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 3n28_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDALTTLPIK KHTALLNRFP ETRFVTQLAK KRASWIVFGH YLTPAQFEDM DATA SEQUENCE DFFTNRFNAI LDMWKVGRYE VALMDGELTS EHETILKALE LDYARIQDVP DATA SEQUENCE DLTKPGLIVL DMDSTAIQIE CIDEIAKLAG VGEEVAEVTE RAMQGELDFE DATA SEQUENCE QSLRLRVSKL KDAPEQILSQ VRETLPLMPE LPELVATLHA FGWKVAIASG DATA SEQUENCE GFTYFSDYLK EQLSLDYAQS NTLEIVSGKL TGQVLGEVVS AQTKADILLT DATA SEQUENCE LAQQYDVEIH NTVAVGDGAN DLVMMAAAGL GVAYHAKPKV EAKAQTAVRF DATA SEQUENCE AGLGGVVCIL SAALVAQQKL SWK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.008 0.000 1.165 3 L CA 0.000 54.843 54.840 0.004 0.000 0.813 3 L CB 0.000 42.063 42.059 0.007 0.000 0.961 4 D N 2.015 122.419 120.400 0.007 0.000 2.117 4 D HA -0.024 4.616 4.640 -0.001 0.000 0.197 4 D C 1.543 177.851 176.300 0.013 0.000 0.987 4 D CA 1.630 55.636 54.000 0.010 0.000 0.829 4 D CB 0.267 41.072 40.800 0.008 0.000 0.961 4 D HN 0.337 nan 8.370 nan 0.000 0.460 5 A N 0.161 122.990 122.820 0.015 0.000 3.197 5 A HA 0.301 4.620 4.320 -0.001 0.000 0.263 5 A C 1.022 178.627 177.584 0.034 0.000 1.524 5 A CA -0.133 51.920 52.037 0.027 0.000 1.176 5 A CB -0.554 18.473 19.000 0.046 0.000 1.096 5 A HN 0.250 nan 8.150 nan 0.000 0.655 6 L N -1.722 119.515 121.223 0.023 0.000 3.217 6 L HA 0.343 4.682 4.340 -0.001 0.000 0.288 6 L C -0.113 176.767 176.870 0.018 0.000 1.202 6 L CA 0.554 55.406 54.840 0.020 0.000 1.027 6 L CB 0.888 42.954 42.059 0.013 0.000 1.427 6 L HN 0.066 nan 8.230 nan 0.000 0.600 7 T N 1.251 115.817 114.554 0.020 0.000 2.801 7 T HA 0.433 4.783 4.350 -0.001 0.000 0.306 7 T C 0.380 175.096 174.700 0.027 0.000 1.020 7 T CA 0.041 62.155 62.100 0.023 0.000 0.948 7 T CB 0.702 69.585 68.868 0.024 0.000 0.962 7 T HN 0.389 nan 8.240 nan 0.000 0.465 8 T N 1.421 115.991 114.554 0.026 0.000 2.788 8 T HA 0.603 4.952 4.350 -0.001 0.000 0.280 8 T C 0.158 174.891 174.700 0.054 0.000 0.984 8 T CA -0.974 61.145 62.100 0.033 0.000 0.972 8 T CB 0.468 69.345 68.868 0.015 0.000 1.039 8 T HN 0.377 nan 8.240 nan 0.000 0.530 9 L N 1.985 123.253 121.223 0.076 0.000 2.259 9 L HA 0.373 4.712 4.340 -0.001 0.000 0.288 9 L C -2.287 174.658 176.870 0.123 0.000 1.051 9 L CA -2.291 52.614 54.840 0.108 0.000 0.824 9 L CB 0.860 43.000 42.059 0.136 0.000 1.206 9 L HN 0.493 nan 8.230 nan 0.000 0.429 10 P HA 0.093 nan 4.420 nan 0.000 0.267 10 P C -0.522 176.901 177.300 0.205 0.000 1.209 10 P CA 0.293 63.475 63.100 0.138 0.000 0.763 10 P CB 0.421 32.200 31.700 0.131 0.000 0.816 11 I N 4.780 125.489 120.570 0.232 0.000 2.337 11 I HA 0.287 4.456 4.170 -0.001 0.000 0.285 11 I C 0.520 176.917 176.117 0.467 0.000 1.041 11 I CA -0.448 61.058 61.300 0.342 0.000 1.199 11 I CB 0.272 38.435 38.000 0.271 0.000 1.370 11 I HN 0.324 nan 8.210 nan 0.000 0.470 12 K N 5.010 125.725 120.400 0.525 0.000 2.502 12 K HA 0.560 4.879 