190 nan 0.000 0.426 71 V N 1.421 121.387 119.914 0.087 0.000 3.158 71 V HA 0.793 4.930 4.120 0.027 0.000 0.311 71 V C -0.249 175.899 176.094 0.091 0.000 1.181 71 V CA -0.599 61.747 62.300 0.076 0.000 1.054 71 V CB 2.021 33.865 31.823 0.035 0.000 1.085 71 V HN 0.704 nan 8.190 nan 0.000 0.446 72 T N -0.105 114.504 114.554 0.092 0.000 2.927 72 T HA 0.490 4.856 4.350 0.027 0.000 0.281 72 T C -0.865 173.926 174.700 0.151 0.000 0.998 72 T CA -0.190 62.014 62.100 0.173 0.000 1.019 72 T CB 0.695 69.688 68.868 0.209 0.000 1.061 72 T HN 0.777 nan 8.240 nan 0.000 0.518 73 Y N 2.973 123.339 120.300 0.109 0.000 2.717 73 Y HA 0.249 4.813 4.550 0.024 0.000 0.330 73 Y C 1.610 177.506 175.900 -0.007 0.000 1.217 73 Y CA 1.741 59.821 58.100 -0.034 0.000 1.506 73 Y CB -0.064 38.195 38.460 -0.335 0.000 1.268 73 Y HN 0.973 nan 8.280 nan 0.000 0.561 74 S N 1.853 117.189 115.700 -0.606 0.000 3.686 74 S HA -0.330 4.157 4.470 0.027 0.000 0.247 74 S C 1.457 175.922 174.600 -0.225 0.000 1.674 74 S CA 2.678 60.624 58.200 -0.423 0.000 3.746 74 S CB -1.874 61.211 63.200 -0.191 0.000 0.692 74 S HN 1.358 nan 8.310 nan 0.000 0.466 75 V N 0.922 120.731 119.914 -0.176 0.000 2.490 75 V HA 0.232 4.369 4.120 0.027 0.000 0.250 75 V C 2.382 178.379 176.094 -0.162 0.000 1.061 75 V CA 2.570 64.764 62.300 -0.177 0.000 1.064 75 V CB -1.557 30.097 31.823 -0.282 0.000 0.670 75 V HN 0.864 nan 8.190 nan 0.000 0.461 76 G N -0.343 108.362 108.800 -0.159 0.000 2.437 76 G HA2 0.119 4.095 3.960 0.027 0.000 0.212 76 G HA3 0.119 4.095 3.960 0.027 0.000 0.212 76 G C 1.695 176.490 174.900 -0.174 0.000 1.174 76 G CA 0.808 45.840 45.100 -0.113 0.000 0.811 76 G HN 0.772 nan 8.290 nan 0.000 0.537 77 A N 0.634 123.297 122.820 -0.262 0.000 1.898 77 A HA 0.156 4.492 4.320 0.027 0.000 0.216 77 A C 2.402 179.481 177.584 -0.841 0.000 1.181 77 A CA 1.005 52.772 52.037 -0.450 0.000 0.620 77 A CB -0.436 18.302 19.000 -0.436 0.000 0.819 77 A HN 0.321 nan 8.150 nan 0.000 0.442 78 L N 0.469 121.284 121.223 -0.681 0.000 2.083 78 L HA -0.201 4.156 4.340 0.027 0.000 0.209 78 L C 3.042 179.758 176.870 -0.257 0.000 1.083 78 L CA 1.748 56.234 54.840 -0.589 0.000 0.752 78 L CB -0.486 41.428 42.059 -0.242 0.000 0.899 78 L HN 0.645 nan 8.230 nan 0.000 0.433 79 S N -0.223 115.379 115.700 -0.162 0.000 2.387 79 S HA -0.080 4.407 4.470 0.027 0.000 0.226 79 S C 2.164 176.735 174.600 -0.047 0.000 1.026 79 S CA 0.645 58.818 58.200 -0.046 0.000 0.972 79 S CB -0.379 62.807 63.200 -0.024 0.000 0.814 79 S HN 0.331 nan 8.310 nan 0.000 0.477 80 A N 1.288 124.046 122.820 -0.102 0.000 2.024 80 A HA 0.061 4.397 4.320 0.027 0.000 0.220 80 A C 1.826 179.454 177.584 0.073 0.000 1.164 80 A CA 1.208 53.208 52.037 -0.063 0.000 0.643 80 A CB -1.043 17.932 19.000 -0.042 0.000 0.806 80 A HN 0.490 nan 8.150 nan 0.000 0.451 81 F N 0.511 120.445 119.950 -0.026 0.000 2.202 81 F HA -0.163 4.383 4.527 0.032 0.000 0.301 81 F C 2.164 177.966 175.800 0.004 0.000 1.082 81 F CA 1.082 59.072 58.000 -0.016 0.000 1.313 81 F CB -0.902 38.099 39.000 0.002 0.000 1.024 81 F HN 0.324 nan 8.300 nan 0.000 0.495 82 D N 0.069 120.614 120.400 0.241 0.000 2.097 82 D HA -0.142 4.515 4.640 0.027 0.000 0.195 82 D C 2.276 178.644 176.300 0.114 0.000 0.989 82 D CA 1.403 55.593 54.000 0.315 0.000 0.827 82 D CB -0.147 40.846 40.800 0.322 0.000 0.966 82 D HN 0.184 nan 8.370 nan 0.000 0.456 83 A N 0.594 123.240 122.820 -0.291 0.000 1.930 83 A HA -0.107 4.230 4.320 0.027 0.000 0.217 83 A C 2.276 179.690 177.584 -0.283 0.000 1.175 83 A CA 0.746 52.390 52.037 -0.655 0.000 0.627 83 A CB -0.406 18.019 19.000 -0.959 0.000 0.815 83 A HN 0.255 nan 8.150 nan 0.000 0.443 84 I N -0.005 120.479 120.570 -0.144 0.000 2.252 84 I HA -0.146 4.041 4.170 0.027 0.000 0.245 84 I C 2.701 178.682 176.117 -0.227 0.000 1.102 84 I CA 1.397 62.642 61.300 -0.093 0.000 1.385 84 I CB -1.934 36.087 38.000 0.035 0.000 1.064 84 I HN 0.344 nan 8.210 nan 0.000 0.414 85 G N 0.828 109.424 108.800 -0.341 0.000 2.469 85 G HA2 -0.240 3.736 3.960 0.027 0.000 0.220 85 G HA3 -0.240 3.736 3.960 0.027 0.000 0.220 85 G C 1.738 175.789 174.900 -1.414 0.000 1.136 85 G CA 0.996 45.665 45.100 -0.718 0.000 0.759 85 G HN 0.483 nan 8.290 nan 0.000 0.562 86 G N 0.914 108.787 108.800 -1.545 0.000 2.408 86 G HA2 0.080 4.056 3.960 0.027 0.000 0.217 86 G HA3 0.080 4.056 3.960 0.027 0.000 0.217 86 G C 2.029 176.670 174.900 -0.432 0.000 1.150 86 G CA 1.421 45.681 45.100 -1.399 0.000 0.776 86 G HN 0.657 nan 8.290 nan 0.000 0.542 87 A N -0.255 122.431 122.820 -0.223 0.000 1.969 87 A HA 0.004 4.341 4.320 0.027 0.000 0.218 87 A C 2.172 179.714 177.584 -0.070 0.000 1.169 87 A CA 1.571 53.572 52.037 -0.060 0.000 0.635 87 A CB -0.568 18.430 19.000 -0.003 0.000 0.810 87 A HN 0.438 nan 8.150 nan 0.000 0.445 88 Y N 0.522 120.688 120.300 -0.223 0.000 2.163 88 Y HA -0.058 4.515 4.550 0.039 0.000 0.288 88 Y C 2.693 178.518 175.900 -0.124 0.000 1.136 88 Y CA 1.194 59.197 58.100 -0.161 0.000 1.147 88 Y CB -0.540 37.810 38.460 -0.183 0.000 0.987 88 Y HN 0.303 nan 8.280 nan 0.000 0.509 89 A N -0.028 122.830 122.820 0.063 0.000 1.940 89 A HA -0.166 4.171 4.320 0.027 0.000 0.219 89 A C 1.774 179.381 177.584 0.037 0.000 1.176 89 A CA 1.981 54.083 52.037 0.109 0.000 0.631 89 A CB -0.429 18.699 19.000 0.214 0.000 0.814 89 A HN 0.537 nan 8.150 nan 0.000 0.446 90 E N 0.004 120.196 120.200 -0.013 0.000 2.465 90 E HA 0.047 4.413 4.350 0.027 0.000 0.195 90 E C -0.548 176.043 176.600 -0.014 0.000 1.028 90 E CA -0.211 56.187 56.400 -0.003 0.000 0.899 90 E CB -0.182 29.524 29.700 0.009 0.000 1.032 90 E HN 0.599 nan 8.360 nan 0.000 0.468 91 N N 0.804 119.459 118.700 -0.075 0.000 2.738 91 N HA -0.198 4.559 4.740 0.027 0.000 0.249 91 N C -0.757 174.718 175.510 -0.059 0.000 1.047 91 N CA 0.643 53.629 53.050 -0.106 0.000 0.707 91 N CB -1.529 36.909 38.487 -0.081 0.000 0.937 91 N HN 0.225 nan 8.380 nan 0.000 0.545 92 L N 0.272 121.471 121.223 -0.041 0.000 2.362 92 L HA 0.452 4.809 4.340 0.027 0.000 0.275 92 L C -2.154 174.716 176.870 -0.001 0.000 0.998 92 L CA -1.813 53.032 54.840 0.008 0.000 0.820 92 L CB 2.177 44.276 42.059 0.068 0.000 1.270 92 L HN -0.228 nan 8.230 nan 0.000 0.415 93 P HA 0.120 nan 4.420 nan 0.000 0.260 93 P C -0.696 176.630 177.300 0.044 0.000 1.651 93 P CA -0.071 63.033 63.100 0.007 0.000 1.139 93 P CB 0.355 32.056 31.700 0.001 0.000 1.756 94 V N 5.198 125.140 119.914 0.047 0.000 2.427 94 V HA 0.324 4.460 4.120 0.027 0.000 0.286 94 V C 0.602 176.730 176.094 0.057 0.000 1.034 94 V CA -0.605 61.738 62.300 0.071 0.000 0.893 94 V CB 1.568 33.437 31.823 0.075 0.000 0.982 94 V HN 0.291 nan 8.190 nan 0.000 0.452 95 I N 5.798 126.403 120.570 0.058 0.000 2.297 95 I HA 0.298 4.485 4.170 0.027 0.000 0.291 95 I C -0.383 175.765 176.117 0.051 0.000 1.033 95 I CA -0.375 60.949 61.300 0.039 0.000 1.253 95 I CB 1.247 39.255 38.000 0.013 0.000 1.396 95 I HN 0.406 nan 8.210 nan 0.000 0.476 96 L N 8.959 130.222 121.223 0.067 0.000 2.265 96 L HA 0.528 4.884 4.340 0.027 0.000 0.288 96 L C -0.666 176.193 176.870 -0.018 0.000 1.058 96 L CA 0.121 55.009 54.840 0.080 0.000 0.809 96 L CB 0.604 42.778 42.059 0.192 0.000 1.179 96 L HN 0.393 nan 8.230 nan 0.000 0.429 97 I N 4.318 124.870 120.570 -0.030 0.000 2.362 97 I HA 0.399 4.586 4.170 0.027 0.000 0.289 97 I C 0.025 176.102 176.117 -0.066 0.000 0.994 97 I CA -0.001 61.237 61.300 -0.104 0.000 1.158 97 I CB 1.786 39.747 38.000 -0.065 0.000 1.315 97 I HN 0.603 nan 8.210 nan 0.000 0.451 98 S N 3.993 119.614 115.700 -0.132 0.000 2.472 98 S HA 0.764 5.251 4.470 0.027 0.000 0.303 98 S C 0.212 174.825 174.600 0.023 0.000 1.099 98 S CA -0.608 57.587 58.200 -0.008 0.000 1.077 98 S CB 1.081 64.318 63.200 0.061 0.000 1.031 98 S HN 0.775 nan 8.310 nan 0.000 0.487 99 G N 2.043 110.900 108.800 0.095 0.000 2.636 99 G HA2 0.598 4.575 3.960 0.027 0.000 0.246 99 G HA3 0.598 4.575 3.960 0.027 0.000 0.246 99 G C -0.220 174.729 174.900 0.082 0.000 1.216 99 G CA 0.096 45.264 45.100 0.114 0.000 0.854 99 G HN 1.159 nan 8.290 nan 0.000 0.572 100 A N 1.091 123.872 122.820 -0.066 0.000 2.602 100 A HA 0.871 5.207 4.320 0.027 0.000 0.290 100 A C -2.945 174.306 177.584 -0.554 0.000 1.114 100 A CA -1.298 50.491 52.037 -0.412 0.000 0.683 100 A CB 1.147 20.038 19.000 -0.181 0.000 1.281 100 A HN 0.509 nan 8.150 nan 0.000 0.416 101 P HA 0.005 nan 4.420 nan 0.000 0.268 101 P C -0.329 176.855 177.300 -0.192 0.000 1.208 101 P CA -0.246 62.486 63.100 -0.612 0.000 0.777 101 P CB 0.333 31.478 31.700 -0.924 0.000 0.875 102 N N 2.878 121.540 118.700 -0.062 0.000 2.292 102 N HA -0.115 4.641 4.740 0.027 0.000 0.258 102 N C 1.037 176.543 175.510 -0.008 0.000 1.261 102 N CA 0.211 53.262 53.050 0.003 0.000 0.845 102 N CB 0.247 38.747 38.487 0.022 0.000 1.064 102 N HN 0.362 nan 8.380 nan 0.000 0.471 103 N N 3.692 122.442 118.700 0.084 0.000 2.520 103 N HA -0.138 4.619 4.740 0.027 0.000 0.185 103 N C 0.383 175.963 175.510 0.117 0.000 1.068 103 N CA 0.925 54.079 53.050 0.173 0.000 0.911 103 N CB -0.276 38.310 38.487 0.165 0.000 0.961 103 N HN 0.471 nan 8.380 nan 0.000 0.446 104 N N 0.540 119.268 118.700 0.048 0.000 2.494 104 N HA -0.059 4.697 4.740 0.027 0.000 0.182 104 N C 0.016 175.519 175.510 -0.011 0.000 1.076 104 N CA 0.604 53.673 53.050 0.031 0.000 0.908 104 N CB 0.031 38.548 38.487 0.050 0.000 0.967 104 N HN 0.358 nan 8.380 nan 0.000 0.449 105 D N -0.150 120.199 120.400 -0.085 0.000 2.340 105 D HA 0.001 4.657 4.640 0.027 0.000 0.220 105 D C 0.220 176.376 176.300 -0.240 0.000 1.039 105 D CA 0.321 54.243 54.000 -0.129 0.000 0.866 105 D CB 0.168 40.864 40.800 -0.173 0.000 0.913 105 D HN 0.300 nan 8.370 nan 0.000 0.523 106 H N 0.509 119.537 119.070 -0.069 0.000 2.610 106 H HA 0.327 4.898 4.556 0.025 0.000 0.336 106 H C 1.048 176.329 175.328 -0.079 0.000 1.087 106 H CA -0.005 56.013 56.048 -0.051 0.000 1.405 106 H CB 1.325 30.979 29.762 -0.181 0.000 1.460 106 H HN -0.044 nan 8.280 nan 0.000 0.538 107 A N 2.097 124.957 122.820 0.067 0.000 2.745 107 A HA -0.198 4.139 4.320 0.027 0.000 0.296 107 A C 1.229 178.769 177.584 -0.073 0.000 1.500 107 A CA 1.108 53.145 52.037 0.001 0.000 0.766 107 A CB -1.875 17.124 19.000 -0.002 0.000 1.030 107 A HN 0.873 nan 8.150 nan 0.000 0.489 108 A N -1.271 121.456 122.820 -0.154 0.000 2.551 108 A HA 0.599 4.936 4.320 0.027 0.000 0.252 108 A C 2.124 179.522 177.584 -0.310 0.000 1.199 108 A CA 1.300 53.123 52.037 -0.356 0.000 0.972 108 A CB -0.286 18.251 19.000 -0.772 0.000 1.153 108 A HN 2.614 nan 8.150 nan 0.000 0.559 109 G N 0.150 108.886 108.800 -0.107 0.000 2.221 109 G HA2 -0.266 3.710 3.960 0.027 0.000 0.265 109 G HA3 -0.266 3.710 3.960 0.027 0.000 0.265 109 G C -0.154 174.843 174.900 0.162 0.000 1.041 109 G CA 0.608 45.721 45.100 0.022 0.000 0.807 109 G HN 0.823 nan 8.290 nan 0.000 0.502 110 H N -1.100 118.025 119.070 0.091 0.000 2.467 110 H HA 0.473 5.045 4.556 0.028 0.000 0.326 110 H C -0.027 175.409 175.328 0.181 0.000 1.094 110 H CA -1.146 54.964 56.048 0.103 0.000 1.253 110 H CB 1.920 31.722 29.762 0.067 0.000 1.439 110 H HN 0.098 nan 8.280 nan 0.000 0.479 111 V N 6.006 126.078 119.914 0.264 0.000 2.432 111 V HA 0.188 4.325 4.120 0.027 0.000 0.275 111 V C 0.103 176.335 176.094 0.230 0.000 1.043 111 V CA -0.399 62.051 62.300 0.249 0.000 0.925 111 V CB 0.872 32.786 31.823 0.152 0.000 0.985 111 V HN 0.518 nan 8.190 nan 0.000 0.466 112 L N 4.505 125.905 121.223 0.295 0.000 2.333 112 L HA 0.595 4.952 4.340 0.027 0.000 0.269 112 L C 0.310 177.308 176.870 0.214 0.000 1.010 112 L CA -1.009 53.942 54.840 0.186 0.000 0.818 112 L CB 1.725 43.779 42.059 -0.008 0.000 1.306 112 L HN 0.764 nan 8.230 nan 0.000 0.430 113 H N 0.722 119.857 119.070 0.107 0.000 2.852 113 H HA 0.024 4.598 4.556 0.030 0.000 0.362 113 H C -0.078 175.383 175.328 0.222 0.000 1.122 113 H CA 0.213 56.293 56.048 0.054 0.000 1.419 113 H CB 0.481 30.137 29.762 -0.178 0.000 1.401 113 H HN 0.735 nan 8.280 nan 0.000 0.609 114 H N -1.613 117.599 119.070 0.237 0.000 3.641 114 H HA -0.172 4.400 4.556 0.027 0.000 0.193 114 H C 0.304 175.789 175.328 0.262 0.000 1.013 114 H CA 0.911 57.098 56.048 0.231 0.000 1.212 114 H CB -1.730 28.203 29.762 0.285 0.000 1.089 114 H HN 0.925 nan 8.280 nan 0.000 0.339 115 A N -0.007 123.055 122.820 0.403 0.000 2.373 115 A HA 0.700 5.037 4.320 0.027 0.000 0.291 115 A C 1.449 179.181 177.584 0.248 0.000 1.171 115 A CA -0.161 52.147 52.037 0.452 0.000 0.922 115 A CB 0.491 19.901 19.000 0.684 0.000 1.400 115 A HN 0.094 nan 8.150 nan 0.000 0.474 116 L N -0.137 121.162 121.223 0.127 0.000 2.478 116 L HA 0.207 4.564 4.340 0.027 0.000 0.223 116 L C 1.650 178.524 176.870 0.007 0.000 1.140 116 L CA 1.113 55.929 54.840 -0.039 0.000 0.842 116 L CB -0.223 41.677 42.059 -0.265 0.000 0.953 116 L HN 1.197 nan 8.230 nan 0.000 0.452 117 G N -0.300 108.542 108.800 0.070 0.000 2.179 117 G HA2 -0.213 3.763 3.960 0.027 0.000 0.220 117 G HA3 -0.213 3.763 3.960 0.027 0.000 0.220 117 G C 0.311 175.230 174.900 0.031 0.000 0.990 117 G CA -0.225 44.913 45.100 0.065 0.000 0.646 117 G HN 0.297 nan 8.290 nan 0.000 0.517 118 K N -0.483 119.905 120.400 -0.019 0.000 2.416 118 K HA 0.658 4.995 4.320 0.027 0.000 0.244 118 K C 1.441 177.967 176.600 -0.123 0.000 1.044 118 K CA 0.037 56.281 56.287 -0.071 0.000 0.972 118 K CB 0.729 33.155 32.500 -0.122 0.000 1.286 118 K HN 0.202 nan 8.250 nan 0.000 0.500 119 T N -2.346 112.116 114.554 -0.154 0.000 3.129 119 T HA 0.088 4.455 4.350 0.027 0.000 0.267 119 T C -0.353 174.145 174.700 -0.335 0.000 1.018 119 T CA -0.466 61.550 62.100 -0.139 0.000 0.903 119 T CB -0.388 68.486 68.868 0.009 0.000 1.067 119 T HN 0.555 nan 8.240 nan 0.000 0.549 120 D N 0.263 120.346 120.400 -0.528 0.000 2.340 120 D HA 0.341 4.998 4.640 0.027 0.000 0.240 120 D C -0.971 174.884 176.300 -0.742 0.000 1.001 120 D CA -1.331 52.414 54.000 -0.426 0.000 0.888 120 D CB 0.846 41.597 40.800 -0.082 0.000 1.310 120 D HN 0.191 nan 8.370 nan 0.000 0.474 121 Y N -0.588 119.812 120.300 0.166 0.000 2.685 121 Y HA 0.150 4.717 4.550 0.030 0.000 0.257 121 Y C 0.770 176.779 175.900 0.182 0.000 1.053 121 Y CA -0.610 57.587 58.100 0.163 0.000 1.106 121 Y CB 0.193 38.682 38.460 0.048 0.000 1.193 121 Y HN 0.613 nan 8.280 nan 0.000 0.602 122 H N -2.271 116.949 119.070 0.251 0.000 2.652 122 H HA 0.028 4.584 4.556 -0.001 0.000 0.274 122 H C 1.357 176.767 175.328 0.135 0.000 1.021 122 H CA 0.165 56.332 56.048 0.199 0.000 1.187 122 H CB -0.442 29.423 29.762 0.171 0.000 1.505 122 H HN 0.561 nan 8.280 nan 0.000 0.530 123 Y N 1.559 121.810 120.300 -0.081 0.000 2.207 123 Y HA -0.180 4.376 4.550 0.009 0.000 0.287 123 Y C 2.537 178.480 175.900 0.071 0.000 1.156 123 Y CA 1.459 59.544 58.100 -0.024 0.000 1.182 123 Y CB -0.549 37.864 38.460 -0.079 0.000 0.979 123 Y HN 0.203 nan 8.280 nan 0.000 0.521 124 Q N 0.495 120.054 119.800 -0.402 0.000 2.079 124 Q HA -0.166 4.191 4.340 0.027 0.000 0.200 124 Q C 2.235 178.202 176.000 -0.055 0.000 0.974 124 Q CA 1.641 57.336 55.803 -0.179 0.000 0.840 124 Q CB -0.211 28.290 28.738 -0.395 0.000 0.898 124 Q HN 0.594 nan 8.270 nan 0.000 0.430 125 L N 1.135 122.351 121.223 -0.011 0.000 2.046 125 L HA -0.178 4.178 4.340 0.027 0.000 0.208 125 L C 2.002 178.814 176.870 -0.097 0.000 1.077 125 L CA 1.869 56.667 54.840 -0.070 0.000 0.747 125 L CB -0.415 41.734 42.059 0.151 0.000 0.896 125 L HN 0.182 nan 8.230 nan 0.000 0.432 126 E N -0.466 119.753 120.200 0.032 0.000 2.110 126 E HA -0.225 4.141 4.350 0.027 0.000 0.193 126 E C 2.210 178.785 176.600 -0.041 0.000 0.988 126 E CA 1.759 58.180 56.400 0.035 0.000 0.804 126 E CB -0.391 29.395 29.700 0.143 0.000 0.745 126 E HN 0.596 nan 8.360 nan 0.000 0.458 127 M N 0.341 119.924 119.600 -0.029 0.000 2.086 127 M HA -0.139 4.357 4.480 0.027 0.000 0.261 127 M C 2.403 178.474 176.300 -0.382 0.000 1.067 127 M CA 1.718 56.963 55.300 -0.092 0.000 1.116 127 M CB -0.362 32.309 32.600 0.119 0.000 1.348 127 M HN 0.060 nan 8.290 nan 0.000 0.407 128 A N 0.385 122.854 122.820 -0.585 0.000 1.978 128 A HA -0.181 4.156 4.320 0.027 0.000 0.220 128 A C 2.036 179.323 177.584 -0.495 0.000 1.170 128 A CA 1.663 53.168 52.037 -0.887 0.000 0.636 128 A CB -0.600 17.683 19.000 -1.195 0.000 0.810 128 A HN 0.455 nan 8.150 nan 0.000 0.448 129 K N 0.036 120.250 120.400 -0.310 0.000 2.281 129 K HA -0.100 4.237 4.320 0.027 0.000 0.203 129 K C 1.232 177.720 176.600 -0.187 0.000 1.046 129 K CA 1.155 57.335 56.287 -0.178 0.000 0.938 129 K CB -0.185 32.257 32.500 -0.097 0.000 0.737 129 K HN 0.491 nan 8.250 nan 0.000 0.458 130 N N 1.073 119.634 118.700 -0.231 0.000 2.459 130 N HA -0.059 4.697 4.740 0.027 0.000 0.181 130 N C 1.351 176.674 175.510 -0.311 0.000 1.046 130 N CA 1.024 53.943 53.050 -0.219 0.000 0.904 130 N CB 0.297 38.680 38.487 -0.172 0.000 0.964 130 N HN 0.392 nan 8.380 nan 0.000 0.444 131 I N -2.669 117.680 120.570 -0.368 0.000 3.994 131 I HA 0.256 4.442 4.170 0.027 0.000 0.323 131 I C -0.322 175.607 176.117 -0.314 0.000 1.501 131 I CA -0.480 60.555 61.300 -0.442 0.000 1.112 131 I CB 0.598 38.379 38.000 -0.365 0.000 1.254 131 I HN -0.241 nan 8.210 nan 0.000 0.495 132 T N -2.798 111.647 114.554 -0.181 0.000 2.901 132 T HA 0.750 5.116 4.350 0.027 0.000 0.293 132 T C 0.629 175.433 174.700 0.172 0.000 1.084 132 T CA -0.096 62.045 62.100 0.069 0.000 1.008 132 T CB 2.410 71.291 68.868 0.022 0.000 1.170 132 T HN 0.021 nan 