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 1dc6_1_A DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYAX GQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.682 174.700 -0.030 0.000 1.109 0 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 0 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 1 I N 1.920 122.467 120.570 -0.039 0.000 2.337 1 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 1 I C 0.362 176.446 176.117 -0.055 0.000 1.046 1 I CA -0.860 60.410 61.300 -0.050 0.000 1.324 1 I CB 0.843 38.807 38.000 -0.061 0.000 1.409 1 I HN 0.352 nan 8.210 nan 0.000 0.494 2 K N 6.600 126.968 120.400 -0.053 0.000 2.316 2 K HA 0.370 4.690 4.320 -0.001 0.000 0.289 2 K C -0.519 176.029 176.600 -0.088 0.000 1.070 2 K CA -0.331 55.925 56.287 -0.052 0.000 0.928 2 K CB 1.396 33.877 32.500 -0.032 0.000 1.039 2 K HN 0.290 nan 8.250 nan 0.000 0.480 3 V N 1.547 121.407 119.914 -0.090 0.000 2.547 3 V HA 0.553 4.673 4.120 -0.001 0.000 0.299 3 V C 0.604 176.608 176.094 -0.150 0.000 1.040 3 V CA -0.911 61.306 62.300 -0.139 0.000 0.913 3 V CB 1.975 33.735 31.823 -0.106 0.000 0.992 3 V HN 0.867 nan 8.190 nan 0.000 0.449 4 G N 3.986 112.582 108.800 -0.341 0.000 2.461 4 G HA2 0.748 4.707 3.960 -0.001 0.000 0.323 4 G HA3 0.748 4.707 3.960 -0.001 0.000 0.323 4 G C -1.010 173.646 174.900 -0.405 0.000 1.229 4 G CA -0.560 44.263 45.100 -0.461 0.000 0.941 4 G HN 0.594 nan 8.290 nan 0.000 0.477 5 I N 1.405 121.969 120.570 -0.010 0.000 2.412 5 I HA 0.305 4.474 4.170 -0.001 0.000 0.296 5 I C -0.583 175.723 176.117 0.315 0.000 0.987 5 I CA -0.986 60.388 61.300 0.123 0.000 1.180 5 I CB 2.304 40.466 38.000 0.270 0.000 1.340 5 I HN 0.320 nan 8.210 nan 0.000 0.455 6 N N 3.901 122.770 118.700 0.282 0.000 2.524 6 N HA 0.585 5.324 4.740 -0.001 0.000 0.261 6 N C -0.455 175.245 175.510 0.317 0.000 0.998 6 N CA -0.047 53.246 53.050 0.406 0.000 0.915 6 N CB 1.472 40.282 38.487 0.538 0.000 1.187 6 N HN 0.882 nan 8.380 nan 0.000 0.507 7 G N 2.841 111.815 108.800 0.291 0.000 2.788 7 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.301 7 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.301 7 G C -0.551 174.505 174.900 0.260 0.000 1.000 7 G CA -0.816 44.423 45.100 0.232 0.000 1.267 7 G HN 0.479 nan 8.290 nan 0.000 0.578 8 F N 2.839 122.820 119.950 0.051 0.000 2.727 8 F HA 0.442 4.968 4.527 -0.001 0.000 0.349 8 F C 1.346 177.142 175.800 -0.008 0.000 1.172 8 F CA 0.169 58.173 58.000 0.007 0.000 1.355 8 F CB -0.287 38.683 39.000 -0.049 0.000 1.546 8 F HN 0.547 nan 8.300 nan 0.000 0.596 9 G N 0.704 109.506 108.800 0.003 0.000 2.543 9 G HA2 0.138 4.098 3.960 -0.001 0.000 0.267 9 G HA3 0.138 4.098 3.960 -0.001 0.000 0.267 9 G C 1.116 175.956 174.900 -0.101 0.000 1.406 9 G CA -0.423 44.652 45.100 -0.042 0.000 1.048 9 G HN 0.099 nan 8.290 nan 0.000 0.548 10 R N -0.833 119.641 120.500 -0.043 0.000 2.096 10 R HA -0.087 4.253 4.340 -0.001 0.000 0.240 10 R C 2.432 178.729 176.300 -0.004 0.000 1.139 10 R CA 0.945 57.032 56.100 -0.021 0.000 0.952 10 R CB -0.871 29.443 30.300 0.022 0.000 0.854 10 R HN 0.442 nan 8.270 nan 0.000 0.436 11 I N -0.456 120.132 120.570 0.030 0.000 2.286 11 I HA -0.086 4.083 4.170 -0.001 0.000 0.245 11 I C 2.342 178.491 176.117 0.053 0.000 1.104 11 I CA 1.455 62.801 61.300 0.078 0.000 1.397 11 I CB -1.713 36.367 38.000 0.132 0.000 1.072 11 I HN 0.206 nan 8.210 nan 0.000 0.417 12 G N 0.426 109.240 108.800 0.024 0.000 2.422 12 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 12 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 12 G C 1.989 176.819 174.900 -0.117 0.000 1.146 12 G CA 0.518 45.641 45.100 0.039 0.000 0.769 12 G HN 0.269 nan 8.290 nan 0.000 0.547 13 R N -0.584 119.690 120.500 -0.375 0.000 2.062 13 R HA 0.099 4.438 4.340 -0.001 0.000 0.226 13 R C 2.491 178.722 176.300 -0.116 0.000 1.125 13 R CA 0.667 56.427 56.100 -0.567 0.000 0.966 13 R CB -0.184 29.734 30.300 -0.636 0.000 0.861 13 R HN 0.242 nan 8.270 nan 0.000 0.433 14 I N 0.266 120.807 120.570 -0.048 0.000 2.394 14 I HA -0.171 3.999 4.170 -0.001 0.000 0.251 14 I C 2.102 178.244 176.117 0.041 0.000 1.136 14 I CA 1.124 62.424 61.300 -0.000 0.000 1.425 14 I CB -0.847 37.140 38.000 -0.021 0.000 1.079 14 I HN -0.005 nan 8.210 nan 0.000 0.425 15 V N 0.399 120.353 119.914 0.067 0.000 2.515 15 V HA -0.262 3.858 4.120 -0.001 0.000 0.250 15 V C 2.328 178.484 176.094 0.103 0.000 1.058 15 V CA 1.451 63.797 62.300 0.076 0.000 1.064 15 V CB -0.671 31.207 31.823 0.091 0.000 0.675 15 V HN 0.290 nan 8.190 nan 0.000 0.461 16 F N 0.893 120.863 119.950 0.033 0.000 2.163 16 F HA -0.080 4.446 4.527 -0.001 0.000 0.297 16 F C 2.545 178.407 175.800 0.104 0.000 1.094 16 F CA 1.564 59.619 58.000 0.091 0.000 1.290 16 F CB -0.214 38.886 39.000 0.167 0.000 1.017 16 F HN -0.076 nan 8.300 nan 0.000 0.483 17 R N 0.133 120.820 120.500 0.311 0.000 2.080 17 R HA -0.157 4.183 4.340 -0.001 0.000 0.236 17 R C 2.412 178.759 176.300 0.079 0.000 1.137 17 R CA 1.475 57.740 56.100 0.276 0.000 0.943 17 R CB -0.991 29.444 30.300 0.225 0.000 0.846 17 R HN 0.383 nan 8.270 nan 0.000 0.431 18 A N 0.866 123.699 122.820 0.022 0.000 2.019 18 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 18 A C 2.210 179.764 177.584 -0.051 0.000 1.164 18 A CA 1.479 53.503 52.037 -0.022 0.000 0.644 18 A CB -0.417 18.568 19.000 -0.024 0.000 0.805 18 A HN 0.430 nan 8.150 nan 0.000 0.449 19 A N -0.955 121.814 122.820 -0.086 0.000 2.172 19 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 19 A C 1.950 179.439 177.584 -0.159 0.000 1.154 19 A CA 1.334 53.289 52.037 -0.136 0.000 0.701 19 A CB -0.280 18.600 19.000 -0.199 0.000 0.789 19 A HN 0.508 nan 8.150 nan 0.000 0.465 20 Q N 0.011 119.725 119.800 -0.143 0.000 2.245 20 Q HA -0.015 4.325 4.340 -0.001 0.000 0.201 20 Q C 0.736 176.696 176.000 -0.067 0.000 0.955 20 Q CA 1.041 56.782 55.803 -0.103 0.000 0.870 20 Q CB -0.225 28.496 28.738 -0.028 0.000 0.945 20 Q HN 0.643 nan 8.270 nan 0.000 0.461 21 K N 0.870 121.234 120.400 -0.059 0.000 2.708 21 K HA 0.184 4.504 4.320 -0.001 0.000 0.219 21 K C -0.213 176.360 176.600 -0.045 0.000 1.068 21 K CA -0.002 56.256 56.287 -0.048 0.000 1.212 21 K CB 0.432 32.906 32.500 -0.044 0.000 0.978 21 K HN -0.052 nan 8.250 nan 0.000 0.475 22 R N -0.515 119.954 120.500 -0.051 0.000 2.628 22 R HA 0.185 4.525 4.340 -0.001 0.000 0.288 22 R C 0.221 176.495 176.300 -0.043 0.000 0.980 22 R CA -0.355 55.718 56.100 -0.045 0.000 0.891 22 R CB 1.848 32.117 30.300 -0.051 0.000 1.188 22 R HN 0.069 nan 8.270 nan 0.000 0.450 23 S N 0.135 115.814 115.700 -0.034 0.000 2.503 23 S HA -0.084 4.386 4.470 -0.001 0.000 0.217 23 S C 0.930 175.512 174.600 -0.030 0.000 0.999 23 S CA 0.331 58.513 58.200 -0.030 0.000 0.914 23 S CB 0.045 63.231 63.200 -0.024 0.000 0.782 23 S HN 0.713 nan 8.310 nan 0.000 0.520 24 D N 1.169 121.550 120.400 -0.032 0.000 2.301 24 D HA 0.164 4.804 4.640 -0.001 0.000 0.206 24 D C 0.563 176.840 176.300 -0.039 0.000 0.979 24 D CA 0.124 54.105 54.000 -0.031 0.000 0.874 24 D CB -0.080 40.703 40.800 -0.027 0.000 0.968 24 D HN 0.363 nan 8.370 nan 0.000 0.510 25 I N -0.002 120.539 120.570 -0.048 0.000 2.750 25 I HA 0.350 4.520 4.170 -0.001 0.000 0.308 25 I C -0.341 175.736 176.117 -0.066 0.000 1.016 25 I CA -0.928 60.337 61.300 -0.058 0.000 1.098 25 I CB 2.304 40.264 38.000 -0.065 0.000 1.279 25 I HN -0.114 nan 8.210 nan 0.000 0.454 26 E N 5.172 125.331 120.200 -0.068 0.000 2.311 26 E HA 0.282 4.631 4.350 -0.001 0.000 0.281 26 E C -1.741 174.823 176.600 -0.059 0.000 0.905 26 E CA -0.663 55.696 56.400 -0.070 0.000 0.778 26 E CB 1.616 31.291 29.700 -0.043 0.000 1.240 26 E HN 0.338 nan 8.360 nan 0.000 0.410 27 I N 5.778 126.304 120.570 -0.073 0.000 2.396 27 I HA 0.054 4.224 4.170 -0.001 0.000 0.289 27 I C 1.381 177.543 176.117 0.075 0.000 1.056 27 I CA -0.101 61.206 61.300 0.012 0.000 1.365 27 I CB 0.636 38.670 38.000 0.057 0.000 1.407 27 I HN 0.570 nan 8.210 nan 0.000 0.509 28 V N 3.066 123.024 119.914 0.073 0.000 3.523 28 V HA 0.639 4.759 4.120 -0.001 0.000 0.255 28 V C 0.660 176.819 176.094 0.108 0.000 1.226 28 V CA 0.401 62.748 62.300 0.077 0.000 1.092 28 V CB 0.354 32.208 31.823 0.052 0.000 0.817 28 V HN 0.743 nan 8.190 nan 0.000 0.458 29 A N -0.078 122.841 122.820 0.165 0.000 2.594 29 A HA 0.881 5.200 4.320 -0.001 0.000 0.295 29 A C -1.299 176.444 177.584 0.263 0.000 1.071 29 A CA -0.582 51.585 52.037 0.216 0.000 0.685 29 A CB 1.831 21.043 19.000 0.353 0.000 1.285 29 A HN 0.300 nan 8.150 nan 0.000 0.405 30 I N 0.943 121.607 120.570 0.156 0.000 2.619 30 I HA 0.409 4.579 4.170 -0.001 0.000 0.292 30 I C -0.648 175.503 176.117 0.057 0.000 1.100 30 I CA -0.544 60.809 61.300 0.088 0.000 1.043 30 I CB 2.676 40.511 38.000 -0.275 0.000 1.239 30 I HN 0.767 nan 8.210 nan 0.000 0.420 31 N N 3.339 122.130 118.700 0.151 0.000 2.238 31 N HA 0.563 5.303 4.740 -0.001 0.000 0.302 31 N C -1.444 174.141 175.510 0.125 0.000 1.072 31 N CA -0.285 52.820 53.050 0.092 0.000 0.792 31 N CB 2.087 40.627 38.487 0.088 0.000 1.425 31 N HN 0.694 nan 8.380 nan 0.000 0.478 32 D N 1.508 121.956 120.400 0.080 0.000 3.734 32 D HA 0.303 4.942 4.640 -0.001 0.000 0.350 32 D C -1.501 174.844 176.300 0.075 0.000 1.511 32 D CA -0.205 53.857 54.000 0.102 0.000 0.956 32 D CB 0.366 41.225 40.800 0.098 0.000 1.470 32 D HN 0.407 nan 8.370 nan 0.000 0.598 33 L N 1.800 123.068 121.223 0.074 0.000 2.783 33 L HA 0.476 4.816 4.340 -0.001 0.000 0.265 33 L C -0.711 176.209 176.870 0.085 0.000 1.398 33 L CA -0.166 54.716 54.840 0.071 0.000 0.802 33 L CB 0.329 42.435 42.059 0.077 0.000 1.126 33 L HN 0.187 nan 8.230 nan 0.000 0.529 37 A N 1.030 123.858 122.820 0.013 0.000 2.131 37 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 37 A C 1.484 179.086 177.584 0.030 0.000 1.158 37 A CA 2.171 54.202 52.037 -0.009 0.000 0.665 37 A CB -0.317 18.663 19.000 -0.032 0.000 0.795 37 A HN 0.604 nan 8.150 nan 0.000 0.460 38 D N -2.231 118.211 120.400 0.070 0.000 2.240 38 D HA -0.149 4.490 4.640 -0.001 0.000 0.206 38 D C 1.706 178.139 176.300 0.221 0.000 0.963 38 D CA 0.885 54.948 54.000 0.106 0.000 0.863 38 D CB -0.568 40.271 40.800 0.065 0.000 0.973 38 D HN 0.406 nan 8.370 nan 0.000 0.501 39 Y N 1.232 121.574 120.300 0.070 0.000 2.243 39 Y HA 0.167 4.717 4.550 -0.001 0.000 0.293 39 Y C 2.479 178.488 175.900 0.181 0.000 1.124 39 Y CA 0.699 58.880 58.100 0.135 0.000 1.159 39 Y CB -0.479 38.037 38.460 0.095 0.000 1.008 39 Y HN -0.164 nan 8.280 nan 0.000 0.527 40 M N -0.591 119.080 119.600 0.119 0.000 2.108 40 M HA -0.241 4.239 4.480 -0.001 0.000 0.261 40 M C 2.333 178.660 176.300 0.045 0.000 1.066 40 M CA 1.878 57.173 55.300 -0.008 0.000 1.107 40 M CB -0.446 32.055 32.600 -0.165 0.000 1.356 40 M HN 0.352 nan 8.290 nan 0.000 0.406 41 A N -0.821 122.034 122.820 0.059 0.000 1.930 41 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 41 A C 1.925 179.591 177.584 0.137 0.000 1.175 41 A CA 1.359 53.423 52.037 0.046 0.000 0.627 41 A CB -1.024 18.009 19.000 0.055 0.000 0.815 41 A HN 0.630 nan 8.150 nan 0.000 0.443 42 Y N 0.096 120.481 120.300 0.141 0.000 2.293 42 Y HA -0.114 4.436 4.550 -0.001 0.000 0.291 42 Y C 2.155 178.182 175.900 0.213 0.000 1.137 42 Y CA 1.807 60.048 58.100 0.234 0.000 1.202 42 Y CB -0.293 38.346 38.460 0.299 0.000 0.990 42 Y HN 0.257 nan 8.280 nan 0.000 0.537 43 M N -0.896 118.705 119.600 0.001 0.000 2.175 43 M HA -0.113 4.367 4.480 -0.001 0.000 0.264 43 M C 2.070 178.289 176.300 -0.136 0.000 1.063 43 M CA 1.455 56.669 55.300 -0.144 0.000 1.119 43 M CB -0.326 32.212 32.600 -0.104 