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 3hl6_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIETIVNEFE TRAGTLLRYY TGLLERSKVQ PCCFKLYNDP FDMVYVMMNS DATA SEQUENCE KLFSHVYIKD CKVRQSFELA SPKHTEGLIR SIEGHYVGYE LHDGKQLSIS DATA SEQUENCE DMMASQLFED EYFMYGLQTY XXXXXXXXXX XXXXXXXXXX XXXXQSSNTD DATA SEQUENCE VIANIEMLYQ LATGINEPVP ELVEGLKLVT EFVQDENATQ EDYKALERKL DATA SEQUENCE NDLKASYYSL SKL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.351 176.300 0.085 0.000 2.045 2 D CA 0.000 54.041 54.000 0.068 0.000 0.868 2 D CB 0.000 40.838 40.800 0.064 0.000 0.688 3 I N 1.932 122.551 120.570 0.081 0.000 2.464 3 I HA 0.179 4.353 4.170 0.006 0.000 0.277 3 I C 0.296 176.480 176.117 0.112 0.000 1.040 3 I CA -0.455 60.906 61.300 0.102 0.000 1.153 3 I CB 1.452 39.494 38.000 0.071 0.000 1.274 3 I HN -0.288 nan 8.210 nan 0.000 0.469 4 E N 3.864 124.150 120.200 0.144 0.000 2.413 4 E HA 0.122 4.476 4.350 0.006 0.000 0.263 4 E C -0.392 176.301 176.600 0.154 0.000 1.015 4 E CA 0.393 56.868 56.400 0.126 0.000 0.916 4 E CB 0.843 30.608 29.700 0.109 0.000 0.947 4 E HN 0.392 nan 8.360 nan 0.000 0.440 5 T N 3.929 118.545 114.554 0.103 0.000 2.779 5 T HA 0.395 4.749 4.350 0.006 0.000 0.280 5 T C -0.310 174.423 174.700 0.055 0.000 0.987 5 T CA -0.653 61.516 62.100 0.116 0.000 0.966 5 T CB 0.520 69.461 68.868 0.122 0.000 0.933 5 T HN 0.196 nan 8.240 nan 0.000 0.442 6 I N 3.046 123.637 120.570 0.034 0.000 2.648 6 I HA 0.496 4.670 4.170 0.006 0.000 0.304 6 I C 0.031 176.147 176.117 -0.002 0.000 1.009 6 I CA -1.201 60.048 61.300 -0.084 0.000 1.114 6 I CB 1.931 39.697 38.000 -0.390 0.000 1.293 6 I HN 0.293 nan 8.210 nan 0.000 0.449 7 V N 4.566 124.469 119.914 -0.018 0.000 2.472 7 V HA 0.290 4.414 4.120 0.006 0.000 0.290 7 V C 0.166 176.291 176.094 0.052 0.000 1.037 7 V CA -1.022 61.298 62.300 0.034 0.000 0.908 7 V CB 1.379 33.170 31.823 -0.052 0.000 0.985 7 V HN 0.641 nan 8.190 nan 0.000 0.454 8 N N 3.796 122.559 118.700 0.104 0.000 2.301 8 N HA -0.035 4.709 4.740 0.006 0.000 0.267 8 N C 0.751 176.303 175.510 0.069 0.000 1.304 8 N CA 0.483 53.599 53.050 0.110 0.000 0.851 8 N CB 0.509 39.067 38.487 0.119 0.000 1.070 8 N HN 0.706 nan 8.380 nan 0.000 0.483 9 E N 0.795 121.053 120.200 0.097 0.000 2.498 9 E HA 0.171 4.525 4.350 0.006 0.000 0.203 9 E C -0.474 175.853 176.600 -0.456 0.000 1.013 9 E CA 0.251 56.570 56.400 -0.135 0.000 0.927 9 E CB 0.412 30.043 29.700 -0.115 0.000 1.012 9 E HN 0.429 nan 8.360 nan 0.000 0.482 10 F N -0.278 119.703 119.950 0.053 0.000 2.650 10 F HA 0.174 4.704 4.527 0.006 0.000 0.320 10 F C 1.292 177.111 175.800 0.033 0.000 1.091 10 F CA -1.042 56.986 58.000 0.047 0.000 0.962 10 F CB 1.308 40.337 39.000 0.049 0.000 1.363 10 F HN -0.238 nan 8.300 nan 0.000 0.482 11 E N 0.113 120.448 120.200 0.226 0.000 2.331 11 E HA -0.097 4.256 4.350 0.006 0.000 0.199 11 E C -0.062 176.527 176.600 -0.018 0.000 1.008 11 E CA 1.275 57.744 56.400 0.116 0.000 0.843 11 E CB 0.098 29.908 29.700 0.184 0.000 0.761 11 E HN 0.617 nan 8.360 nan 0.000 0.507 12 T N -3.458 111.099 114.554 0.006 0.000 2.900 12 T HA 0.416 4.769 4.350 0.006 0.000 0.295 12 T C 0.371 175.076 174.700 0.008 0.000 1.044 12 T CA -0.975 61.048 62.100 -0.129 0.000 0.995 12 T CB 1.796 70.513 68.868 -0.252 0.000 1.072 12 T HN -0.037 nan 8.240 nan 0.000 0.473 13 R N 0.917 121.419 120.500 0.004 0.000 2.092 13 R HA 0.057 4.400 4.340 0.006 0.000 0.231 13 R C 2.706 179.011 176.300 0.009 0.000 1.119 13 R CA 1.213 57.339 56.100 0.045 0.000 0.970 13 R CB -0.725 29.623 30.300 0.079 0.000 0.864 13 R HN 0.829 nan 8.270 nan 0.000 0.440 14 A N 1.040 123.847 122.820 -0.022 0.000 1.927 14 A HA -0.177 4.147 4.320 0.006 0.000 0.220 14 A C 2.377 179.913 177.584 -0.081 0.000 1.185 14 A CA 2.051 54.064 52.037 -0.039 0.000 0.639 14 A CB -1.328 17.649 19.000 -0.039 0.000 0.820 14 A HN 0.486 nan 8.150 nan 0.000 0.451 15 G N -1.481 107.241 108.800 -0.130 0.000 2.421 15 G HA2 -0.161 3.803 3.960 0.006 0.000 0.216 15 G HA3 -0.161 3.803 3.960 0.006 0.000 0.216 15 G C 1.598 176.246 174.900 -0.420 0.000 1.171 15 G CA 1.687 46.565 45.100 -0.370 0.000 0.775 15 G HN 0.446 nan 8.290 nan 0.000 0.543 16 T N 1.646 116.183 114.554 -0.027 0.000 2.737 16 T HA -0.036 4.318 4.350 0.006 0.000 0.265 16 T C 2.364 177.187 174.700 0.205 0.000 1.038 16 T CA 0.666 62.922 62.100 0.260 0.000 1.144 16 T CB -0.198 68.849 68.868 0.300 0.000 0.866 16 T HN -0.025 nan 8.240 nan 0.000 0.434 17 L N 0.642 121.908 121.223 0.071 0.000 2.021 17 L HA -0.102 4.242 4.340 0.006 0.000 0.215 17 L C 2.405 179.361 176.870 0.143 0.000 1.074 17 L CA 1.734 56.615 54.840 0.069 0.000 0.760 17 L CB -1.395 40.642 42.059 -0.037 0.000 0.889 17 L HN 0.315 nan 8.230 nan 0.000 0.433 18 L N -1.016 120.236 121.223 0.049 0.000 2.109 18 L HA -0.158 4.185 4.340 0.006 0.000 0.207 18 L C 2.779 179.691 176.870 0.070 0.000 1.086 18 L CA 0.947 55.830 54.840 0.072 0.000 0.760 18 L CB -0.383 41.657 42.059 -0.032 0.000 0.910 18 L HN 0.225 nan 8.230 nan 0.000 0.437 19 R N -1.100 119.400 120.500 -0.001 0.000 2.120 19 R HA -0.202 4.142 4.340 0.006 0.000 0.234 19 R C 2.069 178.288 176.300 -0.135 0.000 1.123 19 R CA 1.620 57.694 56.100 -0.043 0.000 0.975 19 R CB -0.158 30.166 30.300 0.039 0.000 0.866 19 R HN 0.319 nan 8.270 nan 0.000 0.446 20 Y N -1.379 118.932 120.300 0.018 0.000 2.397 20 Y HA -0.115 4.439 4.550 0.007 0.000 0.292 20 Y C 1.948 177.862 175.900 0.023 0.000 1.115 20 Y CA 1.139 59.212 58.100 -0.044 0.000 1.208 20 Y CB -0.309 38.034 38.460 -0.196 0.000 1.046 20 Y HN 0.108 nan 8.280 nan 0.000 0.552 21 Y N 0.660 121.032 120.300 0.120 0.000 2.097 21 Y HA -0.346 4.208 4.550 0.006 0.000 0.282 21 Y C 2.758 178.680 175.900 0.037 0.000 1.152 21 Y CA 2.187 60.347 58.100 0.100 0.000 1.136 21 Y CB -0.406 38.102 38.460 0.079 0.000 0.975 21 Y HN 0.157 nan 8.280 nan 0.000 0.498 22 T N -2.126 112.298 114.554 -0.216 0.000 3.043 22 T HA 0.051 4.404 4.350 0.006 0.000 0.263 22 T C 1.962 176.526 174.700 -0.226 0.000 1.094 22 T CA 0.844 62.747 62.100 -0.330 0.000 1.127 22 T CB -0.768 68.007 68.868 -0.156 0.000 0.905 22 T HN 0.427 nan 8.240 nan 0.000 0.490 23 G N 1.542 110.231 108.800 -0.185 0.000 2.408 23 G HA2 0.070 4.033 3.960 0.006 0.000 0.217 23 G HA3 0.070 4.033 3.960 0.006 0.000 0.217 23 G C 1.294 176.114 174.900 -0.132 0.000 1.150 23 G CA 0.449 45.440 45.100 -0.182 0.000 0.776 23 G HN 0.563 nan 8.290 nan 0.000 0.542 24 L N 0.539 121.703 121.223 -0.099 0.000 2.653 24 L HA 0.364 4.708 4.340 0.006 0.000 0.231 24 L C 2.171 179.008 176.870 -0.055 0.000 1.153 24 L CA -0.374 54.444 