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 2iic_1_C DATA FIRST_RESID 4 DATA SEQUENCE DAIPEVKAIL EAKNEEELVT FTSRWSAEER KELRTQFQDT TGLEFIAFLK DATA SEQUENCE KCIKNGPYED VMALGWDCNI SARVNVIKKA MKNVNDFRAI HDVVLIATPD DATA SEQUENCE ERLKLAQAYK EKTGNDLLQD FVDQIPLTSA ASYLCHLAIR ENRTPRGSVA DATA SEQUENCE SDAEVLKHNL IDADEPDHEA VVRLIITSTA DEYKEINHRF EVLTGKSVQE DATA SEQUENCE AIETRYADKE NARGLCIAHY YNLAPARAVA YAFHSAVETQ NDDMAYEQAA DATA SEQUENCE RITGLFHDLH KFAWVHYACW GVMRDDILSR FQSKEANKVN FRDACLMFWK DATA SEQUENCE LA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.371 176.300 0.118 0.000 2.045 4 D CA 0.000 54.043 54.000 0.072 0.000 0.868 4 D CB 0.000 40.831 40.800 0.051 0.000 0.688 5 A N 0.606 123.533 122.820 0.179 0.000 2.460 5 A HA 0.350 4.671 4.320 0.001 0.000 0.258 5 A C 1.951 179.709 177.584 0.290 0.000 1.300 5 A CA -0.148 52.062 52.037 0.287 0.000 0.913 5 A CB -0.574 18.713 19.000 0.478 0.000 1.031 5 A HN 0.422 nan 8.150 nan 0.000 0.512 6 I N 1.172 121.845 120.570 0.171 0.000 2.179 6 I HA -0.147 4.023 4.170 0.001 0.000 0.242 6 I C -0.160 176.061 176.117 0.173 0.000 1.088 6 I CA 1.516 62.922 61.300 0.177 0.000 1.357 6 I CB -0.728 37.330 38.000 0.096 0.000 1.051 6 I HN 0.273 nan 8.210 nan 0.000 0.409 7 P HA -0.218 nan 4.420 nan 0.000 0.218 7 P C 1.390 178.734 177.300 0.072 0.000 1.149 7 P CA 1.584 64.719 63.100 0.059 0.000 0.817 7 P CB -0.099 31.620 31.700 0.032 0.000 0.785 8 E N 0.137 120.393 120.200 0.094 0.000 2.012 8 E HA -0.162 4.188 4.350 0.001 0.000 0.197 8 E C 2.094 178.625 176.600 -0.116 0.000 1.007 8 E CA 1.339 57.768 56.400 0.049 0.000 0.816 8 E CB -0.634 29.170 29.700 0.174 0.000 0.762 8 E HN -0.065 nan 8.360 nan 0.000 0.451 9 V N 1.278 120.988 119.914 -0.340 0.000 2.332 9 V HA -0.277 3.844 4.120 0.001 0.000 0.248 9 V C 2.466 178.473 176.094 -0.144 0.000 1.055 9 V CA 2.594 64.513 62.300 -0.635 0.000 1.038 9 V CB -0.478 30.878 31.823 -0.778 0.000 0.651 9 V HN 0.287 nan 8.190 nan 0.000 0.450 10 K N 0.976 121.442 120.400 0.109 0.000 2.211 10 K HA -0.081 4.240 4.320 0.001 0.000 0.204 10 K C 1.785 178.500 176.600 0.191 0.000 1.047 10 K CA 2.109 58.585 56.287 0.315 0.000 0.935 10 K CB -0.655 32.046 32.500 0.336 0.000 0.728 10 K HN 0.555 nan 8.250 nan 0.000 0.452 11 A N -0.047 122.819 122.820 0.077 0.000 2.030 11 A HA 0.157 4.477 4.320 0.001 0.000 0.215 11 A C 2.084 179.682 177.584 0.022 0.000 1.164 11 A CA 0.624 52.694 52.037 0.055 0.000 0.697 11 A CB -0.286 18.733 19.000 0.032 0.000 0.827 11 A HN 0.290 nan 8.150 nan 0.000 0.457 12 I N -0.554 119.998 120.570 -0.030 0.000 2.252 12 I HA -0.217 3.954 4.170 0.001 0.000 0.245 12 I C 2.011 178.108 176.117 -0.032 0.000 1.102 12 I CA 0.952 62.221 61.300 -0.051 0.000 1.385 12 I CB -0.228 37.690 38.000 -0.138 0.000 1.064 12 I HN 0.219 nan 8.210 nan 0.000 0.414 13 L N 0.407 121.619 121.223 -0.020 0.000 2.217 13 L HA -0.145 4.196 4.340 0.001 0.000 0.211 13 L C 2.356 179.181 176.870 -0.074 0.000 1.107 13 L CA 1.626 56.435 54.840 -0.052 0.000 0.783 13 L CB -0.665 41.370 42.059 -0.041 0.000 0.919 13 L HN 0.218 nan 8.230 nan 0.000 0.442 14 E N -0.591 119.620 120.200 0.018 0.000 2.076 14 E HA -0.070 4.280 4.350 0.001 0.000 0.190 14 E C 2.095 178.680 176.600 -0.025 0.000 0.979 14 E CA 0.949 57.351 56.400 0.002 0.000 0.807 14 E CB -0.228 29.525 29.700 0.088 0.000 0.761 14 E HN 0.440 nan 8.360 nan 0.000 0.454 15 A N 1.186 124.000 122.820 -0.011 0.000 2.239 15 A HA -0.095 4.225 4.320 0.001 0.000 0.209 15 A C 0.615 178.179 177.584 -0.033 0.000 1.171 15 A CA 0.397 52.424 52.037 -0.017 0.000 0.768 15 A CB -0.448 18.549 19.000 -0.005 0.000 0.790 15 A HN 0.175 nan 8.150 nan 0.000 0.478 16 K N -0.403 119.967 120.400 -0.050 0.000 3.012 16 K HA -0.179 4.142 4.320 0.001 0.000 0.259 16 K C -0.053 176.516 176.600 -0.052 0.000 0.989 16 K CA 0.732 56.982 56.287 -0.061 0.000 0.728 16 K CB -1.571 30.887 32.500 -0.070 0.000 1.260 16 K HN 0.590 nan 8.250 nan 0.000 0.480 17 N N 1.626 120.309 118.700 -0.029 0.000 3.124 17 N HA 0.006 4.747 4.740 0.001 0.000 0.284 17 N C 0.435 175.946 175.510 0.002 0.000 1.209 17 N CA 0.240 53.280 53.050 -0.016 0.000 1.149 17 N CB 0.406 38.894 38.487 0.002 0.000 1.434 17 N HN 0.290 nan 8.380 nan 0.000 0.529 18 E N 0.692 120.859 120.200 -0.055 0.000 2.233 18 E HA -0.220 4.130 4.350 0.001 0.000 0.199 18 E C 0.961 177.605 176.600 0.075 0.000 1.004 18 E CA 1.144 57.499 56.400 -0.074 0.000 0.819 18 E CB 0.314 29.686 29.700 -0.546 0.000 0.738 18 E HN 0.672 nan 8.360 nan 0.000 0.478 19 E N 0.725 120.948 120.200 0.040 0.000 2.107 19 E HA -0.164 4.187 4.350 0.001 0.000 0.191 19 E C 1.873 178.544 176.600 0.118 0.000 0.982 19 E CA 0.663 57.112 56.400 0.081 0.000 0.809 19 E CB -0.077 29.650 29.700 0.045 0.000 0.756 19 E HN 0.272 nan 8.360 nan 0.000 0.459 20 E N 1.254 121.518 120.200 0.107 0.000 2.028 20 E HA -0.125 4.225 4.350 0.001 0.000 0.191 20 E C 2.305 179.029 176.600 0.207 0.000 0.988 20 E CA 0.329 56.807 56.400 0.130 0.000 0.799 20 E CB -0.484 29.268 29.700 0.086 0.000 0.755 20 E HN 0.121 nan 8.360 nan 0.000 0.447 21 L N 1.006 122.352 121.223 0.206 0.000 2.064 21 L HA -0.242 4.099 4.340 0.001 0.000 0.216 21 L C 2.333 179.425 176.870 0.370 0.000 1.077 21 L CA 1.398 56.415 54.840 0.295 0.000 0.766 21 L CB -0.412 41.830 42.059 0.306 0.000 0.890 21 L HN -0.063 nan 8.230 nan 0.000 0.435 22 V N -0.741 119.352 119.914 0.299 0.000 2.223 22 V HA -0.337 3.783 4.120 0.001 0.000 0.244 22 V C 2.531 178.707 176.094 0.137 0.000 1.045 22 V CA 2.367 64.792 62.300 0.209 0.000 1.000 22 V CB -1.308 30.627 31.823 0.186 0.000 0.635 22 V HN 0.701 nan 8.190 nan 0.000 0.445 23 T N -0.220 114.411 114.554 0.128 0.000 2.665 23 T HA -0.329 4.021 4.350 0.001 0.000 0.268 23 T C 1.765 176.515 174.700 0.084 0.000 1.035 23 T CA 2.169 64.309 62.100 0.067 0.000 1.151 23 T CB -0.779 68.131 68.868 0.071 0.000 0.862 23 T HN 0.340 nan 8.240 nan 0.000 0.438 24 F N 2.620 122.613 119.950 0.071 0.000 2.065 24 F HA -0.201 4.326 4.527 0.001 0.000 0.298 24 F C 2.492 178.397 175.800 0.175 0.000 1.112 24 F CA 1.996 60.084 58.000 0.146 0.000 1.212 24 F CB -0.995 38.174 39.000 0.280 0.000 0.975 24 F HN 0.108 nan 8.300 nan 0.000 0.476 25 T N -0.282 114.529 114.554 0.428 0.000 2.929 25 T HA -0.166 4.184 4.350 0.001 0.000 0.271 25 T C 2.167 176.758 174.700 -0.181 0.000 1.085 25 T CA 1.299 63.593 62.100 0.323 0.000 1.125 25 T CB -0.632 68.460 68.868 0.375 0.000 0.874 25 T HN 0.505 nan 8.240 nan 0.000 0.494 26 S N 1.867 117.425 115.700 -0.237 0.000 2.423 26 S HA -0.093 4.377 4.470 0.001 0.000 0.231 26 S C 1.991 176.360 174.600 -0.385 0.000 1.014 26 S CA 0.400 58.413 58.200 -0.310 0.000 0.965 26 S CB -0.259 62.809 63.200 -0.220 0.000 0.785 26 S HN 0.526 nan 8.310 nan 0.000 0.495 27 R N 0.624 120.766 120.500 -0.598 0.000 2.082 27 R HA 0.010 4.351 4.340 0.001 0.000 0.228 27 R C 0.459 176.361 176.300 -0.663 0.000 1.140 27 R CA 0.899 56.525 56.100 -0.791 0.000 0.920 27 R CB -0.760 28.703 30.300 -1.395 0.000 0.828 27 R HN 0.477 nan 8.270 nan 0.000 0.430 28 W N 2.344 123.475 121.300 -0.280 0.000 2.377 28 W HA -0.067 4.593 4.660 0.001 0.000 0.341 28 W C 1.009 177.366 176.519 -0.270 0.000 1.240 28 W CA -0.518 56.666 57.345 -0.268 0.000 1.311 28 W CB 0.076 29.353 29.460 -0.306 0.000 1.175 28 W HN 0.164 nan 8.180 nan 0.000 0.571 29 S N 1.380 117.106 115.700 0.042 0.000 2.747 29 S HA 0.732 5.203 4.470 0.001 0.000 0.300 29 S C 0.975 175.527 174.600 -0.080 0.000 1.121 29 S CA -0.451 57.718 58.200 -0.052 0.000 0.995 29 S CB 1.533 64.711 63.200 -0.036 0.000 1.113 29 S HN 0.719 nan 8.310 nan 0.000 0.547 30 A N 1.479 124.238 122.820 -0.101 0.000 1.863 30 A HA -0.243 4.078 4.320 0.001 0.000 0.218 30 A C 2.073 179.608 177.584 -0.082 0.000 1.233 30 A CA 2.392 54.363 52.037 -0.109 0.000 0.655 30 A CB -1.854 17.080 19.000 -0.111 0.000 0.839 30 A HN 1.064 nan 8.150 nan 0.000 0.454 31 E N -0.184 119.983 120.200 -0.055 0.000 2.110 31 E HA -0.209 4.141 4.350 0.001 0.000 0.193 31 E C 1.737 178.315 176.600 -0.036 0.000 0.988 31 E CA 1.282 57.660 56.400 -0.038 0.000 0.804 31 E CB -0.507 29.178 29.700 -0.025 0.000 0.745 31 E HN 0.766 nan 8.360 nan 0.000 0.458 32 E N 0.984 121.171 120.200 -0.021 0.000 2.070 32 E HA -0.230 4.120 4.350 0.001 0.000 0.197 32 E C 2.274 178.824 176.600 -0.085 0.000 1.004 32 E CA 1.242 57.637 56.400 -0.009 0.000 0.805 32 E CB -0.186 29.580 29.700 0.111 0.000 0.744 32 E HN 0.181 nan 8.360 nan 0.000 0.451 33 R N 1.078 121.508 120.500 -0.117 0.000 2.096 33 R HA -0.201 4.139 4.340 0.001 0.000 0.240 33 R C 2.381 178.646 176.300 -0.059 0.000 1.139 33 R CA 1.973 57.961 56.100 -0.187 0.000 0.952 33 R CB -0.156 29.907 30.300 -0.395 0.000 0.854 33 R HN 0.009 nan 8.270 nan 0.000 0.436 34 K N 0.302 120.675 120.400 -0.045 0.000 2.032 34 K HA -0.256 4.064 4.320 0.001 0.000 0.209 34 K C 1.971 178.558 176.600 -0.021 0.000 1.048 34 K CA 1.955 58.238 56.287 -0.007 0.000 0.927 34 K CB -0.107 32.390 32.500 -0.004 0.000 0.712 34 K HN -0.007 nan 8.250 nan 0.000 0.441 35 E N 1.085 121.260 120.200 -0.042 0.000 2.021 35 E HA -0.245 4.106 4.350 0.001 0.000 0.200 35 E C 1.871 178.427 176.600 -0.074 0.000 1.015 35 E CA 1.639 58.010 56.400 -0.048 0.000 0.824 35 E CB -0.761 28.907 29.700 -0.053 0.000 0.762 35 E HN 0.279 nan 8.360 nan 0.000 0.454 36 L N 1.418 122.557 121.223 -0.140 0.000 2.010 36 L HA -0.246 4.094 4.340 0.001 0.000 0.219 36 L C 2.572 179.340 176.870 -0.169 0.000 1.077 36 L CA 2.649 57.363 54.840 -0.210 0.000 0.773 36 L CB -1.085 40.750 42.059 -0.373 0.000 0.892 36 L HN 0.288 nan 8.230 nan 0.000 0.436 37 R N -1.154 119.242 120.500 -0.173 0.000 2.096 37 R HA -0.200 4.141 4.340 0.001 0.000 0.240 37 R C 2.172 178.494 176.300 0.036 0.000 1.139 37 R CA 2.450 58.446 56.100 -0.172 0.000 0.952 37 R CB -0.440 29.836 30.300 -0.039 0.000 0.854 37 R HN 0.714 nan 8.270 nan 0.000 0.436 38 T N -1.272 113.301 114.554 0.032 0.000 2.812 38 T HA -0.092 4.258 4.350 0.001 0.000 0.264 38 T C 1.923 176.651 174.700 0.047 0.000 1.042 38 T CA 0.633 62.764 62.100 0.053 0.000 1.140 38 T CB -0.297 68.588 68.868 0.028 0.000 0.870 38 T HN 0.202 nan 8.240 nan 0.000 0.445 39 Q N 0.242 120.054 119.800 0.019 0.000 2.045 39 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 39 Q C 2.025 178.040 176.000 0.026 0.000 0.991 39 Q CA 1.842 57.648 55.803 0.005 0.000 0.851 39 Q CB -0.634 28.091 28.738 -0.021 0.000 0.911 39 Q HN 0.664 nan 8.270 nan 0.000 0.418 40 F N 1.626 121.520 119.950 -0.094 0.000 2.091 40 F HA -0.312 4.216 4.527 0.001 0.000 0.299 40 F C 2.642 178.404 175.800 -0.063 0.000 1.103 40 F CA 2.324 60.276 58.000 -0.081 0.000 1.228 40 F CB -0.275 38.680 39.000 -0.075 0.000 0.984 40 F HN 0.160 nan 8.300 nan 0.000 0.477 41 Q N -0.136 