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 1ul1_1_Z DATA FIRST_RESID 2 DATA SEQUENCE GIQGLAKLIA DVAPSAIREN DIKSYFGRKV AIDASMSIYQ FLIAVRQGGD DATA SEQUENCE VLQNEEGETT SHLMGMFYRT IRMMENGIKP VYVFDGKPPQ LKSGELAKRS DATA SEQUENCE ERRAEAEKQL QQXXXXXXEQ EVEKFTKRLV KVTKQHNDEC KHLLSLMGIP DATA SEQUENCE YLDAPSEAEA SCAALVKAGK VYAAATEDMD CLTFGSPVLM RHLTASEAKK DATA SEQUENCE LPIQEFHLSR ILQELGLNQE QFVDLCILLG SDYCESIRGI GPKRAVDLIQ DATA SEQUENCE KHKSIEEIVR RLDPNKYPVP ENWLHKEAHQ LFLEPEVLDP ESVELKWSEP DATA SEQUENCE NEEELIKFMC GEKQFSEERI RSGVKRLSKS RQGSTQGRLD DFFKVTGSLS DATA SEQUENCE SAKRK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.882 174.900 -0.030 0.000 0.946 2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 I N 1.580 122.120 120.570 -0.049 0.000 2.542 3 I HA 0.306 4.473 4.170 -0.005 0.000 0.278 3 I C 0.263 176.342 176.117 -0.063 0.000 1.069 3 I CA -0.473 60.782 61.300 -0.075 0.000 1.100 3 I CB 1.544 39.465 38.000 -0.132 0.000 1.204 3 I HN 0.442 nan 8.210 nan 0.000 0.470 4 Q N 3.274 123.051 119.800 -0.039 0.000 2.428 4 Q HA 0.323 4.660 4.340 -0.005 0.000 0.276 4 Q C 1.382 177.356 176.000 -0.042 0.000 1.059 4 Q CA 1.046 56.832 55.803 -0.028 0.000 0.923 4 Q CB 0.464 29.195 28.738 -0.012 0.000 1.283 4 Q HN 0.961 nan 8.270 nan 0.000 0.447 5 G N 1.258 110.040 108.800 -0.031 0.000 2.507 5 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.240 5 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.240 5 G C 0.748 175.618 174.900 -0.050 0.000 1.119 5 G CA 0.506 45.586 45.100 -0.034 0.000 0.664 5 G HN 0.615 nan 8.290 nan 0.000 0.516 6 L N 0.736 121.911 121.223 -0.080 0.000 2.011 6 L HA -0.178 4.159 4.340 -0.005 0.000 0.225 6 L C 3.373 180.176 176.870 -0.110 0.000 1.084 6 L CA 3.146 57.918 54.840 -0.114 0.000 0.791 6 L CB -0.687 41.284 42.059 -0.147 0.000 0.898 6 L HN 0.643 nan 8.230 nan 0.000 0.440 7 A N -0.435 122.325 122.820 -0.099 0.000 1.883 7 A HA -0.297 4.020 4.320 -0.005 0.000 0.217 7 A C 2.533 180.120 177.584 0.005 0.000 1.186 7 A CA 2.963 54.962 52.037 -0.064 0.000 0.624 7 A CB -0.933 18.073 19.000 0.010 0.000 0.822 7 A HN 0.476 nan 8.150 nan 0.000 0.444 8 K N -1.034 119.369 120.400 0.006 0.000 1.985 8 K HA 0.115 4.433 4.320 -0.005 0.000 0.210 8 K C 2.555 179.164 176.600 0.015 0.000 1.047 8 K CA 2.655 58.953 56.287 0.020 0.000 0.932 8 K CB -2.083 30.424 32.500 0.012 0.000 0.716 8 K HN 1.206 nan 8.250 nan 0.000 0.439 9 L N 1.125 122.345 121.223 -0.005 0.000 1.976 9 L HA -0.127 4.210 4.340 -0.005 0.000 0.223 9 L C 2.901 179.780 176.870 0.015 0.000 1.081 9 L CA 2.946 57.784 54.840 -0.003 0.000 0.784 9 L CB -1.652 40.392 42.059 -0.025 0.000 0.896 9 L HN 0.581 nan 8.230 nan 0.000 0.438 10 I N 0.150 120.727 120.570 0.011 0.000 2.194 10 I HA -0.324 3.843 4.170 -0.005 0.000 0.246 10 I C 3.036 179.198 176.117 0.075 0.000 1.093 10 I CA 1.518 62.843 61.300 0.042 0.000 1.355 10 I CB -0.863 37.145 38.000 0.012 0.000 1.046 10 I HN 0.544 nan 8.210 nan 0.000 0.413 11 A N 0.869 123.737 122.820 0.080 0.000 1.883 11 A HA -0.289 4.028 4.320 -0.005 0.000 0.217 11 A C 2.150 179.771 177.584 0.062 0.000 1.186 11 A CA 2.724 54.815 52.037 0.090 0.000 0.624 11 A CB -1.461 17.591 19.000 0.086 0.000 0.822 11 A HN 0.518 nan 8.150 nan 0.000 0.444 12 D N -0.850 119.577 120.400 0.045 0.000 2.121 12 D HA 0.232 4.869 4.640 -0.005 0.000 0.209 12 D C 2.309 178.629 176.300 0.033 0.000 0.981 12 D CA 2.431 56.451 54.000 0.034 0.000 0.875 12 D CB -1.306 39.508 40.800 0.024 0.000 1.016 12 D HN 0.895 nan 8.370 nan 0.000 0.452 13 V N 0.180 120.111 119.914 0.029 0.000 2.223 13 V HA 0.261 4.378 4.120 -0.005 0.000 0.253 13 V C 1.944 178.058 176.094 0.035 0.000 1.061 13 V CA 3.496 65.813 62.300 0.028 0.000 1.035 13 V CB -0.945 30.894 31.823 0.027 0.000 0.653 13 V HN 1.272 nan 8.190 nan 0.000 0.454 14 A N -0.820 122.028 122.820 0.046 0.000 2.651 14 A HA 0.661 4.978 4.320 -0.005 0.000 0.290 14 A C -1.933 175.692 177.584 0.069 0.000 1.185 14 A CA -0.485 51.583 52.037 0.051 0.000 0.746 14 A CB 1.045 20.075 19.000 0.050 0.000 1.213 14 A HN 0.291 nan 8.150 nan 0.000 0.429 15 P HA -0.072 nan 4.420 nan 0.000 0.242 15 P C 1.639 178.983 177.300 0.075 0.000 1.197 15 P CA 1.325 64.470 63.100 0.075 0.000 0.765 15 P CB 0.293 32.028 31.700 0.057 0.000 0.936 16 S N 0.273 116.014 115.700 0.068 0.000 2.370 16 S HA -0.217 4.250 4.470 -0.005 0.000 0.226 16 S C 2.031 176.687 174.600 0.093 0.000 1.033 16 S CA 1.340 59.580 58.200 0.066 0.000 1.011 16 S CB -1.464 61.768 63.200 0.053 0.000 0.852 16 S HN 0.153 nan 8.310 nan 0.000 0.457 17 A N 0.949 123.840 122.820 0.118 0.000 2.209 17 A HA 0.375 4.692 4.320 -0.005 0.000 0.212 17 A C 1.016 178.695 177.584 0.158 0.000 1.158 17 A CA 0.257 52.395 52.037 0.169 0.000 0.742 17 A CB -0.592 18.512 19.000 0.173 0.000 0.790 17 A HN 0.632 nan 8.150 nan 0.000 0.472 18 I N 1.370 122.006 120.570 0.110 0.000 2.307 18 I HA 0.226 4.393 4.170 -0.005 0.000 0.287 18 I C -0.095 175.997 176.117 -0.042 0.000 1.054 18 I CA -0.397 60.901 61.300 -0.004 0.000 1.218 18 I CB 0.693 38.718 38.000 0.041 0.000 1.398 18 I HN 0.204 nan 8.210 nan 0.000 0.475 19 R N 4.739 125.190 120.500 -0.082 0.000 2.532 19 R HA 0.387 4.725 4.340 -0.005 0.000 0.272 19 R C -0.112 176.141 176.300 -0.078 0.000 1.032 19 R CA -0.727 55.350 56.100 -0.038 0.000 1.089 19 R CB 1.299 31.605 30.300 0.010 0.000 1.098 19 R HN 0.385 nan 8.270 nan 0.000 0.526 20 E N 1.792 121.975 120.200 -0.029 0.000 3.269 20 E HA 0.153 4.500 4.350 -0.005 0.000 0.221 20 E C -0.669 175.944 176.600 0.021 0.000 1.113 20 E CA -0.387 56.003 56.400 -0.018 0.000 1.385 20 E CB 0.174 29.872 29.700 -0.003 0.000 1.345 20 E HN 0.421 nan 8.360 nan 0.000 0.435 21 N N 1.790 120.518 118.700 0.047 0.000 2.260 21 N HA -0.001 4.736 4.740 -0.005 0.000 0.230 21 N C 0.024 175.623 175.510 0.149 0.000 1.323 21 N CA 0.391 53.488 53.050 0.078 0.000 0.897 21 N CB 0.726 39.243 38.487 0.051 0.000 1.146 21 N HN 0.225 nan 8.380 nan 0.000 0.460 22 D N -0.196 120.290 120.400 0.143 0.000 2.457 22 D HA 0.199 4.836 4.640 -0.005 0.000 0.240 22 D C 1.471 177.933 176.300 0.270 0.000 1.041 22 D CA -0.546 53.553 54.000 0.164 0.000 0.861 22 D CB 1.394 42.248 40.800 0.090 0.000 1.394 22 D HN 0.436 nan 8.370 nan 0.000 0.473 23 I N 1.568 122.284 120.570 0.244 0.000 2.113 23 I HA -0.378 3.789 4.170 -0.005 0.000 0.242 23 I C 1.932 178.206 176.117 0.261 0.000 1.057 23 I CA 1.121 62.580 61.300 0.264 0.000 1.314 23 I CB -0.684 37.391 38.000 0.123 0.000 1.022 23 I HN 0.251 nan 8.210 nan 0.000 0.408 24 K N 1.753 122.255 120.400 0.170 0.000 2.077 24 K HA -0.197 4.120 4.320 -0.005 0.000 0.213 24 K C 2.078 178.813 176.600 0.224 0.000 1.051 24 K CA 2.116 58.500 56.287 0.161 0.000 0.929 24 K CB -1.046 31.519 32.500 0.108 0.000 0.715 24 K HN 0.645 nan 8.250 nan 0.000 0.451 25 S N -0.662 115.103 115.700 0.107 0.000 2.803 25 S HA -0.034 4.433 4.470 -0.005 0.000 0.226 25 S C 0.797 175.097 174.600 -0.500 0.000 0.962 25 S CA 0.185 58.327 58.200 -0.096 0.000 0.968 25 S CB -0.399 62.674 63.200 -0.212 0.000 0.786 25 S HN 0.279 nan 8.310 nan 0.000 0.527 26 Y N 1.563 121.761 120.300 -0.171 0.000 2.584 26 Y HA 0.360 4.907 4.550 -0.005 0.000 0.254 26 Y C 0.580 176.281 175.900 -0.331 0.000 1.177 26 Y CA -2.212 55.708 58.100 -0.301 0.000 1.216 26 Y CB -0.282 38.093 38.460 -0.142 0.000 1.172 26 Y HN 0.428 nan 8.280 nan 0.000 0.529 27 F N -0.846 119.093 119.950 -0.017 0.000 2.650 27 F HA 0.329 4.853 4.527 -0.005 0.000 0.355 27 F C 1.446 177.193 175.800 -0.088 0.000 1.163 27 F CA 0.030 58.001 58.000 -0.047 0.000 1.374 27 F CB 0.066 39.033 39.000 -0.054 0.000 1.065 27 F HN 0.179 nan 8.300 nan 0.000 0.616 28 G N 1.731 110.608 108.800 0.130 0.000 2.269 28 G HA2 -0.347 3.611 3.960 -0.005 0.000 0.277 28 G HA3 -0.347 3.611 3.960 -0.005 0.000 0.277 28 G C 0.215 175.033 174.900 -0.138 0.000 1.008 28 G CA 0.364 45.471 45.100 0.011 0.000 0.774 28 G HN 0.870 nan 8.290 nan 0.000 0.511 29 R N 0.030 120.427 120.500 -0.172 0.000 2.343 29 R HA 0.382 4.719 4.340 -0.005 0.000 0.320 29 R C 0.319 176.563 176.300 -0.093 0.000 0.956 29 R CA -0.727 55.258 56.100 -0.192 0.000 0.836 29 R CB 1.214 31.331 30.300 -0.304 0.000 1.151 29 R HN 0.214 nan 8.270 nan 0.000 0.450 30 K N 1.665 122.027 120.400 -0.064 0.000 2.202 30 K HA 0.378 4.695 4.320 -0.005 0.000 0.264 30 K C -0.162 176.492 176.600 0.089 0.000 1.010 30 K CA -0.479 55.797 56.287 -0.019 0.000 0.940 30 K CB 1.198 33.687 32.500 -0.019 0.000 0.983 30 K HN 0.338 nan 8.250 nan 0.000 0.475 31 V N -2.292 117.679 119.914 0.094 0.000 2.969 31 V HA 0.673 4.790 4.120 -0.005 0.000 0.304 31 V C -1.199 174.922 176.094 0.045 0.000 1.192 31 V CA -1.234 61.107 62.300 0.069 0.000 0.962 31 V CB 1.718 33.555 31.823 0.023 0.000 1.045 31 V HN 0.787 nan 8.190 nan 0.000 0.428 32 A N 5.171 128.005 122.820 0.023 0.000 2.280 32 A HA 0.847 5.164 4.320 -0.005 0.000 0.320 32 A C -0.307 177.270 177.584 -0.012 0.000 1.366 32 A CA -0.496 51.547 52.037 0.010 0.000 0.938 32 A CB -0.034 18.977 19.000 0.019 0.000 1.157 32 A HN 0.872 nan 8.150 nan 0.000 0.536 33 I N 1.556 122.098 120.570 -0.046 0.000 2.499 33 I HA 0.155 4.323 4.170 -0.005 0.000 0.296 33 I C 0.005 176.155 176.117 0.054 0.000 0.992 33 I CA -0.615 60.677 61.300 -0.013 0.000 1.297 33 I CB 1.442 39.385 38.000 -0.095 0.000 1.410 33 I HN 0.534 nan 8.210 nan 0.000 0.507 34 D N 4.965 125.400 120.400 0.058 0.000 2.435 34 D HA 0.188 4.826 4.640 -0.005 0.000 0.230 34 D C 0.953 177.257 176.300 0.007 0.000 1.215 34 D CA 0.037 54.059 54.000 0.036 0.000 0.947 34 D CB 1.287 42.114 40.800 0.045 0.000 1.048 34 D HN 0.676 nan 8.370 nan 0.000 0.512 35 A N 3.073 125.819 122.820 -0.123 0.000 1.958 35 A HA -0.220 4.097 4.320 -0.005 0.000 0.221 35 A C 2.270 179.699 177.584 -0.257 0.000 1.178 35 A CA 1.722 53.475 52.037 -0.472 0.000 0.642 35 A CB -0.107 17.946 19.000 -1.578 0.000 0.816 35 A HN 0.541 nan 8.150 nan 0.000 0.453 36 S N -0.807 114.846 115.700 -0.077 0.000 2.325 36 S HA -0.093 4.374 4.470 -0.005 0.000 0.213 36 S C 1.951 176.619 174.600 0.114 0.000 1.031 36 S CA 1.385 59.632 58.200 0.079 0.000 0.984 36 S CB -0.388 62.879 63.200 0.111 0.000 0.939 36 S HN 0.467 nan 8.310 nan 0.000 0.438 37 M N 1.906 121.565 119.600 0.099 0.000 2.327 37 M HA -0.111 4.367 4.480 -0.005 0.000 0.258 37 M C 1.854 178.135 176.300 -0.033 0.000 1.079 37 M CA 1.148 56.505 55.300 0.094 0.000 1.056 37 M CB -1.365 31.272 32.600 0.061 0.000 1.387 37 M HN 0.243 nan 8.290 nan 0.000 0.423 38 S N -0.048 115.618 115.700 -0.057 0.000 2.339 38 S HA 0.044 4.511 4.470 -0.005 0.000 0.213 38 S C 2.282 176.703 174.600 -0.297 0.000 1.033 38 S CA 1.159 59.195 58.200 -0.273 0.000 0.950 38 S CB -0.940 62.259 63.200 -0.001 0.000 0.893 38 S HN 0.516 nan 8.310 nan 0.000 0.492 39 I N 2.037 122.730 120.570 0.205 0.000 2.145 39 I HA -0.199 3.968 4.170 -0.005 0.000 0.244 39 I C 2.345 178.641 176.117 0.299 0.000 1.075 39 I CA 2.507 64.079 61.300 0.455 0.000 1.332 39 I CB -1.922 36.280 38.000 0.337 0.000 1.033 39 I HN 0.491 nan 8.210 nan 0.000 0.410 40 Y N 0.826 121.162 120.300 0.059 0.000 2.053 40 Y HA -0.295 4.252 4.550 -0.005 0.000 0.277 40 Y C 2.632 178.516 175.900 -0.028 0.000 1.159 40 Y CA 2.489 60.607 58.100 0.030 0.000 1.125 40 Y CB -1.225 37.247 38.460 0.019 0.000 0.969 40 Y HN 0.552 nan 8.280 nan 0.000 0.492 41 Q N -0.148 119.458 119.800 -0.323 0.000 2.029 41 Q HA -0.230 4.107 4.340 -0.005 0.000 0.209 41 Q C 2.115 177.943 176.000 -0.286 0.000 0.999 41 Q CA 2.973 58.475 55.803 -0.503 0.000 0.857 41 Q CB -0.846 27.529 28.738 -0.605 0.000 0.926 41 Q HN 0.483 nan 8.270 nan 0.000 0.415 42 F N -0.097 119.842 119.950 -0.018 0.000 2.063 42 F HA -0.278 4.246 4.527 -0.005 0.000 0.298 42 F C 2.070 177.880 175.800 0.017 0.000 1.109 42 F CA 1.329 59.336 58.000 0.011 0.000 1.212 42 F CB -0.937 38.085 39.000 0.036 0.000 0.973 42 F HN 0.109 nan 8.300 nan 0.000 0.480 43 L N 0.162 121.510 121.223 0.208 0.000 1.994 43 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 43 L C 2.117 179.050 176.870 0.104 0.000 1.071 43 L CA 1.058 55.978 54.840 0.133 0.000 0.745 43 L CB -1.219 40.904 42.059 0.108 0.000 0.892 43 L HN 0.174 nan 8.230 nan 0.000 0.431 44 I N -0.507 120.116 120.570 0.087 0.000 2.397 44 I HA 0.556 4.723 4.170 -0.005 0.000 0.291 44 I C 1.048 177.160 176.117 -0.009 0.000 1.125 44 I CA 0.859 62.188 61.300 0.048 0.000 1.961 44 I CB -1.337 36.685 38.000 0.036 0.000 1.508 44 I HN 0.363 nan 8.210 nan 0.000 0.886 45 A N 1.968 124.805 122.820 0.027 0.000 1.554 45 A HA 0.274 4.591 4.320 -0.005 0.000 0.198 45 A C 1.256 178.863 177.584 0.038 0.000 1.649 45 A CA 0.913 52.963 52.037 0.021 0.000 1.362 45 A CB -0.153 18.871 19.000 0.039 0.000 1.254 45 A HN 1.473 nan 8.150 nan 0.000 0.492 46 V N 2.774 122.724 119.914 0.059 0.000 3.394 46 V HA 0.175 4.292 4.120 -0.005 0.000 0.340 46 V C -0.238 175.882 176.094 0.044 0.000 1.174 46 V CA 0.496 62.828 62.300 0.054 0.000 1.368 46 V CB -1.296 30.567 31.823 0.067 0.000 1.111 46 V HN 0.310 nan 8.190 nan 0.000 0.420 47 R N 2.149 122.672 120.500 0.038 0.000 2.790 47 R HA 0.359 4.696 4.340 -0.005 0.000 0.274 47 R C -0.357 175.959 176.300 0.026 0.000 1.334 47 R CA -0.192 55.929 56.100 0.035 0.000 1.543 47 R CB 0.729 31.054 30.300 0.042 0.000 1.154 47 R HN 0.500 nan 8.270 nan 0.000 0.601 48 Q N 0.378 120.192 119.800 0.022 0.000 2.307 48 Q HA 0.124 4.461 4.340 -0.005 0.000 0.261 48 Q C 1.245 177.256 176.000 0.017 0.000 1.051 48 Q CA -0.019 55.794 55.803 0.017 0.000 0.911 48 Q CB 1.029 29.776 28.738 0.014 0.000 1.227 48 Q HN 0.584 nan 8.270 nan 0.000 0.418 49 G N 2.441 111.250 108.800 0.016 0.000 2.657 49 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.210 49 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.210 49 G C 0.973 175.881 174.900 0.013 0.000 1.145 49 G CA 0.718 45.828 45.100 0.016 0.000 0.776 49 G HN 0.677 nan 8.290 nan 0.000 0.540 50 G N 0.115 108.922 108.800 0.012 0.000 2.850 50 G HA2 0.157 4.114 3.960 -0.005 0.000 0.211 50 G HA3 0.157 4.114 3.960 -0.005 0.000 0.211 50 G C 0.318 175.224 174.900 0.009 0.000 1.124 50 G CA 0.239 45.345 45.100 0.010 0.000 0.769 50 G HN 0.495 nan 8.290 nan 0.000 0.535 51 D N 0.981 121.387 120.400 0.011 0.000 2.478 51 D HA 0.090 4.727 4.640 -0.005 0.000 0.234 51 D C 0.446 176.752 176.300 0.009 0.000 1.154 51 D CA -0.353 53.653 54.000 0.010 0.000 0.874 51 D CB 0.903 41.711 40.800 0.013 0.000 1.198 51 D HN -0.049 nan 8.370 nan 0.000 0.455 52 V N 1.682 121.600 119.914 0.007 0.000 2.529 52 V HA 0.074 4.191 4.120 -0.005 0.000 0.292 52 V C 0.579 176.678 176.094 0.008 0.000 1.028 52 V CA -0.393 61.910 62.300 0.006 0.000 1.074 52 V CB -0.210 31.615 31.823 0.003 0.000 0.958 52 V HN 0.484 nan 8.190 nan 0.000 0.481 53 L N 4.006 125.234 121.223 0.009 0.000 2.325 53 L HA 0.731 5.068 4.340 -0.005 0.000 0.279 53 L C -0.341 176.535 176.870 0.009 0.000 1.054 53 L CA -0.640 54.207 54.840 0.011 0.000 0.804 53 L CB 1.305 43.371 42.059 0.013 0.000 1.200 53 L HN 0.438 nan 8.230 nan 0.000 0.436 54 Q N 2.254 122.060 119.800 0.010 0.000 2.399 54 Q HA 0.355 4.692 4.340 -0.005 0.000 0.276 54 Q C -0.231 175.775 176.000 0.009 0.000 1.098 54 Q CA -0.769 55.038 55.803 0.008 0.000 0.827 54 Q CB 1.945 30.687 28.738 0.007 0.000 1.386 54 Q HN 0.782 nan 8.270 nan 0.000 0.443 55 N N 1.485 120.190 118.700 0.007 0.000 1.997 55 N HA -0.189 4.548 4.740 -0.005 0.000 0.198 55 N C 0.572 176.088 175.510 0.009 0.000 1.070 55 N CA 1.997 55.052 53.050 0.007 0.000 0.864 55 N CB -0.550 37.940 38.487 0.005 0.000 1.066 55 N HN 0.797 nan 8.380 nan 0.000 0.425 56 E N 2.356 122.561 120.200 0.008 0.000 2.384 56 E HA 0.095 4.442 4.350 -0.005 0.000 0.266 56 E C -0.233 176.375 176.600 0.013 0.000 1.012 56 E CA -0.410 55.995 56.400 0.009 0.000 0.901 56 E CB -0.566 29.137 29.700 0.006 0.000 0.967 56 E HN 0.517 nan 8.360 nan 0.000 0.435 57 E N 1.624 121.834 120.200 0.017 0.000 2.414 57 E HA 0.359 4.706 4.350 -0.005 0.000 0.263 57 E C 0.803 177.418 176.600 0.025 0.000 1.000 57 E CA -0.142 56.273 56.400 0.025 0.000 0.914 57 E CB 0.798 30.517 29.700 0.032 0.000 0.948 57 E HN 0.559 nan 8.360 nan 0.000 0.444 58 G N 2.292 111.109 108.800 0.028 0.000 2.494 58 G HA2 0.053 4.010 3.960 -0.005 0.000 0.270 58 G HA3 0.053 4.010 3.960 -0.005 0.000 0.270 58 G C -0.323 174.600 174.900 0.038 0.000 1.423 58 G CA -0.665 44.449 45.100 0.025 0.000 1.055 58 G HN 0.569 nan 8.290 nan 0.000 0.536 59 E N 1.263 121.483 120.200 0.033 0.000 2.044 59 E HA 0.204 4.551 4.350 -0.005 0.000 0.282 59 E C 0.368 177.012 176.600 0.073 0.000 1.031 59 E CA -0.108 56.324 56.400 0.052 0.000 0.824 59 E CB 0.612 30.327 29.700 0.025 0.000 1.076 59 E HN 0.508 nan 8.360 nan 0.000 0.395 60 T N 0.121 114.757 114.554 0.136 0.000 2.913 60 T HA 0.270 4.618 4.350 -0.005 0.000 0.297 60 T C 0.780 175.621 174.700 0.234 0.000 1.029 60 T CA -0.497 61.701 62.100 0.163 0.000 1.104 60 T CB 0.978 69.952 68.868 0.177 0.000 0.964 60 T HN 0.217 nan 8.240 nan 0.000 0.532 61 T N 0.845 115.475 114.554 0.127 0.000 3.111 61 T HA 0.183 4.530 4.350 -0.005 0.000 0.284 61 T C 1.884 176.590 174.700 0.009 0.000 0.983 61 T CA -0.363 61.756 62.100 0.031 0.000 0.900 61 T CB 0.150 68.964 68.868 -0.089 0.000 1.132 61 T HN 0.571 nan 8.240 nan 0.000 0.531 62 S N 2.521 118.280 115.700 0.097 0.000 2.349 62 S HA -0.189 4.278 4.470 -0.005 0.000 0.216 62 S C 2.142 176.734 174.600 -0.014 0.000 1.033 62 S CA 1.691 59.942 58.200 0.086 0.000 1.021 62 S CB -0.626 62.654 63.200 0.132 0.000 0.968 62 S HN 0.810 nan 8.310 nan 0.000 0.426 63 H N 2.287 121.320 119.070 -0.062 0.000 2.330 63 H HA -0.155 4.398 4.556 -0.005 0.000 0.290 63 H C 1.997 177.246 175.328 -0.133 0.000 1.111 63 H CA 1.832 57.829 56.048 -0.085 0.000 1.226 63 H CB -1.236 28.475 29.762 -0.085 0.000 1.355 63 H HN 0.358 nan 8.280 nan 0.000 0.485 64 L N 0.046 120.820 121.223 -0.749 0.000 1.993 64 L HA -0.105 4.232 4.340 -0.005 0.000 0.206 64 L C 3.229 179.900 176.870 -0.332 0.000 1.074 64 L CA 1.448 56.011 54.840 -0.461 0.000 0.746 64 L CB -0.499 41.288 42.059 -0.454 0.000 0.896 64 L HN 0.215 nan 8.230 nan 0.000 0.435 65 M N 0.177 119.660 119.600 -0.194 0.000 2.255 65 M HA -0.191 4.286 4.480 -0.005 0.000 0.259 65 M C 1.884 178.140 176.300 -0.073 0.000 1.071 65 M CA 2.104 57.364 55.300 -0.066 0.000 1.074 65 M CB -0.481 32.286 32.600 0.278 0.000 1.384 65 M HN 0.364 nan 8.290 nan 0.000 0.415 66 G N 0.413 109.043 108.800 -0.283 0.000 2.496 66 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.214 66 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.214 66 G C 1.197 175.633 174.900 -0.773 0.000 1.234 66 G CA 0.849 45.542 45.100 -0.678 0.000 0.807 66 G HN 0.422 nan 8.290 nan 0.000 0.543 67 M N -0.229 118.905 119.600 -0.776 0.000 2.108 67 M HA -0.035 4.443 4.480 -0.005 0.000 0.257 67 M C 1.962 178.155 176.300 -0.180 0.000 1.071 67 M CA 1.102 56.141 55.300 -0.435 0.000 1.093 67 M CB -0.622 31.796 32.600 -0.303 0.000 1.345 67 M HN 0.247 nan 8.290 nan 0.000 0.403 68 F N -0.315 119.419 119.950 -0.360 0.000 1.980 68 F HA -0.265 4.259 4.527 -0.005 0.000 0.298 68 F C 1.841 177.467 175.800 -0.290 0.000 1.255 68 F CA 2.056 59.817 58.000 -0.398 0.000 1.179 68 F CB -1.317 37.257 39.000 -0.710 0.000 0.957 68 F HN 0.168 nan 8.300 nan 0.000 0.507 69 Y N 0.857 121.095 120.300 -0.103 0.000 2.283 69 Y HA -0.249 4.298 4.550 -0.005 0.000 0.285 69 Y C 2.459 178.297 175.900 -0.104 0.000 1.176 69 Y CA 1.474 59.480 58.100 -0.157 0.000 1.229 69 Y CB -0.782 37.686 38.460 0.013 0.000 0.975 69 Y HN 0.111 nan 8.280 nan 0.000 0.537 70 R N -0.894 119.645 120.500 0.066 0.000 2.057 70 R HA 0.004 4.341 4.340 -0.005 0.000 0.224 70 R C 2.046 178.407 176.300 0.103 0.000 1.136 70 R CA 1.522 57.693 56.100 0.119 0.000 0.968 70 R CB -1.564 28.865 30.300 0.215 0.000 0.863 70 R HN 0.201 nan 8.270 nan 0.000 0.433 71 T N 1.602 116.220 114.554 0.106 0.000 3.077 71 T HA -0.032 4.315 4.350 -0.005 0.000 0.269 71 T C 2.214 176.931 174.700 0.027 0.000 1.146 71 T CA 1.273 63.460 62.100 0.145 0.000 1.091 71 T CB -0.588 68.441 68.868 0.267 0.000 0.892 71 T HN 0.328 nan 8.240 nan 0.000 0.533 72 I N 1.322 121.848 120.570 -0.074 0.000 2.260 72 I HA 0.230 4.397 4.170 -0.005 0.000 0.237 72 I C 2.590 178.690 176.117 -0.029 0.000 1.075 72 I CA 1.539 62.765 61.300 -0.123 0.000 1.376 72 I CB -1.192 36.642 38.000 -0.276 0.000 1.107 72 I HN 0.211 nan 8.210 nan 0.000 0.420 73 R N -0.429 120.073 120.500 0.002 0.000 2.133 73 R HA -0.233 4.104 4.340 -0.005 0.000 0.247 73 R C 2.313 178.634 176.300 0.036 0.000 1.151 73 R CA 2.334 58.451 56.100 0.028 0.000 0.971 73 R CB -0.399 29.930 30.300 0.048 0.000 0.866 73 R HN 0.729 nan 8.270 nan 0.000 0.447 74 M N -0.537 119.089 119.600 0.043 0.000 2.126 74 M HA -0.248 4.230 4.480 -0.005 0.000 0.259 74 M C 2.368 178.693 176.300 0.041 0.000 1.073 74 M CA 1.697 57.023 55.300 0.043 0.000 1.103 74 M CB -0.334 32.293 32.600 0.045 0.000 1.284 74 M HN 0.185 nan 8.290 nan 0.000 0.420 75 M N -0.234 119.394 119.600 0.046 0.000 2.144 75 M HA -0.235 4.243 4.480 -0.005 0.000 0.260 75 M C 1.835 178.150 176.300 0.025 0.000 1.067 75 M CA 1.636 56.962 55.300 0.044 0.000 1.095 75 M CB -1.297 31.343 32.600 0.067 0.000 1.365 75 M HN 0.371 nan 8.290 nan 0.000 0.406 76 E N -0.319 119.894 120.200 0.020 0.000 2.478 76 E HA -0.134 4.213 4.350 -0.005 0.000 0.198 76 E C 0.804 177.420 176.600 0.028 0.000 1.046 76 E CA 0.574 56.984 56.400 0.016 0.000 0.870 76 E CB 0.088 29.793 29.700 0.009 0.000 0.818 76 E HN 0.442 nan 8.360 nan 0.000 0.527 77 N N -1.335 117.391 118.700 0.043 0.000 2.184 77 N HA 0.153 4.890 4.740 -0.005 0.000 0.206 77 N C 0.353 175.922 175.510 0.099 0.000 1.151 77 N CA 0.617 53.710 53.050 0.072 0.000 0.878 77 N CB 1.502 40.040 38.487 0.086 0.000 1.014 77 N HN 0.205 nan 8.380 nan 0.000 0.512 78 G N 0.303 109.139 108.800 0.061 0.000 2.175 78 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.244 78 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.244 78 G C -0.011 174.899 174.900 0.017 0.000 0.982 78 G CA -0.279 44.858 45.100 0.061 0.000 0.641 78 G HN 0.228 nan 8.290 nan 0.000 0.527 79 I N 0.736 121.316 120.570 0.017 0.000 2.416 79 I HA 0.345 4.512 4.170 -0.005 0.000 0.288 79 I C 0.120 176.207 176.117 -0.049 0.000 1.051 79 I CA -0.380 60.912 61.300 -0.012 0.000 1.375 79 I CB 1.226 39.233 38.000 0.013 0.000 1.407 79 I HN -0.153 nan 8.210 nan 0.000 0.516 80 K N 8.109 128.427 120.400 -0.137 0.000 2.300 80 K HA 0.386 4.703 4.320 -0.005 0.000 0.264 80 K C -2.527 174.223 176.600 0.249 0.000 1.083 80 K CA -1.733 54.423 56.287 -0.219 0.000 0.958 80 K CB 0.703 32.558 32.500 -1.075 0.000 1.318 80 K HN 0.162 nan 8.250 nan 0.000 0.448 81 P HA 0.176 nan 4.420 nan 0.000 0.277 81 P C -0.847 176.541 177.300 0.147 0.000 1.240 81 P CA -0.615 62.559 63.100 0.122 0.000 0.798 81 P CB 1.004 32.584 31.700 -0.199 0.000 0.979 82 V N 3.065 122.955 119.914 -0.041 0.000 2.380 82 V HA 0.206 4.324 4.120 -0.005 0.000 0.268 82 V C -0.663 175.385 176.094 -0.075 0.000 1.008 82 V CA -0.661 61.608 62.300 -0.051 0.000 0.823 82 V CB -0.510 31.344 31.823 0.052 0.000 1.053 82 V HN 0.412 nan 8.190 nan 0.000 0.446 83 Y N 2.195 122.523 120.300 0.047 0.000 2.597 83 Y HA 0.334 4.881 4.550 -0.004 0.000 0.336 83 Y C 0.544 176.435 175.900 -0.016 0.000 1.216 83 Y CA 0.177 58.261 58.100 -0.025 0.000 1.463 83 Y CB 0.868 39.290 38.460 -0.063 0.000 1.303 83 Y HN 0.341 nan 8.280 nan 0.000 0.576 84 V N 5.508 125.459 119.914 0.062 0.000 2.445 84 V HA 0.234 4.351 4.120 -0.005 0.000 0.283 84 V C -0.731 175.364 176.094 0.002 0.000 1.014 84 V CA -1.179 61.169 62.300 0.080 0.000 0.852 84 V CB 0.286 32.149 31.823 0.068 0.000 1.021 84 V HN 0.467 nan 8.190 nan 0.000 0.435 85 F N 2.165 122.197 119.950 0.138 0.000 2.429 85 F HA 0.353 4.878 4.527 -0.005 0.000 0.348 85 F C 1.149 176.994 175.800 0.074 0.000 1.109 85 F CA -0.116 57.946 58.000 0.103 0.000 1.232 85 F CB 0.505 39.560 39.000 0.093 0.000 1.157 85 F HN 0.453 nan 8.300 nan 0.000 0.564 86 D N 0.720 121.256 120.400 0.227 0.000 2.372 86 D HA 0.334 4.971 4.640 -0.005 0.000 0.243 86 D C 0.720 177.094 176.300 0.123 0.000 1.297 86 D CA 0.295 54.377 54.000 0.136 0.000 0.958 86 D CB 0.455 41.319 40.800 0.107 0.000 1.114 86 D HN 0.616 nan 8.370 nan 0.000 0.496 87 G N -0.983 107.862 108.800 0.075 0.000 2.844 87 G HA2 0.230 4.187 3.960 -0.005 0.000 0.204 87 G HA3 0.230 4.187 3.960 -0.005 0.000 0.204 87 G C -0.949 173.974 174.900 0.038 0.000 1.815 87 G CA -0.558 44.574 45.100 0.054 0.000 0.739 87 G HN 0.433 nan 8.290 nan 0.000 0.807 88 K N 1.707 122.123 120.400 0.027 0.000 2.389 88 K HA 0.519 4.836 4.320 -0.005 