54.840 -0.036 0.000 0.933 24 L CB 0.162 42.249 42.059 0.047 0.000 1.175 24 L HN 0.122 nan 8.230 nan 0.000 0.473 25 L N 0.138 121.270 121.223 -0.152 0.000 2.012 25 L HA -0.255 4.088 4.340 0.006 0.000 0.210 25 L C 2.565 179.396 176.870 -0.065 0.000 1.073 25 L CA 1.674 56.414 54.840 -0.166 0.000 0.748 25 L CB -0.151 41.752 42.059 -0.261 0.000 0.891 25 L HN 0.442 nan 8.230 nan 0.000 0.431 26 E N -0.007 120.158 120.200 -0.059 0.000 2.048 26 E HA -0.305 4.048 4.350 0.006 0.000 0.202 26 E C 2.365 178.964 176.600 -0.002 0.000 1.021 26 E CA 1.590 57.973 56.400 -0.028 0.000 0.825 26 E CB -0.021 29.659 29.700 -0.034 0.000 0.756 26 E HN 0.282 nan 8.360 nan 0.000 0.454 27 R N -0.091 120.412 120.500 0.006 0.000 2.115 27 R HA -0.095 4.249 4.340 0.006 0.000 0.230 27 R C 2.651 178.981 176.300 0.049 0.000 1.111 27 R CA 1.330 57.446 56.100 0.027 0.000 0.976 27 R CB -0.164 30.155 30.300 0.033 0.000 0.870 27 R HN 0.247 nan 8.270 nan 0.000 0.445 28 S N 0.336 116.073 115.700 0.062 0.000 2.423 28 S HA -0.097 4.376 4.470 0.006 0.000 0.231 28 S C 1.613 176.267 174.600 0.089 0.000 1.014 28 S CA 0.802 59.061 58.200 0.099 0.000 0.965 28 S CB 0.031 63.310 63.200 0.131 0.000 0.785 28 S HN 0.264 nan 8.310 nan 0.000 0.495 29 K N 0.599 121.037 120.400 0.064 0.000 2.031 29 K HA 0.138 4.462 4.320 0.006 0.000 0.205 29 K C 1.783 178.412 176.600 0.048 0.000 1.049 29 K CA 1.220 57.541 56.287 0.056 0.000 0.939 29 K CB -0.342 32.181 32.500 0.040 0.000 0.717 29 K HN 0.219 nan 8.250 nan 0.000 0.438 30 V N 0.542 120.480 119.914 0.040 0.000 3.573 30 V HA -0.060 4.064 4.120 0.006 0.000 0.270 30 V C -0.150 175.968 176.094 0.041 0.000 1.221 30 V CA 0.585 62.906 62.300 0.035 0.000 1.163 30 V CB -0.197 31.642 31.823 0.026 0.000 0.847 30 V HN 0.321 nan 8.190 nan 0.000 0.468 31 Q N -0.725 119.107 119.800 0.053 0.000 2.503 31 Q HA 0.346 4.690 4.340 0.006 0.000 0.268 31 Q C -3.044 173.006 176.000 0.082 0.000 0.982 31 Q CA -1.128 54.711 55.803 0.061 0.000 0.907 31 Q CB 2.393 31.166 28.738 0.058 0.000 1.467 31 Q HN -0.043 nan 8.270 nan 0.000 0.394 32 P HA 0.250 nan 4.420 nan 0.000 0.272 32 P C -0.837 176.543 177.300 0.132 0.000 1.254 32 P CA -0.343 62.822 63.100 0.108 0.000 0.795 32 P CB 0.607 32.357 31.700 0.083 0.000 1.022 33 C N 0.293 119.699 119.300 0.176 0.000 2.989 33 C HA 0.479 4.942 4.460 0.006 0.000 0.397 33 C C -0.936 174.242 174.990 0.314 0.000 1.022 33 C CA -0.172 58.988 59.018 0.236 0.000 1.232 33 C CB 0.159 28.057 27.740 0.262 0.000 1.638 33 C HN 0.691 nan 8.230 nan 0.000 0.534 34 C N 5.494 125.007 119.300 0.356 0.000 2.880 34 C HA 0.994 5.458 4.460 0.006 0.000 0.320 34 C C -1.149 174.107 174.990 0.443 0.000 1.176 34 C CA -0.280 58.923 59.018 0.310 0.000 1.390 34 C CB 0.805 28.651 27.740 0.177 0.000 1.846 34 C HN 0.968 nan 8.230 nan 0.000 0.478 35 F N 2.004 122.038 119.950 0.141 0.000 3.031 35 F HA 0.701 5.232 4.527 0.007 0.000 0.326 35 F C -1.659 174.265 175.800 0.208 0.000 1.143 35 F CA -1.065 57.006 58.000 0.120 0.000 0.871 35 F CB 0.798 39.828 39.000 0.051 0.000 1.377 35 F HN 0.452 nan 8.300 nan 0.000 0.462 36 K N 1.288 121.915 120.400 0.378 0.000 2.523 36 K HA 0.617 4.941 4.320 0.006 0.000 0.257 36 K C -1.885 174.897 176.600 0.303 0.000 0.932 36 K CA -0.785 55.677 56.287 0.290 0.000 0.812 36 K CB 2.819 35.410 32.500 0.152 0.000 1.326 36 K HN 0.720 nan 8.250 nan 0.000 0.433 37 L N 3.223 124.621 121.223 0.292 0.000 2.276 37 L HA 0.291 4.634 4.340 0.006 0.000 0.286 37 L C -0.057 176.924 176.870 0.185 0.000 1.061 37 L CA -0.844 54.120 54.840 0.206 0.000 0.807 37 L CB 0.234 42.401 42.059 0.179 0.000 1.177 37 L HN 0.573 nan 8.230 nan 0.000 0.429 38 Y N 5.504 125.840 120.300 0.059 0.000 2.804 38 Y HA -0.195 4.360 4.550 0.008 0.000 0.338 38 Y C 1.144 177.070 175.900 0.043 0.000 1.252 38 Y CA 0.718 58.842 58.100 0.039 0.000 1.576 38 Y CB -0.154 38.319 38.460 0.022 0.000 1.223 38 Y HN 0.721 nan 8.280 nan 0.000 0.536 39 N N 2.546 121.003 118.700 -0.404 0.000 2.800 39 N HA -0.287 4.457 4.740 0.006 0.000 0.250 39 N C -0.870 174.575 175.510 -0.109 0.000 1.078 39 N CA 1.195 54.035 53.050 -0.350 0.000 0.804 39 N CB -1.350 36.864 38.487 -0.456 0.000 1.135 39 N HN 0.787 nan 8.380 nan 0.000 0.565 40 D N 1.138 121.531 120.400 -0.010 0.000 2.661 40 D HA -0.061 4.583 4.640 0.006 0.000 0.244 40 D C -0.907 175.402 176.300 0.015 0.000 1.196 40 D CA -0.592 53.450 54.000 0.070 0.000 0.881 40 D CB 0.689 41.574 40.800 0.141 0.000 1.141 40 D HN 0.268 nan 8.370 nan 0.000 0.530 41 P HA -0.066 nan 4.420 nan 0.000 0.234 41 P C 0.708 177.828 177.300 -0.300 0.000 1.167 41 P CA 0.644 63.636 63.100 -0.181 0.000 0.763 41 P CB 0.025 31.567 31.700 -0.263 0.000 0.835 42 F N -0.794 119.129 119.950 -0.046 0.000 2.706 42 F HA 0.209 4.739 4.527 0.006 0.000 0.308 42 F C 0.862 176.620 175.800 -0.069 0.000 1.095 42 F CA -0.138 57.814 58.000 -0.079 0.000 1.244 42 F CB -0.047 38.873 39.000 -0.133 0.000 1.063 42 F HN -0.161 nan 8.300 nan 0.000 0.582 43 D N 1.407 121.869 120.400 0.104 0.000 2.772 43 D HA -0.206 4.438 4.640 0.006 0.000 0.233 43 D C -0.037 176.275 176.300 0.020 0.000 1.143 43 D CA 0.496 54.530 54.000 0.057 0.000 0.700 43 D CB -0.909 39.940 40.800 0.081 0.000 1.076 43 D HN 0.192 nan 8.370 nan 0.000 0.430 44 M N 0.023 119.582 119.600 -0.068 0.000 2.238 44 M HA 0.128 4.612 4.480 0.006 0.000 0.350 44 M C 0.714 176.731 176.300 -0.471 0.000 1.321 44 M CA -0.028 55.067 55.300 -0.341 0.000 1.097 44 M CB 1.084 33.299 32.600 -0.643 0.000 1.713 44 M HN -0.227 nan 8.290 nan 0.000 0.455 45 V N 4.385 123.993 119.914 -0.509 0.000 2.546 45 V HA 0.232 4.356 4.120 0.006 0.000 0.284 45 V C -0.739 174.925 176.094 -0.716 0.000 1.050 45 V CA -0.304 61.679 62.300 -0.529 0.000 0.981 45 V CB 0.534 32.109 31.823 -0.414 0.000 0.990 45 V HN 0.567 nan 8.190 nan 0.000 0.474 46 Y N 2.646 122.693 120.300 -0.422 0.000 2.364 46 Y HA 0.669 5.224 4.550 0.008 0.000 0.340 46 Y C -0.135 175.534 175.900 -0.386 0.000 0.975 46 Y CA -0.879 56.918 58.100 -0.505 0.000 1.089 46 Y CB 2.199 40.020 38.460 -1.065 0.000 1.192 46 Y HN 0.348 nan 8.280 nan 0.000 0.454 47 V N 4.755 124.712 119.914 0.071 0.000 2.483 47 V HA 0.396 4.520 4.120 0.006 0.000 0.297 47 V C -0.312 175.980 176.094 0.330 0.000 1.027 47 V CA -1.029 61.382 62.300 0.186 0.000 0.855 47 V CB 1.637 33.568 31.823 0.180 0.000 0.995 47 V HN 0.766 nan 8.190 nan 0.000 0.424 48 M N 5.815 125.634 119.600 0.365 0.000 2.113 48 M HA 0.630 5.114 4.480 0.006 0.000 0.352 48 M C -0.700 175.786 176.300 0.311 0.000 1.170 48 M CA -0.132 55.398 55.300 0.384 0.000 1.053 48 M CB 1.352 34.190 32.600 0.397 