119.769 119.800 0.176 0.000 2.226 41 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 41 Q C 1.535 177.495 176.000 -0.067 0.000 0.975 41 Q CA 1.988 57.830 55.803 0.065 0.000 0.866 41 Q CB -0.180 28.640 28.738 0.135 0.000 0.915 41 Q HN 0.444 nan 8.270 nan 0.000 0.440 42 D N -0.553 119.810 120.400 -0.062 0.000 2.120 42 D HA -0.064 4.576 4.640 0.001 0.000 0.202 42 D C 1.501 177.725 176.300 -0.126 0.000 0.972 42 D CA 1.614 55.569 54.000 -0.074 0.000 0.837 42 D CB -0.336 40.436 40.800 -0.046 0.000 0.989 42 D HN 0.190 nan 8.370 nan 0.000 0.469 43 T N -0.614 113.841 114.554 -0.166 0.000 3.163 43 T HA -0.041 4.309 4.350 0.001 0.000 0.260 43 T C 1.650 176.169 174.700 -0.300 0.000 1.156 43 T CA 1.540 63.521 62.100 -0.198 0.000 1.072 43 T CB -0.026 68.735 68.868 -0.179 0.000 0.937 43 T HN 0.325 nan 8.240 nan 0.000 0.528 44 T N -3.091 111.231 114.554 -0.386 0.000 3.051 44 T HA 0.433 4.783 4.350 0.001 0.000 0.254 44 T C 1.705 176.220 174.700 -0.308 0.000 0.916 44 T CA 0.805 62.633 62.100 -0.454 0.000 0.894 44 T CB 0.123 68.463 68.868 -0.879 0.000 1.251 44 T HN 0.367 nan 8.240 nan 0.000 0.517 45 G N 1.710 110.370 108.800 -0.233 0.000 2.141 45 G HA2 -0.143 3.818 3.960 0.001 0.000 0.242 45 G HA3 -0.143 3.818 3.960 0.001 0.000 0.242 45 G C -0.217 174.622 174.900 -0.101 0.000 0.982 45 G CA 0.247 45.269 45.100 -0.130 0.000 0.662 45 G HN 0.728 nan 8.290 nan 0.000 0.527 46 L N 0.558 121.696 121.223 -0.142 0.000 2.333 46 L HA 0.523 4.864 4.340 0.001 0.000 0.280 46 L C 0.347 177.316 176.870 0.164 0.000 1.004 46 L CA -0.994 53.827 54.840 -0.032 0.000 0.820 46 L CB 1.834 43.752 42.059 -0.236 0.000 1.247 46 L HN 0.045 nan 8.230 nan 0.000 0.416 47 E N 2.547 122.847 120.200 0.167 0.000 2.159 47 E HA -0.051 4.300 4.350 0.001 0.000 0.272 47 E C 0.682 177.429 176.600 0.245 0.000 1.138 47 E CA 0.016 56.536 56.400 0.199 0.000 0.915 47 E CB 0.517 30.294 29.700 0.130 0.000 1.028 47 E HN 0.517 nan 8.360 nan 0.000 0.423 48 F N 5.766 125.793 119.950 0.128 0.000 2.082 48 F HA -0.368 4.160 4.527 0.001 0.000 0.298 48 F C 1.557 177.311 175.800 -0.077 0.000 1.091 48 F CA 1.713 59.629 58.000 -0.140 0.000 1.230 48 F CB 0.040 38.833 39.000 -0.345 0.000 0.983 48 F HN 0.519 nan 8.300 nan 0.000 0.485 49 I N 0.732 121.284 120.570 -0.029 0.000 2.090 49 I HA -0.268 3.903 4.170 0.001 0.000 0.236 49 I C 2.841 178.877 176.117 -0.135 0.000 1.064 49 I CA 1.612 62.848 61.300 -0.107 0.000 1.324 49 I CB -2.231 35.819 38.000 0.083 0.000 1.044 49 I HN 0.250 nan 8.210 nan 0.000 0.399 50 A N 0.173 122.980 122.820 -0.021 0.000 1.986 50 A HA -0.273 4.048 4.320 0.001 0.000 0.220 50 A C 2.286 179.858 177.584 -0.020 0.000 1.171 50 A CA 1.536 53.569 52.037 -0.007 0.000 0.640 50 A CB -1.120 17.904 19.000 0.041 0.000 0.811 50 A HN 0.416 nan 8.150 nan 0.000 0.451 51 F N -0.391 119.459 119.950 -0.168 0.000 2.234 51 F HA -0.034 4.494 4.527 0.001 0.000 0.299 51 F C 1.736 177.378 175.800 -0.264 0.000 1.087 51 F CA 1.374 59.273 58.000 -0.168 0.000 1.340 51 F CB -0.107 38.826 39.000 -0.111 0.000 1.031 51 F HN 0.222 nan 8.300 nan 0.000 0.500 52 L N 0.865 121.841 121.223 -0.411 0.000 2.068 52 L HA -0.040 4.301 4.340 0.001 0.000 0.204 52 L C 1.986 178.685 176.870 -0.285 0.000 1.076 52 L CA 1.682 56.249 54.840 -0.456 0.000 0.753 52 L CB -0.870 40.843 42.059 -0.578 0.000 0.910 52 L HN -0.099 nan 8.230 nan 0.000 0.439 53 K N 0.198 120.478 120.400 -0.201 0.000 2.633 53 K HA -0.159 4.161 4.320 0.001 0.000 0.193 53 K C 1.065 177.587 176.600 -0.130 0.000 1.033 53 K CA 1.087 57.302 56.287 -0.118 0.000 0.980 53 K CB -0.094 32.364 32.500 -0.071 0.000 0.800 53 K HN 0.445 nan 8.250 nan 0.000 0.493 54 K N -2.225 118.049 120.400 -0.210 0.000 2.521 54 K HA 0.151 4.471 4.320 0.001 0.000 0.213 54 K C 1.335 177.765 176.600 -0.284 0.000 1.223 54 K CA -0.019 56.144 56.287 -0.206 0.000 1.013 54 K CB 0.002 32.391 32.500 -0.185 0.000 1.017 54 K HN -0.102 nan 8.250 nan 0.000 0.591 55 C N 0.746 119.826 119.300 -0.366 0.000 2.487 55 C HA 0.447 4.907 4.460 0.001 0.000 0.311 55 C C 0.415 175.284 174.990 -0.202 0.000 1.367 55 C CA -0.394 58.404 59.018 -0.366 0.000 1.865 55 C CB -0.198 27.212 27.740 -0.549 0.000 2.277 55 C HN 0.630 nan 8.230 nan 0.000 0.521 56 I N -0.301 120.184 120.570 -0.143 0.000 2.498 56 I HA 0.589 4.759 4.170 0.001 0.000 0.301 56 I C 0.781 176.881 176.117 -0.027 0.000 0.984 56 I CA -1.097 60.170 61.300 -0.055 0.000 1.204 56 I CB 0.193 38.224 38.000 0.052 0.000 1.362 56 I HN -0.080 nan 8.210 nan 0.000 0.471 57 K N 4.209 124.590 120.400 -0.032 0.000 2.560 57 K HA -0.306 4.015 4.320 0.001 0.000 0.209 57 K C -0.106 176.490 176.600 -0.005 0.000 0.672 57 K CA 2.624 58.896 56.287 -0.024 0.000 0.863 57 K CB -0.668 31.816 32.500 -0.027 0.000 0.302 57 K HN 1.049 nan 8.250 nan 0.000 1.039 58 N N -3.134 115.584 118.700 0.029 0.000 7.062 58 N HA 0.374 5.114 4.740 0.001 0.000 0.097 58 N C -1.102 174.430 175.510 0.038 0.000 0.921 58 N CA 0.324 53.389 53.050 0.026 0.000 1.240 58 N CB 0.224 38.708 38.487 -0.004 0.000 1.293 58 N HN 0.921 nan 8.380 nan 0.000 1.160 59 G N 1.744 110.572 108.800 0.047 0.000 2.315 59 G HA2 0.010 3.970 3.960 0.001 0.000 0.296 59 G HA3 0.010 3.970 3.960 0.001 0.000 0.296 59 G C -2.420 172.522 174.900 0.070 0.000 1.289 59 G CA -0.186 44.937 45.100 0.039 0.000 0.996 59 G HN 0.392 nan 8.290 nan 0.000 0.487 60 P HA -0.229 nan 4.420 nan 0.000 0.217 60 P C 1.457 178.885 177.300 0.213 0.000 1.151 60 P CA 2.163 65.270 63.100 0.012 0.000 0.849 60 P CB -0.022 31.584 31.700 -0.157 0.000 0.787 61 Y N 1.587 122.010 120.300 0.205 0.000 2.070 61 Y HA -0.192 4.359 4.550 0.001 0.000 0.279 61 Y C 2.865 178.866 175.900 0.169 0.000 1.134 61 Y CA 2.230 60.497 58.100 0.277 0.000 1.113 61 Y CB -0.855 37.734 38.460 0.215 0.000 0.981 61 Y HN -0.102 nan 8.280 nan 0.000 0.487 62 E N 0.071 120.471 120.200 0.335 0.000 2.086 62 E HA -0.323 4.028 4.350 0.001 0.000 0.200 62 E C 1.694 178.312 176.600 0.031 0.000 1.012 62 E CA 2.030 58.525 56.400 0.159 0.000 0.812 62 E CB -0.301 29.473 29.700 0.124 0.000 0.743 62 E HN 0.564 nan 8.360 nan 0.000 0.453 63 D N 0.126 120.551 120.400 0.042 0.000 2.103 63 D HA -0.180 4.461 4.640 0.001 0.000 0.190 63 D C 1.950 178.223 176.300 -0.045 0.000 0.997 63 D CA 1.435 55.438 54.000 0.005 0.000 0.833 63 D CB -0.645 40.162 40.800 0.011 0.000 0.961 63 D HN 0.118 nan 8.370 nan 0.000 0.447 64 V N 0.430 120.312 119.914 -0.054 0.000 2.332 64 V HA -0.264 3.856 4.120 0.001 0.000 0.248 64 V C 2.194 178.077 176.094 -0.351 0.000 1.055 64 V CA 1.479 63.636 62.300 -0.239 0.000 1.038 64 V CB -0.237 31.458 31.823 -0.213 0.000 0.651 64 V HN 0.194 nan 8.190 nan 0.000 0.450 65 M N -0.190 119.302 119.600 -0.180 0.000 2.099 65 M HA -0.052 4.429 4.480 0.001 0.000 0.262 65 M C 2.260 178.690 176.300 0.218 0.000 1.067 65 M CA 2.146 57.517 55.300 0.118 0.000 1.124 65 M CB -1.444 31.180 32.600 0.041 0.000 1.353 65 M HN 0.463 nan 8.290 nan 0.000 0.410 66 A N -0.622 122.246 122.820 0.079 0.000 2.239 66 A HA 0.037 4.357 4.320 0.001 0.000 0.209 66 A C 2.090 179.732 177.584 0.097 0.000 1.171 66 A CA 0.755 52.850 52.037 0.095 0.000 0.768 66 A CB -0.514 18.500 19.000 0.023 0.000 0.790 66 A HN 0.460 nan 8.150 nan 0.000 0.478 67 L N -2.629 118.615 121.223 0.036 0.000 2.526 67 L HA 0.151 4.491 4.340 0.001 0.000 0.210 67 L C 2.505 179.367 176.870 -0.012 0.000 1.048 67 L CA 0.951 55.780 54.840 -0.018 0.000 0.852 67 L CB -0.336 41.659 42.059 -0.107 0.000 1.128 67 L HN 0.440 nan 8.230 nan 0.000 0.482 68 G N -1.335 107.400 108.800 -0.108 0.000 2.511 68 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 68 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 68 G C 0.999 175.995 174.900 0.159 0.000 1.133 68 G CA -0.164 44.923 45.100 -0.022 0.000 0.792 68 G HN 0.349 nan 8.290 nan 0.000 0.539 69 W N 0.711 122.148 121.300 0.228 0.000 3.292 69 W HA 0.368 5.029 4.660 0.001 0.000 0.263 69 W C 0.464 177.091 176.519 0.179 0.000 1.318 69 W CA -0.368 57.124 57.345 0.245 0.000 1.663 69 W CB 0.416 30.093 29.460 0.361 0.000 1.114 69 W HN 0.056 nan 8.180 nan 0.000 0.706 70 D N -1.723 118.853 120.400 0.294 0.000 2.585 70 D HA 0.171 4.811 4.640 0.001 0.000 0.254 70 D C -0.747 175.622 176.300 0.116 0.000 1.067 70 D CA -0.890 53.240 54.000 0.216 0.000 1.090 70 D CB 1.208 42.115 40.800 0.178 0.000 1.408 70 D HN -0.217 nan 8.370 nan 0.000 0.554 71 C N 2.655 122.011 119.300 0.093 0.000 2.627 71 C HA 0.209 4.669 4.460 0.001 0.000 0.404 71 C C 1.920 176.933 174.990 0.039 0.000 1.340 71 C CA -0.350 58.700 59.018 0.054 0.000 1.758 71 C CB -1.428 26.344 27.740 0.053 0.000 2.501 71 C HN 0.626 nan 8.230 nan 0.000 0.588 72 N N 3.469 122.180 118.700 0.019 0.000 2.058 72 N HA -0.199 4.542 4.740 0.001 0.000 0.200 72 N C 1.592 177.108 175.510 0.011 0.000 1.033 72 N CA 2.343 55.396 53.050 0.004 0.000 0.880 72 N CB -0.060 38.427 38.487 0.000 0.000 1.069 72 N HN 0.806 nan 8.380 nan 0.000 0.461 73 I N 0.887 121.471 120.570 0.024 0.000 2.264 73 I HA -0.202 3.968 4.170 0.001 0.000 0.248 73 I C 2.700 178.839 176.117 0.037 0.000 1.111 73 I CA 0.927 62.245 61.300 0.031 0.000 1.382 73 I CB -1.546 36.474 38.000 0.034 0.000 1.060 73 I HN 0.234 nan 8.210 nan 0.000 0.418 74 S N 0.674 116.399 115.700 0.042 0.000 2.370 74 S HA -0.194 4.276 4.470 0.001 0.000 0.226 74 S C 2.222 176.852 174.600 0.049 0.000 1.033 74 S CA 1.658 59.889 58.200 0.052 0.000 1.011 74 S CB -0.104 63.131 63.200 0.059 0.000 0.852 74 S HN 0.503 nan 8.310 nan 0.000 0.457 75 A N 2.190 125.031 122.820 0.035 0.000 1.841 75 A HA -0.053 4.267 4.320 0.001 0.000 0.214 75 A C 2.179 179.768 177.584 0.009 0.000 1.195 75 A CA 1.361 53.408 52.037 0.018 0.000 0.611 75 A CB -0.748 18.247 19.000 -0.009 0.000 0.835 75 A HN 0.628 nan 8.150 nan 0.000 0.443 76 R N -0.533 119.966 120.500 -0.002 0.000 2.185 76 R HA -0.143 4.198 4.340 0.001 0.000 0.247 76 R C 1.911 178.226 176.300 0.024 0.000 1.159 76 R CA 1.503 57.604 56.100 0.003 0.000 0.988 76 R CB -0.746 29.561 30.300 0.012 0.000 0.871 76 R HN 0.428 nan 8.270 nan 0.000 0.458 77 V N 1.633 121.577 119.914 0.051 0.000 2.407 77 V HA -0.168 3.953 4.120 0.001 0.000 0.245 77 V C 1.770 177.928 176.094 0.108 0.000 1.041 77 V CA 1.536 63.898 62.300 0.104 0.000 1.040 77 V CB -0.380 31.526 31.823 0.138 0.000 0.671 77 V HN 0.339 nan 8.190 nan 0.000 0.455 78 N N 0.109 118.852 118.700 0.071 0.000 2.331 78 N HA -0.075 4.665 4.740 0.001 0.000 0.180 78 N C 1.711 177.247 175.510 0.044 0.000 1.019 78 N CA 1.036 54.122 53.050 0.060 0.000 0.881 78 N CB 0.020 38.533 38.487 0.043 0.000 0.972 78 N HN 0.354 nan 8.380 nan 0.000 0.435 79 V N 1.675 121.606 119.914 0.030 0.000 2.379 79 V HA -0.104 4.017 4.120 0.001 0.000 0.245 79 V C 2.294 178.399 176.094 0.019 