8.240 nan 0.000 0.509 133 A N 0.292 123.234 122.820 0.204 0.000 2.132 133 A HA 0.747 5.083 4.320 0.027 0.000 0.213 133 A C 1.076 178.699 177.584 0.065 0.000 1.154 133 A CA 0.569 52.689 52.037 0.139 0.000 0.753 133 A CB -0.596 18.435 19.000 0.051 0.000 0.826 133 A HN 1.651 nan 8.150 nan 0.000 0.469 134 A N -1.626 121.229 122.820 0.058 0.000 2.594 134 A HA 0.708 5.045 4.320 0.027 0.000 0.296 134 A C -0.862 176.786 177.584 0.108 0.000 1.061 134 A CA 0.164 52.243 52.037 0.070 0.000 0.689 134 A CB 0.501 19.483 19.000 -0.029 0.000 1.280 134 A HN 1.649 nan 8.150 nan 0.000 0.406 135 A N 1.713 124.619 122.820 0.145 0.000 2.456 135 A HA 0.744 5.081 4.320 0.027 0.000 0.288 135 A C -1.292 176.414 177.584 0.203 0.000 1.042 135 A CA -0.362 51.808 52.037 0.223 0.000 0.738 135 A CB 1.194 20.271 19.000 0.128 0.000 1.266 135 A HN 0.643 nan 8.150 nan 0.000 0.407 136 E N 0.794 121.115 120.200 0.201 0.000 2.314 136 E HA 0.655 5.022 4.350 0.027 0.000 0.272 136 E C -0.708 175.896 176.600 0.007 0.000 0.884 136 E CA -0.596 55.851 56.400 0.078 0.000 0.753 136 E CB 2.448 32.170 29.700 0.038 0.000 1.213 136 E HN 0.906 nan 8.360 nan 0.000 0.432 137 A N 3.346 126.108 122.820 -0.097 0.000 2.292 137 A HA 0.676 5.013 4.320 0.027 0.000 0.319 137 A C -0.248 177.024 177.584 -0.519 0.000 1.206 137 A CA -0.603 51.238 52.037 -0.327 0.000 0.835 137 A CB 0.293 19.023 19.000 -0.450 0.000 1.164 137 A HN 0.550 nan 8.150 nan 0.000 0.505 138 I N 2.721 123.004 120.570 -0.478 0.000 2.328 138 I HA 0.261 4.448 4.170 0.027 0.000 0.287 138 I C -0.462 175.445 176.117 -0.350 0.000 1.012 138 I CA -0.117 60.971 61.300 -0.352 0.000 1.195 138 I CB 1.015 38.901 38.000 -0.190 0.000 1.350 138 I HN 0.799 nan 8.210 nan 0.000 0.464 139 Y N 3.037 123.304 120.300 -0.055 0.000 2.498 139 Y HA 0.115 4.677 4.550 0.021 0.000 0.259 139 Y C 1.355 177.234 175.900 -0.036 0.000 1.086 139 Y CA -0.282 57.784 58.100 -0.057 0.000 1.287 139 Y CB 0.417 38.808 38.460 -0.116 0.000 1.146 139 Y HN 0.518 nan 8.280 nan 0.000 0.523 140 T N -3.688 110.917 114.554 0.084 0.000 2.906 140 T HA 0.363 4.730 4.350 0.027 0.000 0.295 140 T C -2.440 172.256 174.700 -0.007 0.000 1.061 140 T CA -2.398 59.727 62.100 0.041 0.000 1.000 140 T CB 2.695 71.584 68.868 0.034 0.000 1.103 140 T HN -0.350 nan 8.240 nan 0.000 0.486 141 P HA -0.007 nan 4.420 nan 0.000 0.217 141 P C 1.074 178.336 177.300 -0.062 0.000 1.150 141 P CA 0.979 64.058 63.100 -0.034 0.000 0.832 141 P CB 0.103 31.795 31.700 -0.014 0.000 0.787 142 E N -0.061 120.112 120.200 -0.045 0.000 2.204 142 E HA -0.171 4.195 4.350 0.027 0.000 0.195 142 E C 1.711 178.262 176.600 -0.081 0.000 0.990 142 E CA 1.040 57.407 56.400 -0.056 0.000 0.821 142 E CB -0.659 29.021 29.700 -0.033 0.000 0.750 142 E HN 0.459 nan 8.360 nan 0.000 0.477 143 E N -0.192 119.962 120.200 -0.076 0.000 2.435 143 E HA 0.065 4.432 4.350 0.027 0.000 0.195 143 E C 1.808 178.330 176.600 -0.130 0.000 1.029 143 E CA 0.404 56.752 56.400 -0.088 0.000 0.865 143 E CB 0.130 29.791 29.700 -0.064 0.000 0.833 143 E HN 0.258 nan 8.360 nan 0.000 0.510 144 A N 2.269 124.991 122.820 -0.163 0.000 1.858 144 A HA -0.089 4.247 4.320 0.027 0.000 0.216 144 A C -0.319 177.068 177.584 -0.329 0.000 1.190 144 A CA 1.035 52.944 52.037 -0.213 0.000 0.617 144 A CB -1.355 17.521 19.000 -0.206 0.000 0.827 144 A HN 0.108 nan 8.150 nan 0.000 0.443 145 P HA -0.156 nan 4.420 nan 0.000 0.215 145 P C 1.746 178.893 177.300 -0.256 0.000 1.157 145 P CA 2.110 64.768 63.100 -0.736 0.000 0.874 145 P CB -0.135 31.168 31.700 -0.662 0.000 0.790 146 A N -0.380 122.347 122.820 -0.155 0.000 1.902 146 A HA -0.210 4.126 4.320 0.027 0.000 0.217 146 A C 2.110 179.683 177.584 -0.019 0.000 1.181 146 A CA 1.789 53.789 52.037 -0.061 0.000 0.623 146 A CB -1.012 17.948 19.000 -0.066 0.000 0.818 146 A HN 0.138 nan 8.150 nan 0.000 0.443 147 K N -0.488 119.882 120.400 -0.051 0.000 2.062 147 K HA 0.054 4.391 4.320 0.027 0.000 0.205 147 K C 1.778 178.393 176.600 0.026 0.000 1.051 147 K CA 1.265 57.549 56.287 -0.004 0.000 0.941 147 K CB -0.297 32.170 32.500 -0.054 0.000 0.719 147 K HN 0.513 nan 8.250 nan 0.000 0.440 148 I N 1.549 122.110 120.570 -0.014 0.000 2.142 148 I HA -0.305 3.882 4.170 0.027 0.000 0.240 148 I C 1.652 177.804 176.117 0.059 0.000 1.078 148 I CA 1.294 62.611 61.300 0.028 0.000 1.343 148 I CB -0.315 37.732 38.000 0.080 0.000 1.046 148 I HN 0.142 nan 8.210 nan 0.000 0.405 149 D N -0.337 120.119 120.400 0.092 0.000 2.117 149 D HA -0.242 4.415 4.640 0.027 0.000 0.197 149 D C 1.982 178.304 176.300 0.037 0.000 0.987 149 D CA 1.520 55.561 54.000 0.068 0.000 0.829 149 D CB -0.474 40.378 40.800 0.087 0.000 0.961 149 D HN 0.430 nan 8.370 nan 0.000 0.460 150 H N 0.745 119.802 119.070 -0.021 0.000 2.290 150 H HA -0.116 4.455 4.556 0.024 0.000 0.298 150 H C 2.032 177.344 175.328 -0.026 0.000 1.087 150 H CA 2.662 58.695 56.048 -0.025 0.000 1.291 150 H CB -0.326 29.422 29.762 -0.024 0.000 1.369 150 H HN 0.060 nan 8.280 nan 0.000 0.492 151 V N -0.979 118.853 119.914 -0.137 0.000 2.427 151 V HA -0.131 4.006 4.120 0.027 0.000 0.248 151 V C 2.421 178.420 176.094 -0.158 0.000 1.051 151 V CA 1.905 64.096 62.300 -0.182 0.000 1.048 151 V CB -0.775 31.021 31.823 -0.045 0.000 0.666 151 V HN 0.468 nan 8.190 nan 0.000 0.456 152 I N -0.090 120.410 120.570 -0.117 0.000 2.202 152 I HA -0.164 4.023 4.170 0.027 0.000 0.242 152 I C 2.886 178.896 176.117 -0.177 0.000 1.091 152 I CA 1.859 63.083 61.300 -0.127 0.000 1.368 152 I CB -0.434 37.499 38.000 -0.111 0.000 1.058 152 I HN 0.253 nan 8.210 nan 0.000 0.410 153 K N 0.236 120.528 120.400 -0.179 0.000 2.063 153 K HA -0.162 4.174 4.320 0.027 0.000 0.208 153 K C 2.105 178.600 176.600 -0.176 0.000 1.048 153 K CA 1.930 58.107 56.287 -0.184 0.000 0.928 153 K CB -0.245 32.179 32.500 -0.127 0.000 0.713 153 K HN 0.329 nan 8.250 nan 0.000 0.442 154 T N 0.893 115.313 114.554 -0.223 0.000 2.777 154 T HA -0.118 4.248 4.350 0.027 0.000 0.266 154 T C 1.942 176.559 174.700 -0.138 0.000 1.040 154 T CA 1.276 63.254 62.100 -0.202 0.000 1.141 154 T CB -0.213 68.467 68.868 -0.312 0.000 0.868 154 T HN 0.316 nan 8.240 nan 0.000 0.444 155 A N 1.479 124.220 122.820 -0.131 0.000 1.883 155 A HA -0.039 4.298 4.320 0.027 0.000 0.217 155 A C 2.301 179.833 177.584 -0.087 0.000 1.186 155 A CA 1.369 53.351 52.037 -0.092 0.000 0.624 155 A CB -0.931 18.026 19.000 -0.071 0.000 0.822 155 A HN 0.482 nan 8.150 nan 0.000 0.444 156 L N -1.379 119.778 121.223 -0.110 0.000 2.093 156 L HA -0.140 4.216 4.340 0.027 0.000 0.208 156 L C 2.811 179.648 176.870 -0.054 0.000 1.085 156 L CA 1.663 56.449 54.840 -0.089 0.000 0.755 156 L CB -0.468 41.478 42.059 -0.188 0.000 0.904 156 L HN 0.461 nan 8.230 nan 0.000 0.435 157 R N 0.151 120.611 120.500 -0.068 0.000 2.062 157 R HA -0.109 4.248 4.340 0.027 0.000 0.229 157 R C 1.962 178.243 176.300 -0.032 0.000 1.128 157 R CA 1.098 57.177 56.100 -0.035 0.000 0.960 157 R CB 0.132 30.413 30.300 -0.032 0.000 0.855 157 R HN 0.246 nan 8.270 nan 0.000 0.432 158 E N 0.807 120.973 120.200 -0.057 0.000 2.435 158 E HA -0.028 4.339 4.350 0.027 0.000 0.195 158 E C -0.133 176.409 176.600 -0.097 0.000 1.029 158 E CA 0.190 56.548 56.400 -0.070 0.000 0.865 158 E CB 0.330 29.980 29.700 -0.082 0.000 0.833 158 E HN 0.112 nan 8.360 nan 0.000 0.510 159 K N 1.246 121.596 120.400 -0.084 0.000 3.419 159 K HA -0.152 4.185 4.320 0.027 0.000 0.272 159 K C -0.309 176.203 176.600 -0.147 0.000 0.973 159 K CA 0.722 56.956 56.287 -0.089 0.000 0.749 159 K CB -1.191 31.264 32.500 -0.075 0.000 1.403 159 K HN 0.085 nan 8.250 nan 0.000 0.456 160 K N -0.594 119.716 120.400 -0.150 0.000 2.536 160 K HA 0.495 4.832 4.320 0.027 0.000 0.269 160 K C -2.608 173.941 176.600 -0.086 0.000 0.965 160 K CA -1.848 54.308 56.287 -0.218 0.000 0.860 160 K CB 2.423 34.719 32.500 -0.340 0.000 1.423 160 K HN -0.119 nan 8.250 nan 0.000 0.438 161 P HA 0.272 nan 4.420 nan 0.000 0.276 161 P C -0.412 176.923 177.300 0.059 0.000 1.252 161 P CA -0.456 62.663 63.100 0.032 0.000 0.802 161 P CB 0.935 32.667 31.700 0.054 0.000 1.035 162 V N -1.688 118.262 119.914 0.061 0.000 3.160 162 V HA 0.633 4.769 4.120 0.027 0.000 0.310 162 V C -1.592 174.587 176.094 0.142 0.000 1.181 162 V CA -1.109 61.238 62.300 0.078 0.000 1.047 162 V CB 2.056 33.891 31.823 0.019 0.000 1.068 162 V HN 0.574 nan 8.190 nan 0.000 0.441 163 Y N 1.388 121.695 120.300 0.011 0.000 2.391 163 Y HA 0.842 5.420 4.550 0.046 0.000 0.341 163 Y C -1.360 174.556 175.900 0.027 0.000 0.965 163 Y CA -0.953 57.167 58.100 0.034 0.000 1.067 163 Y CB 1.900 40.381 38.460 0.035 0.000 1.199 163 Y HN 0.844 nan 8.280 nan 0.000 0.450 164 L N 6.303 127.187 121.223 -0.566 0.000 2.408 164 L HA 0.482 4.839 4.340 0.027 0.000 0.268 164 L C -1.234 175.180 176.870 -0.760 0.000 0.986 164 L CA -0.828 53.714 54.840 -0.496 0.000 0.820 164 L CB 2.345 44.263 42.059 -0.235 0.000 1.303 164 L HN 0.748 nan 8.230 nan 0.000 0.411 165 E N 3.891 123.773 120.200 -0.530 0.000 2.212 165 E HA 0.713 5.079 4.350 0.027 0.000 0.268 165 E C -1.289 175.198 176.600 -0.188 0.000 0.902 165 E CA -0.800 55.419 56.400 -0.300 0.000 0.779 165 E CB 2.752 32.407 29.700 -0.075 0.000 1.172 165 E HN 0.440 nan 8.360 nan 0.000 0.409 166 I N 1.988 122.491 120.570 -0.111 0.000 2.468 166 I HA 0.366 4.553 4.170 0.027 0.000 0.285 166 I C -0.134 175.970 176.117 -0.022 0.000 1.039 166 I CA -1.141 60.113 61.300 -0.078 0.000 1.074 166 I CB 1.885 39.852 38.000 -0.054 0.000 1.228 166 I HN 0.774 nan 8.210 nan 0.000 0.436 167 A N 4.440 127.264 122.820 0.008 0.000 2.567 167 A HA -0.017 4.319 4.320 0.027 0.000 0.240 167 A C 1.486 179.102 177.584 0.054 0.000 1.053 167 A CA 0.102 52.177 52.037 0.063 0.000 0.755 167 A CB -0.023 19.066 19.000 0.149 0.000 0.978 167 A HN 1.121 nan 8.150 nan 0.000 0.507 168 C N 2.053 121.396 119.300 0.071 0.000 2.419 168 C HA -0.101 4.376 4.460 0.027 0.000 0.281 168 C C 1.818 176.853 174.990 0.074 0.000 1.336 168 C CA 0.915 59.994 59.018 0.101 0.000 1.770 168 C CB -1.334 26.519 27.740 0.188 0.000 1.929 168 C HN 0.912 nan 8.230 nan 0.000 0.509 169 N N 2.502 121.242 118.700 0.066 0.000 2.398 169 N HA 0.004 4.761 4.740 0.027 0.000 0.188 169 N C 1.150 176.686 175.510 0.043 0.000 1.122 169 N CA 0.998 54.079 53.050 0.051 0.000 0.866 169 N CB -0.749 37.767 38.487 0.048 0.000 0.970 169 N HN 0.867 nan 8.380 nan 0.000 0.462 170 I N -4.856 115.739 120.570 0.043 0.000 4.082 170 I HA 0.475 4.662 4.170 0.027 0.000 0.337 170 I C 1.695 177.827 176.117 0.025 0.000 1.352 170 I CA -0.368 60.951 61.300 0.032 0.000 1.097 170 I CB 0.209 38.226 38.000 0.029 0.000 1.048 170 I HN -0.054 nan 8.210 nan 0.000 0.393 171 A N 1.394 124.232 122.820 0.030 0.000 1.940 171 A HA -0.120 4.216 4.320 0.027 0.000 0.219 171 A C 2.220 179.824 177.584 0.033 0.000 1.176 171 A CA 2.199 54.254 52.037 0.030 0.000 0.631 171 A CB -0.639 18.383 19.000 0.036 0.000 0.814 171 A HN 0.502 nan 8.150 nan 0.000 0.446 172 S N -0.650 115.068 115.700 0.030 0.000 2.577 172 S HA 0.339 4.825 4.470 0.027 0.000 0.219 172 S C 0.452 175.068 174.600 0.027 0.000 0.962 172 S CA -0.246 57.971 58.200 0.028 0.000 0.921 172 S CB -0.187 63.027 63.200 0.023 0.000 0.789 172 S HN 0.504 nan 8.310 nan 0.000 0.497 173 M N 2.584 122.200 119.600 0.027 0.000 2.250 173 M HA 0.308 4.804 4.480 0.027 0.000 0.344 173 M C -2.600 173.719 176.300 0.031 0.000 1.150 173 M CA -2.095 53.220 55.300 0.025 0.000 1.147 173 M CB 0.261 32.873 32.600 0.019 0.000 1.498 173 M HN -0.195 nan 8.290 nan 0.000 0.461 174 P HA 0.122 nan 4.420 nan 0.000 0.269 174 P C -1.058 176.265 177.300 0.039 0.000 1.209 174 P CA -0.457 62.671 63.100 0.047 0.000 0.776 174 P CB 0.416 32.139 31.700 0.038 0.000 0.876 175 C N -0.036 119.303 119.300 0.064 0.000 3.335 175 C HA 0.886 5.363 4.460 0.027 0.000 0.356 175 C C 0.141 175.174 174.990 0.072 0.000 1.570 175 C CA -1.088 57.943 59.018 0.022 0.000 1.271 175 C CB 0.981 28.683 27.740 -0.063 0.000 1.873 175 C HN 0.647 nan 8.230 nan 0.000 0.439 176 A N 0.585 123.420 122.820 0.024 0.000 2.429 176 A HA 0.613 4.949 4.320 0.027 0.000 0.242 176 A C 0.556 178.245 177.584 0.175 0.000 1.088 176 A CA 0.501 52.584 52.037 0.076 0.000 0.784 176 A CB -0.476 18.544 19.000 0.033 0.000 1.038 176 A HN 2.377 nan 8.150 nan 0.000 0.501 177 A N 1.142 124.029 122.820 0.111 0.000 2.293 177 A HA 0.689 5.025 4.320 0.027 0.000 0.302 177 A C -2.458 175.028 177.584 -0.163 0.000 1.119 177 A CA -1.545 50.408 52.037 -0.140 0.000 0.823 177 A CB -0.257 18.720 19.000 -0.037 0.000 1.097 177 A HN 0.634 nan 8.150 nan 0.000 0.491 178 P HA 0.359 nan 4.420 nan 0.000 0.279 178 P C 0.510 177.650 177.300 -0.265 0.000 1.239 178 P CA 0.084 62.867 63.100 -0.528 0.000 0.789 178 P CB 1.017 32.163 31.700 -0.923 0.000 0.933 179 G N 3.100 111.818 108.800 -0.137 0.000 2.489 179 G HA2 0.374 4.350 3.960 0.027 0.000 0.271 179 G HA3 0.374 4.350 3.960 0.027 0.000 0.271 179 G C -2.355 172.496 174.900 -0.083 0.000 1.427 179 G CA -1.134 43.918 45.100 -0.080 0.000 1.057 179 G HN 0.335 nan 8.290 nan 0.000 0.532 180 P HA 0.238 nan 4.420 nan 0.000 0.269 180 P C 0.604 177.899 177.300 -0.009 0.000 1.209 180 P CA 0.386 63.473 63.100 -0.022 0.000 0.776 180 P CB 1.043 32.741 31.700 -0.004 0.000 0.876 181 A N 2.629 125.457 122.820 0.014 0.000 1.978 181 A HA -0.190 4.147 4.320 0.027 0.000 0.220 181 A C 2.118 179.800 177.584 0.163 0.000 1.170 181 A CA 2.097 54.178 52.037 0.074 0.000 0.636 181 A CB -1.660 17.407 19.000 0.112 0.000 0.810 181 A HN 0.623 nan 8.150 nan 0.000 0.448 182 S N 0.353 116.127 115.700 0.124 0.000 2.402 182 S HA -0.083 4.404 4.470 0.027 0.000 0.233 182 S C 1.972 176.655 174.600 0.138 0.000 1.030 182 S CA 1.321 59.610 58.200 0.148 0.000 1.003 182 S CB -0.719 62.519 63.200 0.064 0.000 0.813 182 S HN 0.954 nan 8.310 nan 0.000 0.477 183 A N 1.721 124.580 122.820 0.065 0.000 2.019 183 A HA 0.190 4.527 4.320 0.027 0.000 0.219 183 A C 2.198 179.774 177.584 -0.013 0.000 1.164 183 A CA 1.136 53.188 52.037 0.025 0.000 0.644 183 A CB -0.713 18.289 19.000 0.002 0.000 0.805 183 A HN 0.575 nan 8.150 nan 0.000 0.449 184 L N -2.439 118.745 121.223 -0.065 0.000 2.313 184 L HA 0.005 4.362 4.340 0.027 0.000 0.214 184 L C 1.521 178.138 176.870 -0.423 0.000 1.119 184 L CA 0.667 55.338 54.840 -0.281 0.000 0.809 184 L CB -0.249 41.542 42.059 -0.448 0.000 0.933 184 L HN 0.391 nan 8.230 nan 0.000 0.449 185 F N -1.199 118.733 119.950 -0.029 0.000 2.695 185 F HA 0.137 4.681 4.527 0.029 0.000 0.303 185 F C 1.025 176.807 175.800 -0.030 0.000 1.091 185 F CA -0.770 57.210 58.000 -0.033 0.000 1.300 185 F CB -0.288 38.689 39.000 -0.038 0.000 1.071 185 F HN -0.033 nan 8.300 nan 0.000 0.578 186 N N 1.853 120.615 118.700 0.104 0.000 2.411 186 N HA 0.015 4.772 4.740 0.027 0.000 0.265 186 N C -0.882 174.655 175.510 0.045 0.000 1.266 186 N CA 0.628 53.717 53.050 0.064 0.000 0.889 186 N CB 0.109 38.621 38.487 0.041 0.000 1.069 186 N HN 0.064 nan 8.380 nan 0.000 0.476 187 D N 1.224 121.653 120.400 0.049 0.000 2.570 187 D HA 0.239 4.895 4.640 0.027 0.000 0.244 187 D C -0.976 175.372 176.300 0.080 0.000 1.178 187 D CA -0.553 53.480 54.000 0.056 0.000 0.881 187 D CB 1.130 41.956 40.800 0.044 0.000 1.453 187 D HN 0.432 nan 8.370 nan 0.000 0.447 188 E N 0.347 120.617 120.200 0.117 0.000 2.442 188 E HA 0.408 4.775 4.350 0.027 0.000 0.262 188 E C -0.339 176.399 176.600 0.231 0.000 1.004 188 E CA -0.163 56.317 56.400 0.133 0.000 0.928 188 E CB 0.693 30.454 29.700 0.101 0.000 0.937 188 E HN 0.405 nan 8.360 nan 0.000 0.446 189 A N 2.647 125.558 122.820 0.151 0.000 2.287 189 A HA 0.285 4.621 4.320 0.027 0.000 0.273 189 A C 0.078 177.754 177.584 0.153 0.000 1.091 189 A CA -0.581 51.560 52.037 0.174 0.000 0.817 189 A CB 0.732 19.785 19.000 0.088 0.000 1.069 189 A HN 0.547 nan 8.150 nan 0.000 0.492 190 S N 0.259 116.063 115.700 0.174 0.000 2.568 190 S HA 0.130 4.616 4.470 0.027 0.000 0.282 190 S C 0.038 174.643 174.600 0.008 0.000 1.338 190 S CA -0.020 58.194 58.200 0.023 0.000 1.045 190 S CB 0.317 63.550 63.200 0.054 0.000 0.873 190 S HN 0.740 nan 8.310 nan 0.000 0.516 191 D N 1.144 121.531 120.400 -0.021 0.000 2.382 191 D HA 0.058 4.715 4.640 0.027 0.000 0.259 191 D C 1.049 177.352 176.300 0.005 0.000 1.224 191 D CA 0.036 54.035 54.000 -0.002 0.000 0.894 191 D CB 0.662 41.463 40.800 0.000 0.000 1.127 191 D HN 0.537 nan 8.370 nan 0.000 0.487 192 E N 3.735 123.941 120.200 0.009 0.000 2.049 192 E HA -0.236 4.130 4.350 0.027 0.000 0.198 192 E C 1.791 178.392 176.600 0.001 0.000 1.007 192 E CA 1.936 58.340 56.400 0.006 0.000 0.809 192 E CB -0.297 29.408 29.700 0.008 0.000 0.749 192 E HN 0.580 nan 8.360 nan 0.000 0.450 193 A N -0.270 122.556 122.820 0.010 0.000 1.933 193 A HA -0.166 4.170 4.320 0.027 0.000 0.218 193 A C 2.422 180.015 177.584 0.015 0.000 1.175 193 A CA 1.976 54.023 52.037 0.016 0.000 0.628 193 A CB -0.663 18.355 19.000 0.031 0.000 0.814 193 A HN 0.301 nan 8.150 nan 0.000 0.444 194 S N -0.587 115.131 115.700 0.029 0.000 2.387 194 S HA -0.089 4.397 4.470 0.027 0.000 0.226 194 S C 1.846 176.378 174.600 -0.113 0.000 1.026 194 S CA 1.221 59.447 58.200 0.043 0.000 0.972 194 S CB -0.398 62.865 63.200 0.104 0.000 0.814 194 S HN 0.510 nan 8.310 nan 0.000 0.477 195 L N 3.014 124.198 121.223 -0.065 0.000 1.994 195 L HA -0.081 4.276 4.340 0.027 0.000 0.208 195 L C 1.687 178.499 176.870 -0.096 0.000 1.071 195 L CA 1.821 56.623 54.840 -0.063 0.000 0.745 