0.000 1.601 48 M HN 0.754 nan 8.290 nan 0.000 0.459 49 M N 5.413 125.220 119.600 0.343 0.000 2.221 49 M HA 0.312 4.795 4.480 0.006 0.000 0.259 49 M C -0.990 175.473 176.300 0.271 0.000 1.001 49 M CA 0.170 55.624 55.300 0.256 0.000 1.009 49 M CB 1.028 33.738 32.600 0.183 0.000 1.939 49 M HN 0.736 nan 8.290 nan 0.000 0.477 50 N N 3.155 121.965 118.700 0.184 0.000 2.783 50 N HA -0.171 4.572 4.740 0.006 0.000 0.247 50 N C 0.026 175.638 175.510 0.170 0.000 1.089 50 N CA 1.564 54.708 53.050 0.156 0.000 0.690 50 N CB -1.336 37.243 38.487 0.153 0.000 0.991 50 N HN 1.409 nan 8.380 nan 0.000 0.552 51 S N -3.841 111.957 115.700 0.164 0.000 2.929 51 S HA -0.287 4.186 4.470 0.006 0.000 0.271 51 S C 0.077 174.838 174.600 0.267 0.000 1.295 51 S CA 1.882 60.172 58.200 0.150 0.000 1.277 51 S CB -1.346 61.913 63.200 0.098 0.000 1.557 51 S HN 0.644 nan 8.310 nan 0.000 0.666 52 K N 0.221 120.781 120.400 0.267 0.000 2.221 52 K HA 0.820 5.144 4.320 0.006 0.000 0.243 52 K C -0.783 175.888 176.600 0.119 0.000 0.968 52 K CA -0.897 55.470 56.287 0.133 0.000 0.846 52 K CB 1.557 33.971 32.500 -0.143 0.000 1.141 52 K HN 0.193 nan 8.250 nan 0.000 0.434 53 L N 2.307 123.423 121.223 -0.180 0.000 2.305 53 L HA 0.520 4.864 4.340 0.006 0.000 0.284 53 L C -1.675 175.031 176.870 -0.274 0.000 1.013 53 L CA -0.074 54.724 54.840 -0.070 0.000 0.819 53 L CB 0.363 42.357 42.059 -0.109 0.000 1.227 53 L HN 0.479 nan 8.230 nan 0.000 0.417 54 F N 2.595 122.593 119.950 0.080 0.000 2.575 54 F HA 0.777 5.308 4.527 0.006 0.000 0.330 54 F C 0.478 176.312 175.800 0.057 0.000 1.056 54 F CA -0.547 57.483 58.000 0.049 0.000 0.964 54 F CB 2.213 41.229 39.000 0.026 0.000 1.258 54 F HN 0.486 nan 8.300 nan 0.000 0.484 55 S N -0.023 115.811 115.700 0.223 0.000 2.618 55 S HA 0.669 5.143 4.470 0.006 0.000 0.277 55 S C -1.821 172.881 174.600 0.170 0.000 1.138 55 S CA -0.535 57.697 58.200 0.054 0.000 0.844 55 S CB 1.395 64.612 63.200 0.029 0.000 1.127 55 S HN 0.854 nan 8.310 nan 0.000 0.474 56 H N -0.352 118.777 119.070 0.099 0.000 3.079 56 H HA 0.502 5.061 4.556 0.005 0.000 0.356 56 H C -1.527 173.948 175.328 0.245 0.000 1.221 56 H CA -0.704 55.520 56.048 0.293 0.000 1.185 56 H CB 0.180 30.048 29.762 0.177 0.000 1.882 56 H HN 0.437 nan 8.280 nan 0.000 0.543 57 V N 2.647 122.806 119.914 0.409 0.000 2.655 57 V HA -0.106 4.018 4.120 0.006 0.000 0.300 57 V C 0.119 176.352 176.094 0.232 0.000 1.044 57 V CA -0.099 62.320 62.300 0.198 0.000 1.095 57 V CB -0.213 31.698 31.823 0.147 0.000 0.952 57 V HN 0.710 nan 8.190 nan 0.000 0.485 58 Y N 5.990 126.327 120.300 0.062 0.000 2.677 58 Y HA 0.146 4.699 4.550 0.006 0.000 0.335 58 Y C 0.610 176.567 175.900 0.095 0.000 1.162 58 Y CA 0.272 58.423 58.100 0.085 0.000 1.483 58 Y CB 0.118 38.595 38.460 0.029 0.000 1.209 58 Y HN 0.573 nan 8.280 nan 0.000 0.528 59 I N 3.084 123.357 120.570 -0.494 0.000 4.412 59 I HA 0.092 4.266 4.170 0.006 0.000 0.236 59 I C 0.635 176.286 176.117 -0.776 0.000 1.046 59 I CA -0.462 60.548 61.300 -0.482 0.000 1.677 59 I CB -0.128 37.768 38.000 -0.173 0.000 1.542 59 I HN 0.383 nan 8.210 nan 0.000 0.459 60 K N 0.453 120.564 120.400 -0.481 0.000 3.548 60 K HA -0.212 4.112 4.320 0.006 0.000 0.296 60 K C 0.821 177.331 176.600 -0.150 0.000 1.324 60 K CA 1.176 57.255 56.287 -0.346 0.000 0.976 60 K CB -1.949 30.232 32.500 -0.531 0.000 1.294 60 K HN 0.710 nan 8.250 nan 0.000 0.464 61 D N -0.298 120.019 120.400 -0.139 0.000 2.149 61 D HA -0.036 4.608 4.640 0.006 0.000 0.201 61 D C 0.827 177.088 176.300 -0.065 0.000 0.972 61 D CA 1.033 54.995 54.000 -0.064 0.000 0.835 61 D CB -0.203 40.567 40.800 -0.049 0.000 0.966 61 D HN 0.371 nan 8.370 nan 0.000 0.476 62 C N 1.219 120.463 119.300 -0.093 0.000 2.388 62 C HA 0.513 4.977 4.460 0.006 0.000 0.362 62 C C -0.126 174.812 174.990 -0.087 0.000 1.266 62 C CA -0.989 57.982 59.018 -0.078 0.000 2.028 62 C CB -0.068 27.629 27.740 -0.072 0.000 2.440 62 C HN 0.093 nan 8.230 nan 0.000 0.547 63 K N 4.538 124.895 120.400 -0.072 0.000 2.183 63 K HA 0.431 4.755 4.320 0.006 0.000 0.274 63 K C -0.845 175.692 176.600 -0.105 0.000 1.009 63 K CA -0.301 55.940 56.287 -0.077 0.000 0.888 63 K CB 1.850 34.317 32.500 -0.055 0.000 1.078 63 K HN 0.635 nan 8.250 nan 0.000 0.459 64 V N 5.538 125.360 119.914 -0.154 0.000 2.320 64 V HA 0.130 4.253 4.120 0.006 0.000 0.265 64 V C 1.442 177.401 176.094 -0.224 0.000 1.048 64 V CA -0.302 61.862 62.300 -0.227 0.000 0.865 64 V CB 0.531 32.094 31.823 -0.432 0.000 1.043 64 V HN 0.702 nan 8.190 nan 0.000 0.474 65 R N 3.160 123.560 120.500 -0.167 0.000 2.276 65 R HA 0.078 4.421 4.340 0.006 0.000 0.203 65 R C 0.666 176.844 176.300 -0.203 0.000 1.017 65 R CA 0.310 56.318 56.100 -0.154 0.000 1.010 65 R CB 0.247 30.489 30.300 -0.098 0.000 0.900 65 R HN 0.537 nan 8.270 nan 0.000 0.469 66 Q N 0.846 120.487 119.800 -0.265 0.000 2.290 66 Q HA 0.422 4.766 4.340 0.006 0.000 0.269 66 Q C -1.525 174.076 176.000 -0.666 0.000 1.016 66 Q CA -0.425 55.150 55.803 -0.380 0.000 0.754 66 Q CB 2.248 30.830 28.738 -0.260 0.000 1.247 66 Q HN 0.171 nan 8.270 nan 0.000 0.451 67 S N 2.819 118.071 115.700 -0.747 0.000 2.745 67 S HA 0.858 5.332 4.470 0.006 0.000 0.306 67 S C -1.596 172.493 174.600 -0.852 0.000 1.137 67 S CA -0.429 57.336 58.200 -0.725 0.000 0.900 67 S CB 0.633 63.664 63.200 -0.281 0.000 1.176 67 S HN 0.471 nan 8.310 nan 0.000 0.520 68 F N 1.296 121.251 119.950 0.008 0.000 2.557 68 F HA 0.387 4.917 4.527 0.004 0.000 0.316 68 F C 0.017 175.810 175.800 -0.011 0.000 1.141 68 F CA -0.704 57.236 58.000 -0.100 0.000 0.922 68 F CB 1.493 40.167 39.000 -0.543 0.000 1.194 68 F HN 0.498 nan 8.300 nan 0.000 0.443 69 E N 3.744 124.016 120.200 0.120 0.000 2.257 69 E HA 0.251 4.604 4.350 0.006 0.000 0.278 69 E C 0.020 176.523 176.600 -0.163 0.000 1.049 69 E CA 0.001 56.276 56.400 -0.209 0.000 0.876 69 E CB 0.727 30.266 29.700 -0.269 0.000 1.035 69 E HN 0.815 nan 8.360 nan 0.000 0.419 70 L N 3.162 124.259 121.223 -0.209 0.000 2.470 70 L HA 0.400 4.744 4.340 0.006 0.000 0.219 70 L C 0.559 177.296 176.870 -0.221 0.000 1.071 70 L CA 0.138 54.893 54.840 -0.143 0.000 0.850 70 L CB 0.378 42.401 42.059 -0.059 0.000 1.040 70 L HN 0.522 nan 8.230 nan 0.000 0.475 71 A N -0.574 122.036 122.820 -0.350 0.000 2.601 71 A HA 0.699 5.022 4.320 0.006 0.000 0.291 71 A C -0.961 176.411 177.584 -0.354 0.000 1.075 71 A CA -0.238 51.561 52.037 -0.396 0.000 0.671 71 A CB 1.474 20.059 19.000 -0.691 0.000 1.277 71 A HN 0.018 nan 8.150 nan 0.000 0.417 72 S N -0.265 115.363 115.700 -0.121 0.000 2.638 72 S HA 0.753 5.226 4.470 0.006 0.000 