4.320 -0.001 0.000 0.257 12 K C -1.073 175.690 176.600 0.271 0.000 0.938 12 K CA -1.159 55.432 56.287 0.506 0.000 0.819 12 K CB 2.191 34.903 32.500 0.353 0.000 1.333 12 K HN 0.055 nan 8.250 nan 0.000 0.434 13 K N 2.047 122.331 120.400 -0.194 0.000 2.322 13 K HA 0.151 4.471 4.320 -0.001 0.000 0.283 13 K C -0.875 175.680 176.600 -0.075 0.000 1.042 13 K CA -0.315 55.741 56.287 -0.384 0.000 0.958 13 K CB 0.534 32.472 32.500 -0.937 0.000 0.984 13 K HN 0.617 nan 8.250 nan 0.000 0.473 14 H N 1.650 120.650 119.070 -0.115 0.000 2.589 14 H HA 0.058 4.613 4.556 -0.001 0.000 0.335 14 H C 0.970 176.252 175.328 -0.077 0.000 1.019 14 H CA -0.197 55.815 56.048 -0.061 0.000 1.213 14 H CB 1.612 31.373 29.762 -0.002 0.000 1.472 14 H HN 0.689 nan 8.280 nan 0.000 0.508 15 T N 0.229 114.745 114.554 -0.062 0.000 2.833 15 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 15 T C 2.118 176.825 174.700 0.011 0.000 1.054 15 T CA 0.868 62.933 62.100 -0.059 0.000 1.135 15 T CB -0.054 68.762 68.868 -0.086 0.000 0.869 15 T HN 0.544 nan 8.240 nan 0.000 0.466 16 A N 1.412 124.270 122.820 0.065 0.000 1.978 16 A HA 0.071 4.390 4.320 -0.001 0.000 0.220 16 A C 2.281 179.934 177.584 0.115 0.000 1.170 16 A CA 1.484 53.582 52.037 0.102 0.000 0.636 16 A CB -0.837 18.256 19.000 0.156 0.000 0.810 16 A HN 0.455 nan 8.150 nan 0.000 0.448 17 L N -0.125 121.180 121.223 0.137 0.000 2.027 17 L HA -0.062 4.277 4.340 -0.001 0.000 0.206 17 L C 2.308 179.299 176.870 0.201 0.000 1.074 17 L CA 1.575 56.495 54.840 0.132 0.000 0.745 17 L CB -0.564 41.556 42.059 0.103 0.000 0.898 17 L HN 0.417 nan 8.230 nan 0.000 0.433 18 L N -0.309 120.981 121.223 0.112 0.000 1.989 18 L HA -0.253 4.087 4.340 -0.001 0.000 0.211 18 L C 2.144 179.157 176.870 0.237 0.000 1.071 18 L CA 1.513 56.410 54.840 0.096 0.000 0.749 18 L CB -1.087 40.841 42.059 -0.219 0.000 0.890 18 L HN 0.346 nan 8.230 nan 0.000 0.431 19 N N 0.289 119.062 118.700 0.123 0.000 2.519 19 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 19 N C 1.798 177.377 175.510 0.115 0.000 1.062 19 N CA 0.811 53.927 53.050 0.110 0.000 0.910 19 N CB -0.412 38.108 38.487 0.055 0.000 0.958 19 N HN 0.296 nan 8.380 nan 0.000 0.445 20 R N -0.592 119.984 120.500 0.127 0.000 2.189 20 R HA 0.049 4.388 4.340 -0.001 0.000 0.223 20 R C -0.259 175.923 176.300 -0.197 0.000 1.092 20 R CA 0.673 56.742 56.100 -0.052 0.000 0.989 20 R CB 0.067 30.278 30.300 -0.148 0.000 0.876 20 R HN -0.000 nan 8.270 nan 0.000 0.457 21 F N 0.293 120.269 119.950 0.045 0.000 2.507 21 F HA 0.447 4.973 4.527 -0.001 0.000 0.327 21 F C -1.768 174.073 175.800 0.068 0.000 1.068 21 F CA -3.089 54.910 58.000 -0.002 0.000 0.965 21 F CB 1.135 40.053 39.000 -0.138 0.000 1.192 21 F HN -0.129 nan 8.300 nan 0.000 0.476 22 P HA -0.018 nan 4.420 nan 0.000 0.268 22 P C 0.461 177.898 177.300 0.229 0.000 1.208 22 P CA 0.153 63.350 63.100 0.161 