0.000 0.261 88 K C -2.960 173.654 176.600 0.023 0.000 1.014 88 K CA -1.574 54.725 56.287 0.021 0.000 0.920 88 K CB 2.218 34.726 32.500 0.014 0.000 1.149 88 K HN -0.001 nan 8.250 nan 0.000 0.444 89 P HA 0.019 nan 4.420 nan 0.000 0.264 89 P C -2.347 174.970 177.300 0.029 0.000 1.179 89 P CA -0.453 62.666 63.100 0.031 0.000 0.763 89 P CB -0.166 31.551 31.700 0.029 0.000 0.806 90 P HA 0.078 nan 4.420 nan 0.000 0.272 90 P C 0.238 177.554 177.300 0.027 0.000 1.223 90 P CA -0.080 63.040 63.100 0.032 0.000 0.784 90 P CB 0.352 32.078 31.700 0.045 0.000 0.923 91 Q N 1.499 121.311 119.800 0.021 0.000 2.336 91 Q HA 0.067 4.404 4.340 -0.005 0.000 0.231 91 Q C -0.617 175.395 176.000 0.020 0.000 0.900 91 Q CA 0.631 56.444 55.803 0.018 0.000 0.966 91 Q CB -0.488 28.257 28.738 0.012 0.000 1.219 91 Q HN 0.308 nan 8.270 nan 0.000 0.412 92 L N 0.498 121.737 121.223 0.026 0.000 2.581 92 L HA 0.196 4.533 4.340 -0.005 0.000 0.241 92 L C 1.405 178.296 176.870 0.035 0.000 1.265 92 L CA -0.109 54.748 54.840 0.030 0.000 0.954 92 L CB 0.119 42.196 42.059 0.030 0.000 1.269 92 L HN 0.106 nan 8.230 nan 0.000 0.475 93 K N 1.324 121.743 120.400 0.031 0.000 1.977 93 K HA -0.153 4.164 4.320 -0.005 0.000 0.218 93 K C 1.374 177.996 176.600 0.035 0.000 1.051 93 K CA 1.767 58.072 56.287 0.030 0.000 0.953 93 K CB -0.591 31.924 32.500 0.025 0.000 0.727 93 K HN 0.490 nan 8.250 nan 0.000 0.445 94 S N -1.212 114.513 115.700 0.042 0.000 2.540 94 S HA 0.307 4.774 4.470 -0.005 0.000 0.272 94 S C 1.649 176.281 174.600 0.052 0.000 1.357 94 S CA 1.558 59.787 58.200 0.048 0.000 1.011 94 S CB -0.452 62.786 63.200 0.063 0.000 0.852 94 S HN 2.007 nan 8.310 nan 0.000 0.535 95 G N 1.734 110.564 108.800 0.050 0.000 2.267 95 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.257 95 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.257 95 G C 0.537 175.460 174.900 0.039 0.000 0.998 95 G CA 1.536 46.666 45.100 0.049 0.000 0.620 95 G HN 1.092 nan 8.290 nan 0.000 0.529 96 E N -1.499 118.722 120.200 0.035 0.000 2.932 96 E HA 0.306 4.653 4.350 -0.005 0.000 0.275 96 E C 0.773 177.386 176.600 0.022 0.000 1.151 96 E CA 0.311 56.729 56.400 0.030 0.000 1.978 96 E CB -0.541 29.180 29.700 0.035 0.000 2.499 96 E HN 0.564 nan 8.360 nan 0.000 1.028 97 L N 0.676 121.913 121.223 0.023 0.000 2.479 97 L HA 0.507 4.844 4.340 -0.005 0.000 0.249 97 L C 0.767 177.648 176.870 0.018 0.000 1.178 97 L CA 0.635 55.485 54.840 0.017 0.000 0.811 97 L CB 0.902 42.972 42.059 0.019 0.000 1.187 97 L HN 0.642 nan 8.230 nan 0.000 0.480 98 A N 0.389 123.217 122.820 0.013 0.000 3.721 98 A HA -0.207 4.110 4.320 -0.005 0.000 0.270 98 A C 0.563 178.155 177.584 0.013 0.000 1.036 98 A CA 1.344 53.390 52.037 0.014 0.000 1.102 98 A CB -1.614 17.398 19.000 0.019 0.000 1.100 98 A HN 0.532 nan 8.150 nan 0.000 0.887 99 K N 0.344 120.752 120.400 0.013 0.000 2.363 99 K HA 0.383 4.700 4.320 -0.005 0.000 0.240 99 K C 0.998 177.602 176.600 0.007 0.000 1.169 99 K CA -0.147 56.148 56.287 0.012 0.000 1.131 99 K CB 0.100 32.610 32.500 0.015 0.000 1.771 99 K HN 0.656 nan 8.250 nan 0.000 0.380 100 R N -0.689 119.814 120.500 0.005 0.000 2.307 100 R HA 0.060 4.397 4.340 -0.005 0.000 0.200 100 R C 1.821 178.124 176.300 0.005 0.000 0.893 100 R CA 0.143 56.245 56.100 0.003 0.000 1.042 100 R CB 0.410 30.710 30.300 0.001 0.000 1.059 100 R HN 0.158 nan 8.270 nan 0.000 0.530 101 S N 1.218 116.922 115.700 0.007 0.000 2.414 101 S HA -0.118 4.349 4.470 -0.005 0.000 0.227 101 S C 1.754 176.359 174.600 0.008 0.000 1.022 101 S CA 1.077 59.282 58.200 0.007 0.000 0.958 101 S CB 0.194 63.399 63.200 0.007 0.000 0.797 101 S HN 0.340 nan 8.310 nan 0.000 0.493 102 E N 0.404 120.610 120.200 0.010 0.000 2.299 102 E HA 0.021 4.368 4.350 -0.005 0.000 0.193 102 E C 1.424 178.032 176.600 0.013 0.000 0.998 102 E CA 0.495 56.902 56.400 0.012 0.000 0.851 102 E CB -0.051 29.657 29.700 0.015 0.000 0.795 102 E HN 0.415 nan 8.360 nan 0.000 0.492 103 R N 1.423 121.929 120.500 0.010 0.000 3.541 103 R HA 0.199 4.536 4.340 -0.005 0.000 0.277 103 R C 0.915 177.220 176.300 0.009 0.000 1.539 103 R CA -0.178 55.928 56.100 0.009 0.000 1.338 103 R CB -0.769 29.532 30.300 0.002 0.000 1.343 103 R HN -0.102 nan 8.270 nan 0.000 0.623 104 R N 0.335 120.841 120.500 0.011 0.000 3.351 104 R HA 0.361 4.698 4.340 -0.005 0.000 0.296 104 R C 0.916 177.222 176.300 0.011 0.000 1.427 104 R CA -0.095 56.010 56.100 0.010 0.000 1.257 104 R CB -0.724 29.581 30.300 0.008 0.000 1.378 104 R HN 0.394 nan 8.270 nan 0.000 0.610 105 A N -0.341 122.488 122.820 0.014 0.000 2.220 105 A HA 0.107 4.424 4.320 -0.005 0.000 0.211 105 A C 1.413 179.007 177.584 0.015 0.000 1.176 105 A CA 0.077 52.123 52.037 0.016 0.000 0.834 105 A CB -0.005 19.008 19.000 0.021 0.000 0.868 105 A HN 0.504 nan 8.150 nan 0.000 0.488 106 E N 0.341 120.549 120.200 0.013 0.000 2.219 106 E HA -0.195 4.152 4.350 -0.005 0.000 0.198 106 E C 2.031 178.638 176.600 0.011 0.000 0.998 106 E CA 1.195 57.602 56.400 0.012 0.000 0.818 106 E CB -0.183 29.523 29.700 0.009 0.000 0.741 106 E HN 0.655 nan 8.360 nan 0.000 0.477 107 A N 1.177 124.002 122.820 0.010 0.000 1.911 107 A HA -0.121 4.196 4.320 -0.005 0.000 0.212 107 A C 2.098 179.687 177.584 0.009 0.000 1.189 107 A CA 0.694 52.736 52.037 0.008 0.000 0.639 107 A CB -0.201 18.803 19.000 0.007 0.000 0.839 107 A HN 0.186 nan 8.150 nan 0.000 0.449 108 E N 0.807 121.013 120.200 0.010 0.000 2.065 108 E HA -0.236 4.111 4.350 -0.005 0.000 0.201 108 E C 1.167 177.774 176.600 0.011 0.000 1.016 108 E CA 1.828 58.235 56.400 0.011 0.000 0.818 108 E CB -0.281 29.426 29.700 0.013 0.000 0.749 108 E HN 0.418 nan 8.360 nan 0.000 0.453 109 K N 1.619 122.027 120.400 0.013 0.000 2.121 109 K HA 0.021 4.338 4.320 -0.005 0.000 0.235 109 K C 0.736 177.343 176.600 0.012 0.000 1.200 109 K CA 0.486 56.781 56.287 0.014 0.000 1.115 109 K CB -0.109 32.401 32.500 0.017 0.000 1.474 109 K HN 0.443 nan 8.250 nan 0.000 0.295 110 Q N 0.645 120.451 119.800 0.010 0.000 1.812 110 Q HA 0.121 4.458 4.340 -0.005 0.000 0.196 110 Q C 1.119 177.124 176.000 0.008 0.000 0.679 110 Q CA 0.106 55.914 55.803 0.008 0.000 0.793 110 Q CB 0.133 28.876 28.738 0.007 0.000 1.215 110 Q HN 0.560 nan 8.270 nan 0.000 0.412 111 L N 0.699 121.927 121.223 0.008 0.000 1.988 111 L HA -0.123 4.214 4.340 -0.005 0.000 0.207 111 L C 1.558 178.433 176.870 0.007 0.000 1.071 111 L CA 1.835 56.679 54.840 0.007 0.000 0.744 111 L CB -0.380 41.683 42.059 0.007 0.000 0.893 111 L HN 0.250 nan 8.230 nan 0.000 0.433 112 Q N -1.448 118.357 119.800 0.008 0.000 1.942 112 Q HA -0.374 3.963 4.340 -0.005 0.000 0.173 112 Q C 1.053 177.058 176.000 0.007 0.000 2.935 112 Q CA 2.568 58.376 55.803 0.008 0.000 0.188 112 Q CB -1.429 27.313 28.738 0.008 0.000 0.219 112 Q HN 0.582 nan 8.270 nan 0.000 0.363 121 Q N -0.998 118.807 119.800 0.008 0.000 2.253 121 Q HA 0.518 4.855 4.340 -0.005 0.000 0.210 121 Q C 1.167 177.172 176.000 0.009 0.000 0.907 121 Q CA 2.040 57.848 55.803 0.008 0.000 0.948 121 Q CB -0.447 28.296 28.738 0.007 0.000 1.033 121 Q HN 1.551 nan 8.270 nan 0.000 0.471 122 E N -1.901 118.304 120.200 0.009 0.000 2.639 122 E HA 0.549 4.896 4.350 -0.005 0.000 0.225 122 E C 1.496 178.103 176.600 0.011 0.000 0.921 122 E CA 1.119 57.525 56.400 0.010 0.000 1.184 122 E CB -0.039 29.666 29.700 0.008 0.000 1.160 122 E HN 0.961 nan 8.360 nan 0.000 0.547 123 V N -0.634 119.287 119.914 0.011 0.000 3.484 123 V HA 0.536 4.653 4.120 -0.005 0.000 0.252 123 V C 2.114 178.216 176.094 0.014 0.000 1.282 123 V CA 1.531 63.838 62.300 0.012 0.000 1.104 123 V CB 0.435 32.264 31.823 0.011 0.000 0.868 123 V HN 0.413 nan 8.190 nan 0.000 0.457 124 E N 0.518 120.726 120.200 0.013 0.000 2.418 124 E HA -0.133 4.214 4.350 -0.005 0.000 0.197 124 E C 1.985 178.596 176.600 0.017 0.000 1.026 124 E CA 1.140 57.548 56.400 0.014 0.000 0.862 124 E CB -0.364 29.343 29.700 0.012 0.000 0.799 124 E HN 0.801 nan 8.360 nan 0.000 0.518 125 K N -1.213 119.197 120.400 0.018 0.000 2.444 125 K HA 0.160 4.477 4.320 -0.005 0.000 0.193 125 K C 1.241 177.856 176.600 0.025 0.000 1.024 125 K CA 0.531 56.831 56.287 0.021 0.000 1.077 125 K CB -0.584 31.927 32.500 0.018 0.000 0.833 125 K HN 0.404 nan 8.250 nan 0.000 0.517 126 F N 1.509 121.473 119.950 0.024 0.000 2.726 126 F HA 0.060 4.585 4.527 -0.005 0.000 0.296 126 F C 1.461 177.279 175.800 0.031 0.000 1.250 126 F CA 0.887 58.903 58.000 0.027 0.000 1.434 126 F CB -0.890 38.124 39.000 0.023 0.000 1.043 126 F HN 0.204 nan 8.300 nan 0.000 0.508 127 T N -2.118 112.456 114.554 0.034 0.000 3.086 127 T HA 0.048 4.395 4.350 -0.005 0.000 0.250 127 T C 1.701 176.430 174.700 0.049 0.000 1.074 127 T CA 0.730 62.852 62.100 0.037 0.000 0.988 127 T CB -0.555 68.333 68.868 0.033 0.000 0.988 127 T HN 0.645 nan 8.240 nan 0.000 0.530 128 K N 0.234 120.668 120.400 0.057 0.000 2.366 128 K HA 0.065 4.382 4.320 -0.005 0.000 0.198 128 K C 2.877 179.536 176.600 0.097 0.000 1.044 128 K CA 0.788 57.124 56.287 0.082 0.000 0.973 128 K CB -0.071 32.476 32.500 0.078 0.000 0.767 128 K HN 0.337 nan 8.250 nan 0.000 0.475 129 R N 1.569 122.110 120.500 0.069 0.000 2.066 129 R HA -0.026 4.311 4.340 -0.005 0.000 0.232 129 R C 2.032 178.359 176.300 0.044 0.000 1.131 129 R CA 1.531 57.665 56.100 0.058 0.000 0.955 129 R CB -1.513 28.811 30.300 0.040 0.000 0.851 129 R HN 0.328 nan 8.270 nan 0.000 0.432 130 L N 0.835 122.083 121.223 0.041 0.000 2.549 130 L HA 0.045 4.382 4.340 -0.005 0.000 0.230 130 L C 0.200 177.098 176.870 0.046 0.000 1.162 130 L CA 0.834 55.694 54.840 0.034 0.000 0.834 130 L CB 0.202 42.281 42.059 0.033 0.000 0.947 130 L HN 0.192 nan 8.230 nan 0.000 0.452 131 V N 0.676 120.632 119.914 0.070 0.000 2.966 131 V HA 0.117 4.234 4.120 -0.005 0.000 0.378 131 V C 1.174 177.321 176.094 0.089 0.000 1.279 131 V CA -0.035 62.326 62.300 0.101 0.000 1.439 131 V CB -0.100 31.805 31.823 0.137 0.000 1.451 131 V HN 0.239 nan 8.190 nan 0.000 0.570 132 K N 1.346 121.737 120.400 -0.015 0.000 2.372 132 K HA 0.129 4.446 4.320 -0.005 0.000 0.200 132 K C 0.897 177.445 176.600 -0.087 0.000 1.022 132 K CA 0.145 56.322 56.287 -0.183 0.000 1.125 132 K CB 0.723 33.118 32.500 -0.174 0.000 0.855 132 K HN 0.533 nan 8.250 nan 0.000 0.524 133 V N 1.765 121.692 119.914 0.022 0.000 2.107 133 V HA -0.048 4.069 4.120 -0.005 0.000 0.229 133 V C 1.402 177.594 176.094 0.163 0.000 1.545 133 V CA 0.788 63.133 62.300 0.076 0.000 1.546 133 V CB -1.986 29.910 31.823 0.122 0.000 1.542 133 V HN 0.178 nan 8.190 nan 0.000 0.492 134 T N 0.403 115.014 114.554 0.095 0.000 2.915 134 T HA -0.120 4.227 4.350 -0.005 0.000 0.269 134 T C 1.330 176.093 174.700 0.104 0.000 1.071 134 T CA 0.755 62.959 62.100 0.173 0.000 1.132 134 T CB -0.189 68.731 68.868 0.087 0.000 0.878 134 T HN 0.954 nan 8.240 nan 0.000 0.479 135 K N 0.890 121.267 120.400 -0.037 0.000 2.089 135 K HA -0.346 3.971 4.320 -0.005 0.000 0.103 135 K C 0.343 176.841 176.600 -0.170 0.000 1.220 135 K CA 1.791 57.980 56.287 -0.163 0.000 0.527 135 K CB -1.118 31.185 32.500 -0.330 0.000 0.515 135 K HN 0.265 nan 8.250 nan 0.000 1.010 136 Q N 0.669 120.290 119.800 -0.297 0.000 2.324 136 Q HA 0.180 4.517 4.340 -0.005 0.000 0.373 136 Q C 0.149 176.034 176.000 -0.192 0.000 0.909 136 Q CA 0.017 55.708 55.803 -0.187 0.000 1.135 136 Q CB 0.694 29.347 28.738 -0.141 0.000 1.313 136 Q HN 0.459 nan 8.270 nan 0.000 0.417 137 H N -0.738 118.288 119.070 -0.073 0.000 2.551 137 H HA 0.081 4.634 4.556 -0.005 0.000 0.266 137 H C 0.750 176.129 175.328 0.086 0.000 0.977 137 H CA 0.439 56.413 56.048 -0.124 0.000 1.163 137 H CB 0.497 30.115 29.762 -0.239 0.000 1.381 137 H HN 0.327 nan 8.280 nan 0.000 0.581 138 N N 0.946 119.731 118.700 0.141 0.000 2.092 138 N HA -0.118 4.619 4.740 -0.005 0.000 0.189 138 N C 1.333 176.764 175.510 -0.131 0.000 1.040 138 N CA 1.140 54.221 53.050 0.052 0.000 0.845 138 N CB -0.201 38.237 38.487 -0.083 0.000 1.017 138 N HN 0.220 nan 8.380 nan 0.000 0.426 139 D N 0.180 120.503 120.400 -0.127 0.000 2.351 139 D HA -0.088 4.549 4.640 -0.005 0.000 0.216 139 D C 1.725 178.011 176.300 -0.023 0.000 0.968 139 D CA 1.188 55.109 54.000 -0.132 0.000 0.899 139 D CB -0.219 40.518 40.800 -0.105 0.000 0.907 139 D HN 0.651 nan 8.370 nan 0.000 0.514 140 E N -0.133 120.123 120.200 0.093 