0.000 1.044 79 V CA 0.920 63.229 62.300 0.015 0.000 1.036 79 V CB -0.175 31.650 31.823 0.003 0.000 0.664 79 V HN 0.179 nan 8.190 nan 0.000 0.453 80 I N -0.042 120.544 120.570 0.027 0.000 2.252 80 I HA -0.178 3.993 4.170 0.001 0.000 0.245 80 I C 2.444 178.596 176.117 0.058 0.000 1.102 80 I CA 1.516 62.828 61.300 0.020 0.000 1.385 80 I CB -1.037 36.942 38.000 -0.035 0.000 1.064 80 I HN 0.348 nan 8.210 nan 0.000 0.414 81 K N 1.135 121.602 120.400 0.111 0.000 2.032 81 K HA -0.254 4.066 4.320 0.001 0.000 0.209 81 K C 2.199 178.839 176.600 0.066 0.000 1.048 81 K CA 1.814 58.182 56.287 0.136 0.000 0.927 81 K CB -0.041 32.536 32.500 0.129 0.000 0.712 81 K HN 0.149 nan 8.250 nan 0.000 0.441 82 K N -0.009 120.415 120.400 0.038 0.000 2.103 82 K HA -0.052 4.268 4.320 0.001 0.000 0.204 82 K C 1.831 178.427 176.600 -0.007 0.000 1.052 82 K CA 1.028 57.324 56.287 0.014 0.000 0.945 82 K CB -0.079 32.426 32.500 0.009 0.000 0.722 82 K HN 0.148 nan 8.250 nan 0.000 0.443 83 A N 0.764 123.573 122.820 -0.018 0.000 2.131 83 A HA -0.118 4.202 4.320 0.001 0.000 0.220 83 A C 1.832 179.358 177.584 -0.095 0.000 1.158 83 A CA 1.410 53.409 52.037 -0.063 0.000 0.665 83 A CB -0.359 18.591 19.000 -0.083 0.000 0.795 83 A HN 0.385 nan 8.150 nan 0.000 0.460 84 M N -1.565 118.002 119.600 -0.055 0.000 2.414 84 M HA 0.065 4.545 4.480 0.001 0.000 0.251 84 M C 1.420 177.702 176.300 -0.030 0.000 1.116 84 M CA -0.045 55.218 55.300 -0.062 0.000 1.056 84 M CB 0.148 32.736 32.600 -0.019 0.000 1.388 84 M HN 0.099 nan 8.290 nan 0.000 0.487 85 K N 1.562 121.954 120.400 -0.013 0.000 2.037 85 K HA -0.185 4.135 4.320 0.001 0.000 0.232 85 K C 1.116 177.710 176.600 -0.011 0.000 0.957 85 K CA 1.619 57.903 56.287 -0.005 0.000 1.069 85 K CB -1.120 31.378 32.500 -0.004 0.000 0.686 85 K HN 0.414 nan 8.250 nan 0.000 0.547 86 N N -0.230 118.463 118.700 -0.013 0.000 2.097 86 N HA -0.094 4.647 4.740 0.001 0.000 0.184 86 N C 0.361 175.863 175.510 -0.014 0.000 1.082 86 N CA 1.096 54.141 53.050 -0.009 0.000 0.909 86 N CB 0.002 38.484 38.487 -0.008 0.000 1.051 86 N HN 0.131 nan 8.380 nan 0.000 0.449 87 V N -0.227 119.679 119.914 -0.013 0.000 3.036 87 V HA 0.341 4.462 4.120 0.001 0.000 0.308 87 V C -0.318 175.746 176.094 -0.051 0.000 1.070 87 V CA -0.923 61.371 62.300 -0.010 0.000 1.056 87 V CB 1.118 32.950 31.823 0.014 0.000 1.084 87 V HN 0.281 nan 8.190 nan 0.000 0.471 88 N N 1.934 120.580 118.700 -0.091 0.000 2.422 88 N HA 0.155 4.895 4.740 0.001 0.000 0.264 88 N C -0.440 174.920 175.510 -0.250 0.000 1.063 88 N CA -0.086 52.805 53.050 -0.265 0.000 0.959 88 N CB 0.835 38.983 38.487 -0.565 0.000 1.087 88 N HN 0.830 nan 8.380 nan 0.000 0.483 89 D N 2.895 123.172 120.400 -0.205 0.000 2.489 89 D HA 0.013 4.654 4.640 0.001 0.000 0.237 89 D C 0.714 176.896 176.300 -0.198 0.000 1.212 89 D CA -0.236 53.692 54.000 -0.121 0.000 1.058 89 D CB -0.325 40.429 40.800 -0.076 0.000 1.098 89 D HN 0.341 nan 8.370 nan 0.000 0.509 90 F N 1.639 121.459 119.950 -0.216 0.000 2.192 90 F HA -0.171 4.356 4.527 0.001 0.000 0.301 90 F C 2.452 177.959 175.800 -0.489 0.000 1.079 90 F CA 0.979 58.717 58.000 -0.438 0.000 1.303 90 F CB 0.019 38.710 39.000 -0.515 0.000 1.024 90 F HN 0.265 nan 8.300 nan 0.000 0.494 91 R N -0.190 120.274 120.500 -0.060 0.000 2.073 91 R HA -0.153 4.187 4.340 0.001 0.000 0.234 91 R C 2.480 178.822 176.300 0.068 0.000 1.134 91 R CA 1.341 57.456 56.100 0.026 0.000 0.952 91 R CB -0.795 29.535 30.300 0.050 0.000 0.850 91 R HN 0.294 nan 8.270 nan 0.000 0.433 92 A N 1.025 123.858 122.820 0.020 0.000 1.898 92 A HA -0.107 4.214 4.320 0.001 0.000 0.216 92 A C 2.141 179.752 177.584 0.045 0.000 1.181 92 A CA 1.101 53.161 52.037 0.038 0.000 0.620 92 A CB -0.415 18.585 19.000 0.000 0.000 0.819 92 A HN 0.172 nan 8.150 nan 0.000 0.442 93 I N -1.256 119.298 120.570 -0.027 0.000 2.163 93 I HA -0.273 3.898 4.170 0.001 0.000 0.240 93 I C 2.434 178.647 176.117 0.160 0.000 1.081 93 I CA 1.600 62.900 61.300 -0.001 0.000 1.353 93 I CB -0.841 37.049 38.000 -0.183 0.000 1.054 93 I HN 0.463 nan 8.210 nan 0.000 0.407 94 H N 0.739 119.850 119.070 0.067 0.000 2.265 94 H HA -0.242 4.314 4.556 0.001 0.000 0.293 94 H C 1.991 177.391 175.328 0.120 0.000 1.089 94 H CA 1.509 57.618 56.048 0.101 0.000 1.244 94 H CB -0.087 29.750 29.762 0.126 0.000 1.355 94 H HN 0.343 nan 8.280 nan 0.000 0.485 95 D N 0.222 120.803 120.400 0.302 0.000 2.126 95 D HA -0.158 4.483 4.640 0.001 0.000 0.190 95 D C 2.356 178.866 176.300 0.349 0.000 1.001 95 D CA 1.122 55.320 54.000 0.329 0.000 0.841 95 D CB -0.561 40.445 40.800 0.343 0.000 0.949 95 D HN 0.140 nan 8.370 nan 0.000 0.446 96 V N 0.636 120.691 119.914 0.236 0.000 2.343 96 V HA -0.172 3.949 4.120 0.001 0.000 0.247 96 V C 2.425 178.609 176.094 0.150 0.000 1.051 96 V CA 1.801 64.207 62.300 0.176 0.000 1.036 96 V CB -0.298 31.581 31.823 0.094 0.000 0.654 96 V HN 0.238 nan 8.190 nan 0.000 0.451 97 V N -2.983 117.011 119.914 0.132 0.000 3.660 97 V HA 0.234 4.354 4.120 0.001 0.000 0.276 97 V C 1.625 177.713 176.094 -0.011 0.000 1.317 97 V CA 0.903 63.250 62.300 0.078 0.000 1.097 97 V CB 0.127 32.031 31.823 0.134 0.000 0.863 97 V HN 0.399 nan 8.190 nan 0.000 0.438 98 L N 0.016 121.220 121.223 -0.031 0.000 2.357 98 L HA 0.396 4.737 4.340 0.001 0.000 0.211 98 L C 1.233 177.848 176.870 -0.425 0.000 1.075 98 L CA 0.660 55.384 54.840 -0.193 0.000 0.830 98 L CB 0.203 42.183 42.059 -0.132 0.000 0.996 98 L HN 0.211 nan 8.230 nan 0.000 0.467 99 I N 1.112 121.572 120.570 -0.184 0.000 2.410 99 I HA 0.334 4.505 4.170 0.001 0.000 0.288 99 I C -0.037 176.120 176.117 0.068 0.000 1.106 99 I CA -0.184 61.038 61.300 -0.130 0.000 1.389 99 I CB -0.195 37.709 38.000 -0.160 0.000 1.561 99 I HN 0.025 nan 8.210 nan 0.000 0.605 100 A N 1.915 124.619 122.820 -0.195 0.000 2.574 100 A HA 0.704 5.025 4.320 0.001 0.000 0.297 100 A C 0.006 177.616 177.584 0.043 0.000 1.062 100 A CA -0.570 51.501 52.037 0.057 0.000 0.686 100 A CB 1.394 20.423 19.000 0.048 0.000 1.285 100 A HN 0.370 nan 8.150 nan 0.000 0.403 101 T N -0.463 114.187 114.554 0.159 0.000 2.899 101 T HA 0.532 4.883 4.350 0.001 0.000 0.284 101 T C -1.960 172.780 174.700 0.066 0.000 1.004 101 T CA -1.452 60.733 62.100 0.141 0.000 1.043 101 T CB 0.961 69.912 68.868 0.138 0.000 1.013 101 T HN 0.209 nan 8.240 nan 0.000 0.518 102 P HA -0.103 nan 4.420 nan 0.000 0.216 102 P C 0.996 178.311 177.300 0.025 0.000 1.150 102 P CA 1.166 64.282 63.100 0.028 0.000 0.843 102 P CB 0.016 31.734 31.700 0.030 0.000 0.787 103 D N -0.856 119.565 120.400 0.035 0.000 2.123 103 D HA -0.144 4.497 4.640 0.001 0.000 0.200 103 D C 1.813 178.132 176.300 0.032 0.000 0.976 103 D CA 1.001 55.019 54.000 0.030 0.000 0.831 103 D CB -0.208 40.611 40.800 0.033 0.000 0.974 103 D HN 0.190 nan 8.370 nan 0.000 0.469 104 E N 0.225 120.454 120.200 0.047 0.000 2.051 104 E HA -0.209 4.141 4.350 0.001 0.000 0.192 104 E C 2.355 178.974 176.600 0.032 0.000 0.991 104 E CA 1.007 57.439 56.400 0.054 0.000 0.799 104 E CB -0.274 29.481 29.700 0.091 0.000 0.748 104 E HN 0.456 nan 8.360 nan 0.000 0.449 105 R N 0.901 121.412 120.500 0.018 0.000 2.120 105 R HA -0.091 4.249 4.340 0.001 0.000 0.234 105 R C 2.288 178.578 176.300 -0.018 0.000 1.123 105 R CA 0.879 56.974 56.100 -0.009 0.000 0.975 105 R CB -0.474 29.813 30.300 -0.022 0.000 0.866 105 R HN 0.119 nan 8.270 nan 0.000 0.446 106 L N 1.760 122.980 121.223 -0.004 0.000 2.027 106 L HA -0.076 4.264 4.340 0.001 0.000 0.206 106 L C 2.138 179.009 176.870 0.002 0.000 1.074 106 L CA 1.877 56.714 54.840 -0.005 0.000 0.745 106 L CB -0.683 41.377 42.059 0.003 0.000 0.898 106 L HN 0.253 nan 8.230 nan 0.000 0.433 107 K N -0.745 119.662 120.400 0.012 0.000 2.147 107 K HA -0.217 4.103 4.320 0.001 0.000 0.205 107 K C 1.901 178.514 176.600 0.021 0.000 1.049 107 K CA 0.950 57.248 56.287 0.018 0.000 0.936 107 K CB -0.151 32.364 32.500 0.024 0.000 0.722 107 K HN 0.131 nan 8.250 nan 0.000 0.446 108 L N 1.163 122.394 121.223 0.013 0.000 1.988 108 L HA -0.093 4.247 4.340 0.001 0.000 0.207 108 L C 2.273 179.153 176.870 0.015 0.000 1.071 108 L CA 1.855 56.701 54.840 0.010 0.000 0.744 108 L CB -0.858 41.188 42.059 -0.022 0.000 0.893 108 L HN 0.113 nan 8.230 nan 0.000 0.433 109 A N -1.061 121.744 122.820 -0.024 0.000 1.958 109 A HA -0.340 3.980 4.320 0.001 0.000 0.221 109 A C 2.261 179.873 177.584 0.047 0.000 1.178 109 A CA 2.210 54.235 52.037 -0.019 0.000 0.642 109 A CB -0.760 18.210 19.000 -0.049 0.000 0.816 109 A HN 0.622 nan 8.150 nan 0.000 0.453 110 Q N -0.561 119.258 119.800 0.032 0.000 2.020 110 Q HA 0.086 4.427 4.340 0.001 0.000 0.198 110 Q C 2.199 178.227 176.000 0.047 0.000 0.974 110 Q CA 2.174 57.996 55.803 0.032 0.000 0.829 110 Q CB -0.793 27.956 28.738 0.019 0.000 0.894 110 Q HN 0.539 nan 8.270 nan 0.000 0.433 111 A N -0.652 122.202 122.820 0.058 0.000 1.978 111 A HA -0.197 4.123 4.320 0.001 0.000 0.220 111 A C 2.010 179.651 177.584 0.096 0.000 1.170 111 A CA 1.583 53.658 52.037 0.064 0.000 0.636 111 A CB -0.923 18.115 19.000 0.064 0.000 0.810 111 A HN 0.569 nan 8.150 nan 0.000 0.448 112 Y N 0.445 120.728 120.300 -0.027 0.000 2.153 112 Y HA -0.142 4.409 4.550 0.001 0.000 0.289 112 Y C 2.322 178.203 175.900 -0.033 0.000 1.127 112 Y CA 2.129 60.209 58.100 -0.033 0.000 1.131 112 Y CB -0.425 38.000 38.460 -0.059 0.000 0.995 112 Y HN 0.309 nan 8.280 nan 0.000 0.505 113 K N 0.645 121.056 120.400 0.020 0.000 2.218 113 K HA -0.244 4.076 4.320 0.001 0.000 0.205 113 K C 1.351 177.896 176.600 -0.092 0.000 1.046 113 K CA 2.052 58.300 56.287 -0.065 0.000 0.933 113 K CB -0.220 32.279 32.500 -0.001 0.000 0.728 113 K HN 0.715 nan 8.250 nan 0.000 0.454 114 E N -1.239 118.925 120.200 -0.061 0.000 2.498 114 E HA -0.008 4.342 4.350 0.001 0.000 0.203 114 E C 1.383 177.946 176.600 -0.062 0.000 1.013 114 E CA -0.049 56.320 56.400 -0.051 0.000 0.927 114 E CB 0.519 30.207 29.700 -0.020 0.000 1.012 114 E HN 0.022 nan 8.360 nan 0.000 0.482 115 K N 1.135 121.475 120.400 -0.100 0.000 2.387 115 K HA 0.047 4.368 4.320 0.001 0.000 0.197 115 K C 1.826 178.335 176.600 -0.152 0.000 1.127 115 K CA 1.544 57.778 56.287 -0.089 0.000 0.950 115 K CB 0.279 32.754 32.500 -0.041 0.000 1.017 115 K HN 0.136 nan 8.250 nan 0.000 0.519 116 T N -4.383 109.997 114.554 -0.291 0.000 2.969 116 T HA 0.357 4.707 4.350 0.001 0.000 0.250 116 T C 1.487 176.038 174.700 -0.249 0.000 1.021 116 T CA 0.575 62.477 62.100 -0.329 0.000 1.003 116 T CB 0.617 69.098 68.868 -0.645 0.000 1.040 116 T HN 0.265 nan 8.240 nan 0.000 0.492 117 G N 2.685 111.347 108.800 -0.230 0.000 2.399 117 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 117 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 117 G C 0.094 