195 L CB -1.015 41.038 42.059 -0.010 0.000 0.892 195 L HN 0.118 nan 8.230 nan 0.000 0.431 196 N N 0.270 118.924 118.700 -0.077 0.000 2.120 196 N HA -0.146 4.610 4.740 0.027 0.000 0.188 196 N C 1.815 177.251 175.510 -0.124 0.000 1.024 196 N CA 1.661 54.666 53.050 -0.075 0.000 0.852 196 N CB -0.550 37.914 38.487 -0.039 0.000 1.003 196 N HN 0.567 nan 8.380 nan 0.000 0.424 197 A N 0.871 123.586 122.820 -0.176 0.000 1.898 197 A HA 0.084 4.420 4.320 0.027 0.000 0.216 197 A C 2.363 179.601 177.584 -0.575 0.000 1.181 197 A CA 1.793 53.688 52.037 -0.238 0.000 0.620 197 A CB -0.782 18.176 19.000 -0.070 0.000 0.819 197 A HN 0.308 nan 8.150 nan 0.000 0.442 198 A N -0.477 121.772 122.820 -0.951 0.000 1.902 198 A HA 0.005 4.341 4.320 0.027 0.000 0.217 198 A C 2.227 179.687 177.584 -0.207 0.000 1.181 198 A CA 1.802 53.266 52.037 -0.955 0.000 0.623 198 A CB -0.908 17.641 19.000 -0.751 0.000 0.818 198 A HN 0.376 nan 8.150 nan 0.000 0.443 199 V N 0.090 119.945 119.914 -0.097 0.000 2.295 199 V HA -0.246 3.891 4.120 0.027 0.000 0.246 199 V C 2.614 178.680 176.094 -0.046 0.000 1.049 199 V CA 2.424 64.689 62.300 -0.059 0.000 1.024 199 V CB -0.767 30.991 31.823 -0.108 0.000 0.648 199 V HN 0.734 nan 8.190 nan 0.000 0.447 200 E N 0.481 120.646 120.200 -0.060 0.000 2.110 200 E HA -0.223 4.143 4.350 0.027 0.000 0.193 200 E C 2.137 178.754 176.600 0.027 0.000 0.988 200 E CA 1.468 57.860 56.400 -0.014 0.000 0.804 200 E CB -0.234 29.461 29.700 -0.009 0.000 0.745 200 E HN 0.567 nan 8.360 nan 0.000 0.458 201 E N -0.373 119.840 120.200 0.022 0.000 2.150 201 E HA -0.105 4.261 4.350 0.027 0.000 0.193 201 E C 2.068 178.754 176.600 0.144 0.000 0.985 201 E CA 1.449 57.913 56.400 0.106 0.000 0.814 201 E CB -0.303 29.499 29.700 0.171 0.000 0.752 201 E HN 0.336 nan 8.360 nan 0.000 0.466 202 T N 2.015 116.637 114.554 0.113 0.000 2.737 202 T HA -0.071 4.296 4.350 0.027 0.000 0.265 202 T C 2.153 176.960 174.700 0.179 0.000 1.038 202 T CA 0.713 62.911 62.100 0.163 0.000 1.144 202 T CB -0.198 68.759 68.868 0.147 0.000 0.866 202 T HN 0.095 nan 8.240 nan 0.000 0.434 203 L N 0.415 121.702 121.223 0.108 0.000 2.046 203 L HA -0.125 4.232 4.340 0.027 0.000 0.208 203 L C 2.638 179.570 176.870 0.103 0.000 1.077 203 L CA 1.453 56.348 54.840 0.091 0.000 0.747 203 L CB -0.491 41.598 42.059 0.050 0.000 0.896 203 L HN 0.231 nan 8.230 nan 0.000 0.432 204 K N -0.555 119.913 120.400 0.114 0.000 2.057 204 K HA -0.205 4.131 4.320 0.027 0.000 0.207 204 K C 2.034 178.719 176.600 0.141 0.000 1.049 204 K CA 1.509 57.863 56.287 0.111 0.000 0.931 204 K CB -0.276 32.293 32.500 0.115 0.000 0.714 204 K HN 0.062 nan 8.250 nan 0.000 0.440 205 F N 1.829 121.809 119.950 0.050 0.000 2.134 205 F HA -0.106 4.438 4.527 0.028 0.000 0.299 205 F C 1.712 177.539 175.800 0.045 0.000 1.097 205 F CA 1.245 59.275 58.000 0.051 0.000 1.264 205 F CB 0.031 39.070 39.000 0.065 0.000 1.001 205 F HN -0.035 nan 8.300 nan 0.000 0.479 206 I N -2.216 118.423 120.570 0.115 0.000 3.875 206 I HA 0.367 4.553 4.170 0.027 0.000 0.329 206 I C 1.865 177.977 176.117 -0.009 0.000 1.295 206 I CA 0.603 61.916 61.300 0.021 0.000 1.129 206 I CB -0.782 37.296 38.000 0.130 0.000 1.008 206 I HN 0.035 nan 8.210 nan 0.000 0.413 207 A N 2.466 125.282 122.820 -0.006 0.000 1.892 207 A HA -0.192 4.144 4.320 0.027 0.000 0.218 207 A C 1.333 178.899 177.584 -0.030 0.000 1.188 207 A CA 2.064 54.098 52.037 -0.006 0.000 0.631 207 A CB -0.709 18.293 19.000 0.002 0.000 0.822 207 A HN 0.597 nan 8.150 nan 0.000 0.447 208 N N -0.543 118.118 118.700 -0.065 0.000 2.467 208 N HA 0.253 5.009 4.740 0.027 0.000 0.278 208 N C -0.783 174.667 175.510 -0.101 0.000 1.306 208 N CA -0.003 53.006 53.050 -0.069 0.000 0.905 208 N CB 0.641 39.089 38.487 -0.064 0.000 1.236 208 N HN 0.348 nan 8.380 nan 0.000 0.509 209 R N -0.086 120.352 120.500 -0.104 0.000 2.487 209 R HA 0.151 4.507 4.340 0.027 0.000 0.288 209 R C -0.205 176.066 176.300 -0.049 0.000 1.394 209 R CA -0.323 55.713 56.100 -0.107 0.000 1.155 209 R CB 1.117 31.306 30.300 -0.185 0.000 1.156 209 R HN 0.028 nan 8.270 nan 0.000 0.553 210 D N 1.859 122.238 120.400 -0.035 0.000 2.183 210 D HA -0.069 4.588 4.640 0.027 0.000 0.203 210 D C -0.136 176.163 176.300 -0.003 0.000 0.969 210 D CA 1.119 55.112 54.000 -0.012 0.000 0.842 210 D CB 0.535 41.331 40.800 -0.006 0.000 0.957 210 D HN 0.148 nan 8.370 nan 0.000 0.484 211 K N 0.628 121.019 120.400 -0.015 0.000 2.150 211 K HA 0.241 4.578 4.320 0.027 0.000 0.261 211 K C -1.031 175.572 176.600 0.004 0.000 1.127 211 K CA -0.303 55.979 56.287 -0.009 0.000 0.989 211 K CB 1.521 33.989 32.500 -0.054 0.000 1.475 211 K HN -0.049 nan 8.250 nan 0.000 0.391 212 V N 2.303 122.230 119.914 0.022 0.000 2.370 212 V HA 0.437 4.574 4.120 0.027 0.000 0.279 212 V C 0.118 176.231 176.094 0.032 0.000 1.029 212 V CA -0.847 61.480 62.300 0.045 0.000 0.870 212 V CB 1.271 33.131 31.823 0.062 0.000 0.984 212 V HN 0.684 nan 8.190 nan 0.000 0.451 213 A N 4.750 127.597 122.820 0.045 0.000 2.340 213 A HA 0.893 5.230 4.320 0.027 0.000 0.331 213 A C -0.742 176.868 177.584 0.043 0.000 1.140 213 A CA -0.598 51.452 52.037 0.022 0.000 0.801 213 A CB 1.697 20.709 19.000 0.020 0.000 1.234 213 A HN 0.635 nan 8.150 nan 0.000 0.469 214 V N 2.103 122.017 119.914 0.001 0.000 2.417 214 V HA 0.453 4.589 4.120 0.027 0.000 0.291 214 V C -0.787 175.295 176.094 -0.020 0.000 1.024 214 V CA -0.434 61.884 62.300 0.030 0.000 0.861 214 V CB 1.262 33.093 31.823 0.013 0.000 0.985 214 V HN 0.753 nan 8.190 nan 0.000 0.436 215 L N 6.408 127.648 121.223 0.027 0.000 2.294 215 L HA 0.594 4.950 4.340 0.027 0.000 0.283 215 L C -0.365 176.509 176.870 0.006 0.000 1.015 215 L CA 0.021 54.869 54.840 0.013 0.000 0.831 215 L CB 1.614 43.718 42.059 0.074 0.000 1.217 215 L HN 0.458 nan 8.230 nan 0.000 0.420 216 V N 5.287 125.185 119.914 -0.026 0.000 2.461 216 V HA 0.668 4.805 4.120 0.027 0.000 0.275 216 V C 0.919 177.006 176.094 -0.010 0.000 1.047 216 V CA 0.057 62.365 62.300 0.013 0.000 0.955 216 V CB 0.747 32.596 31.823 0.043 0.000 0.988 216 V HN 0.895 nan 8.190 nan 0.000 0.471 217 G N 2.469 111.269 108.800 -0.000 0.000 2.552 217 G HA2 0.452 4.429 3.960 0.027 0.000 0.324 217 G HA3 0.452 4.429 3.960 0.027 0.000 0.324 217 G C 0.768 175.686 174.900 0.031 0.000 1.217 217 G CA 0.158 45.215 45.100 -0.072 0.000 0.989 217 G HN 0.782 nan 8.290 nan 0.000 0.490 218 S N -1.286 114.385 115.700 -0.048 0.000 2.607 218 S HA 0.047 4.534 4.470 0.027 0.000 0.224 218 S C 1.242 175.968 174.600 0.211 0.000 0.969 218 S CA 0.413 58.652 58.200 0.064 0.000 0.927 218 S CB 0.029 63.159 63.200 -0.117 0.000 0.772 218 S HN 0.505 nan 8.310 nan 0.000 0.533 219 K N 0.194 120.647 120.400 0.087 0.000 2.397 219 K HA 0.337 4.674 4.320 0.027 0.000 0.202 219 K C 1.108 177.712 176.600 0.007 0.000 1.022 219 K CA -0.186 56.124 56.287 0.038 0.000 1.141 219 K CB 0.067 32.555 32.500 -0.020 0.000 0.857 219 K HN 0.194 nan 8.250 nan 0.000 0.514 220 L N 1.510 122.763 121.223 0.050 0.000 2.083 220 L HA -0.119 4.237 4.340 0.027 0.000 0.209 220 L C 2.332 179.089 176.870 -0.188 0.000 1.083 220 L CA 1.711 56.536 54.840 -0.026 0.000 0.752 220 L CB -0.202 41.900 42.059 0.072 0.000 0.899 220 L HN 0.095 nan 8.230 nan 0.000 0.433 221 R N -0.739 119.499 120.500 -0.437 0.000 2.090 221 R HA -0.090 4.266 4.340 0.027 0.000 0.228 221 R C 2.167 178.334 176.300 -0.221 0.000 1.110 221 R CA 1.169 56.991 56.100 -0.464 0.000 0.973 221 R CB -0.353 29.488 30.300 -0.766 0.000 0.869 221 R HN 0.418 nan 8.270 nan 0.000 0.440 222 A N 0.729 123.461 122.820 -0.147 0.000 1.978 222 A HA -0.093 4.243 4.320 0.027 0.000 0.220 222 A C 2.208 179.750 177.584 -0.068 0.000 1.170 222 A CA 1.659 53.646 52.037 -0.084 0.000 0.636 222 A CB -0.608 18.356 19.000 -0.060 0.000 0.810 222 A HN 0.530 nan 8.150 nan 0.000 0.448 223 A N -1.676 121.105 122.820 -0.065 0.000 2.208 223 A HA 0.399 4.736 4.320 0.027 0.000 0.209 223 A C 1.816 179.368 177.584 -0.054 0.000 1.161 223 A CA 1.173 53.187 52.037 -0.038 0.000 0.782 223 A CB -1.018 17.973 19.000 -0.015 0.000 0.816 223 A HN 1.894 nan 8.150 nan 0.000 0.477 224 G N -1.848 106.902 108.800 -0.084 0.000 2.225 224 G HA2 -0.038 3.939 3.960 0.027 0.000 0.267 224 G HA3 -0.038 3.939 3.960 0.027 0.000 0.267 224 G C 0.672 175.531 174.900 -0.069 0.000 1.024 224 G CA 0.479 45.527 45.100 -0.087 0.000 0.784 224 G HN 1.551 nan 8.290 nan 0.000 0.507 225 A N -0.998 121.787 122.820 -0.058 0.000 2.503 225 A HA 0.599 4.936 4.320 0.027 0.000 0.263 225 A C 1.501 179.085 177.584 0.001 0.000 1.258 225 A CA 1.071 53.098 52.037 -0.016 0.000 0.936 225 A CB 0.104 19.113 19.000 0.014 0.000 1.070 225 A HN 0.514 nan 8.150 nan 0.000 0.522 226 E N 0.204 120.380 120.200 -0.040 0.000 2.051 226 E HA -0.237 4.129 4.350 0.027 0.000 0.192 226 E C 1.790 178.389 176.600 -0.001 0.000 0.991 226 E CA 1.495 57.884 56.400 -0.018 0.000 0.799 226 E CB -0.027 29.622 29.700 -0.084 0.000 0.748 226 E HN 0.804 nan 8.360 nan 0.000 0.449 227 E N 0.510 120.694 120.200 -0.027 0.000 2.072 227 E HA -0.183 4.183 4.350 0.027 0.000 0.191 227 E C 1.995 178.603 176.600 0.014 0.000 0.985 227 E CA 0.968 57.353 56.400 -0.025 0.000 0.801 227 E CB -0.053 29.625 29.700 -0.037 0.000 0.750 227 E HN 0.228 nan 8.360 nan 0.000 0.452 228 A N 1.044 123.881 122.820 0.029 0.000 1.972 228 A HA -0.060 4.277 4.320 0.027 0.000 0.219 228 A C 2.369 180.030 177.584 0.129 0.000 1.169 228 A CA 1.575 53.647 52.037 0.057 0.000 0.635 228 A CB -0.681 18.341 19.000 0.037 0.000 0.810 228 A HN 0.416 nan 8.150 nan 0.000 0.446 229 A N -0.477 122.438 122.820 0.159 0.000 1.933 229 A HA -0.002 4.335 4.320 0.027 0.000 0.218 229 A C 2.200 180.001 177.584 0.362 0.000 1.175 229 A CA 1.775 53.986 52.037 0.291 0.000 0.628 229 A CB -0.830 18.363 19.000 0.321 0.000 0.814 229 A HN 0.379 nan 8.150 nan 0.000 0.444 230 V N 0.153 120.190 119.914 0.204 0.000 2.358 230 V HA -0.267 3.869 4.120 0.027 0.000 0.246 230 V C 2.424 178.586 176.094 0.114 0.000 1.047 230 V CA 2.290 64.654 62.300 0.106 0.000 1.035 230 V CB -0.685 31.073 31.823 -0.108 0.000 0.658 230 V HN 0.540 nan 8.190 nan 0.000 0.452 231 K N -0.547 119.912 120.400 0.098 0.000 2.032 231 K HA -0.209 4.127 4.320 0.027 0.000 0.209 231 K C 2.129 178.796 176.600 0.111 0.000 1.048 231 K CA 1.984 58.320 56.287 0.082 0.000 0.927 231 K CB -0.398 32.142 32.500 0.068 0.000 0.712 231 K HN 0.450 nan 8.250 nan 0.000 0.441 232 F N 1.762 121.722 119.950 0.017 0.000 2.102 232 F HA -0.144 4.400 4.527 0.028 0.000 0.298 232 F C 2.182 177.975 175.800 -0.011 0.000 1.105 232 F CA 1.303 59.297 58.000 -0.010 0.000 1.239 232 F CB -0.582 38.407 39.000 -0.018 0.000 0.991 232 F HN -0.032 nan 8.300 nan 0.000 0.474 233 A N 0.103 122.813 122.820 -0.183 0.000 1.902 233 A HA -0.194 4.142 4.320 0.027 0.000 0.217 233 A C 1.954 179.283 177.584 -0.426 0.000 1.181 233 A CA 2.016 53.848 52.037 -0.341 0.000 0.623 233 A CB -1.062 17.999 19.000 0.102 0.000 0.818 233 A HN 0.456 nan 8.150 nan 0.000 0.443 234 D N -0.059 120.245 120.400 -0.161 0.000 2.144 234 D HA -0.005 4.652 4.640 0.027 0.000 0.200 234 D C 2.166 178.385 176.300 -0.134 0.000 0.978 234 D CA 1.430 55.382 54.000 -0.079 0.000 0.833 234 D CB -0.343 40.496 40.800 0.066 0.000 0.961 234 D HN 0.435 nan 8.370 nan 0.000 0.470 235 A N 0.333 123.060 122.820 -0.155 0.000 1.929 235 A HA -0.060 4.276 4.320 0.027 0.000 0.216 235 A C 2.118 179.580 177.584 -0.203 0.000 1.176 235 A CA 0.722 52.684 52.037 -0.124 0.000 0.628 235 A CB -0.514 18.453 19.000 -0.055 0.000 0.816 235 A HN 0.242 nan 8.150 nan 0.000 0.444 236 L N -0.769 120.211 121.223 -0.406 0.000 2.131 236 L HA 0.209 4.566 4.340 0.027 0.000 0.206 236 L C 1.704 178.396 176.870 -0.298 0.000 1.087 236 L CA 1.949 56.544 54.840 -0.408 0.000 0.767 236 L CB -0.473 41.142 42.059 -0.741 0.000 0.917 236 L HN 0.690 nan 8.230 nan 0.000 0.441 237 G N -1.225 107.325 108.800 -0.416 0.000 2.168 237 G HA2 -0.256 3.721 3.960 0.027 0.000 0.257 237 G HA3 -0.256 3.721 3.960 0.027 0.000 0.257 237 G C 0.663 175.458 174.900 -0.175 0.000 0.997 237 G CA 0.327 45.247 45.100 -0.301 0.000 0.708 237 G HN 0.864 nan 8.290 nan 0.000 0.520 238 G N -0.685 107.963 108.800 -0.252 0.000 2.543 238 G HA2 0.779 4.755 3.960 0.027 0.000 0.290 238 G HA3 0.779 4.755 3.960 0.027 0.000 0.290 238 G C 0.417 175.277 174.900 -0.066 0.000 1.310 238 G CA 0.216 45.250 45.100 -0.110 0.000 1.025 238 G HN 1.494 nan 8.290 nan 0.000 0.502 239 A N -1.078 121.723 122.820 -0.032 0.000 2.363 239 A HA 0.571 4.908 4.320 0.027 0.000 0.270 239 A C -0.332 177.174 177.584 -0.130 0.000 1.121 239 A CA -0.257 51.740 52.037 -0.066 0.000 0.800 239 A CB 0.754 19.710 19.000 -0.073 0.000 1.052 239 A HN 0.827 nan 8.150 nan 0.000 0.493 240 V N 1.619 121.422 119.914 -0.184 0.000 2.487 240 V HA 0.702 4.838 4.120 0.027 0.000 0.298 240 V C 0.368 176.279 176.094 -0.306 0.000 1.028 240 V CA -0.153 61.980 62.300 -0.278 0.000 0.860 240 V CB 1.172 32.682 31.823 -0.520 0.000 0.991 240 V HN 1.240 nan 8.190 nan 0.000 0.427 241 A N 3.138 125.809 122.820 -0.248 0.000 2.380 241 A HA 0.948 5.285 4.320 0.027 0.000 0.315 241 A C 0.014 177.537 177.584 -0.102 0.000 1.101 241 A CA -0.551 51.338 52.037 -0.248 0.000 0.771 241 A CB 1.804 20.680 19.000 -0.207 0.000 1.287 241 A HN 0.893 nan 8.150 nan 0.000 0.436 242 T N -0.094 114.443 114.554 -0.029 0.000 2.859 242 T HA 0.640 5.006 4.350 0.027 0.000 0.281 242 T C 0.273 174.897 174.700 -0.127 0.000 1.005 242 T CA -0.561 61.523 62.100 -0.028 0.000 1.025 242 T CB 0.634 69.526 68.868 0.039 0.000 0.977 242 T HN 0.548 nan 8.240 nan 0.000 0.458 243 M N 1.953 121.452 119.600 -0.168 0.000 2.232 243 M HA 0.343 4.839 4.480 0.027 0.000 0.321 243 M C 1.921 177.945 176.300 -0.461 0.000 1.101 243 M CA -0.537 54.597 55.300 -0.276 0.000 1.181 243 M CB 0.396 32.837 32.600 -0.266 0.000 1.432 243 M HN 0.952 nan 8.290 nan 0.000 0.457 244 A N 1.599 123.949 122.820 -0.783 0.000 1.892 244 A HA -0.140 4.197 4.320 0.027 0.000 0.218 244 A C 2.054 179.077 177.584 -0.935 0.000 1.188 244 A CA 2.314 53.686 52.037 -1.108 0.000 0.631 244 A CB -1.064 16.513 19.000 -2.372 0.000 0.822 244 A HN 0.947 nan 8.150 nan 0.000 0.447 245 A N -1.126 121.174 122.820 -0.867 0.000 2.206 245 A HA 0.452 4.789 4.320 0.027 0.000 0.211 245 A C 1.853 179.081 177.584 -0.593 0.000 1.158 245 A CA 1.206 52.816 52.037 -0.712 0.000 0.761 245 A CB -0.521 18.124 19.000 -0.591 0.000 0.801 245 A HN 1.060 nan 8.150 nan 0.000 0.473 246 A N -0.587 121.879 122.820 -0.591 0.000 2.379 246 A HA 0.347 4.683 4.320 0.027 0.000 0.236 246 A C 0.853 178.032 177.584 -0.675 0.000 1.272 246 A CA -0.168 51.400 52.037 -0.782 0.000 0.886 246 A CB -0.354 18.456 19.000 -0.317 0.000 0.962 246 A HN 0.263 nan 8.150 nan 0.000 0.504 247 K N 1.314 121.453 120.400 -0.435 0.000 2.491 247 K HA 0.144 4.481 4.320 0.027 0.000 0.279 247 K C 1.020 177.478 176.600 -0.236 0.000 1.026 247 K CA 1.288 57.443 56.287 -0.220 0.000 1.070 247 K CB -0.148 32.334 32.500 -0.030 0.000 0.887 247 K HN 1.067 nan 8.250 nan 0.000 0.481 248 S N 2.726 118.368 115.700 -0.097 0.000 2.765 248 S HA -0.147 4.339 4.470 0.027 0.000 0.266 248 S C 0.689 175.424 174.600 0.226 0.000 1.302 248 S CA 0.806 59.014 58.200 0.014 0.000 1.274 248 S CB -2.188 61.018 63.200 0.009 0.000 1.559 248 S HN 0.503 nan 8.310 nan 0.000 0.658 249 F N 0.953 120.895 119.950 -0.013 0.000 2.811 249 F HA 0.594 5.137 4.527 0.026 0.000 0.301 249 F C 0.762 176.612 175.800 0.082 0.000 1.151 249 F CA -0.596 57.415 58.000 0.018 0.000 1.412 249 F CB -0.287 38.728 39.000 0.026 0.000 1.113 249 F HN 0.498 nan 8.300 nan 0.000 0.579 250 F N 1.705 121.682 119.950 0.046 0.000 2.578 250 F HA 0.515 5.059 4.527 0.027 0.000 0.311 250 F C -2.572 173.103 175.800 -0.210 0.000 1.094 250 F CA -2.838 55.127 58.000 -0.059 0.000 0.923 250 F CB 1.730 40.705 39.000 -0.041 0.000 1.230 250 F HN -0.328 nan 8.300 nan 0.000 0.450 251 P HA 0.127 nan 4.420 nan 0.000 0.271 251 P C -0.480 176.610 177.300 -0.350 0.000 1.233 251 P CA 0.209 63.058 63.100 -0.419 0.000 0.764 251 P CB 0.933 32.369 31.700 -0.440 0.000 0.825 252 E N 1.933 121.942 120.200 -0.318 0.000 2.435 252 E HA -0.089 4.278 4.350 0.027 0.000 0.195 252 E C 0.816 177.424 176.600 0.014 0.000 1.029 252 E CA 0.659 56.877 56.400 -0.304 0.000 0.865 252 E CB 0.192 29.769 29.700 -0.204 0.000 0.833 252 E HN 0.632 nan 8.360 nan 0.000 0.510 253 E N 1.056 121.243 120.200 -0.022 0.000 2.489 253 E HA 0.001 4.367 4.350 0.027 0.000 0.193 253 E C 0.494 177.109 176.600 0.024 0.000 1.057 253 E CA -0.263 56.150 56.400 0.020 0.000 0.866 253 E CB 0.108 29.804 29.700 -0.007 0.000 0.916 253 E HN 0.102 nan 8.360 nan 0.000 0.500 254 N N 2.151 120.869 118.700 0.029 0.000 2.492 254 N HA -0.014 4.742 4.740 0.027 0.000 0.262 254 N C -1.696 173.872 175.510 0.096 0.000 1.202 254 N CA -1.146 51.942 53.050 0.064 0.000 0.926 254 N CB 1.149 39.704 38.487 0.113 0.000 1.078 254 N HN -0.130 nan 8.380 nan 0.000 0.454 255 P HA -0.048 nan 4.420 nan 0.000 0.230 255 P C 0.444 177.628 177.300 -0.192 0.000 1.158 255 P CA 1.150 64.160 63.100 -0.150 0.000 0.769 255 P CB 0.099 31.640 31.700 -0.265 0.000 0.807 256 H N -2.586 116.576 119.070 0.154 0.000 2.551 256 H HA 0.041 4.613 4.556 0.027 0.000 0.266 256 H C 0.298 175.676 175.328 0.083 0.000 0.964 256 H CA -0.061 56.050 56.048 0.105 0.000 1.180 256 H CB -0.486 29.341 29.762 0.108 0.000 1.408 256 H HN 0.174 nan 8.280 nan 0.000 0.563 257 Y