0.274 72 S C -2.661 172.061 174.600 0.204 0.000 1.157 72 S CA -1.196 57.047 58.200 0.073 0.000 0.826 72 S CB 1.403 64.643 63.200 0.066 0.000 1.139 72 S HN 0.271 nan 8.310 nan 0.000 0.474 73 P HA -0.039 nan 4.420 nan 0.000 0.216 73 P C 0.708 178.045 177.300 0.062 0.000 1.150 73 P CA 1.338 64.544 63.100 0.176 0.000 0.843 73 P CB 0.056 31.808 31.700 0.086 0.000 0.787 74 K N -2.084 118.298 120.400 -0.030 0.000 2.444 74 K HA 0.017 4.341 4.320 0.006 0.000 0.193 74 K C 0.109 176.414 176.600 -0.492 0.000 1.024 74 K CA 0.291 56.429 56.287 -0.249 0.000 1.077 74 K CB 0.086 32.391 32.500 -0.325 0.000 0.833 74 K HN 0.265 nan 8.250 nan 0.000 0.517 75 H N -0.220 118.863 119.070 0.021 0.000 2.439 75 H HA 0.074 4.634 4.556 0.006 0.000 0.228 75 H C 0.241 175.544 175.328 -0.042 0.000 1.423 75 H CA -0.047 55.993 56.048 -0.014 0.000 1.386 75 H CB 0.719 30.463 29.762 -0.031 0.000 1.641 75 H HN 0.103 nan 8.280 nan 0.000 0.508 76 T N -2.760 111.823 114.554 0.048 0.000 3.086 76 T HA -0.066 4.287 4.350 0.006 0.000 0.250 76 T C 1.640 176.348 174.700 0.014 0.000 1.074 76 T CA -0.088 62.020 62.100 0.013 0.000 0.988 76 T CB 0.557 69.460 68.868 0.057 0.000 0.988 76 T HN 0.422 nan 8.240 nan 0.000 0.530 77 E N 2.397 122.621 120.200 0.040 0.000 2.106 77 E HA -0.072 4.282 4.350 0.006 0.000 0.192 77 E C 2.274 178.892 176.600 0.030 0.000 0.984 77 E CA 1.436 57.859 56.400 0.038 0.000 0.806 77 E CB -1.326 28.407 29.700 0.056 0.000 0.750 77 E HN 0.502 nan 8.360 nan 0.000 0.458 78 G N 2.292 111.105 108.800 0.021 0.000 2.556 78 G HA2 -0.287 3.677 3.960 0.006 0.000 0.220 78 G HA3 -0.287 3.677 3.960 0.006 0.000 0.220 78 G C 1.784 176.684 174.900 -0.000 0.000 1.156 78 G CA 1.461 46.561 45.100 -0.001 0.000 0.766 78 G HN 0.262 nan 8.290 nan 0.000 0.583 79 L N -0.058 121.155 121.223 -0.016 0.000 2.095 79 L HA 0.117 4.461 4.340 0.006 0.000 0.204 79 L C 2.876 179.745 176.870 -0.002 0.000 1.080 79 L CA 0.451 55.280 54.840 -0.019 0.000 0.759 79 L CB -0.291 41.741 42.059 -0.045 0.000 0.914 79 L HN 0.217 nan 8.230 nan 0.000 0.439 80 I N -0.510 120.061 120.570 0.003 0.000 2.423 80 I HA -0.302 3.872 4.170 0.006 0.000 0.254 80 I C 2.573 178.710 176.117 0.033 0.000 1.151 80 I CA 1.214 62.521 61.300 0.011 0.000 1.421 80 I CB -0.353 37.654 38.000 0.011 0.000 1.079 80 I HN 0.226 nan 8.210 nan 0.000 0.431 81 R N -0.072 120.458 120.500 0.049 0.000 2.153 81 R HA -0.010 4.334 4.340 0.006 0.000 0.218 81 R C 2.451 178.815 176.300 0.106 0.000 1.072 81 R CA 0.847 56.997 56.100 0.083 0.000 0.990 81 R CB -0.028 30.343 30.300 0.118 0.000 0.889 81 R HN 0.192 nan 8.270 nan 0.000 0.452 82 S N 0.699 116.457 115.700 0.096 0.000 2.428 82 S HA -0.004 4.470 4.470 0.006 0.000 0.230 82 S C 1.790 176.427 174.600 0.061 0.000 1.014 82 S CA 0.720 58.978 58.200 0.097 0.000 0.957 82 S CB 0.006 63.237 63.200 0.052 0.000 0.784 82 S HN 0.215 nan 8.310 nan 0.000 0.499 83 I N 1.555 122.154 120.570 0.048 0.000 2.163 83 I HA -0.186 3.988 4.170 0.006 0.000 0.240 83 I C 2.458 178.671 176.117 0.160 0.000 1.081 83 I CA 1.271 62.619 61.300 0.081 0.000 1.353 83 I CB -0.542 37.505 38.000 0.080 0.000 1.054 83 I HN 0.315 nan 8.210 nan 0.000 0.407 84 E N 1.149 121.413 120.200 0.106 0.000 2.038 84 E HA -0.183 4.171 4.350 0.006 0.000 0.195 84 E C 2.298 178.877 176.600 -0.035 0.000 1.000 84 E CA 1.424 57.873 56.400 0.083 0.000 0.803 84 E CB -0.484 29.224 29.700 0.013 0.000 0.750 84 E HN 0.599 nan 8.360 nan 0.000 0.448 85 G N 0.635 109.309 108.800 -0.209 0.000 2.470 85 G HA2 -0.312 3.652 3.960 0.006 0.000 0.220 85 G HA3 -0.312 3.652 3.960 0.006 0.000 0.220 85 G C 1.258 176.028 174.900 -0.218 0.000 1.121 85 G CA 1.287 46.076 45.100 -0.519 0.000 0.766 85 G HN 0.328 nan 8.290 nan 0.000 0.553 86 H N -0.439 118.520 119.070 -0.185 0.000 2.293 86 H HA -0.104 4.455 4.556 0.006 0.000 0.300 86 H C 2.157 177.294 175.328 -0.320 0.000 1.082 86 H CA 1.771 57.658 56.048 -0.269 0.000 1.308 86 H CB -0.260 29.257 29.762 -0.409 0.000 1.375 86 H HN 0.375 nan 8.280 nan 0.000 0.495 87 Y N -1.134 119.125 120.300 -0.068 0.000 2.263 87 Y HA 0.008 4.562 4.550 0.007 0.000 0.292 87 Y C 2.229 178.043 175.900 -0.144 0.000 1.130 87 Y CA 1.191 59.221 58.100 -0.118 0.000 1.179 87 Y CB 0.316 38.783 38.460 0.012 0.000 0.998 87 Y HN 0.154 nan 8.280 nan 0.000 0.532 88 V N -2.086 117.814 119.914 -0.024 0.000 3.411 88 V HA 0.417 4.541 4.120 0.006 0.000 0.287 88 V C 0.921 176.924 176.094 -0.151 0.000 1.543 88 V CA 0.317 62.582 62.300 -0.058 0.000 1.028 88 V CB 0.157 31.966 31.823 -0.023 0.000 0.840 88 V HN 0.535 nan 8.190 nan 0.000 0.435 89 G N 0.616 109.246 108.800 -0.283 0.000 2.598 89 G HA2 -0.254 3.710 3.960 0.006 0.000 0.244 89 G HA3 -0.254 3.710 3.960 0.006 0.000 0.244 89 G C -0.753 173.806 174.900 -0.568 0.000 1.302 89 G CA 0.113 44.997 45.100 -0.360 0.000 0.903 89 G HN 0.305 nan 8.290 nan 0.000 0.575 90 Y N 0.356 120.651 120.300 -0.009 0.000 2.391 90 Y HA 0.598 5.151 4.550 0.006 0.000 0.341 90 Y C 0.403 176.287 175.900 -0.028 0.000 0.965 90 Y CA -0.514 57.574 58.100 -0.021 0.000 1.067 90 Y CB 2.089 40.531 38.460 -0.029 0.000 1.199 90 Y HN 0.700 nan 8.280 nan 0.000 0.450 91 E N 4.363 124.613 120.200 0.085 0.000 2.130 91 E HA 0.393 4.747 4.350 0.006 0.000 0.284 91 E C -1.141 175.447 176.600 -0.020 0.000 1.018 91 E CA -0.250 56.164 56.400 0.023 0.000 0.817 91 E CB 0.643 30.342 29.700 -0.002 0.000 1.078 91 E HN 0.646 nan 8.360 nan 0.000 0.396 92 L N 3.557 124.770 121.223 -0.015 0.000 2.431 92 L HA 0.229 4.573 4.340 0.006 0.000 0.260 92 L C 1.105 177.940 176.870 -0.058 0.000 1.098 92 L CA -0.631 54.174 54.840 -0.058 0.000 0.800 92 L CB 0.623 42.690 42.059 0.014 0.000 1.210 92 L HN 0.763 nan 8.230 nan 0.000 0.465 93 H N -0.379 118.711 119.070 0.033 0.000 2.545 93 H HA -0.129 4.430 4.556 0.006 0.000 0.282 93 H C 0.596 175.938 175.328 0.025 0.000 1.020 93 H CA 0.979 57.043 56.048 0.026 0.000 1.243 93 H CB 0.098 29.872 29.762 0.021 0.000 1.377 93 H HN 0.592 nan 8.280 nan 0.000 0.581 94 D N -1.231 119.243 120.400 0.124 0.000 2.358 94 D HA 0.084 4.728 4.640 0.006 0.000 0.224 94 D C 1.699 178.034 176.300 0.058 0.000 1.123 94 D CA 0.469 54.517 54.000 0.081 0.000 0.833 94 D CB -0.172 40.667 40.800 0.066 0.000 0.946 94 D HN 0.321 nan 8.370 nan 0.000 0.505 95 G N 0.125 108.957 108.800 0.053 0.000 2.220 95 G HA2 -0.325 3.639 3.960 0.006 0.000 0.269 95 G HA3 -0.325 3.639 3.960 0.006 0.000 0.269 95 G C 0.430 175.349 174.900 0.031 0.000 0.977 95 G CA 0.369 45.492 45.100 0.037 0.000 0.634 95 G HN 0.378 nan 8.290 nan 0.000 0.539 96 K N 0.113 120.534 120.400 0.036 0.000 2.219 96 