174.913 174.900 -0.135 0.000 1.096 117 G CA -0.074 44.940 45.100 -0.143 0.000 0.650 117 G HN 0.831 nan 8.290 nan 0.000 0.512 118 N N 1.889 120.482 118.700 -0.179 0.000 2.445 118 N HA 0.448 5.189 4.740 0.001 0.000 0.264 118 N C -0.732 174.740 175.510 -0.063 0.000 1.227 118 N CA 0.077 53.064 53.050 -0.104 0.000 0.963 118 N CB 1.043 39.488 38.487 -0.070 0.000 1.188 118 N HN 0.394 nan 8.380 nan 0.000 0.491 119 D N -0.214 120.195 120.400 0.015 0.000 2.304 119 D HA 0.125 4.766 4.640 0.001 0.000 0.250 119 D C 1.237 177.616 176.300 0.131 0.000 1.107 119 D CA -0.464 53.570 54.000 0.057 0.000 0.885 119 D CB 0.924 41.728 40.800 0.006 0.000 1.192 119 D HN 0.431 nan 8.370 nan 0.000 0.436 120 L N 3.370 124.685 121.223 0.154 0.000 1.990 120 L HA -0.164 4.177 4.340 0.001 0.000 0.213 120 L C 2.303 178.904 176.870 -0.448 0.000 1.072 120 L CA 1.026 55.751 54.840 -0.191 0.000 0.755 120 L CB -0.257 41.520 42.059 -0.470 0.000 0.889 120 L HN 0.641 nan 8.230 nan 0.000 0.432 121 L N -0.633 120.376 121.223 -0.356 0.000 2.187 121 L HA -0.280 4.060 4.340 0.001 0.000 0.213 121 L C 2.541 179.301 176.870 -0.183 0.000 1.100 121 L CA 1.121 55.756 54.840 -0.341 0.000 0.765 121 L CB -0.074 41.868 42.059 -0.194 0.000 0.904 121 L HN 0.397 nan 8.230 nan 0.000 0.437 122 Q N 0.321 120.068 119.800 -0.087 0.000 2.049 122 Q HA -0.213 4.127 4.340 0.001 0.000 0.198 122 Q C 1.584 177.605 176.000 0.035 0.000 0.971 122 Q CA 2.134 57.929 55.803 -0.014 0.000 0.833 122 Q CB -0.136 28.607 28.738 0.008 0.000 0.896 122 Q HN 0.440 nan 8.270 nan 0.000 0.434 123 D N -0.465 119.977 120.400 0.071 0.000 2.190 123 D HA -0.162 4.479 4.640 0.001 0.000 0.200 123 D C 1.448 177.890 176.300 0.236 0.000 0.992 123 D CA 1.153 55.247 54.000 0.156 0.000 0.854 123 D CB -0.250 40.700 40.800 0.250 0.000 0.936 123 D HN 0.316 nan 8.370 nan 0.000 0.462 124 F N 0.124 120.005 119.950 -0.114 0.000 2.146 124 F HA -0.188 4.339 4.527 0.001 0.000 0.298 124 F C 2.341 178.070 175.800 -0.120 0.000 1.096 124 F CA 0.208 58.095 58.000 -0.188 0.000 1.275 124 F CB -0.100 38.634 39.000 -0.443 0.000 1.008 124 F HN -0.108 nan 8.300 nan 0.000 0.480 125 V N -0.017 119.938 119.914 0.068 0.000 2.287 125 V HA -0.313 3.807 4.120 0.001 0.000 0.248 125 V C 1.640 177.807 176.094 0.121 0.000 1.053 125 V CA 1.973 64.343 62.300 0.117 0.000 1.027 125 V CB -0.619 31.245 31.823 0.068 0.000 0.646 125 V HN 0.239 nan 8.190 nan 0.000 0.447 126 D N -0.075 120.381 120.400 0.095 0.000 2.096 126 D HA -0.138 4.503 4.640 0.001 0.000 0.200 126 D C 2.373 178.718 176.300 0.074 0.000 0.980 126 D CA 1.264 55.310 54.000 0.077 0.000 0.860 126 D CB -0.510 40.332 40.800 0.069 0.000 1.005 126 D HN 0.345 nan 8.370 nan 0.000 0.449 127 Q N -0.056 119.790 119.800 0.075 0.000 2.170 127 Q HA -0.028 4.313 4.340 0.001 0.000 0.203 127 Q C 0.774 176.789 176.000 0.025 0.000 0.976 127 Q CA 0.702 56.531 55.803 0.043 0.000 0.858 127 Q CB 0.104 28.862 28.738 0.033 0.000 0.907 127 Q HN 0.422 nan 8.270 nan 0.000 0.433 128 I N 2.611 123.217 120.570 0.059 0.000 2.442 128 I HA 0.219 4.389 4.170 0.001 0.000 0.279 128 I C -2.307 173.875 176.117 0.109 0.000 1.081 128 I CA -2.069 59.275 61.300 0.073 0.000 1.197 128 I CB 1.159 39.169 38.000 0.016 0.000 1.394 128 I HN -0.234 nan 8.210 nan 0.000 0.488 129 P HA 0.040 nan 4.420 nan 0.000 0.266 129 P C -0.247 176.988 177.300 -0.109 0.000 1.195 129 P CA 0.026 63.127 63.100 0.003 0.000 0.768 129 P CB 0.581 32.295 31.700 0.022 0.000 0.838 130 L N 3.248 124.340 121.223 -0.218 0.000 2.399 130 L HA 0.104 4.444 4.340 0.001 0.000 0.257 130 L C 1.357 178.129 176.870 -0.163 0.000 1.236 130 L CA 0.133 54.692 54.840 -0.469 0.000 1.144 130 L CB -0.666 40.949 42.059 -0.740 0.000 1.379 130 L HN 0.547 nan 8.230 nan 0.000 0.414 131 T N -3.494 111.031 114.554 -0.049 0.000 3.044 131 T HA 0.086 4.437 4.350 0.001 0.000 0.237 131 T C 0.982 175.803 174.700 0.201 0.000 1.001 131 T CA 0.255 62.409 62.100 0.091 0.000 1.160 131 T CB 0.207 69.097 68.868 0.037 0.000 0.889 131 T HN 0.454 nan 8.240 nan 0.000 0.442 132 S N 0.627 116.374 115.700 0.077 0.000 2.767 132 S HA 0.800 5.270 4.470 0.001 0.000 0.300 132 S C 1.638 176.257 174.600 0.032 0.000 1.123 132 S CA -0.408 57.785 58.200 -0.012 0.000 0.992 132 S CB 1.211 64.299 63.200 -0.188 0.000 1.138 132 S HN 0.424 nan 8.310 nan 0.000 0.550 133 A N 0.664 123.327 122.820 -0.260 0.000 1.933 133 A HA 0.150 4.471 4.320 0.001 0.000 0.218 133 A C 2.319 179.872 177.584 -0.053 0.000 1.175 133 A CA 1.832 53.790 52.037 -0.132 0.000 0.628 133 A CB -1.713 17.088 19.000 -0.332 0.000 0.814 133 A HN 1.314 nan 8.150 nan 0.000 0.444 134 A N 0.232 122.959 122.820 -0.155 0.000 1.908 134 A HA -0.124 4.196 4.320 0.001 0.000 0.218 134 A C 2.434 180.045 177.584 0.044 0.000 1.181 134 A CA 2.383 54.338 52.037 -0.137 0.000 0.627 134 A CB -0.829 17.759 19.000 -0.688 0.000 0.818 134 A HN 0.759 nan 8.150 nan 0.000 0.445 135 S N -1.857 113.808 115.700 -0.057 0.000 2.425 135 S HA -0.040 4.430 4.470 0.001 0.000 0.225 135 S C 1.759 176.287 174.600 -0.120 0.000 1.024 135 S CA 0.905 59.145 58.200 0.067 0.000 0.951 135 S CB -0.676 62.464 63.200 -0.100 0.000 0.796 135 S HN 0.579 nan 8.310 nan 0.000 0.498 136 Y N 1.762 122.028 120.300 -0.056 0.000 2.373 136 Y HA 0.165 4.716 4.550 0.001 0.000 0.293 136 Y C 2.120 178.046 175.900 0.043 0.000 1.129 136 Y CA 0.517 58.593 58.100 -0.040 0.000 1.226 136 Y CB -0.384 38.070 38.460 -0.011 0.000 1.000 136 Y HN 0.178 nan 8.280 nan 0.000 0.549 137 L N -1.647 119.678 121.223 0.170 0.000 2.017 137 L HA -0.294 4.047 4.340 0.001 0.000 0.208 137 L C 2.374 179.329 176.870 0.142 0.000 1.073 137 L CA 1.097 55.981 54.840 0.074 0.000 0.745 137 L CB -0.592 41.397 42.059 -0.117 0.000 0.894 137 L HN 0.318 nan 8.230 nan 0.000 0.432 138 C N -1.199 118.242 119.300 0.236 0.000 2.413 138 C HA -0.185 4.275 4.460 0.001 0.000 0.276 138 C C 2.586 177.814 174.990 0.398 0.000 1.248 138 C CA 0.580 59.730 59.018 0.221 0.000 1.742 138 C CB -1.211 26.487 27.740 -0.071 0.000 2.017 138 C HN 0.503 nan 8.230 nan 0.000 0.481 139 H N 0.082 119.248 119.070 0.159 0.000 2.265 139 H HA -0.027 4.529 4.556 0.001 0.000 0.305 139 H C 2.318 177.743 175.328 0.162 0.000 1.054 139 H CA 1.075 57.252 56.048 0.215 0.000 1.296 139 H CB -0.449 29.369 29.762 0.094 0.000 1.395 139 H HN 0.300 nan 8.280 nan 0.000 0.502 140 L N 0.761 122.154 121.223 0.283 0.000 2.151 140 L HA -0.244 4.096 4.340 0.001 0.000 0.215 140 L C 2.782 179.719 176.870 0.111 0.000 1.084 140 L CA 0.962 55.907 54.840 0.176 0.000 0.764 140 L CB -0.743 41.410 42.059 0.157 0.000 0.891 140 L HN 0.346 nan 8.230 nan 0.000 0.435 141 A N -0.315 122.572 122.820 0.112 0.000 2.070 141 A HA -0.126 4.194 4.320 0.001 0.000 0.220 141 A C 1.757 179.366 177.584 0.041 0.000 1.159 141 A CA 1.166 53.235 52.037 0.052 0.000 0.656 141 A CB -0.251 18.782 19.000 0.054 0.000 0.800 141 A HN 0.389 nan 8.150 nan 0.000 0.453 142 I N -2.018 118.591 120.570 0.064 0.000 4.025 142 I HA 0.215 4.385 4.170 0.001 0.000 0.336 142 I C 1.614 177.730 176.117 -0.002 0.000 1.390 142 I CA 0.392 61.691 61.300 -0.002 0.000 1.099 142 I CB -0.699 37.251 38.000 -0.082 0.000 1.049 142 I HN 0.308 nan 8.210 nan 0.000 0.394 143 R N 0.372 120.894 120.500 0.035 0.000 2.350 143 R HA 0.207 4.548 4.340 0.001 0.000 0.199 143 R C 0.243 176.565 176.300 0.036 0.000 0.876 143 R CA 0.025 56.146 56.100 0.036 0.000 1.062 143 R CB 0.810 31.150 30.300 0.067 0.000 1.263 143 R HN 0.221 nan 8.270 nan 0.000 0.641 144 E N 1.998 122.224 120.200 0.043 0.000 2.250 144 E HA 0.237 4.588 4.350 0.001 0.000 0.265 144 E C -0.938 175.676 176.600 0.022 0.000 1.033 144 E CA -0.648 55.773 56.400 0.036 0.000 0.888 144 E CB 1.264 30.990 29.700 0.043 0.000 1.151 144 E HN 0.118 nan 8.360 nan 0.000 0.412 145 N N -0.146 118.566 118.700 0.021 0.000 2.225 145 N HA 0.329 5.069 4.740 0.001 0.000 0.298 145 N C -1.122 174.400 175.510 0.020 0.000 1.076 145 N CA -0.923 52.138 53.050 0.017 0.000 0.792 145 N CB 1.153 39.651 38.487 0.018 0.000 1.498 145 N HN 0.146 nan 8.380 nan 0.000 0.474 146 R N 0.308 120.820 120.500 0.020 0.000 2.480 146 R HA 0.314 4.655 4.340 0.001 0.000 0.303 146 R C -0.189 176.128 176.300 0.028 0.000 0.985 146 R CA 0.095 56.209 56.100 0.024 0.000 1.051 146 R CB -0.341 29.975 30.300 0.026 0.000 0.935 146 R HN 0.802 nan 8.270 nan 0.000 0.410 147 T N 0.096 114.669 114.554 0.031 0.000 2.956 147 T HA 0.399 4.750 4.350 0.001 0.000 0.312 147 T C -2.758 171.963 174.700 0.035 0.000 1.151 147 T CA -2.119 59.999 62.100 0.031 0.000 1.024 147 T CB 2.151 71.035 68.868 0.027 0.000 1.140 147 T HN 0.313 nan 8.240 nan 0.000 0.473 148 P HA 0.270 nan 4.420 nan 0.000 0.268 148 P C -0.086 177.233 177.300 0.032 0.000 1.204 148 P CA -0.331 62.790 63.100 0.035 0.000 0.768 148 P CB 1.208 32.925 31.700 0.028 0.000 0.842 149 R N 1.595 122.116 120.500 0.036 0.000 2.279 149 R HA 0.186 4.526 4.340 0.001 0.000 0.195 149 R C 1.128 177.444 176.300 0.027 0.000 0.905 149 R CA 0.469 56.589 56.100 0.033 0.000 1.044 149 R CB -0.114 30.210 30.300 0.040 0.000 1.056 149 R HN 0.789 nan 8.270 nan 0.000 0.535 150 G N 2.177 110.992 108.800 0.025 0.000 2.350 150 G HA2 -0.270 3.690 3.960 0.001 0.000 0.298 150 G HA3 -0.270 3.690 3.960 0.001 0.000 0.298 150 G C 0.021 174.932 174.900 0.018 0.000 1.037 150 G CA 0.776 45.887 45.100 0.019 0.000 1.074 150 G HN 0.410 nan 8.290 nan 0.000 0.511 151 S N -2.444 113.268 115.700 0.021 0.000 2.646 151 S HA 0.400 4.870 4.470 0.001 0.000 0.217 151 S C 1.200 175.814 174.600 0.022 0.000 0.836 151 S CA 0.498 58.710 58.200 0.020 0.000 1.094 151 S CB 0.734 63.949 63.200 0.024 0.000 1.557 151 S HN 0.652 nan 8.310 nan 0.000 0.449 152 V N 2.022 121.946 119.914 0.016 0.000 2.220 152 V HA -0.285 3.836 4.120 0.001 0.000 0.250 152 V C 3.101 179.205 176.094 0.017 0.000 1.056 152 V CA 2.859 65.166 62.300 0.012 0.000 1.016 152 V CB -1.336 30.487 31.823 -0.000 0.000 0.639 152 V HN 0.838 nan 8.190 nan 0.000 0.446 153 A N -1.076 121.752 122.820 0.013 0.000 1.978 153 A HA -0.260 4.061 4.320 0.001 0.000 0.220 153 A C 2.541 180.138 177.584 0.022 0.000 1.170 153 A CA 2.400 54.446 52.037 0.015 0.000 0.636 153 A CB -0.779 18.225 19.000 0.006 0.000 0.810 153 A HN 0.541 nan 8.150 nan 0.000 0.448 154 S N -0.264 115.450 115.700 0.023 0.000 2.368 154 S HA -0.169 4.301 4.470 0.001 0.000 0.224 154 S C 1.587 176.214 174.600 0.045 0.000 1.029 154 S CA 1.636 59.854 58.200 0.030 0.000 0.988 154 S CB -0.455 62.761 63.200 0.026 0.000 0.838 154 S HN 0.600 nan 8.310 nan 0.000 0.462 155 D N 1.316 121.745 120.400 0.048 0.000 2.224 155 D HA 0.106 4.746 4.640 0.001 0.000 0.205 155 D C 2.105 178.458 176.300 0.088 0.000 0.965 155 D CA 1.035 55.074 54.000 0.065 0.000 0.852 155 D CB -0.520 