0.000 1.377 43 M HN 0.447 nan 8.290 nan 0.000 0.415 44 L N 0.544 121.727 121.223 -0.067 0.000 2.131 44 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 44 L C 2.259 179.035 176.870 -0.156 0.000 1.087 44 L CA 1.743 56.491 54.840 -0.154 0.000 0.767 44 L CB -0.377 41.543 42.059 -0.232 0.000 0.917 44 L HN 0.077 nan 8.230 nan 0.000 0.441 45 K N -0.849 119.460 120.400 -0.152 0.000 2.002 45 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 45 K C -0.189 176.194 176.600 -0.361 0.000 1.048 45 K CA 1.322 57.478 56.287 -0.218 0.000 0.930 45 K CB -0.311 32.033 32.500 -0.262 0.000 0.714 45 K HN 0.208 nan 8.250 nan 0.000 0.438 46 Y N 0.390 120.614 120.300 -0.127 0.000 2.352 46 Y HA 0.258 4.808 4.550 -0.001 0.000 0.339 46 Y C -0.320 175.504 175.900 -0.126 0.000 0.992 46 Y CA -0.962 57.066 58.100 -0.120 0.000 1.100 46 Y CB 1.524 39.871 38.460 -0.189 0.000 1.192 46 Y HN -0.067 nan 8.280 nan 0.000 0.458 47 D N 1.032 121.485 120.400 0.088 0.000 2.696 47 D HA 0.193 4.832 4.640 -0.001 0.000 0.251 47 D C -0.050 176.268 176.300 0.030 0.000 1.188 47 D CA -0.125 53.901 54.000 0.043 0.000 0.876 47 D CB 1.964 42.807 40.800 0.073 0.000 1.334 47 D HN 0.590 nan 8.370 nan 0.000 0.540 48 S N 1.423 117.123 115.700 0.001 0.000 2.474 48 S HA -0.074 4.396 4.470 -0.001 0.000 0.235 48 S C 1.607 176.165 174.600 -0.070 0.000 0.997 48 S CA 0.883 59.074 58.200 -0.014 0.000 0.949 48 S CB 0.326 63.518 63.200 -0.012 0.000 0.766 48 S HN 0.512 nan 8.310 nan 0.000 0.517 49 T N 0.280 114.747 114.554 -0.146 0.000 3.046 49 T HA 0.088 4.437 4.350 -0.001 0.000 0.242 49 T C 0.837 175.267 174.700 -0.450 0.000 1.018 49 T CA 0.450 62.347 62.100 -0.338 0.000 1.131 49 T CB -0.035 68.530 68.868 -0.505 0.000 0.904 49 T HN 0.429 nan 8.240 nan 0.000 0.459 50 H N 0.660 119.738 119.070 0.014 0.000 2.486 50 H HA 0.479 5.034 4.556 -0.001 0.000 0.284 50 H C 1.354 176.694 175.328 0.019 0.000 1.103 50 H CA 0.229 56.286 56.048 0.015 0.000 1.089 50 H CB -0.142 29.633 29.762 0.022 0.000 1.603 50 H HN 0.492 nan 8.280 nan 0.000 0.557 51 G N 1.819 110.663 108.800 0.073 0.000 2.806 51 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.236 51 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.236 51 G C -0.195 174.749 174.900 0.072 0.000 1.387 51 G CA -0.731 44.410 45.100 0.068 0.000 0.884 51 G HN 0.427 nan 8.290 nan 0.000 0.560 52 R N -0.838 119.688 120.500 0.044 0.000 2.570 52 R HA 0.271 4.610 4.340 -0.001 0.000 0.277 52 R C 0.772 177.086 176.300 0.024 0.000 1.039 52 R CA -0.141 55.949 56.100 -0.017 0.000 1.065 52 R CB 0.199 30.462 30.300 -0.060 0.000 0.964 52 R HN 0.514 nan 8.270 nan 0.000 0.428 53 F N 2.740 122.623 119.950 -0.113 0.000 2.629 53 F HA -0.150 4.377 4.527 -0.001 0.000 0.377 53 F C 0.884 176.666 175.800 -0.030 0.000 1.101 53 F CA 0.266 58.239 58.000 -0.045 0.000 1.301 53 F CB 0.343 39.320 39.000 -0.039 0.000 1.062 53 F HN 0.469 nan 8.300 nan 0.000 0.583 54 D N 4.661 124.582 120.400 -0.799 0.000 2.713 54 D HA 0.382 5.021 4.640 -0.001 0.000 0.229 54 D C 0.181 175.990 176.300 -0.819 0.000 1.136 54 D CA 0.655 54.283 54.000 -0.620 0.000 1.010 54 D CB -0.487 40.077 40.800 -0.393 0.000 1.084 54 D HN 0.824 nan 8.370 nan 0.000 0.495 55 G N 0.013 108.426 108.800 -0.644 0.000 2.323 55 G HA2 0.153 4.113 3.960 -0.001 0.000 0.291 55 G HA3 0.153 4.113 3.960 -0.001 0.000 0.291 55 G C -0.700 174.309 174.900 0.181 0.000 1.278 55 G CA -0.404 44.546 45.100 -0.249 0.000 0.860 55 G HN 0.170 nan 8.290 nan 0.000 0.504 56 T N -2.200 112.528 114.554 0.290 0.000 2.859 56 T HA 0.748 5.097 4.350 -0.001 0.000 0.281 56 T C -0.508 174.359 174.700 0.279 0.000 1.005 56 T CA -0.252 62.001 62.100 0.255 0.000 1.025 56 T CB 1.631 70.585 68.868 0.143 0.000 0.977 56 T HN 2.082 nan 8.240 nan 0.000 0.458 57 V N 1.112 121.123 119.914 0.162 0.000 2.612 57 V HA 0.781 4.901 4.120 -0.001 0.000 0.301 57 V C -1.875 174.252 176.094 0.054 0.000 1.059 57 V CA -0.551 61.784 62.300 0.059 0.000 0.886 57 V CB 1.822 33.594 31.823 -0.085 0.000 1.007 57 V HN 0.997 nan 8.190 nan 0.000 0.426 58 E N 3.693 123.921 120.200 0.048 0.000 2.312 58 E HA 0.715 5.065 4.350 -0.001 0.000 0.267 58 E C -1.062 175.559 176.600 0.036 0.000 0.894 58 E CA -0.472 55.957 56.400 0.048 0.000 0.773 58 E CB 2.395 32.127 29.700 0.053 0.000 1.241 58 E HN 0.666 nan 8.360 nan 0.000 0.432 59 V N 2.214 122.148 119.914 0.034 0.000 2.481 59 V HA 0.562 4.682 4.120 -0.001 0.000 0.286 59 V C -0.230 175.875 176.094 0.018 0.000 1.042 59 V CA -0.571 61.742 62.300 0.022 0.000 0.928 59 V CB 1.387 33.221 31.823 0.018 0.000 0.986 59 V HN 0.566 nan 8.190 nan 0.000 0.462 60 K N 3.399 123.805 120.400 0.011 0.000 2.616 60 K HA 0.301 4.620 4.320 -0.001 0.000 0.255 60 K C -0.512 176.071 176.600 -0.029 0.000 0.995 60 K CA -0.433 55.858 56.287 0.007 0.000 0.860 60 K CB 1.189 33.710 32.500 0.036 0.000 1.264 60 K HN 0.563 nan 8.250 nan 0.000 0.451 61 D N 3.236 123.597 120.400 -0.066 0.000 2.945 61 D HA -0.173 4.467 4.640 -0.001 0.000 0.225 61 D C 0.661 176.760 176.300 -0.336 0.000 1.158 61 D CA 2.531 56.452 54.000 -0.132 0.000 0.805 61 D CB -1.050 39.712 40.800 -0.063 0.000 1.098 61 D HN 1.195 nan 8.370 nan 0.000 0.426 62 G N -1.255 107.380 108.800 -0.276 0.000 2.176 62 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.253 62 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.253 62 G C 0.222 174.881 174.900 -0.403 0.000 0.979 62 G CA 0.538 45.431 45.100 -0.345 0.000 0.641 62 G HN 0.653 nan 8.290 nan 0.000 0.530 63 H N -0.744 118.315 119.070 -0.019 0.000 2.737 63 H HA 0.694 5.250 4.556 -0.001 0.000 0.358 63 H C 0.417 175.726 175.328 -0.032 0.000 1.187 63 H CA -0.776 55.254 56.048 -0.030 0.000 1.221 63 H CB 1.167 30.919 29.762 -0.016 0.000 1.799 63 H HN 0.116 nan 8.280 nan 0.000 0.568 64 L N 1.576 122.856 121.223 0.094 0.000 2.399 64 L HA 0.317 4.656 4.340 -0.001 0.000 0.265 64 L C -0.093 176.807 176.870 0.051 0.000 1.089 64 L CA -0.653 54.198 54.840 0.019 0.000 0.802 64 L CB 0.960 42.974 42.059 -0.075 0.000 1.180 64 L HN 0.371 nan 8.230 nan 0.000 0.454 65 I N 3.138 123.735 120.570 0.045 0.000 2.542 65 I HA 0.230 4.399 4.170 -0.001 0.000 0.278 65 I C -0.528 175.635 176.117 0.077 0.000 1.069 65 I CA -0.252 61.087 61.300 0.066 0.000 1.100 65 I CB 1.686 39.725 38.000 0.064 0.000 1.204 65 I HN 0.139 nan 8.210 nan 0.000 0.470 66 V N 6.698 126.678 119.914 0.110 0.000 2.370 66 V HA 0.374 4.493 4.120 -0.001 0.000 0.283 66 V C 0.614 176.833 176.094 0.208 0.000 1.023 66 V CA -0.502 61.898 62.300 0.167 0.000 0.857 66 V CB 1.214 33.179 31.823 0.237 0.000 0.985 66 V HN 0.776 nan 8.190 nan 0.000 0.443 67 N N 4.119 122.957 118.700 0.231 0.000 2.725 67 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 67 N C 1.175 176.754 175.510 0.115 0.000 1.103 67 N CA 1.476 54.633 53.050 0.178 0.000 0.707 67 N CB -1.172 37.428 38.487 0.188 0.000 1.043 67 N HN 1.496 nan 8.380 nan 0.000 0.553 68 G N -1.543 107.319 108.800 0.103 0.000 2.184 68 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.264 68 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.264 68 G C -0.051 174.891 174.900 0.070 0.000 0.975 68 G CA 0.982 46.127 45.100 0.076 0.000 0.642 68 G HN 0.536 nan 8.290 nan 0.000 0.536 69 K N 0.457 120.907 120.400 0.084 0.000 2.206 69 K HA 0.515 4.834 4.320 -0.001 0.000 0.264 69 K C 0.204 176.850 176.600 0.078 0.000 0.967 69 K CA -0.808 55.523 56.287 0.074 0.000 0.844 69 K CB 1.832 34.376 32.500 0.074 0.000 1.099 69 K HN 0.090 nan 8.250 nan 0.000 0.441 70 K N 4.148 124.582 120.400 0.057 0.000 2.379 70 K HA 0.113 4.432 4.320 -0.001 0.000 0.284 70 K C -0.666 175.956 176.600 0.037 0.000 1.044 70 K CA -0.211 56.105 56.287 0.049 0.000 0.974 70 K CB 0.444 32.964 32.500 0.032 0.000 0.962 70 K HN 0.480 nan 8.250 nan 0.000 0.474 71 I N 5.391 125.986 120.570 0.041 0.000 2.355 71 I HA 0.240 4.409 4.170 -0.001 0.000 0.288 71 I C 0.596 176.693 176.117 -0.033 0.000 0.999 71 I CA -0.733 60.586 61.300 0.030 0.000 1.163 71 I CB 1.088 39.123 38.000 0.057 0.000 1.316 71 I HN 0.629 nan 8.210 nan 0.000 0.454 72 R N 5.381 125.821 120.500 -0.100 0.000 2.489 72 R HA 0.394 4.734 4.340 -0.001 0.000 0.287 72 R C -1.228 175.049 176.300 -0.038 0.000 1.053 72 R CA -0.037 55.931 56.100 -0.220 0.000 1.036 72 R CB 0.697 30.870 30.300 -0.212 0.000 0.966 72 R HN 0.415 nan 8.270 nan 0.000 0.432 73 V N 4.072 124.050 119.914 0.107 0.000 2.628 73 V HA 0.469 4.588 4.120 -0.001 0.000 0.306 73 V C -0.056 176.070 176.094 0.053 0.000 1.045 73 V CA -0.531 61.803 62.300 0.057 0.000 0.905 73 V CB 1.998 33.850 31.823 0.049 0.000 0.997 73 V HN 1.063 nan 8.190 nan 0.000 0.436 74 T N 0.480 115.023 114.554 -0.018 0.000 2.864 74 T HA 0.792 5.141 4.350 -0.001 0.000 0.299 74 T C -0.371 174.311 174.700 -0.029 0.000 1.166 74 T CA -0.216 61.862 62.100 -0.036 0.000 1.007 74 T CB 2.220 71.022 68.868 -0.109 0.000 1.219 74 T HN 1.027 nan 8.240 nan 0.000 0.506 75 A N 0.902 123.710 122.820 -0.020 0.000 2.806 75 A HA 0.483 4.803 4.320 -0.001 0.000 0.266 75 A C 0.031 177.619 177.584 0.006 0.000 0.926 75 A CA -0.615 51.425 52.037 0.005 0.000 1.068 75 A CB 0.074 19.084 19.000 0.016 0.000 1.189 75 A HN 0.686 nan 8.150 nan 0.000 0.481 76 E N 0.433 120.625 120.200 -0.014 0.000 2.259 76 E HA 0.199 4.548 4.350 -0.001 0.000 0.281 76 E C 0.382 177.000 176.600 0.031 0.000 1.037 76 E CA -0.390 56.001 56.400 -0.014 0.000 0.854 76 E CB 1.427 31.087 29.700 -0.067 0.000 1.051 76 E HN 0.425 nan 8.360 nan 0.000 0.409 77 R N 1.087 121.614 120.500 0.045 0.000 2.148 77 R HA -0.075 4.264 4.340 -0.001 0.000 0.223 77 R C 0.243 176.608 176.300 0.108 0.000 1.088 77 R CA 0.659 56.815 56.100 0.093 0.000 0.985 77 R CB 0.267 30.614 30.300 0.079 0.000 0.880 77 R HN 0.407 nan 8.270 nan 0.000 0.451 78 D N -0.285 120.129 120.400 0.025 0.000 2.280 78 D HA 0.123 4.763 4.640 -0.001 0.000 0.236 78 D C -1.923 174.306 176.300 -0.119 0.000 1.082 78 D CA -2.620 51.351 54.000 -0.049 0.000 0.834 78 D CB 1.825 42.593 40.800 -0.053 0.000 1.100 78 D HN -0.185 nan 8.370 nan 0.000 0.486 79 P HA -0.084 nan 4.420 nan 0.000 0.218 79 P C 0.943 178.130 177.300 -0.189 0.000 1.148 79 P CA 1.044 63.985 63.100 -0.266 0.000 0.822 79 P CB 0.158 31.430 31.700 -0.714 0.000 0.784 80 A N -0.373 122.333 122.820 -0.190 0.000 2.125 80 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 80 A C 1.811 179.338 177.584 -0.095 0.000 1.156 80 A CA 1.421 53.390 52.037 -0.114 0.000 0.671 80 A CB -1.092 17.847 19.000 -0.102 0.000 0.794 80 A HN 0.155 nan 8.150 nan 0.000 0.459 81 N N -0.253 118.376 118.700 -0.117 0.000 2.322 81 N HA 0.155 4.894 4.740 -0.001 0.000 0.194 81 N C 0.941 176.341 175.510 -0.184 0.000 1.126 81 N CA 0.186 53.165 53.050 -0.117 0.000 0.845 81 N CB 0.162 38.594 38.487 -0.092 0.000 0.976 81 N HN 0.498 nan 8.380 nan 0.000 0.475 82 L N 0.944 121.994 121.223 -0.289 0.000 2.552 82 L HA 0.054 4.394 4.340 -0.001 0.000 0.227 82 L C 0.371 176.932 176.870 -0.516 0.000 1.146 82 L CA 0.150 54.648 54.840 -0.570 0.000 0.858 82 L CB -0.385 41.005 42.059 -1.115 0.000 0.969 82 L HN 0.079 nan 8.230 nan 0.000 0.451 83 K N -0.438 119.816 120.400 -0.244 0.000 3.679 83 K HA -0.251 4.068 4.320 -0.001 0.000 0.274 83 K C 0.236 176.819 176.600 -0.028 0.000 0.839 83 K CA 0.859 57.089 56.287 -0.094 0.000 0.663 83 K CB -2.218 30.239 32.500 -0.072 0.000 1.638 83 K HN 0.462 nan 8.250 nan 0.000 0.443 84 W N 1.653 122.966 121.300 0.023 0.000 2.350 84 W HA -0.185 4.475 4.660 -0.001 0.000 0.289 84 W C 2.019 178.539 176.519 0.001 0.000 1.215 84 W CA 1.080 58.432 57.345 0.012 0.000 1.236 84 W CB -0.207 29.262 29.460 0.016 0.000 1.130 84 