K HA 0.480 4.804 4.320 0.006 0.000 0.258 96 K C 0.246 176.868 176.600 0.037 0.000 1.008 96 K CA -0.201 56.108 56.287 0.036 0.000 0.928 96 K CB 0.937 33.463 32.500 0.043 0.000 0.983 96 K HN 0.345 nan 8.250 nan 0.000 0.484 97 Q N 1.348 121.171 119.800 0.038 0.000 2.331 97 Q HA 0.421 4.765 4.340 0.006 0.000 0.267 97 Q C -1.700 174.336 176.000 0.060 0.000 1.006 97 Q CA -0.615 55.212 55.803 0.040 0.000 0.818 97 Q CB 1.213 29.963 28.738 0.019 0.000 1.276 97 Q HN 0.386 nan 8.270 nan 0.000 0.450 98 L N 2.674 123.954 121.223 0.096 0.000 2.346 98 L HA 0.659 5.002 4.340 0.006 0.000 0.276 98 L C -0.584 176.384 176.870 0.164 0.000 1.006 98 L CA -0.141 54.776 54.840 0.128 0.000 0.817 98 L CB 1.921 44.064 42.059 0.140 0.000 1.272 98 L HN 0.835 nan 8.230 nan 0.000 0.421 99 S N 3.723 119.500 115.700 0.127 0.000 2.614 99 S HA 0.181 4.655 4.470 0.006 0.000 0.265 99 S C 1.346 176.072 174.600 0.210 0.000 1.303 99 S CA -0.171 58.099 58.200 0.117 0.000 1.000 99 S CB 0.565 63.802 63.200 0.062 0.000 0.935 99 S HN 0.778 nan 8.310 nan 0.000 0.551 100 I N 1.118 121.811 120.570 0.205 0.000 2.208 100 I HA -0.200 3.973 4.170 0.006 0.000 0.245 100 I C 2.247 178.454 176.117 0.149 0.000 1.097 100 I CA 1.651 63.137 61.300 0.311 0.000 1.363 100 I CB -0.453 37.689 38.000 0.237 0.000 1.051 100 I HN 0.793 nan 8.210 nan 0.000 0.413 101 S N 0.797 116.572 115.700 0.125 0.000 2.351 101 S HA -0.235 4.239 4.470 0.006 0.000 0.220 101 S C 1.622 176.281 174.600 0.099 0.000 1.035 101 S CA 1.836 60.113 58.200 0.128 0.000 1.031 101 S CB -0.498 62.817 63.200 0.192 0.000 0.928 101 S HN 0.547 nan 8.310 nan 0.000 0.433 102 D N 0.781 121.272 120.400 0.152 0.000 2.149 102 D HA -0.104 4.540 4.640 0.006 0.000 0.198 102 D C 1.824 178.150 176.300 0.043 0.000 0.990 102 D CA 0.925 55.007 54.000 0.136 0.000 0.839 102 D CB -0.339 40.571 40.800 0.182 0.000 0.948 102 D HN 0.239 nan 8.370 nan 0.000 0.460 103 M N 0.134 119.748 119.600 0.022 0.000 2.117 103 M HA -0.089 4.395 4.480 0.006 0.000 0.262 103 M C 2.029 178.230 176.300 -0.165 0.000 1.065 103 M CA 1.255 56.495 55.300 -0.100 0.000 1.114 103 M CB -0.367 32.086 32.600 -0.245 0.000 1.361 103 M HN 0.044 nan 8.290 nan 0.000 0.408 104 M N -0.602 118.907 119.600 -0.151 0.000 2.099 104 M HA -0.075 4.409 4.480 0.006 0.000 0.262 104 M C 2.023 178.141 176.300 -0.304 0.000 1.067 104 M CA 2.026 57.191 55.300 -0.224 0.000 1.124 104 M CB -0.375 32.117 32.600 -0.180 0.000 1.353 104 M HN 0.306 nan 8.290 nan 0.000 0.410 105 A N -0.229 122.397 122.820 -0.323 0.000 1.903 105 A HA -0.241 4.082 4.320 0.006 0.000 0.219 105 A C 2.267 179.758 177.584 -0.156 0.000 1.191 105 A CA 2.539 54.320 52.037 -0.427 0.000 0.638 105 A CB -1.450 17.099 19.000 -0.750 0.000 0.823 105 A HN 0.662 nan 8.150 nan 0.000 0.451 106 S N -1.039 114.639 115.700 -0.037 0.000 2.356 106 S HA -0.200 4.273 4.470 0.006 0.000 0.223 106 S C 2.152 176.717 174.600 -0.059 0.000 1.032 106 S CA 1.578 59.802 58.200 0.039 0.000 1.005 106 S CB -0.435 62.786 63.200 0.036 0.000 0.867 106 S HN 0.613 nan 8.310 nan 0.000 0.449 107 Q N 0.210 119.911 119.800 -0.166 0.000 2.124 107 Q HA -0.074 4.269 4.340 0.006 0.000 0.202 107 Q C 2.153 177.969 176.000 -0.306 0.000 0.977 107 Q CA 1.007 56.665 55.803 -0.241 0.000 0.850 107 Q CB -0.576 27.971 28.738 -0.318 0.000 0.901 107 Q HN 0.517 nan 8.270 nan 0.000 0.429 108 L N -0.845 120.151 121.223 -0.378 0.000 2.102 108 L HA 0.005 4.348 4.340 0.006 0.000 0.202 108 L C 1.501 178.248 176.870 -0.205 0.000 1.076 108 L CA 1.666 56.234 54.840 -0.453 0.000 0.761 108 L CB -0.260 41.283 42.059 -0.859 0.000 0.921 108 L HN -0.014 nan 8.230 nan 0.000 0.444 109 F N -1.132 118.840 119.950 0.036 0.000 2.694 109 F HA 0.291 4.820 4.527 0.004 0.000 0.292 109 F C 1.779 177.595 175.800 0.026 0.000 1.121 109 F CA -0.097 57.936 58.000 0.054 0.000 1.352 109 F CB -0.066 38.998 39.000 0.106 0.000 1.107 109 F HN 0.067 nan 8.300 nan 0.000 0.597 110 E N 0.081 120.386 120.200 0.176 0.000 2.585 110 E HA 0.044 4.398 4.350 0.006 0.000 0.206 110 E C -0.708 175.909 176.600 0.028 0.000 1.007 110 E CA 0.009 56.447 56.400 0.064 0.000 1.028 110 E CB 0.274 29.993 29.700 0.031 0.000 1.087 110 E HN -0.011 nan 8.360 nan 0.000 0.455 111 D N 0.871 121.300 120.400 0.048 0.000 2.476 111 D HA 0.001 4.644 4.640 0.006 0.000 0.251 111 D C 0.693 176.973 176.300 -0.033 0.000 1.291 111 D CA -0.183 53.847 54.000 0.050 0.000 0.939 111 D CB 1.076 41.948 40.800 0.121 0.000 1.221 111 D HN 0.192 nan 8.370 nan 0.000 0.567 112 E N 2.384 122.410 120.200 -0.289 0.000 2.285 112 E HA -0.160 4.194 4.350 0.006 0.000 0.194 112 E C 0.661 176.752 176.600 -0.848 0.000 0.997 112 E CA 0.695 56.719 56.400 -0.626 0.000 0.845 112 E CB -0.249 29.045 29.700 -0.677 0.000 0.782 112 E HN 0.494 nan 8.360 nan 0.000 0.491 113 Y N 0.026 120.178 120.300 -0.247 0.000 2.200 113 Y HA -0.094 4.460 4.550 0.006 0.000 0.290 113 Y C 2.182 178.087 175.900 0.008 0.000 1.137 113 Y CA 0.755 58.813 58.100 -0.071 0.000 1.163 113 Y CB -0.604 37.888 38.460 0.053 0.000 0.988 113 Y HN 0.044 nan 8.280 nan 0.000 0.518 114 F N 0.709 120.686 119.950 0.045 0.000 2.091 114 F HA -0.293 4.238 4.527 0.006 0.000 0.299 114 F C 2.106 177.881 175.800 -0.041 0.000 1.103 114 F CA 1.444 59.441 58.000 -0.004 0.000 1.228 114 F CB -0.474 38.505 39.000 -0.036 0.000 0.984 114 F HN -0.005 nan 8.300 nan 0.000 0.477 115 M N -0.616 118.819 119.600 -0.276 0.000 2.086 115 M HA -0.224 4.260 4.480 0.006 0.000 0.261 115 M C 2.378 178.622 176.300 -0.093 0.000 1.067 115 M CA 1.608 56.730 55.300 -0.297 0.000 1.116 115 M CB -1.826 30.639 32.600 -0.225 0.000 1.348 115 M HN 0.302 nan 8.290 nan 0.000 0.407 116 Y N -0.291 119.998 120.300 -0.018 0.000 2.165 116 Y HA -0.156 4.397 4.550 0.006 0.000 0.286 116 Y C 2.522 178.415 175.900 -0.011 0.000 1.155 116 Y CA 0.654 58.735 58.100 -0.032 0.000 1.164 116 Y CB -1.053 37.404 38.460 -0.005 0.000 0.978 116 Y HN 0.362 nan 8.280 nan 0.000 0.513 117 G N 0.115 109.017 108.800 0.170 0.000 2.479 117 G HA2 -0.206 3.758 3.960 0.006 0.000 0.220 117 G HA3 -0.206 3.758 3.960 0.006 0.000 0.220 117 G C 1.534 176.522 174.900 0.147 0.000 1.115 117 G CA 0.804 46.005 45.100 0.168 0.000 0.757 117 G HN 0.332 nan 8.290 nan 0.000 0.560 118 L N -0.599 120.632 121.223 0.012 0.000 2.162 118 L HA -0.008 4.335 4.340 0.006 0.000 0.205 118 L C 3.107 180.115 176.870 0.229 0.000 1.086 118 L CA 0.500 55.343 54.840 0.004 0.000 0.778 118 L CB -0.329 41.509 42.059 -0.368 0.000 0.928 118 L HN 0.164 nan 8.230 nan 0.000 0.446 119 Q N -0.276 119.569 119.800 0.075 0.000 2.118 119 Q HA -0.270 4.074 4.340 