0.000 0.777 22 P CB 0.630 32.403 31.700 0.121 0.000 0.875 23 E N 0.575 120.903 120.200 0.213 0.000 2.204 23 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 23 E C 1.291 178.038 176.600 0.244 0.000 0.989 23 E CA 1.442 58.011 56.400 0.281 0.000 0.824 23 E CB -0.141 29.655 29.700 0.160 0.000 0.756 23 E HN 0.595 nan 8.360 nan 0.000 0.477 24 T N -1.099 113.536 114.554 0.135 0.000 2.929 24 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 24 T C 1.770 176.553 174.700 0.139 0.000 1.085 24 T CA 1.015 63.159 62.100 0.074 0.000 1.125 24 T CB -0.195 68.658 68.868 -0.026 0.000 0.874 24 T HN -0.002 nan 8.240 nan 0.000 0.494 25 R N 0.644 121.192 120.500 0.081 0.000 2.237 25 R HA 0.196 4.535 4.340 -0.001 0.000 0.219 25 R C -0.398 175.667 176.300 -0.391 0.000 1.080 25 R CA 0.323 56.358 56.100 -0.108 0.000 0.995 25 R CB -0.813 29.174 30.300 -0.521 0.000 0.875 25 R HN 0.470 nan 8.270 nan 0.000 0.462 26 F N -0.244 119.735 119.950 0.049 0.000 2.425 26 F HA 0.415 4.941 4.527 -0.001 0.000 0.331 26 F C 0.192 176.015 175.800 0.037 0.000 1.085 26 F CA -1.051 56.946 58.000 -0.005 0.000 1.028 26 F CB 1.589 40.565 39.000 -0.040 0.000 1.177 26 F HN -0.205 nan 8.300 nan 0.000 0.487 27 V N -1.476 118.568 119.914 0.216 0.000 3.001 27 V HA 0.716 4.836 4.120 -0.001 0.000 0.314 27 V C -0.156 176.007 176.094 0.116 0.000 1.099 27 V CA -0.537 61.847 62.300 0.141 0.000 0.989 27 V CB 1.429 33.319 31.823 0.112 0.000 1.040 27 V HN 0.861 nan 8.190 nan 0.000 0.434 28 T N -2.184 112.419 114.554 0.081 0.000 3.016 28 T HA 0.157 4.506 4.350 -0.001 0.000 0.271 28 T C 1.150 175.879 174.700 0.048 0.000 0.968 28 T CA 0.049 62.184 62.100 0.057 0.000 0.891 28 T CB 0.302 69.193 68.868 0.039 0.000 1.149 28 T HN 0.639 nan 8.240 nan 0.000 0.524 29 Q N 1.002 120.833 119.800 0.051 0.000 2.046 29 Q HA 0.112 4.451 4.340 -0.001 0.000 0.200 29 Q C 0.622 176.648 176.000 0.044 0.000 0.975 29 Q CA 0.677 56.505 55.803 0.043 0.000 0.836 29 Q CB -0.188 28.575 28.738 0.043 0.000 0.896 29 Q HN 0.404 nan 8.270 nan 0.000 0.428 30 L N 1.213 122.467 121.223 0.052 0.000 2.426 30 L HA 0.208 4.547 4.340 -0.001 0.000 0.271 30 L C 0.326 177.225 176.870 0.048 0.000 1.169 30 L CA -0.083 54.788 54.840 0.052 0.000 0.836 30 L CB -0.169 41.926 42.059 0.061 0.000 1.112 30 L HN 0.028 nan 8.230 nan 0.000 0.465 31 A N 3.743 126.590 122.820 0.044 0.000 2.409 31 A HA 0.179 4.498 4.320 -0.001 0.000 0.267 31 A C 1.320 178.930 177.584 0.044 0.000 1.127 31 A CA -0.348 51.713 52.037 0.039 0.000 0.795 31 A CB 0.133 19.153 19.000 0.033 0.000 1.061 31 A HN 0.845 nan 8.150 nan 0.000 0.502 32 K N 1.866 122.292 120.400 0.043 0.000 2.074 32 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 32 K C 1.689 178.314 176.600 0.042 0.000 1.048 32 K CA 2.124 58.439 56.287 0.047 0.000 0.926 32 K CB -0.132 32.392 32.500 0.041 0.000 0.713 32 K HN 0.896 nan 8.250 nan 0.000 