0.000 2.250 140 E HA -0.003 4.344 4.350 -0.005 0.000 0.192 140 E C 2.127 178.897 176.600 0.282 0.000 0.986 140 E CA 0.432 56.996 56.400 0.274 0.000 0.849 140 E CB -0.801 29.151 29.700 0.419 0.000 0.797 140 E HN 0.320 nan 8.360 nan 0.000 0.482 141 C N 0.551 119.965 119.300 0.190 0.000 2.518 141 C HA 0.184 4.641 4.460 -0.005 0.000 0.283 141 C C 2.522 177.485 174.990 -0.046 0.000 1.351 141 C CA 0.592 59.678 59.018 0.112 0.000 1.745 141 C CB -0.110 27.727 27.740 0.163 0.000 2.107 141 C HN 0.571 nan 8.230 nan 0.000 0.502 142 K N 0.259 120.537 120.400 -0.204 0.000 2.209 142 K HA -0.203 4.114 4.320 -0.005 0.000 0.204 142 K C 1.758 178.152 176.600 -0.343 0.000 1.048 142 K CA 1.154 57.080 56.287 -0.603 0.000 0.940 142 K CB -0.358 31.631 32.500 -0.852 0.000 0.729 142 K HN 0.722 nan 8.250 nan 0.000 0.451 143 H N 0.408 119.298 119.070 -0.300 0.000 2.363 143 H HA -0.073 4.480 4.556 -0.005 0.000 0.301 143 H C 2.223 177.358 175.328 -0.323 0.000 1.074 143 H CA 0.764 56.602 56.048 -0.350 0.000 1.354 143 H CB 0.258 29.697 29.762 -0.540 0.000 1.397 143 H HN 0.056 nan 8.280 nan 0.000 0.516 144 L N 1.121 122.241 121.223 -0.172 0.000 2.017 144 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 144 L C 2.138 178.999 176.870 -0.015 0.000 1.073 144 L CA 1.321 56.118 54.840 -0.071 0.000 0.745 144 L CB -0.735 41.363 42.059 0.066 0.000 0.894 144 L HN 0.311 nan 8.230 nan 0.000 0.432 145 L N -0.424 120.789 121.223 -0.016 0.000 2.012 145 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 145 L C 2.753 179.705 176.870 0.137 0.000 1.073 145 L CA 1.704 56.588 54.840 0.072 0.000 0.748 145 L CB -1.138 40.957 42.059 0.060 0.000 0.891 145 L HN 0.567 nan 8.230 nan 0.000 0.431 146 S N 0.210 116.003 115.700 0.154 0.000 2.382 146 S HA -0.127 4.340 4.470 -0.005 0.000 0.228 146 S C 1.890 176.543 174.600 0.088 0.000 1.027 146 S CA 0.897 59.209 58.200 0.187 0.000 0.991 146 S CB -0.612 62.709 63.200 0.203 0.000 0.823 146 S HN 0.389 nan 8.310 nan 0.000 0.469 147 L N 0.312 121.556 121.223 0.035 0.000 2.395 147 L HA 0.089 4.426 4.340 -0.005 0.000 0.218 147 L C 3.221 180.118 176.870 0.045 0.000 1.130 147 L CA 1.383 56.231 54.840 0.012 0.000 0.826 147 L CB -0.986 41.032 42.059 -0.068 0.000 0.941 147 L HN 0.568 nan 8.230 nan 0.000 0.451 148 M N -0.902 118.736 119.600 0.062 0.000 2.510 148 M HA 0.342 4.820 4.480 -0.005 0.000 0.256 148 M C 1.876 178.223 176.300 0.078 0.000 1.132 148 M CA 1.350 56.694 55.300 0.073 0.000 1.105 148 M CB -0.782 31.865 32.600 0.079 0.000 1.375 148 M HN 0.456 nan 8.290 nan 0.000 0.477 149 G N 0.297 109.142 108.800 0.075 0.000 2.399 149 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.216 149 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.216 149 G C 0.235 175.135 174.900 0.000 0.000 1.096 149 G CA -0.055 45.081 45.100 0.061 0.000 0.650 149 G HN 0.848 nan 8.290 nan 0.000 0.512 150 I N 4.078 124.655 120.570 0.011 0.000 3.017 150 I HA 0.261 4.428 4.170 -0.005 0.000 0.310 150 I C -1.838 174.183 176.117 -0.160 0.000 1.220 150 I CA -0.530 60.686 61.300 -0.141 0.000 1.450 150 I CB 0.292 38.341 38.000 0.082 0.000 1.317 150 I HN 0.071 nan 8.210 nan 0.000 0.570 151 P HA 0.333 nan 4.420 nan 0.000 0.300 151 P C -1.610 175.638 177.300 -0.086 0.000 1.326 151 P CA -0.457 62.421 63.100 -0.370 0.000 0.844 151 P CB 0.793 32.087 31.700 -0.677 0.000 0.992 152 Y N 1.807 122.101 120.300 -0.009 0.000 2.587 152 Y HA 0.889 5.436 4.550 -0.005 0.000 0.337 152 Y C -1.318 174.656 175.900 0.123 0.000 1.065 152 Y CA -1.703 56.489 58.100 0.153 0.000 1.126 152 Y CB 0.863 39.544 38.460 0.368 0.000 1.279 152 Y HN 0.023 nan 8.280 nan 0.000 0.489 153 L N 1.546 122.967 121.223 0.329 0.000 2.422 153 L HA 0.409 4.746 4.340 -0.005 0.000 0.264 153 L C -1.519 175.528 176.870 0.295 0.000 0.984 153 L CA -0.770 54.182 54.840 0.187 0.000 0.819 153 L CB 2.107 44.218 42.059 0.086 0.000 1.330 153 L HN 0.643 nan 8.230 nan 0.000 0.410 154 D N 2.102 122.617 120.400 0.192 0.000 2.467 154 D HA 0.575 5.212 4.640 -0.005 0.000 0.220 154 D C 0.132 176.497 176.300 0.108 0.000 1.103 154 D CA -0.054 54.054 54.000 0.181 0.000 0.886 154 D CB 1.206 42.070 40.800 0.107 0.000 1.025 154 D HN 0.721 nan 8.370 nan 0.000 0.514 155 A N 3.705 126.592 122.820 0.111 0.000 2.429 155 A HA 0.228 4.545 4.320 -0.005 0.000 0.242 155 A C -1.161 176.445 177.584 0.037 0.000 1.088 155 A CA -0.723 51.346 52.037 0.053 0.000 0.784 155 A CB 0.186 19.207 19.000 0.035 0.000 1.038 155 A HN 0.354 nan 8.150 nan 0.000 0.501 156 P HA -0.050 nan 4.420 nan 0.000 0.213 156 P C 0.742 178.047 177.300 0.009 0.000 1.170 156 P CA 1.815 64.918 63.100 0.004 0.000 0.893 156 P CB 0.202 31.895 31.700 -0.011 0.000 0.784 157 S N -2.548 113.150 115.700 -0.003 0.000 4.422 157 S HA 0.420 4.887 4.470 -0.005 0.000 0.210 157 S C 0.257 174.862 174.600 0.008 0.000 1.082 157 S CA -0.291 57.912 58.200 0.005 0.000 1.813 157 S CB -0.825 62.374 63.200 -0.002 0.000 0.877 157 S HN 0.020 nan 8.310 nan 0.000 0.755 158 E N 0.837 121.039 120.200 0.002 0.000 2.491 158 E HA 0.437 4.784 4.350 -0.005 0.000 0.250 158 E C 0.872 177.452 176.600 -0.034 0.000 1.061 158 E CA 0.267 56.676 56.400 0.015 0.000 0.942 158 E CB -0.653 29.080 29.700 0.056 0.000 0.957 158 E HN 0.684 nan 8.360 nan 0.000 0.480 159 A N 2.596 125.422 122.820 0.010 0.000 2.024 159 A HA 0.050 4.368 4.320 -0.005 0.000 0.220 159 A C 2.382 179.945 177.584 -0.035 0.000 1.164 159 A CA 2.189 54.225 52.037 -0.001 0.000 0.643 159 A CB -0.771 18.253 19.000 0.040 0.000 0.806 159 A HN 1.198 nan 8.150 nan 0.000 0.451 160 E N -0.361 119.840 120.200 0.001 0.000 2.114 160 E HA -0.133 4.214 4.350 -0.005 0.000 0.199 160 E C 2.232 178.767 176.600 -0.109 0.000 1.008 160 E CA 2.493 58.933 56.400 0.066 0.000 0.810 160 E CB -1.109 28.762 29.700 0.285 0.000 0.739 160 E HN 1.100 nan 8.360 nan 0.000 0.456 161 A N -0.026 122.420 122.820 -0.623 0.000 1.935 161 A HA 0.125 4.442 4.320 -0.005 0.000 0.214 161 A C 2.703 180.047 177.584 -0.401 0.000 1.178 161 A CA 1.630 53.042 52.037 -1.040 0.000 0.640 161 A CB -0.217 17.681 19.000 -1.837 0.000 0.825 161 A HN 0.407 nan 8.150 nan 0.000 0.447 162 S N -0.204 115.337 115.700 -0.265 0.000 2.359 162 S HA -0.259 4.208 4.470 -0.005 0.000 0.223 162 S C 1.989 176.541 174.600 -0.079 0.000 1.039 162 S CA 1.682 59.804 58.200 -0.130 0.000 1.042 162 S CB -0.860 62.297 63.200 -0.072 0.000 0.915 162 S HN 0.714 nan 8.310 nan 0.000 0.439 163 C N 1.801 121.067 119.300 -0.055 0.000 2.413 163 C HA -0.052 4.405 4.460 -0.005 0.000 0.277 163 C C 3.062 178.043 174.990 -0.015 0.000 1.228 163 C CA 0.547 59.555 59.018 -0.017 0.000 1.731 163 C CB -1.620 26.122 27.740 0.003 0.000 2.042 163 C HN 0.693 nan 8.230 nan 0.000 0.468 164 A N -0.006 122.807 122.820 -0.012 0.000 2.178 164 A HA 0.160 4.478 4.320 -0.005 0.000 0.218 164 A C 2.176 179.762 177.584 0.003 0.000 1.157 164 A CA 1.853 53.907 52.037 0.028 0.000 0.689 164 A CB -0.475 18.607 19.000 0.137 0.000 0.787 164 A HN 0.618 nan 8.150 nan 0.000 0.465 165 A N -0.212 122.587 122.820 -0.035 0.000 1.861 165 A HA 0.161 4.478 4.320 -0.005 0.000 0.212 165 A C 2.018 179.592 177.584 -0.016 0.000 1.199 165 A CA 0.985 53.004 52.037 -0.030 0.000 0.613 165 A CB -0.558 18.409 19.000 -0.055 0.000 0.846 165 A HN 0.405 nan 8.150 nan 0.000 0.446 166 L N 0.028 121.242 121.223 -0.015 0.000 2.043 166 L HA -0.232 4.105 4.340 -0.005 0.000 0.212 166 L C 2.529 179.398 176.870 -0.003 0.000 1.075 166 L CA 1.355 56.194 54.840 -0.002 0.000 0.752 166 L CB -0.727 41.337 42.059 0.009 0.000 0.891 166 L HN 0.259 nan 8.230 nan 0.000 0.432 167 V N -0.070 119.838 119.914 -0.011 0.000 2.255 167 V HA -0.313 3.804 4.120 -0.005 0.000 0.247 167 V C 2.449 178.528 176.094 -0.024 0.000 1.051 167 V CA 2.008 64.291 62.300 -0.028 0.000 1.018 167 V CB -0.619 31.173 31.823 -0.052 0.000 0.641 167 V HN 0.456 nan 8.190 nan 0.000 0.445 168 K N 0.916 121.307 120.400 -0.016 0.000 2.103 168 K HA -0.087 4.230 4.320 -0.005 0.000 0.207 168 K C 1.890 178.487 176.600 -0.005 0.000 1.048 168 K CA 1.517 57.798 56.287 -0.009 0.000 0.930 168 K CB -0.425 32.075 32.500 -0.000 0.000 0.716 168 K HN 0.465 nan 8.250 nan 0.000 0.444 169 A N 0.850 123.668 122.820 -0.004 0.000 2.265 169 A HA 0.189 4.506 4.320 -0.005 0.000 0.213 169 A C 1.522 179.103 177.584 -0.004 0.000 1.255 169 A CA 0.676 52.712 52.037 -0.002 0.000 0.862 169 A CB -0.981 18.019 19.000 -0.001 0.000 0.852 169 A HN 0.454 nan 8.150 nan 0.000 0.484 170 G N -0.042 108.753 108.800 -0.008 0.000 2.262 170 G HA2 -0.427 3.530 3.960 -0.005 0.000 0.269 170 G HA3 -0.427 3.530 3.960 -0.005 0.000 0.269 170 G C 1.090 175.978 174.900 -0.021 0.000 0.984 170 G CA 1.273 46.363 45.100 -0.017 0.000 0.649 170 G HN 0.575 nan 8.290 nan 0.000 0.548 171 K N -0.369 120.028 120.400 -0.005 0.000 2.616 171 K HA 0.500 4.817 4.320 -0.005 0.000 0.192 171 K C 0.457 177.073 176.600 0.026 0.000 1.031 171 K CA 0.837 57.128 56.287 0.008 0.000 1.004 171 K CB -0.021 32.491 32.500 0.019 0.000 0.810 171 K HN 0.750 nan 8.250 nan 0.000 0.497 172 V N -1.416 118.511 119.914 0.022 0.000 3.279 172 V HA 0.067 4.184 4.120 -0.005 0.000 0.281 172 V C -0.827 175.310 176.094 0.071 0.000 1.601 172 V CA -1.057 61.275 62.300 0.052 0.000 1.044 172 V CB 1.183 33.044 31.823 0.063 0.000 1.205 172 V HN 0.060 nan 8.190 nan 0.000 0.464 173 Y N 3.041 123.325 120.300 -0.027 0.000 2.243 173 Y HA 0.693 5.240 4.550 -0.006 0.000 0.293 173 Y C 0.495 176.402 175.900 0.011 0.000 1.124 173 Y CA 1.408 59.499 58.100 -0.015 0.000 1.159 173 Y CB 0.363 38.816 38.460 -0.012 0.000 1.008 173 Y HN 1.066 nan 8.280 nan 0.000 0.527 174 A N -0.713 122.032 122.820 -0.124 0.000 2.566 174 A HA 0.708 5.025 4.320 -0.005 0.000 0.290 174 A C -1.528 176.019 177.584 -0.062 0.000 1.071 174 A CA -0.559 51.355 52.037 -0.205 0.000 0.658 174 A CB -0.266 18.508 19.000 -0.377 0.000 1.285 174 A HN 0.517 nan 8.150 nan 0.000 0.427 175 A N 0.078 122.866 122.820 -0.054 0.000 2.301 175 A HA 0.717 5.034 4.320 -0.005 0.000 0.298 175 A C 0.329 177.904 177.584 -0.015 0.000 1.185 175 A CA 0.224 52.253 52.037 -0.013 0.000 0.830 175 A CB 0.377 19.387 19.000 0.016 0.000 1.112 175 A HN 2.350 nan 8.150 nan 0.000 0.508 176 A N 3.040 125.853 122.820 -0.011 0.000 2.444 176 A HA 0.668 4.985 4.320 -0.005 0.000 0.332 176 A C 0.011 177.602 177.584 0.011 0.000 1.430 176 A CA -0.186 51.840 52.037 -0.018 0.000 0.975 176 A CB -0.077 18.903 19.000 -0.035 0.000 1.147 176 A HN 0.833 nan 8.150 nan 0.000 0.524 177 T N 0.732 115.300 114.554 0.023 0.000 2.942 177 T HA 0.251 4.598 4.350 -0.005 0.000 0.327 177 T C 0.301 175.031 174.700 0.051 0.000 1.360 177 T CA -0.521 61.602 62.100 0.038 0.000 1.055 177 T CB 1.585 70.488 68.868 0.059 0.000 1.261 177 T HN 0.528 nan 8.240 nan 0.000 0.485 178 E N 0.753 120.980 120.200 0.045 0.000 2.216 178 E HA -0.036 4.311 4.350 -0.005 0.000 0.192 178 E C 0.603 177.242 176.600 0.066 0.000 0.988 178 E CA 0.436 56.874 56.400 0.065 0.000 0.834 178 E CB 0.129 29.851 29.700 0.037 0.000 0.772 178 E HN 0.572 nan 8.360 nan 0.000 0.479 179 D N 1.242 121.679 120.400 0.061 0.000 2.363 179 D HA -0.045 4.592 4.640 -0.005 0.000 0.263 179 D C 1.047 177.373 176.300 0.044 0.000 1.258 179 D CA -0.005 54.030 54.000 0.058 0.000 0.907 179 D CB 0.676 41.525 40.800 0.082 0.000 1.107 179 D HN -0.140 nan 8.370 nan 0.000 0.495 180 M N 2.705 122.305 119.600 -0.000 0.000 2.446 180 M HA -0.147 4.330 4.480 -0.005 0.000 0.263 180 M C 1.165 177.433 176.300 -0.052 0.000 1.066 180 M CA 0.799 56.065 55.300 -0.057 0.000 1.087 180 M CB -0.871 31.652 32.600 -0.128 0.000 1.406 180 M HN 0.441 nan 8.290 nan 0.000 0.459 181 D N -0.896 119.475 120.400 -0.049 0.000 2.403 181 D HA -0.145 4.492 4.640 -0.005 0.000 0.227 181 D C 1.736 177.937 176.300 -0.166 0.000 0.995 181 D CA 0.401 54.313 54.000 -0.146 0.000 0.928 181 D CB -0.991 39.722 40.800 -0.145 0.000 0.887 181 D HN 0.312 nan 8.370 nan 0.000 0.529 182 C N -0.460 118.865 119.300 0.042 0.000 2.539 182 C HA 0.237 4.694 4.460 -0.005 0.000 0.268 182 C C 1.992 177.056 174.990 0.123 0.000 1.395 182 C CA -0.106 59.035 59.018 0.205 0.000 1.757 182 C CB -1.281 26.561 27.740 0.170 0.000 1.851 182 C HN 0.490 nan 8.230 nan 0.000 0.545 183 L N 0.532 121.773 121.223 0.030 0.000 2.567 183 L HA 0.086 4.423 4.340 -0.005 0.000 0.225 183 L