0.006 0.000 0.211 119 Q C 2.095 178.131 176.000 0.061 0.000 0.998 119 Q CA 2.405 58.107 55.803 -0.169 0.000 0.872 119 Q CB -0.641 27.896 28.738 -0.335 0.000 0.925 119 Q HN 0.462 nan 8.270 nan 0.000 0.414 120 T N 0.095 114.717 114.554 0.114 0.000 2.962 120 T HA -0.104 4.250 4.350 0.006 0.000 0.270 120 T C 0.589 175.387 174.700 0.163 0.000 1.088 120 T CA 0.651 62.821 62.100 0.115 0.000 1.127 120 T CB -0.204 68.734 68.868 0.116 0.000 0.883 120 T HN 0.201 nan 8.240 nan 0.000 0.493 147 S N -0.447 115.261 115.700 0.013 0.000 2.645 147 S HA 0.802 5.276 4.470 0.006 0.000 0.266 147 S C -0.911 173.699 174.600 0.017 0.000 1.258 147 S CA 0.247 58.455 58.200 0.012 0.000 0.990 147 S CB 0.828 64.032 63.200 0.006 0.000 0.967 147 S HN 0.508 nan 8.310 nan 0.000 0.556 148 S N 0.735 116.445 115.700 0.015 0.000 2.615 148 S HA 0.239 4.713 4.470 0.006 0.000 0.269 148 S C 0.546 175.140 174.600 -0.010 0.000 1.161 148 S CA -0.971 57.238 58.200 0.016 0.000 0.817 148 S CB 0.948 64.174 63.200 0.044 0.000 1.131 148 S HN 0.764 nan 8.310 nan 0.000 0.467 149 N N 1.414 120.089 118.700 -0.041 0.000 2.018 149 N HA -0.075 4.669 4.740 0.006 0.000 0.196 149 N C 0.079 175.533 175.510 -0.094 0.000 1.043 149 N CA 1.745 54.729 53.050 -0.109 0.000 0.856 149 N CB -0.481 37.852 38.487 -0.257 0.000 1.042 149 N HN 0.612 nan 8.380 nan 0.000 0.423 150 T N 0.168 114.684 114.554 -0.064 0.000 3.071 150 T HA 0.151 4.505 4.350 0.006 0.000 0.311 150 T C -1.375 173.357 174.700 0.053 0.000 1.042 150 T CA -0.931 61.156 62.100 -0.022 0.000 1.028 150 T CB 1.975 70.809 68.868 -0.057 0.000 1.068 150 T HN 0.382 nan 8.240 nan 0.000 0.451 151 D N 2.190 122.629 120.400 0.064 0.000 2.360 151 D HA 0.114 4.758 4.640 0.006 0.000 0.242 151 D C 1.056 177.455 176.300 0.164 0.000 1.184 151 D CA -0.504 53.567 54.000 0.118 0.000 0.930 151 D CB 1.399 42.261 40.800 0.103 0.000 1.161 151 D HN 0.177 nan 8.370 nan 0.000 0.447 152 V N 2.458 122.514 119.914 0.235 0.000 2.427 152 V HA -0.202 3.922 4.120 0.006 0.000 0.248 152 V C 2.381 178.624 176.094 0.248 0.000 1.051 152 V CA 1.131 63.611 62.300 0.301 0.000 1.048 152 V CB -0.473 31.530 31.823 0.300 0.000 0.666 152 V HN 0.544 nan 8.190 nan 0.000 0.456 153 I N 0.009 120.712 120.570 0.222 0.000 2.353 153 I HA -0.139 4.035 4.170 0.006 0.000 0.248 153 I C 2.507 178.711 176.117 0.146 0.000 1.119 153 I CA 1.262 62.700 61.300 0.230 0.000 1.417 153 I CB -0.379 37.757 38.000 0.227 0.000 1.078 153 I HN 0.241 nan 8.210 nan 0.000 0.421 154 A N 0.301 123.174 122.820 0.087 0.000 1.972 154 A HA -0.219 4.105 4.320 0.006 0.000 0.219 154 A C 2.124 179.677 177.584 -0.053 0.000 1.169 154 A CA 1.743 53.788 52.037 0.014 0.000 0.635 154 A CB -0.701 18.299 19.000 0.000 0.000 0.810 154 A HN 0.447 nan 8.150 nan 0.000 0.446 155 N N -0.233 118.425 118.700 -0.069 0.000 2.142 155 N HA -0.065 4.679 4.740 0.006 0.000 0.186 155 N C 1.672 176.983 175.510 -0.332 0.000 1.023 155 N CA 1.570 54.465 53.050 -0.259 0.000 0.852 155 N CB -0.196 38.048 38.487 -0.404 0.000 0.998 155 N HN 0.532 nan 8.380 nan 0.000 0.424 156 I N 1.584 122.029 120.570 -0.209 0.000 2.546 156 I HA -0.151 4.023 4.170 0.006 0.000 0.255 156 I C 1.928 177.903 176.117 -0.237 0.000 1.163 156 I CA 0.790 61.937 61.300 -0.255 0.000 1.457 156 I CB -0.098 37.741 38.000 -0.268 0.000 1.092 156 I HN 0.098 nan 8.210 nan 0.000 0.434 157 E N 0.605 120.718 120.200 -0.146 0.000 2.072 157 E HA -0.255 4.099 4.350 0.006 0.000 0.191 157 E C 2.187 178.733 176.600 -0.089 0.000 0.985 157 E CA 1.238 57.581 56.400 -0.095 0.000 0.801 157 E CB -0.183 29.506 29.700 -0.020 0.000 0.750 157 E HN 0.446 nan 8.360 nan 0.000 0.452 158 M N 0.933 120.453 119.600 -0.133 0.000 2.117 158 M HA -0.167 4.317 4.480 0.006 0.000 0.262 158 M C 2.068 178.258 176.300 -0.183 0.000 1.065 158 M CA 1.370 56.577 55.300 -0.155 0.000 1.114 158 M CB 0.050 32.535 32.600 -0.191 0.000 1.361 158 M HN 0.082 nan 8.290 nan 0.000 0.408 159 L N -1.319 119.768 121.223 -0.227 0.000 2.017 159 L HA -0.249 4.094 4.340 0.006 0.000 0.208 159 L C 2.269 178.980 176.870 -0.265 0.000 1.073 159 L CA 1.629 56.303 54.840 -0.276 0.000 0.745 159 L CB -0.958 40.902 42.059 -0.332 0.000 0.894 159 L HN 0.327 nan 8.230 nan 0.000 0.432 160 Y N 0.220 120.309 120.300 -0.352 0.000 2.145 160 Y HA -0.295 4.258 4.550 0.005 0.000 0.286 160 Y C 2.899 178.642 175.900 -0.261 0.000 1.145 160 Y CA 1.359 59.259 58.100 -0.334 0.000 1.148 160 Y CB -0.170 38.127 38.460 -0.271 0.000 0.981 160 Y HN 0.195 nan 8.280 nan 0.000 0.507 161 Q N 0.064 119.845 119.800 -0.031 0.000 2.030 161 Q HA -0.242 4.102 4.340 0.006 0.000 0.204 161 Q C 2.294 178.239 176.000 -0.091 0.000 0.986 161 Q CA 2.028 57.798 55.803 -0.055 0.000 0.843 161 Q CB -0.478 28.228 28.738 -0.054 0.000 0.904 161 Q HN 0.507 nan 8.270 nan 0.000 0.420 162 L N 0.268 121.415 121.223 -0.127 0.000 2.043 162 L HA -0.280 4.063 4.340 0.006 0.000 0.212 162 L C 2.564 179.335 176.870 -0.164 0.000 1.075 162 L CA 1.156 55.926 54.840 -0.116 0.000 0.752 162 L CB -0.764 41.198 42.059 -0.162 0.000 0.891 162 L HN 0.264 nan 8.230 nan 0.000 0.432 163 A N 0.241 122.849 122.820 -0.354 0.000 1.892 163 A HA -0.283 4.040 4.320 0.006 0.000 0.218 163 A C 2.424 179.761 177.584 -0.412 0.000 1.188 163 A CA 2.583 54.207 52.037 -0.688 0.000 0.631 163 A CB -1.204 16.975 19.000 -1.367 0.000 0.822 163 A HN 0.562 nan 8.150 nan 0.000 0.447 164 T N -3.070 111.341 114.554 -0.239 0.000 2.977 164 T HA 0.081 4.434 4.350 0.006 0.000 0.271 164 T C 1.515 176.206 174.700 -0.015 0.000 1.105 164 T CA 1.553 63.614 62.100 -0.065 0.000 1.116 164 T CB -0.435 68.430 68.868 -0.005 0.000 0.878 164 T HN 0.450 nan 8.240 nan 0.000 0.509 165 G N 0.659 109.453 108.800 -0.009 0.000 2.939 165 G HA2 0.343 4.307 3.960 0.006 0.000 0.210 165 G HA3 0.343 4.307 3.960 0.006 0.000 0.210 165 G C 0.428 175.403 174.900 0.124 0.000 1.160 165 G CA -0.490 44.630 45.100 0.032 0.000 0.770 165 G HN 0.588 nan 8.290 nan 0.000 0.543 166 I N 2.043 122.701 120.570 0.145 0.000 2.337 166 I HA 0.181 4.355 4.170 0.006 0.000 0.291 166 I C -0.617 175.630 176.117 0.216 0.000 1.046 166 I CA -0.765 60.666 61.300 0.218 0.000 1.324 166 I CB 0.884 39.045 38.000 0.269 0.000 1.409 166 I HN -0.145 nan 8.210 nan 0.000 0.494 167 N N 5.548 124.365 118.700 0.194 0.000 2.479 167 N HA 0.148 4.891 4.740 0.006 0.000 0.285 167 N C -0.345 175.218 175.510 0.089 0.000 1.075 167 N CA -0.415 52.716 53.050 0.135 0.000 0.967 167 N CB 0.685 39.273 38.487 0.167 0.000 1.137 167 N HN 0.428 nan 8.380 nan 0.000 0.472 168 E N 0.100 120.324 120.200 0.040 0.000 2.131 168 E HA -0.177 4.177 4.350 