0.444 33 K N 0.545 120.963 120.400 0.030 0.000 2.442 33 K HA -0.085 4.235 4.320 -0.001 0.000 0.198 33 K C 1.592 178.214 176.600 0.036 0.000 1.042 33 K CA 1.034 57.337 56.287 0.026 0.000 0.958 33 K CB 0.046 32.555 32.500 0.016 0.000 0.766 33 K HN 0.045 nan 8.250 nan 0.000 0.474 34 R N 0.507 121.033 120.500 0.044 0.000 2.362 34 R HA 0.248 4.588 4.340 -0.001 0.000 0.227 34 R C 0.135 176.478 176.300 0.071 0.000 0.905 34 R CA 0.028 56.160 56.100 0.052 0.000 1.067 34 R CB 0.662 30.990 30.300 0.048 0.000 1.078 34 R HN 0.161 nan 8.270 nan 0.000 0.516 35 A N 1.158 124.022 122.820 0.074 0.000 2.498 35 A HA 0.076 4.396 4.320 -0.001 0.000 0.239 35 A C 1.066 178.725 177.584 0.124 0.000 1.068 35 A CA 0.214 52.304 52.037 0.090 0.000 0.766 35 A CB 0.383 19.422 19.000 0.066 0.000 1.003 35 A HN 0.326 nan 8.150 nan 0.000 0.497 36 S N 0.981 116.798 115.700 0.196 0.000 2.526 36 S HA 0.266 4.735 4.470 -0.001 0.000 0.220 36 S C 0.120 174.940 174.600 0.367 0.000 1.017 36 S CA 0.068 58.417 58.200 0.247 0.000 0.930 36 S CB -0.001 63.337 63.200 0.229 0.000 0.856 36 S HN 1.252 nan 8.310 nan 0.000 0.497 37 W N 1.278 122.621 121.300 0.073 0.000 3.074 37 W HA 0.741 5.400 4.660 -0.001 0.000 0.332 37 W C -1.856 174.742 176.519 0.131 0.000 1.253 37 W CA -1.925 55.478 57.345 0.097 0.000 1.180 37 W CB 0.392 29.888 29.460 0.061 0.000 1.445 37 W HN 0.090 nan 8.180 nan 0.000 0.573 38 I N 0.122 120.813 120.570 0.201 0.000 2.892 38 I HA 0.828 4.997 4.170 -0.001 0.000 0.306 38 I C -1.367 174.868 176.117 0.197 0.000 1.078 38 I CA -1.334 59.989 61.300 0.038 0.000 1.032 38 I CB 1.921 40.012 38.000 0.152 0.000 1.229 38 I HN 0.123 nan 8.210 nan 0.000 0.435 39 V N 4.211 124.158 119.914 0.055 0.000 2.628 39 V HA 0.674 4.793 4.120 -0.001 0.000 0.306 39 V C -0.681 175.543 176.094 0.216 0.000 1.045 39 V CA -0.399 61.986 62.300 0.140 0.000 0.905 39 V CB 1.636 33.459 31.823 -0.001 0.000 0.997 39 V HN 0.748 nan 8.190 nan 0.000 0.436 40 F N 1.360 121.329 119.950 0.031 0.000 2.641 40 F HA 0.986 5.512 4.527 -0.001 0.000 0.308 40 F C -0.167 175.689 175.800 0.093 0.000 1.105 40 F CA -0.456 57.550 58.000 0.010 0.000 0.964 40 F CB 1.793 40.762 39.000 -0.050 0.000 1.294 40 F HN 0.801 nan 8.300 nan 0.000 0.442 41 G N 0.307 109.274 108.800 0.279 0.000 2.506 41 G HA2 0.275 4.234 3.960 -0.001 0.000 0.292 41 G HA3 0.275 4.234 3.960 -0.001 0.000 0.292 41 G C -0.362 174.756 174.900 0.362 0.000 1.425 41 G CA -0.238 45.029 45.100 0.278 0.000 0.788 41 G HN 1.159 nan 8.290 nan 0.000 0.490 42 H N -1.349 117.899 119.070 0.298 0.000 2.421 42 H HA -0.014 4.541 4.556 -0.001 0.000 0.298 42 H C -0.270 175.194 175.328 0.226 0.000 1.087 42 H CA 1.116 57.258 56.048 0.156 0.000 1.330 42 H CB 0.330 30.122 29.762 0.050 0.000 1.388 42 H HN 0.350 nan 8.280 nan 0.000 0.526 43 Y N 0.792 120.869 120.300 -0.371 0.000 2.287 43 Y HA 0.367 4.916 4.550 -0.001 0.000 0.325 