N 2.494 122.877 120.300 0.138 0.000 2.402 257 Y HA 0.095 4.661 4.550 0.027 0.000 0.333 257 Y C 1.392 177.234 175.900 -0.097 0.000 1.076 257 Y CA -0.597 57.529 58.100 0.043 0.000 1.299 257 Y CB 0.289 38.865 38.460 0.195 0.000 1.197 257 Y HN 0.079 nan 8.280 nan 0.000 0.517 258 I N 2.668 122.750 120.570 -0.814 0.000 4.082 258 I HA 0.643 4.830 4.170 0.027 0.000 0.337 258 I C 0.796 176.421 176.117 -0.819 0.000 1.352 258 I CA 0.418 61.180 61.300 -0.897 0.000 1.097 258 I CB -0.013 37.181 38.000 -1.344 0.000 1.048 258 I HN 0.781 nan 8.210 nan 0.000 0.393 259 G N 1.187 109.120 108.800 -1.445 0.000 2.396 259 G HA2 -0.120 3.856 3.960 0.027 0.000 0.254 259 G HA3 -0.120 3.856 3.960 0.027 0.000 0.254 259 G C -0.544 173.853 174.900 -0.840 0.000 1.248 259 G CA -0.365 44.056 45.100 -1.131 0.000 1.033 259 G HN 0.140 nan 8.290 nan 0.000 0.502 260 T N 0.742 114.739 114.554 -0.929 0.000 2.832 260 T HA 0.533 4.899 4.350 0.027 0.000 0.296 260 T C 0.492 175.135 174.700 -0.095 0.000 0.968 260 T CA 0.851 62.717 62.100 -0.390 0.000 1.107 260 T CB 1.338 70.052 68.868 -0.256 0.000 0.916 260 T HN 1.154 nan 8.240 nan 0.000 0.517 261 S N 3.250 118.924 115.700 -0.042 0.000 2.420 261 S HA 0.459 4.945 4.470 0.027 0.000 0.313 261 S C -1.181 173.532 174.600 0.187 0.000 1.079 261 S CA -0.660 57.584 58.200 0.074 0.000 1.104 261 S CB 0.093 63.315 63.200 0.036 0.000 0.969 261 S HN 0.768 nan 8.310 nan 0.000 0.471 262 W N 5.503 126.832 121.300 0.048 0.000 0.969 262 W HA 0.393 5.069 4.660 0.027 0.000 0.317 262 W C 0.539 177.127 176.519 0.115 0.000 0.875 262 W CA -0.348 57.037 57.345 0.067 0.000 1.411 262 W CB -0.047 29.437 29.460 0.040 0.000 1.457 262 W HN 1.124 nan 8.180 nan 0.000 0.491 263 G N 2.398 111.384 108.800 0.309 0.000 2.634 263 G HA2 -0.428 3.548 3.960 0.027 0.000 0.309 263 G HA3 -0.428 3.548 3.960 0.027 0.000 0.309 263 G C 1.110 176.091 174.900 0.136 0.000 1.265 263 G CA 1.109 46.324 45.100 0.190 0.000 0.998 263 G HN 0.587 nan 8.290 nan 0.000 0.551 264 E N 0.317 120.565 120.200 0.079 0.000 2.516 264 E HA 0.090 4.457 4.350 0.027 0.000 0.199 264 E C 1.834 178.458 176.600 0.040 0.000 1.069 264 E CA 1.499 57.931 56.400 0.053 0.000 0.876 264 E CB -0.159 29.556 29.700 0.025 0.000 0.843 264 E HN 1.291 nan 8.360 nan 0.000 0.530 265 V N -1.427 118.504 119.914 0.027 0.000 3.043 265 V HA 0.290 4.426 4.120 0.027 0.000 0.357 265 V C 0.242 176.451 176.094 0.190 0.000 1.372 265 V CA -0.787 61.530 62.300 0.028 0.000 1.214 265 V CB 0.096 31.828 31.823 -0.152 0.000 1.224 265 V HN 0.017 nan 8.190 nan 0.000 0.507 266 S N 0.456 116.291 115.700 0.226 0.000 2.600 266 S HA 0.501 4.988 4.470 0.027 0.000 0.265 266 S C -0.158 174.650 174.600 0.347 0.000 1.325 266 S CA -0.114 58.264 58.200 0.297 0.000 1.002 266 S CB 0.352 63.689 63.200 0.228 0.000 0.921 266 S HN 0.476 nan 8.310 nan 0.000 0.554 267 Y N 1.721 122.093 120.300 0.121 0.000 2.511 267 Y HA 0.186 4.752 4.550 0.028 0.000 0.347 267 Y C -1.920 174.053 175.900 0.121 0.000 1.257 267 Y CA -1.857 56.307 58.100 0.107 0.000 1.469 267 Y CB -0.757 37.751 38.460 0.079 0.000 1.353 267 Y HN 0.394 nan 8.280 nan 0.000 0.617 268 P HA 0.090 nan 4.420 nan 0.000 0.261 268 P C 0.635 178.071 177.300 0.226 0.000 1.183 268 P CA 1.827 65.015 63.100 0.147 0.000 0.761 268 P CB 0.308 32.047 31.700 0.064 0.000 0.785 269 G N 1.659 110.562 108.800 0.172 0.000 2.253 269 G HA2 -0.319 3.658 3.960 0.027 0.000 0.251 269 G HA3 -0.319 3.658 3.960 0.027 0.000 0.251 269 G C 1.013 176.138 174.900 0.375 0.000 0.998 269 G CA 0.291 45.509 45.100 0.196 0.000 0.621 269 G HN 0.402 nan 8.290 nan 0.000 0.524 270 V N 0.752 120.871 119.914 0.342 0.000 2.379 270 V HA -0.051 4.085 4.120 0.027 0.000 0.245 270 V C 2.432 178.641 176.094 0.191 0.000 1.044 270 V CA 2.750 65.190 62.300 0.234 0.000 1.036 270 V CB -0.261 31.638 31.823 0.127 0.000 0.664 270 V HN 0.597 nan 8.190 nan 0.000 0.453 271 E N 0.420 120.728 120.200 0.180 0.000 2.058 271 E HA -0.307 4.059 4.350 0.027 0.000 0.194 271 E C 2.306 179.001 176.600 0.159 0.000 0.997 271 E CA 1.767 58.258 56.400 0.152 0.000 0.801 271 E CB -0.086 29.696 29.700 0.136 0.000 0.746 271 E HN 0.535 nan 8.360 nan 0.000 0.450 272 K N -0.484 120.031 120.400 0.193 0.000 2.097 272 K HA -0.100 4.236 4.320 0.027 0.000 0.205 272 K C 2.007 178.797 176.600 0.317 0.000 1.050 272 K CA 1.671 58.100 56.287 0.236 0.000 0.938 272 K CB 0.025 32.677 32.500 0.253 0.000 0.718 272 K HN 0.072 nan 8.250 nan 0.000 0.442 273 T N 1.268 116.047 114.554 0.376 0.000 2.777 273 T HA -0.096 4.271 4.350 0.027 0.000 0.266 273 T C 1.724 176.509 174.700 0.142 0.000 1.040 273 T CA 1.110 63.438 62.100 0.380 0.000 1.141 273 T CB -0.020 69.111 68.868 0.437 0.000 0.868 273 T HN 0.156 nan 8.240 nan 0.000 0.444 274 M N 1.158 120.829 119.600 0.119 0.000 2.159 274 M HA 0.006 4.502 4.480 0.027 0.000 0.263 274 M C 2.200 178.524 176.300 0.041 0.000 1.063 274 M CA 1.375 56.716 55.300 0.068 0.000 1.110 274 M CB -0.964 31.683 32.600 0.077 0.000 1.374 274 M HN 0.197 nan 8.290 nan 0.000 0.411 275 K N 0.270 120.699 120.400 0.048 0.000 2.148 275 K HA -0.136 4.201 4.320 0.027 0.000 0.204 275 K C 1.486 178.061 176.600 -0.041 0.000 1.050 275 K CA 0.996 57.295 56.287 0.020 0.000 0.942 275 K CB 0.264 32.791 32.500 0.045 0.000 0.724 275 K HN 0.182 nan 8.250 nan 0.000 0.446 276 E N 0.337 120.465 120.200 -0.119 0.000 2.442 276 E HA 0.056 4.423 4.350 0.027 0.000 0.195 276 E C 0.185 176.641 176.600 -0.240 0.000 1.030 276 E CA 0.166 56.396 56.400 -0.284 0.000 0.869 276 E CB 0.237 29.486 29.700 -0.752 0.000 0.857 276 E HN 0.308 nan 8.360 nan 0.000 0.505 277 A N 1.814 124.554 122.820 -0.132 0.000 2.498 277 A HA 0.006 4.343 4.320 0.027 0.000 0.239 277 A C 0.655 178.211 177.584 -0.047 0.000 1.068 277 A CA -0.063 51.930 52.037 -0.073 0.000 0.766 277 A CB 0.327 19.322 19.000 -0.008 0.000 1.003 277 A HN -0.114 nan 8.150 nan 0.000 0.497 278 D N 0.565 120.941 120.400 -0.040 0.000 2.249 278 D HA 0.260 4.916 4.640 0.027 0.000 0.205 278 D C 0.598 176.906 176.300 0.014 0.000 0.962 278 D CA 1.762 55.740 54.000 -0.037 0.000 0.860 278 D CB 0.122 40.883 40.800 -0.065 0.000 0.955 278 D HN 0.703 nan 8.370 nan 0.000 0.505 279 A N 0.232 123.092 122.820 0.066 0.000 2.488 279 A HA 0.556 4.892 4.320 0.027 0.000 0.298 279 A C -1.169 176.509 177.584 0.157 0.000 1.044 279 A CA -0.563 51.588 52.037 0.189 0.000 0.693 279 A CB 1.939 21.091 19.000 0.253 0.000 1.272 279 A HN -0.104 nan 8.150 nan 0.000 0.402 280 V N 3.472 123.488 119.914 0.170 0.000 2.407 280 V HA 0.371 4.508 4.120 0.027 0.000 0.291 280 V C -0.407 175.772 176.094 0.142 0.000 1.018 280 V CA -0.166 62.212 62.300 0.130 0.000 0.842 280 V CB 1.361 33.246 31.823 0.104 0.000 0.996 280 V HN 0.728 nan 8.190 nan 0.000 0.426 281 I N 4.705 125.367 120.570 0.152 0.000 2.287 281 I HA 0.511 4.698 4.170 0.027 0.000 0.290 281 I C 0.690 176.886 176.117 0.132 0.000 1.069 281 I CA -0.210 61.183 61.300 0.155 0.000 1.237 281 I CB 1.185 39.320 38.000 0.225 0.000 1.418 281 I HN 0.659 nan 8.210 nan 0.000 0.481 282 A N 8.295 131.184 122.820 0.116 0.000 2.276 282 A HA 0.635 4.971 4.320 0.027 0.000 0.300 282 A C -0.245 177.377 177.584 0.064 0.000 1.235 282 A CA -0.420 51.684 52.037 0.112 0.000 0.867 282 A CB 0.216 19.335 19.000 0.198 0.000 1.137 282 A HN 0.737 nan 8.150 nan 0.000 0.527 283 L N 2.775 124.028 121.223 0.050 0.000 2.264 283 L HA 0.492 4.849 4.340 0.027 0.000 0.287 283 L C 1.012 177.886 176.870 0.006 0.000 1.039 283 L CA -0.068 54.796 54.840 0.041 0.000 0.829 283 L CB 0.905 43.012 42.059 0.079 0.000 1.211 283 L HN 1.073 nan 8.230 nan 0.000 0.427 284 A N 3.678 126.486 122.820 -0.020 0.000 2.610 284 A HA -0.123 4.213 4.320 0.027 0.000 0.299 284 A C -2.287 175.235 177.584 -0.104 0.000 1.487 284 A CA -0.241 51.769 52.037 -0.045 0.000 0.743 284 A CB -1.763 17.228 19.000 -0.014 0.000 1.070 284 A HN 0.490 nan 8.150 nan 0.000 0.439 285 P HA 0.541 nan 4.420 nan 0.000 0.279 285 P C -0.450 176.564 177.300 -0.477 0.000 1.252 285 P CA -0.360 62.475 63.100 -0.441 0.000 0.811 285 P CB 1.788 33.015 31.700 -0.788 0.000 1.035 286 V N 2.692 122.298 119.914 -0.513 0.000 2.376 286 V HA 0.267 4.404 4.120 0.027 0.000 0.287 286 V C -0.473 175.404 176.094 -0.362 0.000 1.015 286 V CA -0.322 61.777 62.300 -0.334 0.000 0.834 286 V CB 0.407 32.130 31.823 -0.167 0.000 1.001 286 V HN 0.316 nan 8.190 nan 0.000 0.428 287 F N 5.479 125.461 119.950 0.054 0.000 2.350 287 F HA 0.519 5.062 4.527 0.027 0.000 0.365 287 F C 0.605 176.483 175.800 0.130 0.000 1.122 287 F CA -0.719 57.335 58.000 0.091 0.000 1.139 287 F CB 0.607 39.694 39.000 0.144 0.000 1.220 287 F HN 0.683 nan 8.300 nan 0.000 0.499 288 N N 0.206 119.001 118.700 0.159 0.000 2.966 288 N HA 0.234 4.991 4.740 0.027 0.000 0.314 288 N C 0.483 175.720 175.510 -0.456 0.000 1.397 288 N CA -0.799 52.254 53.050 0.005 0.000 0.776 288 N CB 0.333 38.822 38.487 0.004 0.000 1.576 288 N HN 0.262 nan 8.380 nan 0.000 0.592 289 D N -1.297 118.674 120.400 -0.715 0.000 2.218 289 D HA -0.205 4.451 4.640 0.027 0.000 0.204 289 D C 0.876 177.012 176.300 -0.273 0.000 0.976 289 D CA 1.468 54.820 54.000 -1.079 0.000 0.853 289 D CB -0.366 40.011 40.800 -0.705 0.000 0.939 289 D HN 0.458 nan 8.370 nan 0.000 0.481 290 Y N 1.418 121.631 120.300 -0.144 0.000 2.269 290 Y HA 0.013 4.581 4.550 0.030 0.000 0.294 290 Y C 2.883 179.023 175.900 0.400 0.000 1.120 290 Y CA 0.602 58.843 58.100 0.234 0.000 1.159 290 Y CB -0.635 38.034 38.460 0.348 0.000 1.024 290 Y HN 0.137 nan 8.280 nan 0.000 0.532 291 S N -1.191 114.683 115.700 0.291 0.000 2.461 291 S HA -0.085 4.402 4.470 0.027 0.000 0.228 291 S C 1.580 176.362 174.600 0.303 0.000 1.005 291 S CA 1.124 59.430 58.200 0.177 0.000 0.942 291 S CB -0.964 62.212 63.200 -0.040 0.000 0.776 291 S HN 0.456 nan 8.310 nan 0.000 0.514 292 T N -1.600 113.079 114.554 0.208 0.000 3.163 292 T HA 0.233 4.599 4.350 0.027 0.000 0.252 292 T C 0.332 175.127 174.700 0.159 0.000 1.056 292 T CA 0.304 62.521 62.100 0.195 0.000 0.947 292 T CB -0.879 68.074 68.868 0.142 0.000 1.016 292 T HN 0.298 nan 8.240 nan 0.000 0.554 293 T N 1.868 116.560 114.554 0.229 0.000 3.580 293 T HA -0.067 4.299 4.350 0.027 0.000 0.402 293 T C 1.213 175.851 174.700 -0.103 0.000 0.765 293 T CA 0.832 62.979 62.100 0.078 0.000 2.064 293 T CB -2.190 66.737 68.868 0.098 0.000 1.724 293 T HN 1.719 nan 8.240 nan 0.000 0.719 294 G N 0.669 109.329 108.800 -0.233 0.000 2.273 294 G HA2 -0.287 3.690 3.960 0.027 0.000 0.280 294 G HA3 -0.287 3.690 3.960 0.027 0.000 0.280 294 G C 0.488 175.343 174.900 -0.075 0.000 1.047 294 G CA 0.667 45.606 45.100 -0.268 0.000 0.869 294 G HN 1.341 nan 8.290 nan 0.000 0.502 295 W N -3.019 118.323 121.300 0.070 0.000 3.456 295 W HA -0.325 4.351 4.660 0.025 0.000 0.314 295 W C 1.893 178.434 176.519 0.036 0.000 1.192 295 W CA 1.346 58.723 57.345 0.054 0.000 0.654 295 W CB -2.264 27.215 29.460 0.032 0.000 2.251 295 W HN 1.017 nan 8.180 nan 0.000 1.360 296 T N -3.858 110.807 114.554 0.186 0.000 3.065 296 T HA 0.051 4.417 4.350 0.027 0.000 0.252 296 T C 0.430 175.204 174.700 0.122 0.000 1.099 296 T CA 1.099 63.276 62.100 0.129 0.000 1.063 296 T CB 0.297 69.210 68.868 0.074 0.000 0.948 296 T HN 0.096 nan 8.240 nan 0.000 0.506 297 D N 0.785 121.273 120.400 0.147 0.000 2.400 297 D HA 0.377 5.033 4.640 0.027 0.000 0.272 297 D C -0.966 175.404 176.300 0.118 0.000 1.220 297 D CA -0.683 53.397 54.000 0.133 0.000 0.897 297 D CB -0.156 40.745 40.800 0.167 0.000 1.134 297 D HN 0.416 nan 8.370 nan 0.000 0.507 298 I N 2.625 123.234 120.570 0.066 0.000 2.404 298 I HA 0.395 4.581 4.170 0.027 0.000 0.293 298 I C -1.803 174.248 176.117 -0.109 0.000 0.992 298 I CA -2.089 59.188 61.300 -0.039 0.000 1.149 298 I CB 1.666 39.670 38.000 0.007 0.000 1.315 298 I HN 0.121 nan 8.210 nan 0.000 0.446 299 P HA 0.026 nan 4.420 nan 0.000 0.268 299 P C -0.660 176.572 177.300 -0.113 0.000 1.205 299 P CA -0.249 62.754 63.100 -0.162 0.000 0.771 299 P CB 0.368 31.924 31.700 -0.241 0.000 0.858 300 D N 3.899 124.274 120.400 -0.043 0.000 2.412 300 D HA 0.000 4.657 4.640 0.027 0.000 0.257 300 D C -1.464 174.828 176.300 -0.013 0.000 1.217 300 D CA -1.675 52.313 54.000 -0.019 0.000 0.897 300 D CB 0.488 41.293 40.800 0.007 0.000 1.132 300 D HN 0.132 nan 8.370 nan 0.000 0.493 301 P HA -0.133 nan 4.420 nan 0.000 0.221 301 P C 0.754 178.067 177.300 0.021 0.000 1.145 301 P CA 1.281 64.370 63.100 -0.018 0.000 0.795 301 P CB 0.210 31.895 31.700 -0.025 0.000 0.775 302 K N -0.301 120.127 120.400 0.046 0.000 2.217 302 K HA -0.028 4.308 4.320 0.027 0.000 0.202 302 K C 1.601 178.321 176.600 0.200 0.000 1.051 302 K CA 0.989 57.335 56.287 0.098 0.000 0.952 302 K CB -0.074 32.469 32.500 0.071 0.000 0.736 302 K HN 0.196 nan 8.250 nan 0.000 0.453 303 K N 0.311 120.810 120.400 0.166 0.000 2.358 303 K HA 0.114 4.450 4.320 0.027 0.000 0.197 303 K C -0.224 176.520 176.600 0.241 0.000 1.025 303 K CA -0.250 56.187 56.287 0.250 0.000 1.104 303 K CB 0.414 32.994 32.500 0.134 0.000 0.855 303 K HN -0.052 nan 8.250 nan 0.000 0.531 304 L N 1.720 122.999 121.223 0.094 0.000 2.305 304 L HA 0.193 4.550 4.340 0.027 0.000 0.281 304 L C -0.750 176.052 176.870 -0.113 0.000 1.085 304 L CA -0.349 54.504 54.840 0.021 0.000 0.813 304 L CB 1.337 43.399 42.059 0.005 0.000 1.157 304 L HN -0.250 nan 8.230 nan 0.000 0.436 305 V N 6.633 126.506 119.914 -0.068 0.000 2.347 305 V HA 0.310 4.446 4.120 0.027 0.000 0.280 305 V C -0.384 175.692 176.094 -0.031 0.000 1.021 305 V CA -0.577 61.652 62.300 -0.119 0.000 0.847 305 V CB 1.335 33.126 31.823 -0.054 0.000 0.990 305 V HN 0.554 nan 8.190 nan 0.000 0.444 306 L N 5.877 127.068 121.223 -0.054 0.000 2.272 306 L HA 0.719 5.075 4.340 0.027 0.000 0.284 306 L C 0.498 177.321 176.870 -0.077 0.000 1.045 306 L CA -0.272 54.560 54.840 -0.013 0.000 0.842 306 L CB 0.817 42.885 42.059 0.014 0.000 1.224 306 L HN 0.680 nan 8.230 nan 0.000 0.430 307 A N 5.431 128.203 122.820 -0.080 0.000 2.582 307 A HA 0.561 4.897 4.320 0.027 0.000 0.336 307 A C 0.138 177.663 177.584 -0.097 0.000 1.445 307 A CA -0.661 51.274 52.037 -0.170 0.000 0.997 307 A CB -0.189 18.720 19.000 -0.151 0.000 1.148 307 A HN 0.659 nan 8.150 nan 0.000 0.514 308 E N 2.535 122.677 120.200 -0.098 0.000 2.351 308 E HA 0.159 4.526 4.350 0.027 0.000 0.255 308 E C -1.721 174.848 176.600 -0.051 0.000 1.188 308 E CA -1.772 54.592 56.400 -0.060 0.000 0.940 308 E CB -0.061 29.610 29.700 -0.049 0.000 1.094 308 E HN 0.238 nan 8.360 nan 0.000 0.474 309 P HA -0.083 nan 4.420 nan 0.000 0.216 309 P C 0.645 177.959 177.300 0.023 0.000 1.150 309 P CA 1.606 64.707 63.100 0.002 0.000 0.837 309 P CB 0.247 31.947 31.700 -0.000 0.000 0.786 310 R N -1.515 118.975 120.500 -0.018 0.000 2.572 310 R HA 0.289 4.646 4.340 0.027 0.000 0.370 310 R C -0.005 176.236 176.300 -0.100 0.000 1.005 310 R CA 0.098 56.162 56.100 -0.060 0.000 1.146 310 R CB 0.617 30.886 30.300 -0.053 0.000 1.390 310 R HN 0.189 nan 8.270 nan 0.000 0.553 311 S N -1.322 114.324 115.700 -0.091 0.000 2.565 311 S HA 0.569 5.055 4.470 0.027 0.000 0.269 311 S C -0.881 173.637 174.600 -0.138 0.000 1.153 311 S CA -0.794 57.352 58.200 -0.090 0.000 0.835 311 S CB 2.366 65.531 63.200 -0.059 0.000 1.122 311 S HN -0.134 nan 8.310 nan 0.000 0.462 312 V N 1.348 121.188 119.914 -0.123 0.000 2.588 312 V HA 0.639 4.775 4.120 0.027 0.000 0.304 312 V C -0.855 175.225 176.094 -0.022 0.000 1.042 312 V CA -0.673 61.508 62.300 -0.199 0.000 0.877 312 V CB 1.828 33.366 31.823 -0.475 0.000 0.996 312 V HN 0.861 nan 8.190 nan 0.000 0.425 313 V N 5.119 124.995 119.914 -0.063 0.000 2.357 313 V HA 0.702 4.838 4.120 0.027 0.000 0.284 313 V C -0.410 175.642 176.094 -0.070 0.000 1.018 313 V CA -0.485 61.789 62.300 -0.044 0.000 0.841 313 V CB 1.665 33.449 31.823 -0.065 0.000 0.991 313 V HN 0.651 nan 8.190 nan 0.000 0.437 314 V N 5.089 124.990 119.914 -0.022 0.000 2.891 314 V HA 0.571 4.707 4.120 0.027 0.000 0.304 314 V C 0.201 176.246 176.094 -0.082 0.000 1.171 314 V CA -0.385 61.840 62.300 -0.123 0.000 0.943 314 V CB 1.966 33.756 31.823 -0.054 0.000 1.037 314 V HN 0.937 nan 8.190 nan 0.000 0.427 315 N N 4.031 122.578 118.700 -0.255 0.000 2.725 315 N HA -0.155 4.601 4.740 0.027 0.000 0.249 315 N C 0.893 176.412 175.510 0.015 0.000 1.103 315 N CA 2.043 55.083 53.050 -0.017 0.000 0.707 315 N CB -1.177 37.399 38.487 0.147 0.000 1.043 315 N HN 2.356 nan 8.380 nan 0.000 0.553 316 G N -1.555 107.218 108.800 -0.045 0.000 2.148 316 G HA2 -0.283 3.693 3.960 0.027 0.000 0.254 316 G HA3 -0.283 3.693 3.960 0.027 0.000 0.254 316 G C 0.087 174.936 174.900 -0.085 0.000 0.981 316 G CA 0.503 45.576 45.100 -0.044 0.000 0.670 316 G HN 0.561 nan 8.290 nan 0.000 0.528 317 I N -0.363 120.134 120.570 -0.121 0.000 2.509 317 I HA 0.484 4.670 4.170 0.027 0.000 0.293 317 I C 0.386 176.253 176.117 -0.418 0.000 1.020 317 I CA -1.085 60.035 61.300 -0.300 0.000 1.088 317 I CB 2.026 39.788 38.000 -0.396 0.000 1.267 317 I HN 0.083 nan 8.210 nan 0.000 0.430 318 R N 5.274 125.499 120.500 -0.458 0.000 2.265 318 R HA 0.494 4.851 4.340 0.027 0.000 0.319 318 R C -1.679 174.310 176.300 -0.519 0.000 1.006 318 R CA -0.359 55.529 56.100 -0.354 0.000 0.880 318 R CB 0.666 30.849 30.300 -0.195 0.000 1.077 318 R HN 0.422 nan 8.270 nan 0.000 0.454 319 F N 7.131 127.025 119.950 -0.092 0.000 2.307 319 F HA 0.361 4.904 4.527 0.027 0.000 0.369 319 F C -1.739 173.998 175.800 -0.105 0.000 1.076 319 