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 1dtw_1_B DATA FIRST_RESID 17 DATA SEQUENCE QTQKMNLFQS VTSALDNSLA KDPTAVIFGE DVAFGGVFRC TVGLRDKYGK DATA SEQUENCE DRVFNTPLCE QGIVGFGIGI AVTGATAIAE IQFADYIFPA FDQIVNEAAK DATA SEQUENCE YRYRSGDLFN CGSLTIRSPW GCVGHGALYH SQSPEAFFAH CPGIKVVIPR DATA SEQUENCE SPFQAKGLLL SCIEDKNPCI FFEPKILYRA AAEEVPIEPY NIPLSQAEVI DATA SEQUENCE QEGSDVTLVA WGTQVHVIRE VASMAKEKLG VSCEVIDLRT IIPWDVDTIC DATA SEQUENCE KSVIKTGRLL ISHEAPLTGG FASEISSTVQ EECFLNLEAP ISRVCGYDTP DATA SEQUENCE FPHIFEPFYI PDKWKCYDAL RKMINY 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 176.005 176.000 0.009 0.000 1.003 17 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 17 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 18 T N 1.654 116.213 114.554 0.008 0.000 2.933 18 T HA 0.482 4.832 4.350 -0.000 0.000 0.305 18 T C -1.468 173.242 174.700 0.017 0.000 1.092 18 T CA -0.625 61.485 62.100 0.017 0.000 1.008 18 T CB 2.227 71.101 68.868 0.011 0.000 1.102 18 T HN 0.499 nan 8.240 nan 0.000 0.469 19 Q N 1.583 121.399 119.800 0.026 0.000 2.377 19 Q HA 0.467 4.807 4.340 -0.000 0.000 0.271 19 Q C -1.054 174.959 176.000 0.022 0.000 1.077 19 Q CA -0.934 54.880 55.803 0.018 0.000 0.820 19 Q CB 1.439 30.184 28.738 0.012 0.000 1.347 19 Q HN 0.460 nan 8.270 nan 0.000 0.444 20 K N 2.896 123.303 120.400 0.012 0.000 2.368 20 K HA 0.290 4.609 4.320 -0.000 0.000 0.282 20 K C -0.448 176.151 176.600 -0.002 0.000 1.035 20 K CA 0.534 56.829 56.287 0.013 0.000 0.973 20 K CB 0.687 33.192 32.500 0.007 0.000 0.957 20 K HN 0.530 nan 8.250 nan 0.000 0.474 21 M N 1.693 121.297 119.600 0.006 0.000 2.550 21 M HA 0.228 4.708 4.480 -0.000 0.000 0.292 21 M C -0.478 175.800 176.300 -0.036 0.000 1.221 21 M CA -0.721 54.557 55.300 -0.037 0.000 0.873 21 M CB 2.483 35.065 32.600 -0.031 0.000 1.727 21 M HN 0.569 nan 8.290 nan 0.000 0.459 22 N N 0.189 118.813 118.700 -0.127 0.000 2.463 22 N HA 0.237 4.977 4.740 -0.000 0.000 0.270 22 N C 0.608 176.099 175.510 -0.032 0.000 1.205 22 N CA -0.506 52.496 53.050 -0.080 0.000 0.974 22 N CB 1.316 39.657 38.487 -0.243 0.000 1.197 22 N HN 0.519 nan 8.380 nan 0.000 0.504 23 L N 1.959 123.264 121.223 0.136 0.000 2.012 23 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 23 L C 1.880 178.908 176.870 0.263 0.000 1.073 23 L CA 1.768 56.735 54.840 0.210 0.000 0.748 23 L CB -0.592 41.625 42.059 0.263 0.000 0.891 23 L HN 0.712 nan 8.230 nan 0.000 0.431 24 F N -0.710 119.397 119.950 0.262 0.000 2.269 24 F HA -0.138 4.389 4.527 -0.000 0.000 0.301 24 F C 2.081 177.891 175.800 0.018 0.000 1.082 24 F CA 1.328 59.365 58.000 0.062 0.000 1.360 24 F CB -0.918 37.971 39.000 -0.186 0.000 1.041 24 F HN 0.195 nan 8.300 nan 0.000 0.512 25 Q N 0.892 120.253 119.800 -0.732 0.000 2.137 25 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 25 Q C 2.516 178.394 176.000 -0.203 0.000 0.960 25 Q CA 1.547 57.005 55.803 -0.576 0.000 0.847 25 Q CB -0.205 28.155 28.738 -0.631 0.000 0.915 25 Q HN 0.629 nan 8.270 nan 0.000 0.448 26 S N -0.117 115.517 115.700 -0.111 0.000 2.402 26 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 26 S C 2.040 176.619 174.600 -0.036 0.000 1.021 26 S CA 0.962 59.141 58.200 -0.035 0.000 0.974 26 S CB -0.475 62.738 63.200 0.022 0.000 0.800 26 S HN 0.111 nan 8.310 nan 0.000 0.484 27 V N 2.294 122.213 119.914 0.008 0.000 2.358 27 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 27 V C 2.854 178.928 176.094 -0.033 0.000 1.047 27 V CA 2.230 64.542 62.300 0.019 0.000 1.035 27 V CB -1.427 30.473 31.823 0.129 0.000 0.658 27 V HN 0.592 nan 8.190 nan 0.000 0.452 28 T N -0.764 113.776 114.554 -0.024 0.000 2.788 28 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 28 T C 2.130 176.795 174.700 -0.057 0.000 1.044 28 T CA 1.800 63.880 62.100 -0.033 0.000 1.139 28 T CB -0.302 68.561 68.868 -0.009 0.000 0.867 28 T HN 0.488 nan 8.240 nan 0.000 0.454 29 S N 1.163 116.827 115.700 -0.060 0.000 2.351 29 S HA -0.135 4.335 4.470 -0.000 0.000 0.220 29 S C 2.458 177.005 174.600 -0.089 0.000 1.035 29 S CA 1.505 59.672 58.200 -0.054 0.000 1.031 29 S CB -0.688 62.489 63.200 -0.038 0.000 0.928 29 S HN 0.527 nan 8.310 nan 0.000 0.433 30 A N 1.323 124.064 122.820 -0.132 0.000 1.908 30 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 30 A C 2.260 179.733 177.584 -0.185 0.000 1.181 30 A CA 1.622 53.541 52.037 -0.196 0.000 0.627 30 A CB -0.860 17.979 19.000 -0.268 0.000 0.818 30 A HN 0.602 nan 8.150 nan 0.000 0.445 31 L N -0.725 120.398 121.223 -0.167 0.000 2.141 31 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 31 L C 2.389 179.133 176.870 -0.210 0.000 1.094 31 L CA 1.432 56.161 54.840 -0.184 0.000 0.763 31 L CB -0.465 41.500 42.059 -0.157 0.000 0.908 31 L HN 0.474 nan 8.230 nan 0.000 0.437 32 D N 0.332 120.636 120.400 -0.159 0.000 2.103 32 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 32 D C 1.724 177.950 176.300 -0.124 0.000 0.978 32 D CA 1.029 54.936 54.000 -0.155 0.000 0.829 32 D CB 0.081 40.871 40.800 -0.018 0.000 0.981 32 D HN 0.219 nan 8.370 nan 0.000 0.464 33 N N 0.446 119.096 118.700 -0.085 0.000 2.137 33 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 33 N C 1.973 177.431 175.510 -0.087 0.000 1.017 33 N CA 0.990 54.004 53.050 -0.060 0.000 0.859 33 N CB -0.540 37.904 38.487 -0.072 0.000 1.002 33 N HN 0.085 nan 8.380 nan 0.000 0.428 34 S N 0.679 116.294 115.700 -0.142 0.000 2.355 34 S HA 0.046 4.515 4.470 -0.000 0.000 0.222 34 S C 2.069 176.581 174.600 -0.146 0.000 1.031 34 S CA 0.618 58.731 58.200 -0.145 0.000 0.993 34 S CB -0.238 62.858 63.200 -0.173 0.000 0.859 34 S HN 0.232 nan 8.310 nan 0.000 0.453 35 L N 1.100 122.169 121.223 -0.257 0.000 2.141 35 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 35 L C 2.698 179.524 176.870 -0.073 0.000 1.094 35 L CA 0.967 55.624 54.840 -0.304 0.000 0.763 35 L CB -0.592 40.969 42.059 -0.830 0.000 0.908 35 L HN 0.309 nan 8.230 nan 0.000 0.437 36 A N 0.194 123.013 122.820 -0.001 0.000 1.898 36 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 36 A C 2.342 179.984 177.584 0.096 0.000 1.181 36 A CA 1.521 53.681 52.037 0.205 0.000 0.620 36 A CB -0.209 18.899 19.000 0.180 0.000 0.819 36 A HN 0.317 nan 8.150 nan 0.000 0.442 37 K N -0.761 119.655 120.400 0.027 0.000 2.067 37 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 37 K C -0.089 176.516 176.600 0.008 0.000 1.048 37 K CA 0.913 57.206 56.287 0.011 0.000 0.954 37 K CB -0.093 32.398 32.500 -0.016 0.000 0.737 37 K HN 0.362 nan 8.250 nan 0.000 0.444 38 D N 1.047 121.443 120.400 -0.008 0.000 2.428 38 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 38 D C -2.103 174.206 176.300 0.016 0.000 1.123 38 D CA -2.526 51.470 54.000 -0.006 0.000 0.869 38 D CB 1.544 42.327 40.800 -0.029 0.000 1.032 38 D HN -0.180 nan 8.370 nan 0.000 0.506 39 P HA -0.096 nan 4.420 nan 0.000 0.221 39 P C 1.122 178.451 177.300 0.048 0.000 1.145 39 P CA 0.856 63.986 63.100 0.050 0.000 0.795 39 P CB 0.397 32.121 31.700 0.039 0.000 0.775 40 T N -1.206 113.365 114.554 0.029 0.000 2.937 40 T HA 0.182 4.532 4.350 -0.000 0.000 0.260 40 T C 0.919 175.643 174.700 0.039 0.000 1.051 40 T CA 0.313 62.431 62.100 0.029 0.000 1.141 40 T CB -0.616 68.258 68.868 0.011 0.000 0.879 40 T HN 0.028 nan 8.240 nan 0.000 0.459 41 A N 1.494 124.325 122.820 0.017 0.000 2.587 41 A HA 0.382 4.702 4.320 -0.000 0.000 0.235 41 A C -0.062 177.550 177.584 0.048 0.000 1.044 41 A CA 0.234 52.274 52.037 0.005 0.000 0.754 41 A CB -0.023 18.946 19.000 -0.053 0.000 0.968 41 A HN 0.362 nan 8.150 nan 0.000 0.509 42 V N 4.549 124.515 119.914 0.086 0.000 2.808 42 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 42 V C -0.834 175.326 176.094 0.110 0.000 1.099 42 V CA -0.722 61.687 62.300 0.181 0.000 0.920 42 V CB 1.735 33.770 31.823 0.352 0.000 1.014 42 V HN 0.741 nan 8.190 nan 0.000 0.425 43 I N 7.834 128.398 120.570 -0.009 0.000 2.404 43 I HA 0.679 4.849 4.170 -0.000 0.000 0.293 43 I C -0.788 175.107 176.117 -0.370 0.000 0.992 43 I CA -0.498 60.655 61.300 -0.245 0.000 1.149 43 I CB 1.543 39.419 38.000 -0.208 0.000 1.315 43 I HN 0.726 nan 8.210 nan 0.000 0.446 44 F N 3.332 123.046 119.950 -0.392 0.000 2.668 44 F HA 0.970 5.497 4.527 -0.000 0.000 0.309 44 F C -0.175 175.477 175.800 -0.247 0.000 1.117 44 F CA -0.718 56.946 58.000 -0.560 0.000 0.951 44 F CB 1.466 39.944 39.000 -0.870 0.000 1.323 44 F HN 0.660 nan 8.300 nan 0.000 0.451 45 G N 0.424 109.220 108.800 -0.007 0.000 2.344 45 G HA2 0.339 4.299 3.960 -0.000 0.000 0.282 45 G HA3 0.339 4.299 3.960 -0.000 0.000 0.282 45 G C -2.219 172.714 174.900 0.055 0.000 1.281 45 G CA -0.998 44.126 45.100 0.039 0.000 0.877 45 G HN 0.844 nan 8.290 nan 0.000 0.494 46 E N 0.769 121.012 120.200 0.073 0.000 2.259 46 E HA 0.424 4.774 4.350 -0.000 0.000 0.281 46 E C -0.816 175.839 176.600 0.092 0.000 1.037 46 E CA 0.062 56.507 56.400 0.075 0.000 0.854 46 E CB 0.929 30.680 29.700 0.086 0.000 1.051 46 E HN 0.508 nan 8.360 nan 0.000 0.409 47 D N 1.060 121.506 120.400 0.076 0.000 2.837 47 D HA -0.188 4.452 4.640 -0.000 0.000 0.230 47 D C 0.353 176.820 176.300 0.278 0.000 1.152 47 D CA 0.374 54.447 54.000 0.121 0.000 0.736 47 D CB -1.275 39.592 40.800 0.112 0.000 1.084 47 D HN 0.307 nan 8.370 nan 0.000 0.429 48 V N -0.641 119.373 119.914 0.167 0.000 2.878 48 V HA 0.040 4.160 4.120 -0.000 0.000 0.250 48 V C 2.330 178.512 176.094 0.147 0.000 1.075 48 V CA 1.737 64.107 62.300 0.117 0.000 1.096 48 V CB 0.091 31.911 31.823 -0.005 0.000 0.724 48 V HN 0.530 nan 8.190 nan 0.000 0.467 49 A N 0.929 123.863 122.820 0.189 0.000 1.873 49 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 49 A C 2.005 179.739 177.584 0.249 0.000 1.193 49 A CA 2.271 54.425 52.037 0.196 0.000 0.629 49 A CB -0.932 18.180 19.000 0.187 0.000 0.826 49 A HN 0.799 nan 8.150 nan 0.000 0.447 50 F N -1.537 118.427 119.950 0.023 0.000 2.816 50 F HA 0.409 4.936 4.527 -0.000 0.000 0.302 50 F C 1.179 176.983 175.800 0.007 0.000 1.178 50 F CA 0.656 58.665 58.000 0.016 0.000 1.421 50 F CB -0.069 38.935 39.000 0.006 0.000 1.114 50 F HN 0.395 nan 8.300 nan 0.000 0.573 51 G N -0.097 108.567 108.800 -0.228 0.000 2.336 51 G HA2 0.175 4.135 3.960 -0.000 0.000 0.194 51 G HA3 0.175 4.135 3.960 -0.000 0.000 0.194 51 G C 0.629 175.294 174.900 -0.392 0.000 0.999 51 G CA -0.332 44.538 45.100 -0.384 0.000 0.669 51 G HN 1.541 nan 8.290 nan 0.000 0.482 52 G N -1.836 106.727 108.800 -0.396 0.000 2.662 52 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 52 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 52 G C 0.632 175.440 174.900 -0.153 0.000 1.271 52 G CA 0.003 45.053 45.100 -0.085 0.000 0.816 52 G HN 1.217 nan 8.290 nan 0.000 0.608 53 V N 0.117 120.028 119.914 -0.005 0.000 2.809 53 V HA 0.091 4.211 4.120 -0.000 0.000 0.256 53 V C 1.843 177.602 176.094 -0.559 0.000 1.080 53 V CA 2.326 64.508 62.300 -0.196 0.000 1.102 53 V CB -0.545 31.148 31.823 -0.216 0.000 0.705 53 V HN 0.524 nan 8.190 nan 0.000 0.475 54 F N -0.448 119.338 119.950 -0.274 0.000 2.683 54 F HA 0.399 4.926 4.527 -0.000 0.000 0.306 54 F C 1.094 176.500 175.800 -0.657 0.000 1.102 54 F CA -0.495 57.221 58.000 -0.474 0.000 1.244 54 F CB 0.447 39.055 39.000 -0.653 0.000 1.029 54 F HN -0.083 nan 8.300 nan 0.000 0.545 55 R N -1.943 118.332 120.500 -0.375 0.000 3.872 55 R HA -0.212 4.128 4.340 -0.000 0.000 0.341 55 R C 0.829 177.076 176.300 -0.089 0.000 1.172 55 R CA 0.795 56.682 56.100 -0.356 0.000 0.901 55 R CB -3.208 26.727 30.300 -0.609 0.000 1.422 55 R HN 0.433 nan 8.270 nan 0.000 0.523 56 C N 0.150 119.401 119.300 -0.081 0.000 2.468 56 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 56 C