C 2.405 179.311 176.870 0.060 0.000 1.119 183 L CA 1.244 56.091 54.840 0.011 0.000 0.871 183 L CB -0.532 41.521 42.059 -0.010 0.000 1.036 183 L HN 0.456 nan 8.230 nan 0.000 0.459 184 T N -4.274 110.257 114.554 -0.039 0.000 3.107 184 T HA 0.059 4.406 4.350 -0.005 0.000 0.249 184 T C 1.044 175.570 174.700 -0.289 0.000 1.096 184 T CA 0.311 62.333 62.100 -0.130 0.000 1.012 184 T CB -0.137 68.499 68.868 -0.387 0.000 0.977 184 T HN 0.092 nan 8.240 nan 0.000 0.527 185 F N 0.950 120.921 119.950 0.036 0.000 2.720 185 F HA 0.554 5.078 4.527 -0.005 0.000 0.301 185 F C 2.074 177.870 175.800 -0.008 0.000 1.103 185 F CA -0.441 57.564 58.000 0.009 0.000 1.291 185 F CB 0.334 39.338 39.000 0.007 0.000 1.086 185 F HN 0.382 nan 8.300 nan 0.000 0.592 186 G N -0.510 108.362 108.800 0.119 0.000 2.278 186 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.210 186 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.210 186 G C 0.554 175.462 174.900 0.012 0.000 1.000 186 G CA 0.015 45.136 45.100 0.034 0.000 0.635 186 G HN 0.293 nan 8.290 nan 0.000 0.495 187 S N 3.042 118.776 115.700 0.057 0.000 3.712 187 S HA 0.172 4.639 4.470 -0.005 0.000 0.442 187 S C 0.311 174.897 174.600 -0.023 0.000 1.086 187 S CA 0.443 58.656 58.200 0.020 0.000 1.356 187 S CB 0.639 63.868 63.200 0.048 0.000 0.876 187 S HN 0.428 nan 8.310 nan 0.000 0.547 188 P HA -0.057 nan 4.420 nan 0.000 0.218 188 P C 0.080 177.365 177.300 -0.025 0.000 1.146 188 P CA 0.854 63.931 63.100 -0.039 0.000 0.813 188 P CB 0.080 31.758 31.700 -0.037 0.000 0.778 189 V N 0.529 120.396 119.914 -0.079 0.000 2.733 189 V HA 0.384 4.501 4.120 -0.005 0.000 0.306 189 V C -0.761 175.268 176.094 -0.108 0.000 1.084 189 V CA -0.800 61.424 62.300 -0.127 0.000 0.905 189 V CB 2.503 34.144 31.823 -0.304 0.000 1.010 189 V HN -0.130 nan 8.190 nan 0.000 0.424 190 L N 6.733 127.929 121.223 -0.043 0.000 2.439 190 L HA 0.796 5.133 4.340 -0.005 0.000 0.270 190 L C -0.588 176.283 176.870 0.002 0.000 0.972 190 L CA -0.374 54.482 54.840 0.027 0.000 0.836 190 L CB 1.802 43.940 42.059 0.132 0.000 1.255 190 L HN 0.779 nan 8.230 nan 0.000 0.404 191 M N 3.518 123.079 119.600 -0.065 0.000 2.311 191 M HA 0.692 5.169 4.480 -0.005 0.000 0.325 191 M C -1.001 175.227 176.300 -0.119 0.000 1.061 191 M CA -0.597 54.609 55.300 -0.155 0.000 0.957 191 M CB 1.914 34.393 32.600 -0.202 0.000 1.646 191 M HN 0.531 nan 8.290 nan 0.000 0.434 192 R N 0.653 121.042 120.500 -0.183 0.000 2.797 192 R HA 0.553 4.890 4.340 -0.005 0.000 0.251 192 R C -0.408 175.836 176.300 -0.093 0.000 1.107 192 R CA -0.947 55.077 56.100 -0.126 0.000 1.084 192 R CB 0.658 30.867 30.300 -0.151 0.000 1.205 192 R HN 1.029 nan 8.270 nan 0.000 0.515 193 H N -0.891 118.147 119.070 -0.053 0.000 2.992 193 H HA -0.155 4.398 4.556 -0.004 0.000 0.266 193 H C 0.793 176.086 175.328 -0.059 0.000 1.200 193 H CA 0.194 56.210 56.048 -0.054 0.000 1.135 193 H CB -0.734 28.997 29.762 -0.051 0.000 1.282 193 H HN 0.371 nan 8.280 nan 0.000 0.351 194 L N 1.155 122.403 121.223 0.042 0.000 2.071 194 L HA -0.005 4.332 4.340 -0.005 0.000 0.201 194 L C 2.598 179.495 176.870 0.045 0.000 1.076 194 L CA 2.462 57.298 54.840 -0.006 0.000 0.755 194 L CB -0.561 41.461 42.059 -0.062 0.000 0.915 194 L HN 0.394 nan 8.230 nan 0.000 0.445 195 T N -1.519 113.069 114.554 0.056 0.000 3.427 195 T HA 0.234 4.582 4.350 -0.005 0.000 0.256 195 T C 1.096 175.852 174.700 0.093 0.000 1.172 195 T CA 0.332 62.504 62.100 0.121 0.000 1.018 195 T CB -1.065 67.810 68.868 0.013 0.000 0.981 195 T HN 0.465 nan 8.240 nan 0.000 0.555 196 A N 1.649 124.505 122.820 0.059 0.000 2.464 196 A HA 0.479 4.796 4.320 -0.005 0.000 0.274 196 A C 0.902 178.545 177.584 0.099 0.000 1.633 196 A CA 0.224 52.281 52.037 0.033 0.000 1.015 196 A CB -0.732 18.271 19.000 0.005 0.000 1.454 196 A HN 0.749 nan 8.150 nan 0.000 0.665 197 S N -2.687 113.050 115.700 0.062 0.000 2.707 197 S HA 0.495 4.962 4.470 -0.005 0.000 0.303 197 S C 0.680 175.310 174.600 0.050 0.000 1.132 197 S CA 0.769 59.015 58.200 0.077 0.000 1.046 197 S CB 1.104 64.338 63.200 0.057 0.000 1.004 197 S HN 1.187 nan 8.310 nan 0.000 0.483 198 E N 3.527 123.762 120.200 0.058 0.000 2.208 198 E HA -0.186 4.161 4.350 -0.005 0.000 0.202 198 E C 1.930 178.541 176.600 0.017 0.000 1.014 198 E CA 2.256 58.678 56.400 0.036 0.000 0.819 198 E CB -1.005 28.713 29.700 0.030 0.000 0.735 198 E HN 1.094 nan 8.360 nan 0.000 0.469 199 A N -0.267 122.561 122.820 0.012 0.000 1.975 199 A HA 0.171 4.488 4.320 -0.005 0.000 0.215 199 A C 2.257 179.843 177.584 0.002 0.000 1.170 199 A CA 1.652 53.690 52.037 0.001 0.000 0.656 199 A CB -0.007 18.991 19.000 -0.005 0.000 0.821 199 A HN 0.330 nan 8.150 nan 0.000 0.449 200 K N 0.074 120.477 120.400 0.004 0.000 2.362 200 K HA -0.017 4.300 4.320 -0.005 0.000 0.200 200 K C -0.063 176.532 176.600 -0.009 0.000 1.046 200 K CA 0.472 56.753 56.287 -0.009 0.000 0.952 200 K CB -0.343 32.143 32.500 -0.024 0.000 0.753 200 K HN 0.439 nan 8.250 nan 0.000 0.466 201 K N 0.555 120.957 120.400 0.003 0.000 3.777 201 K HA -0.186 4.131 4.320 -0.005 0.000 0.276 201 K C -0.962 175.643 176.600 0.007 0.000 0.877 201 K CA 0.138 56.431 56.287 0.010 0.000 0.724 201 K CB -0.953 31.553 32.500 0.010 0.000 1.589 201 K HN 0.072 nan 8.250 nan 0.000 0.444 202 L N 1.952 123.177 121.223 0.003 0.000 2.272 202 L HA 0.318 4.655 4.340 -0.005 0.000 0.284 202 L C -2.032 174.869 176.870 0.051 0.000 1.045 202 L CA -1.888 52.952 54.840 -0.000 0.000 0.842 202 L CB 0.689 42.700 42.059 -0.079 0.000 1.224 202 L HN 0.054 nan 8.230 nan 0.000 0.430 203 P HA 0.061 nan 4.420 nan 0.000 0.261 203 P C 0.074 177.434 177.300 0.100 0.000 1.173 203 P CA 0.336 63.481 63.100 0.075 0.000 0.760 203 P CB 0.489 32.226 31.700 0.061 0.000 0.783 204 I N 2.644 123.258 120.570 0.073 0.000 2.836 204 I HA 0.052 4.219 4.170 -0.005 0.000 0.285 204 I C 1.094 177.176 176.117 -0.059 0.000 1.174 204 I CA 0.144 61.451 61.300 0.011 0.000 1.405 204 I CB 0.244 38.204 38.000 -0.067 0.000 1.385 204 I HN 0.424 nan 8.210 nan 0.000 0.594 205 Q N 4.239 123.902 119.800 -0.229 0.000 2.353 205 Q HA 0.557 4.894 4.340 -0.005 0.000 0.268 205 Q C -1.350 174.359 176.000 -0.486 0.000 1.045 205 Q CA -0.911 54.667 55.803 -0.376 0.000 0.811 205 Q CB 2.495 30.894 28.738 -0.564 0.000 1.305 205 Q HN 0.522 nan 8.270 nan 0.000 0.447 206 E N 2.278 122.200 120.200 -0.463 0.000 2.171 206 E HA 0.388 4.735 4.350 -0.005 0.000 0.271 206 E C -1.519 174.712 176.600 -0.615 0.000 0.916 206 E CA -0.755 55.370 56.400 -0.458 0.000 0.774 206 E CB 1.209 30.745 29.700 -0.272 0.000 1.128 206 E HN 0.481 nan 8.360 nan 0.000 0.403 207 F N 2.548 122.341 119.950 -0.261 0.000 2.375 207 F HA 0.226 4.750 4.527 -0.006 0.000 0.361 207 F C 0.233 175.889 175.800 -0.240 0.000 1.117 207 F CA -0.694 57.189 58.000 -0.194 0.000 1.037 207 F CB 0.882 39.816 39.000 -0.110 0.000 1.192 207 F HN 0.373 nan 8.300 nan 0.000 0.452 208 H N 5.843 124.989 119.070 0.127 0.000 2.872 208 H HA 0.138 4.692 4.556 -0.003 0.000 0.273 208 H C 1.472 176.799 175.328 -0.001 0.000 1.205 208 H CA -0.032 56.037 56.048 0.035 0.000 1.342 208 H CB 1.073 30.847 29.762 0.020 0.000 1.469 208 H HN 0.803 nan 8.280 nan 0.000 0.487 209 L N 3.135 124.388 121.223 0.049 0.000 2.064 209 L HA -0.345 3.992 4.340 -0.005 0.000 0.216 209 L C 2.247 179.046 176.870 -0.119 0.000 1.077 209 L CA 2.081 56.858 54.840 -0.105 0.000 0.766 209 L CB -0.108 41.860 42.059 -0.152 0.000 0.890 209 L HN 0.545 nan 8.230 nan 0.000 0.435 210 S N -0.719 114.953 115.700 -0.047 0.000 2.343 210 S HA -0.248 4.219 4.470 -0.005 0.000 0.219 210 S C 2.148 176.733 174.600 -0.026 0.000 1.033 210 S CA 0.811 58.981 58.200 -0.050 0.000 1.014 210 S CB -0.698 62.482 63.200 -0.034 0.000 0.915 210 S HN 0.422 nan 8.310 nan 0.000 0.435 211 R N 1.248 121.759 120.500 0.018 0.000 2.226 211 R HA 0.039 4.376 4.340 -0.005 0.000 0.246 211 R C 1.987 178.306 176.300 0.033 0.000 1.161 211 R CA 1.146 57.267 56.100 0.035 0.000 0.997 211 R CB -1.062 29.289 30.300 0.085 0.000 0.870 211 R HN 0.629 nan 8.270 nan 0.000 0.465 212 I N 0.234 120.810 120.570 0.009 0.000 2.130 212 I HA -0.277 3.890 4.170 -0.005 0.000 0.232 212 I C 2.097 178.211 176.117 -0.005 0.000 1.064 212 I CA 0.834 62.137 61.300 0.005 0.000 1.338 212 I CB -0.430 37.532 38.000 -0.063 0.000 1.084 212 I HN 0.058 nan 8.210 nan 0.000 0.404 213 L N 0.342 121.523 121.223 -0.070 0.000 2.357 213 L HA -0.260 4.077 4.340 -0.005 0.000 0.220 213 L C 1.912 178.779 176.870 -0.005 0.000 1.123 213 L CA 1.138 55.956 54.840 -0.037 0.000 0.782 213 L CB -0.699 41.306 42.059 -0.091 0.000 0.910 213 L HN 0.469 nan 8.230 nan 0.000 0.442 214 Q N -0.391 119.406 119.800 -0.005 0.000 2.211 214 Q HA 0.019 4.356 4.340 -0.005 0.000 0.231 214 Q C 0.784 176.792 176.000 0.013 0.000 0.865 214 Q CA -0.013 55.791 55.803 0.002 0.000 0.997 214 Q CB 0.510 29.245 28.738 -0.004 0.000 1.101 214 Q HN 0.311 nan 8.270 nan 0.000 0.468 215 E N -1.183 119.031 120.200 0.023 0.000 2.652 215 E HA 0.085 4.432 4.350 -0.005 0.000 0.197 215 E C 1.065 177.686 176.600 0.034 0.000 0.936 215 E CA 0.182 56.599 56.400 0.029 0.000 1.638 215 E CB 0.259 29.982 29.700 0.038 0.000 1.884 215 E HN 0.315 nan 8.360 nan 0.000 1.005 216 L N -0.323 120.927 121.223 0.046 0.000 2.408 216 L HA 0.213 4.550 4.340 -0.005 0.000 0.215 216 L C 1.623 178.519 176.870 0.043 0.000 1.081 216 L CA 0.992 55.865 54.840 0.055 0.000 0.840 216 L CB 0.285 42.404 42.059 0.100 0.000 1.002 216 L HN 0.347 nan 8.230 nan 0.000 0.468 217 G N 0.100 108.922 108.800 0.037 0.000 3.400 217 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.209 217 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.209 217 G C 0.247 175.168 174.900 0.034 0.000 1.411 217 G CA -0.040 45.076 45.100 0.027 0.000 0.917 217 G HN 0.056 nan 8.290 nan 0.000 0.570 218 L N 2.430 123.686 121.223 0.055 0.000 2.427 218 L HA 0.269 4.606 4.340 -0.005 0.000 0.292 218 L C 0.996 177.902 176.870 0.061 0.000 1.323 218 L CA 1.475 56.359 54.840 0.073 0.000 0.819 218 L CB -0.339 41.793 42.059 0.121 0.000 1.051 218 L HN 0.998 nan 8.230 nan 0.000 0.608 219 N N -2.064 116.680 118.700 0.072 0.000 2.701 219 N HA 0.374 5.111 4.740 -0.005 0.000 0.290 219 N C 0.109 175.663 175.510 0.074 0.000 1.338 219 N CA -0.892 52.184 53.050 0.043 0.000 0.799 219 N CB 0.195 38.704 38.487 0.036 0.000 1.491 219 N HN 0.423 nan 8.380 nan 0.000 0.540 220 Q N -0.522 119.297 119.800 0.031 0.000 2.217 220 Q HA -0.196 4.142 4.340 -0.005 0.000 0.209 220 Q C 1.082 177.145 176.000 0.106 0.000 0.988 220 Q CA 1.839 57.670 55.803 0.047 0.000 0.878 220 Q CB -0.177 28.570 28.738 0.016 0.000 0.909 220 Q HN 0.628 nan 8.270 nan 0.000 0.424 221 E N -0.091 120.180 120.200 0.118 0.000 2.028 221 E HA -0.157 4.190 4.350 -0.005 0.000 0.190 221 E C 2.036 178.769 176.600 0.222 0.000 0.984 221 E CA 1.360 57.871 56.400 0.185 0.000 0.800 221 E CB -0.201 29.609 29.700 0.183 0.000 0.758 221 E HN 0.616 nan 8.360 nan 0.000 0.448 222 Q N -0.085 119.819 119.800 0.173 0.000 2.030 222 Q HA -0.170 4.167 4.340 -0.005 0.000 0.204 222 Q C 2.158 178.240 176.000 0.136 0.000 0.986 222 Q CA 1.429 57.321 55.803 0.149 0.000 0.843 222 Q CB -0.459 28.346 28.738 0.112 0.000 0.904 222 Q HN 0.168 nan 8.270 nan 0.000 0.420 223 F N 1.514 121.459 119.950 -0.009 0.000 2.085 223 F HA -0.296 4.229 4.527 -0.004 0.000 0.299 223 F C 2.066 177.816 175.800 -0.083 0.000 1.096 223 F CA 1.523 59.496 58.000 -0.046 0.000 1.227 223 F CB -0.309 38.656 39.000 -0.058 0.000 0.983 223 F HN -0.168 nan 8.300 nan 0.000 0.482 224 V N 0.095 119.998 119.914 -0.019 0.000 2.594 224 V HA -0.294 3.823 4.120 -0.005 0.000 0.253 224 V C 2.105 178.069 176.094 -0.217 0.000 1.069 224 V CA 2.049 64.205 62.300 -0.239 0.000 1.082 224 V CB -0.737 30.807 31.823 -0.466 0.000 0.680 224 V HN 0.360 nan 8.190 nan 0.000 0.469 225 D N -0.004 120.368 120.400 -0.046 0.000 2.097 225 D HA -0.118 4.519 4.640 -0.005 0.000 0.197 225 D C 2.045 178.316 176.300 -0.048 0.000 0.984 225 D CA 1.130 55.164 54.000 0.057 0.000 0.826 225 D CB -0.113 40.760 40.800 0.121 0.000 0.973 225 D HN 0.371 nan 8.370 nan 0.000 0.460 226 L N 0.881 122.031 121.223 -0.121 0.000 2.131 226 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 226 L C 2.195 178.911 176.870 -0.258 0.000 1.092 226 L CA 1.435 