40.316 40.800 0.060 0.000 0.947 155 D HN 0.509 nan 8.370 nan 0.000 0.494 156 A N 1.130 123.998 122.820 0.082 0.000 2.070 156 A HA -0.154 4.166 4.320 0.001 0.000 0.220 156 A C 1.991 179.655 177.584 0.133 0.000 1.159 156 A CA 1.091 53.208 52.037 0.133 0.000 0.656 156 A CB -0.119 18.939 19.000 0.096 0.000 0.800 156 A HN 0.016 nan 8.150 nan 0.000 0.453 157 E N -0.229 120.021 120.200 0.083 0.000 2.170 157 E HA -0.041 4.309 4.350 0.001 0.000 0.191 157 E C 2.097 178.776 176.600 0.131 0.000 0.981 157 E CA 1.014 57.454 56.400 0.066 0.000 0.830 157 E CB -0.357 29.365 29.700 0.037 0.000 0.775 157 E HN 0.417 nan 8.360 nan 0.000 0.470 158 V N 1.613 121.605 119.914 0.130 0.000 2.490 158 V HA -0.222 3.899 4.120 0.001 0.000 0.250 158 V C 2.362 178.544 176.094 0.147 0.000 1.061 158 V CA 1.315 63.693 62.300 0.129 0.000 1.064 158 V CB -0.519 31.357 31.823 0.088 0.000 0.670 158 V HN 0.181 nan 8.190 nan 0.000 0.461 159 L N -0.630 120.720 121.223 0.211 0.000 2.145 159 L HA 0.064 4.404 4.340 0.001 0.000 0.201 159 L C 1.745 178.850 176.870 0.393 0.000 1.075 159 L CA 0.792 55.811 54.840 0.300 0.000 0.773 159 L CB -0.246 42.021 42.059 0.346 0.000 0.936 159 L HN 0.144 nan 8.230 nan 0.000 0.451 160 K N -0.058 120.507 120.400 0.275 0.000 2.278 160 K HA -0.005 4.316 4.320 0.001 0.000 0.237 160 K C 0.104 176.773 176.600 0.115 0.000 1.229 160 K CA 0.337 56.624 56.287 0.000 0.000 1.155 160 K CB -0.149 32.130 32.500 -0.369 0.000 1.590 160 K HN 0.428 nan 8.250 nan 0.000 0.290 161 H N 0.419 119.511 119.070 0.036 0.000 1.795 161 H HA -0.035 4.521 4.556 0.001 0.000 0.115 161 H C 0.513 175.862 175.328 0.035 0.000 1.175 161 H CA -0.341 55.717 56.048 0.016 0.000 0.421 161 H CB 0.019 29.788 29.762 0.011 0.000 0.315 161 H HN 0.376 nan 8.280 nan 0.000 0.207 162 N N 1.047 119.766 118.700 0.032 0.000 2.446 162 N HA 0.068 4.808 4.740 0.001 0.000 0.179 162 N C 1.253 176.807 175.510 0.074 0.000 1.054 162 N CA 0.843 53.861 53.050 -0.054 0.000 0.905 162 N CB 0.613 39.069 38.487 -0.052 0.000 0.973 162 N HN 0.444 nan 8.380 nan 0.000 0.448 163 L N -0.747 120.567 121.223 0.151 0.000 2.701 163 L HA 0.303 4.644 4.340 0.001 0.000 0.238 163 L C 1.469 178.429 176.870 0.151 0.000 1.106 163 L CA 0.182 55.135 54.840 0.189 0.000 0.898 163 L CB 0.564 42.779 42.059 0.260 0.000 1.188 163 L HN -0.007 nan 8.230 nan 0.000 0.508 164 I N -1.167 119.479 120.570 0.127 0.000 3.650 164 I HA 0.022 4.193 4.170 0.001 0.000 0.261 164 I C 1.390 177.547 176.117 0.066 0.000 1.154 164 I CA 0.245 61.594 61.300 0.082 0.000 1.418 164 I CB 0.425 38.450 38.000 0.042 0.000 1.539 164 I HN 0.046 nan 8.210 nan 0.000 0.449 165 D N 2.146 122.608 120.400 0.103 0.000 2.154 165 D HA 0.067 4.707 4.640 0.001 0.000 0.211 165 D C 1.188 177.563 176.300 0.125 0.000 0.977 165 D CA 0.585 54.650 54.000 0.108 0.000 0.869 165 D CB -0.457 40.405 40.800 0.104 0.000 1.022 165 D HN 0.176 nan 8.370 nan 0.000 0.461 166 A N 1.790 124.730 122.820 0.200 0.000 2.615 166 A HA -0.107 4.214 4.320 0.001 0.000 0.230 166 A C 0.979 178.566 177.584 0.004 0.000 1.062 166 A CA 0.412 52.488 52.037 0.065 0.000 0.758 166 A CB 0.236 19.168 19.000 -0.113 0.000 0.995 166 A HN 0.066 nan 8.150 nan 0.000 0.511 167 D N 0.150 120.539 120.400 -0.018 0.000 2.087 167 D HA -0.025 4.616 4.640 0.001 0.000 0.201 167 D C 0.546 176.805 176.300 -0.068 0.000 0.980 167 D CA 1.478 55.458 54.000 -0.035 0.000 0.849 167 D CB -0.035 40.746 40.800 -0.032 0.000 1.001 167 D HN 0.709 nan 8.370 nan 0.000 0.452 168 E N 1.323 121.466 120.200 -0.094 0.000 2.109 168 E HA 0.291 4.641 4.350 0.001 0.000 0.278 168 E C -2.651 173.833 176.600 -0.193 0.000 0.954 168 E CA -2.416 53.899 56.400 -0.142 0.000 0.779 168 E CB 1.561 31.176 29.700 -0.142 0.000 1.093 168 E HN -0.189 nan 8.360 nan 0.000 0.401 169 P HA 0.044 nan 4.420 nan 0.000 0.265 169 P C -0.870 176.252 177.300 -0.297 0.000 1.222 169 P CA -0.158 62.861 63.100 -0.135 0.000 0.767 169 P CB 0.416 32.154 31.700 0.065 0.000 0.801 170 D N 3.374 123.629 120.400 -0.242 0.000 2.383 170 D HA -0.107 4.533 4.640 0.001 0.000 0.275 170 D C 1.073 177.270 176.300 -0.171 0.000 1.344 170 D CA 0.443 54.284 54.000 -0.265 0.000 0.984 170 D CB 0.211 40.900 40.800 -0.186 0.000 1.104 170 D HN 0.374 nan 8.370 nan 0.000 0.524 171 H N 3.209 122.212 119.070 -0.111 0.000 2.270 171 H HA -0.133 4.423 4.556 0.001 0.000 0.299 171 H C 1.607 176.756 175.328 -0.298 0.000 1.077 171 H CA 1.357 57.331 56.048 -0.122 0.000 1.294 171 H CB -0.186 29.535 29.762 -0.068 0.000 1.371 171 H HN 0.620 nan 8.280 nan 0.000 0.491 172 E N 0.842 120.726 120.200 -0.526 0.000 2.130 172 E HA -0.177 4.174 4.350 0.001 0.000 0.196 172 E C 2.313 178.778 176.600 -0.225 0.000 0.998 172 E CA 1.019 57.026 56.400 -0.655 0.000 0.806 172 E CB 0.011 29.203 29.700 -0.847 0.000 0.738 172 E HN 0.399 nan 8.360 nan 0.000 0.459 173 A N 0.364 123.083 122.820 -0.169 0.000 1.877 173 A HA -0.159 4.161 4.320 0.001 0.000 0.216 173 A C 2.389 179.952 177.584 -0.034 0.000 1.186 173 A CA 1.702 53.690 52.037 -0.081 0.000 0.620 173 A CB -0.651 18.299 19.000 -0.082 0.000 0.822 173 A HN 0.227 nan 8.150 nan 0.000 0.443 174 V N -0.561 119.342 119.914 -0.019 0.000 2.453 174 V HA -0.171 3.949 4.120 0.001 0.000 0.247 174 V C 2.522 178.615 176.094 -0.003 0.000 1.048 174 V CA 1.665 63.973 62.300 0.012 0.000 1.049 174 V CB -0.708 31.144 31.823 0.048 0.000 0.672 174 V HN 0.345 nan 8.190 nan 0.000 0.457 175 V N 0.382 120.286 119.914 -0.017 0.000 2.343 175 V HA -0.275 3.845 4.120 0.001 0.000 0.247 175 V C 2.603 178.699 176.094 0.003 0.000 1.051 175 V CA 2.504 64.795 62.300 -0.015 0.000 1.036 175 V CB -0.759 31.082 31.823 0.030 0.000 0.654 175 V HN 0.529 nan 8.190 nan 0.000 0.451 176 R N -0.126 120.383 120.500 0.015 0.000 2.096 176 R HA -0.142 4.199 4.340 0.001 0.000 0.235 176 R C 2.331 178.648 176.300 0.028 0.000 1.127 176 R CA 1.641 57.758 56.100 0.028 0.000 0.968 176 R CB -0.366 29.951 30.300 0.029 0.000 0.861 176 R HN 0.503 nan 8.270 nan 0.000 0.440 177 L N 0.534 121.778 121.223 0.035 0.000 2.079 177 L HA -0.164 4.176 4.340 0.001 0.000 0.210 177 L C 2.038 178.962 176.870 0.090 0.000 1.081 177 L CA 1.413 56.293 54.840 0.067 0.000 0.752 177 L CB -0.067 42.039 42.059 0.078 0.000 0.896 177 L HN 0.307 nan 8.230 nan 0.000 0.433 178 I N -1.254 119.343 120.570 0.044 0.000 2.296 178 I HA -0.231 3.940 4.170 0.001 0.000 0.242 178 I C 2.300 178.342 176.117 -0.125 0.000 1.087 178 I CA 0.396 61.669 61.300 -0.044 0.000 1.393 178 I CB -0.220 37.732 38.000 -0.079 0.000 1.093 178 I HN 0.118 nan 8.210 nan 0.000 0.421 179 I N 0.531 121.056 120.570 -0.075 0.000 2.069 179 I HA -0.286 3.885 4.170 0.001 0.000 0.237 179 I C 1.922 178.014 176.117 -0.041 0.000 1.053 179 I CA 1.800 63.060 61.300 -0.068 0.000 1.311 179 I CB -1.275 36.708 38.000 -0.027 0.000 1.030 179 I HN 0.185 nan 8.210 nan 0.000 0.398 180 T N 2.313 116.864 114.554 -0.005 0.000 4.058 180 T HA 0.168 4.518 4.350 0.001 0.000 0.252 180 T C 0.077 174.793 174.700 0.027 0.000 1.264 180 T CA -0.021 62.087 62.100 0.014 0.000 1.094 180 T CB -0.705 68.180 68.868 0.027 0.000 1.316 180 T HN 0.215 nan 8.240 nan 0.000 0.872 181 S N 1.957 117.667 115.700 0.016 0.000 2.538 181 S HA 0.575 5.045 4.470 0.001 0.000 0.288 181 S C 0.006 174.635 174.600 0.048 0.000 1.108 181 S CA -0.709 57.527 58.200 0.059 0.000 0.971 181 S CB 1.427 64.697 63.200 0.115 0.000 1.041 181 S HN 0.695 nan 8.310 nan 0.000 0.483 182 T N 2.647 117.246 114.554 0.075 0.000 2.814 182 T HA 0.504 4.854 4.350 0.001 0.000 0.297 182 T C 1.635 176.388 174.700 0.088 0.000 0.956 182 T CA -0.158 61.980 62.100 0.064 0.000 1.123 182 T CB 1.104 70.004 68.868 0.054 0.000 0.902 182 T HN 0.866 nan 8.240 nan 0.000 0.528 183 A N 3.149 126.004 122.820 0.059 0.000 1.985 183 A HA -0.220 4.101 4.320 0.001 0.000 0.223 183 A C 2.050 179.685 177.584 0.086 0.000 1.189 183 A CA 2.078 54.152 52.037 0.062 0.000 0.658 183 A CB -0.700 18.312 19.000 0.020 0.000 0.820 183 A HN 0.947 nan 8.150 nan 0.000 0.464 184 D N -1.540 118.896 120.400 0.061 0.000 2.213 184 D HA -0.068 4.572 4.640 0.001 0.000 0.205 184 D C 1.870 178.199 176.300 0.048 0.000 0.961 184 D CA 1.171 55.197 54.000 0.045 0.000 0.853 184 D CB -0.165 40.651 40.800 0.026 0.000 0.967 184 D HN 0.733 nan 8.370 nan 0.000 0.496 185 E N -0.266 119.974 120.200 0.066 0.000 2.152 185 E HA -0.156 4.194 4.350 0.001 0.000 0.192 185 E C 1.770 178.406 176.600 0.061 0.000 0.983 185 E CA 0.314 56.748 56.400 0.056 0.000 0.818 185 E CB 0.058 29.798 29.700 0.066 0.000 0.758 185 E HN 0.191 nan 8.360 nan 0.000 0.467 186 Y N 1.357 121.654 120.300 -0.006 0.000 2.293 186 Y HA -0.158 4.393 4.550 0.001 0.000 0.291 186 Y C 2.142 178.030 175.900 -0.020 0.000 1.137 186 Y CA 1.358 59.447 58.100 -0.018 0.000 1.202 186 Y CB 0.158 38.592 38.460 -0.043 0.000 0.990 186 Y HN -0.137 nan 8.280 nan 0.000 0.537 187 K N 0.495 120.915 120.400 0.032 0.000 2.097 187 K HA -0.187 4.134 4.320 0.001 0.000 0.206 187 K C 1.664 178.246 176.600 -0.029 0.000 1.049 187 K CA 1.681 57.968 56.287 0.000 0.000 0.933 187 K CB -0.035 32.481 32.500 0.026 0.000 0.717 187 K HN 0.302 nan 8.250 nan 0.000 0.442 188 E N 0.904 121.082 120.200 -0.037 0.000 2.028 188 E HA -0.055 4.295 4.350 0.001 0.000 0.190 188 E C 2.242 178.817 176.600 -0.042 0.000 0.984 188 E CA 0.701 57.081 56.400 -0.033 0.000 0.800 188 E CB -0.305 29.375 29.700 -0.034 0.000 0.758 188 E HN 0.338 nan 8.360 nan 0.000 0.448 189 I N 2.187 122.686 120.570 -0.117 0.000 2.118 189 I HA -0.347 3.823 4.170 0.001 0.000 0.241 189 I C 2.501 178.523 176.117 -0.160 0.000 1.070 189 I CA 1.468 62.680 61.300 -0.147 0.000 1.327 189 I CB -0.506 37.341 38.000 -0.256 0.000 1.034 189 I HN 0.175 nan 8.210 nan 0.000 0.405 190 N N 0.471 118.954 118.700 -0.362 0.000 2.104 190 N HA -0.310 4.430 4.740 0.001 0.000 0.190 190 N C 2.103 177.607 175.510 -0.009 0.000 1.024 190 N CA 1.843 54.739 53.050 -0.256 0.000 0.853 190 N CB -0.389 37.884 38.487 -0.356 0.000 1.008 190 N HN 0.458 nan 8.380 nan 0.000 0.424 191 H N 0.914 119.945 119.070 -0.065 0.000 2.387 191 H HA -0.047 4.509 4.556 0.001 0.000 0.299 191 H C 2.085 177.427 175.328 0.023 0.000 1.090 191 H CA 1.535 57.578 56.048 -0.008 0.000 1.332 191 H CB 0.038 29.787 29.762 -0.020 0.000 1.386 191 H HN 0.175 nan 8.280 nan 0.000 0.516 192 R N -0.157 120.489 120.500 0.244 0.000 2.073 192 R HA -0.144 4.197 4.340 0.001 0.000 0.234 192 R C 2.406 178.788 176.300 0.136 0.000 1.134 192 R CA 1.652 57.857 56.100 0.174 0.000 0.952 192 R CB -1.140 29.215 30.300 0.093 0.000 0.850 192 R HN 0.288 nan 8.270 nan 0.000 0.433 193 F N 1.770 121.706 119.950 -0.023 0.000 2.126 193 F HA -0.193 4.335 4.527 0.001 0.000 0.299 193 F C 1.728 177.502 175.800 -0.044 0.000 1.096 