C 2.097 177.089 174.990 0.003 0.000 1.400 56 C CA 1.323 60.353 59.018 0.020 0.000 1.770 56 C CB -0.453 27.268 27.740 -0.031 0.000 1.905 56 C HN 0.711 nan 8.230 nan 0.000 0.519 57 T N -2.646 111.883 114.554 -0.042 0.000 3.266 57 T HA 0.325 4.675 4.350 -0.000 0.000 0.278 57 T C -0.002 174.674 174.700 -0.039 0.000 1.010 57 T CA -0.105 61.971 62.100 -0.040 0.000 0.909 57 T CB -0.441 68.399 68.868 -0.047 0.000 1.122 57 T HN 0.027 nan 8.240 nan 0.000 0.536 58 V N 1.875 121.762 119.914 -0.045 0.000 2.763 58 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 58 V C 1.882 177.980 176.094 0.007 0.000 1.059 58 V CA 1.633 63.902 62.300 -0.052 0.000 1.138 58 V CB 0.093 31.893 31.823 -0.039 0.000 0.940 58 V HN 0.895 nan 8.190 nan 0.000 0.489 59 G N 3.361 112.171 108.800 0.017 0.000 2.562 59 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.241 59 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.241 59 G C 0.893 175.849 174.900 0.094 0.000 1.120 59 G CA 0.757 45.889 45.100 0.052 0.000 0.673 59 G HN 0.633 nan 8.290 nan 0.000 0.519 60 L N 0.184 121.465 121.223 0.096 0.000 2.051 60 L HA -0.190 4.150 4.340 -0.000 0.000 0.214 60 L C 2.893 179.886 176.870 0.204 0.000 1.076 60 L CA 2.367 57.298 54.840 0.151 0.000 0.758 60 L CB -0.535 41.544 42.059 0.035 0.000 0.890 60 L HN 0.464 nan 8.230 nan 0.000 0.433 61 R N -0.030 120.555 120.500 0.142 0.000 2.115 61 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 61 R C 1.669 178.056 176.300 0.145 0.000 1.111 61 R CA 1.561 57.755 56.100 0.157 0.000 0.976 61 R CB -0.048 30.337 30.300 0.141 0.000 0.870 61 R HN 0.363 nan 8.270 nan 0.000 0.445 62 D N 0.200 120.670 120.400 0.117 0.000 2.137 62 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 62 D C 1.610 177.941 176.300 0.052 0.000 0.970 62 D CA 1.021 55.067 54.000 0.077 0.000 0.837 62 D CB 0.009 40.844 40.800 0.058 0.000 0.981 62 D HN 0.198 nan 8.370 nan 0.000 0.475 63 K N -0.728 119.719 120.400 0.078 0.000 2.217 63 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 63 K C 0.985 177.411 176.600 -0.291 0.000 1.051 63 K CA 1.005 57.255 56.287 -0.062 0.000 0.952 63 K CB 0.156 32.679 32.500 0.038 0.000 0.736 63 K HN 0.152 nan 8.250 nan 0.000 0.453 64 Y N -1.149 119.173 120.300 0.037 0.000 2.430 64 Y HA 0.322 4.872 4.550 -0.000 0.000 0.254 64 Y C 0.519 176.454 175.900 0.057 0.000 1.088 64 Y CA 0.192 58.318 58.100 0.044 0.000 1.267 64 Y CB 1.822 40.308 38.460 0.045 0.000 1.204 64 Y HN 0.136 nan 8.280 nan 0.000 0.515 65 G N 0.394 109.305 108.800 0.185 0.000 2.484 65 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 65 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 65 G C -0.067 174.935 174.900 0.170 0.000 1.294 65 G CA -0.788 44.398 45.100 0.143 0.000 0.879 65 G HN 0.069 nan 8.290 nan 0.000 0.646 66 K N -0.284 120.195 120.400 0.132 0.000 2.365 66 K HA 0.004 4.324 4.320 -0.000 0.000 0.199 66 K C 1.406 178.105 176.600 0.165 0.000 1.045 66 K CA 1.406 57.781 56.287 0.146 0.000 0.962 66 K CB 0.113 32.661 32.500 0.081 0.000 0.759 66 K HN 0.593 nan 8.250 nan 0.000 0.469 67 D N -0.424 120.056 120.400 0.133 0.000 2.388 67 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 67 D C 1.084 177.560 176.300 0.294 0.000 1.133 67 D CA -0.038 54.007 54.000 0.074 0.000 0.831 67 D CB 0.356 41.157 40.800 0.001 0.000 0.962 67 D HN -0.007 nan 8.370 nan 0.000 0.502 68 R N -0.367 120.367 120.500 0.391 0.000 2.513 68 R HA 0.238 4.578 4.340 -0.000 0.000 0.245 68 R C -0.378 176.107 176.300 0.308 0.000 0.908 68 R CA 0.136 56.445 56.100 0.349 0.000 1.023 68 R CB 2.059 32.501 30.300 0.238 0.000 1.338 68 R HN -0.011 nan 8.270 nan 0.000 0.575 69 V N 2.766 122.893 119.914 0.354 0.000 2.509 69 V HA 0.407 4.527 4.120 -0.000 0.000 0.289 69 V C -1.041 175.211 176.094 0.263 0.000 1.026 69 V CA -0.869 61.522 62.300 0.151 0.000 0.872 69 V CB 1.144 33.035 31.823 0.112 0.000 1.017 69 V HN 0.197 nan 8.190 nan 0.000 0.436 70 F N 1.523 121.557 119.950 0.140 0.000 2.711 70 F HA 0.707 5.234 4.527 -0.000 0.000 0.313 70 F C -0.605 175.261 175.800 0.109 0.000 1.141 70 F CA -1.194 56.871 58.000 0.110 0.000 0.941 70 F CB 1.333 40.383 39.000 0.083 0.000 1.349 70 F HN 0.208 nan 8.300 nan 0.000 0.464 71 N N 0.806 119.667 118.700 0.268 0.000 2.524 71 N HA 0.488 5.228 4.740 -0.000 0.000 0.283 71 N C -0.321 175.303 175.510 0.190 0.000 1.142 71 N CA -0.061 53.081 53.050 0.154 0.000 0.984 71 N CB 1.684 40.232 38.487 0.102 0.000 1.155 71 N HN 0.900 nan 8.380 nan 0.000 0.467 72 T N -1.812 112.796 114.554 0.091 0.000 2.938 72 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 72 T C -2.420 172.284 174.700 0.005 0.000 1.028 72 T CA -1.674 60.438 62.100 0.021 0.000 1.005 72 T CB 1.125 69.970 68.868 -0.038 0.000 1.157 72 T HN 0.115 nan 8.240 nan 0.000 0.550 73 P HA 0.262 nan 4.420 nan 0.000 0.275 73 P C -0.556 176.746 177.300 0.003 0.000 1.266 73 P CA -0.755 62.338 63.100 -0.012 0.000 0.793 73 P CB 0.350 32.037 31.700 -0.021 0.000 1.074 74 L N 1.681 122.904 121.223 0.000 0.000 2.395 74 L HA 0.264 4.604 4.340 -0.000 0.000 0.268 74 L C -0.842 176.033 176.870 0.009 0.000 1.223 74 L CA 0.034 54.877 54.840 0.004 0.000 1.093 74 L CB -0.858 41.193 42.059 -0.015 0.000 1.349 74 L HN 0.355 nan 8.230 nan 0.000 0.427 75 C N 4.333 123.651 119.300 0.030 0.000 3.102 75 C HA 0.234 4.694 4.460 -0.000 0.000 0.363 75 C C 1.163 176.199 174.990 0.077 0.000 1.048 75 C CA -0.712 58.332 59.018 0.044 0.000 1.330 75 C CB 0.707 28.468 27.740 0.035 0.000 1.771 75 C HN 0.819 nan 8.230 nan 0.000 0.526 76 E N 3.072 123.330 120.200 0.097 0.000 2.153 76 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 76 E C 1.815 178.501 176.600 0.142 0.000 0.988 76 E CA 1.603 58.082 56.400 0.132 0.000 0.811 76 E CB -0.262 29.534 29.700 0.160 0.000 0.746 76 E HN 0.983 nan 8.360 nan 0.000 0.466 77 Q N 0.944 120.823 119.800 0.131 0.000 2.167 77 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 77 Q C 2.185 178.263 176.000 0.130 0.000 0.970 77 Q CA 1.530 57.414 55.803 0.135 0.000 0.855 77 Q CB -0.517 28.294 28.738 0.123 0.000 0.911 77 Q HN 0.257 nan 8.270 nan 0.000 0.438 78 G N 1.737 110.606 108.800 0.116 0.000 2.396 78 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 78 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 78 G C 1.495 176.494 174.900 0.165 0.000 1.166 78 G CA 0.556 45.728 45.100 0.119 0.000 0.793 78 G HN 0.269 nan 8.290 nan 0.000 0.533 79 I N 0.542 121.206 120.570 0.158 0.000 2.151 79 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 79 I C 2.732 179.053 176.117 0.340 0.000 1.080 79 I CA 0.920 62.364 61.300 0.241 0.000 1.339 79 I CB -0.277 37.857 38.000 0.223 0.000 1.039 79 I HN 0.038 nan 8.210 nan 0.000 0.409 80 V N 0.728 120.786 119.914 0.239 0.000 2.379 80 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 80 V C 2.561 178.761 176.094 0.176 0.000 1.044 80 V CA 1.974 64.395 62.300 0.203 0.000 1.036 80 V CB -1.129 30.776 31.823 0.137 0.000 0.664 80 V HN 0.558 nan 8.190 nan 0.000 0.453 81 G N -0.720 108.179 108.800 0.165 0.000 2.440 81 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.218 81 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.218 81 G C 1.574 176.544 174.900 0.117 0.000 1.154 81 G CA 1.020 46.197 45.100 0.129 0.000 0.767 81 G HN 0.477 nan 8.290 nan 0.000 0.552 82 F N 2.316 122.270 119.950 0.007 0.000 2.102 82 F HA 0.010 4.536 4.527 -0.000 0.000 0.298 82 F C 2.591 178.334 175.800 -0.095 0.000 1.105 82 F CA 1.785 59.741 58.000 -0.074 0.000 1.239 82 F CB -0.442 38.474 39.000 -0.140 0.000 0.991 82 F HN 0.118 nan 8.300 nan 0.000 0.474 83 G N 0.677 109.581 108.800 0.173 0.000 2.418 83 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 83 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 83 G C 1.802 176.694 174.900 -0.013 0.000 1.158 83 G CA 1.183 46.412 45.100 0.214 0.000 0.771 83 G HN 0.477 nan 8.290 nan 0.000 0.545 84 I N 1.339 121.888 120.570 -0.035 0.000 2.286 84 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 84 I C 3.048 179.026 176.117 -0.233 0.000 1.115 84 I CA 0.910 62.122 61.300 -0.146 0.000 1.392 84 I CB -0.413 37.529 38.000 -0.097 0.000 1.065 84 I HN 0.256 nan 8.210 nan 0.000 0.418 85 G N 1.301 109.971 108.800 -0.217 0.000 2.421 85 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 85 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 85 G C 1.679 176.411 174.900 -0.279 0.000 1.171 85 G CA 0.684 45.633 45.100 -0.252 0.000 0.775 85 G HN 0.311 nan 8.290 nan 0.000 0.543 86 I N 1.402 121.759 120.570 -0.354 0.000 2.179 86 I HA -0.168 4.001 4.170 -0.000 0.000 0.242 86 I C 3.342 179.367 176.117 -0.154 0.000 1.088 86 I CA 0.960 62.102 61.300 -0.265 0.000 1.357 86 I CB -0.332 37.516 38.000 -0.255 0.000 1.051 86 I HN 0.245 nan 8.210 nan 0.000 0.409 87 A N 0.596 123.330 122.820 -0.143 0.000 1.892 87 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 87 A C 2.436 179.939 177.584 -0.135 0.000 1.188 87 A CA 2.085 54.048 52.037 -0.123 0.000 0.631 87 A CB -1.187 17.730 19.000 -0.139 0.000 0.822 87 A HN 0.259 nan 8.150 nan 0.000 0.447 88 V N -0.392 119.405 119.914 -0.194 0.000 2.453 88 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 88 V C 2.579 178.656 176.094 -0.028 0.000 1.068 88 V CA 2.430 64.649 62.300 -0.134 0.000 1.070 88 V CB -1.054 30.667 31.823 -0.169 0.000 0.664 88 V HN 0.624 nan 8.190 nan 0.000 0.461 89 T N -0.860 113.660 114.554 -0.056 0.000 3.072 89 T HA 0.140 4.489 4.350 -0.000 0.000 0.266 89 T C 1.494 176.182 174.700 -0.020 0.000 1.127 89 T CA 1.199 63.282 62.100 -0.029 0.000 1.107 89 T CB -0.068 68.767 68.868 -0.055 0.000 0.910 89 T HN 0.836 nan 8.240 nan 0.000 0.513 90 G N 0.730 109.512 108.800 -0.029 0.000 2.195 90 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.246 90 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.246 90 G C 0.225 175.109 174.900 -0.027 0.000 0.984 90 G CA -0.070 45.015 45.100 -0.025 0.000 0.633 90 G HN 0.864 nan 8.290 nan 0.000 0.525 91 A N 0.399 123.200 122.820 -0.031 0.000 2.316 91 A HA 0.707 5.027 4.320 -0.000 0.000 0.284 91 A C 0.667 178.241 177.584 -0.016 0.000 1.115 91 A CA 0.777 52.803 52.037 -0.018 0.000 0.812 91 A CB 0.465 19.456 19.000 -0.014 0.000 1.064 91 A HN 0.742 nan 8.150 nan 0.000 0.489 92 T N 2.193 116.743 114.554 -0.006 0.000 2.752 92 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 92 T C 0.273 174.995 174.700 0.037 0.000 0.923 92 T CA 0.679 62.773 62.100 -0.011 0.000 1.112 92 T CB 0.374 69.223 68.868 -0.032 0.000 0.884 92 T HN 0.944 nan 8.240 nan 0.000 0.525 93 A N 4.628 127.478 122.820 0.049 0.000 2.273 93 A HA 0.668 4.988 4.320 -0.000 0.000 0.315 93 A C -0.033 177.560 177.584 0.014 0.000 1.256 93 A CA -0.767 51.381 52.037 0.185 0.000 0.851 93 A CB 0.265 19.414 19.000 0.249 0.000 1.172 93 A HN 0.899 nan 8.150 nan 0.000 0.508 94 I N 3.192 123.666 120.570 -0.159 0.000 2.442 94 I HA 0.377 4.547 4.170 -0.000 0.000 0.279 94 I C 0.698 176.338 176.117 -0.796 0.000 1.081 94 I CA -0.186 60.898 61.300 -0.360 0.000 1.197 94 I CB 1.111 38.940 38.000 -0.284 0.000 1.394 94 I HN 0.664 nan 8.210 nan 0.000 0.488 95 A N 5.333 127.717 122.820 -0.726 0.000 2.340 95 A HA 0.458 4.778 4.320 -0.000 0.000 0.268 95 A C -0.109 177.249 177.584 -0.377 0.000 1.100 95 A CA -0.243 51.316 52.037 -0.797 0.000 0.803 95 A CB 0.803 19.685 19.000 -0.197 0.000 1.043 95 A HN 0.707 nan 8.150 nan 0.000 0.488 96 E N 1.669 121.702 120.200 -0.279 0.000 2.210 96 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 96 E C -1.466 175.141 176.600 0.012 0.000 0.883 96 E CA -0.606 55.732 56.400 -0.104 0.000 0.761 96 E CB 1.002 30.648 29.700 -0.089 0.000 1.156 96 E HN 0.495 nan 8.360 nan 0.000 0.412 97 