W HN 0.518 nan 8.180 nan 0.000 0.541 85 D N 0.419 120.959 120.400 0.232 0.000 2.310 85 D HA -0.185 4.455 4.640 -0.001 0.000 0.212 85 D C 1.263 177.615 176.300 0.085 0.000 0.965 85 D CA 1.120 55.199 54.000 0.131 0.000 0.879 85 D CB -0.782 40.075 40.800 0.095 0.000 0.921 85 D HN 0.321 nan 8.370 nan 0.000 0.510 86 E N -0.345 119.900 120.200 0.074 0.000 2.347 86 E HA -0.005 4.345 4.350 -0.001 0.000 0.196 86 E C 1.249 177.873 176.600 0.040 0.000 1.008 86 E CA 0.129 56.553 56.400 0.039 0.000 0.852 86 E CB 0.547 30.256 29.700 0.014 0.000 0.783 86 E HN 0.102 nan 8.360 nan 0.000 0.505 87 V N -0.342 119.616 119.914 0.073 0.000 3.276 87 V HA 0.213 4.332 4.120 -0.001 0.000 0.319 87 V C 0.643 176.778 176.094 0.068 0.000 1.427 87 V CA 0.757 63.097 62.300 0.066 0.000 1.102 87 V CB 0.486 32.364 31.823 0.091 0.000 1.020 87 V HN 0.379 nan 8.190 nan 0.000 0.456 88 G N 1.097 109.937 108.800 0.067 0.000 2.221 88 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.265 88 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.265 88 G C 0.140 175.059 174.900 0.032 0.000 1.041 88 G CA 0.387 45.513 45.100 0.044 0.000 0.807 88 G HN 0.607 nan 8.290 nan 0.000 0.502 89 V N 0.209 120.155 119.914 0.053 0.000 2.655 89 V HA 0.199 4.318 4.120 -0.001 0.000 0.300 89 V C 1.242 177.293 176.094 -0.071 0.000 1.044 89 V CA 0.458 62.737 62.300 -0.035 0.000 1.095 89 V CB 1.250 33.004 31.823 -0.114 0.000 0.952 89 V HN 0.326 nan 8.190 nan 0.000 0.485 90 D N 2.339 122.676 120.400 -0.105 0.000 2.468 90 D HA 0.132 4.771 4.640 -0.001 0.000 0.243 90 D C 0.219 176.434 176.300 -0.141 0.000 0.994 90 D CA 1.017 54.960 54.000 -0.096 0.000 0.932 90 D CB 0.587 41.338 40.800 -0.081 0.000 1.078 90 D HN 0.386 nan 8.370 nan 0.000 0.473 91 V N 1.350 121.151 119.914 -0.188 0.000 2.735 91 V HA 0.396 4.516 4.120 -0.001 0.000 0.310 91 V C -0.067 175.822 176.094 -0.342 0.000 1.061 91 V CA -0.852 61.315 62.300 -0.222 0.000 0.913 91 V CB 2.769 34.485 31.823 -0.179 0.000 1.005 91 V HN -0.213 nan 8.190 nan 0.000 0.428 92 V N 2.734 122.404 119.914 -0.406 0.000 2.483 92 V HA 0.742 4.862 4.120 -0.001 0.000 0.295 92 V C 0.393 176.281 176.094 -0.343 0.000 1.035 92 V CA -0.463 61.479 62.300 -0.595 0.000 0.896 92 V CB 1.845 33.106 31.823 -0.936 0.000 0.986 92 V HN 1.031 nan 8.190 nan 0.000 0.447 93 A N 3.496 126.156 122.820 -0.267 0.000 2.280 93 A HA 0.558 4.877 4.320 -0.001 0.000 0.320 93 A C -0.006 177.575 177.584 -0.005 0.000 1.366 93 A CA -0.395 51.589 52.037 -0.088 0.000 0.938 93 A CB 0.221 19.204 19.000 -0.029 0.000 1.157 93 A HN 0.672 nan 8.150 nan 0.000 0.536 94 E N 2.368 122.610 120.200 0.069 0.000 1.932 94 E HA 0.409 4.758 4.350 -0.001 0.000 0.275 94 E C 0.582 177.296 176.600 0.191 0.000 1.159 94 E CA 0.144 56.669 56.400 0.208 0.000 0.905 94 E CB 0.877 30.750 29.700 0.290 0.000 1.059 94 E HN 0.633 nan 8.360 nan 0.000 0.400 95 A N 2.903 125.835 122.820 0.187 0.000 2.503 95 A HA 0.020 4.340 4.320 -0.001 0.000 0.263 95 A C 1.653 179.306 177.584 0.115 0.000 1.258 95 A CA 0.453 52.581 52.037 0.151 0.000 0.936 95 A CB -0.045 19.044 19.000 0.148 0.000 1.070 95 A HN 0.516 nan 8.150 nan 0.000 0.522 96 T N -4.061 110.561 114.554 0.113 0.000 2.942 96 T HA 0.284 4.634 4.350 -0.001 0.000 0.265 96 T C 1.647 176.304 174.700 -0.071 0.000 1.062 96 T CA 1.479 63.589 62.100 0.016 0.000 1.139 96 T CB -0.285 68.556 68.868 -0.046 0.000 0.883 96 T HN 1.628 nan 8.240 nan 0.000 0.468 97 G N 0.940 109.700 108.800 -0.067 0.000 2.157 97 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.248 97 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.248 97 G C 0.601 175.400 174.900 -0.169 0.000 0.979 97 G CA 0.377 45.432 45.100 -0.075 0.000 0.650 97 G HN 0.582 nan 8.290 nan 0.000 0.529 98 L N -1.159 119.818 121.223 -0.409 0.000 2.731 98 L HA 0.463 4.803 4.340 -0.001 0.000 0.240 98 L C 0.274 176.811 176.870 -0.555 0.000 1.120 98 L CA 0.018 54.491 54.840 -0.613 0.000 0.913 98 L CB 0.270 41.717 42.059 -1.021 0.000 1.213 98 L HN 0.123 nan 8.230 nan 0.000 0.515 99 F N 0.700 120.697 119.950 0.078 0.000 2.523 99 F HA 0.357 4.884 4.527 -0.001 0.000 0.322 99 F C 0.407 176.255 175.800 0.081 0.000 1.361 99 F CA -0.677 57.365 58.000 0.071 0.000 1.151 99 F CB 0.078 39.121 39.000 0.072 0.000 1.391 99 F HN -0.154 nan 8.300 nan 0.000 0.566 100 L N 1.082 122.417 121.223 0.186 0.000 2.848 100 L HA 0.243 4.583 4.340 -0.001 0.000 0.240 100 L C 0.532 177.471 176.870 0.116 0.000 1.232 100 L CA -0.033 54.889 54.840 0.136 0.000 1.031 100 L CB -0.336 41.774 42.059 0.086 0.000 1.338 100 L HN 0.427 nan 8.230 nan 0.000 0.509 101 T N -6.333 108.298 114.554 0.129 0.000 2.916 101 T HA 0.160 4.509 4.350 -0.001 0.000 0.292 101 T C 0.655 175.410 174.700 0.092 0.000 1.064 101 T CA -0.699 61.458 62.100 0.094 0.000 1.011 101 T CB 2.487 71.404 68.868 0.083 0.000 1.152 101 T HN 0.057 nan 8.240 nan 0.000 0.510 102 D N 0.373 120.815 120.400 0.069 0.000 2.117 102 D HA -0.165 4.475 4.640 -0.001 0.000 0.198 102 D C 1.470 177.797 176.300 0.045 0.000 0.982 102 D CA 1.759 55.796 54.000 0.061 0.000 0.828 102 D CB 0.166 40.996 40.800 0.050 0.000 0.967 102 D HN 0.826 nan 8.370 nan 0.000 0.464 103 E N 0.279 120.501 120.200 0.037 0.000 2.106 103 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 103 E C 2.203 178.800 176.600 -0.005 0.000 0.984 103 E CA 1.779 58.189 56.400 0.017 0.000 0.806 103 E CB -0.671 29.040 29.700 0.019 0.000 0.750 103 E HN 0.358 nan 8.360 nan 0.000 0.458 104 T N -0.438 114.130 114.554 0.023 0.000 2.735 104 T HA 0.069 4.418 4.350 -0.001 0.000 0.256 104 T C 2.226 176.862 174.700 -0.106 0.000 1.042 104 T CA 0.802 62.892 62.100 -0.017 0.000 1.147 104 T CB -0.604 68.378 68.868 0.189 0.000 0.865 104 T HN 0.230 nan 8.240 nan 0.000 0.421 105 A N 1.479 124.325 122.820 0.044 0.000 2.125 105 A HA 0.039 4.358 4.320 -0.001 0.000 0.219 105 A C 2.420 180.033 177.584 0.048 0.000 1.156 105 A CA 1.476 53.564 52.037 0.085 0.000 0.671 105 A CB -0.831 18.281 19.000 0.187 0.000 0.794 105 A HN 0.565 nan 8.150 nan 0.000 0.459 106 R N 0.056 120.563 120.500 0.012 0.000 2.235 106 R HA -0.016 4.324 4.340 -0.001 0.000 0.213 106 R C 1.644 177.943 176.300 -0.002 0.000 1.059 106 R CA 1.042 57.158 56.100 0.027 0.000 0.997 106 R CB -0.180 30.132 30.300 0.021 0.000 0.884 106 R HN 0.473 nan 8.270 nan 0.000 0.462 107 K N -0.554 119.781 120.400 -0.107 0.000 2.281 107 K HA -0.171 4.148 4.320 -0.001 0.000 0.203 107 K C 1.515 178.093 176.600 -0.037 0.000 1.046 107 K CA 1.038 57.242 56.287 -0.138 0.000 0.938 107 K CB -0.128 32.191 32.500 -0.300 0.000 0.737 107 K HN 0.374 nan 8.250 nan 0.000 0.458 108 H N 0.487 119.608 119.070 0.085 0.000 2.423 108 H HA 0.009 4.565 4.556 -0.001 0.000 0.297 108 H C 2.037 177.473 175.328 0.182 0.000 1.075 108 H CA 0.983 57.165 56.048 0.222 0.000 1.342 108 H CB 0.036 29.891 29.762 0.156 0.000 1.395 108 H HN 0.179 nan 8.280 nan 0.000 0.530 109 I N -0.147 120.548 120.570 0.209 0.000 2.480 109 I HA -0.154 4.016 4.170 -0.001 0.000 0.251 109 I C 2.475 178.658 176.117 0.110 0.000 1.124 109 I CA 1.298 62.676 61.300 0.130 0.000 1.444 109 I CB -0.201 37.846 38.000 0.079 0.000 1.098 109 I HN 0.164 nan 8.210 nan 0.000 0.428 110 T N 0.167 114.772 114.554 0.085 0.000 3.072 110 T HA 0.061 4.410 4.350 -0.001 0.000 0.266 110 T C 1.561 176.302 174.700 0.069 0.000 1.127 110 T CA 1.040 63.173 62.100 0.055 0.000 1.107 110 T CB -0.045 68.836 68.868 0.022 0.000 0.910 110 T HN 0.343 nan 8.240 nan 0.000 0.513 111 A N -0.489 122.408 122.820 0.128 0.000 2.275 111 A HA 0.625 4.945 4.320 -0.001 0.000 0.212 111 A C 1.866 179.561 177.584 0.184 0.000 1.201 111 A CA 0.650 52.769 52.037 0.136 0.000 0.843 111 A CB -0.523 18.586 19.000 0.183 0.000 0.873 111 A HN 1.134 nan 8.150 nan 0.000 0.492 112 G N -2.292 106.618 108.800 0.183 0.000 2.229 112 G HA2 0.197 4.156 3.960 -0.001 0.000 0.189 112 G HA3 0.197 4.156 3.960 -0.001 0.000 0.189 112 G C 0.497 175.489 174.900 0.153 0.000 1.000 112 G CA 0.111 45.305 45.100 0.157 0.000 0.663 112 G HN 1.327 nan 8.290 nan 0.000 0.493 113 A N 0.055 122.978 122.820 0.172 0.000 2.280 113 A HA 0.784 5.104 4.320 -0.001 0.000 0.268 113 A C 1.312 178.905 177.584 0.015 0.000 1.111 113 A CA 0.806 52.863 52.037 0.034 0.000 0.814 113 A CB 0.496 19.425 19.000 -0.119 0.000 1.093 113 A HN 0.158 nan 8.150 nan 0.000 0.498 114 K N -0.364 120.017 120.400 -0.031 0.000 2.225 114 K HA 0.149 4.469 4.320 -0.001 0.000 0.204 114 K C 0.040 176.627 176.600 -0.021 0.000 1.047 114 K CA 0.808 57.084 56.287 -0.018 0.000 0.970 114 K CB 0.091 32.574 32.500 -0.029 0.000 0.939 114 K HN 0.632 nan 8.250 nan 0.000 0.472 115 K N 0.816 121.183 120.400 -0.056 0.000 2.409 115 K HA 0.549 4.869 4.320 -0.001 0.000 0.252 115 K C -0.960 175.592 176.600 -0.080 0.000 1.036 115 K CA -0.812 55.445 56.287 -0.049 0.000 0.871 115 K CB 2.698 35.160 32.500 -0.064 0.000 1.374 115 K HN -0.243 nan 8.250 nan 0.000 0.459 116 V N 0.855 120.741 119.914 -0.048 0.000 2.971 116 V HA 0.389 4.508 4.120 -0.001 0.000 0.309 116 V C -1.157 174.921 176.094 -0.027 0.000 1.130 116 V CA -0.939 61.334 62.300 -0.046 0.000 0.964 116 V CB 2.282 34.137 31.823 0.053 0.000 1.029 116 V HN 0.486 nan 8.190 nan 0.000 0.427 117 V N 4.516 124.410 119.914 -0.034 0.000 2.443 117 V HA 0.454 4.573 4.120 -0.001 0.000 0.293 117 V C -0.120 176.008 176.094 0.058 0.000 1.021 117 V CA -0.443 61.853 62.300 -0.007 0.000 0.848 117 V CB 1.650 33.435 31.823 -0.064 0.000 0.998 117 V HN 0.875 nan 8.190 nan 0.000 0.424 118 M N 3.366 123.030 119.600 0.108 0.000 2.185 118 M HA 0.259 4.739 4.480 -0.001 0.000 0.357 118 M C 0.925 177.337 176.300 0.187 0.000 1.260 118 M CA -0.162 55.229 55.300 0.151 0.000 1.124 118 M CB 0.843 33.536 32.600 0.155 0.000 1.600 118 M HN 0.704 nan 8.290 nan 0.000 0.467 119 T N -0.513 114.173 114.554 0.219 0.000 3.406 119 T HA 0.499 4.849 4.350 -0.001 0.000 0.244 119 T C 0.372 175.267 174.700 0.325 0.000 0.949 119 T CA -0.267 62.056 62.100 0.370 0.000 0.926 119 T CB -0.696 68.379 68.868 0.345 0.000 1.089 119 T HN 0.903 nan 8.240 nan 0.000 0.604 120 G N 1.031 109.978 108.800 0.244 0.000 2.623 120 G HA2 0.597 4.556 3.960 -0.001 0.000 0.290 120 G HA3 0.597 4.556 3.960 -0.001 0.000 0.290 120 G C -3.225 171.752 174.900 0.129 0.000 1.437 120 G CA -1.351 43.820 45.100 0.119 0.000 0.798 120 G HN -0.022 nan 8.290 nan 0.000 0.488 121 P HA 0.292 nan 4.420 nan 0.000 0.335 121 P C 0.255 177.591 177.300 0.060 0.000 1.379 121 P CA 0.343 63.485 63.100 0.071 0.000 0.794 121 P CB 0.708 32.430 31.700 0.038 0.000 1.849 122 K N -1.507 118.919 120.400 0.043 0.000 2.554 122 K HA 0.147 4.467 4.320 -0.001 0.000 0.211 122 K C -0.210 176.406 176.600 0.026 0.000 1.226 122 K CA 0.105 56.410 56.287 0.030 0.000 1.025 122 K CB 0.497 33.017 32.500 0.034 0.000 1.021 122 K HN 0.472 nan 8.250 nan 0.000 0.600 123 D N -0.807 119.612 120.400 0.031 0.000 2.887 123 D HA 0.091 4.730 4.640 -0.001 0.000 0.221 123 D C 0.561 176.872 176.300 0.018 0.000 1.276 123 D CA -0.429 53.586 54.000 0.025 0.000 1.078 123 D CB -0.283 40.536 40.800 0.032 0.000 1.217 123 D HN -0.341 nan 8.370 nan 0.000 0.631 124 N N -1.050 117.660 118.700 0.018 0.000 2.336 124 N HA 0.089 4.829 4.740 -0.001 0.000 0.189 124 N C -0.396 175.122 175.510 0.013 0.000 1.113 124 N CA 0.202 53.258 53.050 0.010 0.000 0.858 124 N CB -0.068 38.424 38.487 0.008 0.000 0.970 124 N HN 0.357 nan 8.380 nan 0.000 0.471 125 T N 3.824 118.396 114.554 0.031 0.000 2.866 125 T HA 0.023 4.372 4.350 -0.001 0.000 0.293 125 T C -2.289 172.425 174.700 0.023 0.000 1.005 125 T CA -0.538 61.591 62.100 0.049 0.000 1.162 125 T CB 