193 F CA 1.927 59.905 58.000 -0.036 0.000 1.255 193 F CB -0.169 38.798 39.000 -0.055 0.000 0.997 193 F HN 0.141 nan 8.300 nan 0.000 0.479 194 E N -0.307 120.049 120.200 0.261 0.000 2.110 194 E HA -0.188 4.163 4.350 0.001 0.000 0.193 194 E C 2.429 179.017 176.600 -0.021 0.000 0.988 194 E CA 1.545 58.012 56.400 0.112 0.000 0.804 194 E CB -0.597 29.090 29.700 -0.021 0.000 0.745 194 E HN 0.349 nan 8.360 nan 0.000 0.458 195 V N 1.707 121.605 119.914 -0.027 0.000 2.261 195 V HA -0.256 3.865 4.120 0.001 0.000 0.246 195 V C 2.431 178.486 176.094 -0.066 0.000 1.047 195 V CA 1.469 63.753 62.300 -0.026 0.000 1.015 195 V CB -0.464 31.381 31.823 0.038 0.000 0.642 195 V HN 0.191 nan 8.190 nan 0.000 0.446 196 L N 0.249 121.409 121.223 -0.105 0.000 1.956 196 L HA -0.234 4.107 4.340 0.001 0.000 0.216 196 L C 2.844 179.593 176.870 -0.202 0.000 1.073 196 L CA 2.597 57.342 54.840 -0.158 0.000 0.762 196 L CB -0.941 40.991 42.059 -0.211 0.000 0.889 196 L HN 0.611 nan 8.230 nan 0.000 0.433 197 T N -3.445 110.909 114.554 -0.333 0.000 2.942 197 T HA 0.057 4.407 4.350 0.001 0.000 0.265 197 T C 1.574 176.190 174.700 -0.139 0.000 1.062 197 T CA 0.949 62.868 62.100 -0.302 0.000 1.139 197 T CB 0.078 68.621 68.868 -0.542 0.000 0.883 197 T HN 0.579 nan 8.240 nan 0.000 0.468 198 G N 1.811 110.554 108.800 -0.094 0.000 2.176 198 G HA2 -0.229 3.732 3.960 0.001 0.000 0.253 198 G HA3 -0.229 3.732 3.960 0.001 0.000 0.253 198 G C -0.030 174.872 174.900 0.003 0.000 0.979 198 G CA 0.432 45.509 45.100 -0.038 0.000 0.641 198 G HN 0.993 nan 8.290 nan 0.000 0.530 199 K N -0.051 120.373 120.400 0.041 0.000 2.435 199 K HA 0.731 5.051 4.320 0.001 0.000 0.251 199 K C 0.204 176.925 176.600 0.202 0.000 0.954 199 K CA -0.195 56.152 56.287 0.099 0.000 0.820 199 K CB 1.883 34.442 32.500 0.098 0.000 1.292 199 K HN 0.612 nan 8.250 nan 0.000 0.436 200 S N 0.524 116.304 115.700 0.134 0.000 2.564 200 S HA 0.026 4.497 4.470 0.001 0.000 0.278 200 S C 1.343 175.942 174.600 -0.002 0.000 1.333 200 S CA -0.768 57.485 58.200 0.088 0.000 1.048 200 S CB 1.096 64.327 63.200 0.052 0.000 0.900 200 S HN 0.448 nan 8.310 nan 0.000 0.505 201 V N 2.800 122.533 119.914 -0.301 0.000 2.317 201 V HA -0.276 3.845 4.120 0.001 0.000 0.251 201 V C 2.928 178.711 176.094 -0.519 0.000 1.065 201 V CA 2.511 64.371 62.300 -0.734 0.000 1.049 201 V CB -1.289 29.907 31.823 -1.046 0.000 0.651 201 V HN 1.067 nan 8.190 nan 0.000 0.450 202 Q N 0.013 119.536 119.800 -0.461 0.000 2.045 202 Q HA -0.325 4.016 4.340 0.001 0.000 0.206 202 Q C 2.328 178.307 176.000 -0.035 0.000 0.991 202 Q CA 2.562 58.222 55.803 -0.237 0.000 0.851 202 Q CB -0.242 28.545 28.738 0.082 0.000 0.911 202 Q HN 0.803 nan 8.270 nan 0.000 0.418 203 E N -0.326 119.894 120.200 0.034 0.000 2.038 203 E HA -0.229 4.121 4.350 0.001 0.000 0.195 203 E C 1.898 178.546 176.600 0.080 0.000 1.000 203 E CA 1.243 57.695 56.400 0.087 0.000 0.803 203 E CB -0.314 29.445 29.700 0.097 0.000 0.750 203 E HN 0.482 nan 8.360 nan 0.000 0.448 204 A N 0.780 123.651 122.820 0.084 0.000 2.032 204 A HA -0.185 4.136 4.320 0.001 0.000 0.221 204 A C 2.128 179.777 177.584 0.109 0.000 1.165 204 A CA 1.467 53.587 52.037 0.138 0.000 0.645 204 A CB -0.594 18.584 19.000 0.297 0.000 0.807 204 A HN 0.386 nan 8.150 nan 0.000 0.453 205 I N -0.991 119.593 120.570 0.023 0.000 2.206 205 I HA -0.188 3.982 4.170 0.001 0.000 0.239 205 I C 2.454 178.655 176.117 0.140 0.000 1.078 205 I CA 1.371 62.697 61.300 0.045 0.000 1.367 205 I CB -0.515 37.405 38.000 -0.133 0.000 1.078 205 I HN 0.365 nan 8.210 nan 0.000 0.413 206 E N 0.277 120.539 120.200 0.103 0.000 2.160 206 E HA -0.200 4.151 4.350 0.001 0.000 0.195 206 E C 2.012 178.691 176.600 0.133 0.000 0.991 206 E CA 1.727 58.209 56.400 0.137 0.000 0.810 206 E CB -0.135 29.656 29.700 0.153 0.000 0.742 206 E HN 0.451 nan 8.360 nan 0.000 0.466 207 T N 0.336 114.962 114.554 0.119 0.000 2.942 207 T HA -0.077 4.273 4.350 0.001 0.000 0.265 207 T C 1.795 176.548 174.700 0.089 0.000 1.062 207 T CA 1.100 63.258 62.100 0.096 0.000 1.139 207 T CB 0.014 68.933 68.868 0.086 0.000 0.883 207 T HN 0.006 nan 8.240 nan 0.000 0.468 208 R N 0.322 120.899 120.500 0.128 0.000 2.140 208 R HA 0.098 4.439 4.340 0.001 0.000 0.213 208 R C -0.335 175.951 176.300 -0.022 0.000 1.059 208 R CA 0.722 56.867 56.100 0.075 0.000 1.000 208 R CB -0.317 30.067 30.300 0.141 0.000 0.910 208 R HN 0.357 nan 8.270 nan 0.000 0.455 209 Y N 0.218 120.532 120.300 0.024 0.000 2.504 209 Y HA 0.407 4.958 4.550 0.001 0.000 0.339 209 Y C 1.016 176.922 175.900 0.011 0.000 0.974 209 Y CA -0.342 57.765 58.100 0.010 0.000 1.232 209 Y CB 1.594 40.048 38.460 -0.010 0.000 1.108 209 Y HN 0.152 nan 8.280 nan 0.000 0.509 210 A N 1.824 124.676 122.820 0.053 0.000 1.902 210 A HA -0.163 4.158 4.320 0.001 0.000 0.217 210 A C 1.118 178.737 177.584 0.059 0.000 1.181 210 A CA 1.075 53.138 52.037 0.044 0.000 0.623 210 A CB -0.308 18.696 19.000 0.006 0.000 0.818 210 A HN 0.725 nan 8.150 nan 0.000 0.443 211 D N -0.037 120.400 120.400 0.061 0.000 2.434 211 D HA -0.001 4.639 4.640 0.001 0.000 0.252 211 D C 0.526 176.865 176.300 0.064 0.000 1.185 211 D CA -0.000 54.027 54.000 0.045 0.000 0.886 211 D CB 0.667 41.477 40.800 0.018 0.000 1.148 211 D HN 0.090 nan 8.370 nan 0.000 0.483 212 K N 3.935 124.362 120.400 0.044 0.000 2.057 212 K HA -0.164 4.156 4.320 0.001 0.000 0.207 212 K C 1.725 178.360 176.600 0.059 0.000 1.049 212 K CA 1.111 57.430 56.287 0.053 0.000 0.931 212 K CB -0.163 32.355 32.500 0.031 0.000 0.714 212 K HN 0.609 nan 8.250 nan 0.000 0.440 213 E N 0.771 120.989 120.200 0.029 0.000 2.110 213 E HA -0.112 4.238 4.350 0.001 0.000 0.193 213 E C 1.865 178.494 176.600 0.049 0.000 0.988 213 E CA 0.730 57.147 56.400 0.029 0.000 0.804 213 E CB -0.021 29.659 29.700 -0.034 0.000 0.745 213 E HN 0.358 nan 8.360 nan 0.000 0.458 214 N N 0.028 118.729 118.700 0.002 0.000 2.250 214 N HA -0.073 4.668 4.740 0.001 0.000 0.181 214 N C 1.811 177.269 175.510 -0.087 0.000 1.017 214 N CA 0.799 53.827 53.050 -0.037 0.000 0.866 214 N CB 0.055 38.545 38.487 0.005 0.000 0.985 214 N HN 0.060 nan 8.380 nan 0.000 0.429 215 A N 1.761 124.595 122.820 0.023 0.000 1.929 215 A HA -0.114 4.206 4.320 0.001 0.000 0.216 215 A C 2.198 179.816 177.584 0.057 0.000 1.176 215 A CA 0.870 52.920 52.037 0.021 0.000 0.628 215 A CB -0.385 18.693 19.000 0.130 0.000 0.816 215 A HN 0.191 nan 8.150 nan 0.000 0.444 216 R N -0.484 120.110 120.500 0.155 0.000 2.062 216 R HA -0.073 4.268 4.340 0.001 0.000 0.231 216 R C 2.295 178.728 176.300 0.222 0.000 1.136 216 R CA 1.603 57.882 56.100 0.298 0.000 0.948 216 R CB -0.799 29.663 30.300 0.270 0.000 0.845 216 R HN 0.406 nan 8.270 nan 0.000 0.430 217 G N 1.386 110.316 108.800 0.216 0.000 2.476 217 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 217 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 217 G C 1.500 176.296 174.900 -0.173 0.000 1.164 217 G CA 0.968 46.093 45.100 0.042 0.000 0.768 217 G HN 0.255 nan 8.290 nan 0.000 0.560 218 L N -0.180 120.930 121.223 -0.187 0.000 2.056 218 L HA -0.095 4.245 4.340 0.001 0.000 0.207 218 L C 3.018 179.762 176.870 -0.209 0.000 1.078 218 L CA 0.769 55.462 54.840 -0.245 0.000 0.749 218 L CB -0.554 41.285 42.059 -0.367 0.000 0.901 218 L HN 0.252 nan 8.230 nan 0.000 0.433 219 C N -0.176 118.992 119.300 -0.220 0.000 2.419 219 C HA -0.110 4.351 4.460 0.001 0.000 0.281 219 C C 2.742 177.587 174.990 -0.241 0.000 1.336 219 C CA 0.398 59.198 59.018 -0.363 0.000 1.770 219 C CB -0.622 26.715 27.740 -0.672 0.000 1.929 219 C HN 0.407 nan 8.230 nan 0.000 0.509 220 I N 1.029 121.546 120.570 -0.088 0.000 2.193 220 I HA -0.166 4.004 4.170 0.001 0.000 0.240 220 I C 2.789 178.933 176.117 0.046 0.000 1.084 220 I CA 1.526 62.871 61.300 0.075 0.000 1.365 220 I CB -0.633 37.444 38.000 0.127 0.000 1.064 220 I HN 0.248 nan 8.210 nan 0.000 0.410 221 A N 0.418 123.204 122.820 -0.057 0.000 1.892 221 A HA -0.349 3.971 4.320 0.001 0.000 0.218 221 A C 2.185 179.706 177.584 -0.105 0.000 1.188 221 A CA 2.470 54.448 52.037 -0.099 0.000 0.631 221 A CB -1.235 17.672 19.000 -0.156 0.000 0.822 221 A HN 0.620 nan 8.150 nan 0.000 0.447 222 H N -2.390 116.536 119.070 -0.241 0.000 2.352 222 H HA -0.196 4.360 4.556 0.001 0.000 0.299 222 H C 1.717 176.880 175.328 -0.274 0.000 1.097 222 H CA 2.284 58.144 56.048 -0.314 0.000 1.311 222 H CB -0.331 29.218 29.762 -0.355 0.000 1.377 222 H HN 0.509 nan 8.280 nan 0.000 0.504 223 Y N -1.124 119.116 120.300 -0.101 0.000 2.439 223 Y HA -0.110 4.441 4.550 0.001 0.000 0.292 223 Y C 2.148 177.963 175.900 -0.141 0.000 1.130 223 Y CA 1.045 59.062 58.100 -0.137 0.000 1.254 223 Y CB -0.582 37.887 38.460 0.016 0.000 1.000 223 Y HN 0.343 nan 8.280 nan 0.000 0.554 224 Y N 1.099 121.351 120.300 -0.081 0.000 2.163 224 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 224 Y C 1.973 177.776 175.900 -0.162 0.000 1.136 224 Y CA 1.578 59.611 58.100 -0.111 0.000 1.147 224 Y CB -0.387 38.004 38.460 -0.116 0.000 0.987 224 Y HN 0.020 nan 8.280 nan 0.000 0.509 225 N N 0.327 118.946 118.700 -0.135 0.000 2.513 225 N HA -0.135 4.606 4.740 0.001 0.000 0.187 225 N C 1.172 176.594 175.510 -0.146 0.000 1.056 225 N CA 1.281 54.183 53.050 -0.248 0.000 0.907 225 N CB -0.168 37.845 38.487 -0.791 0.000 0.954 225 N HN 0.463 nan 8.380 nan 0.000 0.445 226 L N -1.119 120.012 121.223 -0.154 0.000 2.731 226 L HA 0.440 4.781 4.340 0.001 0.000 0.240 226 L C 0.011 176.807 176.870 -0.122 0.000 1.120 226 L CA -0.217 54.573 54.840 -0.083 0.000 0.913 226 L CB 0.304 42.326 42.059 -0.061 0.000 1.213 226 L HN -0.069 nan 8.230 nan 0.000 0.515 227 A N -0.596 122.087 122.820 -0.229 0.000 0.909 227 A HA 0.251 4.572 4.320 0.001 0.000 0.189 227 A C -2.478 174.863 177.584 -0.406 0.000 0.906 227 A CA -0.692 51.168 52.037 -0.296 0.000 0.541 227 A CB -0.441 18.363 19.000 -0.326 0.000 0.393 227 A HN -0.113 nan 8.150 nan 0.000 0.323 228 P HA -0.169 nan 4.420 nan 0.000 0.218 228 P C 1.706 178.857 177.300 -0.248 0.000 1.146 228 P CA 2.386 65.153 63.100 -0.554 0.000 0.813 228 P CB 0.324 31.825 31.700 -0.332 0.000 0.778 229 A N -1.050 121.700 122.820 -0.117 0.000 2.067 229 A HA -0.096 4.225 4.320 0.001 0.000 0.217 229 A C 2.261 179.740 177.584 -0.176 0.000 1.156 229 A CA 0.843 52.854 52.037 -0.043 0.000 0.683 229 A CB -0.689 18.421 19.000 0.185 0.000 0.808 229 A HN 0.038 nan 8.150 nan 0.000 0.455 230 R N -0.530 119.719 120.500 -0.419 0.000 2.075 230 R HA -0.055 4.286 4.340 0.001 0.000 0.232 230 R C 2.465 178.749 176.300 -0.027 0.000 1.126 230 R CA 1.132 57.080 56.100 -0.253 0.000 0.963 230 R CB -0.333 29.817 30.300 -0.250 0.000 0.858 230 R HN 0.499 nan 8.270 nan 0.000 0.435 231 A N 0.448 123.265 