I N 4.637 125.246 120.570 0.066 0.000 2.354 97 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 97 I C 1.354 177.578 176.117 0.180 0.000 1.007 97 I CA -0.038 61.350 61.300 0.147 0.000 1.167 97 I CB 1.172 39.269 38.000 0.160 0.000 1.320 97 I HN 0.815 nan 8.210 nan 0.000 0.458 98 Q N 4.198 124.139 119.800 0.235 0.000 2.156 98 Q HA -0.150 4.190 4.340 -0.000 0.000 0.211 98 Q C -0.580 175.430 176.000 0.016 0.000 0.995 98 Q CA 2.093 58.030 55.803 0.224 0.000 0.877 98 Q CB 0.248 29.243 28.738 0.429 0.000 0.920 98 Q HN 0.514 nan 8.270 nan 0.000 0.416 99 F N -3.220 116.946 119.950 0.359 0.000 2.569 99 F HA 0.416 4.943 4.527 -0.000 0.000 0.312 99 F C 0.431 176.270 175.800 0.065 0.000 1.109 99 F CA -0.375 57.752 58.000 0.212 0.000 0.919 99 F CB 1.331 40.416 39.000 0.140 0.000 1.211 99 F HN -0.164 nan 8.300 nan 0.000 0.446 100 A N 1.031 123.935 122.820 0.140 0.000 2.019 100 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 100 A C 1.458 178.975 177.584 -0.112 0.000 1.164 100 A CA 2.081 54.145 52.037 0.045 0.000 0.644 100 A CB -0.709 18.207 19.000 -0.140 0.000 0.805 100 A HN 0.853 nan 8.150 nan 0.000 0.449 101 D N -1.515 118.780 120.400 -0.176 0.000 2.264 101 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 101 D C 0.492 176.643 176.300 -0.248 0.000 0.966 101 D CA 1.017 54.854 54.000 -0.272 0.000 0.864 101 D CB -0.322 40.180 40.800 -0.497 0.000 0.933 101 D HN 0.753 nan 8.370 nan 0.000 0.499 102 Y N -0.030 120.332 120.300 0.103 0.000 2.708 102 Y HA 0.352 4.902 4.550 -0.000 0.000 0.287 102 Y C 1.409 177.340 175.900 0.052 0.000 1.145 102 Y CA -0.515 57.650 58.100 0.108 0.000 1.249 102 Y CB 0.251 38.814 38.460 0.172 0.000 1.152 102 Y HN -0.038 nan 8.280 nan 0.000 0.532 103 I N -0.941 119.611 120.570 -0.030 0.000 3.783 103 I HA -0.075 4.095 4.170 -0.000 0.000 0.310 103 I C 1.145 177.319 176.117 0.096 0.000 1.274 103 I CA 0.529 61.849 61.300 0.033 0.000 1.294 103 I CB 0.106 38.146 38.000 0.066 0.000 1.051 103 I HN 0.202 nan 8.210 nan 0.000 0.435 104 F N 1.793 121.918 119.950 0.290 0.000 2.234 104 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 104 F C -0.489 175.437 175.800 0.209 0.000 1.087 104 F CA 0.623 58.739 58.000 0.193 0.000 1.340 104 F CB -1.853 37.137 39.000 -0.016 0.000 1.031 104 F HN 0.155 nan 8.300 nan 0.000 0.500 105 P HA -0.143 nan 4.420 nan 0.000 0.222 105 P C 0.980 178.428 177.300 0.246 0.000 1.147 105 P CA 1.607 64.855 63.100 0.245 0.000 0.790 105 P CB -0.025 31.790 31.700 0.191 0.000 0.780 106 A N -2.686 120.301 122.820 0.278 0.000 2.348 106 A HA 0.121 4.441 4.320 -0.000 0.000 0.224 106 A C 1.546 179.322 177.584 0.320 0.000 1.227 106 A CA -0.322 51.867 52.037 0.253 0.000 0.885 106 A CB -1.372 17.749 19.000 0.202 0.000 0.933 106 A HN 0.029 nan 8.150 nan 0.000 0.506 107 F N 1.424 121.527 119.950 0.256 0.000 2.120 107 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 107 F C 1.875 177.807 175.800 0.220 0.000 1.095 107 F CA 2.255 60.434 58.000 0.299 0.000 1.249 107 F CB -0.098 39.058 39.000 0.261 0.000 0.995 107 F HN 0.442 nan 8.300 nan 0.000 0.480 108 D N -0.789 119.777 120.400 0.278 0.000 2.097 108 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 108 D C 2.097 178.447 176.300 0.084 0.000 0.989 108 D CA 1.365 55.455 54.000 0.150 0.000 0.827 108 D CB -0.212 40.682 40.800 0.158 0.000 0.966 108 D HN 0.187 nan 8.370 nan 0.000 0.456 109 Q N -0.211 119.657 119.800 0.114 0.000 2.181 109 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 109 Q C 2.470 178.512 176.000 0.070 0.000 0.980 109 Q CA 0.871 56.734 55.803 0.099 0.000 0.862 109 Q CB -0.106 28.703 28.738 0.118 0.000 0.905 109 Q HN 0.544 nan 8.270 nan 0.000 0.429 110 I N -0.867 119.727 120.570 0.041 0.000 2.339 110 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 110 I C 2.210 178.297 176.117 -0.050 0.000 1.096 110 I CA 0.536 61.833 61.300 -0.005 0.000 1.408 110 I CB -0.165 37.836 38.000 0.001 0.000 1.092 110 I HN -0.070 nan 8.210 nan 0.000 0.423 111 V N 0.923 120.744 119.914 -0.154 0.000 2.346 111 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 111 V C 1.990 178.048 176.094 -0.059 0.000 1.037 111 V CA 1.711 63.914 62.300 -0.162 0.000 1.029 111 V CB -0.667 30.949 31.823 -0.346 0.000 0.663 111 V HN 0.374 nan 8.190 nan 0.000 0.454 112 N N -0.783 117.901 118.700 -0.026 0.000 2.416 112 N HA -0.045 4.695 4.740 -0.000 0.000 0.177 112 N C 1.698 177.218 175.510 0.017 0.000 1.036 112 N CA 0.720 53.773 53.050 0.004 0.000 0.901 112 N CB 0.119 38.619 38.487 0.022 0.000 0.976 112 N HN 0.475 nan 8.380 nan 0.000 0.444 113 E N 0.349 120.579 120.200 0.051 0.000 2.118 113 E HA 0.246 4.596 4.350 -0.000 0.000 0.203 113 E C 1.864 178.593 176.600 0.215 0.000 0.958 113 E CA 0.441 56.908 56.400 0.110 0.000 0.957 113 E CB -0.950 28.851 29.700 0.168 0.000 1.205 113 E HN 0.056 nan 8.360 nan 0.000 0.494 114 A N 2.004 124.950 122.820 0.210 0.000 1.896 114 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 114 A C 2.324 179.985 177.584 0.127 0.000 1.206 114 A CA 3.133 55.273 52.037 0.172 0.000 0.647 114 A CB -1.026 18.006 19.000 0.054 0.000 0.828 114 A HN 0.306 nan 8.150 nan 0.000 0.455 115 A N -1.358 121.498 122.820 0.060 0.000 2.178 115 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 115 A C 1.776 179.388 177.584 0.047 0.000 1.157 115 A CA 1.644 53.699 52.037 0.030 0.000 0.689 115 A CB -0.256 18.740 19.000 -0.007 0.000 0.787 115 A HN 0.584 nan 8.150 nan 0.000 0.465 116 K N -2.623 117.824 120.400 0.079 0.000 2.469 116 K HA 0.226 4.546 4.320 -0.000 0.000 0.204 116 K C 0.623 177.289 176.600 0.111 0.000 1.047 116 K CA -0.255 56.081 56.287 0.082 0.000 1.072 116 K CB 0.193 32.714 32.500 0.035 0.000 0.863 116 K HN 0.434 nan 8.250 nan 0.000 0.530 117 Y N 1.882 122.224 120.300 0.069 0.000 2.089 117 Y HA -0.197 4.353 4.550 -0.000 0.000 0.282 117 Y C 2.650 178.618 175.900 0.114 0.000 1.139 117 Y CA 1.722 59.870 58.100 0.080 0.000 1.123 117 Y CB 0.161 38.656 38.460 0.058 0.000 0.980 117 Y HN -0.005 nan 8.280 nan 0.000 0.493 118 R N -1.092 119.586 120.500 0.298 0.000 2.082 118 R HA -0.277 4.063 4.340 -0.000 0.000 0.234 118 R C 2.270 178.676 176.300 0.178 0.000 1.136 118 R CA 2.066 58.295 56.100 0.215 0.000 0.935 118 R CB -1.013 29.384 30.300 0.162 0.000 0.842 118 R HN 0.432 nan 8.270 nan 0.000 0.430 119 Y N 1.873 122.204 120.300 0.053 0.000 2.069 119 Y HA -0.331 4.219 4.550 -0.000 0.000 0.278 119 Y C 2.424 178.333 175.900 0.014 0.000 1.175 119 Y CA 2.584 60.699 58.100 0.026 0.000 1.134 119 Y CB -0.232 38.238 38.460 0.017 0.000 0.965 119 Y HN 0.166 nan 8.280 nan 0.000 0.498 120 R N -0.233 120.344 120.500 0.128 0.000 2.280 120 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 120 R C 1.561 177.843 176.300 -0.030 0.000 1.043 120 R CA 1.352 57.459 56.100 0.011 0.000 1.006 120 R CB -0.695 29.612 30.300 0.011 0.000 0.885 120 R HN 0.399 nan 8.270 nan 0.000 0.467 121 S N -0.764 114.945 115.700 0.016 0.000 2.554 121 S HA 0.224 4.694 4.470 -0.000 0.000 0.226 121 S C 1.106 175.711 174.600 0.008 0.000 0.980 121 S CA -0.027 58.220 58.200 0.078 0.000 0.939 121 S CB 0.617 63.980 63.200 0.273 0.000 0.832 121 S HN 0.547 nan 8.310 nan 0.000 0.486 122 G N 1.981 110.741 108.800 -0.066 0.000 2.305 122 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 122 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 122 G C 0.169 175.033 174.900 -0.060 0.000 1.036 122 G CA 0.511 45.553 45.100 -0.097 0.000 0.887 122 G HN 0.893 nan 8.290 nan 0.000 0.505 123 D N -2.402 117.985 120.400 -0.021 0.000 2.907 123 D HA -0.188 4.452 4.640 -0.000 0.000 0.226 123 D C 1.447 177.693 176.300 -0.089 0.000 1.141 123 D CA 1.470 55.458 54.000 -0.020 0.000 0.779 123 D CB -1.237 39.546 40.800 -0.029 0.000 1.095 123 D HN 0.546 nan 8.370 nan 0.000 0.430 124 L N -1.249 119.895 121.223 -0.132 0.000 2.298 124 L HA 0.200 4.540 4.340 -0.000 0.000 0.209 124 L C 0.608 177.015 176.870 -0.772 0.000 1.084 124 L CA 0.686 55.247 54.840 -0.465 0.000 0.816 124 L CB 0.093 41.835 42.059 -0.528 0.000 0.967 124 L HN 0.007 nan 8.230 nan 0.000 0.460 125 F N -0.735 119.267 119.950 0.086 0.000 2.645 125 F HA 0.377 4.904 4.527 -0.000 0.000 0.310 125 F C -0.516 175.404 175.800 0.200 0.000 1.102 125 F CA -1.154 56.928 58.000 0.136 0.000 0.952 125 F CB 1.533 40.667 39.000 0.224 0.000 1.326 125 F HN -0.079 nan 8.300 nan 0.000 0.456 126 N N -1.681 117.195 118.700 0.293 0.000 2.927 126 N HA 0.526 5.265 4.740 -0.000 0.000 0.248 126 N C -1.204 174.234 175.510 -0.120 0.000 1.443 126 N CA -0.967 52.170 53.050 0.145 0.000 0.870 126 N CB 1.555 40.102 38.487 0.100 0.000 1.444 126 N HN 0.720 nan 8.380 nan 0.000 0.519 127 C N -1.532 117.658 119.300 -0.184 0.000 2.660 127 C HA 0.719 5.179 4.460 -0.000 0.000 0.265 127 C C 1.506 176.430 174.990 -0.110 0.000 1.573 127 C CA -0.149 58.727 59.018 -0.237 0.000 1.751 127 C CB -0.803 26.720 27.740 -0.361 0.000 3.033 127 C HN 0.898 nan 8.230 nan 0.000 0.511 128 G N 1.617 110.378 108.800 -0.064 0.000 2.559 128 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 128 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 128 G C 1.330 176.193 174.900 -0.062 0.000 1.126 128 G CA 1.214 46.285 45.100 -0.048 0.000 0.778 128 G HN 0.855 nan 8.290 nan 0.000 0.543 129 S N -0.569 115.091 115.700 -0.067 0.000 2.618 129 S HA 0.463 4.932 4.470 -0.000 0.000 0.242 129 S C 0.031 174.592 174.600 -0.065 0.000 0.972 129 S CA -0.666 57.495 58.200 -0.065 0.000 1.004 129 S CB 0.151 63.319 63.200 -0.053 0.000 0.778 129 S HN 0.102 nan 8.310 nan 0.000 0.459 130 L N 1.841 123.020 121.223 -0.074 0.000 2.307 130 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 130 L C -0.834 175.981 176.870 -0.092 0.000 1.023 130 L CA 0.363 55.165 54.840 -0.064 0.000 0.810 130 L CB 1.686 43.708 42.059 -0.062 0.000 1.231 130 L HN 0.167 nan 8.230 nan 0.000 0.423 131 T N 6.268 120.758 114.554 -0.107 0.000 2.886 131 T HA 0.615 4.965 4.350 -0.000 0.000 0.292 131 T C -0.544 174.061 174.700 -0.158 0.000 1.012 131 T CA -0.197 61.815 62.100 -0.147 0.000 0.982 131 T CB 1.178 69.939 68.868 -0.178 0.000 1.018 131 T HN 0.442 nan 8.240 nan 0.000 0.451 132 I N 3.320 123.792 120.570 -0.163 0.000 2.382 132 I HA 0.451 4.621 4.170 -0.000 0.000 0.286 132 I C 0.243 176.283 176.117 -0.129 0.000 1.002 132 I CA -0.831 60.375 61.300 -0.157 0.000 1.135 132 I CB 1.427 39.325 38.000 -0.171 0.000 1.288 132 I HN 0.320 nan 8.210 nan 0.000 0.448 133 R N 3.838 124.295 120.500 -0.071 0.000 2.598 133 R HA 0.773 5.113 4.340 -0.000 0.000 0.279 133 R C -0.562 175.769 176.300 0.052 0.000 0.984 133 R CA -0.792 55.333 56.100 0.041 0.000 0.999 133 R CB 2.010 32.354 30.300 0.074 0.000 1.114 133 R HN 0.536 nan 8.270 nan 0.000 0.493 134 S N 1.429 117.203 115.700 0.123 0.000 2.570 134 S HA 0.301 4.771 4.470 -0.000 0.000 0.286 134 S C -2.858 171.844 174.600 0.171 0.000 1.143 134 S CA -1.251 57.054 58.200 0.174 0.000 0.921 134 S CB 1.657 65.028 63.200 0.286 0.000 1.108 134 S HN 0.256 nan 8.310 nan 0.000 0.456 135 P HA 0.219 nan 4.420 nan 0.000 0.264 135 P C -1.328 175.962 177.300 -0.016 0.000 1.193 135 P CA 0.253 63.266 63.100 -0.146 0.000 0.763 135 P CB 0.204 31.624 31.700 -0.466 0.000 0.810 136 W N 3.641 124.770 121.300 -0.285 0.000 2.929 136 W HA 0.606 5.266 4.660 -0.000 0.000 0.345 136 W C 0.157 176.513 176.519 -0.273 0.000 1.151 136 W CA 0.526 57.680 57.345 -0.319 0.000 1.111 136 W CB 1.575 30.825 29.460 -0.350 0.000 1.449 136 W HN 0.813 nan 8.180 nan 0.000 0.572 137 G N 0.724 108.778 108.800 -1.243 0.000 2.915 137 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.337 137 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.337 137 G C -0.023 174.480 174.900 -0.662 0.000 1.477 137 G CA -0.438 43.904 45.100 -1.263 0.000 0.916 137 G HN 1.648 nan 8.290 nan 0.000 0.550 138 C N -0.378 118.562 119.300 -0.599 0.000 2.563 138 C HA 0.918 5.378 4.460 -0.000 0.000 0.358 138 C C 1.242 176.116 174.990 -0.194 0.000 1.336 138 C CA 0.246 58.989 59.018 -0.460 0.000 2.454 138 C CB 0.242 27.727 27.740 -0.425 0.000 2.448 138 C HN 2.171 nan 8.230 nan 0.000 0.670 139 V N -0.577 119.281 119.914 -0.093 0.000 3.076 139 V HA 0.821 4.941 4.120 -0.000 0.000 0.311 139 V C 1.285 177.364 176.094 -0.026 0.000 1.346 139 V CA -0.074 62.223 62.300 -0.006 0.000 1.056 139 V CB 0.367 32.245 31.823 0.091 0.000 1.093 139 V HN 1.332 nan 8.190 nan 0.000 0.468 140 G N -0.133 108.637 108.800 -0.050 0.000 2.764 140 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 140 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 140 G C 0.657 175.202 174.900 -0.593 0.000 1.259 140 G CA 1.733 46.633 45.100 -0.333 0.000 0.793 140 G HN 1.082 nan 8.290 nan 0.000 0.633 141 H N -0.449 118.715 119.070 0.156 0.000 2.514 141 H HA 0.363 4.919 4.556 -0.000 0.000 0.226 141 H C 1.372 176.848 175.328 0.247 0.000 1.421 141 H CA 0.052 56.233 56.048 0.221 0.000 1.394 141 H CB 0.342 30.258 29.762 0.257 0.000 1.701 141 H HN 0.349 nan 8.280 nan 0.000 0.515 142 G N 0.838 109.796 108.800 0.264 0.000 2.484 142 G HA2 0.150 4.110 3.960 -0.000 0.000 0.218 142 G HA3 0.150 4.110 3.960 -0.000 0.000 0.218 142 G C 1.012 176.065 174.900 0.254 0.000 1.130 142 G CA 0.708 45.958 45.100 0.250 0.000 0.784 142 G HN 0.803 nan 8.290 nan 0.000 0.543 143 A N -0.767 122.229 122.820 0.293 0.000 5.457 143 A HA -0.219 4.101 4.320 -0.000 0.000 0.283 143 A C 1.355 178.998 177.584 0.099 0.000 2.087 143 A CA 1.476 53.667 52.037 0.256 0.000 0.716 143 A CB -1.433 17.679 19.000 0.188 0.000 1.174 143 A HN 0.655 nan 8.150 nan 0.000 0.356 144 L N -1.657 119.492 121.223 -0.123 0.000 2.270 144 L HA 0.184 4.524 4.340 -0.000 0.000 0.210 144 L C 1.456 177.850 176.870 -0.793 0.000 1.104 144 L CA 1.986 56.523 54.840 -0.505 0.000 0.804 144 L CB -0.344 41.195 42.059 -0.867 0.000 0.937 144 L HN 0.603 nan 8.230 nan 0.000 0.450 145 Y N -1.673 118.468 120.300 -0.266 0.000 2.699 145 Y HA 0.349 4.899 4.550 -0.000 0.000 0.282 145 Y C 0.555 175.705 175.900 -1.249 0.000 1.058 145 Y CA -0.341 57.379 58.100 -0.634 0.000 1.194 145 Y CB -0.050 38.099 38.460 -0.519 0.000 1.193 145 Y HN 0.152 nan 8.280 nan 0.000 0.562 146 H N -2.353 116.610 119.070 -0.177 0.000 3.514 146 H HA 0.255 4.811 4.556 -0.000 0.000 0.268 146 H C 0.511 175.784 175.328 -0.091 0.000 1.134 146 H CA -0.117 55.878 56.048 -0.088 0.000 1.071 146 H CB 0.527 30.229 29.762 -0.099 0.000 2.519 146 H HN 0.196 nan 8.280 nan 0.000 0.792 147 S N -0.254 115.282 115.700 -0.272 0.000 2.651 147 S HA 0.072 4.542 4.470 -0.000 0.000 0.259 147 S C 0.840 174.988 174.600 -0.754 0.000 1.073 147 S CA -0.321 57.503 58.200 -0.627 0.000 1.090 147 S CB 1.485 64.013 63.200 -1.120 0.000 1.042 147 S HN 0.212 nan 8.310 nan 0.000 0.581 148 Q N 1.676 121.186 119.800 -0.483 0.000 2.469 148 Q HA 0.196 4.536 4.340 -0.000 0.000 0.279 148 Q C -0.612 175.099 176.000 -0.481 0.000 1.097 148 Q CA 0.493 56.090 55.803 -0.344 0.000 0.951 148 Q CB 0.276 28.962 28.738 -0.088 0.000 1.297 148 Q HN 0.109 nan 8.270 nan 0.000 0.465 149 S N 2.309 117.815 115.700 -0.324 0.000 2.130 149 S HA 0.209 4.679 4.470 -0.000 0.000 0.165 149 S C -2.107 172.565 174.600 0.120 0.000 1.677 149 S CA -1.001 57.009 58.200 -0.318 0.000 1.227 149 S CB 0.992 64.039 63.200 -0.255 0.000 1.115 149 S HN 0.444 nan 8.310 nan 0.000 0.452 150 P HA -0.138 nan 4.420 nan 0.000 0.228 150 P C 1.137 178.816 177.300 0.633 0.000 1.151 150 P CA 0.638 64.069 63.100 0.551 0.000 0.770 150 P CB 0.019 32.044 31.700 0.542 0.000 0.786 151 E N 0.675 121.200 120.200 0.542 0.000 2.149 151 E HA -0.329 4.021 4.350 -0.000 0.000 0.215 151 E C 1.995 178.762 176.600 0.278 0.000 1.055 151 E CA 1.818 58.512 56.400 0.490 0.000 0.870 151 E CB -1.573 28.272 29.700 0.242 0.000 0.764 151 E HN 0.207 nan 8.360 nan 0.000 0.463 152 A N 0.573 123.468 122.820 0.125 0.000 1.940 152 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 152 A C 2.060 179.686 177.584 0.070 0.000 1.176 152 A CA 1.485 53.556 52.037 0.057 0.000 0.631 152 A CB -0.949 18.006 19.000 -0.075 0.000 0.814 152 A HN 0.324 nan 8.150 nan 0.000 0.446 153 F N -1.255 118.779 119.950 0.139 0.000 2.126 153 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 153 F C 1.954 177.797 175.800 0.071 0.000 1.096 153 F CA 1.491 59.516 58.000 0.041 0.000 1.255 153 F CB -0.468 38.448 39.000 -0.140 0.000 0.997 153 F HN 0.244 nan 8.300 nan 0.000 0.479 154 F N -0.573 119.712 119.950 0.559 0.000 2.661 154 F HA 0.042 4.568 4.527 -0.000 0.000 0.298 154 F C 2.265 178.179 175.800 0.190 0.000 1.137 154 F CA 0.433 58.632 58.000 0.331 0.000 1.454 154 F CB -0.759 38.378 39.000 0.229 0.000 1.103 154 F HN -0.092 nan 8.300 nan 0.000 0.577 155 A N -0.752 122.249 122.820 0.303 0.000 2.015 155 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 155 A C 1.530 179.302 177.584 0.313 0.000 1.163 155 A CA 1.471 53.645 52.037 0.228 0.000 0.646 155 A CB -0.955 18.190 19.000 0.241 0.000 0.806 155 A HN 0.442 nan 8.150 nan 0.000 0.448 156 H N -1.509 117.685 119.070 0.206 0.000 2.592 156 H HA 0.266 4.822 4.556 -0.000 0.000 0.291 156 H C -0.454 174.959 175.328 0.143 0.000 1.052 156 H CA -0.673 55.477 56.048 0.171 0.000 1.175 156 H CB -0.641 29.221 29.762 0.167 0.000 1.378 156 H HN 0.296 nan 8.280 nan 0.000 0.576 157 C N 2.637 121.991 119.300 0.091 0.000 2.437 157 C HA 0.415 4.875 4.460 -0.000 0.000 0.307 157 C C -2.628 172.361 174.990 -0.003 0.000 1.093 157 C CA -2.081 56.937 59.018 -0.001 0.000 1.463 157 C CB -0.613 27.156 27.740 0.049 0.000 1.926 157 C HN 0.352 nan 8.230 nan 0.000 0.420 158 P HA 0.334 nan 4.420 nan 0.000 0.264 158 P C 0.878 178.148 177.300 -0.051 0.000 1.193 158 P CA 1.836 64.906 63.100 -0.051 0.000 0.763 158 P CB 0.574 32.211 31.700 -0.105 0.000 0.810 159 G N 2.319 111.102 108.800 -0.028 0.000 2.352 159 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.204 159 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.204 159 G C 0.086 174.980 174.900 -0.010 0.000 1.004 159 G CA 0.108 45.201 45.100 -0.012 0.000 0.648 159 G HN 0.612 nan 8.290 nan 0.000 0.491 160 I N -1.319 119.241 120.570 -0.017 0.000 2.750 160 I HA 0.862 5.032 4.170 -0.000 0.000 0.308 160 I C -0.351 175.734 176.117 -0.053 0.000 1.016 160 I CA -1.344 59.929 61.300 -0.046 0.000 1.098 160 I CB 1.852 39.813 38.000 -0.064 0.000 1.279 160 I HN -0.100 nan 8.210 nan 0.000 0.454 161 K N 2.952 123.298 120.400 -0.090 0.000 2.203 161 K HA 0.737 5.057 4.320 -0.000 0.000 0.251 161 K C -1.427 175.076 176.600 -0.162 0.000 0.944 161 K CA -0.927 55.301 56.287 -0.098 0.000 0.829 161 K CB 2.829 35.278 32.500 -0.086 0.000 1.125 161 K HN 0.455 nan 8.250 nan 0.000 0.430 162 V N 2.646 122.450 119.914 -0.183 0.000 2.443 162 V HA 0.304 4.423 4.120 -0.000 0.000 0.293 162 V C -0.721 175.208 176.094 -0.275 0.000 1.021 162 V CA -0.916 61.220 62.300 -0.273 0.000 0.848 162 V CB 1.623 33.293 31.823 -0.255 0.000 0.998 162 V HN 0.455 nan 8.190 nan 0.000 0.424 163 V N 6.271 126.030 119.914 -0.259 0.000 2.495 163 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 163 V C -0.373 175.509 176.094 -0.353 0.000 1.031 163 V CA -0.501 61.681 62.300 -0.197 0.000 0.871 163 V CB 2.098 33.936 31.823 0.024 0.000 0.988 163 V HN 0.715 nan 8.190 nan 0.000 0.432 164 I N 6.672 127.014 120.570 -0.380 0.000 2.478 164 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 164 I C -2.533 173.391 176.117 -0.322 0.000 1.042 164 I CA -1.713 59.272 61.300 -0.527 0.000 1.067 164 I CB 2.915 40.517 38.000 -0.664 0.000 1.233 164 I HN 0.453 nan 8.210 nan 0.000 0.431 165 P HA 0.366 nan 4.420 nan 0.000 0.283 165 P C -0.620 176.646 177.300 -0.056 0.000 1.271 165 P CA -0.666 62.373 63.100 -0.102 0.000 0.841 165 P CB 1.514 33.203 31.700 -0.018 0.000 1.122 166 R N -0.612 119.907 120.500 0.031 0.000 2.509 166 R HA 0.396 4.736 4.340 -0.000 0.000 0.297 166 R C -0.069 176.361 176.300 0.216 0.000 0.951 166 R CA -0.282 55.857 56.100 0.065 0.000 1.103 166 R CB 0.078 30.339 30.300 -0.065 0.000 1.283 166 R HN 0.532 nan 8.270 nan 0.000 0.534 167 S N -1.703 114.108 115.700 0.184 0.000 2.611 167 S HA 0.309 4.779 4.470 -0.000 0.000 0.270 167 S C -2.669 172.045 174.600 0.190 0.000 1.131 167 S CA -1.162 57.165 58.200 0.210 0.000 0.826 167 S CB 1.963 65.308 63.200 0.242 0.000 1.095 167 S HN -0.204 nan 8.310 nan 0.000 0.461 168 P HA -0.078 nan 4.420 nan 0.000 0.216 168 P C 1.160 178.583 177.300 0.205 0.000 1.154 168 P CA 1.229 64.427 63.100 0.164 0.000 0.865 168 P CB -0.100 31.680 31.700 0.133 0.000 0.789 169 F N 0.277 120.303 119.950 0.127 0.000 2.113 169 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 169 F C 2.264 178.188 175.800 0.206 0.000 1.103 169 F CA 1.525 59.636 58.000 0.185 0.000 1.248 169 F CB -0.658 38.420 39.000 0.131 0.000 0.999 169 F HN -0.183 nan 8.300 nan 0.000 0.475 170 Q N 0.539 120.502 119.800 0.273 0.000 2.124 170 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 170 Q C 2.494 178.532 176.000 0.063 0.000 0.977 170 Q CA 1.378 57.273 55.803 0.153 0.000 0.850 170 Q CB -1.051 27.799 28.738 0.187 0.000 0.901 170 Q HN 0.544 nan 8.270 nan 0.000 0.429 171 A N 1.729 124.616 122.820 0.112 0.000 1.851 171 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 171 A C 2.167 179.750 177.584 -0.001 0.000 1.195 171 A CA 2.085 54.239 52.037 0.194 0.000 0.622 171 A CB -0.587 18.533 19.000 0.200 0.000 0.831 171 A HN 0.334 nan 8.150 nan 0.000 0.444 172 K N -0.789 119.522 120.400 -0.148 0.000 2.057 172 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 172 K C 2.001 178.197 176.600 -0.673 0.000 1.049 172 K CA 1.524 57.585 56.287 -0.377 0.000 0.931 172 K CB -0.549 31.744 32.500 -0.344 0.000 0.714 172 K HN 0.392 nan 8.250 nan 0.000 0.440 173 G N 1.212 109.554 108.800 -0.762 0.000 2.404 173 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 173 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 173 G C 1.486 176.149 174.900 -0.395 0.000 1.174 173 G CA 0.746 45.404 45.100 -0.737 0.000 0.780 173 G HN 0.211 nan 8.290 nan 0.000 0.537 174 L N -0.271 120.809 121.223 -0.239 0.000 2.017 174 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 174 L C 2.687 179.331 176.870 -0.376 0.000 1.073 174 L CA 0.579 55.327 54.840 -0.152 0.000 0.745 174 L CB -0.517 41.596 42.059 0.091 0.000 0.894 174 L HN 0.224 nan 8.230 nan 0.000 0.432 175 L N 0.037 120.852 121.223 -0.680 0.000 1.970 175 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 175 L C 2.362 178.860 176.870 -0.621 0.000 1.071 175 L CA 1.827 55.994 54.840 -1.122 0.000 0.751 175 L CB -0.657 40.725 42.059 -1.128 0.000 0.889 175 L HN 0.097 nan 8.230 nan 0.000 0.432 176 L N -1.052 119.878 121.223 -0.487 0.000 2.081 176 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 176 L C 2.513 179.207 176.870 -0.293 0.000 1.080 176 L CA 1.448 56.068 54.840 -0.368 0.000 0.754 176 L CB -0.592 41.242 42.059 -0.375 0.000 0.893 176 L HN 0.299 nan 8.230 nan 0.000 0.433 177 S N -1.271 114.258 115.700 -0.284 0.000 2.368 177 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 177 S C 2.125 176.608 174.600 -0.194 0.000 1.029 177 S CA 1.320 59.401 58.200 -0.198 0.000 0.988 177 S CB -0.302 62.804 63.200 -0.157 0.000 0.838 177 S HN 0.475 nan 8.310 nan 0.000 0.462 178 C N 1.436 120.585 119.300 -0.252 0.000 2.436 178 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 178 C C 2.416 177.278 174.990 -0.214 0.000 1.241 178 C CA 0.414 59.294 59.018 -0.231 