0.652 69.564 68.868 0.072 0.000 0.968 125 T HN 0.181 nan 8.240 nan 0.000 0.530 126 P HA 0.159 nan 4.420 nan 0.000 0.271 126 P C -0.555 176.623 177.300 -0.203 0.000 1.216 126 P CA -0.167 62.851 63.100 -0.137 0.000 0.776 126 P CB 0.584 32.208 31.700 -0.126 0.000 0.881 127 M N 2.556 121.939 119.600 -0.361 0.000 2.404 127 M HA 0.461 4.941 4.480 -0.001 0.000 0.338 127 M C -0.588 175.414 176.300 -0.497 0.000 1.150 127 M CA -0.393 54.776 55.300 -0.219 0.000 1.016 127 M CB 1.061 33.614 32.600 -0.078 0.000 1.672 127 M HN 0.206 nan 8.290 nan 0.000 0.448 128 F N 1.093 121.108 119.950 0.108 0.000 2.547 128 F HA 0.622 5.148 4.527 -0.001 0.000 0.316 128 F C -0.550 175.457 175.800 0.346 0.000 1.121 128 F CA -0.889 57.220 58.000 0.181 0.000 0.911 128 F CB 1.813 40.814 39.000 0.002 0.000 1.179 128 F HN 0.124 nan 8.300 nan 0.000 0.443 129 V N 2.766 123.000 119.914 0.535 0.000 2.531 129 V HA 0.352 4.471 4.120 -0.001 0.000 0.301 129 V C -0.286 175.831 176.094 0.039 0.000 1.034 129 V CA -1.289 61.196 62.300 0.309 0.000 0.865 129 V CB 1.911 33.817 31.823 0.138 0.000 0.995 129 V HN 0.577 nan 8.190 nan 0.000 0.424 130 K N 3.178 123.263 120.400 -0.524 0.000 2.472 130 K HA 0.399 4.719 4.320 -0.001 0.000 0.280 130 K C 1.110 177.471 176.600 -0.399 0.000 1.028 130 K CA 1.476 57.136 56.287 -1.045 0.000 1.045 130 K CB 0.059 32.036 32.500 -0.872 0.000 0.902 130 K HN 1.159 nan 8.250 nan 0.000 0.478 131 G N 2.260 110.880 108.800 -0.300 0.000 2.159 131 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.256 131 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.256 131 G C 0.504 175.373 174.900 -0.052 0.000 0.977 131 G CA 0.488 45.508 45.100 -0.134 0.000 0.652 131 G HN 0.831 nan 8.290 nan 0.000 0.531 132 A N 0.120 122.937 122.820 -0.006 0.000 1.948 132 A HA 0.570 4.890 4.320 -0.001 0.000 0.197 132 A C 1.190 178.845 177.584 0.119 0.000 1.911 132 A CA 1.388 53.456 52.037 0.051 0.000 1.011 132 A CB 0.236 19.271 19.000 0.058 0.000 1.119 132 A HN 1.253 nan 8.150 nan 0.000 0.621 133 N N -1.216 117.624 118.700 0.234 0.000 2.545 133 N HA 0.165 4.904 4.740 -0.001 0.000 0.283 133 N C -0.255 175.589 175.510 0.556 0.000 1.596 133 N CA -0.291 52.943 53.050 0.306 0.000 0.862 133 N CB -0.520 38.096 38.487 0.215 0.000 1.422 133 N HN 0.091 nan 8.380 nan 0.000 0.489 134 F N 2.348 122.461 119.950 0.272 0.000 2.293 134 F HA -0.054 4.472 4.527 -0.001 0.000 0.300 134 F C 1.570 177.613 175.800 0.406 0.000 1.086 134 F CA 1.077 59.283 58.000 0.343 0.000 1.375 134 F CB -0.159 38.934 39.000 0.155 0.000 1.045 134 F HN 0.201 nan 8.300 nan 0.000 0.516 135 D N -0.974 119.681 120.400 0.425 0.000 2.350 135 D HA -0.148 4.491 4.640 -0.001 0.000 0.216 135 D C 1.367 177.827 176.300 0.267 0.000 0.968 135 D CA 0.808 54.981 54.000 0.288 0.000 0.894 135 D CB -0.474 40.430 40.800 0.173 0.000 0.909 135 D HN 0.071 nan 8.370 nan 0.000 0.520 136 K N -0.451 120.152 120.400 0.337 0.000 2.374 136 K HA 0.033 4.353 4.320 -0.001 0.000 0.196 136 K C -0.040 176.768 176.600 0.348 0.000 1.023 136 K CA -0.505 55.962 56.287 0.301 0.000 1.103 136 K CB -0.732 31.943 32.500 0.291 0.000 0.848 136 K HN 0.298 nan 8.250 nan 0.000 0.528 137 Y N 2.211 122.574 120.300 0.104 0.000 2.721 137 Y HA 0.109 4.659 4.550 -0.001 0.000 0.329 137 Y C 0.269 176.084 175.900 -0.142 0.000 1.211 137 Y CA -0.803 57.100 58.100 -0.327 0.000 1.512 137 Y CB 0.130 37.999 38.460 -0.986 0.000 1.249 137 Y HN 0.133 nan 8.280 nan 0.000 0.549 141 Q N 1.419 121.030 119.800 -0.315 0.000 2.349 141 Q HA 0.292 4.631 4.340 -0.001 0.000 0.287 141 Q C 1.151 177.237 176.000 0.144 0.000 1.044 141 Q CA 0.771 56.587 55.803 0.022 0.000 0.918 141 Q CB 1.063 29.882 28.738 0.135 0.000 1.242 141 Q HN 0.407 nan 8.270 nan 0.000 0.405 142 D N 1.318 121.767 120.400 0.081 0.000 2.347 142 D HA -0.027 4.612 4.640 -0.001 0.000 0.213 142 D C -0.056 176.281 176.300 0.060 0.000 0.985 142 D CA 0.637 54.676 54.000 0.064 0.000 0.879 142 D CB 0.313 41.135 40.800 0.037 0.000 0.919 142 D HN 0.395 nan 8.370 nan 0.000 0.526 143 I N 1.191 121.814 120.570 0.088 0.000 2.478 143 I HA 0.306 4.476 4.170 -0.001 0.000 0.287 143 I C -0.688 175.508 176.117 0.131 0.000 1.042 143 I CA -1.192 60.161 61.300 0.089 0.000 1.067 143 I CB 2.323 40.376 38.000 0.088 0.000 1.233 143 I HN -0.142 nan 8.210 nan 0.000 0.431 144 V N 2.271 122.256 119.914 0.118 0.000 3.130 144 V HA 0.803 4.923 4.120 -0.001 0.000 0.310 144 V C -0.587 175.600 176.094 0.156 0.000 1.158 144 V CA -0.567 61.850 62.300 0.196 0.000 1.029 144 V CB 1.968 33.922 31.823 0.219 0.000 1.057 144 V HN 0.713 nan 8.190 nan 0.000 0.436 145 S N 0.834 116.651 115.700 0.196 0.000 2.600 145 S HA 0.479 4.949 4.470 -0.001 0.000 0.300 145 S C 0.032 174.749 174.600 0.195 0.000 1.087 145 S CA -0.457 57.841 58.200 0.164 0.000 0.965 145 S CB 1.805 65.084 63.200 0.131 0.000 1.089 145 S HN 1.037 nan 8.310 nan 0.000 0.496 146 N N 1.542 120.360 118.700 0.196 0.000 2.273 146 N HA 0.323 5.063 4.740 -0.001 0.000 0.231 146 N C 0.579 176.264 175.510 0.292 0.000 1.134 146 N CA 0.545 53.710 53.050 0.191 0.000 0.856 146 N CB 0.083 38.563 38.487 -0.012 0.000 1.068 146 N HN 0.958 nan 8.380 nan 0.000 0.510 147 A N 0.432 123.402 122.820 0.250 0.000 6.088 147 A HA -0.240 4.079 4.320 -0.001 0.000 0.261 147 A C 0.332 178.090 177.584 0.289 0.000 2.138 147 A CA 0.771 52.936 52.037 0.214 0.000 0.708 147 A CB -1.910 17.195 19.000 0.175 0.000 1.068 147 A HN 0.612 nan 8.150 nan 0.000 0.364 148 S N -1.700 114.105 115.700 0.176 0.000 2.758 148 S HA 0.530 5.000 4.470 -0.001 0.000 0.292 148 S C 1.443 176.094 174.600 0.086 0.000 1.131 148 S CA 0.272 58.495 58.200 0.037 0.000 0.997 148 S CB 0.880 64.074 63.200 -0.010 0.000 1.111 148 S HN 2.308 nan 8.310 nan 0.000 0.552 149 C N -0.603 118.657 119.300 -0.066 0.000 2.486 149 C HA 0.087 4.547 4.460 -0.001 0.000 0.279 149 C C 2.592 177.688 174.990 0.178 0.000 1.302 149 C CA 0.877 59.996 59.018 0.168 0.000 1.720 149 C CB -2.173 25.697 27.740 0.217 0.000 2.030 149 C HN 0.888 nan 8.230 nan 0.000 0.490 150 T N 1.408 116.035 114.554 0.122 0.000 2.833 150 T HA -0.116 4.234 4.350 -0.001 0.000 0.269 150 T C 1.794 176.380 174.700 -0.190 0.000 1.054 150 T CA 2.224 64.242 62.100 -0.137 0.000 1.135 150 T CB -0.608 68.273 68.868 0.022 0.000 0.869 150 T HN 0.679 nan 8.240 nan 0.000 0.466 151 T N 2.184 116.707 114.554 -0.050 0.000 2.857 151 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 151 T C 1.975 176.663 174.700 -0.021 0.000 1.048 151 T CA 0.615 62.699 62.100 -0.027 0.000 1.139 151 T CB -0.279 68.606 68.868 0.028 0.000 0.874 151 T HN 0.394 nan 8.240 nan 0.000 0.455 152 N N 0.440 119.161 118.700 0.036 0.000 2.364 152 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 152 N C 1.992 177.480 175.510 -0.037 0.000 1.022 152 N CA 0.752 53.833 53.050 0.051 0.000 0.883 152 N CB -0.165 38.426 38.487 0.173 0.000 0.965 152 N HN 0.388 nan 8.380 nan 0.000 0.438 153 C N -0.162 119.032 119.300 -0.177 0.000 2.524 153 C HA 0.169 4.628 4.460 -0.001 0.000 0.284 153 C C 2.514 177.394 174.990 -0.184 0.000 1.346 153 C CA -0.151 58.708 59.018 -0.265 0.000 1.739 153 C CB -0.941 26.335 27.740 -0.774 0.000 2.119 153 C HN 0.308 nan 8.230 nan 0.000 0.501 154 L N 1.937 123.050 121.223 -0.184 0.000 2.179 154 L HA 0.261 4.601 4.340 -0.001 0.000 0.208 154 L C 2.558 179.397 176.870 -0.052 0.000 1.096 154 L CA 2.236 57.013 54.840 -0.106 0.000 0.779 154 L CB -0.893 41.106 42.059 -0.100 0.000 0.922 154 L HN 0.363 nan 8.230 nan 0.000 0.443 155 A N 0.472 123.267 122.820 -0.042 0.000 1.845 155 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 155 A C 0.064 177.638 177.584 -0.016 0.000 1.195 155 A CA 1.857 53.883 52.037 -0.018 0.000 0.616 155 A CB -2.084 16.914 19.000 -0.004 0.000 0.832 155 A HN 0.421 nan 8.150 nan 0.000 0.443 156 P HA -0.139 nan 4.420 nan 0.000 0.218 156 P C 1.598 178.891 177.300 -0.012 0.000 1.148 156 P CA 0.931 64.019 63.100 -0.020 0.000 0.822 156 P CB -0.034 31.652 31.700 -0.023 0.000 0.784 157 L N -0.476 120.745 121.223 -0.002 0.000 2.049 157 L HA 0.032 4.372 4.340 -0.001 0.000 0.203 157 L C 2.347 179.225 176.870 0.013 0.000 1.074 157 L CA 1.883 56.733 54.840 0.016 0.000 0.749 157 L CB -1.454 40.633 42.059 0.047 0.000 0.907 157 L HN -0.133 nan 8.230 nan 0.000 0.439 158 A N -0.205 122.621 122.820 0.011 0.000 1.948 158 A HA -0.335 3.984 4.320 -0.001 0.000 0.220 158 A C 2.369 179.960 177.584 0.011 0.000 1.177 158 A CA 2.288 54.335 52.037 0.017 0.000 0.636 158 A CB -0.750 18.255 19.000 0.008 0.000 0.815 158 A HN 0.522 nan 8.150 nan 0.000 0.449 159 K N -0.524 119.875 120.400 -0.002 0.000 2.063 159 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 159 K C 1.641 178.226 176.600 -0.026 0.000 1.048 159 K CA 1.839 58.119 56.287 -0.012 0.000 0.928 159 K CB -0.390 32.102 32.500 -0.015 0.000 0.713 159 K HN 0.177 nan 8.250 nan 0.000 0.442 160 V N 1.075 120.971 119.914 -0.030 0.000 2.453 160 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 160 V C 2.124 178.192 176.094 -0.044 0.000 1.048 160 V CA 1.214 63.480 62.300 -0.057 0.000 1.049 160 V CB -0.328 31.454 31.823 -0.067 0.000 0.672 160 V HN 0.341 nan 8.190 nan 0.000 0.457 161 I N 0.590 121.178 120.570 0.030 0.000 2.439 161 I HA -0.130 4.039 4.170 -0.001 0.000 0.251 161 I C 2.237 178.427 176.117 0.121 0.000 1.139 161 I CA 1.472 62.866 61.300 0.156 0.000 1.438 161 I CB -1.485 36.605 38.000 0.150 0.000 1.085 161 I HN 0.392 nan 8.210 nan 0.000 0.427 162 N N 1.449 120.172 118.700 0.038 0.000 2.207 162 N HA -0.155 4.584 4.740 -0.001 0.000 0.182 162 N C 1.290 176.774 175.510 -0.044 0.000 1.020 162 N CA 1.196 54.257 53.050 0.018 0.000 0.858 162 N CB 0.008 38.502 38.487 0.011 0.000 0.991 162 N HN 0.107 nan 8.380 nan 0.000 0.427 163 D N -0.545 119.805 120.400 -0.083 0.000 2.350 163 D HA -0.021 4.619 4.640 -0.001 0.000 0.216 163 D C 0.946 177.111 176.300 -0.226 0.000 0.968 163 D CA 0.677 54.603 54.000 -0.123 0.000 0.894 163 D CB -0.044 40.690 40.800 -0.110 0.000 0.909 163 D HN 0.405 nan 8.370 nan 0.000 0.520 164 N N -1.188 117.280 118.700 -0.386 0.000 2.516 164 N HA 0.053 4.793 4.740 -0.001 0.000 0.197 164 N C 0.493 175.463 175.510 -0.899 0.000 1.064 164 N CA 0.298 52.873 53.050 -0.790 0.000 0.866 164 N CB 0.534 38.214 38.487 -1.344 0.000 1.255 164 N HN 0.166 nan 8.380 nan 0.000 0.447 165 F N 0.262 120.200 119.950 -0.020 0.000 2.798 165 F HA 0.399 4.926 4.527 -0.001 0.000 0.328 165 F C 0.897 176.698 175.800 0.002 0.000 1.098 165 F CA -0.417 57.579 58.000 -0.007 0.000 1.172 165 F CB 0.315 39.313 39.000 -0.004 0.000 1.072 165 F HN -0.158 nan 8.300 nan 0.000 0.555 166 G N 2.641 111.505 108.800 0.106 0.000 3.320 166 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.430 166 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.430 166 G C -0.510 174.451 174.900 0.102 0.000 0.806 166 G CA -0.685 44.461 45.100 0.077 0.000 0.746 166 G HN 0.294 nan 8.290 nan 0.000 0.414 167 I N 4.034 124.652 120.570 0.080 0.000 2.379 167 I HA 0.094 4.263 4.170 -0.001 0.000 0.290 167 I C 1.590 177.744 176.117 0.062 0.000 1.063 167 I CA -1.179 60.168 61.300 0.078 0.000 1.351 167 I CB 0.706 38.745 38.000 0.064 0.000 1.410 167 I HN 0.384 nan 8.210 nan 0.000 0.505 168 I N 5.139 125.750 120.570 0.069 0.000 2.141 168 I HA -0.085 4.084 4.170 -0.001 0.000 0.236 168 I C 1.081 177.228 176.117 0.051 0.000 1.071 168 I CA 1.450 62.783 61.300 0.055 0.000 1.345 168 I CB -0.794 37.241 38.000 0.058 0.000 1.066 168 I HN 0.639 nan 8.210 nan 0.000 0.406 169 E N -0.567 119.672 120.200 0.065 0.000 2.413 169 E HA 0.640 4.989 4.350 -0.001 0.000 0.277 169 