122.820 -0.005 0.000 1.902 231 A HA -0.119 4.201 4.320 0.001 0.000 0.217 231 A C 2.229 179.846 177.584 0.056 0.000 1.181 231 A CA 1.394 53.501 52.037 0.116 0.000 0.623 231 A CB -0.488 18.599 19.000 0.145 0.000 0.818 231 A HN 0.148 nan 8.150 nan 0.000 0.443 232 V N -0.397 119.447 119.914 -0.116 0.000 2.626 232 V HA -0.179 3.941 4.120 0.001 0.000 0.252 232 V C 2.881 179.034 176.094 0.098 0.000 1.067 232 V CA 1.697 63.915 62.300 -0.137 0.000 1.081 232 V CB -0.980 30.657 31.823 -0.309 0.000 0.686 232 V HN 0.629 nan 8.190 nan 0.000 0.468 233 A N -0.657 122.258 122.820 0.159 0.000 1.855 233 A HA -0.180 4.141 4.320 0.001 0.000 0.213 233 A C 2.138 179.843 177.584 0.200 0.000 1.195 233 A CA 1.505 53.735 52.037 0.322 0.000 0.610 233 A CB -0.786 18.503 19.000 0.482 0.000 0.837 233 A HN 0.574 nan 8.150 nan 0.000 0.444 234 Y N 1.064 121.331 120.300 -0.055 0.000 2.151 234 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 234 Y C 2.544 178.328 175.900 -0.194 0.000 1.166 234 Y CA 1.637 59.478 58.100 -0.432 0.000 1.163 234 Y CB -0.472 37.863 38.460 -0.208 0.000 0.974 234 Y HN 0.305 nan 8.280 nan 0.000 0.511 235 A N -0.271 122.576 122.820 0.044 0.000 1.902 235 A HA -0.202 4.119 4.320 0.001 0.000 0.217 235 A C 2.178 179.782 177.584 0.032 0.000 1.181 235 A CA 1.574 53.635 52.037 0.039 0.000 0.623 235 A CB -1.503 17.617 19.000 0.200 0.000 0.818 235 A HN 0.617 nan 8.150 nan 0.000 0.443 236 F N -0.008 119.942 119.950 -0.000 0.000 2.186 236 F HA -0.138 4.389 4.527 0.001 0.000 0.299 236 F C 2.197 178.013 175.800 0.026 0.000 1.090 236 F CA 2.047 60.075 58.000 0.047 0.000 1.307 236 F CB -0.413 38.611 39.000 0.040 0.000 1.019 236 F HN 0.539 nan 8.300 nan 0.000 0.489 237 H N -1.108 117.933 119.070 -0.049 0.000 2.326 237 H HA -0.122 4.435 4.556 0.001 0.000 0.301 237 H C 2.539 177.584 175.328 -0.471 0.000 1.081 237 H CA 2.008 57.877 56.048 -0.300 0.000 1.334 237 H CB -0.628 28.491 29.762 -1.071 0.000 1.385 237 H HN 0.224 nan 8.280 nan 0.000 0.504 238 S N -0.578 114.687 115.700 -0.725 0.000 2.400 238 S HA -0.169 4.302 4.470 0.001 0.000 0.232 238 S C 2.301 176.657 174.600 -0.407 0.000 1.025 238 S CA 1.187 59.014 58.200 -0.622 0.000 0.993 238 S CB -0.720 62.127 63.200 -0.587 0.000 0.808 238 S HN 0.645 nan 8.310 nan 0.000 0.478 239 A N 0.537 123.155 122.820 -0.336 0.000 1.897 239 A HA 0.095 4.415 4.320 0.001 0.000 0.215 239 A C 2.340 179.752 177.584 -0.288 0.000 1.181 239 A CA 1.435 53.320 52.037 -0.253 0.000 0.620 239 A CB -0.929 17.928 19.000 -0.237 0.000 0.821 239 A HN 0.438 nan 8.150 nan 0.000 0.443 240 V N 1.326 121.008 119.914 -0.387 0.000 2.343 240 V HA -0.271 3.850 4.120 0.001 0.000 0.247 240 V C 2.485 178.371 176.094 -0.347 0.000 1.051 240 V CA 2.289 64.375 62.300 -0.356 0.000 1.036 240 V CB -0.877 30.798 31.823 -0.248 0.000 0.654 240 V HN 0.921 nan 8.190 nan 0.000 0.451 241 E N -0.346 119.598 120.200 -0.427 0.000 2.482 241 E HA -0.072 4.279 4.350 0.001 0.000 0.196 241 E C 0.635 177.098 176.600 -0.228 0.000 1.047 241 E CA 0.348 56.545 56.400 -0.339 0.000 0.869 241 E CB -0.300 29.128 29.700 -0.452 0.000 0.836 241 E HN 0.454 nan 8.360 nan 0.000 0.520 242 T N 2.530 116.957 114.554 -0.211 0.000 2.853 242 T HA -0.017 4.334 4.350 0.001 0.000 0.298 242 T C 0.898 175.540 174.700 -0.097 0.000 0.978 242 T CA -0.155 61.867 62.100 -0.130 0.000 1.152 242 T CB 1.250 70.059 68.868 -0.099 0.000 0.914 242 T HN 0.225 nan 8.240 nan 0.000 0.539 243 Q N 2.346 122.104 119.800 -0.071 0.000 2.083 243 Q HA -0.061 4.280 4.340 0.001 0.000 0.198 243 Q C 1.107 177.086 176.000 -0.034 0.000 0.969 243 Q CA 0.625 56.396 55.803 -0.053 0.000 0.838 243 Q CB -0.154 28.559 28.738 -0.041 0.000 0.900 243 Q HN 0.551 nan 8.270 nan 0.000 0.436 244 N N 2.302 120.985 118.700 -0.028 0.000 2.416 244 N HA -0.069 4.672 4.740 0.001 0.000 0.265 244 N C -0.187 175.325 175.510 0.005 0.000 1.195 244 N CA 0.194 53.234 53.050 -0.017 0.000 0.943 244 N CB 0.966 39.442 38.487 -0.019 0.000 1.115 244 N HN -0.038 nan 8.380 nan 0.000 0.481 245 D N 2.697 123.099 120.400 0.004 0.000 2.116 245 D HA -0.181 4.460 4.640 0.001 0.000 0.193 245 D C 0.828 177.139 176.300 0.019 0.000 0.998 245 D CA 1.376 55.400 54.000 0.040 0.000 0.836 245 D CB 0.150 40.898 40.800 -0.087 0.000 0.951 245 D HN 0.600 nan 8.370 nan 0.000 0.449 246 D N -0.433 119.935 120.400 -0.053 0.000 2.149 246 D HA -0.127 4.513 4.640 0.001 0.000 0.198 246 D C 2.149 178.449 176.300 -0.001 0.000 0.990 246 D CA 0.728 54.695 54.000 -0.055 0.000 0.839 246 D CB -0.194 40.570 40.800 -0.059 0.000 0.948 246 D HN 0.296 nan 8.370 nan 0.000 0.460 247 M N 0.308 119.913 119.600 0.008 0.000 2.123 247 M HA -0.059 4.421 4.480 0.001 0.000 0.263 247 M C 2.325 178.639 176.300 0.024 0.000 1.069 247 M CA 1.172 56.477 55.300 0.008 0.000 1.133 247 M CB -0.059 32.538 32.600 -0.005 0.000 1.356 247 M HN -0.037 nan 8.290 nan 0.000 0.415 248 A N -0.477 122.379 122.820 0.060 0.000 1.902 248 A HA -0.186 4.134 4.320 0.001 0.000 0.217 248 A C 1.806 179.455 177.584 0.109 0.000 1.181 248 A CA 1.523 53.601 52.037 0.069 0.000 0.623 248 A CB -1.036 18.007 19.000 0.071 0.000 0.818 248 A HN 0.466 nan 8.150 nan 0.000 0.443 249 Y N -0.156 120.104 120.300 -0.066 0.000 2.293 249 Y HA -0.116 4.435 4.550 0.001 0.000 0.291 249 Y C 2.435 178.083 175.900 -0.420 0.000 1.137 249 Y CA 1.310 59.198 58.100 -0.353 0.000 1.202 249 Y CB -0.317 37.936 38.460 -0.346 0.000 0.990 249 Y HN 0.501 nan 8.280 nan 0.000 0.537 250 E N 0.107 120.275 120.200 -0.053 0.000 2.007 250 E HA -0.272 4.078 4.350 0.001 0.000 0.194 250 E C 2.060 178.632 176.600 -0.046 0.000 0.999 250 E CA 1.543 57.907 56.400 -0.058 0.000 0.811 250 E CB -0.069 29.618 29.700 -0.021 0.000 0.762 250 E HN 0.536 nan 8.360 nan 0.000 0.450 251 Q N 0.007 119.795 119.800 -0.020 0.000 2.014 251 Q HA -0.238 4.102 4.340 0.001 0.000 0.207 251 Q C 2.236 178.262 176.000 0.043 0.000 0.993 251 Q CA 1.758 57.571 55.803 0.016 0.000 0.850 251 Q CB -0.327 28.408 28.738 -0.004 0.000 0.916 251 Q HN 0.346 nan 8.270 nan 0.000 0.417 252 A N 1.015 123.808 122.820 -0.044 0.000 1.908 252 A HA -0.204 4.117 4.320 0.001 0.000 0.218 252 A C 2.296 180.060 177.584 0.300 0.000 1.181 252 A CA 1.842 53.897 52.037 0.030 0.000 0.627 252 A CB -0.887 17.940 19.000 -0.287 0.000 0.818 252 A HN 0.447 nan 8.150 nan 0.000 0.445 253 A N -0.417 122.452 122.820 0.082 0.000 1.877 253 A HA -0.152 4.168 4.320 0.001 0.000 0.216 253 A C 2.239 179.900 177.584 0.129 0.000 1.186 253 A CA 1.794 53.985 52.037 0.255 0.000 0.620 253 A CB -0.533 18.501 19.000 0.057 0.000 0.822 253 A HN 0.575 nan 8.150 nan 0.000 0.443 254 R N -0.194 120.354 120.500 0.080 0.000 2.082 254 R HA -0.134 4.207 4.340 0.001 0.000 0.234 254 R C 2.023 178.372 176.300 0.081 0.000 1.136 254 R CA 2.102 58.230 56.100 0.046 0.000 0.935 254 R CB -0.509 29.825 30.300 0.056 0.000 0.842 254 R HN 0.530 nan 8.270 nan 0.000 0.430 255 I N 0.333 121.062 120.570 0.265 0.000 2.194 255 I HA -0.313 3.857 4.170 0.001 0.000 0.246 255 I C 2.162 178.592 176.117 0.522 0.000 1.093 255 I CA 1.773 63.378 61.300 0.508 0.000 1.355 255 I CB -0.466 37.929 38.000 0.658 0.000 1.046 255 I HN 0.373 nan 8.210 nan 0.000 0.413 256 T N 0.406 115.233 114.554 0.455 0.000 2.668 256 T HA -0.110 4.240 4.350 0.001 0.000 0.262 256 T C 1.942 176.512 174.700 -0.216 0.000 1.045 256 T CA 1.555 63.804 62.100 0.249 0.000 1.152 256 T CB -0.819 68.161 68.868 0.188 0.000 0.864 256 T HN 0.564 nan 8.240 nan 0.000 0.419 257 G N 1.034 109.667 108.800 -0.279 0.000 2.475 257 G HA2 -0.138 3.822 3.960 0.001 0.000 0.220 257 G HA3 -0.138 3.822 3.960 0.001 0.000 0.220 257 G C 1.372 176.132 174.900 -0.232 0.000 1.125 257 G CA 0.612 45.483 45.100 -0.381 0.000 0.755 257 G HN 0.463 nan 8.290 nan 0.000 0.565 258 L N -1.579 119.449 121.223 -0.325 0.000 2.513 258 L HA 0.343 4.684 4.340 0.001 0.000 0.222 258 L C 1.027 177.516 176.870 -0.635 0.000 1.096 258 L CA 0.155 54.635 54.840 -0.601 0.000 0.857 258 L CB 0.264 41.682 42.059 -1.068 0.000 1.026 258 L HN 0.131 nan 8.230 nan 0.000 0.469 259 F N -2.545 117.475 119.950 0.118 0.000 2.825 259 F HA 0.142 4.670 4.527 0.001 0.000 0.322 259 F C 1.921 177.644 175.800 -0.128 0.000 1.127 259 F CA -0.743 57.340 58.000 0.139 0.000 1.164 259 F CB -0.715 38.460 39.000 0.293 0.000 1.101 259 F HN 0.081 nan 8.300 nan 0.000 0.529 260 H N -1.549 117.225 119.070 -0.494 0.000 2.387 260 H HA -0.048 4.508 4.556 0.001 0.000 0.299 260 H C 1.031 176.094 175.328 -0.440 0.000 1.090 260 H CA 1.933 57.366 56.048 -1.024 0.000 1.332 260 H CB 0.030 29.218 29.762 -0.958 0.000 1.386 260 H HN 0.045 nan 8.280 nan 0.000 0.516 261 D N 0.916 120.832 120.400 -0.807 0.000 2.232 261 D HA -0.033 4.607 4.640 0.001 0.000 0.220 261 D C 2.449 178.618 176.300 -0.219 0.000 0.982 261 D CA 0.712 54.389 54.000 -0.538 0.000 0.892 261 D CB -0.258 40.176 40.800 -0.609 0.000 1.040 261 D HN 0.301 nan 8.370 nan 0.000 0.463 262 L N 0.085 121.239 121.223 -0.115 0.000 2.064 262 L HA -0.215 4.126 4.340 0.001 0.000 0.216 262 L C 0.656 177.382 176.870 -0.240 0.000 1.077 262 L CA 1.577 56.367 54.840 -0.082 0.000 0.766 262 L CB -0.406 41.746 42.059 0.156 0.000 0.890 262 L HN 0.162 nan 8.230 nan 0.000 0.435 263 H N -1.672 117.483 119.070 0.142 0.000 2.471 263 H HA 0.108 4.665 4.556 0.001 0.000 0.234 263 H C 0.820 176.285 175.328 0.228 0.000 1.388 263 H CA -0.389 55.764 56.048 0.176 0.000 1.198 263 H CB 0.157 30.022 29.762 0.172 0.000 1.714 263 H HN 0.164 nan 8.280 nan 0.000 0.536 264 K N -0.261 120.217 120.400 0.129 0.000 2.360 264 K HA -0.097 4.223 4.320 0.001 0.000 0.201 264 K C 0.071 176.583 176.600 -0.146 0.000 1.046 264 K CA 1.331 57.634 56.287 0.026 0.000 0.940 264 K CB -0.051 32.310 32.500 -0.230 0.000 0.748 264 K HN 0.189 nan 8.250 nan 0.000 0.465 265 F N 0.995 120.986 119.950 0.068 0.000 2.645 265 F HA 0.364 4.892 4.527 0.001 0.000 0.300 265 F C 2.027 177.660 175.800 -0.278 0.000 1.115 265 F CA -0.495 57.313 58.000 -0.321 0.000 1.355 265 F CB 0.234 39.050 39.000 -0.305 0.000 1.026 265 F HN 0.070 nan 8.300 nan 0.000 0.536 266 A N 1.322 124.229 122.820 0.145 0.000 1.986 266 A HA -0.209 4.111 4.320 0.001 0.000 0.220 266 A C 2.064 179.716 177.584 0.112 0.000 1.171 266 A CA 1.679 53.831 52.037 0.193 0.000 0.640 266 A CB -1.223 17.880 19.000 0.172 0.000 0.811 266 A HN 0.738 nan 8.150 nan 0.000 0.451 267 W N -0.590 120.721 121.300 0.018 0.000 2.468 267 W HA -0.016 4.644 4.660 0.001 0.000 0.262 267 W C 1.122 177.702 176.519 0.102 0.000 1.241 267 W CA 1.027 58.364 57.345 -0.013 0.000 1.232 267 W CB -0.963 28.430 29.460 -0.112 0.000 1.124 267 W HN 0.125 nan 8.180 nan 0.000 0.597 268 V N 1.628 121.327 119.914 -0.358 0.000 2.453 268 V HA -0.265 3.856 4.120 0.001 0.000 0.247 268 