0.000 1.721 178 C CB -1.357 26.202 27.740 -0.302 0.000 2.043 178 C HN 0.570 nan 8.230 nan 0.000 0.472 179 I N 0.782 121.199 120.570 -0.255 0.000 2.315 179 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 179 I C 2.160 178.185 176.117 -0.153 0.000 1.125 179 I CA 1.774 62.949 61.300 -0.208 0.000 1.392 179 I CB -0.553 37.309 38.000 -0.229 0.000 1.065 179 I HN 0.551 nan 8.210 nan 0.000 0.424 180 E N -0.241 119.871 120.200 -0.147 0.000 2.452 180 E HA 0.002 4.352 4.350 -0.000 0.000 0.197 180 E C 0.343 176.888 176.600 -0.092 0.000 1.022 180 E CA -0.193 56.141 56.400 -0.110 0.000 0.890 180 E CB 0.083 29.720 29.700 -0.105 0.000 0.918 180 E HN 0.345 nan 8.360 nan 0.000 0.496 181 D N 1.147 121.486 120.400 -0.100 0.000 2.400 181 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 181 D C 0.411 176.671 176.300 -0.068 0.000 1.157 181 D CA 0.230 54.181 54.000 -0.080 0.000 0.889 181 D CB 0.701 41.450 40.800 -0.086 0.000 1.199 181 D HN -0.279 nan 8.370 nan 0.000 0.436 182 K N 2.526 122.895 120.400 -0.051 0.000 2.708 182 K HA 0.218 4.537 4.320 -0.000 0.000 0.219 182 K C -0.633 175.947 176.600 -0.033 0.000 1.068 182 K CA -0.160 56.103 56.287 -0.040 0.000 1.212 182 K CB -0.582 31.901 32.500 -0.029 0.000 0.978 182 K HN 0.351 nan 8.250 nan 0.000 0.475 183 N N 0.801 119.474 118.700 -0.045 0.000 2.287 183 N HA 0.269 5.009 4.740 -0.000 0.000 0.289 183 N C -3.004 172.470 175.510 -0.060 0.000 1.066 183 N CA -1.643 51.384 53.050 -0.038 0.000 0.841 183 N CB 2.344 40.811 38.487 -0.032 0.000 1.599 183 N HN -0.200 nan 8.380 nan 0.000 0.476 184 P HA 0.053 nan 4.420 nan 0.000 0.260 184 P C -0.549 176.685 177.300 -0.109 0.000 1.185 184 P CA 0.142 63.193 63.100 -0.081 0.000 0.763 184 P CB 0.238 31.901 31.700 -0.062 0.000 0.776 185 C N 5.201 124.418 119.300 -0.137 0.000 2.455 185 C HA 0.520 4.980 4.460 -0.000 0.000 0.320 185 C C 0.301 175.157 174.990 -0.224 0.000 1.226 185 C CA -0.523 58.395 59.018 -0.167 0.000 1.569 185 C CB 0.678 28.331 27.740 -0.144 0.000 2.200 185 C HN 0.497 nan 8.230 nan 0.000 0.491 186 I N 2.953 123.331 120.570 -0.320 0.000 2.339 186 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 186 I C -0.718 175.122 176.117 -0.461 0.000 0.994 186 I CA -0.150 60.851 61.300 -0.499 0.000 1.191 186 I CB 0.930 38.431 38.000 -0.831 0.000 1.343 186 I HN 0.516 nan 8.210 nan 0.000 0.458 187 F N 7.649 127.283 119.950 -0.528 0.000 2.347 187 F HA 0.477 5.004 4.527 -0.000 0.000 0.366 187 F C -0.930 174.683 175.800 -0.312 0.000 1.107 187 F CA -0.766 57.000 58.000 -0.389 0.000 1.058 187 F CB 0.604 39.454 39.000 -0.250 0.000 1.236 187 F HN 0.188 nan 8.300 nan 0.000 0.456 188 F N 4.630 124.208 119.950 -0.620 0.000 2.404 188 F HA 0.285 4.812 4.527 -0.000 0.000 0.358 188 F C 0.290 175.650 175.800 -0.732 0.000 1.120 188 F CA -0.674 56.992 58.000 -0.557 0.000 1.144 188 F CB 0.860 39.453 39.000 -0.679 0.000 1.133 188 F HN 0.371 nan 8.300 nan 0.000 0.495 189 E N 5.777 125.843 120.200 -0.224 0.000 2.055 189 E HA 0.218 4.568 4.350 -0.000 0.000 0.274 189 E C -2.413 174.036 176.600 -0.253 0.000 0.949 189 E CA -2.176 54.043 56.400 -0.301 0.000 0.775 189 E CB 0.939 30.564 29.700 -0.125 0.000 1.097 189 E HN 0.235 nan 8.360 nan 0.000 0.404 190 P HA -0.121 nan 4.420 nan 0.000 0.259 190 P C 0.257 177.284 177.300 -0.455 0.000 1.211 190 P CA 0.339 63.450 63.100 0.017 0.000 0.810 190 P CB 0.256 32.055 31.700 0.165 0.000 0.815 191 K N 3.362 123.432 120.400 -0.550 0.000 2.280 191 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 191 K C 1.457 177.858 176.600 -0.332 0.000 1.047 191 K CA 1.087 56.885 56.287 -0.815 0.000 0.942 191 K CB -0.614 31.579 32.500 -0.512 0.000 0.739 191 K HN 0.227 nan 8.250 nan 0.000 0.457 192 I N 1.627 122.096 120.570 -0.169 0.000 2.756 192 I HA -0.080 4.090 4.170 -0.000 0.000 0.262 192 I C 1.498 177.610 176.117 -0.009 0.000 1.225 192 I CA 0.853 62.131 61.300 -0.038 0.000 1.472 192 I CB -0.009 37.975 38.000 -0.025 0.000 1.094 192 I HN 0.199 nan 8.210 nan 0.000 0.454 193 L N -1.699 119.484 121.223 -0.066 0.000 2.585 193 L HA -0.000 4.340 4.340 -0.000 0.000 0.226 193 L C 1.991 178.926 176.870 0.109 0.000 1.113 193 L CA 0.134 54.979 54.840 0.008 0.000 0.876 193 L CB -0.559 41.508 42.059 0.014 0.000 1.072 193 L HN 0.199 nan 8.230 nan 0.000 0.468 194 Y N 0.682 121.048 120.300 0.109 0.000 2.181 194 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 194 Y C 2.123 178.217 175.900 0.323 0.000 1.179 194 Y CA 0.952 59.176 58.100 0.207 0.000 1.179 194 Y CB 0.089 38.644 38.460 0.159 0.000 0.973 194 Y HN 0.122 nan 8.280 nan 0.000 0.519 195 R N -0.787 119.943 120.500 0.384 0.000 2.596 195 R HA 0.319 4.659 4.340 -0.000 0.000 0.369 195 R C 0.585 176.991 176.300 0.177 0.000 1.042 195 R CA 0.044 56.327 56.100 0.305 0.000 1.120 195 R CB 0.590 31.043 30.300 0.256 0.000 1.353 195 R HN 0.065 nan 8.270 nan 0.000 0.564 196 A N 1.462 124.363 122.820 0.135 0.000 2.398 196 A HA 0.566 4.886 4.320 -0.000 0.000 0.264 196 A C 0.402 178.016 177.584 0.049 0.000 1.564 196 A CA -0.087 51.987 52.037 0.062 0.000 0.828 196 A CB -0.241 18.766 19.000 0.011 0.000 1.444 196 A HN 0.306 nan 8.150 nan 0.000 0.565 197 A N -1.265 121.558 122.820 0.005 0.000 2.546 197 A HA 0.488 4.808 4.320 -0.000 0.000 0.243 197 A C 0.809 178.408 177.584 0.024 0.000 1.063 197 A CA 0.352 52.391 52.037 0.004 0.000 0.757 197 A CB -0.884 18.099 19.000 -0.029 0.000 0.991 197 A HN 1.867 nan 8.150 nan 0.000 0.503 198 A N 2.038 124.874 122.820 0.027 0.000 2.336 198 A HA 0.737 5.057 4.320 -0.000 0.000 0.278 198 A C 0.329 177.934 177.584 0.034 0.000 1.371 198 A CA 0.379 52.434 52.037 0.030 0.000 0.842 198 A CB 0.193 19.203 19.000 0.018 0.000 1.363 198 A HN 1.518 nan 8.150 nan 0.000 0.517 199 E N -1.475 118.748 120.200 0.039 0.000 2.412 199 E HA 0.124 4.474 4.350 -0.000 0.000 0.283 199 E C -1.629 175.005 176.600 0.056 0.000 1.160 199 E CA -0.812 55.613 56.400 0.042 0.000 0.918 199 E CB 0.039 29.775 29.700 0.061 0.000 1.194 199 E HN 0.429 nan 8.360 nan 0.000 0.428 200 E N 1.154 121.373 120.200 0.032 0.000 2.417 200 E HA 0.230 4.580 4.350 -0.000 0.000 0.261 200 E C -0.553 176.121 176.600 0.124 0.000 1.000 200 E CA 0.150 56.575 56.400 0.041 0.000 0.919 200 E CB 1.492 31.190 29.700 -0.004 0.000 0.955 200 E HN 0.323 nan 8.360 nan 0.000 0.455 201 V N 5.992 125.994 119.914 0.147 0.000 2.623 201 V HA 0.204 4.324 4.120 -0.000 0.000 0.304 201 V C -2.327 173.858 176.094 0.152 0.000 1.054 201 V CA -2.186 60.263 62.300 0.248 0.000 0.882 201 V CB 2.115 34.075 31.823 0.228 0.000 1.002 201 V HN 0.489 nan 8.190 nan 0.000 0.424 202 P HA 0.059 nan 4.420 nan 0.000 0.261 202 P C 0.939 178.310 177.300 0.119 0.000 1.173 202 P CA 0.198 63.318 63.100 0.033 0.000 0.760 202 P CB 0.457 32.046 31.700 -0.186 0.000 0.783 203 I N 1.792 122.405 120.570 0.072 0.000 2.394 203 I HA -0.096 4.073 4.170 -0.000 0.000 0.251 203 I C 1.114 177.274 176.117 0.072 0.000 1.136 203 I CA 1.537 62.875 61.300 0.063 0.000 1.425 203 I CB -0.876 37.147 38.000 0.038 0.000 1.079 203 I HN 0.460 nan 8.210 nan 0.000 0.425 204 E N 0.286 120.537 120.200 0.086 0.000 2.254 204 E HA 0.289 4.639 4.350 -0.000 0.000 0.261 204 E C -2.256 174.424 176.600 0.133 0.000 1.051 204 E CA -1.999 54.450 56.400 0.081 0.000 0.902 204 E CB 0.421 30.157 29.700 0.059 0.000 1.168 204 E HN -0.047 nan 8.360 nan 0.000 0.423 205 P HA -0.060 nan 4.420 nan 0.000 0.267 205 P C -1.388 176.000 177.300 0.146 0.000 1.195 205 P CA 0.728 63.843 63.100 0.024 0.000 0.773 205 P CB 0.109 31.800 31.700 -0.015 0.000 0.837 206 Y N -1.574 118.668 120.300 -0.096 0.000 2.527 206 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 206 Y C -1.682 174.139 175.900 -0.132 0.000 1.216 206 Y CA -1.198 56.844 58.100 -0.097 0.000 1.152 206 Y CB 0.328 38.732 38.460 -0.093 0.000 1.342 206 Y HN 0.190 nan 8.280 nan 0.000 0.465 207 N N 2.365 121.062 118.700 -0.006 0.000 2.402 207 N HA 0.802 5.542 4.740 -0.000 0.000 0.294 207 N C -1.601 173.905 175.510 -0.006 0.000 1.203 207 N CA -0.760 52.226 53.050 -0.106 0.000 0.838 207 N CB 2.320 40.758 38.487 -0.082 0.000 1.306 207 N HN 0.719 nan 8.380 nan 0.000 0.510 208 I N 0.965 121.502 120.570 -0.054 0.000 2.534 208 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 208 I C -2.418 173.692 176.117 -0.012 0.000 1.077 208 I CA -2.136 59.168 61.300 0.007 0.000 1.051 208 I CB 2.381 40.387 38.000 0.011 0.000 1.234 208 I HN 0.233 nan 8.210 nan 0.000 0.425 209 P HA 0.045 nan 4.420 nan 0.000 0.263 209 P C -0.708 176.588 177.300 -0.007 0.000 1.175 209 P CA 0.256 63.355 63.100 -0.002 0.000 0.761 209 P CB 0.411 32.118 31.700 0.012 0.000 0.794 210 L N 2.212 123.421 121.223 -0.022 0.000 2.399 210 L HA 0.214 4.554 4.340 -0.000 0.000 0.266 210 L C 0.905 177.768 176.870 -0.012 0.000 1.114 210 L CA -0.293 54.532 54.840 -0.025 0.000 0.804 210 L CB 0.457 42.490 42.059 -0.043 0.000 1.146 210 L HN 0.481 nan 8.230 nan 0.000 0.451 211 S N 1.018 116.715 115.700 -0.004 0.000 3.672 211 S HA -0.137 4.333 4.470 -0.000 0.000 0.319 211 S C -0.361 174.252 174.600 0.022 0.000 1.151 211 S CA 0.443 58.651 58.200 0.013 0.000 0.911 211 S CB -1.025 62.174 63.200 -0.002 0.000 0.939 211 S HN 0.636 nan 8.310 nan 0.000 0.524 212 Q N -0.053 119.766 119.800 0.032 0.000 2.303 212 Q HA 0.671 5.011 4.340 -0.000 0.000 0.267 212 Q C -0.057 175.980 176.000 0.063 0.000 1.011 212 Q CA 0.026 55.853 55.803 0.041 0.000 0.740 212 Q CB 1.891 30.649 28.738 0.032 0.000 1.250 212 Q HN 0.490 nan 8.270 nan 0.000 0.458 213 A N 2.329 125.200 122.820 0.085 0.000 2.366 213 A HA 0.339 4.659 4.320 -0.000 0.000 0.249 213 A C -0.053 177.582 177.584 0.085 0.000 1.084 213 A CA -0.066 52.035 52.037 0.107 0.000 0.794 213 A CB 0.511 19.598 19.000 0.146 0.000 1.034 213 A HN 0.675 nan 8.150 nan 0.000 0.491 214 E N 1.371 121.623 120.200 0.087 0.000 2.191 214 E HA 0.487 4.837 4.350 -0.000 0.000 0.263 214 E C -1.611 175.028 176.600 0.066 0.000 0.881 214 E CA -0.603 55.841 56.400 0.072 0.000 0.757 214 E CB 1.480 31.225 29.700 0.075 0.000 1.147 214 E HN 0.382 nan 8.360 nan 0.000 0.414 215 V N 7.107 127.054 119.914 0.055 0.000 2.408 215 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 215 V C 0.845 176.960 176.094 0.036 0.000 1.047 215 V CA 0.023 62.351 62.300 0.046 0.000 0.937 215 V CB 0.747 32.594 31.823 0.040 0.000 0.999 215 V HN 0.708 nan 8.190 nan 0.000 0.472 216 I N 3.517 124.105 120.570 0.030 0.000 3.976 216 I HA 0.318 4.488 4.170 -0.000 0.000 0.337 216 I C 0.518 176.644 176.117 0.016 0.000 1.359 216 I CA 0.280 61.593 61.300 0.022 0.000 1.098 216 I CB 0.205 38.218 38.000 0.021 0.000 1.027 216 I HN 0.734 nan 8.210 nan 0.000 0.394 217 Q N 2.588 122.398 119.800 0.016 0.000 2.597 217 Q HA 0.140 4.480 4.340 -0.000 0.000 0.227 217 Q C -1.043 174.965 176.000 0.014 0.000 0.803 217 Q CA -0.473 55.338 55.803 0.012 0.000 1.030 217 Q CB 1.039 29.783 28.738 0.010 0.000 1.559 217 Q HN 0.394 nan 8.270 nan 0.000 0.481 218 E N 2.032 122.240 120.200 0.014 0.000 2.343 218 E HA 0.712 5.062 4.350 -0.000 0.000 0.269 218 E C -0.269 176.338 176.600 0.012 0.000 1.047 218 E CA -0.327 56.082 56.400 0.015 0.000 0.874 218 E CB 1.537 31.245 29.700 0.014 0.000 1.033 218 E HN 0.562 nan 8.360 nan 0.000 0.409 219 G N -0.055 108.753 108.800 0.012 0.000 2.866 219 G HA2 0.380 4.340 3.960 -0.000 0.000 0.289 219 G HA3 0.380 4.340 3.960 -0.000 0.000 0.289 219 G C -0.128 174.777 174.900 0.010 0.000 1.396 219 G CA -0.223 44.883 45.100 0.010 0.000 0.848 219 G HN 0.559 nan 8.290 nan 0.000 0.515 220 S N -1.978 113.727 115.700 0.008 0.000 2.728 220 S HA 0.193 4.663 4.470 -0.000 0.000 0.257 220 S C 0.252 174.855 174.600 0.004 0.000 1.060 220 S CA 0.349 58.553 58.200 0.007 0.000 