56.167 54.840 -0.180 0.000 0.759 226 L CB -0.557 41.365 42.059 -0.228 0.000 0.903 226 L HN 0.042 nan 8.230 nan 0.000 0.435 227 C N -1.273 117.804 119.300 -0.371 0.000 2.486 227 C HA -0.012 4.445 4.460 -0.005 0.000 0.279 227 C C 3.063 177.949 174.990 -0.173 0.000 1.302 227 C CA 0.951 59.761 59.018 -0.347 0.000 1.720 227 C CB -1.096 26.378 27.740 -0.443 0.000 2.030 227 C HN 0.614 nan 8.230 nan 0.000 0.490 228 I N 0.574 121.072 120.570 -0.119 0.000 2.315 228 I HA 0.098 4.265 4.170 -0.005 0.000 0.248 228 I C 2.609 178.771 176.117 0.074 0.000 1.117 228 I CA 2.455 63.747 61.300 -0.014 0.000 1.404 228 I CB -1.643 36.357 38.000 -0.000 0.000 1.071 228 I HN 0.387 nan 8.210 nan 0.000 0.419 229 L N -1.451 119.801 121.223 0.047 0.000 2.291 229 L HA 0.214 4.551 4.340 -0.005 0.000 0.214 229 L C 2.415 179.297 176.870 0.019 0.000 1.120 229 L CA 1.969 56.857 54.840 0.079 0.000 0.799 229 L CB -1.244 40.840 42.059 0.043 0.000 0.925 229 L HN 0.556 nan 8.230 nan 0.000 0.446 230 L N 0.051 121.253 121.223 -0.035 0.000 2.446 230 L HA 0.572 4.909 4.340 -0.005 0.000 0.219 230 L C 1.304 178.156 176.870 -0.031 0.000 1.116 230 L CA 0.645 55.453 54.840 -0.053 0.000 0.844 230 L CB -0.135 41.858 42.059 -0.110 0.000 0.970 230 L HN 0.656 nan 8.230 nan 0.000 0.457 231 G N -0.652 108.142 108.800 -0.009 0.000 2.768 231 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.666 231 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.666 231 G C 0.177 175.071 174.900 -0.009 0.000 1.162 231 G CA 0.070 45.176 45.100 0.010 0.000 1.226 231 G HN 0.392 nan 8.290 nan 0.000 0.535 232 S N 0.329 116.033 115.700 0.007 0.000 2.307 232 S HA 0.799 5.266 4.470 -0.005 0.000 0.252 232 S C 0.858 175.466 174.600 0.013 0.000 1.204 232 S CA 0.734 58.925 58.200 -0.015 0.000 1.018 232 S CB 1.395 64.581 63.200 -0.023 0.000 1.077 232 S HN 1.217 nan 8.310 nan 0.000 0.454 233 D N -2.203 118.209 120.400 0.019 0.000 2.567 233 D HA 0.106 4.743 4.640 -0.005 0.000 0.268 233 D C 1.108 177.434 176.300 0.043 0.000 1.448 233 D CA 0.217 54.238 54.000 0.035 0.000 0.811 233 D CB -0.902 39.920 40.800 0.036 0.000 1.192 233 D HN 0.602 nan 8.370 nan 0.000 0.488 234 Y N 1.055 121.378 120.300 0.039 0.000 2.464 234 Y HA 0.410 4.957 4.550 -0.005 0.000 0.288 234 Y C 2.018 177.947 175.900 0.048 0.000 1.133 234 Y CA 0.622 58.747 58.100 0.042 0.000 1.223 234 Y CB -0.074 38.405 38.460 0.033 0.000 1.187 234 Y HN 0.476 nan 8.280 nan 0.000 0.539 235 C N -1.488 117.850 119.300 0.064 0.000 3.955 235 C HA 0.780 5.237 4.460 -0.005 0.000 0.320 235 C C -0.271 174.834 174.990 0.192 0.000 4.237 235 C CA -0.451 58.631 59.018 0.106 0.000 1.624 235 C CB 1.255 29.025 27.740 0.050 0.000 4.845 235 C HN 0.495 nan 8.230 nan 0.000 0.538 236 E N 0.587 121.018 120.200 0.385 0.000 2.469 236 E HA 0.706 5.053 4.350 -0.005 0.000 0.246 236 E C -0.577 176.355 176.600 0.554 0.000 0.969 236 E CA 0.134 56.778 56.400 0.408 0.000 0.881 236 E CB 1.894 31.791 29.700 0.328 0.000 1.320 236 E HN 0.969 nan 8.360 nan 0.000 0.421 237 S N -0.918 114.912 115.700 0.217 0.000 2.671 237 S HA 0.485 4.952 4.470 -0.005 0.000 0.277 237 S C -0.053 174.430 174.600 -0.195 0.000 1.165 237 S CA -0.833 57.451 58.200 0.139 0.000 0.822 237 S CB 0.743 64.006 63.200 0.105 0.000 1.150 237 S HN 0.549 nan 8.310 nan 0.000 0.479 238 I N 0.800 121.271 120.570 -0.166 0.000 3.292 238 I HA 0.168 4.335 4.170 -0.005 0.000 0.279 238 I C 1.493 177.533 176.117 -0.128 0.000 1.268 238 I CA -0.331 60.839 61.300 -0.217 0.000 1.342 238 I CB 0.602 38.540 38.000 -0.102 0.000 1.366 238 I HN 0.740 nan 8.210 nan 0.000 0.615 239 R N 3.173 123.620 120.500 -0.088 0.000 2.072 239 R HA 0.116 4.454 4.340 -0.005 0.000 0.214 239 R C 1.621 177.941 176.300 0.032 0.000 1.168 239 R CA 1.494 57.571 56.100 -0.039 0.000 1.020 239 R CB -0.921 29.347 30.300 -0.054 0.000 0.914 239 R HN 0.861 nan 8.270 nan 0.000 0.449 240 G N 0.553 109.440 108.800 0.145 0.000 2.712 240 G HA2 0.161 4.118 3.960 -0.005 0.000 0.212 240 G HA3 0.161 4.118 3.960 -0.005 0.000 0.212 240 G C 0.551 175.501 174.900 0.082 0.000 1.142 240 G CA 0.725 45.953 45.100 0.213 0.000 0.789 240 G HN 0.307 nan 8.290 nan 0.000 0.535 241 I N -0.168 120.412 120.570 0.015 0.000 2.460 241 I HA 0.918 5.085 4.170 -0.005 0.000 0.298 241 I C 0.798 176.903 176.117 -0.020 0.000 0.989 241 I CA -0.378 60.904 61.300 -0.031 0.000 1.173 241 I CB 1.225 39.184 38.000 -0.069 0.000 1.338 241 I HN 0.232 nan 8.210 nan 0.000 0.456 242 G N 3.745 112.532 108.800 -0.022 0.000 3.291 242 G HA2 0.665 4.622 3.960 -0.005 0.000 0.173 242 G HA3 0.665 4.622 3.960 -0.005 0.000 0.173 242 G C -2.003 172.881 174.900 -0.028 0.000 1.099 242 G CA -0.260 44.828 45.100 -0.020 0.000 0.794 242 G HN 0.548 nan 8.290 nan 0.000 0.651 243 P HA -0.132 nan 4.420 nan 0.000 0.216 243 P C 1.597 178.877 177.300 -0.034 0.000 0.997 243 P CA 2.272 65.351 63.100 -0.035 0.000 0.967 243 P CB 0.008 31.693 31.700 -0.026 0.000 0.588 244 K N -0.905 119.480 120.400 -0.025 0.000 2.283 244 K HA -0.045 4.272 4.320 -0.005 0.000 0.202 244 K C 1.992 178.578 176.600 -0.024 0.000 1.048 244 K CA 1.354 57.628 56.287 -0.022 0.000 0.948 244 K CB -0.821 31.671 32.500 -0.013 0.000 0.742 244 K HN -0.073 nan 8.250 nan 0.000 0.458 245 R N 1.587 122.072 120.500 -0.025 0.000 2.357 245 R HA 0.162 4.499 4.340 -0.005 0.000 0.202 245 R C 1.507 177.782 176.300 -0.041 0.000 1.047 245 R CA 1.218 57.299 56.100 -0.031 0.000 1.034 245 R CB -0.802 29.483 30.300 -0.026 0.000 0.875 245 R HN 0.504 nan 8.270 nan 0.000 0.473 246 A N -1.188 121.610 122.820 -0.037 0.000 2.524 246 A HA 0.474 4.791 4.320 -0.005 0.000 0.267 246 A C 1.123 178.687 177.584 -0.032 0.000 0.881 246 A CA 0.260 52.274 52.037 -0.037 0.000 1.077 246 A CB 0.333 19.311 19.000 -0.036 0.000 1.220 246 A HN 0.133 nan 8.150 nan 0.000 0.488 247 V N -0.377 119.519 119.914 -0.030 0.000 2.575 247 V HA -0.049 4.068 4.120 -0.005 0.000 0.242 247 V C 1.877 177.958 176.094 -0.020 0.000 1.045 247 V CA 1.683 63.967 62.300 -0.026 0.000 1.065 247 V CB -0.248 31.562 31.823 -0.021 0.000 0.717 247 V HN 0.487 nan 8.190 nan 0.000 0.467 248 D N 0.321 120.707 120.400 -0.022 0.000 2.219 248 D HA -0.102 4.535 4.640 -0.005 0.000 0.205 248 D C 1.991 178.274 176.300 -0.028 0.000 0.970 248 D CA 0.964 54.948 54.000 -0.027 0.000 0.851 248 D CB 0.140 40.924 40.800 -0.027 0.000 0.943 248 D HN 0.318 nan 8.370 nan 0.000 0.488 249 L N 0.641 121.858 121.223 -0.010 0.000 2.465 249 L HA -0.072 4.265 4.340 -0.005 0.000 0.224 249 L C 1.684 178.575 176.870 0.036 0.000 1.145 249 L CA 0.377 55.234 54.840 0.029 0.000 0.834 249 L CB 0.167 42.235 42.059 0.016 0.000 0.944 249 L HN -0.047 nan 8.230 nan 0.000 0.451 250 I N -1.403 119.170 120.570 0.005 0.000 3.526 250 I HA -0.069 4.098 4.170 -0.005 0.000 0.294 250 I C 1.990 178.105 176.117 -0.003 0.000 1.229 250 I CA 0.690 61.996 61.300 0.010 0.000 1.408 250 I CB -0.702 37.296 38.000 -0.004 0.000 1.127 250 I HN 0.296 nan 8.210 nan 0.000 0.439 251 Q N 1.076 120.863 119.800 -0.022 0.000 2.488 251 Q HA -0.020 4.318 4.340 -0.005 0.000 0.211 251 Q C -0.266 175.688 176.000 -0.076 0.000 0.967 251 Q CA 0.762 56.547 55.803 -0.032 0.000 0.926 251 Q CB 0.386 29.107 28.738 -0.028 0.000 0.992 251 Q HN 0.214 nan 8.270 nan 0.000 0.506 252 K N -0.107 120.217 120.400 -0.127 0.000 2.565 252 K HA 0.239 4.556 4.320 -0.005 0.000 0.249 252 K C -0.845 175.540 176.600 -0.358 0.000 0.958 252 K CA -0.564 55.534 56.287 -0.314 0.000 0.806 252 K CB 1.445 33.692 32.500 -0.421 0.000 1.194 252 K HN 0.095 nan 8.250 nan 0.000 0.434 253 H N 0.100 119.166 119.070 -0.006 0.000 3.628 253 H HA -0.113 4.441 4.556 -0.004 0.000 0.173 253 H C -0.278 175.046 175.328 -0.007 0.000 0.941 253 H CA 0.589 56.632 56.048 -0.008 0.000 1.224 253 H CB -0.918 28.836 29.762 -0.013 0.000 0.992 253 H HN 0.647 nan 8.280 nan 0.000 0.383 254 K N 1.953 122.393 120.400 0.066 0.000 2.007 254 K HA 0.084 4.401 4.320 -0.005 0.000 0.229 254 K C 0.184 176.813 176.600 0.049 0.000 1.282 254 K CA 1.330 57.647 56.287 0.050 0.000 1.456 254 K CB -0.513 32.007 32.500 0.033 0.000 0.818 254 K HN 0.463 nan 8.250 nan 0.000 0.433 255 S N 1.985 117.711 115.700 0.043 0.000 2.574 255 S HA 0.123 4.590 4.470 -0.005 0.000 0.331 255 S C 0.509 175.090 174.600 -0.031 0.000 0.901 255 S CA -0.864 57.337 58.200 0.002 0.000 0.834 255 S CB 0.194 63.392 63.200 -0.004 0.000 1.102 255 S HN 0.464 nan 8.310 nan 0.000 0.473 256 I N 1.329 121.851 120.570 -0.081 0.000 3.330 256 I HA 0.154 4.321 4.170 -0.005 0.000 0.298 256 I C 1.243 177.159 176.117 -0.335 0.000 1.317 256 I CA 1.491 62.652 61.300 -0.233 0.000 1.334 256 I CB -1.376 36.379 38.000 -0.409 0.000 1.031 256 I HN 0.649 nan 8.210 nan 0.000 0.547 257 E N 1.540 121.666 120.200 -0.123 0.000 2.520 257 E HA 0.046 4.393 4.350 -0.005 0.000 0.201 257 E C 1.680 178.264 176.600 -0.026 0.000 0.894 257 E CA -0.010 56.363 56.400 -0.045 0.000 1.161 257 E CB -0.309 29.398 29.700 0.012 0.000 1.137 257 E HN 0.461 nan 8.360 nan 0.000 0.510 258 E N 0.190 120.382 120.200 -0.013 0.000 2.512 258 E HA 0.198 4.545 4.350 -0.005 0.000 0.195 258 E C 1.500 178.077 176.600 -0.039 0.000 1.083 258 E CA 0.159 56.556 56.400 -0.006 0.000 0.873 258 E CB 0.174 29.900 29.700 0.044 0.000 0.897 258 E HN 0.657 nan 8.360 nan 0.000 0.514 259 I N -0.049 120.499 120.570 -0.038 0.000 3.172 259 I HA -0.100 4.067 4.170 -0.005 0.000 0.278 259 I C 1.732 177.797 176.117 -0.086 0.000 1.174 259 I CA 0.311 61.582 61.300 -0.049 0.000 1.445 259 I CB 0.369 38.375 38.000 0.011 0.000 1.175 259 I HN -0.062 nan 8.210 nan 0.000 0.447 260 V N -1.390 118.497 119.914 -0.046 0.000 3.611 260 V HA 0.126 4.243 4.120 -0.005 0.000 0.281 260 V C 1.173 177.245 176.094 -0.037 0.000 1.247 260 V CA 0.683 62.973 62.300 -0.018 0.000 1.198 260 V CB -1.116 30.733 31.823 0.045 0.000 0.977 260 V HN 0.371 nan 8.190 nan 0.000 0.445 261 R N -0.240 120.206 120.500 -0.090 0.000 2.549 261 R HA 0.449 4.786 4.340 -0.005 0.000 0.399 261 R C -0.041 176.165 176.300 -0.156 0.000 0.964 261 R CA -0.364 55.683 56.100 -0.088 0.000 1.173 261 R CB 0.779 31.045 30.300 -0.057 0.000 1.535 261 R HN 0.222 nan 8.270 nan 0.000 0.551 262 R N 1.176 121.514 120.500 -0.270 0.000 2.522 262 R HA 0.226 4.563 4.340 -0.005 0.000 0.283 262 R C -0.900 175.224 176.300 -0.292 0.000 1.074 262 R CA -0.954 54.922 56.100 -0.373 0.000 0.925 262 R CB 1.744 31.538 30.300 -0.843 0.000 1.205 262 R HN 0.185 nan 8.270 nan 0.000 0.436 263 L N 4.179 125.326 121.223 -0.126 0.000 3.634 263 L HA -0.236 4.101 4.340 -0.005 0.000 0.647 263 L C -1.427 175.396 176.870 -0.079 0.000 1.199 263 L CA 0.946 55.752 54.840 -0.057 0.000 1.027 263 L CB -0.615 41.449 42.059 0.009 0.000 1.511 263 L HN 0.808 nan 8.230 nan 0.000 0.855 264 D N 2.139 122.513 120.400 -0.043 0.000 2.296 264 D HA 0.235 4.872 4.640 -0.005 0.000 0.224 264 D C -2.357 173.997 176.300 0.091 0.000 1.324 264 D CA -1.159 52.838 54.000 -0.005 0.000 0.940 264 D CB 0.917 41.706 40.800 -0.019 0.000 1.492 264 D HN 0.057 nan 8.370 nan 0.000 0.531 265 P HA 0.014 nan 4.420 nan 0.000 0.274 265 P C 0.577 177.951 177.300 0.124 0.000 1.370 265 P CA 0.348 63.540 63.100 0.152 0.000 0.760 265 P CB -0.237 31.582 31.700 0.199 0.000 1.308 266 N N -0.742 118.050 118.700 0.152 0.000 2.758 266 N HA -0.257 4.480 4.740 -0.005 0.000 0.245 266 N C 1.066 176.567 175.510 -0.016 0.000 1.059 266 N CA 1.084 54.182 53.050 0.080 0.000 0.900 266 N CB -0.846 37.654 38.487 0.022 0.000 1.145 266 N HN -0.075 nan 8.380 nan 0.000 0.590 267 K N -0.101 120.216 120.400 -0.138 0.000 2.611 267 K HA -0.014 4.303 4.320 -0.005 0.000 0.193 267 K C -0.716 175.360 176.600 -0.874 0.000 1.026 267 K CA 0.654 56.637 56.287 -0.506 0.000 1.063 267 K CB -0.278 31.849 32.500 -0.622 0.000 0.839 267 K HN 0.523 nan 8.250 nan 0.000 0.505 268 Y N 0.043 120.308 120.300 -0.058 0.000 2.535 268 Y HA 0.309 4.857 4.550 -0.004 0.000 0.351 268 Y C -2.357 173.482 175.900 -0.103 0.000 1.050 268 Y CA -2.832 55.221 58.100 -0.079 0.000 1.168 268 Y CB 0.550 38.967 38.460 -0.072 0.000 1.116 268 Y HN -0.052 nan 8.280 nan 0.000 0.654 269 P HA 0.092 nan 4.420 nan 0.000 0.271 269 P C -0.147 177.063 177.300 -0.151 0.000 1.218 269 P CA -0.215 62.842 63.100 -0.073 0.000 0.780 269 P CB 1.230 32.883 31.700 -0.078 0.000 0.901 270 V N 5.899 125.721 119.914 -0.152 0.000 2.488 270 V HA 0.146 4.263 4.120 -0.005 0.000 0.277 270 V C -1.698 174.266 176.094 -0.217 0.000 1.046 270 V CA -1.286 60.840 62.300 -0.290 0.000 0.986 270 V CB 0.281 32.075 31.823 -0.049 0.000 0.989 270 V HN 0.639 nan 8.190 nan 0.000 0.475 271 P HA 0.136 nan 4.420 nan 0.000 0.268 271 P C 0.101 177.415 177.300 0.023 0.000 1.189 271 P CA 0.443 63.440 63.100 -0.172 0.000 0.771 271 P CB 0.332 31.884 31.700 -0.247 0.000 0.822 272 E N 0.546 120.767 120.200 0.036 0.000 2.413 272 E HA 0.300 4.647 4.350 -0.005 0.000 0.263 272 E C 1.109 177.784 176.600 0.124 0.000 1.015 272 E CA 0.268 56.708 56.400 0.068 0.000 0.916 272 E CB -1.501 28.223 29.700 0.041 0.000 0.947 272 E HN 0.756 nan 8.360 nan 0.000 0.440 273 N N 0.090 118.862 118.700 0.120 0.000 2.702 273 N HA -0.149 4.588 4.740 -0.005 0.000 0.261 273 N C -0.045 175.580 175.510 0.192 0.000 0.965 273 N CA 1.271 54.393 53.050 0.120 0.000 0.795 273 N CB -1.998 36.532 38.487 0.072 0.000 0.909 273 N HN 1.136 nan 8.380 nan 0.000 0.546 274 W N 0.905 122.221 121.300 0.027 0.000 2.446 274 W HA 0.501 5.158 4.660 -0.005 0.000 0.316 274 W C -0.039 176.485 176.519 0.007 0.000 1.376 274 W CA -0.926 56.447 57.345 0.047 0.000 1.300 274 W CB 0.271 29.794 29.460 0.105 0.000 1.351 274 W HN 0.424 nan 8.180 nan 0.000 0.530 275 L N 8.732 129.877 121.223 -0.130 0.000 2.583 275 L HA -0.016 4.321 4.340 -0.005 0.000 0.239 275 L C 1.956 178.498 176.870 -0.547 0.000 1.347 275 L CA 0.232 54.886 54.840 -0.311 0.000 1.246 275 L CB -1.893 40.090 42.059 -0.127 0.000 1.496 275 L HN 0.694 nan 8.230 nan 0.000 0.413 276 H N -0.370 118.157 119.070 -0.904 0.000 2.482 276 H HA 0.045 4.598 4.556 -0.005 0.000 0.286 276 H C 1.681 176.763 175.328 -0.409 0.000 1.017 276 H CA 1.061 56.559 56.048 -0.916 0.000 1.322 276 H CB 0.280 29.085 29.762 -1.595 0.000 1.426 276 H HN 0.324 nan 8.280 nan 0.000 0.546 277 K N 2.113 122.012 120.400 -0.835 0.000 2.021 277 K HA -0.029 4.289 4.320 -0.005 0.000 0.205 277 K C 1.977 178.458 176.600 -0.198 0.000 1.047 277 K CA 1.145 57.173 56.287 -0.432 0.000 0.943 277 K CB -0.702 31.494 32.500 -0.507 0.000 0.725 277 K HN 0.551 nan 8.250 nan 0.000 0.439 278 E N -0.040 120.033 120.200 -0.211 0.000 2.338 278 E HA 0.017 4.364 4.350 -0.005 0.000 0.197 278 E C 2.144 178.709 176.600 -0.058 0.000 1.007 278 E CA 0.681 57.018 56.400 -0.106 0.000 0.849 278 E CB 0.014 29.655 29.700 -0.099 0.000 0.774 278 E HN 0.591 nan 8.360 nan 0.000 0.506 279 A N 0.692 123.467 122.820 -0.075 0.000 1.924 279 A HA -0.106 4.211 4.320 -0.005 0.000 0.211 279 A C 1.975 179.564 177.584 0.009 0.000 1.198 279 A CA 0.579 52.596 52.037 -0.033 0.000 0.657 279 A CB -0.417 18.546 19.000 -0.062 0.000 0.852 279 A HN 0.250 nan 8.150 nan 0.000 0.454 280 H N 0.075 119.096 119.070 -0.080 0.000 2.426 280 H HA -0.183 4.370 4.556 -0.005 0.000 0.298 280 H C 2.054 177.373 175.328 -0.016 0.000 1.107 280 H CA 2.157 58.178 56.048 -0.045 0.000 1.298 280 H CB 0.015 29.754 29.762 -0.037 0.000 1.377 280 H HN 0.537 nan 8.280 nan 0.000 0.519 281 Q N 0.606 120.506 119.800 0.165 0.000 2.049 281 Q HA -0.084 4.253 4.340 -0.005 0.000 0.198 281 Q C 2.505 178.556 176.000 0.084 0.000 0.971 281 Q CA 1.445 57.321 55.803 0.122 0.000 0.833 281 Q CB -0.723 28.050 28.738 0.058 0.000 0.896 281 Q HN 0.429 nan 8.270 nan 0.000 0.434 282 L N 0.369 121.631 121.223 0.066 0.000 1.970 282 L HA -0.036 4.301 4.340 -0.005 0.000 0.212 282 L C 2.179 179.141 176.870 0.154 0.000 1.071 282 L CA 2.646 57.541 54.840 0.090 0.000 0.751 282 L CB -1.358 40.750 42.059 0.081 0.000 0.889 282 L HN 0.322 nan 8.230 nan 0.000 0.432 283 F N -0.914 119.092 119.950 0.093 0.000 2.678 283 F HA 0.276 4.801 4.527 -0.005 0.000 0.299 283 F C 1.587 177.438 175.800 0.086 0.000 1.337 283 F CA 1.079 59.113 58.000 0.057 0.000 1.454 283 F CB -0.867 38.013 39.000 -0.202 0.000 1.097 283 F HN 0.368 nan 8.300 nan 0.000 0.529 284 L N -0.954 120.356 121.223 0.145 0.000 2.877 284 L HA 0.375 4.712 4.340 -0.005 0.000 0.275 284 L C 1.320 178.259 176.870 0.115 0.000 1.027 284 L CA 1.383 56.293 54.840 0.118 0.000 1.135 284 L CB 0.208 42.318 42.059 0.084 0.000 2.080 284 L HN 0.174 nan 8.230 nan 0.000 0.560 285 E N 1.451 121.711 120.200 0.101 0.000 3.646 285 E HA 0.427 4.774 4.350 -0.005 0.000 0.211 285 E C -2.553 174.075 176.600 0.046 0.000 1.034 285 E CA -1.307 55.130 56.400 0.062 0.000 1.341 285 E CB -0.644 29.085 29.700 0.048 0.000 1.202 285 E HN 0.335 nan 8.360 nan 0.000 0.447 286 P HA 0.038 nan 4.420 nan 0.000 0.268 286 P C -0.133 177.135 177.300 -0.053 0.000 1.208 286 P CA 0.007 63.096 63.100 -0.018 0.000 0.777 286 P CB 0.903 32.501 31.700 -0.170 0.000 0.875 287 E N 1.370 121.541 120.200 -0.048 0.000 1.774 287 E HA 0.186 4.533 4.350 -0.005 0.000 0.265 287 E C -0.132 176.429 176.600 -0.065 0.000 1.207 287 E CA -0.498 55.878 56.400 -0.040 0.000 1.054 287 E CB -0.382 29.305 29.700 -0.021 0.000 1.074 287 E HN 0.231 nan 8.360 nan 0.000 0.433 288 V N 2.244 122.115 119.914 -0.072 0.000 2.472 288 V HA 0.397 4.514 4.120 -0.005 0.000 0.290 288 V C 0.259 176.327 176.094 -0.043 0.000 1.037 288 V CA -1.216 61.037 62.300 -0.079 0.000 0.908 288 V CB 0.766 32.526 31.823 -0.105 0.000 0.985 288 V HN 0.405 nan 8.190 nan 0.000 0.454 289 L N 1.166 122.370 121.223 -0.033 0.000 2.435 289 L HA 0.444 4.781 4.340 -0.005 0.000 0.258 289 L C 0.475 177.335 176.870 -0.016 0.000 1.257 289 L CA 0.271 55.100 54.840 -0.018 0.000 0.823 289 L CB -0.228 41.825 42.059 -0.009 0.000 1.111 289 L HN 0.772 nan 8.230 nan 0.000 0.543 290 D N -0.606 119.788 120.400 -0.011 0.000 2.277 290 D HA 0.235 4.872 4.640 -0.005 0.000 0.249 290 D C -1.885 174.412 176.300 -0.005 0.000 1.134 290 D CA -1.761 52.234 54.000 -0.008 0.000 0.863 290 D CB 1.764 42.561 40.800 -0.006 0.000 1.143 290 D HN 0.374 nan 8.370 nan 0.000 0.458 291 P HA -0.101 nan 4.420 nan 0.000 0.218 291 P C 0.904 178.207 177.300 0.005 0.000 1.149 291 P CA 0.840 63.941 63.100 0.001 0.000 0.817 291 P CB 0.504 32.205 31.700 0.001 0.000 0.785 292 E N 0.163 120.364 120.200 0.003 0.000 2.006 292 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 292 E C 1.967 178.569 176.600 0.003 0.000 0.993 292 E CA 1.775 58.178 56.400 0.005 0.000 0.808 292 E CB -1.594 28.108 29.700 0.004 0.000 0.764 292 E HN 0.315 nan 8.360 nan 0.000 0.449 293 S N 0.723 116.422 115.700 -0.002 0.000 2.626 293 S HA -0.044 4.423 4.470 -0.005 0.000 0.245 293 S C 1.123 175.717 174.600 -0.011 0.000 0.973 293 S CA 0.185 58.381 58.200 -0.007 0.000 0.959 293 S CB -0.511 62.682 63.200 -0.010 0.000 0.762 293 S HN -0.028 nan 8.310 nan 0.000 0.539 294 V N 2.122 122.033 119.914 -0.005 0.000 2.056 294 V HA 0.409 4.526 4.120 -0.005 0.000 0.267 294 V C 0.970 177.067 176.094 0.006 0.000 1.535 294 V CA 0.383 62.679 62.300 -0.007 0.000 1.475 294 V CB -0.987 30.838 31.823 0.003 0.000 1.441 294 V HN 0.695 nan 8.190 nan 0.000 0.500 295 E N 4.293 124.492 120.200 -0.002 0.000 2.148 295 E HA 0.395 4.742 4.350 -0.005 0.000 0.308 295 E C 0.163 176.772 176.600 0.014 0.000 1.278 295 E CA -0.691 55.719 56.400 0.018 0.000 1.368 295 E CB -0.550 29.156 29.700 0.010 0.000 1.229 295 E HN 0.694 nan 8.360 nan 0.000 0.494 296 L N -1.371 119.871 121.223 0.031 0.000 2.573 296 L HA 0.318 4.655 4.340 -0.005 0.000 0.290 296 L C 0.459 177.374 176.870 0.074 0.000 1.247 296 L CA 0.325 55.141 54.840 -0.040 0.000 0.876 296 L CB 0.091 42.168 42.059 0.031 0.000 1.123 296 L HN 0.299 nan 8.230 nan 0.000 0.505 297 K N 3.569 123.909 120.400 -0.101 0.000 2.832 297 K HA 0.201 4.518 4.320 -0.005 0.000 0.243 297 K C -1.333 175.324 176.600 0.095 0.000 1.117 297 K CA -0.393 55.966 56.287 0.121 0.000 1.068 297 K CB 0.604 33.134 32.500 0.049 0.000 1.286 297 K HN 0.640 nan 8.250 nan 0.000 0.553 298 W N 3.345 124.654 121.300 0.014 0.000 2.489 298 W HA 0.008 4.665 4.660 -0.005 0.000 0.327 298 W C 0.321 176.853 176.519 0.023 0.000 1.436 298 W CA -0.109 57.251 57.345 0.024 0.000 1.315 298 W CB 0.768 30.240 29.460 0.020 0.000 1.373 298 W HN 0.505 nan 8.180 nan 0.000 0.557 299 S N 1.557 117.356 115.700 0.165 0.000 2.626 299 S HA 0.345 4.812 4.470 -0.005 0.000 0.243 299 S C -0.437 174.229 174.600 0.109 0.000 1.116 299 S CA -0.431 57.837 58.200 0.113 0.000 1.089 299 S CB 0.945 64.182 63.200 0.061 0.000 1.180 299 S HN 0.458 nan 8.310 nan 0.000 0.523 300 E N 0.846 121.091 120.200 0.076 0.000 2.317 300 E HA 0.544 4.891 4.350 -0.005 0.000 0.270 300 E C -2.991 173.643 176.600 0.057 0.000 0.885 300 E CA -2.285 54.155 56.400 0.067 0.000 0.760 300 E CB 1.072 30.805 29.700 0.054 0.000 1.227 300 E HN 0.051 nan 8.360 nan 0.000 0.434 301 P HA 0.034 nan 4.420 nan 0.000 0.264 301 P C -0.107 177.220 177.300 0.044 0.000 1.179 301 P CA 0.231 63.362 63.100 0.052 0.000 0.763 301 P CB 0.481 32.212 31.700 0.052 0.000 0.806 302 N N 1.820 120.545 118.700 0.042 0.000 2.314 302 N HA -0.045 4.692 4.740 -0.005 0.000 0.200 302 N C 0.980 176.511 175.510 0.036 0.000 1.135 302 N CA 0.183 53.254 53.050 0.036 0.000 0.835 302 N CB 0.066 38.572 38.487 0.031 0.000 0.989 302 N HN 0.529 nan 8.380 nan 0.000 0.478 303 E N 1.302 121.527 120.200 0.041 0.000 3.428 303 E HA -0.358 3.989 4.350 -0.005 0.000 0.443 303 E C 1.026 177.649 176.600 0.038 0.000 1.604 303 E CA 2.278 58.702 56.400 0.041 0.000 1.328 303 E CB -0.787 28.934 29.700 0.036 0.000 1.408 303 E HN 0.101 nan 8.360 nan 0.000 0.437 304 E N 0.076 120.296 120.200 0.034 0.000 2.108 304 E HA -0.278 4.069 4.350 -0.005 0.000 0.203 304 E C 2.032 178.655 176.600 0.040 0.000 1.022 304 E CA 1.856 58.276 56.400 0.033 0.000 0.823 304 E CB -0.598 29.120 29.700 0.031 0.000 0.744 304 E HN 0.538 nan 8.360 nan 0.000 0.456 305 E N 0.462 120.686 120.200 0.040 0.000 2.233 305 E HA -0.202 4.145 4.350 -0.005 0.000 0.199 305 E C 2.075 178.703 176.600 0.047 0.000 1.004 305 E CA 1.837 58.264 56.400 0.046 0.000 0.819 305 E CB -0.236 29.485 29.700 0.035 0.000 0.738 305 E HN 0.323 nan 8.360 nan 0.000 0.478 306 L N -0.276 120.972 121.223 0.041 0.000 2.253 306 L HA 0.283 4.620 4.340 -0.005 0.000 0.205 306 L C 2.856 179.738 176.870 0.020 0.000 1.078 306 L CA 1.604 56.475 54.840 0.052 0.000 0.805 306 L CB -1.672 40.416 42.059 0.048 0.000 0.963 306 L HN 0.383 nan 8.230 nan 0.000 0.459 307 I N 0.302 120.877 120.570 0.009 0.000 2.252 307 I HA -0.008 4.159 4.170 -0.005 0.000 0.245 307 I C 2.907 179.016 176.117 -0.013 0.000 1.102 307 I CA 3.097 64.385 61.300 -0.020 0.000 1.385 307 I CB -1.765 36.236 38.000 0.003 0.000 1.064 307 I HN 0.659 nan 8.210 nan 0.000 0.414 308 K N 0.181 120.598 120.400 0.028 0.000 1.965 308 K HA -0.218 4.099 4.320 -0.005 0.000 0.218 308 K C 2.242 178.875 176.600 0.055 0.000 1.048 308 K CA 1.660 57.974 56.287 0.045 0.000 0.960 308 K CB -1.749 30.794 32.500 0.072 0.000 0.732 308 K HN 0.942 nan 8.250 nan 0.000 0.444 309 F N 1.218 121.133 119.950 -0.058 0.000 2.085 309 F HA -0.287 4.237 4.527 -0.005 0.000 0.299 309 F C 2.024 177.774 175.800 -0.084 0.000 1.096 309 F CA 2.310 60.262 58.000 -0.081 0.000 1.227 309 F CB -0.200 38.666 39.000 -0.224 0.000 0.983 309 F HN 0.197 nan 8.300 nan 0.000 0.482 310 M N 0.860 120.251 119.600 -0.350 0.000 2.488 310 M HA -0.006 4.471 4.480 -0.005 0.000 0.253 310 M C 1.269 177.463 176.300 -0.177 0.000 1.236 310 M CA 1.091 56.132 55.300 -0.432 0.000 1.061 310 M CB -1.820 30.516 32.600 -0.439 0.000 1.050 310 M HN 0.236 nan 8.290 nan 0.000 0.498 311 C N 0.994 120.245 119.300 -0.082 0.000 2.658 311 C HA 0.558 5.015 4.460 -0.005 0.000 0.376 311 C C 1.196 176.162 174.990 -0.039 0.000 1.202 311 C CA -0.329 58.676 59.018 -0.022 0.000 1.435 311 C CB -1.990 25.750 27.740 0.001 0.000 2.076 311 C HN 0.858 nan 8.230 nan 0.000 0.569 312 G N 2.506 111.274 108.800 -0.054 0.000 2.684 312 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.107 312 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.107 312 G C 0.800 175.677 174.900 -0.038 0.000 1.201 312 G CA 0.334 45.416 45.100 -0.031 0.000 1.113 312 G HN 0.491 nan 8.290 nan 0.000 0.356 313 E N 0.773 120.949 120.200 -0.041 0.000 2.150 313 E HA 0.027 4.374 4.350 -0.005 0.000 0.193 313 E C 0.216 176.768 176.600 -0.080 0.000 0.985 313 E CA 0.868 57.254 56.400 -0.023 0.000 0.814 313 E CB -0.054 29.678 29.700 0.054 0.000 0.752 313 E HN 0.341 nan 8.360 nan 0.000 0.466 314 K N 1.421 121.724 120.400 -0.163 0.000 2.827 314 K HA 0.174 4.491 4.320 -0.005 0.000 0.186 314 K C -1.274 175.233 176.600 -0.156 0.000 1.093 314 K CA -0.234 55.952 56.287 -0.169 0.000 0.993 314 K CB 1.347 33.714 32.500 -0.222 0.000 1.199 314 K HN 0.055 nan 8.250 nan 0.000 0.598 315 Q N 1.314 121.024 119.800 -0.151 0.000 3.383 315 Q HA -0.149 4.188 4.340 -0.005 0.000 0.396 315 Q C -0.792 175.053 176.000 -0.258 0.000 1.054 315 Q CA 1.033 56.744 55.803 -0.154 0.000 1.234 315 Q CB -0.087 28.559 28.738 -0.153 0.000 1.085 315 Q HN 0.274 nan 8.270 nan 0.000 0.473 316 F N 0.238 120.098 119.950 -0.149 0.000 2.615 316 F HA 0.126 4.650 4.527 -0.005 0.000 0.312 316 F C -0.091 175.647 175.800 -0.103 0.000 1.119 316 F CA -0.885 57.026 58.000 -0.148 0.000 0.979 316 F CB 1.880 40.729 39.000 -0.253 0.000 1.266 316 F HN 0.407 nan 8.300 nan 0.000 0.444 317 S N 3.121 118.933 115.700 0.185 0.000 3.205 317 S HA -0.111 4.356 4.470 -0.005 0.000 0.381 317 S C 1.421 176.072 174.600 0.086 0.000 1.122 317 S CA 0.604 58.870 58.200 0.110 0.000 1.485 317 S CB -0.213 63.060 63.200 0.122 0.000 1.058 317 S HN 0.849 nan 8.310 nan 0.000 0.570 318 E N 3.743 123.972 120.200 0.048 0.000 2.209 318 E HA -0.198 4.149 4.350 -0.005 0.000 0.196 318 E C 1.864 178.490 176.600 0.042 0.000 0.993 318 E CA 1.473 57.890 56.400 0.029 0.000 0.819 318 E CB -0.234 29.477 29.700 0.018 0.000 0.745 318 E HN 0.960 nan 8.360 nan 0.000 0.477 319 E N 0.988 121.218 120.200 0.050 0.000 2.472 319 E HA -0.120 4.227 4.350 -0.005 0.000 0.200 319 E C 1.682 178.328 176.600 0.077 0.000 1.046 319 E CA 1.054 57.486 56.400 0.054 0.000 0.871 319 E CB -0.328 29.399 29.700 0.045 0.000 0.806 319 E HN 0.369 nan 8.360 nan 0.000 0.533 320 R N -1.904 118.658 120.500 0.104 0.000 2.470 320 R HA 0.293 4.630 4.340 -0.005 0.000 0.210 320 R C 1.903 178.324 176.300 0.201 0.000 0.873 320 R CA 0.226 56.425 56.100 0.165 0.000 1.015 320 R CB 0.090 30.516 30.300 0.210 0.000 1.348 320 R HN 0.254 nan 8.270 nan 0.000 0.650 321 I N 1.751 122.373 120.570 0.087 0.000 2.286 321 I HA -0.181 3.986 4.170 -0.005 0.000 0.248 321 I C 2.278 178.468 176.117 0.121 0.000 1.115 321 I CA 1.515 62.800 61.300 -0.025 0.000 1.392 321 I CB -0.166 37.688 38.000 -0.243 0.000 1.065 321 I HN 0.060 nan 8.210 nan 0.000 0.418 322 R N -0.820 119.730 120.500 0.083 0.000 2.061 322 R HA -0.131 4.206 4.340 -0.005 0.000 0.230 322 R C 2.399 178.764 176.300 0.108 0.000 1.140 322 R CA 1.653 57.803 56.100 0.083 0.000 0.940 322 R CB -0.869 29.465 30.300 0.057 0.000 0.839 322 R HN 0.264 nan 8.270 nan 0.000 0.429 323 S N -0.104 115.663 115.700 0.112 0.000 2.493 323 S HA -0.104 4.363 4.470 -0.005 0.000 0.243 323 S C 1.697 176.380 174.600 0.139 0.000 0.991 323 S CA 1.284 59.550 58.200 0.109 0.000 0.957 323 S CB -0.236 63.027 63.200 0.105 0.000 0.756 323 S HN 0.540 nan 8.310 nan 0.000 0.521 324 G N 0.266 109.193 108.800 0.212 0.000 2.447 324 G HA2 -0.019 3.938 3.960 -0.005 0.000 0.211 324 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.211 324 G C 1.297 176.226 174.900 0.049 0.000 1.184 324 G CA 0.715 45.930 45.100 0.193 0.000 0.813 324 G HN 0.466 nan 8.290 nan 0.000 0.540 325 V N 1.000 120.998 119.914 0.140 0.000 2.913 325 V HA -0.045 4.072 4.120 -0.005 0.000 0.260 325 V C 2.534 178.656 176.094 0.046 0.000 1.098 325 V CA 1.849 64.195 62.300 0.076 0.000 1.121 325 V CB -0.144 31.746 31.823 0.112 0.000 0.714 325 V HN 0.293 nan 8.190 nan 0.000 0.487 326 K N 1.327 121.760 120.400 0.055 0.000 2.007 326 K HA -0.072 4.245 4.320 -0.005 0.000 0.206 326 K C 2.125 178.741 176.600 0.026 0.000 1.047 326 K CA 1.440 57.751 56.287 0.041 0.000 0.937 326 K CB -0.242 32.287 32.500 0.047 0.000 0.718 326 K HN 0.271 nan 8.250 nan 0.000 0.438 327 R N 0.042 120.555 120.500 0.022 0.000 2.323 327 R HA 0.039 4.376 4.340 -0.005 0.000 0.198 327 R C 1.543 177.838 176.300 -0.008 0.000 0.988 327 R CA 0.325 56.430 56.100 0.009 0.000 1.041 327 R CB -0.072 30.236 30.300 0.014 0.000 0.926 327 R HN 0.188 nan 8.270 nan 0.000 0.476 328 L N -1.074 120.141 121.223 -0.014 0.000 2.253 328 L HA 0.129 4.467 4.340 -0.005 0.000 0.205 328 L C 1.913 178.789 176.870 0.009 0.000 1.078 328 L CA 1.522 56.349 54.840 -0.021 0.000 0.805 328 L CB -0.234 41.801 42.059 -0.040 0.000 0.963 328 L HN -0.081 nan 8.230 nan 0.000 0.459 329 S N -0.713 114.997 115.700 0.016 0.000 2.371 329 S HA -0.047 4.420 4.470 -0.005 0.000 0.221 329 S C 1.791 176.401 174.600 0.017 0.000 1.036 329 S CA 0.491 58.705 58.200 0.023 0.000 0.965 329 S CB -0.190 63.026 63.200 0.026 0.000 0.845 329 S HN 0.367 nan 8.310 nan 0.000 0.475 330 K N 1.671 122.079 120.400 0.013 0.000 2.589 330 K HA 0.133 4.450 4.320 -0.005 0.000 0.195 330 K C 1.391 177.994 176.600 0.004 0.000 1.040 330 K CA 0.444 56.736 56.287 0.008 0.000 0.950 330 K CB -0.430 32.074 32.500 0.008 0.000 0.781 330 K HN 0.295 nan 8.250 nan 0.000 0.486 331 S N 0.201 115.905 115.700 0.007 0.000 2.540 331 S HA 0.128 4.595 4.470 -0.005 0.000 0.218 331 S C 1.203 175.807 174.600 0.006 0.000 0.977 331 S CA -0.185 58.017 58.200 0.005 0.000 0.918 331 S CB 0.398 63.602 63.200 0.006 0.000 0.806 331 S HN 0.332 nan 8.310 nan 0.000 0.496 332 R N 0.812 121.320 120.500 0.012 0.000 2.437 332 R HA 0.290 4.628 4.340 -0.005 0.000 0.257 332 R C 0.944 177.249 176.300 0.009 0.000 0.927 332 R CA 0.071 56.181 56.100 0.016 0.000 1.078 332 R CB -0.256 30.065 30.300 0.035 0.000 1.161 332 R HN 0.367 nan 8.270 nan 0.000 0.529 333 Q N 1.571 121.374 119.800 0.005 0.000 2.474 333 Q HA 0.415 4.753 4.340 -0.005 0.000 0.256 333 Q C 1.073 177.069 176.000 -0.007 0.000 1.048 333 Q CA 0.404 56.208 55.803 0.001 0.000 0.922 333 Q CB -0.372 28.365 28.738 -0.001 0.000 1.288 333 Q HN 0.407 nan 8.270 nan 0.000 0.484 334 G N -0.032 108.763 108.800 -0.007 0.000 2.611 334 G HA2 -0.026 3.932 3.960 -0.005 0.000 0.301 334 G HA3 -0.026 3.932 3.960 -0.005 0.000 0.301 334 G C 0.597 175.489 174.900 -0.014 0.000 1.233 334 G CA 1.565 46.657 45.100 -0.013 0.000 0.993 334 G HN 2.488 nan 8.290 nan 0.000 0.553 335 S N -1.604 114.083 115.700 -0.022 0.000 2.579 335 S HA 0.763 5.230 4.470 -0.005 0.000 0.272 335 S C -0.530 174.053 174.600 -0.029 0.000 1.141 335 S CA 0.502 58.688 58.200 -0.022 0.000 0.843 335 S CB 1.836 65.025 63.200 -0.018 0.000 1.122 335 S HN 2.045 nan 8.310 nan 0.000 0.468 336 T N -0.519 114.019 114.554 -0.027 0.000 2.875 336 T HA 0.584 4.931 4.350 -0.005 0.000 0.284 336 T C -0.259 174.445 174.700 0.008 0.000 0.995 336 T CA -0.614 61.475 62.100 -0.017 0.000 1.060 336 T CB 1.210 70.064 68.868 -0.024 0.000 0.967 336 T HN 0.752 nan 8.240 nan 0.000 0.476 337 Q N 1.569 121.388 119.800 0.032 0.000 2.304 337 Q HA 0.503 4.840 4.340 -0.005 0.000 0.260 337 Q C 0.423 176.509 176.000 0.143 0.000 0.965 337 Q CA 0.055 55.898 55.803 0.068 0.000 0.898 337 Q CB 0.329 29.089 28.738 0.037 0.000 1.196 337 Q HN 0.998 nan 8.270 nan 0.000 0.402 338 G N 3.655 112.526 108.800 0.118 0.000 2.507 338 G HA2 0.421 4.378 3.960 -0.005 0.000 0.271 338 G HA3 0.421 4.378 3.960 -0.005 0.000 0.271 338 G C -0.751 174.255 174.900 0.178 0.000 1.189 338 G CA -0.704 44.506 45.100 0.182 0.000 0.859 338 G HN 0.545 nan 8.290 nan 0.000 0.542 339 R N 1.257 121.853 120.500 0.159 0.000 2.393 339 R HA 0.273 4.610 4.340 -0.005 0.000 0.310 339 R C 1.233 177.648 176.300 0.191 0.000 0.968 339 R CA -0.948 55.190 56.100 0.064 0.000 0.867 339 R CB 1.650 31.865 30.300 -0.142 0.000 1.124 339 R HN 0.487 nan 8.270 nan 0.000 0.450 340 L N 1.657 122.941 121.223 0.101 0.000 2.127 340 L HA -0.245 4.092 4.340 -0.005 0.000 0.211 340 L C 1.179 178.128 176.870 0.131 0.000 1.089 340 L CA 1.527 56.417 54.840 0.084 0.000 0.757 340 L CB 0.004 42.078 42.059 0.024 0.000 0.899 340 L HN 0.568 nan 8.230 nan 0.000 0.434 341 D N 0.396 120.845 120.400 0.081 0.000 2.127 341 D HA -0.237 4.400 4.640 -0.005 0.000 0.190 341 D C 1.238 177.576 176.300 0.064 0.000 1.000 341 D CA 1.665 55.712 54.000 0.078 0.000 0.839 341 D CB -0.337 40.487 40.800 0.040 0.000 0.955 341 D HN 0.375 nan 8.370 nan 0.000 0.446 342 D N -0.926 119.464 120.400 -0.017 0.000 2.400 342 D HA -0.076 4.561 4.640 -0.005 0.000 0.242 342 D C 1.038 177.044 176.300 -0.490 0.000 1.077 342 D CA 0.368 54.244 54.000 -0.207 0.000 0.943 342 D CB -0.298 40.309 40.800 -0.321 0.000 0.882 342 D HN 0.329 nan 8.370 nan 0.000 0.529 343 F N -1.235 118.619 119.950 -0.160 0.000 2.577 343 F HA 0.190 4.713 4.527 -0.006 0.000 0.282 343 F C 0.365 176.050 175.800 -0.192 0.000 0.957 343 F CA -0.281 57.541 58.000 -0.296 0.000 1.168 343 F CB 0.503 39.132 39.000 -0.618 0.000 0.958 343 F HN -0.261 nan 8.300 nan 0.000 0.702 344 F N 1.741 121.809 119.950 0.198 0.000 2.458 344 F HA 0.570 5.096 4.527 -0.001 0.000 0.336 344 F C 0.503 176.343 175.800 0.067 0.000 1.114 344 F CA -1.917 56.148 58.000 0.108 0.000 0.987 344 F CB 0.231 39.283 39.000 0.086 0.000 1.130 344 F HN -0.257 nan 8.300 nan 0.000 0.458 345 K N 2.398 122.945 120.400 0.244 0.000 2.412 345 K HA 0.508 4.825 4.320 -0.005 0.000 0.281 345 K C -0.227 176.435 176.600 0.102 0.000 1.027 345 K CA -0.409 55.955 56.287 0.129 0.000 0.989 345 K CB -0.051 32.502 32.500 0.087 0.000 0.935 345 K HN 0.557 nan 8.250 nan 0.000 0.475 346 V N 2.417 122.373 119.914 0.070 0.000 2.740 346 V HA 0.158 4.275 4.120 -0.005 0.000 0.303 346 V C 1.081 177.185 176.094 0.017 0.000 1.054 346 V CA 0.413 62.737 62.300 0.039 0.000 1.106 346 V CB 1.499 33.326 31.823 0.007 0.000 0.957 346 V HN 0.978 nan 8.190 nan 0.000 0.486 347 T N 2.139 116.696 114.554 0.006 0.000 3.288 347 T HA 0.551 4.898 4.350 -0.005 0.000 0.293 347 T C 0.427 175.120 174.700 -0.013 0.000 1.008 347 T CA 0.367 62.464 62.100 -0.004 0.000 0.929 347 T CB 0.145 69.010 68.868 -0.006 0.000 1.152 347 T HN 1.421 nan 8.240 nan 0.000 0.517 348 G N 1.228 110.016 108.800 -0.019 0.000 2.466 348 G HA2 0.079 4.037 3.960 -0.005 0.000 0.316 348 G HA3 0.079 4.037 3.960 -0.005 0.000 0.316 348 G C -0.901 173.985 174.900 -0.023 0.000 1.270 348 G CA -0.814 44.272 45.100 -0.024 0.000 0.982 348 G HN 0.320 nan 8.290 nan 0.000 0.506 349 S N -0.914 114.774 115.700 -0.021 0.000 2.566 349 S HA 0.732 5.199 4.470 -0.005 0.000 0.298 349 S C -0.723 173.869 174.600 -0.012 0.000 1.083 349 S CA -0.552 57.638 58.200 -0.017 0.000 0.978 349 S CB 1.848 65.037 63.200 -0.019 0.000 1.073 349 S HN 1.212 nan 8.310 nan 0.000 0.491 350 L N 2.253 123.470 121.223 -0.010 0.000 2.295 350 L HA 0.689 5.026 4.340 -0.005 0.000 0.285 350 L C -0.578 176.288 176.870 -0.007 0.000 1.035 350 L CA 0.233 55.068 54.840 -0.009 0.000 0.806 350 L CB 1.396 43.450 42.059 -0.009 0.000 1.214 350 L HN 0.608 nan 8.230 nan 0.000 0.426 351 S N 1.823 117.519 115.700 -0.006 0.000 2.502 351 S HA 0.499 4.966 4.470 -0.005 0.000 0.304 351 S C -0.656 173.942 174.600 -0.003 0.000 1.097 351 S CA -0.665 57.532 58.200 -0.004 0.000 1.045 351 S CB 1.466 64.664 63.200 -0.003 0.000 1.019 351 S HN 0.808 nan 8.310 nan 0.000 0.481 352 S N 2.549 118.247 115.700 -0.002 0.000 2.546 352 S HA 0.408 4.875 4.470 -0.005 0.000 0.290 352 S C 0.561 175.161 174.600 -0.002 0.000 1.290 352 S CA -0.682 57.517 58.200 -0.002 0.000 1.069 352 S CB 0.198 63.397 63.200 -0.002 0.000 0.846 352 S HN 0.945 nan 8.310 nan 0.000 0.495 353 A N 2.698 125.516 122.820 -0.002 0.000 2.561 353 A HA 0.466 4.783 4.320 -0.005 0.000 0.234 353 A C 1.054 178.638 177.584 -0.001 0.000 1.055 353 A CA 0.093 52.129 52.037 -0.002 0.000 0.756 353 A CB -0.868 18.131 19.000 -0.002 0.000 0.986 353 A HN 1.714 nan 8.150 nan 0.000 0.505 354 K N 2.726 123.126 120.400 -0.000 0.000 2.404 354 K HA -0.021 4.297 4.320 -0.005 0.000 0.271 354 K C 0.422 177.022 176.600 0.000 0.000 1.130 354 K CA 1.131 57.418 56.287 0.000 0.000 1.181 354 K CB -0.498 32.003 32.500 0.000 0.000 0.840 354 K HN 0.804 nan 8.250 nan 0.000 0.483 355 R N 1.757 122.257 120.500 0.000 0.000 2.351 355 R HA 0.380 4.717 4.340 -0.005 0.000 0.321 355 R C 0.228 176.528 176.300 0.000 0.000 1.182 355 R CA 0.729 56.829 56.100 0.000 0.000 1.011 355 R CB -0.222 30.078 30.300 0.000 0.000 1.048 355 R HN 0.826 nan 8.270 nan 0.000 0.490 356 K N 0.000 120.400 120.400 0.000 0.000 2.780 356 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 356 K CA 0.000 56.287 56.287 0.000 0.000 0.838 356 K CB 0.000 32.500 32.500 0.000 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543