F CA -2.240 55.706 58.000 -0.090 0.000 1.149 319 F CB 1.185 40.127 39.000 -0.097 0.000 1.410 319 F HN 0.388 nan 8.300 nan 0.000 0.481 320 P HA 0.078 nan 4.420 nan 0.000 0.273 320 P C 0.079 177.365 177.300 -0.023 0.000 1.250 320 P CA -0.030 63.060 63.100 -0.016 0.000 0.793 320 P CB 0.962 32.642 31.700 -0.034 0.000 1.011 321 S N -2.937 112.712 115.700 -0.084 0.000 3.698 321 S HA -0.086 4.400 4.470 0.027 0.000 0.338 321 S C -0.023 174.477 174.600 -0.166 0.000 1.089 321 S CA 0.574 58.690 58.200 -0.140 0.000 0.991 321 S CB -2.073 61.080 63.200 -0.078 0.000 0.909 321 S HN 0.412 nan 8.310 nan 0.000 0.485 322 V N 1.762 121.574 119.914 -0.169 0.000 2.409 322 V HA 0.321 4.458 4.120 0.027 0.000 0.290 322 V C 0.196 176.209 176.094 -0.135 0.000 1.017 322 V CA -0.732 61.490 62.300 -0.131 0.000 0.841 322 V CB 1.197 32.966 31.823 -0.089 0.000 1.003 322 V HN 0.512 nan 8.190 nan 0.000 0.426 323 H N 3.320 122.389 119.070 -0.002 0.000 2.803 323 H HA 0.130 4.702 4.556 0.027 0.000 0.330 323 H C 0.873 176.212 175.328 0.017 0.000 1.057 323 H CA -0.420 55.627 56.048 -0.002 0.000 1.458 323 H CB 1.432 31.196 29.762 0.003 0.000 1.470 323 H HN 0.578 nan 8.280 nan 0.000 0.560 324 L N 3.741 125.047 121.223 0.138 0.000 2.042 324 L HA -0.192 4.165 4.340 0.027 0.000 0.210 324 L C 2.268 179.212 176.870 0.124 0.000 1.076 324 L CA 1.808 56.712 54.840 0.107 0.000 0.749 324 L CB -0.495 41.598 42.059 0.057 0.000 0.893 324 L HN 0.620 nan 8.230 nan 0.000 0.432 325 K N -0.802 119.649 120.400 0.086 0.000 2.063 325 K HA -0.207 4.129 4.320 0.027 0.000 0.208 325 K C 1.644 178.274 176.600 0.050 0.000 1.048 325 K CA 1.861 58.175 56.287 0.045 0.000 0.928 325 K CB -0.183 32.317 32.500 0.000 0.000 0.713 325 K HN 0.420 nan 8.250 nan 0.000 0.442 326 D N -0.337 120.113 120.400 0.085 0.000 2.123 326 D HA -0.162 4.494 4.640 0.027 0.000 0.200 326 D C 1.754 178.090 176.300 0.060 0.000 0.976 326 D CA 0.898 54.940 54.000 0.069 0.000 0.831 326 D CB -0.444 40.416 40.800 0.102 0.000 0.974 326 D HN 0.278 nan 8.370 nan 0.000 0.469 327 Y N 1.685 121.958 120.300 -0.046 0.000 2.128 327 Y HA -0.173 4.394 4.550 0.028 0.000 0.284 327 Y C 2.171 177.988 175.900 -0.138 0.000 1.154 327 Y CA 1.392 59.432 58.100 -0.100 0.000 1.149 327 Y CB -0.473 37.918 38.460 -0.114 0.000 0.976 327 Y HN -0.104 nan 8.280 nan 0.000 0.505 328 L N -0.977 120.146 121.223 -0.166 0.000 2.093 328 L HA -0.212 4.144 4.340 0.027 0.000 0.208 328 L C 2.341 179.113 176.870 -0.164 0.000 1.085 328 L CA 1.758 56.423 54.840 -0.290 0.000 0.755 328 L CB -0.891 41.118 42.059 -0.082 0.000 0.904 328 L HN 0.212 nan 8.230 nan 0.000 0.435 329 T N -0.936 113.573 114.554 -0.075 0.000 2.737 329 T HA -0.212 4.154 4.350 0.027 0.000 0.265 329 T C 2.024 176.691 174.700 -0.056 0.000 1.038 329 T CA 1.392 63.471 62.100 -0.034 0.000 1.144 329 T CB -0.150 68.709 68.868 -0.015 0.000 0.866 329 T HN 0.131 nan 8.240 nan 0.000 0.434 330 R N 0.821 121.266 120.500 -0.093 0.000 2.075 330 R HA 0.068 4.424 4.340 0.027 0.000 0.232 330 R C 2.188 178.410 176.300 -0.130 0.000 1.126 330 R CA 0.993 57.037 56.100 -0.094 0.000 0.963 330 R CB -1.007 29.241 30.300 -0.088 0.000 0.858 330 R HN 0.276 nan 8.270 nan 0.000 0.435 331 L N 0.318 121.384 121.223 -0.261 0.000 2.046 331 L HA 0.003 4.359 4.340 0.027 0.000 0.208 331 L C 2.074 178.934 176.870 -0.018 0.000 1.077 331 L CA 2.186 56.868 54.840 -0.263 0.000 0.747 331 L CB -0.932 40.731 42.059 -0.659 0.000 0.896 331 L HN 0.291 nan 8.230 nan 0.000 0.432 332 A N -1.329 121.523 122.820 0.053 0.000 1.972 332 A HA -0.256 4.080 4.320 0.027 0.000 0.219 332 A C 2.167 179.785 177.584 0.056 0.000 1.169 332 A CA 1.773 53.899 52.037 0.147 0.000 0.635 332 A CB -0.511 18.572 19.000 0.138 0.000 0.810 332 A HN 0.664 nan 8.150 nan 0.000 0.446 333 Q N -0.937 118.872 119.800 0.016 0.000 2.297 333 Q HA -0.048 4.309 4.340 0.027 0.000 0.204 333 Q C 1.496 177.498 176.000 0.004 0.000 0.962 333 Q CA 1.074 56.879 55.803 0.005 0.000 0.879 333 Q CB 0.066 28.800 28.738 -0.008 0.000 0.947 333 Q HN 0.461 nan 8.270 nan 0.000 0.462 334 K N -0.366 120.035 120.400 0.002 0.000 2.365 334 K HA 0.160 4.496 4.320 0.027 0.000 0.195 334 K C 0.456 177.066 176.600 0.017 0.000 1.079 334 K CA 0.035 56.323 56.287 0.001 0.000 0.979 334 K CB 0.486 32.977 32.500 -0.015 0.000 0.929 334 K HN 0.008 nan 8.250 nan 0.000 0.523 335 V N 3.154 123.091 119.914 0.038 0.000 2.811 335 V HA 0.029 4.166 4.120 0.027 0.000 0.302 335 V C 0.327 176.437 176.094 0.026 0.000 1.063 335 V CA -0.047 62.286 62.300 0.056 0.000 1.088 335 V CB 1.108 33.011 31.823 0.133 0.000 0.982 335 V HN 0.451 nan 8.190 nan 0.000 0.485 336 S N 5.331 121.043 115.700 0.021 0.000 2.730 336 S HA 0.578 5.065 4.470 0.027 0.000 0.284 336 S C -0.366 174.228 174.600 -0.010 0.000 1.153 336 S CA -0.803 57.400 58.200 0.005 0.000 0.995 336 S CB 1.165 64.371 63.200 0.009 0.000 1.058 336 S HN 0.672 nan 8.310 nan 0.000 0.552 337 K N 1.225 121.617 120.400 -0.014 0.000 2.416 337 K HA 0.214 4.550 4.320 0.027 0.000 0.283 337 K C -0.532 176.058 176.600 -0.017 0.000 1.037 337 K CA 0.501 56.774 56.287 -0.024 0.000 0.995 337 K CB 0.227 32.723 32.500 -0.007 0.000 0.938 337 K HN 0.525 nan 8.250 nan 0.000 0.475 338 K N 3.082 123.463 120.400 -0.032 0.000 2.646 338 K HA 0.097 4.433 4.320 0.027 0.000 0.210 338 K C -0.108 176.486 176.600 -0.010 0.000 1.020 338 K CA -0.235 56.044 56.287 -0.013 0.000 1.040 338 K CB 1.232 33.728 32.500 -0.007 0.000 1.253 338 K HN 0.734 nan 8.250 nan 0.000 0.532 339 T N -2.592 111.971 114.554 0.015 0.000 3.086 339 T HA 0.028 4.395 4.350 0.027 0.000 0.250 339 T C 1.783 176.523 174.700 0.067 0.000 1.074 339 T CA 0.459 62.584 62.100 0.041 0.000 0.988 339 T CB 0.298 69.200 68.868 0.056 0.000 0.988 339 T HN 0.462 nan 8.240 nan 0.000 0.530 340 G N 1.972 110.805 108.800 0.055 0.000 2.529 340 G HA2 -0.154 3.822 3.960 0.027 0.000 0.219 340 G HA3 -0.154 3.822 3.960 0.027 0.000 0.219 340 G C 1.798 176.771 174.900 0.121 0.000 1.177 340 G CA 0.913 46.057 45.100 0.074 0.000 0.773 340 G HN 0.727 nan 8.290 nan 0.000 0.573 341 A N -0.110 122.770 122.820 0.100 0.000 1.929 341 A HA 0.180 4.517 4.320 0.027 0.000 0.216 341 A C 2.348 180.073 177.584 0.234 0.000 1.176 341 A CA 1.601 53.727 52.037 0.148 0.000 0.628 341 A CB -0.343 18.704 19.000 0.077 0.000 0.816 341 A HN 0.418 nan 8.150 nan 0.000 0.444 342 L N 0.061 121.386 121.223 0.170 0.000 2.056 342 L HA -0.107 4.249 4.340 0.027 0.000 0.207 342 L C 1.555 178.568 176.870 0.239 0.000 1.078 342 L CA 2.210 57.169 54.840 0.197 0.000 0.749 342 L CB -0.604 41.549 42.059 0.157 0.000 0.901 342 L HN 0.314 nan 8.230 nan 0.000 0.433 343 D N -0.909 119.604 120.400 0.189 0.000 2.117 343 D HA -0.255 4.401 4.640 0.027 0.000 0.197 343 D C 2.029 178.433 176.300 0.172 0.000 0.987 343 D CA 1.540 55.633 54.000 0.155 0.000 0.829 343 D CB -0.364 40.511 40.800 0.125 0.000 0.961 343 D HN 0.391 nan 8.370 nan 0.000 0.460 344 F N 0.780 120.786 119.950 0.092 0.000 2.102 344 F HA -0.206 4.337 4.527 0.027 0.000 0.298 344 F C 2.145 178.005 175.800 0.101 0.000 1.105 344 F CA 1.052 59.101 58.000 0.080 0.000 1.239 344 F CB -0.482 38.565 39.000 0.079 0.000 0.991 344 F HN -0.106 nan 8.300 nan 0.000 0.474 345 F N 1.567 121.562 119.950 0.075 0.000 2.091 345 F HA -0.232 4.311 4.527 0.028 0.000 0.299 345 F C 2.271 178.007 175.800 -0.107 0.000 1.103 345 F CA 2.259 60.243 58.000 -0.028 0.000 1.228 345 F CB -0.663 38.373 39.000 0.061 0.000 0.984 345 F HN -0.110 nan 8.300 nan 0.000 0.477 346 K N 0.015 120.394 120.400 -0.035 0.000 2.147 346 K HA -0.165 4.171 4.320 0.027 0.000 0.205 346 K C 2.288 178.751 176.600 -0.228 0.000 1.049 346 K CA 1.573 57.776 56.287 -0.140 0.000 0.936 346 K CB -0.459 32.057 32.500 0.028 0.000 0.722 346 K HN 0.435 nan 8.250 nan 0.000 0.446 347 S N 0.943 116.507 115.700 -0.226 0.000 2.474 347 S HA -0.052 4.434 4.470 0.027 0.000 0.235 347 S C 1.849 176.259 174.600 -0.316 0.000 0.997 347 S CA 0.662 58.722 58.200 -0.232 0.000 0.949 347 S CB -0.362 62.718 63.200 -0.200 0.000 0.766 347 S HN 0.204 nan 8.310 nan 0.000 0.517 348 L N 0.888 121.841 121.223 -0.450 0.000 2.291 348 L HA 0.049 4.406 4.340 0.027 0.000 0.214 348 L C 0.515 177.205 176.870 -0.300 0.000 1.120 348 L CA 0.296 54.890 54.840 -0.410 0.000 0.799 348 L CB -0.900 40.871 42.059 -0.479 0.000 0.925 348 L HN 0.276 nan 8.230 nan 0.000 0.446 349 N N -0.111 118.403 118.700 -0.309 0.000 2.716 349 N HA -0.240 4.516 4.740 0.027 0.000 0.250 349 N C 0.942 176.329 175.510 -0.206 0.000 1.033 349 N CA 0.835 53.749 53.050 -0.225 0.000 0.727 349 N CB -0.747 37.651 38.487 -0.148 0.000 0.950 349 N HN 0.458 nan 8.380 nan 0.000 0.541 350 A N -0.268 122.384 122.820 -0.279 0.000 2.168 350 A HA 0.395 4.731 4.320 0.027 0.000 0.215 350 A C 1.504 179.018 177.584 -0.117 0.000 1.152 350 A CA 1.529 53.455 52.037 -0.186 0.000 0.716 350 A CB -0.206 18.675 19.000 -0.198 0.000 0.794 350 A HN 1.281 nan 8.150 nan 0.000 0.465 351 G N -0.658 108.068 108.800 -0.124 0.000 2.855 351 G HA2 -0.136 3.840 3.960 0.027 0.000 0.352 351 G HA3 -0.136 3.840 3.960 0.027 0.000 0.352 351 G C -0.513 174.387 174.900 -0.001 0.000 1.415 351 G CA -0.194 44.874 45.100 -0.054 0.000 0.871 351 G HN 0.414 nan 8.290 nan 0.000 0.543 352 E N -0.867 119.342 120.200 0.015 0.000 2.345 352 E HA 0.388 4.754 4.350 0.027 0.000 0.259 352 E C 0.681 177.269 176.600 -0.021 0.000 1.117 352 E CA -0.897 55.525 56.400 0.035 0.000 0.913 352 E CB 1.358 31.080 29.700 0.036 0.000 1.057 352 E HN 0.618 nan 8.360 nan 0.000 0.432 353 L N 1.893 123.065 121.223 -0.084 0.000 2.559 353 L HA -0.071 4.285 4.340 0.027 0.000 0.274 353 L C 0.505 177.311 176.870 -0.107 0.000 1.205 353 L CA 0.781 55.503 54.840 -0.197 0.000 0.907 353 L CB 0.060 41.842 42.059 -0.462 0.000 1.153 353 L HN 0.350 nan 8.230 nan 0.000 0.490 354 K N 5.878 126.226 120.400 -0.086 0.000 2.349 354 K HA 0.223 4.560 4.320 0.027 0.000 0.289 354 K C -0.761 175.810 176.600 -0.049 0.000 1.064 354 K CA -0.162 56.094 56.287 -0.052 0.000 0.947 354 K CB 0.326 32.802 32.500 -0.041 0.000 1.007 354 K HN 0.622 nan 8.250 nan 0.000 0.478 355 K N 2.416 122.795 120.400 -0.034 0.000 2.259 355 K HA 0.411 4.747 4.320 0.027 0.000 0.249 355 K C -0.742 175.849 176.600 -0.016 0.000 0.942 355 K CA -1.012 55.260 56.287 -0.025 0.000 0.816 355 K CB 1.960 34.449 32.500 -0.019 0.000 1.155 355 K HN 0.697 nan 8.250 nan 0.000 0.428 356 A N 1.459 124.272 122.820 -0.013 0.000 2.445 356 A HA 0.471 4.807 4.320 0.027 0.000 0.242 356 A C 0.015 177.595 177.584 -0.006 0.000 1.075 356 A CA -0.136 51.896 52.037 -0.009 0.000 0.777 356 A CB 0.202 19.198 19.000 -0.007 0.000 1.013 356 A HN 0.776 nan 8.150 nan 0.000 0.493 357 A N 2.889 125.707 122.820 -0.004 0.000 2.313 357 A HA 0.614 4.951 4.320 0.027 0.000 0.261 357 A C -2.191 175.394 177.584 0.000 0.000 1.090 357 A CA -1.359 50.677 52.037 -0.001 0.000 0.807 357 A CB -0.714 18.285 19.000 -0.001 0.000 1.055 357 A HN 0.679 nan 8.150 nan 0.000 0.492 358 P HA 0.227 nan 4.420 nan 0.000 0.262 358 P C -0.187 177.116 177.300 0.005 0.000 1.182 358 P CA 0.627 63.729 63.100 0.004 0.000 0.761 358 P CB 0.385 32.089 31.700 0.006 0.000 0.795 359 A N 2.829 125.653 122.820 0.006 0.000 2.332 359 A HA 0.235 4.572 4.320 0.027 0.000 0.258 359 A C 0.260 177.849 177.584 0.009 0.000 1.087 359 A CA -0.400 51.641 52.037 0.008 0.000 0.802 359 A CB -0.003 19.003 19.000 0.010 0.000 1.042 359 A HN 0.532 nan 8.150 nan 0.000 0.489 360 D N 1.057 121.462 120.400 0.008 0.000 2.434 360 D HA 0.164 4.820 4.640 0.027 0.000 0.252 360 D C -1.610 174.696 176.300 0.011 0.000 1.185 360 D CA -1.229 52.776 54.000 0.008 0.000 0.886 360 D CB 0.743 41.547 40.800 0.006 0.000 1.148 360 D HN 0.106 nan 8.370 nan 0.000 0.483 361 P HA -0.132 nan 4.420 nan 0.000 0.219 361 P C 0.872 178.180 177.300 0.015 0.000 1.146 361 P CA 1.147 64.257 63.100 0.015 0.000 0.808 361 P CB 0.092 31.801 31.700 0.015 0.000 0.779 362 S N -2.240 113.467 115.700 0.010 0.000 2.548 362 S HA 0.358 4.845 4.470 0.027 0.000 0.215 362 S C 1.056 175.660 174.600 0.006 0.000 0.976 362 S CA -0.215 57.989 58.200 0.007 0.000 0.908 362 S CB -0.567 62.636 63.200 0.004 0.000 0.781 362 S HN 0.099 nan 8.310 nan 0.000 0.519 363 A N 2.823 125.648 122.820 0.009 0.000 2.386 363 A HA 0.585 4.922 4.320 0.027 0.000 0.248 363 A C -2.535 175.056 177.584 0.013 0.000 1.082 363 A CA -1.548 50.495 52.037 0.009 0.000 0.789 363 A CB -0.520 18.485 19.000 0.009 0.000 1.025 363 A HN 0.231 nan 8.150 nan 0.000 0.490 364 P HA 0.103 nan 4.420 nan 0.000 0.264 364 P C -0.270 177.049 177.300 0.031 0.000 1.183 364 P CA -0.113 62.999 63.100 0.020 0.000 0.763 364 P CB 0.217 31.927 31.700 0.017 0.000 0.807 365 L N 5.575 126.826 121.223 0.048 0.000 2.490 365 L HA 0.168 4.524 4.340 0.027 0.000 0.274 365 L C -0.098 176.802 176.870 0.049 0.000 1.201 365 L CA 0.374 55.247 54.840 0.055 0.000 0.869 365 L CB 0.158 42.267 42.059 0.084 0.000 1.123 365 L HN 0.232 nan 8.230 nan 0.000 0.484 366 V N 1.993 121.928 119.914 0.035 0.000 3.074 366 V HA 0.531 4.667 4.120 0.027 0.000 0.314 366 V C 0.805 176.911 176.094 0.019 0.000 1.117 366 V CA -0.520 61.797 62.300 0.027 0.000 1.014 366 V CB 1.508 33.342 31.823 0.018 0.000 1.057 366 V HN 0.803 nan 8.190 nan 0.000 0.438 367 N N 1.911 120.620 118.700 0.015 0.000 2.061 367 N HA -0.177 4.580 4.740 0.027 0.000 0.193 367 N C 1.675 177.185 175.510 -0.001 0.000 1.030 367 N CA 2.629 55.684 53.050 0.008 0.000 0.856 367 N CB -0.273 38.220 38.487 0.010 0.000 1.023 367 N HN 1.008 nan 8.380 nan 0.000 0.424 368 A N -0.221 122.599 122.820 0.000 0.000 1.972 368 A HA -0.139 4.198 4.320 0.027 0.000 0.219 368 A C 2.124 179.702 177.584 -0.011 0.000 1.169 368 A CA 1.830 53.864 52.037 -0.005 0.000 0.635 368 A CB -0.694 18.304 19.000 -0.004 0.000 0.810 368 A HN 0.517 nan 8.150 nan 0.000 0.446 369 E N 0.317 120.513 120.200 -0.006 0.000 2.107 369 E HA -0.068 4.298 4.350 0.027 0.000 0.191 369 E C 1.664 178.250 176.600 -0.023 0.000 0.982 369 E CA 1.084 57.480 56.400 -0.007 0.000 0.809 369 E CB -0.386 29.319 29.700 0.007 0.000 0.756 369 E HN 0.635 nan 8.360 nan 0.000 0.459 370 I N 0.596 121.148 120.570 -0.029 0.000 2.142 370 I HA -0.280 3.907 4.170 0.027 0.000 0.240 370 I C 2.425 178.458 176.117 -0.140 0.000 1.078 370 I CA 1.195 62.449 61.300 -0.076 0.000 1.343 370 I CB -0.525 37.439 38.000 -0.060 0.000 1.046 370 I HN 0.206 nan 8.210 nan 0.000 0.405 371 A N 0.687 123.452 122.820 -0.092 0.000 1.940 371 A HA -0.263 4.073 4.320 0.027 0.000 0.219 371 A C 2.460 179.995 177.584 -0.082 0.000 1.176 371 A CA 1.870 53.854 52.037 -0.088 0.000 0.631 371 A CB -0.712 18.270 19.000 -0.030 0.000 0.814 371 A HN 0.370 nan 8.150 nan 0.000 0.446 372 R N -0.517 119.949 120.500 -0.056 0.000 2.073 372 R HA -0.169 4.187 4.340 0.027 0.000 0.234 372 R C 2.321 178.591 176.300 -0.050 0.000 1.134 372 R CA 1.864 57.941 56.100 -0.039 0.000 0.952 372 R CB -0.294 29.994 30.300 -0.020 0.000 0.850 372 R HN 0.701 nan 8.270 nan 0.000 0.433 373 Q N -0.385 119.373 119.800 -0.069 0.000 2.172 373 Q HA -0.076 4.281 4.340 0.027 0.000 0.200 373 Q C 2.149 178.084 176.000 -0.109 0.000 0.964 373 Q CA 1.303 57.071 55.803 -0.058 0.000 0.855 373 Q CB 0.238 28.961 28.738 -0.025 0.000 0.918 373 Q HN 0.222 nan 8.270 nan 0.000 0.444 374 V N 1.214 120.979 119.914 -0.248 0.000 2.358 374 V HA -0.252 3.885 4.120 0.027 0.000 0.246 374 V C 2.157 178.173 176.094 -0.131 0.000 1.047 374 V CA 1.989 64.094 62.300 -0.326 0.000 1.035 374 V CB -0.502 30.997 31.823 -0.541 0.000 0.658 374 V HN 0.403 nan 8.190 nan 0.000 0.452 375 E N 0.463 120.608 120.200 -0.093 0.000 2.160 375 E HA -0.224 4.142 4.350 0.027 0.000 0.195 375 E C 2.080 178.671 176.600 -0.014 0.000 0.991 375 E CA 1.288 57.666 56.400 -0.037 0.000 0.810 375 E CB -0.204 29.485 29.700 -0.018 0.000 0.742 375 E HN 0.586 nan 8.360 nan 0.000 0.466 376 A N 0.359 123.170 122.820 -0.014 0.000 2.168 376 A HA -0.021 4.315 4.320 0.027 0.000 0.215 376 A C 1.888 179.483 177.584 0.018 0.000 1.152 376 A CA 0.479 52.519 52.037 0.006 0.000 0.716 376 A CB -0.202 18.803 19.000 0.008 0.000 0.794 376 A HN 0.296 nan 8.150 nan 0.000 0.465 377 L N -0.342 120.894 121.223 0.021 0.000 2.567 377 L HA 0.182 4.539 4.340 0.027 0.000 0.225 377 L C 0.033 176.926 176.870 0.038 0.000 1.119 377 L CA -0.220 54.647 54.840 0.046 0.000 0.871 377 L CB -0.151 41.959 42.059 0.085 0.000 1.036 377 L HN 0.274 nan 8.230 nan 0.000 0.459 378 L N 1.072 122.308 121.223 0.022 0.000 2.410 378 L HA 0.145 4.501 4.340 0.027 0.000 0.273 378 L C 0.600 177.482 176.870 0.019 0.000 1.144 378 L CA 0.137 54.988 54.840 0.018 0.000 0.863 378 L CB 0.439 42.504 42.059 0.010 0.000 1.140 378 L HN 0.180 nan 8.230 nan 0.000 0.463 379 T N -0.293 114.273 114.554 0.019 0.000 2.888 379 T HA 0.438 4.804 4.350 0.027 0.000 0.288 379 T C -2.270 172.436 174.700 0.011 0.000 1.063 379 T CA -1.949 60.161 62.100 0.016 0.000 1.010 379 T CB 2.052 70.932 68.868 0.020 0.000 1.214 379 T HN 0.177 nan 8.240 nan 0.000 0.533 380 P HA 0.045 nan 4.420 nan 0.000 0.226 380 P C 0.669 177.974 177.300 0.007 0.000 1.146 380 P CA 0.828 63.929 63.100 0.001 0.000 0.773 380 P CB -0.040 31.657 31.700 -0.004 0.000 0.772 381 N N -1.616 117.093 118.700 0.015 0.000 2.238 381 N HA 0.038 4.794 4.740 0.027 0.000 0.222 381 N C -0.559 174.974 175.510 0.037 0.000 1.133 381 N CA 0.101 53.165 53.050 0.023 0.000 0.854 381 N CB 0.039 38.538 38.487 0.020 0.000 1.041 381 N HN -0.145 nan 8.380 