1.126 220 S CB 0.683 63.887 63.200 0.007 0.000 1.099 220 S HN 0.310 nan 8.310 nan 0.000 0.617 221 D N 1.456 121.857 120.400 0.003 0.000 2.394 221 D HA 0.332 4.972 4.640 -0.000 0.000 0.226 221 D C 0.300 176.595 176.300 -0.008 0.000 0.990 221 D CA 0.634 54.633 54.000 -0.001 0.000 0.902 221 D CB 0.681 41.480 40.800 -0.001 0.000 1.038 221 D HN 0.341 nan 8.370 nan 0.000 0.499 222 V N 0.063 119.973 119.914 -0.007 0.000 3.087 222 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 222 V C -0.508 175.583 176.094 -0.005 0.000 1.187 222 V CA -0.883 61.409 62.300 -0.013 0.000 0.999 222 V CB 2.381 34.190 31.823 -0.024 0.000 1.049 222 V HN -0.180 nan 8.190 nan 0.000 0.431 223 T N 4.593 119.144 114.554 -0.003 0.000 2.771 223 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 223 T C -0.848 173.855 174.700 0.005 0.000 0.982 223 T CA -0.306 61.800 62.100 0.011 0.000 0.978 223 T CB 1.008 69.892 68.868 0.026 0.000 0.930 223 T HN 0.248 nan 8.240 nan 0.000 0.447 224 L N 4.273 125.500 121.223 0.007 0.000 2.313 224 L HA 0.626 4.966 4.340 -0.000 0.000 0.283 224 L C -0.421 176.457 176.870 0.013 0.000 1.013 224 L CA -0.588 54.248 54.840 -0.007 0.000 0.816 224 L CB 1.646 43.694 42.059 -0.019 0.000 1.236 224 L HN 0.415 nan 8.230 nan 0.000 0.419 225 V N 2.581 122.501 119.914 0.010 0.000 2.540 225 V HA 1.001 5.121 4.120 -0.000 0.000 0.302 225 V C -0.027 176.053 176.094 -0.023 0.000 1.035 225 V CA -0.455 61.880 62.300 0.059 0.000 0.873 225 V CB 1.333 33.240 31.823 0.139 0.000 0.992 225 V HN 0.943 nan 8.190 nan 0.000 0.428 226 A N 3.774 126.594 122.820 -0.001 0.000 2.493 226 A HA 1.025 5.345 4.320 -0.000 0.000 0.300 226 A C -2.201 175.413 177.584 0.050 0.000 1.152 226 A CA -0.520 51.366 52.037 -0.251 0.000 0.643 226 A CB 1.597 20.434 19.000 -0.272 0.000 1.316 226 A HN 1.551 nan 8.150 nan 0.000 0.469 227 W N -2.480 118.848 121.300 0.046 0.000 3.066 227 W HA 0.668 5.328 4.660 -0.000 0.000 0.330 227 W C 0.392 176.911 176.519 0.000 0.000 1.253 227 W CA -0.342 56.992 57.345 -0.019 0.000 1.187 227 W CB 0.082 29.505 29.460 -0.061 0.000 1.434 227 W HN 2.435 nan 8.180 nan 0.000 0.572 228 G N 0.554 109.446 108.800 0.152 0.000 2.528 228 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.262 228 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.262 228 G C 0.647 175.630 174.900 0.139 0.000 1.200 228 G CA 1.078 46.244 45.100 0.110 0.000 0.951 228 G HN 1.151 nan 8.290 nan 0.000 0.566 229 T N 0.585 115.306 114.554 0.279 0.000 2.915 229 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 229 T C 2.242 177.008 174.700 0.111 0.000 1.071 229 T CA 2.069 64.308 62.100 0.232 0.000 1.132 229 T CB -0.190 68.794 68.868 0.192 0.000 0.878 229 T HN 0.539 nan 8.240 nan 0.000 0.479 230 Q N 1.084 120.909 119.800 0.043 0.000 2.197 230 Q HA -0.085 4.255 4.340 -0.000 0.000 0.207 230 Q C 2.190 178.128 176.000 -0.104 0.000 0.984 230 Q CA 1.080 56.844 55.803 -0.066 0.000 0.869 230 Q CB -0.869 27.762 28.738 -0.179 0.000 0.906 230 Q HN 0.410 nan 8.270 nan 0.000 0.426 231 V N 0.430 120.258 119.914 -0.143 0.000 2.287 231 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 231 V C 2.102 178.075 176.094 -0.202 0.000 1.053 231 V CA 2.209 64.392 62.300 -0.194 0.000 1.027 231 V CB -0.827 30.839 31.823 -0.262 0.000 0.646 231 V HN 0.513 nan 8.190 nan 0.000 0.447 232 H N -0.559 118.507 119.070 -0.007 0.000 2.421 232 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 232 H C 2.328 177.627 175.328 -0.048 0.000 1.087 232 H CA 1.745 57.782 56.048 -0.019 0.000 1.330 232 H CB -0.314 29.442 29.762 -0.011 0.000 1.388 232 H HN 0.356 nan 8.280 nan 0.000 0.526 233 V N 2.089 122.019 119.914 0.027 0.000 2.323 233 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 233 V C 2.730 178.783 176.094 -0.069 0.000 1.041 233 V CA 1.615 63.891 62.300 -0.041 0.000 1.025 233 V CB -0.580 31.204 31.823 -0.065 0.000 0.656 233 V HN 0.410 nan 8.190 nan 0.000 0.451 234 I N -0.799 119.727 120.570 -0.073 0.000 2.614 234 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 234 I C 2.534 178.624 176.117 -0.045 0.000 1.189 234 I CA 1.640 62.900 61.300 -0.067 0.000 1.462 234 I CB -0.610 37.346 38.000 -0.073 0.000 1.092 234 I HN 0.161 nan 8.210 nan 0.000 0.442 235 R N 1.259 121.737 120.500 -0.037 0.000 2.092 235 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 235 R C 2.191 178.475 176.300 -0.026 0.000 1.119 235 R CA 1.418 57.508 56.100 -0.017 0.000 0.970 235 R CB -0.167 30.139 30.300 0.010 0.000 0.864 235 R HN 0.391 nan 8.270 nan 0.000 0.440 236 E N 0.383 120.555 120.200 -0.048 0.000 2.046 236 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 236 E C 2.010 178.546 176.600 -0.106 0.000 0.982 236 E CA 1.043 57.389 56.400 -0.090 0.000 0.800 236 E CB -0.115 29.501 29.700 -0.140 0.000 0.756 236 E HN 0.164 nan 8.360 nan 0.000 0.449 237 V N 1.509 121.367 119.914 -0.094 0.000 2.660 237 V HA -0.285 3.835 4.120 -0.000 0.000 0.257 237 V C 2.321 178.430 176.094 0.025 0.000 1.088 237 V CA 1.624 63.903 62.300 -0.035 0.000 1.106 237 V CB -0.854 30.963 31.823 -0.010 0.000 0.686 237 V HN 0.236 nan 8.190 nan 0.000 0.481 238 A N 0.094 122.912 122.820 -0.003 0.000 1.832 238 A HA -0.192 4.127 4.320 -0.000 0.000 0.214 238 A C 2.569 180.162 177.584 0.015 0.000 1.204 238 A CA 1.956 54.001 52.037 0.013 0.000 0.606 238 A CB -1.065 17.935 19.000 0.001 0.000 0.849 238 A HN 0.551 nan 8.150 nan 0.000 0.445 239 S N -0.077 115.616 115.700 -0.011 0.000 2.378 239 S HA -0.329 4.141 4.470 -0.000 0.000 0.229 239 S C 2.135 176.729 174.600 -0.011 0.000 1.052 239 S CA 2.455 60.645 58.200 -0.017 0.000 1.084 239 S CB -0.661 62.515 63.200 -0.041 0.000 0.950 239 S HN 0.486 nan 8.310 nan 0.000 0.440 240 M N 1.451 121.027 119.600 -0.040 0.000 2.084 240 M HA -0.092 4.388 4.480 -0.000 0.000 0.259 240 M C 2.701 179.073 176.300 0.121 0.000 1.072 240 M CA 1.765 57.034 55.300 -0.053 0.000 1.107 240 M CB -1.134 31.324 32.600 -0.237 0.000 1.299 240 M HN 0.556 nan 8.290 nan 0.000 0.413 241 A N 1.708 124.667 122.820 0.233 0.000 1.883 241 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 241 A C 2.074 179.746 177.584 0.147 0.000 1.339 241 A CA 3.196 55.381 52.037 0.247 0.000 0.692 241 A CB -1.228 17.846 19.000 0.123 0.000 0.845 241 A HN 0.664 nan 8.150 nan 0.000 0.467 242 K N -1.139 119.311 120.400 0.083 0.000 2.002 242 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 242 K C 1.920 178.556 176.600 0.060 0.000 1.048 242 K CA 1.582 57.903 56.287 0.056 0.000 0.930 242 K CB -0.442 32.079 32.500 0.035 0.000 0.714 242 K HN 0.443 nan 8.250 nan 0.000 0.438 243 E N 1.233 121.465 120.200 0.052 0.000 2.331 243 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 243 E C 0.840 177.476 176.600 0.059 0.000 1.008 243 E CA 1.084 57.509 56.400 0.041 0.000 0.843 243 E CB 0.232 29.945 29.700 0.020 0.000 0.761 243 E HN 0.472 nan 8.360 nan 0.000 0.507 244 K N -0.908 119.554 120.400 0.104 0.000 2.440 244 K HA 0.227 4.547 4.320 -0.000 0.000 0.207 244 K C 1.048 177.741 176.600 0.156 0.000 1.112 244 K CA -0.052 56.317 56.287 0.136 0.000 1.036 244 K CB 1.123 33.728 32.500 0.175 0.000 0.935 244 K HN 0.015 nan 8.250 nan 0.000 0.564 245 L N -0.464 120.836 121.223 0.128 0.000 3.664 245 L HA 0.238 4.578 4.340 -0.000 0.000 0.341 245 L C 0.270 177.171 176.870 0.051 0.000 1.247 245 L CA -0.292 54.599 54.840 0.084 0.000 1.133 245 L CB 1.455 43.555 42.059 0.067 0.000 1.498 245 L HN 0.190 nan 8.230 nan 0.000 0.628 246 G N 1.982 110.813 108.800 0.052 0.000 2.363 246 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.286 246 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.286 246 G C -0.456 174.460 174.900 0.027 0.000 0.975 246 G CA 0.343 45.464 45.100 0.035 0.000 1.309 246 G HN 0.123 nan 8.290 nan 0.000 0.491 247 V N 0.556 120.488 119.914 0.030 0.000 2.569 247 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 247 V C 0.370 176.476 176.094 0.020 0.000 1.044 247 V CA -0.333 61.978 62.300 0.019 0.000 0.874 247 V CB 2.017 33.847 31.823 0.012 0.000 1.002 247 V HN 0.687 nan 8.190 nan 0.000 0.424 248 S N 4.112 119.820 115.700 0.014 0.000 2.416 248 S HA 0.345 4.815 4.470 -0.000 0.000 0.287 248 S C -0.120 174.486 174.600 0.009 0.000 1.139 248 S CA -0.330 57.877 58.200 0.012 0.000 1.058 248 S CB -0.216 62.990 63.200 0.010 0.000 0.967 248 S HN 0.825 nan 8.310 nan 0.000 0.495 249 C N 4.444 123.750 119.300 0.010 0.000 2.341 249 C HA 0.484 4.944 4.460 -0.000 0.000 0.338 249 C C 0.476 175.471 174.990 0.008 0.000 1.257 249 C CA -0.872 58.150 59.018 0.006 0.000 1.883 249 C CB 0.441 28.184 27.740 0.005 0.000 2.334 249 C HN 0.873 nan 8.230 nan 0.000 0.524 250 E N 1.681 121.886 120.200 0.010 0.000 2.055 250 E HA 0.422 4.772 4.350 -0.000 0.000 0.274 250 E C -0.941 175.669 176.600 0.017 0.000 0.949 250 E CA -0.209 56.200 56.400 0.015 0.000 0.775 250 E CB 0.675 30.387 29.700 0.020 0.000 1.097 250 E HN 0.564 nan 8.360 nan 0.000 0.404 251 V N 6.591 126.514 119.914 0.015 0.000 2.488 251 V HA 0.276 4.396 4.120 -0.000 0.000 0.277 251 V C 0.304 176.414 176.094 0.028 0.000 1.046 251 V CA -0.160 62.148 62.300 0.013 0.000 0.986 251 V CB 0.607 32.432 31.823 0.003 0.000 0.989 251 V HN 0.627 nan 8.190 nan 0.000 0.475 252 I N 3.585 124.180 120.570 0.041 0.000 2.498 252 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 252 I C -0.885 175.285 176.117 0.089 0.000 1.032 252 I CA -0.561 60.781 61.300 0.071 0.000 1.073 252 I CB 2.264 40.323 38.000 0.099 0.000 1.251 252 I HN 0.511 nan 8.210 nan 0.000 0.426 253 D N 5.142 125.598 120.400 0.093 0.000 2.373 253 D HA 0.206 4.846 4.640 -0.000 0.000 0.227 253 D C 0.441 176.837 176.300 0.161 0.000 1.091 253 D CA -0.448 53.620 54.000 0.114 0.000 0.840 253 D CB 1.646 42.485 40.800 0.065 0.000 1.060 253 D HN 0.366 nan 8.370 nan 0.000 0.502 254 L N 5.124 126.499 121.223 0.253 0.000 2.083 254 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 254 L C 1.766 178.697 176.870 0.100 0.000 1.083 254 L CA 1.620 56.595 54.840 0.224 0.000 0.752 254 L CB -0.325 41.911 42.059 0.294 0.000 0.899 254 L HN 0.677 nan 8.230 nan 0.000 0.433 255 R N -2.376 118.164 120.500 0.067 0.000 1.207 255 R HA -0.229 4.111 4.340 -0.000 0.000 0.017 255 R C 0.402 176.633 176.300 -0.114 0.000 0.961 255 R CA 2.094 58.187 56.100 -0.012 0.000 1.977 255 R CB -2.229 28.087 30.300 0.026 0.000 0.138 255 R HN 0.376 nan 8.270 nan 0.000 0.729 256 T N 1.527 116.030 114.554 -0.085 0.000 2.744 256 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 256 T C 1.224 175.795 174.700 -0.216 0.000 0.957 256 T CA -0.519 61.501 62.100 -0.132 0.000 1.002 256 T CB 1.324 70.165 68.868 -0.046 0.000 0.919 256 T HN 0.153 nan 8.240 nan 0.000 0.468 257 I N 2.794 123.117 120.570 -0.412 0.000 2.260 257 I HA 0.001 4.171 4.170 -0.000 0.000 0.237 257 I C 2.199 178.008 176.117 -0.514 0.000 1.075 257 I CA 1.050 61.903 61.300 -0.745 0.000 1.376 257 I CB -0.728 36.685 38.000 -0.979 0.000 1.107 257 I HN 0.642 nan 8.210 nan 0.000 0.420 258 I N 1.346 121.751 120.570 -0.275 0.000 2.087 258 I HA -0.132 4.038 4.170 -0.000 0.000 0.231 258 I C -1.155 175.058 176.117 0.161 0.000 1.058 258 I CA 0.899 62.183 61.300 -0.026 0.000 1.328 258 I CB -1.475 36.520 38.000 -0.007 0.000 1.079 258 I HN 0.034 nan 8.210 nan 0.000 0.397 259 P HA -0.039 nan 4.420 nan 0.000 0.263 259 P C -0.813 176.579 177.300 0.154 0.000 1.601 259 P CA 0.038 63.203 63.100 0.107 0.000 1.161 259 P CB -0.417 31.301 31.700 0.029 0.000 1.730 260 W N 2.700 124.014 121.300 0.024 0.000 2.313 260 W HA 0.294 4.954 4.660 -0.000 0.000 0.328 260 W C -0.077 176.471 176.519 0.048 0.000 1.197 260 W CA -0.776 56.593 57.345 0.039 0.000 1.235 260 W CB 0.185 29.727 29.460 