E C -0.677 175.966 176.600 0.072 0.000 0.958 169 E CA -0.976 55.459 56.400 0.060 0.000 0.779 169 E CB 2.160 31.894 29.700 0.057 0.000 1.278 169 E HN 0.111 nan 8.360 nan 0.000 0.456 170 G N 1.082 109.913 108.800 0.053 0.000 2.706 170 G HA2 0.572 4.531 3.960 -0.001 0.000 0.297 170 G HA3 0.572 4.531 3.960 -0.001 0.000 0.297 170 G C -1.481 173.437 174.900 0.030 0.000 1.403 170 G CA -0.807 44.320 45.100 0.044 0.000 0.954 170 G HN 0.355 nan 8.290 nan 0.000 0.500 171 L N 2.827 124.064 121.223 0.024 0.000 2.372 171 L HA 0.501 4.840 4.340 -0.001 0.000 0.273 171 L C 0.008 176.876 176.870 -0.005 0.000 0.989 171 L CA -0.658 54.190 54.840 0.013 0.000 0.841 171 L CB 1.959 44.035 42.059 0.030 0.000 1.225 171 L HN 0.440 nan 8.230 nan 0.000 0.414 172 M N 2.715 122.308 119.600 -0.013 0.000 2.367 172 M HA 0.494 4.974 4.480 -0.001 0.000 0.339 172 M C -1.117 175.171 176.300 -0.019 0.000 1.177 172 M CA 0.127 55.415 55.300 -0.021 0.000 1.068 172 M CB 1.829 34.412 32.600 -0.028 0.000 1.602 172 M HN 0.458 nan 8.290 nan 0.000 0.457 173 T N 2.536 117.086 114.554 -0.006 0.000 3.011 173 T HA 0.295 4.645 4.350 -0.001 0.000 0.303 173 T C -1.026 173.702 174.700 0.046 0.000 0.997 173 T CA -0.328 61.783 62.100 0.019 0.000 1.007 173 T CB 1.409 70.325 68.868 0.080 0.000 1.017 173 T HN 0.759 nan 8.240 nan 0.000 0.443 174 T N 2.941 117.537 114.554 0.070 0.000 2.794 174 T HA 0.560 4.909 4.350 -0.001 0.000 0.280 174 T C -0.398 174.416 174.700 0.189 0.000 0.987 174 T CA -0.470 61.712 62.100 0.137 0.000 0.993 174 T CB 0.502 69.503 68.868 0.221 0.000 0.939 174 T HN 0.316 nan 8.240 nan 0.000 0.449 175 V N 7.415 127.422 119.914 0.155 0.000 2.320 175 V HA 0.306 4.426 4.120 -0.001 0.000 0.265 175 V C 0.505 176.676 176.094 0.129 0.000 1.048 175 V CA -0.767 61.634 62.300 0.168 0.000 0.865 175 V CB 0.045 31.915 31.823 0.078 0.000 1.043 175 V HN 0.822 nan 8.190 nan 0.000 0.474 176 H N 3.030 122.149 119.070 0.082 0.000 2.472 176 H HA 0.678 5.233 4.556 -0.001 0.000 0.335 176 H C 0.174 175.517 175.328 0.025 0.000 1.136 176 H CA -0.035 56.033 56.048 0.032 0.000 1.264 176 H CB 2.128 31.918 29.762 0.047 0.000 1.486 176 H HN 0.700 nan 8.280 nan 0.000 0.517 177 A N 2.862 125.616 122.820 -0.111 0.000 2.272 177 A HA 0.269 4.589 4.320 -0.001 0.000 0.275 177 A C 0.249 177.910 177.584 0.129 0.000 1.096 177 A CA -0.446 51.588 52.037 -0.005 0.000 0.822 177 A CB 0.104 19.050 19.000 -0.091 0.000 1.088 177 A HN 0.747 nan 8.150 nan 0.000 0.495 178 T N 1.252 115.856 114.554 0.082 0.000 2.926 178 T HA 0.458 4.808 4.350 -0.001 0.000 0.307 178 T C 0.678 175.431 174.700 0.087 0.000 1.059 178 T CA 0.707 62.858 62.100 0.086 0.000 1.122 178 T CB 0.374 69.274 68.868 0.053 0.000 0.972 178 T HN 1.043 nan 8.240 nan 0.000 0.545 179 T N -1.839 112.762 114.554 0.079 0.000 2.864 179 T HA 0.659 5.009 4.350 -0.001 0.000 0.289 179 T C 1.438 176.162 174.700 0.040 0.000 1.082 179 T CA -0.420 61.718 62.100 0.063 0.000 1.009 179 T CB 1.235 70.143 68.868 0.067 0.000 1.234 179 T HN 0.447 nan 8.240 nan 0.000 0.526 180 A N 0.515 123.355 122.820 0.032 0.000 2.186 180 A HA 0.019 4.339 4.320 -0.001 0.000 0.219 180 A C 2.184 179.784 177.584 0.026 0.000 1.159 180 A CA 2.081 54.134 52.037 0.027 0.000 0.680 180 A CB -1.603 17.410 19.000 0.022 0.000 0.787 180 A HN 1.160 nan 8.150 nan 0.000 0.467 181 T N -2.833 111.735 114.554 0.023 0.000 3.113 181 T HA 0.138 4.488 4.350 -0.001 0.000 0.256 181 T C 0.828 175.547 174.700 0.031 0.000 1.131 181 T CA 0.235 62.349 62.100 0.023 0.000 1.074 181 T CB -0.107 68.768 68.868 0.011 0.000 0.944 181 T HN 0.601 nan 8.240 nan 0.000 0.516 182 Q N 0.709 120.529 119.800 0.034 0.000 2.185 182 Q HA 0.483 4.823 4.340 -0.001 0.000 0.225 182 Q C -0.450 175.572 176.000 0.036 0.000 0.983 182 Q CA -0.946 54.880 55.803 0.039 0.000 0.950 182 Q CB 0.770 29.534 28.738 0.043 0.000 1.176 182 Q HN 0.070 nan 8.270 nan 0.000 0.510 183 K N 0.652 121.074 120.400 0.036 0.000 2.203 183 K HA 0.209 4.529 4.320 -0.001 0.000 0.251 183 K C 0.780 177.397 176.600 0.027 0.000 0.944 183 K CA -0.272 56.033 56.287 0.030 0.000 0.829 183 K CB 1.475 33.991 32.500 0.027 0.000 1.125 183 K HN 0.791 nan 8.250 nan 0.000 0.430 184 T N -2.312 112.256 114.554 0.024 0.000 2.821 184 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 184 T C 1.180 175.891 174.700 0.018 0.000 1.046 184 T CA 0.786 62.899 62.100 0.021 0.000 1.139 184 T CB -0.331 68.549 68.868 0.020 0.000 0.871 184 T HN 0.434 nan 8.240 nan 0.000 0.454 185 V N -2.052 117.871 119.914 0.015 0.000 3.114 185 V HA 0.537 4.657 4.120 -0.001 0.000 0.308 185 V C -1.573 174.526 176.094 0.009 0.000 1.168 185 V CA -1.675 60.631 62.300 0.011 0.000 1.015 185 V CB 1.676 33.503 31.823 0.007 0.000 1.050 185 V HN -0.064 nan 8.190 nan 0.000 0.433 186 D N 2.343 122.747 120.400 0.007 0.000 2.660 186 D HA 0.423 5.062 4.640 -0.001 0.000 0.253 186 D C 0.460 176.755 176.300 -0.009 0.000 1.256 186 D CA 1.872 55.873 54.000 0.001 0.000 0.914 186 D CB 0.381 41.178 40.800 -0.005 0.000 1.137 186 D HN 1.149 nan 8.370 nan 0.000 0.542 187 G N 1.883 110.679 108.800 -0.007 0.000 2.866 187 G HA2 0.611 4.570 3.960 -0.001 0.000 0.289 187 G HA3 0.611 4.570 3.960 -0.001 0.000 0.289 187 G C -2.881 172.008 174.900 -0.019 0.000 1.396 187 G CA -1.209 43.883 45.100 -0.015 0.000 0.848 187 G HN 0.140 nan 8.290 nan 0.000 0.515 188 P HA 0.376 nan 4.420 nan 0.000 0.271 188 P C -0.472 176.851 177.300 0.037 0.000 1.220 188 P CA 0.057 63.145 63.100 -0.020 0.000 0.768 188 P CB 1.523 33.199 31.700 -0.039 0.000 0.848 189 S N 1.760 117.513 115.700 0.089 0.000 2.680 189 S HA 0.092 4.561 4.470 -0.001 0.000 0.140 189 S C 0.827 175.603 174.600 0.294 0.000 1.357 189 S CA -0.489 57.816 58.200 0.175 0.000 1.201 189 S CB -0.659 62.623 63.200 0.136 0.000 1.547 189 S HN 0.607 nan 8.310 nan 0.000 0.411 190 H N 1.993 121.137 119.070 0.123 0.000 2.545 190 H HA 0.204 4.760 4.556 -0.001 0.000 0.282 190 H C 0.961 176.451 175.328 0.270 0.000 1.020 190 H CA 0.874 57.054 56.048 0.221 0.000 1.243 190 H CB 0.063 29.903 29.762 0.131 0.000 1.377 190 H HN 0.467 nan 8.280 nan 0.000 0.581 191 K N -0.114 120.222 120.400 -0.107 0.000 2.379 191 K HA 0.021 4.341 4.320 -0.001 0.000 0.194 191 K C -0.319 176.261 176.600 -0.033 0.000 1.031 191 K CA 0.684 56.857 56.287 -0.189 0.000 1.037 191 K CB 0.647 33.051 32.500 -0.160 0.000 0.824 191 K HN 0.200 nan 8.250 nan 0.000 0.516 192 D N -1.120 119.347 120.400 0.111 0.000 2.474 192 D HA 0.025 4.664 4.640 -0.001 0.000 0.234 192 D C 0.045 176.506 176.300 0.268 0.000 1.323 192 D CA -0.465 53.595 54.000 0.101 0.000 0.915 192 D CB -0.094 40.728 40.800 0.037 0.000 1.487 192 D HN -0.168 nan 8.370 nan 0.000 0.524 193 W N 2.464 123.764 121.300 -0.000 0.000 2.305 193 W HA -0.101 4.559 4.660 -0.001 0.000 0.308 193 W C 2.018 178.546 176.519 0.014 0.000 1.226 193 W CA 0.791 58.144 57.345 0.013 0.000 1.253 193 W CB -0.723 28.744 29.460 0.011 0.000 1.146 193 W HN 0.440 nan 8.180 nan 0.000 0.507 194 R N -0.731 119.914 120.500 0.242 0.000 2.096 194 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 194 R C 2.410 178.775 176.300 0.108 0.000 1.127 194 R CA 1.380 57.567 56.100 0.145 0.000 0.968 194 R CB -1.160 29.195 30.300 0.092 0.000 0.861 194 R HN 0.232 nan 8.270 nan 0.000 0.440 195 G N -0.324 108.536 108.800 0.100 0.000 2.776 195 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.209 195 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.209 195 G C 1.113 176.058 174.900 0.074 0.000 1.145 195 G CA 0.604 45.748 45.100 0.074 0.000 0.791 195 G HN 0.439 nan 8.290 nan 0.000 0.530 196 G N -0.187 108.665 108.800 0.086 0.000 2.921 196 G HA2 0.110 4.069 3.960 -0.001 0.000 0.213 196 G HA3 0.110 4.069 3.960 -0.001 0.000 0.213 196 G C 0.897 175.824 174.900 0.045 0.000 1.143 196 G CA -0.557 44.580 45.100 0.062 0.000 0.764 196 G HN 0.195 nan 8.290 nan 0.000 0.542 197 R N 0.952 121.484 120.500 0.054 0.000 2.594 197 R HA 0.238 4.577 4.340 -0.001 0.000 0.272 197 R C 0.788 177.112 176.300 0.039 0.000 1.074 197 R CA -0.197 55.929 56.100 0.043 0.000 1.105 197 R CB 0.151 30.484 30.300 0.054 0.000 1.008 197 R HN 0.095 nan 8.270 nan 0.000 0.472 198 G N 1.231 110.049 108.800 0.030 0.000 2.147 198 G HA2 0.013 3.972 3.960 -0.001 0.000 0.269 198 G HA3 0.013 3.972 3.960 -0.001 0.000 0.269 198 G C 1.168 176.089 174.900 0.034 0.000 0.912 198 G CA 0.455 45.572 45.100 0.028 0.000 1.057 198 G HN 0.743 nan 8.290 nan 0.000 0.364 199 A N 3.297 126.139 122.820 0.036 0.000 1.851 199 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 199 A C 2.820 180.426 177.584 0.037 0.000 1.195 199 A CA 2.554 54.616 52.037 0.041 0.000 0.622 199 A CB -0.867 18.157 19.000 0.040 0.000 0.831 199 A HN 1.549 nan 8.150 nan 0.000 0.444 200 S N -0.853 114.865 115.700 0.029 0.000 2.500 200 S HA -0.183 4.287 4.470 -0.001 0.000 0.239 200 S C 1.731 176.344 174.600 0.022 0.000 0.989 200 S CA 1.562 59.777 58.200 0.024 0.000 0.951 200 S CB -0.384 62.827 63.200 0.018 0.000 0.759 200 S HN 0.668 nan 8.310 nan 0.000 0.523 201 Q N 0.282 120.096 119.800 0.023 0.000 2.402 201 Q HA 0.270 4.609 4.340 -0.001 0.000 0.206 201 Q C -0.151 175.863 176.000 0.024 0.000 0.919 201 Q CA 0.337 56.153 55.803 0.021 0.000 0.923 201 Q CB 0.251 29.001 28.738 0.019 0.000 1.048 201 Q HN 0.699 nan 8.270 nan 0.000 0.515 202 N N -0.767 117.952 118.700 0.033 0.000 2.629 202 N HA 0.461 5.201 4.740 -0.001 0.000 0.279 202 N C -1.347 174.193 175.510 0.050 0.000 1.344 202 N CA -0.679 52.395 53.050 0.040 0.000 0.789 202 N CB 1.828 40.346 38.487 0.051 0.000 1.508 202 N HN -0.110 nan 8.380 nan 0.000 0.516 203 I N 1.558 122.161 120.570 0.055 0.000 2.307 203 I HA 0.347 4.516 4.170 -0.001 0.000 0.289 203 I C -0.717 175.486 176.117 0.143 0.000 1.021 203 I CA -0.377 60.969 61.300 0.077 0.000 1.224 203 I CB 0.518 38.521 38.000 0.005 0.000 1.376 203 I HN 0.292 nan 8.210 nan 0.000 0.470 204 I N 8.631 129.304 120.570 0.172 0.000 2.330 204 I HA 0.324 4.494 4.170 -0.001 0.000 0.286 204 I C -2.334 173.887 176.117 0.173 0.000 1.025 204 I CA -2.094 59.300 61.300 0.157 0.000 1.197 204 I CB 0.871 38.933 38.000 0.104 0.000 1.358 204 I HN 0.184 nan 8.210 nan 0.000 0.467 205 P HA 0.039 nan 4.420 nan 0.000 0.265 205 P C -0.331 176.921 177.300 -0.080 0.000 1.193 205 P CA 0.308 63.383 63.100 -0.041 0.000 0.765 205 P CB 0.836 32.516 31.700 -0.034 0.000 0.823 206 S N 1.762 117.362 115.700 -0.167 0.000 2.618 206 S HA 0.612 5.082 4.470 -0.001 0.000 0.277 206 S C -0.745 173.768 174.600 -0.146 0.000 1.138 206 S CA -0.534 57.598 58.200 -0.114 0.000 0.844 206 S CB 0.944 64.101 63.200 -0.072 0.000 1.127 206 S HN 0.231 nan 8.310 nan 0.000 0.474 207 S N 1.224 116.856 115.700 -0.113 0.000 2.617 207 S HA 0.802 5.272 4.470 -0.001 0.000 0.283 207 S C -0.589 173.952 174.600 -0.099 0.000 1.189 207 S CA -0.442 57.693 58.200 -0.108 0.000 1.036 207 S CB 1.537 64.681 63.200 -0.093 0.000 1.014 207 S HN 0.761 nan 8.310 nan 0.000 0.522 208 T N 0.127 114.627 114.554 -0.089 0.000 3.012 208 T HA 0.534 4.884 4.350 -0.001 0.000 0.330 208 T C 0.151 174.814 174.700 -0.060 0.000 1.321 208 T CA -0.363 61.691 62.100 -0.076 0.000 1.067 208 T CB 1.032 69.855 68.868 -0.075 0.000 1.235 208 T HN 0.655 nan 8.240 nan 0.000 0.479 209 G N 1.348 110.118 108.800 -0.049 0.000 3.690 209 G HA2 0.488 4.448 3.960 -0.001 0.000 0.283 209 G HA3 0.488 4.448 3.960 -0.001 0.000 0.283 209 G C 1.277 176.158 174.900 -0.031 0.000 1.057 209 G CA 0.481 45.558 45.100 -0.039 0.000 0.821 209 G HN 0.938 nan 8.290 nan 0.000 0.526 210 A N 0.755 123.554 122.820 -0.034 0.000 1.969 210 A HA 0.305 4.625 4.320 -0.001 0.000 0.218 210 A C 2.654 180.221 177.584 -0.029 0.000 1.169 210 A CA 2.002 54.022 52.037 -0.028 0.000 0.635 210 A CB -0.314 18.666 19.000 -0.032 0.000 0.810 210 A HN 0.638 nan 8.150 nan 0.000 0.445 211 A N -0.210 122.591 122.820 -0.031 0.000 1.873 211 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 211 A C 2.088 179.660 177.584 -0.020 0.000 1.186 211 A CA 1.857 53.878 52.037 -0.027 0.000 0.616 211 A CB -0.414 18.570 19.000 -0.027 0.000 0.823 211 A HN 0.454 nan 8.150 nan 0.000 0.442 212 K N -0.214 120.173 120.400 -0.021 0.000 2.103 212 K HA -0.052 4.268 4.320 -0.001 0.000 0.207 212 K C 2.008 178.598 176.600 -0.016 0.000 1.048 212 K CA 1.198 57.475 56.287 -0.018 0.000 0.930 212 K CB -0.296 32.191 32.500 -0.021 0.000 0.716 212 K HN 0.437 nan 8.250 nan 0.000 0.444 213 A N 0.303 123.113 122.820 -0.016 0.000 2.121 213 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 213 A C 2.053 179.630 177.584 -0.012 0.000 1.154 213 A CA 1.033 53.062 52.037 -0.013 0.000 0.679 213 A CB -0.339 18.657 19.000 -0.007 0.000 0.795 213 A HN 0.095 nan 8.150 nan 0.000 0.458 214 V N -0.375 119.532 119.914 -0.011 0.000 2.515 214 V HA -0.131 3.988 4.120 -0.001 0.000 0.250 214 V C 2.674 178.764 176.094 -0.007 0.000 1.058 214 V CA 1.706 64.001 62.300 -0.008 0.000 1.064 214 V CB -1.177 30.640 31.823 -0.010 0.000 0.675 214 V HN 0.587 nan 8.190 nan 0.000 0.461 215 G N -0.089 108.706 108.800 -0.009 0.000 2.534 215 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.217 215 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.217 215 G C 1.573 176.465 174.900 -0.013 0.000 1.128 215 G CA 0.338 45.433 45.100 -0.008 0.000 0.784 215 G HN 0.516 nan 8.290 nan 0.000 0.542 216 K N -0.346 120.042 120.400 -0.019 0.000 2.314 216 K HA 0.224 4.544 4.320 -0.001 0.000 0.198 216 K C 2.040 178.614 176.600 -0.043 0.000 1.045 216 K CA 0.120 56.389 56.287 -0.031 0.000 0.988 216 K CB 0.368 32.846 32.500 -0.037 0.000 0.783 216 K HN 0.186 nan 8.250 nan 0.000 0.484 217 V N 1.023 120.920 119.914 -0.029 0.000 2.949 217 V HA 0.106 4.225 4.120 -0.001 0.000 0.245 217 V C 0.383 176.479 176.094 0.004 0.000 1.086 217 V CA 0.653 62.940 62.300 -0.022 0.000 1.097 217 V CB 0.320 32.145 31.823 0.003 0.000 0.762 217 V HN 0.141 nan 8.190 nan 0.000 0.470 218 L N 1.319 122.544 121.223 0.002 0.000 2.384 218 L HA 0.336 4.676 4.340 -0.001 0.000 0.261 218 L C -1.898 174.973 176.870 0.002 0.000 1.024 218 L CA -1.353 53.492 54.840 0.008 0.000 0.899 218 L CB 1.614 43.677 42.059 0.007 0.000 1.243 218 L HN 0.106 nan 8.230 nan 0.000 0.449 219 P HA -0.207 nan 4.420 nan 0.000 0.216 219 P C 1.393 178.694 177.300 0.001 0.000 1.150 219 P CA 1.021 64.120 63.100 -0.002 0.000 0.837 219 P CB 0.187 31.886 31.700 -0.002 0.000 0.786 220 E N 0.388 120.589 120.200 0.003 0.000 2.187 220 E HA -0.197 4.152 4.350 -0.001 0.000 0.199 220 E C 1.605 178.207 176.600 0.004 0.000 1.004 220 E CA 1.312 57.713 56.400 0.003 0.000 0.813 220 E CB -1.301 28.400 29.700 0.002 0.000 0.736 220 E HN 0.311 nan 8.360 nan 0.000 0.468 221 L N 1.174 122.400 121.223 0.004 0.000 2.592 221 L HA 0.095 4.435 4.340 -0.001 0.000 0.227 221 L C 1.074 177.946 176.870 0.004 0.000 1.127 221 L CA -0.418 54.425 54.840 0.006 0.000 0.884 221 L CB -0.364 41.699 42.059 0.006 0.000 1.065 221 L HN 0.055 nan 8.230 nan 0.000 0.457 222 N N 1.374 120.074 118.700 0.000 0.000 2.217 222 N HA -0.113 4.627 4.740 -0.001 0.000 0.268 222 N C 1.272 176.782 175.510 -0.001 0.000 1.290 222 N CA 1.499 54.547 53.050 -0.002 0.000 0.831 222 N CB 0.783 39.268 38.487 -0.004 0.000 1.057 222 N HN 0.396 nan 8.380 nan 0.000 0.481 223 G N 3.325 112.124 108.800 -0.002 0.000 2.189 223 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.267 223 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.267 223 G C 0.963 175.865 174.900 0.003 0.000 0.975 223 G CA 0.811 45.910 45.100 -0.001 0.000 0.644 223 G HN 0.698 nan 8.290 nan 0.000 0.537 224 K N -0.551 119.853 120.400 0.007 0.000 2.400 224 K HA 0.389 4.708 4.320 -0.001 0.000 0.194 224 K C 0.768 177.377 176.600 0.015 0.000 1.033 224 K CA 0.428 56.723 56.287 0.013 0.000 1.021 224 K CB 0.357 32.867 32.500 0.018 0.000 0.808 224 K HN 0.445 nan 8.250 nan 0.000 0.505 225 L N -0.438 120.790 121.223 0.007 0.000 2.371 225 L HA 0.493 4.833 4.340 -0.001 0.000 0.262 225 L C -0.300 176.567 176.870 -0.004 0.000 1.006 225 L CA -0.810 54.032 54.840 0.004 0.000 0.818 225 L CB 2.296 44.355 42.059 0.001 0.000 1.354 225 L HN -0.255 nan 8.230 nan 0.000 0.415 226 T N -0.078 114.471 114.554 -0.007 0.000 2.802 226 T HA 0.819 5.168 4.350 -0.001 0.000 0.311 226 T C -0.968 173.719 174.700 -0.021 0.000 1.405 226 T CA 0.090 62.180 62.100 -0.016 0.000 1.016 226 T CB 2.066 70.925 68.868 -0.016 0.000 1.352 226 T HN 1.016 nan 8.240 nan 0.000 0.498 227 G N 0.985 109.764 108.800 -0.034 0.000 2.489 227 G HA2 0.619 4.578 3.960 -0.001 0.000 0.305 227 G HA3 0.619 4.578 3.960 -0.001 0.000 0.305 227 G C -1.506 173.351 174.900 -0.071 0.000 1.311 227 G CA -0.217 44.856 45.100 -0.045 0.000 0.813 227 G HN 0.975 nan 8.290 nan 0.000 0.480 228 M N -1.566 117.975 119.600 -0.098 0.000 3.163 228 M HA 0.983 5.462 4.480 -0.001 0.000 0.287 228 M C -0.377 175.815 176.300 -0.180 0.000 1.323 228 M CA -0.774 54.430 55.300 -0.159 0.000 0.760 228 M CB 1.379 33.842 32.600 -0.228 0.000 1.770 228 M HN 1.826 nan 8.290 nan 0.000 0.431 229 A N -0.286 122.365 122.820 -0.282 0.000 2.593 229 A HA 0.910 5.230 4.320 -0.001 0.000 0.290 229 A C -2.106 175.223 177.584 -0.424 0.000 1.126 229 A CA -0.585 51.317 52.037 -0.224 0.000 0.695 229 A CB 1.370 20.320 19.000 -0.082 0.000 1.290 229 A HN 0.688 nan 8.150 nan 0.000 0.414 230 F N 0.899 120.874 119.950 0.041 0.000 2.579 230 F HA 0.514 5.041 4.527 -0.001 0.000 0.325 230 F C 0.325 176.161 175.800 0.061 0.000 1.162 230 F CA -0.523 57.500 58.000 0.038 0.000 0.946 230 F CB 1.941 40.958 39.000 0.027 0.000 1.211 230 F HN 0.397 nan 8.300 nan 0.000 0.447 231 R N 2.956 123.591 120.500 0.225 0.000 2.234 231 R HA 0.637 4.977 4.340 -0.001 0.000 0.324 231 R C -0.696 175.695 176.300 0.152 0.000 1.054 231 R CA -0.418 55.784 56.100 0.170 0.000 0.912 231 R CB 1.232 31.600 30.300 0.114 0.000 1.030 231 R HN 0.521 nan 8.270 nan 0.000 0.455 232 V N 0.933 120.922 119.914 0.125 0.000 2.960 232 V HA 0.598 4.717 4.120 -0.001 0.000 0.315 232 V C -2.413 173.718 176.094 0.061 0.000 1.087 232 V CA -2.832 59.518 62.300 0.082 0.000 0.982 232 V CB 2.202 34.063 31.823 0.064 0.000 1.039 232 V HN 0.466 nan 8.190 nan 0.000 0.437 233 P HA 0.235 nan 4.420 nan 0.000 0.244 233 P C -0.288 177.026 177.300 0.022 0.000 1.723 233 P CA 0.530 63.649 63.100 0.031 0.000 1.110 233 P CB -0.774 30.941 31.700 0.024 0.000 1.972 234 T N -1.720 112.846 114.554 0.021 0.000 2.933 234 T HA 0.444 4.794 4.350 -0.001 0.000 0.305 234 T C -2.523 172.177 174.700 0.001 0.000 1.092 234 T CA -2.238 59.867 62.100 0.008 0.000 1.008 234 T CB 2.219 71.094 68.868 0.011 0.000 1.102 234 T HN -0.206 nan 8.240 nan 0.000 0.469 235 P HA 0.172 nan 4.420 nan 0.000 0.229 235 P C 0.058 177.339 177.300 -0.032 0.000 1.160 235 P CA 0.640 63.728 63.100 -0.021 0.000 0.777 235 P CB 0.096 31.773 31.700 -0.037 0.000 0.814 236 N N -1.598 117.076 118.700 -0.043 0.000 3.185 236 N HA 0.332 5.072 4.740 -0.001 0.000 0.238 236 N C -1.764 173.707 175.510 -0.065 0.000 1.451 236 N CA -0.057 52.961 53.050 -0.053 0.000 0.888 236 N CB 1.254 39.718 38.487 -0.038 0.000 1.413 236 N HN -0.118 nan 8.380 nan 0.000 0.511 237 V N -0.588 119.262 119.914 -0.106 0.000 3.550 237 V HA -0.028 4.091 4.120 -0.001 0.000 0.505 237 V C -0.903 175.069 176.094 -0.203 0.000 0.682 237 V CA 0.567 62.789 62.300 -0.129 0.000 2.053 237 V CB -2.012 29.834 31.823 0.040 0.000 2.480 237 V HN 0.764 nan 8.190 nan 0.000 0.509 238 S N 3.911 119.293 115.700 -0.531 0.000 2.798 238 S HA 0.988 5.457 4.470 -0.001 0.000 0.312 238 S C -0.105 174.316 174.600 -0.298 0.000 1.122 238 S CA -0.326 57.558 58.200 -0.528 0.000 0.949 238 S CB 2.109 64.741 63.200 -0.947 0.000 1.235 238 S HN 2.292 nan 8.310 nan 0.000 0.552 239 V N 1.266 121.112 119.914 -0.114 0.000 2.891 239 V HA 0.643 4.762 4.120 -0.001 0.000 0.304 239 V C -1.192 174.892 176.094 -0.018 0.000 1.171 239 V CA -0.729 61.454 62.300 -0.194 0.000 0.943 239 V CB 1.853 33.087 31.823 -0.982 0.000 1.037 239 V HN 0.951 nan 8.190 nan 0.000 0.427 240 V N 2.818 122.708 119.914 -0.040 0.000 2.539 240 V HA 0.748 4.868 4.120 -0.001 0.000 0.292 240 V C -0.510 175.504 176.094 -0.134 0.000 1.045 240 V CA -0.141 62.120 62.300 -0.064 0.000 0.945 240 V CB 1.718 33.473 31.823 -0.112 0.000 0.993 240 V HN 0.942 nan 8.190 nan 0.000 0.464 241 D N 4.662 125.012 120.400 -0.084 0.000 2.462 241 D HA 0.305 4.945 4.640 -0.001 0.000 0.249 241 D C -0.980 175.286 176.300 -0.058 0.000 1.117 241 D CA -0.374 53.574 54.000 -0.087 0.000 0.900 241 D CB 1.381 42.143 40.800 -0.062 0.000 1.039 241 D HN 0.662 nan 8.370 nan 0.000 0.516 242 L N 3.526 124.715 121.223 -0.058 0.000 2.257 242 L HA 0.493 4.832 4.340 -0.001 0.000 0.290 242 L C -0.648 176.186 176.870 -0.059 0.000 1.044 242 L CA -0.071 54.744 54.840 -0.041 0.000 0.810 242 L CB 1.292 43.340 42.059 -0.020 0.000 1.193 242 L HN 0.155 nan 8.230 nan 0.000 0.425 243 T N 5.832 120.341 114.554 -0.075 0.000 2.756 243 T HA 0.653 5.002 4.350 -0.001 0.000 0.290 243 T C -0.314 174.330 174.700 -0.093 0.000 0.985 243 T CA -0.420 61.587 62.100 -0.155 0.000 0.955 243 T CB 0.866 69.617 68.868 -0.194 0.000 0.930 243 T HN 0.538 nan 8.240 nan 0.000 0.451 244 V N 1.580 121.439 119.914 -0.093 0.000 3.001 244 V HA 0.715 4.834 4.120 -0.001 0.000 0.314 244 V C -0.606 175.563 176.094 0.125 0.000 1.099 244 V CA -1.566 60.753 62.300 0.031 0.000 0.989 244 V CB 2.080 33.929 31.823 0.043 0.000 1.040 244 V HN 0.703 nan 8.190 nan 0.000 0.434 245 R N 2.143 122.764 120.500 0.202 0.000 2.393 245 R HA 0.752 5.091 4.340 -0.001 0.000 0.310 245 R C -1.305 175.080 176.300 0.142 0.000 0.968 245 R CA -0.609 55.639 56.100 0.246 0.000 0.867 245 R CB 1.862 32.284 30.300 0.202 0.000 1.124 245 R HN 0.664 nan 8.270 nan 0.000 0.450 246 L N 1.393 122.690 121.223 0.123 0.000 2.334 246 L HA 0.326 4.666 4.340 -0.001 0.000 0.272 246 L C 1.598 178.527 176.870 0.098 0.000 1.020 246 L CA -0.616 54.289 54.840 0.109 0.000 0.812 246 L CB 1.595 43.708 42.059 0.091 0.000 1.264 246 L HN 0.654 nan 8.230 nan 0.000 0.439 247 E N 1.348 121.612 120.200 0.105 0.000 2.014 247 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 247 E C 0.559 177.213 176.600 0.091 0.000 0.980 247 E CA 0.814 57.264 56.400 0.082 0.000 0.807 247 E CB 0.326 30.068 29.700 0.070 0.000 0.770 247 E HN 0.435 nan 8.360 nan 0.000 0.451 248 K N 1.259 121.738 120.400 0.133 0.000 2.263 248 K HA 0.296 4.616 4.320 -0.001 0.000 0.282 248 K C -0.632 176.066 176.600 0.163 0.000 1.089 248 K CA -0.291 56.082 56.287 0.144 0.000 0.907 248 K CB 0.957 33.554 32.500 0.161 0.000 1.148 248 K HN 0.029 nan 8.250 nan 0.000 0.470 249 A N 3.267 126.141 122.820 0.091 0.000 2.614 249 A HA 0.343 4.662 4.320 -0.001 0.000 0.231 249 A C -0.117 177.486 177.584 0.030 0.000 1.076 249 A CA 0.721 52.785 52.037 0.044 0.000 0.767 249 A CB -0.058 18.965 19.000 0.037 0.000 1.012 249 A HN 1.009 nan 8.150 nan 0.000 0.512 250 A N 0.671 123.444 122.820 -0.079 0.000 2.582 250 A HA 0.635 4.955 4.320 -0.001 0.000 0.297 250 A C -0.087 177.410 177.584 -0.146 0.000 1.059 250 A CA 0.046 51.992 52.037 -0.151 0.000 0.705 250 A CB 0.156 18.826 19.000 -0.550 0.000 1.279 250 A HN 2.101 nan 8.150 nan 0.000 0.404 251 T N -0.646 113.871 114.554 -0.062 0.000 2.849 251 T HA 