nan 0.000 0.510 382 T N -0.450 114.124 114.554 0.033 0.000 2.895 382 T HA 0.446 4.813 4.350 0.027 0.000 0.283 382 T C -0.515 174.202 174.700 0.029 0.000 1.014 382 T CA -0.283 61.839 62.100 0.037 0.000 1.037 382 T CB 1.708 70.593 68.868 0.028 0.000 1.006 382 T HN -0.094 nan 8.240 nan 0.000 0.468 383 T N 2.174 116.739 114.554 0.019 0.000 2.848 383 T HA 0.519 4.885 4.350 0.027 0.000 0.285 383 T C -0.537 174.100 174.700 -0.105 0.000 0.995 383 T CA -0.503 61.559 62.100 -0.063 0.000 0.970 383 T CB 1.264 70.053 68.868 -0.132 0.000 0.976 383 T HN 0.326 nan 8.240 nan 0.000 0.441 384 V N 4.926 124.764 119.914 -0.126 0.000 2.398 384 V HA 0.442 4.578 4.120 0.027 0.000 0.286 384 V C -0.207 175.787 176.094 -0.167 0.000 1.026 384 V CA -0.918 61.316 62.300 -0.110 0.000 0.868 384 V CB 1.307 33.079 31.823 -0.085 0.000 0.982 384 V HN 0.724 nan 8.190 nan 0.000 0.443 385 I N 4.449 124.938 120.570 -0.135 0.000 2.304 385 I HA 0.561 4.747 4.170 0.027 0.000 0.291 385 I C 0.469 176.595 176.117 0.015 0.000 1.018 385 I CA -0.163 61.072 61.300 -0.107 0.000 1.260 385 I CB 1.237 39.114 38.000 -0.205 0.000 1.390 385 I HN 0.683 nan 8.210 nan 0.000 0.475 386 A N 5.775 128.662 122.820 0.112 0.000 2.291 386 A HA 0.538 4.875 4.320 0.027 0.000 0.311 386 A C -0.072 177.800 177.584 0.479 0.000 1.224 386 A CA -0.589 51.571 52.037 0.205 0.000 0.821 386 A CB 0.832 19.872 19.000 0.066 0.000 1.172 386 A HN 0.657 nan 8.150 nan 0.000 0.494 387 E N 1.679 122.087 120.200 0.347 0.000 2.373 387 E HA 0.354 4.721 4.350 0.027 0.000 0.263 387 E C 0.116 176.718 176.600 0.003 0.000 1.073 387 E CA 0.149 56.734 56.400 0.309 0.000 0.894 387 E CB 0.543 30.345 29.700 0.170 0.000 1.008 387 E HN 0.546 nan 8.360 nan 0.000 0.420 388 T N 2.723 117.144 114.554 -0.221 0.000 2.905 388 T HA 0.461 4.828 4.350 0.027 0.000 0.299 388 T C 0.234 174.503 174.700 -0.719 0.000 1.024 388 T CA 0.969 62.424 62.100 -1.076 0.000 1.151 388 T CB -0.145 68.344 68.868 -0.631 0.000 0.987 388 T HN 0.719 nan 8.240 nan 0.000 0.535 389 G N 3.089 111.385 108.800 -0.841 0.000 2.325 389 G HA2 -0.029 3.948 3.960 0.027 0.000 0.285 389 G HA3 -0.029 3.948 3.960 0.027 0.000 0.285 389 G C 0.198 175.058 174.900 -0.067 0.000 1.303 389 G CA -0.115 44.802 45.100 -0.304 0.000 0.970 389 G HN 0.509 nan 8.290 nan 0.000 0.490 390 D N -0.158 120.280 120.400 0.064 0.000 2.263 390 D HA 0.001 4.657 4.640 0.027 0.000 0.208 390 D C 2.445 178.894 176.300 0.248 0.000 0.971 390 D CA 1.872 55.996 54.000 0.208 0.000 0.867 390 D CB -0.023 40.835 40.800 0.096 0.000 0.929 390 D HN 0.269 nan 8.370 nan 0.000 0.492 391 S N -0.442 115.343 115.700 0.142 0.000 2.400 391 S HA -0.152 4.335 4.470 0.027 0.000 0.232 391 S C 1.444 176.229 174.600 0.308 0.000 1.025 391 S CA 0.538 58.842 58.200 0.172 0.000 0.993 391 S CB -0.277 62.996 63.200 0.123 0.000 0.808 391 S HN 0.459 nan 8.310 nan 0.000 0.478 392 W N 1.235 122.594 121.300 0.098 0.000 2.318 392 W HA -0.081 4.595 4.660 0.026 0.000 0.313 392 W C 1.805 178.266 176.519 -0.097 0.000 1.221 392 W CA 0.534 57.860 57.345 -0.031 0.000 1.266 392 W CB -1.367 27.807 29.460 -0.477 0.000 1.150 392 W HN 0.351 nan 8.180 nan 0.000 0.496 393 F N 0.079 120.215 119.950 0.310 0.000 2.293 393 F HA -0.120 4.424 4.527 0.027 0.000 0.297 393 F C 2.193 178.093 175.800 0.166 0.000 1.089 393 F CA 1.070 59.189 58.000 0.198 0.000 1.377 393 F CB -1.070 37.966 39.000 0.060 0.000 1.051 393 F HN -0.188 nan 8.300 nan 0.000 0.511 394 N N 0.685 119.561 118.700 0.294 0.000 2.084 394 N HA -0.142 4.614 4.740 0.027 0.000 0.190 394 N C 2.092 177.692 175.510 0.151 0.000 1.030 394 N CA 1.458 54.613 53.050 0.175 0.000 0.849 394 N CB -0.711 37.842 38.487 0.110 0.000 1.012 394 N HN 0.264 nan 8.380 nan 0.000 0.423 395 A N 0.800 123.720 122.820 0.166 0.000 1.933 395 A HA -0.180 4.157 4.320 0.027 0.000 0.218 395 A C 2.195 179.877 177.584 0.163 0.000 1.175 395 A CA 1.474 53.580 52.037 0.114 0.000 0.628 395 A CB -0.584 18.445 19.000 0.049 0.000 0.814 395 A HN 0.240 nan 8.150 nan 0.000 0.444 396 Q N -0.003 119.949 119.800 0.252 0.000 2.226 396 Q HA -0.070 4.287 4.340 0.027 0.000 0.204 396 Q C 1.912 178.114 176.000 0.335 0.000 0.975 396 Q CA 1.548 57.514 55.803 0.272 0.000 0.866 396 Q CB -0.258 28.645 28.738 0.275 0.000 0.915 396 Q HN 0.677 nan 8.270 nan 0.000 0.440 397 R N -1.088 119.574 120.500 0.271 0.000 2.299 397 R HA 0.174 4.531 4.340 0.027 0.000 0.197 397 R C 0.067 176.478 176.300 0.186 0.000 0.971 397 R CA 0.006 56.238 56.100 0.220 0.000 1.030 397 R CB 0.092 30.460 30.300 0.113 0.000 0.932 397 R HN 0.279 nan 8.270 nan 0.000 0.477 398 M N 1.354 121.055 119.600 0.168 0.000 2.185 398 M HA 0.115 4.611 4.480 0.027 0.000 0.357 398 M C 0.058 176.447 176.300 0.148 0.000 1.260 398 M CA -0.385 54.984 55.300 0.114 0.000 1.124 398 M CB 1.081 33.715 32.600 0.058 0.000 1.600 398 M HN -0.346 nan 8.290 nan 0.000 0.467 399 K N 4.094 124.569 120.400 0.126 0.000 2.312 399 K HA 0.390 4.726 4.320 0.027 0.000 0.287 399 K C -1.416 175.229 176.600 0.075 0.000 1.062 399 K CA 0.127 56.494 56.287 0.133 0.000 0.934 399 K CB 0.234 32.807 32.500 0.122 0.000 1.027 399 K HN 0.618 nan 8.250 nan 0.000 0.478 400 L N 7.728 128.985 121.223 0.057 0.000 2.275 400 L HA 0.438 4.795 4.340 0.027 0.000 0.288 400 L C -1.978 174.894 176.870 0.002 0.000 1.046 400 L CA -2.404 52.444 54.840 0.014 0.000 0.805 400 L CB 1.417 43.466 42.059 -0.015 0.000 1.193 400 L HN 0.576 nan 8.230 nan 0.000 0.426 401 P HA 0.072 nan 4.420 nan 0.000 0.271 401 P C -0.805 176.480 177.300 -0.025 0.000 1.218 401 P CA -0.466 62.631 63.100 -0.006 0.000 0.780 401 P CB 0.368 32.068 31.700 0.001 0.000 0.901 402 N N 1.350 120.028 118.700 -0.038 0.000 2.357 402 N HA 0.233 4.990 4.740 0.027 0.000 0.257 402 N C 1.601 177.086 175.510 -0.042 0.000 1.250 402 N CA 1.813 54.828 53.050 -0.059 0.000 0.862 402 N CB -0.276 38.169 38.487 -0.070 0.000 1.066 402 N HN 0.753 nan 8.380 nan 0.000 0.468 403 G N 0.095 108.869 108.800 -0.044 0.000 2.313 403 G HA2 -0.198 3.778 3.960 0.027 0.000 0.215 403 G HA3 -0.198 3.778 3.960 0.027 0.000 0.215 403 G C 0.233 175.128 174.900 -0.009 0.000 1.023 403 G CA 0.075 45.160 45.100 -0.025 0.000 0.626 403 G HN 0.903 nan 8.290 nan 0.000 0.503 404 A N 1.215 124.028 122.820 -0.011 0.000 2.462 404 A HA 0.674 5.011 4.320 0.027 0.000 0.243 404 A C 0.599 178.181 177.584 -0.004 0.000 1.076 404 A CA 0.423 52.458 52.037 -0.004 0.000 0.773 404 A CB 0.310 19.305 19.000 -0.008 0.000 1.010 404 A HN 0.441 nan 8.150 nan 0.000 0.493 405 R N 0.893 121.392 120.500 -0.002 0.000 2.740 405 R HA 0.647 5.003 4.340 0.027 0.000 0.282 405 R C -1.386 174.873 176.300 -0.068 0.000 0.969 405 R CA -0.744 55.355 56.100 -0.001 0.000 0.918 405 R CB 1.635 31.963 30.300 0.046 0.000 1.175 405 R HN 0.426 nan 8.270 nan 0.000 0.464 406 V N 2.237 122.091 119.914 -0.100 0.000 2.540 406 V HA 0.322 4.459 4.120 0.027 0.000 0.302 406 V C -0.317 175.641 176.094 -0.227 0.000 1.035 406 V CA -0.826 61.336 62.300 -0.231 0.000 0.873 406 V CB 2.262 33.876 31.823 -0.350 0.000 0.992 406 V HN 0.533 nan 8.190 nan 0.000 0.428 407 E N 3.398 123.463 120.200 -0.225 0.000 2.145 407 E HA 0.496 4.862 4.350 0.027 0.000 0.270 407 E C -1.599 175.008 176.600 0.012 0.000 0.906 407 E CA -0.400 55.980 56.400 -0.034 0.000 0.761 407 E CB 2.161 31.894 29.700 0.055 0.000 1.116 407 E HN 0.533 nan 8.360 nan 0.000 0.408 408 Y N 0.426 120.743 120.300 0.030 0.000 2.509 408 Y HA 0.228 4.794 4.550 0.027 0.000 0.341 408 Y C 0.693 176.368 175.900 -0.375 0.000 1.038 408 Y CA -0.877 57.142 58.100 -0.135 0.000 1.089 408 Y CB 1.745 40.004 38.460 -0.336 0.000 1.241 408 Y HN 0.399 nan 8.280 nan 0.000 0.468 409 E N 3.337 123.293 120.200 -0.407 0.000 3.588 409 E HA 0.210 4.576 4.350 0.027 0.000 0.213 409 E C -0.004 176.498 176.600 -0.164 0.000 1.168 409 E CA 0.066 56.104 56.400 -0.603 0.000 1.254 409 E CB 0.150 28.929 29.700 -1.535 0.000 1.302 409 E HN 0.839 nan 8.360 nan 0.000 0.429 410 M N 0.539 120.004 119.600 -0.226 0.000 2.514 410 M HA -0.050 4.446 4.480 0.027 0.000 0.258 410 M C 1.903 178.153 176.300 -0.082 0.000 1.119 410 M CA 0.702 55.820 55.300 -0.303 0.000 1.111 410 M CB 0.345 32.433 32.600 -0.853 0.000 1.390 410 M HN 0.172 nan 8.290 nan 0.000 0.475 411 Q N 0.126 119.907 119.800 -0.031 0.000 2.089 411 Q HA -0.114 4.243 4.340 0.027 0.000 0.195 411 Q C 1.801 177.912 176.000 0.186 0.000 0.963 411 Q CA 1.592 57.427 55.803 0.052 0.000 0.834 411 Q CB -0.283 28.491 28.738 0.061 0.000 0.906 411 Q HN 0.628 nan 8.270 nan 0.000 0.452 412 W N 0.393 121.687 121.300 -0.011 0.000 2.444 412 W HA 0.079 4.751 4.660 0.021 0.000 0.308 412 W C 0.567 177.135 176.519 0.082 0.000 1.183 412 W CA 1.500 58.873 57.345 0.047 0.000 1.340 412 W CB -0.043 29.462 29.460 0.076 0.000 1.138 412 W HN 0.381 nan 8.180 nan 0.000 0.510 413 G N 1.240 110.165 108.800 0.207 0.000 2.272 413 G HA2 -0.321 3.656 3.960 0.027 0.000 0.280 413 G HA3 -0.321 3.656 3.960 0.027 0.000 0.280 413 G C -0.217 174.718 174.900 0.057 0.000 1.067 413 G CA 0.338 45.548 45.100 0.183 0.000 0.902 413 G HN 0.568 nan 8.290 nan 0.000 0.500 414 H N 0.904 119.981 119.070 0.012 0.000 2.846 414 H HA 0.394 4.965 4.556 0.026 0.000 0.278 414 H C 1.435 176.794 175.328 0.052 0.000 1.117 414 H CA -0.205 55.866 56.048 0.038 0.000 1.406 414 H CB 0.054 30.000 29.762 0.308 0.000 1.445 414 H HN 0.636 nan 8.280 nan 0.000 0.469 415 I N 1.286 121.877 120.570 0.034 0.000 2.815 415 I HA 0.211 4.397 4.170 0.027 0.000 0.291 415 I C 1.233 177.501 176.117 0.251 0.000 1.209 415 I CA 0.836 62.181 61.300 0.074 0.000 1.431 415 I CB 0.544 38.492 38.000 -0.086 0.000 1.351 415 I HN 0.742 nan 8.210 nan 0.000 0.585 416 G N 4.569 113.485 108.800 0.194 0.000 2.258 416 G HA2 -0.345 3.632 3.960 0.027 0.000 0.233 416 G HA3 -0.345 3.632 3.960 0.027 0.000 0.233 416 G C 0.447 175.389 174.900 0.069 0.000 1.006 416 G CA 0.504 45.703 45.100 0.166 0.000 0.620 416 G HN 1.110 nan 8.290 nan 0.000 0.511 417 W N 2.845 123.998 121.300 -0.244 0.000 2.308 417 W HA -0.177 4.499 4.660 0.027 0.000 0.301 417 W C 2.572 178.926 176.519 -0.275 0.000 1.220 417 W CA 3.603 60.535 57.345 -0.689 0.000 1.240 417 W CB -0.520 28.537 29.460 -0.672 0.000 1.142 417 W HN 0.737 nan 8.180 nan 0.000 0.521 418 S N -0.228 115.331 115.700 -0.236 0.000 2.399 418 S HA -0.199 4.288 4.470 0.027 0.000 0.231 418 S C 1.665 176.024 174.600 -0.402 0.000 1.022 418 S CA 1.627 59.484 58.200 -0.572 0.000 0.983 418 S CB -1.012 62.141 63.200 -0.079 0.000 0.803 418 S HN 0.195 nan 8.310 nan 0.000 0.480 419 V N 3.246 123.048 119.914 -0.185 0.000 2.255 419 V HA -0.011 4.125 4.120 0.027 0.000 0.243 419 V C -0.365 175.680 176.094 -0.081 0.000 1.038 419 V CA 1.631 63.885 62.300 -0.077 0.000 1.008 419 V CB -1.768 30.026 31.823 -0.048 0.000 0.645 419 V HN 0.375 nan 8.190 nan 0.000 0.449 420 P HA -0.109 nan 4.420 nan 0.000 0.217 420 P C 1.606 178.873 177.300 -0.055 0.000 1.150 420 P CA 2.023 65.131 63.100 0.013 0.000 0.832 420 P CB -0.150 31.599 31.700 0.081 0.000 0.787 421 A N 0.263 122.879 122.820 -0.341 0.000 1.933 421 A HA -0.060 4.277 4.320 0.027 0.000 0.218 421 A C 2.370 179.813 177.584 -0.235 0.000 1.175 421 A CA 2.014 53.793 52.037 -0.430 0.000 0.628 421 A CB -1.503 16.788 19.000 -1.182 0.000 0.814 421 A HN 0.208 nan 8.150 nan 0.000 0.444 422 A N -1.051 121.632 122.820 -0.228 0.000 1.930 422 A HA 0.019 4.355 4.320 0.027 0.000 0.217 422 A C 1.996 179.634 177.584 0.089 0.000 1.175 422 A CA 1.525 53.522 52.037 -0.067 0.000 0.627 422 A CB -0.681 18.282 19.000 -0.060 0.000 0.815 422 A HN 0.691 nan 8.150 nan 0.000 0.443 423 F N 1.326 121.253 119.950 -0.039 0.000 2.069 423 F HA -0.050 4.493 4.527 0.027 0.000 0.298 423 F C 2.291 178.129 175.800 0.063 0.000 1.113 423 F CA 1.684 59.691 58.000 0.012 0.000 1.214 423 F CB -0.935 38.058 39.000 -0.011 0.000 0.978 423 F HN 0.175 nan 8.300 nan 0.000 0.474 424 G N -1.393 107.288 108.800 -0.198 0.000 2.418 424 G HA2 -0.355 3.621 3.960 0.027 0.000 0.217 424 G HA3 -0.355 3.621 3.960 0.027 0.000 0.217 424 G C 1.649 176.555 174.900 0.011 0.000 1.158 424 G CA 0.956 45.931 45.100 -0.209 0.000 0.771 424 G HN 0.526 nan 8.290 nan 0.000 0.545 425 Y N 1.853 122.099 120.300 -0.090 0.000 2.181 425 Y HA 0.018 4.584 4.550 0.027 0.000 0.288 425 Y C 2.923 178.762 175.900 -0.100 0.000 1.146 425 Y CA 1.460 59.509 58.100 -0.084 0.000 1.164 425 Y CB -0.205 38.213 38.460 -0.070 0.000 0.982 425 Y HN 0.245 nan 8.280 nan 0.000 0.515 426 A N -1.001 121.873 122.820 0.090 0.000 1.969 426 A HA -0.110 4.227 4.320 0.027 0.000 0.218 426 A C 2.291 179.812 177.584 -0.105 0.000 1.169 426 A CA 1.646 53.699 52.037 0.027 0.000 0.635 426 A CB -1.196 17.851 19.000 0.077 0.000 0.810 426 A HN 0.322 nan 8.150 nan 0.000 0.445 427 V N -0.178 119.616 119.914 -0.200 0.000 2.343 427 V HA -0.187 3.949 4.120 0.027 0.000 0.247 427 V C 2.718 178.654 176.094 -0.265 0.000 1.051 427 V CA 2.045 64.172 62.300 -0.288 0.000 1.036 427 V CB -1.210 30.360 31.823 -0.422 0.000 0.654 427 V HN 0.608 nan 8.190 nan 0.000 0.451 428 G N -1.009 107.631 108.800 -0.266 0.000 2.511 428 G HA2 0.189 4.165 3.960 0.027 0.000 0.217 428 G HA3 0.189 4.165 3.960 0.027 0.000 0.217 428 G C 0.754 175.401 174.900 -0.422 0.000 1.133 428 G CA 0.742 45.532 45.100 -0.517 0.000 0.792 428 G HN 0.682 nan 8.290 nan 0.000 0.539 429 A N 0.297 122.886 122.820 -0.386 0.000 3.355 429 A HA 0.648 4.984 4.320 0.027 0.000 0.290 429 A C -1.602 175.907 177.584 -0.125 0.000 0.973 429 A CA -0.765 51.095 52.037 -0.296 0.000 0.933 429 A CB 1.015 19.733 19.000 -0.471 0.000 1.138 429 A HN 0.046 nan 8.150 nan 0.000 0.490 430 P HA -0.165 nan 4.420 nan 0.000 0.222 430 P C 1.390 178.686 177.300 -0.006 0.000 1.147 430 P CA 1.212 64.295 63.100 -0.028 0.000 0.790 430 P CB 0.272 31.962 31.700 -0.018 0.000 0.780 431 E N 0.486 120.676 120.200 -0.018 0.000 2.347 431 E HA -0.104 4.263 4.350 0.027 0.000 0.196 431 E C 0.556 177.163 176.600 0.012 0.000 1.008 431 E CA 0.627 57.025 56.400 -0.004 0.000 0.852 431 E CB -0.300 29.391 29.700 -0.015 0.000 0.783 431 E HN 0.272 nan 8.360 nan 0.000 0.505 432 R N 0.911 121.426 120.500 0.025 0.000 2.532 432 R HA 0.336 4.692 4.340 0.027 0.000 0.272 432 R C 0.343 176.682 176.300 0.065 0.000 1.032 432 R CA -0.725 55.409 56.100 0.056 0.000 1.089 432 R CB 1.052 31.416 30.300 0.106 0.000 1.098 432 R HN -0.022 nan 8.270 nan 0.000 0.526 433 R N 2.217 122.754 120.500 0.062 0.000 2.248 433 R HA 0.058 4.415 4.340 0.027 0.000 0.337 433 R C -0.948 175.395 176.300 0.072 0.000 1.085 433 R CA -0.126 56.011 56.100 0.061 0.000 0.934 433 R CB 0.180 30.512 30.300 0.054 0.000 1.034 433 R HN 0.481 nan 8.270 nan 0.000 0.465 434 N N 6.012 124.758 118.700 0.077 0.000 2.444 434 N HA 0.301 5.058 4.740 0.027 0.000 0.262 434 N C -0.731 174.812 175.510 0.055 0.000 0.974 434 N CA -0.265 52.829 53.050 0.073 0.000 0.933 434 N CB 1.609 40.166 38.487 0.117 0.000 1.137 434 N HN 0.523 nan 8.380 nan 0.000 0.498 435 I N 2.255 122.851 120.570 0.044 0.000 2.406 435 I HA 0.292 4.478 4.170 0.027 0.000 0.290 435 I C -0.647 175.508 176.117 0.064 0.000 0.999 435 I CA -1.006 60.350 61.300 0.093 0.000 1.124 435 I CB 2.037 40.131 38.000 0.156 0.000 1.289 435 I HN 0.162 nan 8.210 nan 0.000 0.441 436 L N 7.619 128.896 121.223 0.090 0.000 2.305 436 L HA 0.557 4.914 4.340 0.027 0.000 0.284 436 L C -0.903 176.055 176.870 0.146 0.000 1.013 436 L CA -0.130 54.752 54.840 0.069 0.000 0.819 436 L CB 1.314 43.400 42.059 0.044 0.000 1.227 436 L HN 0.555 nan 8.230 nan 0.000 0.417 437 M N 6.136 125.810 119.600 0.123 0.000 2.066 437 M HA 0.503 4.999 4.480 0.027 0.000 0.340 437 M C -1.311 175.050 176.300 0.102 0.000 1.053 437 M CA -0.532 54.848 55.300 0.134 0.000 0.983 437 M CB 1.650 34.305 32.600 0.092 0.000 1.520 437 M HN 0.516 nan 8.290 nan 0.000 0.428 438 V N 3.495 123.455 119.914 0.076 0.000 2.808 438 V HA 0.825 4.961 4.120 0.027 0.000 0.308 438 V C -0.167 175.922 176.094 -0.008 0.000 1.099 438 V CA -0.336 62.002 62.300 0.063 0.000 0.920 438 V CB 2.243 34.138 31.823 0.120 0.000 1.014 438 V HN 0.900 nan 8.190 nan 0.000 0.425 439 G N 3.367 112.163 108.800 -0.006 0.000 2.572 439 G HA2 0.313 4.289 3.960 0.027 0.000 0.261 439 G HA3 0.313 4.289 3.960 0.027 0.000 0.261 439 G C 0.687 175.526 174.900 -0.102 0.000 1.197 439 G CA 0.396 45.462 45.100 -0.056 0.000 0.870 439 G HN 0.943 nan 8.290 nan 0.000 0.548 440 D N 0.425 120.703 120.400 -0.204 0.000 2.144 440 D HA -0.119 4.538 4.640 0.027 0.000 0.199 440 D C 2.164 178.411 176.300 -0.088 0.000 0.984 440 D CA 1.424 55.219 54.000 -0.342 0.000 0.834 440 D CB -0.876 39.692 40.800 -0.386 0.000 0.955 440 D HN 0.472 nan 8.370 nan 0.000 0.465 441 G N 0.354 109.187 108.800 0.054 0.000 2.421 441 G HA2 -0.238 3.739 3.960 0.027 0.000 0.216 441 G HA3 -0.238 3.739 3.960 0.027 0.000 0.216 441 G C 1.884 176.885 174.900 0.168 0.000 1.171 441 G CA 1.137 46.386 45.100 0.248 0.000 0.775 441 G HN 0.363 nan 8.290 nan 0.000 0.543 442 S N 0.284 116.040 115.700 0.093 0.000 2.368 442 S HA -0.082 4.405 4.470 0.027 0.000 0.225 442 S C 1.895 176.567 174.600 0.119 0.000 1.030 442 S CA 0.961 59.209 58.200 0.080 0.000 0.999 442 S CB -0.386 62.852 63.200 0.065 0.000 0.844 442 S HN 0.372 nan 8.310 nan 0.000 0.459 443 F N 2.535 122.462 119.950 -0.039 0.000 2.161 443 F HA -0.163 4.381 4.527 0.028 0.000 0.300 443 F C 2.340 178.157 175.800 0.028 0.000 1.089 443 F CA 1.435 59.423 58.000 -0.020 0.000 1.282 443 F CB -0.374 38.558 39.000 -0.114 0.000 1.010 443 F HN 0.209 nan 8.300 nan 0.000 0.485 444 Q N -0.342 119.462 119.800 0.007 0.000 2.291 444 Q HA -0.170 4.186 4.340 0.027 0.000 0.205 444 Q C 2.049 178.118 176.000 0.115 0.000 0.970 444 Q CA 1.176 56.933 55.803 -0.077 0.000 0.876 444 Q CB -0.211 28.394 28.738 -0.221 0.000 0.935 444 Q HN 0.416 nan 8.270 nan 0.000 0.455 445 L N -0.325 120.955 121.223 0.095 0.000 2.156 445 L HA -0.078 4.279 4.340 0.027 0.000 0.208 445 L C 1.834 178.781 176.870 0.127 0.000 1.095 445 L CA 1.600 56.528 54.840 0.146 0.000 0.770 445 L CB 0.128 42.293 42.059 0.178 0.000 0.914 445 L HN 0.251 nan 8.230 nan 0.000 0.439 446 T N -5.922 108.652 114.554 0.033 0.000 3.332 446 T HA 0.361 4.728 4.350 0.027 0.000 0.304 446 T C 1.395 176.008 174.700 -0.145 0.000 0.971 446 T CA 0.210 62.309 62.100 -0.002 0.000 0.954 446 T CB 0.129 69.016 68.868 0.032 0.000 1.175 446 T HN 0.035 nan 8.240 nan 0.000 0.519 447 A N 2.661 125.335 122.820 -0.244 0.000 1.986 447 A HA -0.199 4.138 4.320 0.027 0.000 0.220 447 A C 2.475 179.980 177.584 -0.131 0.000 1.171 447 A CA 1.789 53.530 52.037 -0.493 0.000 0.640 447 A CB -0.581 18.243 19.000 -0.294 0.000 0.811 447 A HN 0.702 nan 8.150 nan 0.000 0.451 448 Q N -0.470 119.299 119.800 -0.052 0.000 2.291 448 Q HA -0.204 4.152 4.340 0.027 0.000 0.206 448 Q C 1.233 176.982 176.000 -0.419 0.000 0.976 448 Q CA 1.745 57.422 55.803 -0.210 0.000 0.875 448 Q CB -0.457 28.227 28.738 -0.091 0.000 0.927 448 Q HN 0.586 nan 8.270 nan 0.000 0.450 449 E N 0.913 120.937 120.200 -0.293 0.000 2.338 449 E HA -0.034 4.333 4.350 0.027 0.000 0.197 449 E C 1.902 178.258 176.600 -0.408 0.000 1.007 449 E CA 0.412 56.593 56.400 -0.365 0.000 0.849 449 E CB -0.096 29.450 29.700 -0.256 0.000 0.774 449 E HN 0.220 nan 8.360 nan 0.000 0.506 450 V N 0.364 120.111 119.914 -0.279 0.000 2.469 450 V HA -0.297 3.840 4.120 0.027 0.000 0.251 450 V C 2.200 178.118 176.094 -0.293 0.000 1.064 450 V CA 1.683 63.911 62.300 -0.121 0.000 1.066 450 V CB -0.783 31.186 31.823 0.245 0.000 0.667 450 V HN 0.375 nan 8.190 nan 0.000 0.461 451 A N -0.694 121.677 122.820 -0.748 0.000 1.972 451 A HA -0.216 4.121 4.320 0.027 0.000 0.219 451 A C 2.182 179.567 177.584 -0.331 0.000 1.169 451 A CA 1.395 53.055 52.037 -0.628 0.000 0.635 451 A CB -0.322 18.143 19.000 -0.891 0.000 0.810 451 A HN 0.541 nan 8.150 nan 0.000 0.446 452 Q N -0.596 118.938 119.800 -0.444 0.000 2.172 452 Q HA -0.043 4.314 4.340 0.027 0.000 0.200 452 Q C 2.083 177.950 176.000 -0.221 0.000 0.964 452 Q CA 1.351 56.882 55.803 -0.455 0.000 0.855 452 Q CB -0.517 27.603 28.738 -1.031 0.000 0.918 452 Q HN 0.792 nan 8.270 nan 0.000 0.444 453 M N -0.146 119.352 119.600 -0.170 0.000 2.117 453 M HA -0.145 4.351 4.480 0.027 0.000 0.262 453 M C 2.239 178.598 176.300 0.099 0.000 1.065 453 M CA 1.112 56.489 55.300 0.129 0.000 1.114 453 M CB -0.354 32.326 32.600 0.135 0.000 1.361 453 M HN -0.039 nan 8.290 nan 0.000 0.408 454 V N 0.194 120.135 119.914 0.045 0.000 2.295 454 V HA -0.275 3.861 4.120 0.027 0.000 0.246 454 V C 2.424 178.558 176.094 0.066 0.000 1.049 454 V CA 1.965 64.307 62.300 0.070 0.000 1.024 454 V CB -0.831 31.044 31.823 0.086 0.000 0.648 454 V HN 0.474 nan 8.190 nan 0.000 0.447 455 R N -0.076 120.449 120.500 0.042 0.000 2.091 455 R HA -0.117 4.239 4.340 0.027 0.000 0.238 455 R C 1.940 178.292 176.300 0.087 0.000 1.136 455 R CA 1.610 57.744 56.100 0.056 0.000 0.959 455 R CB -0.171 30.150 30.300 0.035 0.000 0.856 455 R HN 0.449 nan 8.270 nan 0.000 0.437 456 L N 0.796 122.094 121.223 0.126 0.000 2.611 456 L HA 0.140 4.497 4.340 0.027 0.000 0.229 456 L C 0.063 176.997 176.870 0.107 0.000 1.137 456 L CA 0.200 55.120 54.840 0.134 0.000 0.901 456 L CB 0.052 42.232 42.059 0.202 0.000 1.098 456 L HN 0.207 nan 8.230 nan 0.000 0.456 457 K N 0.855 121.314 120.400 0.098 0.000 3.096 457 K HA -0.162 4.175 4.320 0.027 0.000 0.266 457 K C -0.477 176.172 176.600 0.081 0.000 1.043 457 K CA 0.401 56.736 56.287 0.080 0.000 0.758 457 K CB -1.843 30.695 32.500 0.063 0.000 1.260 457 K HN 0.307 nan 8.250 nan 0.000 0.481 458 L N 0.924 122.209 121.223 0.104 0.000 2.265 458 L HA 0.247 4.604 4.340 0.027 0.000 0.288 458 L C -1.683 175.239 176.870 0.086 0.000 1.058 458 L CA -2.189 52.710 54.840 0.098 0.000 0.809 458 L CB 0.672 42.815 42.059 0.139 0.000 1.179 458 L HN -0.145 nan 8.230 nan 0.000 0.429 459 P HA 0.061 nan 4.420 nan 0.000 0.228 459 P C -0.185 177.145 177.300 0.050 0.000 1.748 459 P CA -0.056 63.075 63.100 0.052 0.000 0.909 459 P CB -0.104 31.622 31.700 0.042 0.000 1.882 460 V N 1.759 121.711 119.914 0.063 0.000 2.572 460 V HA 0.059 4.195 4.120 0.027 0.000 0.291 460 V C 0.946 177.048 176.094 0.014 0.000 1.039 460 V CA -0.014 62.319 62.300 0.056 0.000 1.055 460 V CB 0.439 32.312 31.823 0.084 0.000 0.969 460 V HN 0.194 nan 8.190 nan 0.000 0.482 461 I N 6.332 126.894 120.570 -0.014 0.000 2.304 461 I HA 0.383 4.570 4.170 0.027 0.000 0.291 461 I C -0.189 175.827 176.117 -0.168 0.000 1.018 461 I CA 0.001 61.228 61.300 -0.122 0.000 1.260 461 I CB 0.825 38.749 38.000 -0.126 0.000 1.390 461 I HN 0.432 nan 8.210 nan 0.000 0.475 462 I N 6.652 127.079 120.570 -0.238 0.000 2.330 462 I HA 0.276 4.463 4.170 0.027 0.000 0.289 462 I C -0.757 175.161 176.117 -0.332 0.000 1.001 462 I CA -0.421 60.781 61.300 -0.165 0.000 1.193 462 I CB 0.834 38.801 38.000 -0.055 0.000 1.345 462 I HN 0.355 nan 8.210 nan 0.000 0.461 463 F N 6.799 126.724 119.950 -0.042 0.000 2.335 463 F HA 0.255 4.799 4.527 0.027 0.000 0.365 463 F C 0.106 175.832 175.800 -0.124 0.000 1.122 463 F CA -0.496 57.463 58.000 -0.067 0.000 1.151 463 F CB 0.790 39.768 39.000 -0.037 0.000 1.282 463 F HN 0.296 nan 8.300 nan 0.000 0.513 464 L N 6.247 127.412 121.223 -0.097 0.000 2.261 464 L HA 0.377 4.733 4.340 0.027 0.000 0.289 464 L C -0.599 176.126 176.870 -0.241 0.000 1.059 464 L CA -0.367 54.305 54.840 -0.280 0.000 0.816 464 L CB 0.304 42.036 42.059 -0.544 0.000 1.191 464 L HN 0.351 nan 8.230 nan 0.000 0.431 465 I N 5.332 125.791 120.570 -0.186 0.000 2.294 465 I HA 0.131 4.317 4.170 0.027 0.000 0.295 465 I C 0.488 176.469 176.117 -0.225 0.000 1.098 465 I CA -0.181 61.031 61.300 -0.147 0.000 1.277 465 I CB 0.009 37.972 38.000 -0.062 0.000 1.434 465 I HN 0.526 nan 8.210 nan 0.000 0.498 466 N N 6.310 124.830 118.700 -0.301 0.000 2.645 466 N HA 0.079 4.836 4.740 0.027 0.000 0.233 466 N C 0.410 175.843 175.510 -0.128 0.000 1.058 466 N CA -0.214 52.649 53.050 -0.311 0.000 0.942 466 N CB 0.190 38.355 38.487 -0.535 0.000 1.210 466 N HN 0.451 nan 8.380 nan 0.000 0.512 467 N N 2.768 121.449 118.700 -0.031 0.000 2.273 467 N HA 0.004 4.760 4.740 0.027 0.000 0.231 467 N C -0.536 175.061 175.510 0.144 0.000 1.134 467 N CA -0.569 52.514 53.050 0.055 0.000 0.856 467 N CB -0.534 37.973 38.487 0.032 0.000 1.068 467 N HN 0.321 nan 8.380 nan 0.000 0.510 468 Y N 0.483 120.765 120.300 -0.030 0.000 3.018 468 Y HA 0.002 4.569 4.550 0.028 0.000 0.181 468 Y C 0.391 176.259 175.900 -0.053 0.000 1.542 468 Y CA 0.799 58.889 58.100 -0.016 0.000 0.975 468 Y CB -1.304 37.167 38.460 0.020 0.000 1.379 468 Y HN 0.731 nan 8.280 nan 0.000 0.423 469 G N 0.722 109.461 108.800 -0.101 0.000 2.346 469 G HA2 0.145 4.122 3.960 0.027 0.000 0.294 469 G HA3 0.145 4.122 3.960 0.027 0.000 0.294 469 G C -1.507 173.362 174.900 -0.051 0.000 1.294 469 G CA -0.626 44.318 45.100 -0.260 0.000 0.962 469 G HN 0.326 nan 8.290 nan 0.000 0.508 470 Y N 1.902 122.169 120.300 -0.055 0.000 2.714 470 Y HA 0.460 5.027 4.550 0.028 0.000 0.333 470 Y C 2.110 178.000 175.900 -0.017 0.000 1.220 470 Y CA -0.146 57.938 58.100 -0.026 0.000 1.513 470 Y CB 0.206 38.668 38.460 0.004 0.000 1.435 470 Y HN 0.493 nan 8.280 nan 0.000 0.489 471 T N 1.823 116.450 114.554 0.121 0.000 2.777 471 T HA -0.188 4.178 4.350 0.027 0.000 0.266 471 T C 2.183 176.920 174.700 0.062 0.000 1.040 471 T CA 1.280 63.418 62.100 0.063 0.000 1.141 471 T CB -0.128 68.759 68.868 0.032 0.000 0.868 471 T HN 0.677 nan 8.240 nan 0.000 0.444 472 I N 1.040 121.645 120.570 0.059 0.000 2.208 472 I HA -0.207 3.979 4.170 0.027 0.000 0.245 472 I C 2.370 178.549 176.117 0.105 0.000 1.097 472 I CA 1.573 62.918 61.300 0.074 0.000 1.363 472 I CB -0.021 38.002 38.000 0.038 0.000 1.051 472 I HN 0.160 nan 8.210 nan 0.000 0.413 473 E N 0.158 120.422 120.200 0.107 0.000 2.107 473 E HA -0.140 4.226 4.350 0.027 0.000 0.191 473 E C 2.353 179.040 176.600 0.145 0.000 0.982 473 E CA 1.130 57.614 56.400 0.140 0.000 0.809 473 E CB -0.439 29.372 29.700 0.184 0.000 0.756 473 E HN 0.419 nan 8.360 nan 0.000 0.459 474 V N 1.637 121.619 119.914 0.114 0.000 2.324 474 V HA -0.254 3.882 4.120 0.027 0.000 0.250 474 V C 2.184 178.299 176.094 0.035 0.000 1.060 474 V CA 1.482 63.816 62.300 0.055 0.000 1.042 474 V CB -0.405 31.430 31.823 0.020 0.000 0.650 474 V HN 0.277 nan 8.190 nan 0.000 0.450 475 M N -1.556 118.068 119.600 0.041 0.000 2.595 475 M HA 0.146 4.642 4.480 0.027 0.000 0.248 475 M C 1.737 178.055 176.300 0.029 0.000 1.119 475 M CA 1.210 56.522 55.300 0.019 0.000 1.079 475 M CB -0.646 31.957 32.600 0.005 0.000 1.472 475 M HN 0.337 nan 8.290 nan 0.000 0.501 476 I N -1.900 118.709 120.570 0.065 0.000 2.900 476 I HA -0.035 4.151 4.170 0.027 0.000 0.251 476 I C 0.347 176.549 176.117 0.141 0.000 1.102 476 I CA 0.428 61.766 61.300 0.062 0.000 1.457 476 I CB 0.339 38.379 38.000 0.065 0.000 1.285 476 I HN 0.214 nan 8.210 nan 0.000 0.459 477 H N 0.324 119.430 119.070 0.060 0.000 3.240 477 H HA 0.258 4.831 4.556 0.028 0.000 0.329 477 H C -1.502 173.918 175.328 0.153 0.000 1.024 477 H CA -0.768 55.332 56.048 0.087 0.000 1.487 477 H CB 0.853 30.667 29.762 0.088 0.000 1.909 477 H HN -0.061 nan 8.280 nan 0.000 0.465 478 D N 2.766 123.041 120.400 -0.208 0.000 2.264 478 D HA 0.611 5.268 4.640 0.027 0.000 0.249 478 D C 0.303 176.443 176.300 -0.267 0.000 1.070 478 D CA 0.932 54.845 54.000 -0.144 0.000 0.912 478 D CB 1.344 42.055 40.800 -0.147 0.000 1.193 478 D HN 0.828 nan 8.370 nan 0.000 0.427 479 G N 1.734 110.260 108.800 -0.458 0.000 2.495 479 G HA2 0.290 4.267 3.960 0.027 0.000 0.294 479 G HA3 0.290 4.267 3.960 0.027 0.000 0.294 479 G C -2.399 171.957 174.900 -0.907 0.000 1.397 479 G CA -0.838 43.744 45.100 -0.864 0.000 0.790 479 G HN 0.272 nan 8.290 nan 0.000 0.486 480 P HA 0.009 nan 4.420 nan 0.000 0.223 480 P C 1.111 178.235 177.300 -0.293 0.000 1.151 480 P CA 0.914 63.788 63.100 -0.376 0.000 0.787 480 P CB -0.145 31.433 31.700 -0.203 0.000 0.788 481 Y N -1.966 118.339 120.300 0.008 0.000 2.632 481 Y HA 0.109 4.677 4.550 0.029 0.000 0.301 481 Y C 1.327 177.251 175.900 0.041 0.000 1.172 481 Y CA 0.033 58.155 58.100 0.037 0.000 1.328 481 Y CB -1.915 36.594 38.460 0.082 0.000 1.016 481 Y HN -0.079 nan 8.280 nan 0.000 0.529 482 N N 0.172 118.881 118.700 0.015 0.000 2.280 482 N HA -0.015 4.742 4.740 0.027 0.000 0.192 482 N C -0.662 174.644 175.510 -0.342 0.000 1.109 482 N CA 0.166 53.217 53.050 0.002 0.000 0.855 482 N CB -0.084 38.442 38.487 0.065 0.000 0.974 482 N HN 0.340 nan 8.380 nan 0.000 0.482 483 N N 1.266 119.768 118.700 -0.330 0.000 2.498 483 N HA 0.322 5.078 4.740 0.027 0.000 0.287 483 N C 0.218 175.481 175.510 -0.412 0.000 1.097 483 N CA -0.288 52.514 53.050 -0.414 0.000 0.973 483 N CB 1.869 40.165 38.487 -0.318 0.000 1.153 483 N HN 0.175 nan 8.380 nan 0.000 0.472 484 I N -2.505 117.797 120.570 -0.446 0.000 3.108 484 I HA 0.605 4.791 4.170 0.027 0.000 0.312 484 I C -0.157 175.934 176.117 -0.043 0.000 1.095 484 I CA -1.248 59.900 61.300 -0.253 0.000 1.000 484 I CB 1.794 39.617 38.000 -0.295 0.000 1.229 484 I HN 0.059 nan 8.210 nan 0.000 0.454 485 K N 2.854 123.304 120.400 0.084 0.000 2.312 485 K HA 0.213 4.549 4.320 0.027 0.000 0.287 485 K C -0.490 176.270 176.600 0.265 0.000 1.062 485 K CA 0.092 56.511 56.287 0.220 0.000 0.934 485 K CB 0.387 33.037 32.500 0.251 0.000 1.027 485 K HN 0.685 nan 8.250 nan 0.000 0.478 486 N N 3.445 122.348 118.700 0.339 0.000 2.508 486 N HA 0.213 4.969 4.740 0.027 0.000 0.264 486 N C -1.184 174.468 175.510 0.236 0.000 1.216 486 N CA -0.113 53.073 53.050 0.227 0.000 0.943 486 N CB 0.378 38.903 38.487 0.064 0.000 1.113 486 N HN 0.351 nan 8.380 nan 0.000 0.447 487 W N 0.378 121.457 121.300 -0.369 0.000 2.736 487 W HA 0.253 4.929 4.660 0.027 0.000 0.355 487 W C -0.205 175.952 176.519 -0.603 0.000 1.102 487 W CA -0.898 56.109 57.345 -0.564 0.000 1.164 487 W CB 0.048 29.027 29.460 -0.801 0.000 1.422 487 W HN 0.445 nan 8.180 nan 0.000 0.572 488 D N 0.793 121.133 120.400 -0.100 0.000 2.508 488 D HA 0.038 4.695 4.640 0.027 0.000 0.224 488 D C 0.651 176.938 176.300 -0.022 0.000 1.171 488 D CA 0.010 53.991 54.000 -0.032 0.000 1.006 488 D CB -0.243 40.554 40.800 -0.005 0.000 1.073 488 D HN 0.183 nan 8.370 nan 0.000 0.513 489 Y N 2.035 122.420 120.300 0.142 0.000 2.224 489 Y HA -0.135 4.432 4.550 0.027 0.000 0.289 489 Y C 2.518 178.433 175.900 0.026 0.000 1.146 489 Y CA 1.201 59.357 58.100 0.094 0.000 1.182 489 Y CB -0.495 37.905 38.460 -0.100 0.000 0.983 489 Y HN 0.481 nan 8.280 nan 0.000 0.524 490 A N 0.265 123.182 122.820 0.163 0.000 1.933 490 A HA -0.130 4.207 4.320 0.027 0.000 0.218 490 A C 2.547 180.164 177.584 0.055 0.000 1.175 490 A CA 1.752 53.846 52.037 0.094 0.000 0.628 490 A CB -1.462 17.602 19.000 0.106 0.000 0.814 490 A HN 0.474 nan 8.150 nan 0.000 0.444 491 G N -0.768 108.054 108.800 0.037 0.000 2.509 491 G HA2 -0.020 3.956 3.960 0.027 0.000 0.218 491 G HA3 -0.020 3.956 3.960 0.027 0.000 0.218 491 G C 1.330 176.187 174.900 -0.071 0.000 1.124 491 G CA 0.912 46.004 45.100 -0.014 0.000 0.776 491 G HN 0.431 nan 8.290 nan 0.000 0.547 492 L N 0.495 121.673 121.223 -0.075 0.000 2.191 492 L HA 0.037 4.393 4.340 0.027 0.000 0.212 492 L C 2.617 179.291 176.870 -0.327 0.000 1.103 492 L CA 1.287 55.975 54.840 -0.253 0.000 0.769 492 L CB -0.269 41.726 42.059 -0.107 0.000 0.908 492 L HN 0.099 nan 8.230 nan 0.000 0.438 493 M N -1.138 118.418 119.600 -0.073 0.000 2.117 493 M HA -0.147 4.349 4.480 0.027 0.000 0.262 493 M C 2.071 178.385 176.300 0.022 0.000 1.065 493 M CA 1.365 56.687 55.300 0.036 0.000 1.114 493 M CB -1.298 31.352 32.600 0.083 0.000 1.361 493 M HN 0.204 nan 8.290 nan 0.000 0.408 494 E N 0.306 120.497 120.200 -0.014 0.000 2.150 494 E HA -0.070 4.297 4.350 0.027 0.000 0.193 494 E C 2.393 178.981 176.600 -0.019 0.000 0.985 494 E CA 0.786 57.184 56.400 -0.002 0.000 0.814 494 E CB -0.476 29.219 29.700 -0.009 0.000 0.752 494 E HN 0.310 nan 8.360 nan 0.000 0.466 495 V N 0.921 120.771 119.914 -0.106 0.000 2.287 495 V HA -0.241 3.896 4.120 0.027 0.000 0.248 495 V C 2.066 178.171 176.094 0.018 0.000 1.053 495 V CA 1.594 63.821 62.300 -0.122 0.000 1.027 495 V CB -0.554 31.096 31.823 -0.289 0.000 0.646 495 V HN 0.129 nan 8.190 nan 0.000 0.447 496 F N 0.628 120.603 119.950 0.041 0.000 2.325 496 F HA -0.025 4.518 4.527 0.028 0.000 0.299 496 F C 2.282 178.105 175.800 0.039 0.000 1.090 496 F CA 0.556 58.581 58.000 0.041 0.000 1.392 496 F CB -1.194 37.838 39.000 0.053 0.000 1.053 496 F HN 0.221 nan 8.300 nan 0.000 0.521 497 N N 0.370 119.194 118.700 0.207 0.000 2.084 497 N HA -0.096 4.660 4.740 0.027 0.000 0.190 497 N C 1.880 177.453 175.510 0.106 0.000 1.030 497 N CA 1.504 54.633 53.050 0.131 0.000 0.849 497 N CB -0.813 37.728 38.487 0.089 0.000 1.012 497 N HN 0.289 nan 8.380 nan 0.000 0.423 498 G N 1.109 109.963 108.800 0.090 0.000 2.249 498 G HA2 -0.291 3.685 3.960 0.027 0.000 0.273 498 G HA3 -0.291 3.685 3.960 0.027 0.000 0.273 498 G C -0.309 174.619 174.900 0.046 0.000 1.036 498 G CA -0.025 45.117 45.100 0.070 0.000 0.824 498 G HN 0.292 nan 8.290 nan 0.000 0.504 499 N N 0.420 119.142 118.700 0.038 0.000 2.454 499 N HA 0.382 5.139 4.740 0.027 0.000 0.260 499 N C 1.440 176.953 175.510 0.006 0.000 1.218 499 N CA 1.637 54.702 53.050 0.025 0.000 0.904 499 N CB 0.923 39.424 38.487 0.024 0.000 1.065 499 N HN 1.352 nan 8.380 nan 0.000 0.462 500 G N 0.299 109.097 108.800 -0.003 0.000 2.175 500 G HA2 -0.198 3.779 3.960 0.027 0.000 0.244 500 G HA3 -0.198 3.779 3.960 0.027 0.000 0.244 500 G C 0.569 175.434 174.900 -0.057 0.000 0.982 500 G CA 0.238 45.323 45.100 -0.026 0.000 0.641 500 G HN 0.861 nan 8.290 nan 0.000 0.527 501 G N -1.051 107.721 108.800 -0.046 0.000 2.773 501 G HA2 0.507 4.484 3.960 0.027 0.000 0.186 501 G HA3 0.507 4.484 3.960 0.027 0.000 0.186 501 G C 0.686 175.526 174.900 -0.100 0.000 1.411 501 G CA 0.181 45.219 45.100 -0.104 0.000 1.054 501 G HN 0.129 nan 8.290 nan 0.000 0.579 502 Y N 0.805 121.116 120.300 0.017 0.000 2.352 502 Y HA 0.085 4.651 4.550 0.028 0.000 0.292 502 Y C 1.350 177.261 175.900 0.018 0.000 1.136 502 Y CA 1.284 59.393 58.100 0.015 0.000 1.227 502 Y CB 0.069 38.537 38.460 0.014 0.000 0.991 502 Y HN 0.595 nan 8.280 nan 0.000 0.545 503 D N -2.268 118.232 120.400 0.165 0.000 3.402 503 D HA 0.530 5.187 4.640 0.027 0.000 0.287 503 D C -0.518 175.828 176.300 0.077 0.000 1.365 503 D CA -0.318 53.747 54.000 0.108 0.000 1.012 503 D CB 0.686 41.547 40.800 0.101 0.000 1.325 503 D HN -0.084 nan 8.370 nan 0.000 0.627 504 S N -2.463 113.279 115.700 0.071 0.000 2.688 504 S HA 0.847 5.334 4.470 0.027 0.000 0.275 504 S C -0.498 174.142 174.600 0.067 0.000 1.175 504 S CA -0.469 57.768 58.200 0.062 0.000 0.818 504 S CB 1.503 64.732 63.200 0.049 0.000 1.157 504 S HN 1.269 nan 8.310 nan 0.000 0.482 505 G N -1.168 107.672 108.800 0.066 0.000 2.646 505 G HA2 0.726 4.702 