0.006 0.000 0.166 168 E C -2.091 174.497 176.600 -0.020 0.000 1.514 168 E CA -0.023 56.372 56.400 -0.008 0.000 0.646 168 E CB -0.917 28.780 29.700 -0.004 0.000 1.051 168 E HN 0.432 nan 8.360 nan 0.000 0.315 169 P HA -0.008 nan 4.420 nan 0.000 0.267 169 P C 0.155 177.404 177.300 -0.085 0.000 1.209 169 P CA -0.035 63.025 63.100 -0.067 0.000 0.763 169 P CB 0.816 32.348 31.700 -0.280 0.000 0.816 170 V N 7.175 127.087 119.914 -0.002 0.000 2.763 170 V HA -0.054 4.070 4.120 0.006 0.000 0.306 170 V C -0.912 175.190 176.094 0.014 0.000 1.059 170 V CA -0.561 61.738 62.300 -0.001 0.000 1.138 170 V CB 0.147 31.977 31.823 0.012 0.000 0.940 170 V HN 0.534 nan 8.190 nan 0.000 0.489 171 P HA -0.139 nan 4.420 nan 0.000 0.216 171 P C 1.369 178.694 177.300 0.041 0.000 1.153 171 P CA 1.049 64.137 63.100 -0.019 0.000 0.858 171 P CB 0.254 31.943 31.700 -0.018 0.000 0.789 172 E N -0.598 119.675 120.200 0.121 0.000 2.171 172 E HA -0.163 4.191 4.350 0.006 0.000 0.197 172 E C 1.988 178.740 176.600 0.253 0.000 0.997 172 E CA 0.986 57.518 56.400 0.219 0.000 0.810 172 E CB -0.985 28.902 29.700 0.312 0.000 0.738 172 E HN 0.251 nan 8.360 nan 0.000 0.467 173 L N -0.252 121.086 121.223 0.190 0.000 2.027 173 L HA -0.152 4.192 4.340 0.006 0.000 0.206 173 L C 2.279 179.230 176.870 0.135 0.000 1.074 173 L CA 0.757 55.675 54.840 0.130 0.000 0.745 173 L CB -0.605 41.558 42.059 0.172 0.000 0.898 173 L HN 0.078 nan 8.230 nan 0.000 0.433 174 V N -0.368 119.527 119.914 -0.033 0.000 2.233 174 V HA -0.279 3.844 4.120 0.006 0.000 0.247 174 V C 2.533 178.635 176.094 0.013 0.000 1.050 174 V CA 1.888 64.116 62.300 -0.120 0.000 1.010 174 V CB -0.547 31.096 31.823 -0.300 0.000 0.637 174 V HN 0.369 nan 8.190 nan 0.000 0.444 175 E N 1.006 121.219 120.200 0.022 0.000 2.026 175 E HA -0.194 4.159 4.350 0.006 0.000 0.206 175 E C 2.302 178.944 176.600 0.070 0.000 1.028 175 E CA 1.932 58.361 56.400 0.049 0.000 0.845 175 E CB -1.323 28.413 29.700 0.060 0.000 0.772 175 E HN 0.465 nan 8.360 nan 0.000 0.462 176 G N 0.821 109.688 108.800 0.111 0.000 2.574 176 G HA2 -0.311 3.652 3.960 0.006 0.000 0.220 176 G HA3 -0.311 3.652 3.960 0.006 0.000 0.220 176 G C 1.658 176.558 174.900 -0.001 0.000 1.173 176 G CA 1.297 46.446 45.100 0.081 0.000 0.772 176 G HN 0.344 nan 8.290 nan 0.000 0.585 177 L N 0.654 121.862 121.223 -0.026 0.000 2.083 177 L HA 0.043 4.387 4.340 0.006 0.000 0.209 177 L C 2.737 179.596 176.870 -0.019 0.000 1.083 177 L CA 2.581 57.373 54.840 -0.080 0.000 0.752 177 L CB -0.377 41.591 42.059 -0.152 0.000 0.899 177 L HN 0.336 nan 8.230 nan 0.000 0.433 178 K N -0.781 119.636 120.400 0.029 0.000 2.057 178 K HA -0.141 4.183 4.320 0.006 0.000 0.206 178 K C 2.028 178.668 176.600 0.067 0.000 1.050 178 K CA 1.363 57.682 56.287 0.053 0.000 0.935 178 K CB -0.168 32.362 32.500 0.050 0.000 0.715 178 K HN 0.341 nan 8.250 nan 0.000 0.439 179 L N 0.529 121.787 121.223 0.058 0.000 1.944 179 L HA -0.241 4.103 4.340 0.006 0.000 0.218 179 L C 2.414 179.341 176.870 0.095 0.000 1.075 179 L CA 1.437 56.317 54.840 0.067 0.000 0.767 179 L CB -0.779 41.307 42.059 0.046 0.000 0.890 179 L HN 0.053 nan 8.230 nan 0.000 0.434 180 V N -0.318 119.633 119.914 0.061 0.000 2.453 180 V HA -0.323 3.800 4.120 0.006 0.000 0.252 180 V C 2.551 178.738 176.094 0.155 0.000 1.068 180 V CA 2.363 64.703 62.300 0.067 0.000 1.070 180 V CB -0.605 31.263 31.823 0.075 0.000 0.664 180 V HN 0.554 nan 8.190 nan 0.000 0.461 181 T N -0.894 113.752 114.554 0.152 0.000 2.770 181 T HA -0.185 4.169 4.350 0.006 0.000 0.263 181 T C 1.857 176.692 174.700 0.224 0.000 1.039 181 T CA 1.619 63.861 62.100 0.236 0.000 1.142 181 T CB -0.124 68.901 68.868 0.262 0.000 0.868 181 T HN 0.699 nan 8.240 nan 0.000 0.435 182 E N 0.223 120.520 120.200 0.162 0.000 2.072 182 E HA -0.128 4.226 4.350 0.006 0.000 0.191 182 E C 1.980 178.649 176.600 0.115 0.000 0.985 182 E CA 0.700 57.165 56.400 0.109 0.000 0.801 182 E CB -0.303 29.439 29.700 0.071 0.000 0.750 182 E HN 0.459 nan 8.360 nan 0.000 0.452 183 F N 1.785 121.747 119.950 0.019 0.000 2.085 183 F HA -0.293 4.235 4.527 0.002 0.000 0.299 183 F C 2.164 177.975 175.800 0.018 0.000 1.096 183 F CA 2.304 60.311 58.000 0.011 0.000 1.227 183 F CB -0.398 38.591 39.000 -0.018 0.000 0.983 183 F HN 0.066 nan 8.300 nan 0.000 0.482 184 V N -1.388 118.636 119.914 0.182 0.000 2.667 184 V HA -0.135 3.989 4.120 0.006 0.000 0.252 184 V C 0.949 177.069 176.094 0.043 0.000 1.065 184 V CA 0.849 63.153 62.300 0.007 0.000 1.083 184 V CB -1.219 30.565 31.823 -0.064 0.000 0.692 184 V HN 0.366 nan 8.190 nan 0.000 0.468 185 Q N 2.810 122.624 119.800 0.022 0.000 2.962 185 Q HA 0.027 4.371 4.340 0.006 0.000 0.251 185 Q C 0.686 176.652 176.000 -0.056 0.000 1.380 185 Q CA 0.630 56.426 55.803 -0.011 0.000 0.926 185 Q CB -0.165 28.551 28.738 -0.036 0.000 1.704 185 Q HN 0.878 nan 8.270 nan 0.000 0.563 186 D N 1.663 122.037 120.400 -0.043 0.000 2.194 186 D HA -0.205 4.439 4.640 0.006 0.000 0.204 186 D C 0.550 176.776 176.300 -0.122 0.000 0.964 186 D CA 0.827 54.730 54.000 -0.161 0.000 0.846 186 D CB -0.139 40.589 40.800 -0.119 0.000 0.962 186 D HN 0.677 nan 8.370 nan 0.000 0.490 187 E N -0.071 120.086 120.200 -0.071 0.000 2.440 187 E HA -0.350 4.004 4.350 0.006 0.000 0.246 187 E C -0.789 175.774 176.600 -0.061 0.000 1.165 187 E CA 0.672 57.036 56.400 -0.061 0.000 0.726 187 E CB -2.493 27.172 29.700 -0.058 0.000 1.271 187 E HN 0.182 nan 8.360 nan 0.000 0.397 188 N N -2.251 116.410 118.700 -0.065 0.000 2.758 188 N HA -0.182 4.562 4.740 0.006 0.000 0.248 188 N C 0.095 175.569 175.510 -0.060 0.000 1.076 188 N CA 1.239 54.254 53.050 -0.058 0.000 0.696 188 N CB -1.577 36.883 38.487 -0.044 0.000 0.979 188 N HN 0.859 nan 8.380 nan 0.000 0.550 189 A N -0.134 122.623 122.820 -0.104 0.000 2.507 189 A HA 0.411 4.735 4.320 0.006 0.000 0.235 189 A C 1.204 178.773 177.584 -0.025 0.000 1.070 189 A CA 0.850 52.819 52.037 -0.114 0.000 0.768 189 A CB 0.214 19.034 19.000 -0.301 0.000 1.011 189 A HN 0.532 nan 8.150 nan 0.000 0.502 190 T N -0.986 113.580 114.554 0.021 0.000 2.936 190 T HA 0.371 4.725 4.350 0.006 0.000 0.282 190 T C 0.867 175.640 174.700 0.122 0.000 1.003 190 T CA -0.466 61.668 62.100 0.056 0.000 1.005 190 T CB 1.119 70.011 68.868 0.039 0.000 1.097 190 T HN 0.482 nan 8.240 nan 0.000 0.532 191 Q N 0.359 120.221 119.800 0.104 0.000 2.217 191 Q HA -0.162 4.182 4.340 0.006 0.000 0.209 191 Q C 1.997 178.103 176.000 0.177 0.000 0.988 191 Q CA 1.776 57.656 55.803 0.128 0.000 0.878 191 Q CB -0.392 28.386 28.738 0.067 0.000 0.909 191 Q HN 0.792 nan 8.270 