0.137 0.000 1.158 260 W HN 0.218 nan 8.180 nan 0.000 0.578 261 D N 2.827 123.325 120.400 0.163 0.000 2.662 261 D HA 0.003 4.643 4.640 -0.000 0.000 0.228 261 D C 1.483 177.711 176.300 -0.120 0.000 1.090 261 D CA 0.132 54.136 54.000 0.008 0.000 1.118 261 D CB 0.222 41.077 40.800 0.091 0.000 1.129 261 D HN 0.220 nan 8.370 nan 0.000 0.472 262 V N 2.286 121.843 119.914 -0.595 0.000 2.324 262 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 262 V C 1.941 177.867 176.094 -0.280 0.000 1.060 262 V CA 1.816 63.610 62.300 -0.843 0.000 1.042 262 V CB -0.178 31.084 31.823 -0.934 0.000 0.650 262 V HN 0.442 nan 8.190 nan 0.000 0.450 263 D N -0.345 119.946 120.400 -0.183 0.000 2.084 263 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 263 D C 2.233 178.524 176.300 -0.015 0.000 0.990 263 D CA 1.973 55.926 54.000 -0.079 0.000 0.826 263 D CB -0.608 40.152 40.800 -0.067 0.000 0.971 263 D HN 0.386 nan 8.370 nan 0.000 0.453 264 T N 1.685 116.243 114.554 0.008 0.000 2.778 264 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 264 T C 1.941 176.685 174.700 0.073 0.000 1.050 264 T CA 0.588 62.715 62.100 0.044 0.000 1.137 264 T CB -0.023 68.883 68.868 0.063 0.000 0.860 264 T HN 0.068 nan 8.240 nan 0.000 0.468 265 I N 0.972 121.607 120.570 0.109 0.000 2.141 265 I HA -0.094 4.076 4.170 -0.000 0.000 0.236 265 I C 2.794 178.977 176.117 0.110 0.000 1.071 265 I CA 0.703 62.097 61.300 0.158 0.000 1.345 265 I CB -1.711 36.474 38.000 0.309 0.000 1.066 265 I HN 0.305 nan 8.210 nan 0.000 0.406 266 C N 0.977 120.330 119.300 0.087 0.000 2.403 266 C HA -0.206 4.254 4.460 -0.000 0.000 0.277 266 C C 2.890 177.906 174.990 0.043 0.000 1.248 266 C CA 1.020 60.075 59.018 0.062 0.000 1.762 266 C CB -1.102 26.657 27.740 0.033 0.000 2.014 266 C HN 0.508 nan 8.230 nan 0.000 0.486 267 K N 1.100 121.520 120.400 0.033 0.000 1.991 267 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 267 K C 2.378 178.996 176.600 0.031 0.000 1.049 267 K CA 1.964 58.266 56.287 0.026 0.000 0.932 267 K CB -0.489 32.024 32.500 0.021 0.000 0.717 267 K HN 0.396 nan 8.250 nan 0.000 0.441 268 S N 0.058 115.782 115.700 0.040 0.000 2.368 268 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 268 S C 1.979 176.599 174.600 0.033 0.000 1.044 268 S CA 1.845 60.067 58.200 0.038 0.000 1.062 268 S CB -0.471 62.759 63.200 0.049 0.000 0.931 268 S HN 0.260 nan 8.310 nan 0.000 0.440 269 V N 2.014 121.952 119.914 0.041 0.000 2.392 269 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 269 V C 2.320 178.426 176.094 0.019 0.000 1.059 269 V CA 2.068 64.386 62.300 0.030 0.000 1.051 269 V CB -0.724 31.124 31.823 0.041 0.000 0.658 269 V HN 0.538 nan 8.190 nan 0.000 0.455 270 I N -0.026 120.558 120.570 0.024 0.000 2.208 270 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 270 I C 2.576 178.701 176.117 0.013 0.000 1.097 270 I CA 2.024 63.335 61.300 0.018 0.000 1.363 270 I CB -0.363 37.649 38.000 0.021 0.000 1.051 270 I HN 0.317 nan 8.210 nan 0.000 0.413 271 K N 0.107 120.515 120.400 0.014 0.000 2.155 271 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 271 K C 1.942 178.546 176.600 0.007 0.000 1.052 271 K CA 1.497 57.791 56.287 0.011 0.000 0.948 271 K CB 0.089 32.597 32.500 0.013 0.000 0.728 271 K HN 0.159 nan 8.250 nan 0.000 0.448 272 T N -1.049 113.509 114.554 0.007 0.000 2.925 272 T HA 0.113 4.463 4.350 -0.000 0.000 0.245 272 T C 1.083 175.778 174.700 -0.008 0.000 1.025 272 T CA 1.092 63.192 62.100 0.001 0.000 1.149 272 T CB 0.051 68.921 68.868 0.002 0.000 0.866 272 T HN 0.548 nan 8.240 nan 0.000 0.437 273 G N 1.667 110.460 108.800 -0.012 0.000 2.175 273 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 273 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 273 G C 0.166 175.037 174.900 -0.048 0.000 0.982 273 G CA -0.100 44.984 45.100 -0.027 0.000 0.641 273 G HN 0.532 nan 8.290 nan 0.000 0.527 274 R N -0.831 119.644 120.500 -0.043 0.000 2.651 274 R HA 0.762 5.102 4.340 -0.000 0.000 0.278 274 R C -1.273 174.999 176.300 -0.047 0.000 1.010 274 R CA -0.845 55.217 56.100 -0.064 0.000 0.896 274 R CB 2.265 32.526 30.300 -0.066 0.000 1.211 274 R HN 0.162 nan 8.270 nan 0.000 0.456 275 L N 3.613 124.800 121.223 -0.060 0.000 2.436 275 L HA 0.564 4.903 4.340 -0.000 0.000 0.268 275 L C -1.641 175.196 176.870 -0.055 0.000 0.974 275 L CA -0.941 53.876 54.840 -0.038 0.000 0.826 275 L CB 2.155 44.205 42.059 -0.015 0.000 1.291 275 L HN 0.600 nan 8.230 nan 0.000 0.406 276 L N 6.057 127.251 121.223 -0.048 0.000 2.406 276 L HA 0.604 4.944 4.340 -0.000 0.000 0.270 276 L C -1.292 175.536 176.870 -0.069 0.000 0.982 276 L CA -0.242 54.557 54.840 -0.068 0.000 0.843 276 L CB 1.505 43.520 42.059 -0.074 0.000 1.225 276 L HN 0.531 nan 8.230 nan 0.000 0.412 277 I N 3.983 124.500 120.570 -0.088 0.000 2.460 277 I HA 0.613 4.783 4.170 -0.000 0.000 0.298 277 I C -0.056 175.932 176.117 -0.214 0.000 0.989 277 I CA -0.335 60.901 61.300 -0.106 0.000 1.173 277 I CB 2.030 40.001 38.000 -0.048 0.000 1.338 277 I HN 0.664 nan 8.210 nan 0.000 0.456 278 S N 3.729 119.248 115.700 -0.301 0.000 2.546 278 S HA 0.837 5.307 4.470 -0.000 0.000 0.274 278 S C -1.174 173.127 174.600 -0.499 0.000 1.121 278 S CA -0.711 57.251 58.200 -0.396 0.000 0.887 278 S CB 1.823 64.856 63.200 -0.277 0.000 1.094 278 S HN 0.854 nan 8.310 nan 0.000 0.474 279 H N -0.708 118.155 119.070 -0.345 0.000 3.112 279 H HA 0.502 5.058 4.556 -0.000 0.000 0.347 279 H C 0.229 175.476 175.328 -0.134 0.000 1.188 279 H CA -0.699 55.139 56.048 -0.351 0.000 1.240 279 H CB 0.105 29.646 29.762 -0.370 0.000 1.920 279 H HN 0.510 nan 8.280 nan 0.000 0.535 280 E N 1.844 122.115 120.200 0.119 0.000 2.086 280 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 280 E C 0.890 177.655 176.600 0.275 0.000 1.012 280 E CA 1.462 57.939 56.400 0.129 0.000 0.812 280 E CB -0.109 29.593 29.700 0.003 0.000 0.743 280 E HN 0.716 nan 8.360 nan 0.000 0.453 281 A N 2.537 125.539 122.820 0.304 0.000 2.583 281 A HA 0.015 4.334 4.320 -0.000 0.000 0.231 281 A C -2.186 175.616 177.584 0.364 0.000 1.065 281 A CA -0.825 51.361 52.037 0.248 0.000 0.760 281 A CB -0.337 18.657 19.000 -0.011 0.000 1.001 281 A HN -0.089 nan 8.150 nan 0.000 0.509 282 P HA 0.019 nan 4.420 nan 0.000 0.267 282 P C 1.028 178.460 177.300 0.221 0.000 1.201 282 P CA -0.285 62.947 63.100 0.221 0.000 0.775 282 P CB 0.406 32.212 31.700 0.176 0.000 0.854 283 L N 3.185 124.477 121.223 0.115 0.000 1.937 283 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 283 L C 0.514 177.433 176.870 0.082 0.000 1.077 283 L CA 2.055 56.936 54.840 0.069 0.000 0.758 283 L CB -1.604 40.465 42.059 0.016 0.000 0.888 283 L HN 0.273 nan 8.230 nan 0.000 0.433 284 T N 0.893 115.478 114.554 0.053 0.000 2.800 284 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 284 T C 1.017 175.722 174.700 0.009 0.000 0.999 284 T CA 0.883 62.999 62.100 0.027 0.000 1.176 284 T CB -0.335 68.546 68.868 0.023 0.000 0.973 284 T HN 0.844 nan 8.240 nan 0.000 0.519 285 G N 2.928 111.722 108.800 -0.009 0.000 2.245 285 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 285 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 285 G C 0.636 175.516 174.900 -0.034 0.000 0.985 285 G CA 0.130 45.202 45.100 -0.046 0.000 0.625 285 G HN 1.174 nan 8.290 nan 0.000 0.536 286 G N -0.929 107.898 108.800 0.045 0.000 2.732 286 G HA2 0.359 4.319 3.960 -0.000 0.000 0.244 286 G HA3 0.359 4.319 3.960 -0.000 0.000 0.244 286 G C 0.697 175.695 174.900 0.164 0.000 1.226 286 G CA 0.360 45.529 45.100 0.114 0.000 0.860 286 G HN 0.445 nan 8.290 nan 0.000 0.583 287 F N 1.751 121.709 119.950 0.014 0.000 2.293 287 F HA -0.009 4.518 4.527 -0.000 0.000 0.300 287 F C 2.715 178.596 175.800 0.135 0.000 1.086 287 F CA 1.311 59.324 58.000 0.022 0.000 1.375 287 F CB -0.178 38.759 39.000 -0.105 0.000 1.045 287 F HN 0.417 nan 8.300 nan 0.000 0.516 288 A N -0.951 122.099 122.820 0.384 0.000 2.084 288 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 288 A C 2.397 179.925 177.584 -0.093 0.000 1.161 288 A CA 1.951 54.078 52.037 0.151 0.000 0.653 288 A CB -1.047 18.010 19.000 0.094 0.000 0.802 288 A HN 0.393 nan 8.150 nan 0.000 0.457 289 S N -0.553 115.087 115.700 -0.099 0.000 2.348 289 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 289 S C 1.990 176.453 174.600 -0.228 0.000 1.033 289 S CA 1.563 59.685 58.200 -0.130 0.000 1.010 289 S CB -0.314 62.834 63.200 -0.087 0.000 0.891 289 S HN 0.732 nan 8.310 nan 0.000 0.442 290 E N 1.449 121.392 120.200 -0.428 0.000 2.118 290 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 290 E C 1.746 178.083 176.600 -0.439 0.000 0.992 290 E CA 1.150 57.271 56.400 -0.466 0.000 0.804 290 E CB -0.428 28.802 29.700 -0.782 0.000 0.741 290 E HN 0.559 nan 8.360 nan 0.000 0.458 291 I N -0.310 119.866 120.570 -0.656 0.000 2.163 291 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 291 I C 2.530 178.595 176.117 -0.087 0.000 1.081 291 I CA 1.231 62.243 61.300 -0.479 0.000 1.353 291 I CB -0.639 37.102 38.000 -0.431 0.000 1.054 291 I HN 0.161 nan 8.210 nan 0.000 0.407 292 S N 1.090 116.734 115.700 -0.093 0.000 2.365 292 S HA -0.257 4.213 4.470 -0.000 0.000 0.221 292 S C 2.334 176.943 174.600 0.015 0.000 1.037 292 S CA 2.555 60.740 58.200 -0.026 0.000 1.060 292 S CB -0.578 62.596 63.200 -0.044 0.000 0.974 292 S HN 0.594 nan 8.310 nan 0.000 0.427 293 S N 0.002 115.700 115.700 -0.003 0.000 2.402 293 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 293 S C 1.958 176.604 174.600 0.077 0.000 1.030 293 S CA 1.930 60.148 58.200 0.029 0.000 1.003 293 S CB -1.522 61.682 63.200 0.006 0.000 0.813 293 S HN 0.616 nan 8.310 nan 0.000 0.477 294 T N 1.849 116.475 114.554 0.119 0.000 2.732 294 T HA 0.060 4.410 4.350 -0.000 0.000 0.261 294 T C 1.909 176.714 174.700 0.174 0.000 1.040 294 T CA 1.272 63.489 62.100 0.195 0.000 1.145 294 T CB -0.534 68.583 68.868 0.415 0.000 0.866 294 T HN 0.262 nan 8.240 nan 0.000 0.427 295 V N 2.264 122.293 119.914 0.192 0.000 2.469 295 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 295 V C 2.720 178.886 176.094 0.120 0.000 1.064 295 V CA 1.659 64.049 62.300 0.150 0.000 1.066 295 V CB -0.630 31.274 31.823 0.136 0.000 0.667 295 V HN 0.490 nan 8.190 nan 0.000 0.461 296 Q N 0.261 120.132 119.800 0.117 0.000 2.084 296 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 296 Q C 2.157 178.295 176.000 0.229 0.000 0.978 296 Q CA 2.245 58.140 55.803 0.153 0.000 0.844 296 Q CB -0.065 28.751 28.738 0.129 0.000 0.898 296 Q HN 0.773 nan 8.270 nan 0.000 0.426 297 E N -0.123 120.166 120.200 0.149 0.000 2.047 297 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 297 E C 2.103 178.765 176.600 0.103 0.000 0.987 297 E CA 0.951 57.410 56.400 0.099 0.000 0.799 297 E CB 0.084 29.819 29.700 0.058 0.000 0.752 297 E HN 0.299 nan 8.360 nan 0.000 0.449 298 E N 0.139 120.401 120.200 0.102 0.000 2.008 298 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 298 E C 1.579 178.241 176.600 0.103 0.000 0.986 298 E CA 0.810 57.259 56.400 0.082 0.000 0.807 298 E CB -0.194 29.542 29.700 0.060 0.000 0.766 298 E HN 0.243 nan 8.360 nan 0.000 0.450 299 C N 1.900 121.265 119.300 0.109 0.000 2.271 299 C HA 0.220 4.680 4.460 -0.000 0.000 0.364 299 C C 1.742 176.801 174.990 0.114 0.000 1.337 299 C CA -1.001 58.072 59.018 0.091 0.000 1.753 299 C CB -2.480 25.293 27.740 0.056 0.000 2.123 299 C HN 0.257 nan 8.230 nan 0.000 0.577 300 F N 1.231 121.187 119.950 0.011 0.000 2.250 300 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 300 F C 1.747 177.552 175.800 0.008 0.000 1.077 300 F CA 1.631 59.636 58.000 0.009 0.000 1.348 300 F CB 0.101 39.107 39.000 0.010 