V C 2.038 177.995 176.094 -0.228 0.000 1.048 268 V CA 2.293 64.350 62.300 -0.405 0.000 1.049 268 V CB -0.896 30.495 31.823 -0.721 0.000 0.672 268 V HN 0.166 nan 8.190 nan 0.000 0.457 269 H N -2.504 116.576 119.070 0.016 0.000 2.512 269 H HA -0.040 4.517 4.556 0.001 0.000 0.279 269 H C 1.864 177.257 175.328 0.107 0.000 0.999 269 H CA 1.068 57.133 56.048 0.028 0.000 1.283 269 H CB -0.131 29.649 29.762 0.029 0.000 1.421 269 H HN 0.505 nan 8.280 nan 0.000 0.554 270 Y N 1.229 121.668 120.300 0.233 0.000 2.483 270 Y HA -0.154 4.397 4.550 0.001 0.000 0.291 270 Y C 2.373 178.404 175.900 0.219 0.000 1.143 270 Y CA 0.568 58.884 58.100 0.360 0.000 1.289 270 Y CB -0.191 38.460 38.460 0.318 0.000 0.983 270 Y HN 0.234 nan 8.280 nan 0.000 0.556 271 A N -0.856 122.103 122.820 0.231 0.000 2.032 271 A HA -0.303 4.017 4.320 0.001 0.000 0.221 271 A C 2.391 179.889 177.584 -0.143 0.000 1.165 271 A CA 1.678 53.773 52.037 0.098 0.000 0.645 271 A CB -1.803 17.237 19.000 0.068 0.000 0.807 271 A HN 0.695 nan 8.150 nan 0.000 0.453 272 C N -1.826 117.235 119.300 -0.399 0.000 2.403 272 C HA -0.125 4.336 4.460 0.001 0.000 0.279 272 C C 1.919 176.365 174.990 -0.906 0.000 1.269 272 C CA 1.061 59.596 59.018 -0.805 0.000 1.774 272 C CB -1.192 25.673 27.740 -1.458 0.000 1.993 272 C HN 0.801 nan 8.230 nan 0.000 0.496 273 W N -0.287 120.765 121.300 -0.414 0.000 2.870 273 W HA 0.444 5.105 4.660 0.001 0.000 0.358 273 W C 0.929 177.287 176.519 -0.268 0.000 1.043 273 W CA 0.698 57.734 57.345 -0.515 0.000 1.692 273 W CB -0.637 28.155 29.460 -1.114 0.000 1.100 273 W HN 0.546 nan 8.180 nan 0.000 0.557 274 G N 0.200 109.042 108.800 0.071 0.000 2.302 274 G HA2 0.045 4.006 3.960 0.001 0.000 0.264 274 G HA3 0.045 4.006 3.960 0.001 0.000 0.264 274 G C -1.752 173.419 174.900 0.452 0.000 1.335 274 G CA -0.911 44.345 45.100 0.261 0.000 0.982 274 G HN -0.237 nan 8.290 nan 0.000 0.473 275 V N 2.553 122.712 119.914 0.407 0.000 2.294 275 V HA 0.309 4.430 4.120 0.001 0.000 0.272 275 V C 1.806 177.989 176.094 0.148 0.000 1.027 275 V CA -0.133 62.341 62.300 0.289 0.000 0.823 275 V CB 0.923 32.832 31.823 0.143 0.000 1.030 275 V HN 0.774 nan 8.190 nan 0.000 0.457 276 M N 2.795 122.360 119.600 -0.059 0.000 2.128 276 M HA -0.249 4.231 4.480 0.001 0.000 0.253 276 M C 2.247 178.382 176.300 -0.274 0.000 1.079 276 M CA 2.116 57.050 55.300 -0.610 0.000 1.082 276 M CB -0.263 32.016 32.600 -0.535 0.000 1.335 276 M HN 0.661 nan 8.290 nan 0.000 0.401 277 R N -0.142 120.253 120.500 -0.174 0.000 2.090 277 R HA -0.138 4.202 4.340 0.001 0.000 0.228 277 R C 1.423 177.700 176.300 -0.040 0.000 1.110 277 R CA 1.595 57.614 56.100 -0.134 0.000 0.973 277 R CB -0.127 30.065 30.300 -0.180 0.000 0.869 277 R HN 0.386 nan 8.270 nan 0.000 0.440 278 D N 0.809 121.205 120.400 -0.007 0.000 2.084 278 D HA -0.125 4.515 4.640 0.001 0.000 0.196 278 D C 1.322 177.657 176.300 0.058 0.000 0.985 278 D CA 1.201 55.221 54.000 0.033 0.000 0.826 278 D CB -0.386 40.448 40.800 0.056 0.000 0.978 278 D HN 0.182 nan 8.370 nan 0.000 0.456 279 D N 0.109 120.559 120.400 0.084 0.000 2.309 279 D HA -0.055 4.586 4.640 0.001 0.000 0.212 279 D C 2.077 178.441 176.300 0.106 0.000 0.968 279 D CA 0.251 54.313 54.000 0.103 0.000 0.882 279 D CB -0.060 40.873 40.800 0.220 0.000 0.918 279 D HN 0.303 nan 8.370 nan 0.000 0.503 280 I N -0.183 120.486 120.570 0.166 0.000 2.400 280 I HA -0.141 4.030 4.170 0.001 0.000 0.248 280 I C 2.125 178.415 176.117 0.290 0.000 1.109 280 I CA 0.418 61.938 61.300 0.366 0.000 1.425 280 I CB 0.026 38.186 38.000 0.266 0.000 1.094 280 I HN -0.035 nan 8.210 nan 0.000 0.425 281 L N -0.117 121.192 121.223 0.144 0.000 2.131 281 L HA -0.196 4.145 4.340 0.001 0.000 0.210 281 L C 2.535 179.455 176.870 0.084 0.000 1.092 281 L CA 1.109 56.015 54.840 0.110 0.000 0.759 281 L CB -0.405 41.691 42.059 0.062 0.000 0.903 281 L HN 0.185 nan 8.230 nan 0.000 0.435 282 S N -0.752 114.973 115.700 0.042 0.000 2.327 282 S HA -0.111 4.360 4.470 0.001 0.000 0.213 282 S C 1.967 176.514 174.600 -0.089 0.000 1.032 282 S CA 0.665 58.862 58.200 -0.006 0.000 0.960 282 S CB -0.128 63.069 63.200 -0.005 0.000 0.900 282 S HN 0.234 nan 8.310 nan 0.000 0.469 283 R N 1.313 121.670 120.500 -0.238 0.000 2.103 283 R HA -0.041 4.299 4.340 0.001 0.000 0.242 283 R C -0.133 175.774 176.300 -0.655 0.000 1.142 283 R CA 1.442 57.213 56.100 -0.548 0.000 0.960 283 R CB -0.668 29.065 30.300 -0.945 0.000 0.858 283 R HN 0.333 nan 8.270 nan 0.000 0.439 284 F N 1.234 121.186 119.950 0.003 0.000 2.573 284 F HA 0.286 4.814 4.527 0.001 0.000 0.349 284 F C 0.851 176.775 175.800 0.207 0.000 1.213 284 F CA -0.307 57.718 58.000 0.041 0.000 1.300 284 F CB 0.758 39.710 39.000 -0.079 0.000 1.661 284 F HN 0.020 nan 8.300 nan 0.000 0.616 285 Q N -0.215 119.748 119.800 0.270 0.000 2.281 285 Q HA 0.067 4.408 4.340 0.001 0.000 0.215 285 Q C 1.075 177.200 176.000 0.209 0.000 0.867 285 Q CA -0.043 55.884 55.803 0.206 0.000 0.940 285 Q CB 0.563 29.363 28.738 0.102 0.000 1.111 285 Q HN 0.493 nan 8.270 nan 0.000 0.513 286 S N 1.134 117.005 115.700 0.284 0.000 2.536 286 S HA -0.095 4.376 4.470 0.001 0.000 0.290 286 S C 1.048 175.700 174.600 0.087 0.000 1.302 286 S CA 0.482 58.749 58.200 0.113 0.000 1.037 286 S CB 0.485 63.631 63.200 -0.089 0.000 0.804 286 S HN 0.058 nan 8.310 nan 0.000 0.506 287 K N 1.709 122.123 120.400 0.024 0.000 2.373 287 K HA 0.158 4.479 4.320 0.001 0.000 0.200 287 K C -0.110 176.486 176.600 -0.006 0.000 1.054 287 K CA 0.117 56.418 56.287 0.023 0.000 1.065 287 K CB 0.172 32.682 32.500 0.016 0.000 0.886 287 K HN 0.731 nan 8.250 nan 0.000 0.546 288 E N 1.164 121.339 120.200 -0.042 0.000 2.480 288 E HA 0.039 4.389 4.350 0.001 0.000 0.258 288 E C 1.060 177.636 176.600 -0.040 0.000 0.984 288 E CA 0.127 56.492 56.400 -0.058 0.000 0.930 288 E CB 0.641 30.277 29.700 -0.106 0.000 0.936 288 E HN 0.049 nan 8.360 nan 0.000 0.466 289 A N 5.276 128.075 122.820 -0.034 0.000 1.882 289 A HA -0.389 3.931 4.320 0.001 0.000 0.220 289 A C 1.853 179.417 177.584 -0.032 0.000 1.253 289 A CA 2.586 54.603 52.037 -0.034 0.000 0.664 289 A CB -1.228 17.748 19.000 -0.039 0.000 0.838 289 A HN 0.954 nan 8.150 nan 0.000 0.460 290 N N -1.308 117.374 118.700 -0.031 0.000 2.651 290 N HA -0.114 4.627 4.740 0.001 0.000 0.193 290 N C 1.103 176.644 175.510 0.053 0.000 1.149 290 N CA 1.237 54.286 53.050 -0.001 0.000 0.933 290 N CB -0.109 38.375 38.487 -0.005 0.000 0.974 290 N HN 0.610 nan 8.380 nan 0.000 0.448 291 K N -0.557 119.864 120.400 0.035 0.000 2.450 291 K HA 0.155 4.475 4.320 0.001 0.000 0.206 291 K C 1.372 178.134 176.600 0.268 0.000 1.148 291 K CA -0.145 56.218 56.287 0.127 0.000 1.014 291 K CB 0.687 33.053 32.500 -0.223 0.000 0.966 291 K HN -0.060 nan 8.250 nan 0.000 0.566 292 V N 2.624 122.623 119.914 0.141 0.000 2.324 292 V HA -0.294 3.827 4.120 0.001 0.000 0.250 292 V C 1.359 177.571 176.094 0.197 0.000 1.060 292 V CA 1.864 64.252 62.300 0.146 0.000 1.042 292 V CB -0.269 31.587 31.823 0.056 0.000 0.650 292 V HN 0.394 nan 8.190 nan 0.000 0.450 293 N N -1.464 117.348 118.700 0.187 0.000 2.325 293 N HA 0.013 4.754 4.740 0.001 0.000 0.182 293 N C 1.513 177.282 175.510 0.432 0.000 1.088 293 N CA 0.366 53.557 53.050 0.235 0.000 0.879 293 N CB -0.069 38.450 38.487 0.052 0.000 0.983 293 N HN 0.503 nan 8.380 nan 0.000 0.471 294 F N 3.131 123.317 119.950 0.392 0.000 2.147 294 F HA -0.206 4.322 4.527 0.001 0.000 0.301 294 F C 2.513 178.395 175.800 0.137 0.000 1.084 294 F CA 1.499 59.676 58.000 0.295 0.000 1.268 294 F CB -0.008 39.150 39.000 0.264 0.000 1.009 294 F HN -0.077 nan 8.300 nan 0.000 0.486 295 R N 0.348 120.968 120.500 0.200 0.000 2.096 295 R HA -0.206 4.134 4.340 0.001 0.000 0.240 295 R C 1.889 178.163 176.300 -0.044 0.000 1.139 295 R CA 2.311 58.456 56.100 0.075 0.000 0.952 295 R CB -0.574 29.869 30.300 0.239 0.000 0.854 295 R HN 0.294 nan 8.270 nan 0.000 0.436 296 D N -0.226 120.201 120.400 0.045 0.000 2.183 296 D HA -0.055 4.586 4.640 0.001 0.000 0.203 296 D C 1.692 178.006 176.300 0.022 0.000 0.969 296 D CA 1.193 55.219 54.000 0.043 0.000 0.842 296 D CB -0.122 40.731 40.800 0.088 0.000 0.957 296 D HN 0.403 nan 8.370 nan 0.000 0.484 297 A N 0.675 123.507 122.820 0.021 0.000 1.873 297 A HA -0.185 4.135 4.320 0.001 0.000 0.215 297 A C 2.500 180.075 177.584 -0.015 0.000 1.186 297 A CA 1.408 53.474 52.037 0.048 0.000 0.616 297 A CB -1.146 17.839 19.000 -0.025 0.000 0.823 297 A HN 0.395 nan 8.150 nan 0.000 0.442 298 C N -0.337 118.715 119.300 -0.413 0.000 2.413 298 C HA -0.109 4.352 4.460 0.001 0.000 0.277 298 C C 2.626 177.651 174.990 0.059 0.000 1.228 298 C CA 1.307 60.117 59.018 -0.347 0.000 1.731 298 C CB -1.595 25.686 27.740 -0.766 0.000 2.042 298 C HN 0.600 nan 8.230 nan 0.000 0.468 299 L N 0.534 121.763 121.223 0.009 0.000 2.081 299 L HA -0.213 4.128 4.340 0.001 0.000 0.212 299 L C 2.818 179.725 176.870 0.062 0.000 1.080 299 L CA 2.019 56.895 54.840 0.060 0.000 0.754 299 L CB -0.781 41.288 42.059 0.016 0.000 0.893 299 L HN 0.527 nan 8.230 nan 0.000 0.433 300 M N 0.034 119.647 119.600 0.021 0.000 2.059 300 M HA -0.234 4.247 4.480 0.001 0.000 0.259 300 M C 2.175 178.416 176.300 -0.098 0.000 1.072 300 M CA 2.066 57.326 55.300 -0.067 0.000 1.117 300 M CB -0.737 31.788 32.600 -0.127 0.000 1.320 300 M HN 0.089 nan 8.290 nan 0.000 0.408 301 F N -1.632 118.184 119.950 -0.223 0.000 2.583 301 F HA -0.169 4.358 4.527 0.001 0.000 0.297 301 F C 1.123 176.694 175.800 -0.382 0.000 1.131 301 F CA 0.907 58.672 58.000 -0.391 0.000 1.467 301 F CB -0.547 38.007 39.000 -0.744 0.000 1.097 301 F HN 0.291 nan 8.300 nan 0.000 0.586 302 W N -0.294 121.042 121.300 0.060 0.000 3.008 302 W HA 0.240 4.900 4.660 0.001 0.000 0.355 302 W C 0.485 176.987 176.519 -0.029 0.000 1.095 302 W CA -0.409 56.950 57.345 0.023 0.000 1.738 302 W CB 0.046 29.467 29.460 -0.065 0.000 1.091 302 W HN -0.263 nan 8.180 nan 0.000 0.574 303 K N 0.357 120.813 120.400 0.094 0.000 3.096 303 K HA -0.241 4.080 4.320 0.001 0.000 0.266 303 K C 0.416 176.996 176.600 -0.033 0.000 1.043 303 K CA 0.560 56.851 56.287 0.008 0.000 0.758 303 K CB -1.785 30.716 32.500 0.002 0.000 1.260 303 K HN 0.333 nan 8.250 nan 0.000 0.481 304 L N -0.649 120.558 121.223 -0.027 0.000 2.575 304 L HA 0.174 4.515 4.340 0.001 0.000 0.228 304 L C 1.461 178.276 176.870 -0.091 0.000 1.075 304 L CA 0.363 55.129 54.840 -0.124 0.000 0.867 304 L CB -0.006 41.975 42.059 -0.130 0.000 1.097 304 L HN 0.426 nan 8.230 nan 0.000 0.485 305 A N 0.000 122.792 122.820 -0.047 0.000 2.254 305 A HA 0.000 4.321 4.320 0.001 0.000 0.244 305 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 305 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486