nan 0.000 0.424 192 E N -0.036 120.243 120.200 0.131 0.000 2.072 192 E HA -0.134 4.220 4.350 0.006 0.000 0.190 192 E C 1.563 178.251 176.600 0.147 0.000 0.982 192 E CA 0.997 57.468 56.400 0.118 0.000 0.803 192 E CB -0.251 29.493 29.700 0.074 0.000 0.755 192 E HN 0.429 nan 8.360 nan 0.000 0.453 193 D N 0.666 121.164 120.400 0.164 0.000 2.097 193 D HA -0.170 4.473 4.640 0.006 0.000 0.195 193 D C 1.897 178.398 176.300 0.335 0.000 0.989 193 D CA 0.890 55.010 54.000 0.200 0.000 0.827 193 D CB -0.604 40.277 40.800 0.136 0.000 0.966 193 D HN 0.221 nan 8.370 nan 0.000 0.456 194 Y N 2.201 122.717 120.300 0.361 0.000 2.102 194 Y HA -0.348 4.207 4.550 0.008 0.000 0.280 194 Y C 2.302 178.245 175.900 0.071 0.000 1.178 194 Y CA 2.701 60.950 58.100 0.248 0.000 1.146 194 Y CB -0.069 38.499 38.460 0.179 0.000 0.968 194 Y HN -0.045 nan 8.280 nan 0.000 0.504 195 K N 0.218 120.751 120.400 0.223 0.000 2.217 195 K HA -0.010 4.314 4.320 0.006 0.000 0.202 195 K C 2.060 178.643 176.600 -0.028 0.000 1.051 195 K CA 1.106 57.465 56.287 0.119 0.000 0.952 195 K CB -0.406 32.209 32.500 0.192 0.000 0.736 195 K HN 0.294 nan 8.250 nan 0.000 0.453 196 A N 1.638 124.458 122.820 0.001 0.000 1.873 196 A HA -0.095 4.228 4.320 0.006 0.000 0.215 196 A C 2.137 179.677 177.584 -0.072 0.000 1.186 196 A CA 1.353 53.384 52.037 -0.011 0.000 0.616 196 A CB -0.711 18.309 19.000 0.034 0.000 0.823 196 A HN 0.382 nan 8.150 nan 0.000 0.442 197 L N 0.315 121.459 121.223 -0.131 0.000 1.970 197 L HA -0.213 4.131 4.340 0.006 0.000 0.212 197 L C 2.370 179.066 176.870 -0.290 0.000 1.071 197 L CA 2.916 57.624 54.840 -0.221 0.000 0.751 197 L CB -0.796 41.025 42.059 -0.398 0.000 0.889 197 L HN 0.633 nan 8.230 nan 0.000 0.432 198 E N -0.235 119.679 120.200 -0.477 0.000 2.058 198 E HA -0.314 4.039 4.350 0.006 0.000 0.194 198 E C 2.299 178.801 176.600 -0.163 0.000 0.997 198 E CA 1.685 57.854 56.400 -0.385 0.000 0.801 198 E CB -0.205 29.235 29.700 -0.434 0.000 0.746 198 E HN 0.687 nan 8.360 nan 0.000 0.450 199 R N 0.617 121.048 120.500 -0.115 0.000 2.081 199 R HA -0.134 4.210 4.340 0.006 0.000 0.235 199 R C 2.263 178.531 176.300 -0.053 0.000 1.131 199 R CA 1.562 57.627 56.100 -0.058 0.000 0.960 199 R CB -0.392 29.888 30.300 -0.032 0.000 0.856 199 R HN 0.035 nan 8.270 nan 0.000 0.436 200 K N 1.059 121.427 120.400 -0.054 0.000 2.002 200 K HA -0.040 4.283 4.320 0.006 0.000 0.209 200 K C 2.282 178.870 176.600 -0.019 0.000 1.048 200 K CA 1.603 57.872 56.287 -0.031 0.000 0.930 200 K CB -0.313 32.177 32.500 -0.017 0.000 0.714 200 K HN 0.113 nan 8.250 nan 0.000 0.438 201 L N 1.491 122.712 121.223 -0.005 0.000 2.021 201 L HA -0.301 4.042 4.340 0.006 0.000 0.215 201 L C 1.974 178.831 176.870 -0.022 0.000 1.074 201 L CA 1.297 56.194 54.840 0.094 0.000 0.760 201 L CB -0.676 41.442 42.059 0.097 0.000 0.889 201 L HN 0.272 nan 8.230 nan 0.000 0.433 202 N N -0.279 118.393 118.700 -0.048 0.000 2.223 202 N HA -0.163 4.580 4.740 0.006 0.000 0.185 202 N C 1.409 176.855 175.510 -0.106 0.000 1.016 202 N CA 1.195 54.199 53.050 -0.077 0.000 0.863 202 N CB -0.417 38.043 38.487 -0.046 0.000 0.983 202 N HN 0.327 nan 8.380 nan 0.000 0.429 203 D N 0.682 121.031 120.400 -0.085 0.000 2.084 203 D HA -0.070 4.574 4.640 0.006 0.000 0.194 203 D C 2.169 178.392 176.300 -0.128 0.000 0.990 203 D CA 0.615 54.568 54.000 -0.080 0.000 0.826 203 D CB -0.432 40.340 40.800 -0.048 0.000 0.971 203 D HN 0.189 nan 8.370 nan 0.000 0.453 204 L N 0.631 121.757 121.223 -0.162 0.000 2.012 204 L HA -0.217 4.127 4.340 0.006 0.000 0.210 204 L C 2.450 178.998 176.870 -0.536 0.000 1.073 204 L CA 1.286 55.990 54.840 -0.226 0.000 0.748 204 L CB -0.466 41.546 42.059 -0.078 0.000 0.891 204 L HN 0.035 nan 8.230 nan 0.000 0.431 205 K N 0.325 120.139 120.400 -0.978 0.000 2.013 205 K HA -0.334 3.989 4.320 0.006 0.000 0.225 205 K C 2.072 178.579 176.600 -0.154 0.000 1.056 205 K CA 2.293 58.109 56.287 -0.785 0.000 0.971 205 K CB -0.335 31.903 32.500 -0.437 0.000 0.731 205 K HN 0.297 nan 8.250 nan 0.000 0.450 206 A N 0.230 122.989 122.820 -0.103 0.000 1.940 206 A HA -0.213 4.111 4.320 0.006 0.000 0.219 206 A C 2.232 179.816 177.584 0.000 0.000 1.176 206 A CA 2.440 54.471 52.037 -0.010 0.000 0.631 206 A CB -0.997 17.985 19.000 -0.031 0.000 0.814 206 A HN 0.573 nan 8.150 nan 0.000 0.446 207 S N -2.026 113.648 115.700 -0.043 0.000 2.356 207 S HA -0.214 4.259 4.470 0.006 0.000 0.223 207 S C 1.915 176.486 174.600 -0.049 0.000 1.032 207 S CA 1.593 59.769 58.200 -0.041 0.000 1.005 207 S CB -0.580 62.594 63.200 -0.044 0.000 0.867 207 S HN 0.650 nan 8.310 nan 0.000 0.449 208 Y N 0.220 120.411 120.300 -0.182 0.000 2.224 208 Y HA -0.092 4.460 4.550 0.005 0.000 0.289 208 Y C 1.458 177.169 175.900 -0.316 0.000 1.146 208 Y CA 1.860 59.804 58.100 -0.260 0.000 1.182 208 Y CB -0.226 38.030 38.460 -0.340 0.000 0.983 208 Y HN 0.390 nan 8.280 nan 0.000 0.524 209 Y N 0.095 120.459 120.300 0.107 0.000 2.466 209 Y HA 0.143 4.696 4.550 0.005 0.000 0.272 209 Y C 1.261 177.160 175.900 -0.003 0.000 1.169 209 Y CA 0.226 58.377 58.100 0.085 0.000 1.285 209 Y CB -0.245 38.272 38.460 0.095 0.000 1.078 209 Y HN -0.059 nan 8.280 nan 0.000 0.523 210 S N 0.560 116.295 115.700 0.058 0.000 3.425 210 S HA -0.216 4.257 4.470 0.006 0.000 0.377 210 S C 0.076 174.710 174.600 0.056 0.000 0.989 210 S CA -0.077 58.140 58.200 0.029 0.000 1.183 210 S CB -1.893 61.305 63.200 -0.004 0.000 0.908 210 S HN 0.216 nan 8.310 nan 0.000 0.472 211 L N 2.236 123.509 121.223 0.084 0.000 2.578 211 L HA 0.057 4.401 4.340 0.006 0.000 0.279 211 L C 1.139 178.020 176.870 0.018 0.000 1.227 211 L CA 0.843 55.710 54.840 0.045 0.000 0.900 211 L CB 0.151 42.231 42.059 0.036 0.000 1.144 211 L HN 0.508 nan 8.230 nan 0.000 0.496 212 S N 4.919 120.624 115.700 0.009 0.000 3.065 212 S HA 0.281 4.755 4.470 0.006 0.000 0.311 212 S C 0.452 175.050 174.600 -0.003 0.000 1.204 212 S CA -0.850 57.350 58.200 0.001 0.000 1.040 212 S CB -0.120 63.080 63.200 0.000 0.000 1.436 212 S HN 0.565 nan 8.310 nan 0.000 0.532 213 K N 0.326 120.722 120.400 -0.006 0.000 1.882 213 K HA -0.268 4.056 4.320 0.006 0.000 0.199 213 K C 0.495 177.088 176.600 -0.011 0.000 1.562 213 K CA 1.091 57.372 56.287 -0.009 0.000 0.515 213 K CB -2.063 30.432 32.500 -0.008 0.000 0.682 213 K HN 0.752 nan 8.250 nan 0.000 0.843 214 L N 0.000 121.217 121.223 -0.011 0.000 2.949 214 L HA 0.000 4.344 4.340 0.006 0.000 0.249 214 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 214 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 214 L HN 0.000 nan 8.230 nan 0.000 0.502