0.000 1.040 300 F HN 0.192 nan 8.300 nan 0.000 0.509 301 L N 0.015 121.307 121.223 0.116 0.000 2.162 301 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 301 L C 1.996 178.843 176.870 -0.038 0.000 1.086 301 L CA 1.238 56.097 54.840 0.031 0.000 0.778 301 L CB -1.269 40.844 42.059 0.091 0.000 0.928 301 L HN 0.141 nan 8.230 nan 0.000 0.446 302 N N -0.334 118.356 118.700 -0.017 0.000 2.459 302 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 302 N C 0.420 175.895 175.510 -0.058 0.000 1.046 302 N CA 0.211 53.246 53.050 -0.025 0.000 0.904 302 N CB 0.222 38.708 38.487 -0.001 0.000 0.964 302 N HN 0.182 nan 8.380 nan 0.000 0.444 303 L N 2.135 123.295 121.223 -0.106 0.000 2.530 303 L HA 0.020 4.360 4.340 -0.000 0.000 0.273 303 L C 1.113 177.896 176.870 -0.145 0.000 1.141 303 L CA 0.763 55.521 54.840 -0.138 0.000 0.905 303 L CB 0.529 42.474 42.059 -0.190 0.000 1.202 303 L HN 0.081 nan 8.230 nan 0.000 0.473 304 E N 2.255 122.392 120.200 -0.106 0.000 2.400 304 E HA 0.197 4.547 4.350 -0.000 0.000 0.195 304 E C 0.214 176.750 176.600 -0.107 0.000 1.012 304 E CA 0.162 56.525 56.400 -0.063 0.000 0.875 304 E CB 0.719 30.407 29.700 -0.019 0.000 0.859 304 E HN 0.731 nan 8.360 nan 0.000 0.498 305 A N 1.083 123.748 122.820 -0.259 0.000 2.498 305 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 305 A C -2.757 174.534 177.584 -0.489 0.000 1.075 305 A CA -1.706 49.961 52.037 -0.616 0.000 0.714 305 A CB 0.859 19.559 19.000 -0.500 0.000 1.299 305 A HN -0.169 nan 8.150 nan 0.000 0.407 306 P HA 0.212 nan 4.420 nan 0.000 0.268 306 P C -0.347 176.821 177.300 -0.221 0.000 1.204 306 P CA 0.141 63.055 63.100 -0.310 0.000 0.768 306 P CB 0.230 31.773 31.700 -0.261 0.000 0.842 307 I N 1.430 121.916 120.570 -0.139 0.000 2.775 307 I HA -0.032 4.138 4.170 -0.000 0.000 0.290 307 I C 1.042 177.100 176.117 -0.099 0.000 1.203 307 I CA 0.834 62.073 61.300 -0.101 0.000 1.433 307 I CB 0.276 38.241 38.000 -0.060 0.000 1.354 307 I HN 0.328 nan 8.210 nan 0.000 0.579 308 S N 6.578 122.221 115.700 -0.096 0.000 2.509 308 S HA 0.533 5.003 4.470 -0.000 0.000 0.297 308 S C -0.437 174.102 174.600 -0.101 0.000 1.118 308 S CA -0.795 57.348 58.200 -0.095 0.000 1.074 308 S CB 0.784 63.925 63.200 -0.098 0.000 1.038 308 S HN 0.520 nan 8.310 nan 0.000 0.498 309 R N 3.145 123.579 120.500 -0.110 0.000 2.422 309 R HA 0.426 4.766 4.340 -0.000 0.000 0.307 309 R C -1.501 174.689 176.300 -0.183 0.000 1.004 309 R CA -0.517 55.492 56.100 -0.153 0.000 0.882 309 R CB 1.715 31.934 30.300 -0.136 0.000 1.164 309 R HN 0.417 nan 8.270 nan 0.000 0.489 310 V N 4.334 124.111 119.914 -0.227 0.000 2.259 310 V HA 0.244 4.364 4.120 -0.000 0.000 0.267 310 V C 0.028 175.918 176.094 -0.339 0.000 1.051 310 V CA -0.425 61.735 62.300 -0.233 0.000 0.830 310 V CB 0.338 32.052 31.823 -0.181 0.000 1.080 310 V HN 0.842 nan 8.190 nan 0.000 0.467 311 C N 2.320 121.402 119.300 -0.363 0.000 2.871 311 C HA 0.885 5.345 4.460 -0.000 0.000 0.351 311 C C 1.263 176.013 174.990 -0.400 0.000 1.338 311 C CA -0.917 57.857 59.018 -0.407 0.000 1.686 311 C CB 1.234 28.699 27.740 -0.458 0.000 2.135 311 C HN 0.797 nan 8.230 nan 0.000 0.476 312 G N -0.828 107.786 108.800 -0.310 0.000 2.667 312 G HA2 0.394 4.353 3.960 -0.000 0.000 0.250 312 G HA3 0.394 4.353 3.960 -0.000 0.000 0.250 312 G C -0.850 173.720 174.900 -0.550 0.000 1.212 312 G CA -0.098 44.600 45.100 -0.670 0.000 0.874 312 G HN 0.655 nan 8.290 nan 0.000 0.561 313 Y N -1.012 118.921 120.300 -0.612 0.000 2.314 313 Y HA 0.073 4.623 4.550 -0.000 0.000 0.334 313 Y C 0.930 176.903 175.900 0.122 0.000 1.266 313 Y CA -0.605 57.413 58.100 -0.137 0.000 1.391 313 Y CB 0.914 39.319 38.460 -0.091 0.000 1.306 313 Y HN 0.313 nan 8.280 nan 0.000 0.558 314 D N 1.863 122.422 120.400 0.264 0.000 2.767 314 D HA 0.050 4.690 4.640 -0.000 0.000 0.231 314 D C -0.101 176.298 176.300 0.166 0.000 1.105 314 D CA 0.305 54.410 54.000 0.175 0.000 1.024 314 D CB -0.479 40.381 40.800 0.100 0.000 1.123 314 D HN 0.579 nan 8.370 nan 0.000 0.470 315 T N -2.948 111.748 114.554 0.237 0.000 2.816 315 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 315 T C -2.883 171.865 174.700 0.081 0.000 1.230 315 T CA -1.848 60.340 62.100 0.146 0.000 1.007 315 T CB 1.939 70.896 68.868 0.149 0.000 1.289 315 T HN -0.265 nan 8.240 nan 0.000 0.508 316 P HA 0.393 nan 4.420 nan 0.000 0.274 316 P C -1.057 176.127 177.300 -0.193 0.000 1.256 316 P CA -0.654 62.409 63.100 -0.062 0.000 0.795 316 P CB 0.185 31.845 31.700 -0.068 0.000 1.038 317 F N 2.222 121.957 119.950 -0.358 0.000 2.466 317 F HA 0.239 4.766 4.527 -0.000 0.000 0.363 317 F C -1.909 173.729 175.800 -0.270 0.000 1.109 317 F CA -1.885 55.822 58.000 -0.489 0.000 1.161 317 F CB 0.152 38.918 39.000 -0.391 0.000 1.117 317 F HN 0.177 nan 8.300 nan 0.000 0.539 318 P HA 0.057 nan 4.420 nan 0.000 0.271 318 P C -0.266 177.079 177.300 0.075 0.000 1.218 318 P CA 0.126 63.212 63.100 -0.023 0.000 0.780 318 P CB 0.794 32.586 31.700 0.154 0.000 0.901 319 H N 4.100 123.172 119.070 0.002 0.000 2.281 319 H HA -0.044 4.512 4.556 -0.000 0.000 0.310 319 H C 1.492 176.811 175.328 -0.015 0.000 1.052 319 H CA 1.790 57.859 56.048 0.035 0.000 1.331 319 H CB -0.880 28.883 29.762 0.001 0.000 1.419 319 H HN 0.388 nan 8.280 nan 0.000 0.518 320 I N -1.725 118.509 120.570 -0.559 0.000 3.001 320 I HA -0.012 4.158 4.170 -0.000 0.000 0.268 320 I C 0.766 176.629 176.117 -0.424 0.000 1.267 320 I CA 1.116 62.043 61.300 -0.622 0.000 1.472 320 I CB -0.407 37.181 38.000 -0.686 0.000 1.089 320 I HN 0.105 nan 8.210 nan 0.000 0.468 321 F N 1.274 121.224 119.950 0.000 0.000 2.693 321 F HA 0.230 4.757 4.527 -0.000 0.000 0.303 321 F C 2.215 178.127 175.800 0.185 0.000 1.097 321 F CA -0.126 57.920 58.000 0.076 0.000 1.330 321 F CB -0.179 38.809 39.000 -0.020 0.000 1.067 321 F HN 0.106 nan 8.300 nan 0.000 0.565 322 E N 2.028 122.338 120.200 0.185 0.000 2.108 322 E HA -0.245 4.105 4.350 -0.000 0.000 0.203 322 E C -0.733 175.984 176.600 0.195 0.000 1.022 322 E CA 1.899 58.367 56.400 0.113 0.000 0.823 322 E CB -0.842 28.941 29.700 0.139 0.000 0.744 322 E HN 0.201 nan 8.360 nan 0.000 0.456 323 P HA -0.156 nan 4.420 nan 0.000 0.218 323 P C 0.445 177.707 177.300 -0.064 0.000 1.146 323 P CA 1.328 64.443 63.100 0.025 0.000 0.813 323 P CB -0.057 31.599 31.700 -0.072 0.000 0.778 324 F N -4.470 115.561 119.950 0.135 0.000 2.746 324 F HA 0.144 4.671 4.527 -0.000 0.000 0.297 324 F C 2.111 178.011 175.800 0.166 0.000 1.113 324 F CA -0.034 58.053 58.000 0.145 0.000 1.367 324 F CB -0.891 38.203 39.000 0.158 0.000 1.111 324 F HN -0.110 nan 8.300 nan 0.000 0.590 325 Y N 1.902 122.304 120.300 0.170 0.000 2.201 325 Y HA 0.133 4.683 4.550 -0.000 0.000 0.292 325 Y C 1.329 177.083 175.900 -0.243 0.000 1.119 325 Y CA -0.110 57.971 58.100 -0.032 0.000 1.127 325 Y CB -0.218 38.073 38.460 -0.282 0.000 1.019 325 Y HN -0.037 nan 8.280 nan 0.000 0.514 326 I N 0.880 121.383 120.570 -0.112 0.000 2.948 326 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 326 I C -2.259 173.706 176.117 -0.253 0.000 1.226 326 I CA -1.814 59.400 61.300 -0.143 0.000 1.413 326 I CB 0.304 38.332 38.000 0.047 0.000 1.352 326 I HN 0.068 nan 8.210 nan 0.000 0.597 327 P HA 0.135 nan 4.420 nan 0.000 0.212 327 P C -1.124 176.097 177.300 -0.132 0.000 1.816 327 P CA -0.255 62.711 63.100 -0.223 0.000 0.944 327 P CB -0.477 31.077 31.700 -0.243 0.000 1.896 328 D N 0.292 120.637 120.400 -0.092 0.000 2.319 328 D HA -0.139 4.501 4.640 -0.000 0.000 0.235 328 D C 1.487 177.725 176.300 -0.103 0.000 1.304 328 D CA -0.099 53.855 54.000 -0.076 0.000 0.894 328 D CB 0.818 41.600 40.800 -0.030 0.000 1.183 328 D HN 0.184 nan 8.370 nan 0.000 0.472 329 K N -0.325 119.952 120.400 -0.206 0.000 2.113 329 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 329 K C 1.982 178.445 176.600 -0.228 0.000 1.047 329 K CA 1.360 57.470 56.287 -0.295 0.000 0.928 329 K CB -0.602 31.598 32.500 -0.500 0.000 0.716 329 K HN 0.621 nan 8.250 nan 0.000 0.446 330 W N 1.822 123.115 121.300 -0.011 0.000 2.388 330 W HA 0.010 4.669 4.660 -0.000 0.000 0.294 330 W C 2.292 178.844 176.519 0.055 0.000 1.212 330 W CA 0.468 57.827 57.345 0.024 0.000 1.271 330 W CB 0.080 29.529 29.460 -0.017 0.000 1.126 330 W HN 0.023 nan 8.180 nan 0.000 0.535 331 K N -0.605 119.915 120.400 0.201 0.000 2.097 331 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 331 K C 1.927 178.560 176.600 0.055 0.000 1.050 331 K CA 1.488 57.834 56.287 0.097 0.000 0.938 331 K CB -0.619 31.882 32.500 0.002 0.000 0.718 331 K HN 0.171 nan 8.250 nan 0.000 0.442 332 C N -0.013 119.304 119.300 0.028 0.000 2.462 332 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 332 C C 2.463 177.480 174.990 0.046 0.000 1.253 332 C CA 0.339 59.354 59.018 -0.005 0.000 1.713 332 C CB -0.804 26.912 27.740 -0.041 0.000 2.049 332 C HN 0.477 nan 8.230 nan 0.000 0.477 333 Y N 2.311 122.603 120.300 -0.014 0.000 2.040 333 Y HA -0.291 4.259 4.550 -0.000 0.000 0.275 333 Y C 2.191 178.121 175.900 0.051 0.000 1.171 333 Y CA 2.473 60.586 58.100 0.021 0.000 1.123 333 Y CB -0.785 37.716 38.460 0.069 0.000 0.963 333 Y HN 0.412 nan 8.280 nan 0.000 0.493 334 D N -0.256 120.226 120.400 0.137 0.000 2.149 334 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 334 D C 2.127 178.386 176.300 -0.068 0.000 0.990 334 D CA 1.603 55.614 54.000 0.019 0.000 0.839 334 D CB -0.445 40.432 40.800 0.128 0.000 0.948 334 D HN 0.474 nan 8.370 nan 0.000 0.460 335 A N -0.209 122.586 122.820 -0.041 0.000 1.930 335 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 335 A C 2.093 179.620 177.584 -0.096 0.000 1.175 335 A CA 1.203 53.205 52.037 -0.058 0.000 0.627 335 A CB -0.740 18.228 19.000 -0.054 0.000 0.815 335 A HN 0.388 nan 8.150 nan 0.000 0.443 336 L N -0.228 120.912 121.223 -0.139 0.000 2.056 336 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 336 L C 2.327 179.081 176.870 -0.192 0.000 1.078 336 L CA 1.730 56.473 54.840 -0.161 0.000 0.749 336 L CB -0.749 41.203 42.059 -0.179 0.000 0.901 336 L HN 0.342 nan 8.230 nan 0.000 0.433 337 R N -0.167 120.158 120.500 -0.292 0.000 2.097 337 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 337 R C 2.244 178.480 176.300 -0.106 0.000 1.135 337 R CA 2.208 58.164 56.100 -0.240 0.000 0.934 337 R CB -0.318 29.823 30.300 -0.265 0.000 0.846 337 R HN 0.415 nan 8.270 nan 0.000 0.431 338 K N 0.364 120.721 120.400 -0.072 0.000 2.044 338 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 338 K C 2.164 178.780 176.600 0.028 0.000 1.049 338 K CA 1.783 58.063 56.287 -0.012 0.000 0.927 338 K CB -0.306 32.192 32.500 -0.003 0.000 0.713 338 K HN 0.248 nan 8.250 nan 0.000 0.443 339 M N 1.389 120.980 119.600 -0.016 0.000 2.180 339 M HA -0.226 4.253 4.480 -0.000 0.000 0.260 339 M C 2.181 178.498 176.300 0.028 0.000 1.071 339 M CA 1.807 57.092 55.300 -0.026 0.000 1.096 339 M CB -0.219 32.330 32.600 -0.085 0.000 1.276 339 M HN 0.076 nan 8.290 nan 0.000 0.426 340 I N 0.746 121.310 120.570 -0.011 0.000 2.151 340 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 340 I C 1.307 177.452 176.117 0.047 0.000 1.080 340 I CA 1.578 62.882 61.300 0.007 0.000 1.339 340 I CB -0.856 37.126 38.000 -0.031 0.000 1.039 340 I HN 0.439 nan 8.210 nan 0.000 0.409 341 N N -0.099 118.620 118.700 0.031 0.000 2.680 341 N HA -0.114 4.626 4.740 -0.000 0.000 0.197 341 N C 0.268 175.809 175.510 0.052 0.000 1.288 341 N CA 0.165 53.230 53.050 0.025 0.000 0.924 341 N CB -0.363 38.124 38.487 0.001 0.000 1.025 341 N HN 0.251 nan 8.380 nan 0.000 0.447 342 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 342 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758