0.392 4.741 4.350 -0.001 0.000 0.284 251 T C 0.968 175.666 174.700 -0.003 0.000 1.004 251 T CA 0.188 62.288 62.100 0.000 0.000 1.021 251 T CB 0.412 69.305 68.868 0.041 0.000 1.013 251 T HN 0.796 nan 8.240 nan 0.000 0.527 252 Y N 1.155 121.435 120.300 -0.032 0.000 2.165 252 Y HA -0.113 4.436 4.550 -0.001 0.000 0.286 252 Y C 2.529 178.455 175.900 0.042 0.000 1.155 252 Y CA 1.974 60.076 58.100 0.003 0.000 1.164 252 Y CB -0.286 38.195 38.460 0.034 0.000 0.978 252 Y HN 0.696 nan 8.280 nan 0.000 0.513 253 E N 0.006 120.287 120.200 0.135 0.000 2.209 253 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 253 E C 2.033 178.638 176.600 0.007 0.000 0.993 253 E CA 1.382 57.833 56.400 0.085 0.000 0.819 253 E CB -0.255 29.501 29.700 0.093 0.000 0.745 253 E HN 0.659 nan 8.360 nan 0.000 0.477 254 Q N -0.312 119.480 119.800 -0.014 0.000 2.163 254 Q HA 0.064 4.404 4.340 -0.001 0.000 0.198 254 Q C 2.282 178.286 176.000 0.006 0.000 0.954 254 Q CA 0.377 56.187 55.803 0.012 0.000 0.851 254 Q CB 0.153 28.916 28.738 0.041 0.000 0.928 254 Q HN 0.243 nan 8.270 nan 0.000 0.459 255 I N 0.503 120.959 120.570 -0.190 0.000 2.252 255 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 255 I C 2.006 177.978 176.117 -0.241 0.000 1.102 255 I CA 1.141 62.297 61.300 -0.240 0.000 1.385 255 I CB -0.131 37.606 38.000 -0.438 0.000 1.064 255 I HN 0.088 nan 8.210 nan 0.000 0.414 256 K N 0.991 121.219 120.400 -0.288 0.000 2.020 256 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 256 K C 2.268 178.760 176.600 -0.180 0.000 1.050 256 K CA 1.780 57.987 56.287 -0.133 0.000 0.929 256 K CB -0.396 32.142 32.500 0.064 0.000 0.714 256 K HN 0.323 nan 8.250 nan 0.000 0.443 257 A N 1.306 124.050 122.820 -0.126 0.000 1.978 257 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 257 A C 2.318 179.805 177.584 -0.162 0.000 1.170 257 A CA 1.932 53.883 52.037 -0.145 0.000 0.636 257 A CB -0.685 18.277 19.000 -0.063 0.000 0.810 257 A HN 0.378 nan 8.150 nan 0.000 0.448 258 A N -0.447 122.313 122.820 -0.101 0.000 1.855 258 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 258 A C 2.234 179.707 177.584 -0.185 0.000 1.191 258 A CA 1.791 53.766 52.037 -0.104 0.000 0.613 258 A CB -1.044 17.967 19.000 0.017 0.000 0.829 258 A HN 0.432 nan 8.150 nan 0.000 0.442 259 V N 0.607 120.358 119.914 -0.271 0.000 2.255 259 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 259 V C 2.539 178.477 176.094 -0.260 0.000 1.051 259 V CA 2.477 64.589 62.300 -0.313 0.000 1.018 259 V CB -0.877 30.555 31.823 -0.651 0.000 0.641 259 V HN 0.712 nan 8.190 nan 0.000 0.445 260 K N 0.544 120.657 120.400 -0.480 0.000 2.113 260 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 260 K C 2.116 178.535 176.600 -0.300 0.000 1.047 260 K CA 1.729 57.633 56.287 -0.638 0.000 0.928 260 K CB -0.362 31.446 32.500 -1.153 0.000 0.716 260 K HN 0.448 nan 8.250 nan 0.000 0.446 261 A N 0.763 123.438 122.820 -0.241 0.000 1.898 261 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 261 A C 2.314 179.829 177.584 -0.114 0.000 1.181 261 A CA 1.666 53.611 52.037 -0.154 0.000 0.620 261 A CB -0.743 18.176 19.000 -0.136 0.000 0.819 261 A HN 0.483 nan 8.150 nan 0.000 0.442 262 A N -0.082 122.670 122.820 -0.114 0.000 1.898 262 A HA 0.215 4.535 4.320 -0.001 0.000 0.216 262 A C 2.499 180.049 177.584 -0.056 0.000 1.181 262 A CA 1.899 53.887 52.037 -0.082 0.000 0.620 262 A CB -1.061 17.889 19.000 -0.084 0.000 0.819 262 A HN 1.075 nan 8.150 nan 0.000 0.442 263 A N -0.487 122.306 122.820 -0.045 0.000 1.986 263 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 263 A C 1.906 179.489 177.584 -0.002 0.000 1.171 263 A CA 2.023 54.064 52.037 0.007 0.000 0.640 263 A CB -0.429 18.614 19.000 0.072 0.000 0.811 263 A HN 0.604 nan 8.150 nan 0.000 0.451 264 E N -1.547 118.633 120.200 -0.033 0.000 2.385 264 E HA 0.168 4.518 4.350 -0.001 0.000 0.194 264 E C 1.564 178.145 176.600 -0.031 0.000 1.013 264 E CA 0.577 56.960 56.400 -0.029 0.000 0.866 264 E CB 0.097 29.767 29.700 -0.049 0.000 0.832 264 E HN 0.581 nan 8.360 nan 0.000 0.500 265 G N 0.559 109.335 108.800 -0.040 0.000 2.474 265 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.205 265 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.205 265 G C 0.954 175.832 174.900 -0.038 0.000 1.934 265 G CA 0.318 45.395 45.100 -0.039 0.000 0.713 265 G HN 0.236 nan 8.290 nan 0.000 0.773 266 E N 0.208 120.382 120.200 -0.043 0.000 2.077 266 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 266 E C 1.754 178.326 176.600 -0.046 0.000 0.989 266 E CA 1.127 57.501 56.400 -0.043 0.000 0.800 266 E CB -0.159 29.514 29.700 -0.045 0.000 0.746 266 E HN 0.248 nan 8.360 nan 0.000 0.452 267 M N 1.139 120.713 119.600 -0.044 0.000 2.571 267 M HA 0.182 4.662 4.480 -0.001 0.000 0.235 267 M C 0.256 176.540 176.300 -0.027 0.000 1.216 267 M CA 0.160 55.435 55.300 -0.041 0.000 0.979 267 M CB -0.300 32.279 32.600 -0.035 0.000 1.616 267 M HN 0.000 nan 8.290 nan 0.000 0.469 268 K N 0.961 121.345 120.400 -0.027 0.000 2.412 268 K HA 0.267 4.587 4.320 -0.001 0.000 0.284 268 K C 1.022 177.611 176.600 -0.019 0.000 1.046 268 K CA 0.950 57.229 56.287 -0.013 0.000 0.999 268 K CB 0.369 32.860 32.500 -0.015 0.000 0.941 268 K HN 0.595 nan 8.250 nan 0.000 0.474 269 G N 2.152 110.951 108.800 -0.002 0.000 2.176 269 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.232 269 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.232 269 G C 0.426 175.316 174.900 -0.017 0.000 0.986 269 G CA 0.190 45.285 45.100 -0.008 0.000 0.643 269 G HN 0.497 nan 8.290 nan 0.000 0.522 270 V N -0.267 119.636 119.914 -0.019 0.000 3.029 270 V HA 0.499 4.618 4.120 -0.001 0.000 0.230 270 V C 0.989 177.090 176.094 0.011 0.000 1.254 270 V CA 0.796 63.080 62.300 -0.028 0.000 1.276 270 V CB 0.633 32.411 31.823 -0.075 0.000 1.080 270 V HN 0.310 nan 8.190 nan 0.000 0.495 271 L N 1.166 122.400 121.223 0.019 0.000 2.296 271 L HA 0.774 5.114 4.340 -0.001 0.000 0.286 271 L C -0.004 176.922 176.870 0.093 0.000 1.023 271 L CA 0.042 54.914 54.840 0.054 0.000 0.812 271 L CB 1.150 43.228 42.059 0.031 0.000 1.223 271 L HN 0.336 nan 8.230 nan 0.000 0.421 272 G N 2.929 111.817 108.800 0.146 0.000 2.568 272 G HA2 0.460 4.419 3.960 -0.001 0.000 0.313 272 G HA3 0.460 4.419 3.960 -0.001 0.000 0.313 272 G C -2.313 172.767 174.900 0.301 0.000 1.227 272 G CA -0.379 44.839 45.100 0.196 0.000 0.979 272 G HN 0.550 nan 8.290 nan 0.000 0.486 273 Y N -0.232 120.171 120.300 0.172 0.000 2.421 273 Y HA 0.666 5.216 4.550 -0.001 0.000 0.339 273 Y C -0.448 175.586 175.900 0.223 0.000 0.996 273 Y CA -0.647 57.590 58.100 0.229 0.000 1.046 273 Y CB 2.629 41.179 38.460 0.150 0.000 1.226 273 Y HN 0.735 nan 8.280 nan 0.000 0.445 274 T N 4.477 118.836 114.554 -0.324 0.000 2.923 274 T HA 0.347 4.697 4.350 -0.001 0.000 0.311 274 T C -0.639 173.874 174.700 -0.310 0.000 1.183 274 T CA -0.510 61.485 62.100 -0.175 0.000 1.020 274 T CB 1.407 70.314 68.868 0.066 0.000 1.165 274 T HN 0.834 nan 8.240 nan 0.000 0.482 275 E N 1.897 122.030 120.200 -0.112 0.000 2.603 275 E HA 0.177 4.527 4.350 -0.001 0.000 0.211 275 E C -0.688 175.917 176.600 0.007 0.000 0.995 275 E CA -0.391 55.987 56.400 -0.037 0.000 0.990 275 E CB 0.609 30.350 29.700 0.069 0.000 1.036 275 E HN 0.522 nan 8.360 nan 0.000 0.475 276 D N 1.150 121.552 120.400 0.004 0.000 2.387 276 D HA 0.088 4.727 4.640 -0.001 0.000 0.251 276 D C -0.210 176.093 176.300 0.005 0.000 1.141 276 D CA -0.237 53.763 54.000 0.001 0.000 0.987 276 D CB 0.869 41.657 40.800 -0.021 0.000 1.116 276 D HN -0.122 nan 8.370 nan 0.000 0.491 277 D N 0.116 120.511 120.400 -0.007 0.000 3.038 277 D HA 0.102 4.742 4.640 -0.001 0.000 0.243 277 D C 0.125 176.411 176.300 -0.022 0.000 1.245 277 D CA -0.168 53.831 54.000 -0.001 0.000 0.871 277 D CB -0.230 40.566 40.800 -0.007 0.000 1.089 277 D HN 0.119 nan 8.370 nan 0.000 0.464 278 V N -1.256 118.640 119.914 -0.031 0.000 3.139 278 V HA 0.386 4.505 4.120 -0.001 0.000 0.307 278 V C 0.596 176.618 176.094 -0.121 0.000 1.095 278 V CA -0.676 61.547 62.300 -0.128 0.000 1.160 278 V CB 0.883 32.610 31.823 -0.159 0.000 1.003 278 V HN 0.096 nan 8.190 nan 0.000 0.489 279 V N 0.022 119.770 119.914 -0.276 0.000 3.141 279 V HA 0.636 4.756 4.120 -0.001 0.000 0.312 279 V C 1.245 177.028 176.094 -0.519 0.000 1.157 279 V CA -0.016 62.133 62.300 -0.251 0.000 1.041 279 V CB 0.837 32.597 31.823 -0.105 0.000 1.071 279 V HN 1.252 nan 8.190 nan 0.000 0.441 280 S N 0.394 115.858 115.700 -0.394 0.000 2.372 280 S HA -0.276 4.194 4.470 -0.001 0.000 0.227 280 S C 1.801 176.295 174.600 -0.177 0.000 1.044 280 S CA 2.379 60.401 58.200 -0.297 0.000 1.050 280 S CB -1.582 61.669 63.200 0.086 0.000 0.901 280 S HN 1.577 nan 8.310 nan 0.000 0.447 281 T N 0.116 114.575 114.554 -0.159 0.000 2.849 281 T HA -0.111 4.238 4.350 -0.001 0.000 0.270 281 T C 1.114 175.676 174.700 -0.230 0.000 1.066 281 T CA 1.373 63.388 62.100 -0.143 0.000 1.130 281 T CB -0.712 68.087 68.868 -0.114 0.000 0.864 281 T HN 0.335 nan 8.240 nan 0.000 0.481 282 D N 0.401 120.557 120.400 -0.406 0.000 2.392 282 D HA 0.044 4.684 4.640 -0.001 0.000 0.228 282 D C 0.347 176.101 176.300 -0.910 0.000 1.003 282 D CA 0.591 54.202 54.000 -0.648 0.000 0.917 282 D CB -0.165 40.128 40.800 -0.845 0.000 0.890 282 D HN 0.510 nan 8.370 nan 0.000 0.532 283 F N -0.383 119.435 119.950 -0.220 0.000 2.746 283 F HA 0.145 4.671 4.527 -0.001 0.000 0.320 283 F C 0.723 176.494 175.800 -0.048 0.000 1.097 283 F CA -0.893 57.025 58.000 -0.136 0.000 1.195 283 F CB -0.070 38.830 39.000 -0.166 0.000 1.056 283 F HN -0.300 nan 8.300 nan 0.000 0.562 284 N N 1.256 119.986 118.700 0.051 0.000 2.423 284 N HA 0.334 5.074 4.740 -0.001 0.000 0.275 284 N C 1.034 176.618 175.510 0.123 0.000 1.283 284 N CA 1.399 54.502 53.050 0.089 0.000 0.932 284 N CB 0.335 38.833 38.487 0.020 0.000 1.185 284 N HN 0.491 nan 8.380 nan 0.000 0.483 285 G N 2.200 111.106 108.800 0.176 0.000 2.179 285 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.220 285 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.220 285 G C 0.039 174.982 174.900 0.071 0.000 0.990 285 G CA 0.105 45.265 45.100 0.101 0.000 0.646 285 G HN 0.708 nan 8.290 nan 0.000 0.517 286 E N 0.515 120.789 120.200 0.124 0.000 2.376 286 E HA 0.461 4.810 4.350 -0.001 0.000 0.266 286 E C 1.216 177.887 176.600 0.118 0.000 1.009 286 E CA 0.560 57.052 56.400 0.152 0.000 0.902 286 E CB 1.376 31.252 29.700 0.294 0.000 0.972 286 E HN 0.417 nan 8.360 nan 0.000 0.439 287 V N 4.590 124.558 119.914 0.091 0.000 2.992 287 V HA 0.030 4.149 4.120 -0.001 0.000 0.250 287 V C 0.254 176.392 176.094 0.075 0.000 1.090 287 V CA 0.256 62.596 62.300 0.065 0.000 1.101 287 V CB 0.297 32.141 31.823 0.035 0.000 0.743 287 V HN 0.812 nan 8.190 nan 0.000 0.468 288 C N 2.103 121.460 119.300 0.096 0.000 2.648 288 C HA 0.184 4.644 4.460 -0.001 0.000 0.415 288 C C 2.271 177.326 174.990 0.109 0.000 1.366 288 C CA 0.595 59.667 59.018 0.090 0.000 1.756 288 C CB 0.255 28.062 27.740 0.111 0.000 2.549 288 C HN 0.721 nan 8.230 nan 0.000 0.597 289 T N -0.298 114.308 114.554 0.087 0.000 3.072 289 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 289 T C 0.602 175.370 174.700 0.112 0.000 1.127 289 T CA 0.633 62.804 62.100 0.119 0.000 1.107 289 T CB 0.058 68.978 68.868 0.087 0.000 0.910 289 T HN 0.600 nan 8.240 nan 0.000 0.513 290 S N 0.378 116.130 115.700 0.085 0.000 2.750 290 S HA 0.536 5.006 4.470 -0.001 0.000 0.276 290 S C -1.250 173.410 174.600 0.100 0.000 1.165 290 S CA -0.732 57.511 58.200 0.072 0.000 1.047 290 S CB 1.319 64.539 