3.960 0.027 0.000 0.291 505 G HA3 0.726 4.702 3.960 0.027 0.000 0.291 505 G C -0.560 174.378 174.900 0.065 0.000 1.445 505 G CA -0.246 44.898 45.100 0.072 0.000 0.814 505 G HN 1.550 nan 8.290 nan 0.000 0.495 506 A N -0.011 122.848 122.820 0.065 0.000 2.631 506 A HA 0.706 5.043 4.320 0.027 0.000 0.294 506 A C 1.018 178.639 177.584 0.061 0.000 1.156 506 A CA 0.527 52.597 52.037 0.056 0.000 0.963 506 A CB -0.154 18.874 19.000 0.048 0.000 1.202 506 A HN 1.543 nan 8.150 nan 0.000 0.523 507 G N 0.205 109.052 108.800 0.078 0.000 2.569 507 G HA2 0.458 4.435 3.960 0.027 0.000 0.249 507 G HA3 0.458 4.435 3.960 0.027 0.000 0.249 507 G C -0.265 174.674 174.900 0.066 0.000 1.216 507 G CA -0.215 44.935 45.100 0.084 0.000 0.845 507 G HN 0.369 nan 8.290 nan 0.000 0.568 508 K N -0.013 120.419 120.400 0.053 0.000 2.427 508 K HA 0.560 4.896 4.320 0.027 0.000 0.252 508 K C -0.347 176.272 176.600 0.032 0.000 0.931 508 K CA -0.712 55.597 56.287 0.037 0.000 0.793 508 K CB 2.594 35.108 32.500 0.022 0.000 1.211 508 K HN 0.604 nan 8.250 nan 0.000 0.426 509 G N 2.960 111.779 108.800 0.031 0.000 2.544 509 G HA2 0.659 4.636 3.960 0.027 0.000 0.313 509 G HA3 0.659 4.636 3.960 0.027 0.000 0.313 509 G C -0.936 173.981 174.900 0.029 0.000 1.316 509 G CA -0.527 44.590 45.100 0.029 0.000 0.944 509 G HN 0.361 nan 8.290 nan 0.000 0.489 510 L N 1.099 122.337 121.223 0.025 0.000 2.371 510 L HA 0.602 4.958 4.340 0.027 0.000 0.262 510 L C -0.131 176.786 176.870 0.079 0.000 1.006 510 L CA -1.080 53.785 54.840 0.042 0.000 0.818 510 L CB 2.744 44.818 42.059 0.025 0.000 1.354 510 L HN 0.321 nan 8.230 nan 0.000 0.415 511 K N 1.239 121.708 120.400 0.114 0.000 2.164 511 K HA 0.820 5.156 4.320 0.027 0.000 0.258 511 K C -0.897 175.809 176.600 0.176 0.000 0.951 511 K CA -0.626 55.788 56.287 0.211 0.000 0.844 511 K CB 2.248 34.889 32.500 0.236 0.000 1.099 511 K HN 0.667 nan 8.250 nan 0.000 0.435 512 A N 2.607 125.578 122.820 0.252 0.000 2.357 512 A HA 0.318 4.655 4.320 0.027 0.000 0.295 512 A C -0.245 177.480 177.584 0.235 0.000 1.121 512 A CA -0.690 51.459 52.037 0.187 0.000 0.742 512 A CB 0.649 19.743 19.000 0.156 0.000 1.181 512 A HN 0.832 nan 8.150 nan 0.000 0.454 513 K N 0.799 121.268 120.400 0.115 0.000 2.402 513 K HA 0.170 4.506 4.320 0.027 0.000 0.204 513 K C 0.242 176.874 176.600 0.053 0.000 1.056 513 K CA 0.817 57.147 56.287 0.072 0.000 1.069 513 K CB 0.972 33.422 32.500 -0.084 0.000 0.888 513 K HN 0.836 nan 8.250 nan 0.000 0.546 514 T N -4.669 109.918 114.554 0.055 0.000 2.864 514 T HA 0.342 4.709 4.350 0.027 0.000 0.299 514 T C 1.101 175.831 174.700 0.049 0.000 1.166 514 T CA -0.558 61.567 62.100 0.042 0.000 1.007 514 T CB 1.670 70.552 68.868 0.023 0.000 1.219 514 T HN -0.019 nan 8.240 nan 0.000 0.506 515 G N 0.043 108.866 108.800 0.039 0.000 2.432 515 G HA2 0.089 4.065 3.960 0.027 0.000 0.219 515 G HA3 0.089 4.065 3.960 0.027 0.000 0.219 515 G C 1.418 176.342 174.900 0.040 0.000 1.135 515 G CA 0.822 45.946 45.100 0.039 0.000 0.767 515 G HN 1.139 nan 8.290 nan 0.000 0.550 516 G N 0.517 109.337 108.800 0.033 0.000 2.402 516 G HA2 -0.096 3.880 3.960 0.027 0.000 0.216 516 G HA3 -0.096 3.880 3.960 0.027 0.000 0.216 516 G C 1.596 176.519 174.900 0.038 0.000 1.162 516 G CA 0.956 46.075 45.100 0.031 0.000 0.777 516 G HN 0.516 nan 8.290 nan 0.000 0.539 517 E N -0.347 119.878 120.200 0.042 0.000 2.106 517 E HA -0.080 4.287 4.350 0.027 0.000 0.192 517 E C 2.366 179.007 176.600 0.067 0.000 0.984 517 E CA 0.580 57.009 56.400 0.049 0.000 0.806 517 E CB -0.135 29.593 29.700 0.048 0.000 0.750 517 E HN 0.332 nan 8.360 nan 0.000 0.458 518 L N 1.077 122.348 121.223 0.081 0.000 2.017 518 L HA -0.115 4.241 4.340 0.027 0.000 0.208 518 L C 2.216 179.149 176.870 0.105 0.000 1.073 518 L CA 2.033 56.939 54.840 0.109 0.000 0.745 518 L CB -0.702 41.426 42.059 0.115 0.000 0.894 518 L HN 0.025 nan 8.230 nan 0.000 0.432 519 A N -0.868 121.999 122.820 0.077 0.000 1.908 519 A HA -0.186 4.151 4.320 0.027 0.000 0.218 519 A C 2.146 179.767 177.584 0.061 0.000 1.181 519 A CA 1.716 53.794 52.037 0.068 0.000 0.627 519 A CB -0.580 18.450 19.000 0.049 0.000 0.818 519 A HN 0.535 nan 8.150 nan 0.000 0.445 520 E N -0.083 120.148 120.200 0.052 0.000 2.072 520 E HA -0.112 4.254 4.350 0.027 0.000 0.191 520 E C 2.355 178.981 176.600 0.043 0.000 0.985 520 E CA 1.247 57.672 56.400 0.042 0.000 0.801 520 E CB -0.659 29.061 29.700 0.034 0.000 0.750 520 E HN 0.575 nan 8.360 nan 0.000 0.452 521 A N 1.135 123.986 122.820 0.051 0.000 1.933 521 A HA -0.132 4.204 4.320 0.027 0.000 0.218 521 A C 2.338 179.942 177.584 0.033 0.000 1.175 521 A CA 1.033 53.093 52.037 0.039 0.000 0.628 521 A CB -0.620 18.409 19.000 0.047 0.000 0.814 521 A HN 0.176 nan 8.150 nan 0.000 0.444 522 I N -0.557 120.056 120.570 0.071 0.000 2.286 522 I HA -0.271 3.916 4.170 0.027 0.000 0.248 522 I C 2.443 178.594 176.117 0.056 0.000 1.115 522 I CA 1.461 62.813 61.300 0.087 0.000 1.392 522 I CB -0.255 37.843 38.000 0.162 0.000 1.065 522 I HN 0.319 nan 8.210 nan 0.000 0.418 523 K N 0.324 120.754 120.400 0.050 0.000 2.032 523 K HA -0.155 4.182 4.320 0.027 0.000 0.209 523 K C 2.062 178.678 176.600 0.027 0.000 1.048 523 K CA 1.383 57.693 56.287 0.038 0.000 0.927 523 K CB -0.282 32.238 32.500 0.034 0.000 0.712 523 K HN 0.152 nan 8.250 nan 0.000 0.441 524 V N 1.437 121.364 119.914 0.022 0.000 2.343 524 V HA -0.276 3.861 4.120 0.027 0.000 0.247 524 V C 2.387 178.484 176.094 0.006 0.000 1.051 524 V CA 2.050 64.358 62.300 0.014 0.000 1.036 524 V CB -0.751 31.080 31.823 0.012 0.000 0.654 524 V HN 0.376 nan 8.190 nan 0.000 0.451 525 A N -0.156 122.660 122.820 -0.006 0.000 1.883 525 A HA -0.179 4.157 4.320 0.027 0.000 0.217 525 A C 2.213 179.796 177.584 -0.002 0.000 1.186 525 A CA 1.911 53.932 52.037 -0.025 0.000 0.624 525 A CB -0.593 18.359 19.000 -0.080 0.000 0.822 525 A HN 0.507 nan 8.150 nan 0.000 0.444 526 L N -0.995 120.237 121.223 0.015 0.000 2.131 526 L HA -0.172 4.184 4.340 0.027 0.000 0.210 526 L C 2.891 179.775 176.870 0.023 0.000 1.092 526 L CA 0.994 55.850 54.840 0.026 0.000 0.759 526 L CB -0.399 41.682 42.059 0.037 0.000 0.903 526 L HN 0.450 nan 8.230 nan 0.000 0.435 527 A N -0.821 122.012 122.820 0.020 0.000 2.123 527 A HA -0.076 4.261 4.320 0.027 0.000 0.214 527 A C 1.087 178.682 177.584 0.019 0.000 1.152 527 A CA 0.270 52.319 52.037 0.020 0.000 0.728 527 A CB -0.439 18.573 19.000 0.019 0.000 0.814 527 A HN 0.356 nan 8.150 nan 0.000 0.464 528 N N 1.218 119.928 118.700 0.018 0.000 2.448 528 N HA 0.087 4.844 4.740 0.027 0.000 0.250 528 N C 0.836 176.360 175.510 0.024 0.000 1.136 528 N CA 0.825 53.887 53.050 0.020 0.000 0.953 528 N CB 0.593 39.090 38.487 0.017 0.000 1.251 528 N HN 0.262 nan 8.380 nan 0.000 0.502 529 T N -1.345 113.225 114.554 0.026 0.000 3.086 529 T HA 0.162 4.529 4.350 0.027 0.000 0.250 529 T C 0.281 175.001 174.700 0.034 0.000 1.074 529 T CA 0.089 62.206 62.100 0.029 0.000 0.988 529 T CB 0.189 69.073 68.868 0.026 0.000 0.988 529 T HN 0.229 nan 8.240 nan 0.000 0.530 530 D N 0.941 121.362 120.400 0.036 0.000 2.398 530 D HA 0.369 5.026 4.640 0.027 0.000 0.210 530 D C 0.973 177.303 176.300 0.050 0.000 1.094 530 D CA 0.267 54.291 54.000 0.041 0.000 0.839 530 D CB 1.105 41.928 40.800 0.037 0.000 0.963 530 D HN 0.640 nan 8.370 nan 0.000 0.506 531 G N 0.884 109.715 108.800 0.052 0.000 2.349 531 G HA2 0.327 4.303 3.960 0.027 0.000 0.294 531 G HA3 0.327 4.303 3.960 0.027 0.000 0.294 531 G C -3.160 171.776 174.900 0.060 0.000 1.380 531 G CA -0.886 44.252 45.100 0.064 0.000 0.811 531 G HN -0.287 nan 8.290 nan 0.000 0.519 532 P HA 0.441 nan 4.420 nan 0.000 0.274 532 P C -0.556 176.770 177.300 0.043 0.000 1.237 532 P CA 0.020 63.159 63.100 0.065 0.000 0.793 532 P CB 1.230 32.988 31.700 0.097 0.000 0.977 533 T N 2.066 116.622 114.554 0.002 0.000 2.840 533 T HA 0.448 4.815 4.350 0.027 0.000 0.287 533 T C -0.412 174.239 174.700 -0.081 0.000 0.991 533 T CA -0.417 61.664 62.100 -0.031 0.000 0.964 533 T CB 0.528 69.360 68.868 -0.060 0.000 0.954 533 T HN 0.275 nan 8.240 nan 0.000 0.438 534 L N 4.949 126.140 121.223 -0.052 0.000 2.282 534 L HA 0.650 5.007 4.340 0.027 0.000 0.288 534 L C -1.052 175.746 176.870 -0.120 0.000 1.033 534 L CA -0.801 53.982 54.840 -0.096 0.000 0.807 534 L CB 0.457 42.494 42.059 -0.037 0.000 1.209 534 L HN 0.646 nan 8.230 nan 0.000 0.423 535 I N 5.072 125.524 120.570 -0.197 0.000 2.354 535 I HA 0.255 4.441 4.170 0.027 0.000 0.286 535 I C -0.076 175.991 176.117 -0.084 0.000 1.007 535 I CA -0.342 60.883 61.300 -0.126 0.000 1.167 535 I CB 1.492 39.386 38.000 -0.177 0.000 1.320 535 I HN 0.615 nan 8.210 nan 0.000 0.458 536 E N 6.306 126.480 120.200 -0.044 0.000 2.052 536 E HA 0.243 4.609 4.350 0.027 0.000 0.283 536 E C -1.187 175.366 176.600 -0.078 0.000 1.071 536 E CA -0.531 55.796 56.400 -0.122 0.000 0.851 536 E CB 0.682 30.340 29.700 -0.071 0.000 1.066 536 E HN 0.616 nan 8.360 nan 0.000 0.396 537 C N 5.889 125.110 119.300 -0.132 0.000 2.273 537 C HA 0.379 4.856 4.460 0.027 0.000 0.328 537 C C -0.408 174.507 174.990 -0.125 0.000 1.275 537 C CA -0.796 58.218 59.018 -0.005 0.000 1.704 537 C CB -0.885 26.884 27.740 0.050 0.000 2.326 537 C HN 0.603 nan 8.230 nan 0.000 0.517 538 F N 5.029 124.995 119.950 0.026 0.000 2.391 538 F HA 0.658 5.202 4.527 0.028 0.000 0.359 538 F C 0.635 176.448 175.800 0.022 0.000 1.122 538 F CA -0.418 57.596 58.000 0.023 0.000 1.120 538 F CB 0.448 39.460 39.000 0.020 0.000 1.142 538 F HN 0.502 nan 8.300 nan 0.000 0.483 539 I N -0.541 120.111 120.570 0.138 0.000 3.191 539 I HA 0.927 5.113 4.170 0.027 0.000 0.313 539 I C 0.003 176.174 176.117 0.090 0.000 1.193 539 I CA -1.349 60.010 61.300 0.099 0.000 0.968 539 I CB 1.815 39.848 38.000 0.055 0.000 1.262 539 I HN 0.527 nan 8.210 nan 0.000 0.456 540 G N 1.052 109.894 108.800 0.071 0.000 2.476 540 G HA2 0.270 4.247 3.960 0.027 0.000 0.269 540 G HA3 0.270 4.247 3.960 0.027 0.000 0.269 540 G C 0.450 175.381 174.900 0.052 0.000 1.195 540 G CA -0.516 44.624 45.100 0.067 0.000 0.843 540 G HN 0.975 nan 8.290 nan 0.000 0.545 541 R N 0.183 120.716 120.500 0.055 0.000 2.103 541 R HA -0.127 4.230 4.340 0.027 0.000 0.242 541 R C 1.622 177.930 176.300 0.014 0.000 1.142 541 R CA 2.046 58.165 56.100 0.033 0.000 0.960 541 R CB -0.073 30.239 30.300 0.020 0.000 0.858 541 R HN 0.559 nan 8.270 nan 0.000 0.439 542 E N 0.245 120.451 120.200 0.011 0.000 2.489 542 E HA -0.031 4.335 4.350 0.027 0.000 0.193 542 E C -0.417 176.180 176.600 -0.004 0.000 1.057 542 E CA 0.322 56.721 56.400 -0.002 0.000 0.866 542 E CB 0.228 29.925 29.700 -0.006 0.000 0.916 542 E HN 0.256 nan 8.360 nan 0.000 0.500 543 D N 1.031 121.435 120.400 0.006 0.000 2.551 543 D HA 0.034 4.690 4.640 0.027 0.000 0.223 543 D C -0.700 175.600 176.300 -0.000 0.000 1.144 543 D CA -0.322 53.681 54.000 0.004 0.000 1.025 543 D CB -0.542 40.268 40.800 0.016 0.000 1.085 543 D HN 0.176 nan 8.370 nan 0.000 0.506 544 C N 0.534 119.825 119.300 -0.015 0.000 2.973 544 C HA 0.856 5.333 4.460 0.027 0.000 0.329 544 C C 0.698 175.664 174.990 -0.041 0.000 1.327 544 C CA -0.718 58.286 59.018 -0.023 0.000 1.632 544 C CB 0.726 28.444 27.740 -0.037 0.000 2.098 544 C HN 0.475 nan 8.230 nan 0.000 0.469 545 T N -1.015 113.508 114.554 -0.051 0.000 2.903 545 T HA 0.194 4.560 4.350 0.027 0.000 0.314 545 T C 0.670 175.300 174.700 -0.116 0.000 1.078 545 T CA 0.312 62.376 62.100 -0.061 0.000 1.114 545 T CB 0.313 69.165 68.868 -0.027 0.000 0.987 545 T HN 0.821 nan 8.240 nan 0.000 0.548 546 E N 1.210 121.358 120.200 -0.085 0.000 2.153 546 E HA -0.152 4.214 4.350 0.027 0.000 0.194 546 E C 2.041 178.553 176.600 -0.148 0.000 0.988 546 E CA 1.289 57.633 56.400 -0.094 0.000 0.811 546 E CB -0.053 29.612 29.700 -0.058 0.000 0.746 546 E HN 0.790 nan 8.360 nan 0.000 0.466 547 E N 0.819 120.916 120.200 -0.173 0.000 2.077 547 E HA -0.196 4.170 4.350 0.027 0.000 0.193 547 E C 1.935 178.182 176.600 -0.587 0.000 0.989 547 E CA 0.642 56.890 56.400 -0.254 0.000 0.800 547 E CB -0.154 29.502 29.700 -0.073 0.000 0.746 547 E HN 0.105 nan 8.360 nan 0.000 0.452 548 L N 0.341 121.015 121.223 -0.915 0.000 2.042 548 L HA -0.172 4.184 4.340 0.027 0.000 0.210 548 L C 2.034 178.684 176.870 -0.368 0.000 1.076 548 L CA 1.500 55.703 54.840 -1.062 0.000 0.749 548 L CB -0.498 41.096 42.059 -0.775 0.000 0.893 548 L HN 0.023 nan 8.230 nan 0.000 0.432 549 V N -0.032 119.735 119.914 -0.245 0.000 2.287 549 V HA -0.335 3.801 4.120 0.027 0.000 0.248 549 V C 2.614 178.650 176.094 -0.096 0.000 1.053 549 V CA 2.368 64.592 62.300 -0.126 0.000 1.027 549 V CB -0.795 30.969 31.823 -0.099 0.000 0.646 549 V HN 0.488 nan 8.190 nan 0.000 0.447 550 K N -1.291 119.046 120.400 -0.105 0.000 2.025 550 K HA -0.228 4.109 4.320 0.027 0.000 0.207 550 K C 1.982 178.550 176.600 -0.053 0.000 1.049 550 K CA 1.931 58.175 56.287 -0.072 0.000 0.933 550 K CB -0.351 32.109 32.500 -0.067 0.000 0.714 550 K HN 0.606 nan 8.250 nan 0.000 0.438 551 W N 1.584 122.711 121.300 -0.288 0.000 2.358 551 W HA -0.121 4.554 4.660 0.026 0.000 0.303 551 W C 1.976 178.379 176.519 -0.194 0.000 1.208 551 W CA 1.950 59.127 57.345 -0.279 0.000 1.274 551 W CB -0.567 28.675 29.460 -0.362 0.000 1.138 551 W HN 0.093 nan 8.180 nan 0.000 0.515 552 G N 0.427 109.218 108.800 -0.015 0.000 2.432 552 G HA2 -0.277 3.700 3.960 0.027 0.000 0.219 552 G HA3 -0.277 3.700 3.960 0.027 0.000 0.219 552 G C 1.484 176.254 174.900 -0.216 0.000 1.135 552 G CA 1.081 46.089 45.100 -0.153 0.000 0.767 552 G HN 0.304 nan 8.290 nan 0.000 0.550 553 K N -0.193 120.116 120.400 -0.151 0.000 2.097 553 K HA 0.017 4.354 4.320 0.027 0.000 0.205 553 K C 2.726 179.234 176.600 -0.152 0.000 1.050 553 K CA 0.530 56.747 56.287 -0.116 0.000 0.938 553 K CB -0.048 32.407 32.500 -0.075 0.000 0.718 553 K HN 0.034 nan 8.250 nan 0.000 0.442 554 R N 0.548 120.915 120.500 -0.222 0.000 2.090 554 R HA -0.033 4.324 4.340 0.027 0.000 0.228 554 R C 2.289 178.420 176.300 -0.282 0.000 1.110 554 R CA 0.763 56.732 56.100 -0.219 0.000 0.973 554 R CB -0.811 29.352 30.300 -0.229 0.000 0.869 554 R HN 0.053 nan 8.270 nan 0.000 0.440 555 V N 1.453 121.074 119.914 -0.488 0.000 2.295 555 V HA -0.218 3.918 4.120 0.027 0.000 0.246 555 V C 2.547 178.514 176.094 -0.212 0.000 1.049 555 V CA 1.909 63.932 62.300 -0.461 0.000 1.024 555 V CB -0.855 30.462 31.823 -0.843 0.000 0.648 555 V HN 0.308 nan 8.190 nan 0.000 0.447 556 A N -0.105 122.611 122.820 -0.173 0.000 1.908 556 A HA -0.147 4.189 4.320 0.027 0.000 0.218 556 A C 2.406 179.962 177.584 -0.047 0.000 1.181 556 A CA 2.191 54.185 52.037 -0.071 0.000 0.627 556 A CB -0.761 18.226 19.000 -0.021 0.000 0.818 556 A HN 0.582 nan 8.150 nan 0.000 0.445 557 A N -0.249 122.540 122.820 -0.052 0.000 1.898 557 A HA 0.197 4.533 4.320 0.027 0.000 0.216 557 A C 2.506 180.095 177.584 0.010 0.000 1.181 557 A CA 2.007 54.033 52.037 -0.018 0.000 0.620 557 A CB -0.982 18.007 19.000 -0.019 0.000 0.819 557 A HN 1.029 nan 8.150 nan 0.000 0.442 558 A N 0.391 123.218 122.820 0.013 0.000 1.877 558 A HA -0.189 4.147 4.320 0.027 0.000 0.216 558 A C 1.887 179.522 177.584 0.085 0.000 1.186 558 A CA 1.813 53.907 52.037 0.096 0.000 0.620 558 A CB -0.655 18.406 19.000 0.102 0.000 0.822 558 A HN 0.526 nan 8.150 nan 0.000 0.443 559 N N 0.560 119.279 118.700 0.031 0.000 2.166 559 N HA -0.121 4.636 4.740 0.027 0.000 0.186 559 N C 1.784 177.297 175.510 0.005 0.000 1.019 559 N CA 1.830 54.892 53.050 0.020 0.000 0.856 559 N CB -0.364 38.117 38.487 -0.011 0.000 0.993 559 N HN 0.631 nan 8.380 nan 0.000 0.426 560 S N 0.168 115.865 115.700 -0.005 0.000 2.556 560 S HA 0.068 4.554 4.470 0.027 0.000 0.216 560 S C 0.578 175.177 174.600 -0.001 0.000 0.970 560 S CA -0.658 57.532 58.200 -0.017 0.000 0.912 560 S CB 0.049 63.229 63.200 -0.033 0.000 0.790 560 S HN 0.316 nan 8.310 nan 0.000 0.504 561 R N 1.904 122.414 120.500 0.017 0.000 2.640 561 R HA 0.175 4.531 4.340 0.027 0.000 0.270 561 R C -0.686 175.619 176.300 0.008 0.000 1.024 561 R CA -0.142 55.969 56.100 0.018 0.000 1.085 561 R CB 0.170 30.490 30.300 0.033 0.000 0.963 561 R HN 0.151 nan 8.270 nan 0.000 0.426 562 K N 3.172 123.574 120.400 0.003 0.000 2.319 562 K HA 0.147 4.483 4.320 0.027 0.000 0.265 562 K C -1.952 174.645 176.600 -0.005 0.000 1.000 562 K CA -1.276 55.010 56.287 -0.002 0.000 0.943 562 K CB 0.031 32.529 32.500 -0.002 0.000 0.950 562 K HN 0.530 nan 8.250 nan 0.000 0.485 563 P HA -0.018 nan 4.420 nan 0.000 0.267 563 P C -0.786 176.507 177.300 -0.012 0.000 1.200 563 P CA -0.214 62.880 63.100 -0.010 0.000 0.772 563 P CB 0.492 32.186 31.700 -0.009 0.000 0.855 564 V N 2.483 122.387 119.914 -0.017 0.000 2.863 564 V HA 0.189 4.325 4.120 0.027 0.000 0.307 564 V C 0.783 176.866 176.094 -0.017 0.000 1.061 564 V CA -0.819 61.469 62.300 -0.019 0.000 1.024 564 V CB 1.224 33.032 31.823 -0.026 0.000 1.049 564 V HN 0.596 nan 8.190 nan 0.000 0.471 565 N N 3.063 121.754 118.700 -0.016 0.000 2.452 565 N HA 0.070 4.827 4.740 0.027 0.000 0.266 565 N C -0.367 175.133 175.510 -0.016 0.000 1.209 565 N CA 0.040 53.081 53.050 -0.014 0.000 0.929 565 N CB 0.475 38.954 38.487 -0.013 0.000 1.063 565 N HN 0.505 nan 8.380 nan 0.000 0.472 566 K N 0.000 120.391 120.400 -0.015 0.000 2.780 566 K HA 0.000 4.337 4.320 0.027 0.000 0.191 566 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 566 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543