63.200 0.033 0.000 1.056 290 S HN 0.176 nan 8.310 nan 0.000 0.481 291 V N 5.989 125.952 119.914 0.082 0.000 2.326 291 V HA 0.454 4.574 4.120 -0.001 0.000 0.281 291 V C -0.143 176.043 176.094 0.153 0.000 1.015 291 V CA -0.774 61.593 62.300 0.111 0.000 0.823 291 V CB 0.656 32.482 31.823 0.004 0.000 1.009 291 V HN 0.867 nan 8.190 nan 0.000 0.436 292 F N 4.215 124.200 119.950 0.058 0.000 2.538 292 F HA 0.240 4.766 4.527 -0.001 0.000 0.371 292 F C 0.624 176.427 175.800 0.005 0.000 1.087 292 F CA 0.179 58.200 58.000 0.034 0.000 1.250 292 F CB 0.582 39.636 39.000 0.090 0.000 1.110 292 F HN 0.530 nan 8.300 nan 0.000 0.570 293 D N 5.766 125.821 120.400 -0.575 0.000 2.485 293 D HA 0.305 4.944 4.640 -0.001 0.000 0.229 293 D C 0.795 176.712 176.300 -0.637 0.000 1.101 293 D CA 0.194 53.988 54.000 -0.343 0.000 0.906 293 D CB 1.232 42.018 40.800 -0.024 0.000 1.019 293 D HN 0.718 nan 8.370 nan 0.000 0.516 294 A N 4.450 126.985 122.820 -0.474 0.000 1.892 294 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 294 A C 1.966 179.597 177.584 0.078 0.000 1.188 294 A CA 1.387 53.385 52.037 -0.064 0.000 0.631 294 A CB -0.200 18.867 19.000 0.112 0.000 0.822 294 A HN 0.536 nan 8.150 nan 0.000 0.447 295 K N -0.770 119.630 120.400 0.000 0.000 2.283 295 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 295 K C 1.990 178.564 176.600 -0.043 0.000 1.048 295 K CA 0.814 57.105 56.287 0.007 0.000 0.948 295 K CB -0.171 32.337 32.500 0.014 0.000 0.742 295 K HN 0.488 nan 8.250 nan 0.000 0.458 296 A N 1.120 123.898 122.820 -0.071 0.000 2.030 296 A HA 0.140 4.460 4.320 -0.001 0.000 0.215 296 A C 1.309 178.811 177.584 -0.136 0.000 1.164 296 A CA 0.499 52.485 52.037 -0.085 0.000 0.697 296 A CB -0.298 18.669 19.000 -0.055 0.000 0.827 296 A HN 0.300 nan 8.150 nan 0.000 0.457 297 G N -0.711 108.004 108.800 -0.142 0.000 2.664 297 G HA2 0.424 4.384 3.960 -0.001 0.000 0.242 297 G HA3 0.424 4.384 3.960 -0.001 0.000 0.242 297 G C -0.347 174.379 174.900 -0.291 0.000 1.225 297 G CA 0.091 45.132 45.100 -0.098 0.000 0.849 297 G HN 0.512 nan 8.290 nan 0.000 0.581 298 I N -0.575 119.856 120.570 -0.232 0.000 2.842 298 I HA 0.601 4.771 4.170 -0.001 0.000 0.297 298 I C -0.916 175.100 176.117 -0.168 0.000 1.380 298 I CA -0.996 60.119 61.300 -0.308 0.000 1.018 298 I CB 2.085 39.961 38.000 -0.206 0.000 1.311 298 I HN 0.755 nan 8.210 nan 0.000 0.439 299 A N 5.193 127.924 122.820 -0.148 0.000 2.365 299 A HA 0.566 4.885 4.320 -0.001 0.000 0.318 299 A C -0.370 177.206 177.584 -0.013 0.000 1.091 299 A CA -0.517 51.498 52.037 -0.037 0.000 0.763 299 A CB 1.716 20.750 19.000 0.057 0.000 1.248 299 A HN 0.739 nan 8.150 nan 0.000 0.442 300 L N 1.183 122.434 121.223 0.046 0.000 2.249 300 L HA 0.243 4.582 4.340 -0.001 0.000 0.207 300 L C 0.365 177.295 176.870 0.100 0.000 1.090 300 L CA 1.881 56.785 54.840 0.108 0.000 0.802 300 L CB -0.721 41.502 42.059 0.273 0.000 0.947 300 L HN 0.987 nan 8.230 nan 0.000 0.453 301 N N -4.426 114.342 118.700 0.113 0.000 3.356 301 N HA 0.081 4.820 4.740 -0.001 0.000 0.246 301 N C -0.439 175.117 175.510 0.077 0.000 1.480 301 N CA -0.351 52.748 53.050 0.082 0.000 0.877 301 N CB -0.385 38.149 38.487 0.077 0.000 1.431 301 N HN -0.248 nan 8.380 nan 0.000 0.500 302 D N -0.930 119.499 120.400 0.049 0.000 2.420 302 D HA -0.016 4.624 4.640 -0.001 0.000 0.233 302 D C -0.254 176.058 176.300 0.019 0.000 1.017 302 D CA 1.045 55.057 54.000 0.021 0.000 0.951 302 D CB -0.512 40.297 40.800 0.014 0.000 0.877 302 D HN 0.514 nan 8.370 nan 0.000 0.528 303 N N -1.377 117.366 118.700 0.071 0.000 2.036 303 N HA 0.054 4.794 4.740 -0.001 0.000 0.228 303 N C -0.809 174.828 175.510 0.212 0.000 1.368 303 N CA -0.272 52.834 53.050 0.093 0.000 0.846 303 N CB 1.118 39.648 38.487 0.072 0.000 1.145 303 N HN -0.110 nan 8.380 nan 0.000 0.502 304 F N 2.456 122.404 119.950 -0.004 0.000 2.496 304 F HA 0.554 5.080 4.527 -0.001 0.000 0.341 304 F C -0.622 175.186 175.800 0.013 0.000 1.134 304 F CA -1.519 56.484 58.000 0.005 0.000 0.968 304 F CB 0.866 39.868 39.000 0.004 0.000 1.205 304 F HN -0.223 nan 8.300 nan 0.000 0.436 305 V N 2.546 122.345 119.914 -0.191 0.000 3.114 305 V HA 0.651 4.770 4.120 -0.001 0.000 0.308 305 V C -1.552 174.409 176.094 -0.221 0.000 1.168 305 V CA -1.072 61.134 62.300 -0.156 0.000 1.015 305 V CB 2.133 33.965 31.823 0.014 0.000 1.050 305 V HN 0.684 nan 8.190 nan 0.000 0.433 306 K N 3.211 123.527 120.400 -0.139 0.000 2.483 306 K HA 0.687 5.007 4.320 -0.001 0.000 0.256 306 K C -1.465 175.128 176.600 -0.012 0.000 0.961 306 K CA -0.678 55.538 56.287 -0.119 0.000 0.873 306 K CB 1.345 33.751 32.500 -0.157 0.000 1.107 306 K HN 0.861 nan 8.250 nan 0.000 0.432 307 L N 4.241 125.476 121.223 0.020 0.000 2.334 307 L HA 0.597 4.937 4.340 -0.001 0.000 0.275 307 L C -0.227 176.609 176.870 -0.057 0.000 1.036 307 L CA -1.301 53.585 54.840 0.077 0.000 0.807 307 L CB 1.668 43.863 42.059 0.227 0.000 1.231 307 L HN 0.391 nan 8.230 nan 0.000 0.438 308 V N 0.287 120.088 119.914 -0.188 0.000 2.656 308 V HA 0.790 4.909 4.120 -0.001 0.000 0.307 308 V C -0.719 175.159 176.094 -0.361 0.000 1.051 308 V CA -0.035 62.089 62.300 -0.293 0.000 0.893 308 V CB 1.987 33.601 31.823 -0.348 0.000 0.999 308 V HN 0.802 nan 8.190 nan 0.000 0.426 309 S N 4.713 120.211 115.700 -0.336 0.000 2.540 309 S HA 0.783 5.252 4.470 -0.001 0.000 0.275 309 S C -1.565 172.840 174.600 -0.325 0.000 1.123 309 S CA -0.583 57.476 58.200 -0.235 0.000 0.907 309 S CB 1.331 64.515 63.200 -0.026 0.000 1.081 309 S HN 0.836 nan 8.310 nan 0.000 0.476 310 W N 3.375 124.555 121.300 -0.200 0.000 2.516 310 W HA 0.671 5.330 4.660 -0.001 0.000 0.343 310 W C -0.769 175.725 176.519 -0.041 0.000 1.094 310 W CA -0.394 56.799 57.345 -0.253 0.000 1.250 310 W CB 1.004 29.899 29.460 -0.942 0.000 1.308 310 W HN 0.643 nan 8.180 nan 0.000 0.588 311 Y N -0.439 119.895 120.300 0.057 0.000 2.442 311 Y HA 0.301 4.850 4.550 -0.001 0.000 0.330 311 Y C -1.154 174.802 175.900 0.094 0.000 1.100 311 Y CA -2.601 55.533 58.100 0.057 0.000 1.034 311 Y CB 0.663 39.153 38.460 0.051 0.000 1.285 311 Y HN 0.361 nan 8.280 nan 0.000 0.440 312 D N 4.038 124.506 120.400 0.114 0.000 2.453 312 D HA 0.068 4.707 4.640 -0.001 0.000 0.223 312 D C 0.707 177.046 176.300 0.066 0.000 1.183 312 D CA -0.058 53.977 54.000 0.059 0.000 0.933 312 D CB 0.264 41.149 40.800 0.142 0.000 1.038 312 D HN 0.779 nan 8.370 nan 0.000 0.513 313 N N 2.937 121.586 118.700 -0.085 0.000 2.405 313 N HA -0.234 4.505 4.740 -0.001 0.000 0.189 313 N C 0.807 176.398 175.510 0.134 0.000 1.021 313 N CA 1.047 54.127 53.050 0.050 0.000 0.891 313 N CB 0.131 38.578 38.487 -0.066 0.000 0.955 313 N HN 0.584 nan 8.380 nan 0.000 0.443 314 E N 0.041 120.316 120.200 0.125 0.000 2.094 314 E HA 0.021 4.370 4.350 -0.001 0.000 0.193 314 E C 1.632 178.307 176.600 0.124 0.000 0.950 314 E CA 1.138 57.627 56.400 0.149 0.000 0.842 314 E CB 0.140 29.966 29.700 0.211 0.000 0.816 314 E HN 0.374 nan 8.360 nan 0.000 0.465 315 T N 0.271 114.871 114.554 0.077 0.000 2.809 315 T HA -0.049 4.301 4.350 -0.001 0.000 0.260 315 T C 1.893 176.642 174.700 0.082 0.000 1.039 315 T CA 0.958 63.069 62.100 0.018 0.000 1.141 315 T CB -0.611 68.240 68.868 -0.029 0.000 0.869 315 T HN 0.265 nan 8.240 nan 0.000 0.437 316 G N 0.555 109.436 108.800 0.134 0.000 2.545 316 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 316 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 316 G C 1.364 176.361 174.900 0.161 0.000 1.218 316 G CA 1.012 46.201 45.100 0.148 0.000 0.787 316 G HN 0.494 nan 8.290 nan 0.000 0.571 317 Y N 1.850 122.215 120.300 0.108 0.000 2.114 317 Y HA -0.194 4.356 4.550 -0.001 0.000 0.282 317 Y C 3.228 179.177 175.900 0.080 0.000 1.165 317 Y CA 2.066 60.229 58.100 0.105 0.000 1.148 317 Y CB -0.278 38.260 38.460 0.130 0.000 0.972 317 Y HN 0.231 nan 8.280 nan 0.000 0.504 318 S N 0.350 116.165 115.700 0.192 0.000 2.383 318 S HA -0.200 4.269 4.470 -0.001 0.000 0.229 318 S C 1.750 176.348 174.600 -0.003 0.000 1.030 318 S CA 1.317 59.571 58.200 0.090 0.000 1.002 318 S CB -0.356 62.901 63.200 0.094 0.000 0.829 318 S HN 0.566 nan 8.310 nan 0.000 0.467 319 N N 0.736 119.436 118.700 -0.001 0.000 2.216 319 N HA -0.000 4.739 4.740 -0.001 0.000 0.183 319 N C 1.518 177.005 175.510 -0.038 0.000 1.017 319 N CA 0.763 53.803 53.050 -0.017 0.000 0.861 319 N CB -0.038 38.446 38.487 -0.005 0.000 0.986 319 N HN 0.211 nan 8.380 nan 0.000 0.428 320 K N 1.069 121.427 120.400 -0.070 0.000 2.057 320 K HA 0.031 4.350 4.320 -0.001 0.000 0.206 320 K C 2.148 178.709 176.600 -0.066 0.000 1.050 320 K CA 0.325 56.567 56.287 -0.074 0.000 0.935 320 K CB -0.964 31.467 32.500 -0.114 0.000 0.715 320 K HN -0.029 nan 8.250 nan 0.000 0.439 321 V N 1.860 121.646 119.914 -0.213 0.000 2.324 321 V HA -0.250 3.869 4.120 -0.001 0.000 0.250 321 V C 2.389 178.442 176.094 -0.068 0.000 1.060 321 V CA 1.608 63.803 62.300 -0.176 0.000 1.042 321 V CB -0.459 31.255 31.823 -0.181 0.000 0.650 321 V HN 0.182 nan 8.190 nan 0.000 0.450 322 L N -0.502 120.692 121.223 -0.049 0.000 2.141 322 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 322 L C 2.306 179.172 176.870 -0.008 0.000 1.094 322 L CA 1.368 56.187 54.840 -0.035 0.000 0.763 322 L CB -0.598 41.441 42.059 -0.033 0.000 0.908 322 L HN 0.351 nan 8.230 nan 0.000 0.437 323 D N -0.221 120.203 120.400 0.041 0.000 2.117 323 D HA -0.177 4.463 4.640 -0.001 0.000 0.198 323 D C 2.070 178.485 176.300 0.191 0.000 0.982 323 D CA 1.021 55.097 54.000 0.127 0.000 0.828 323 D CB -0.094 40.800 40.800 0.158 0.000 0.967 323 D HN 0.127 nan 8.370 nan 0.000 0.464 324 L N 1.005 122.325 121.223 0.162 0.000 2.131 324 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 324 L C 2.086 178.797 176.870 -0.264 0.000 1.092 324 L CA 1.183 55.920 54.840 -0.172 0.000 0.759 324 L CB -0.463 41.498 42.059 -0.164 0.000 0.903 324 L HN -0.009 nan 8.230 nan 0.000 0.435 325 I N -0.779 119.700 120.570 -0.152 0.000 2.252 325 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 325 I C 2.536 178.565 176.117 -0.146 0.000 1.102 325 I CA 1.107 62.305 61.300 -0.170 0.000 1.385 325 I CB -0.606 37.321 38.000 -0.121 0.000 1.064 325 I HN 0.306 nan 8.210 nan 0.000 0.414 326 A N -0.011 122.764 122.820 -0.076 0.000 1.930 326 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 326 A C 2.253 179.825 177.584 -0.020 0.000 1.175 326 A CA 1.842 53.855 52.037 -0.041 0.000 0.627 326 A CB -0.823 18.172 19.000 -0.008 0.000 0.815 326 A HN 0.479 nan 8.150 nan 0.000 0.443 327 H N 1.210 120.170 119.070 -0.183 0.000 2.293 327 H HA -0.089 4.466 4.556 -0.001 0.000 0.300 327 H C 1.750 176.867 175.328 -0.353 0.000 1.082 327 H CA 1.645 57.543 56.048 -0.249 0.000 1.308 327 H CB -0.526 28.994 29.762 -0.403 0.000 1.375 327 H HN 0.545 nan 8.280 nan 0.000 0.495 328 I N -0.505 119.683 120.570 -0.636 0.000 3.456 328 I HA 0.109 4.279 4.170 -0.001 0.000 0.291 328 I C -0.343 175.617 176.117 -0.262 0.000 1.307 328 I CA 0.269 61.094 61.300 -0.791 0.000 1.333 328 I CB -0.121 37.208 38.000 -1.119 0.000 1.032 328 I HN -0.027 nan 8.210 nan 0.000 0.506 329 S N 2.919 118.529 115.700 -0.151 0.000 2.433 329 S HA 0.414 4.883 4.470 -0.001 0.000 0.310 329 S C -0.280 174.306 174.600 -0.024 0.000 1.097 329 S CA -0.664 57.492 58.200 -0.074 0.000 1.103 329 S CB 1.320 64.473 63.200 -0.078 0.000 0.992 329 S HN 0.427 nan 8.310 nan 0.000 0.469 330 K N 0.000 120.394 120.400 -0.010 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 330 K CA 0.000 56.287 56.287 0.001 0.000 0.838 330 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543