43 Y C -1.394 174.439 175.900 -0.112 0.000 1.139 43 Y CA -0.879 57.106 58.100 -0.193 0.000 1.167 43 Y CB 0.794 39.139 38.460 -0.191 0.000 1.158 43 Y HN -0.021 nan 8.280 nan 0.000 0.434 44 L N 5.825 126.908 121.223 -0.233 0.000 2.292 44 L HA 0.667 5.007 4.340 -0.001 0.000 0.284 44 L C 0.156 176.993 176.870 -0.054 0.000 1.065 44 L CA -0.530 54.323 54.840 0.021 0.000 0.806 44 L CB 1.460 43.675 42.059 0.260 0.000 1.175 44 L HN 0.709 nan 8.230 nan 0.000 0.431 45 T N -0.804 113.795 114.554 0.075 0.000 2.906 45 T HA 0.425 4.774 4.350 -0.001 0.000 0.295 45 T C -2.293 172.415 174.700 0.014 0.000 1.061 45 T CA -2.009 59.986 62.100 -0.174 0.000 1.000 45 T CB 2.308 71.119 68.868 -0.096 0.000 1.103 45 T HN 0.164 nan 8.240 nan 0.000 0.486 46 P HA -0.123 nan 4.420 nan 0.000 0.216 46 P C 1.746 179.119 177.300 0.122 0.000 1.154 46 P CA 1.948 65.018 63.100 -0.050 0.000 0.865 46 P CB -0.273 31.302 31.700 -0.207 0.000 0.789 47 A N -0.429 122.413 122.820 0.037 0.000 1.917 47 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 47 A C 2.219 179.842 177.584 0.064 0.000 1.182 47 A CA 1.972 54.035 52.037 0.043 0.000 0.633 47 A CB -1.389 17.616 19.000 0.007 0.000 0.819 47 A HN 0.255 nan 8.150 nan 0.000 0.448 48 Q N -1.676 118.175 119.800 0.085 0.000 2.119 48 Q HA -0.092 4.247 4.340 -0.001 0.000 0.201 48 Q C 1.735 177.716 176.000 -0.031 0.000 0.972 48 Q CA 1.518 57.320 55.803 -0.001 0.000 0.847 48 Q CB -0.278 28.428 28.738 -0.052 0.000 0.903 48 Q HN 0.756 nan 8.270 nan 0.000 0.433 49 F N 0.986 120.948 119.950 0.021 0.000 2.325 49 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 49 F C 1.927 177.718 175.800 -0.015 0.000 1.090 49 F CA 0.881 58.876 58.000 -0.009 0.000 1.392 49 F CB 0.153 39.135 39.000 -0.030 0.000 1.053 49 F HN 0.076 nan 8.300 nan 0.000 0.521 50 E N -0.035 120.271 120.200 0.176 0.000 2.152 50 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 50 E C 1.562 178.240 176.600 0.131 0.000 0.983 50 E CA 1.039 57.524 56.400 0.143 0.000 0.818 50 E CB -0.079 29.697 29.700 0.127 0.000 0.758 50 E HN 0.326 nan 8.360 nan 0.000 0.467 51 D N 0.587 121.028 120.400 0.069 0.000 2.117 51 D HA -0.155 4.485 4.640 -0.001 0.000 0.198 51 D C 1.874 178.228 176.300 0.090 0.000 0.982 51 D CA 0.879 54.909 54.000 0.050 0.000 0.828 51 D CB -0.141 40.636 40.800 -0.038 0.000 0.967 51 D HN 0.144 nan 8.370 nan 0.000 0.464 52 M N 0.747 120.356 119.600 0.015 0.000 2.117 52 M HA -0.176 4.304 4.480 -0.001 0.000 0.262 52 M C 1.156 177.489 176.300 0.055 0.000 1.065 52 M CA 1.532 56.830 55.300 -0.002 0.000 1.114 52 M CB 0.146 32.687 32.600 -0.098 0.000 1.361 52 M HN -0.207 nan 8.290 nan 0.000 0.408 53 D N -0.013 120.437 120.400 0.083 0.000 2.097 53 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 53 D C 1.678 178.049 176.300 0.117 0.000 0.989 53 D CA 1.423 55.476 54.000 0.088 0.000 0.827 53 D CB -0.623 40.242 40.800 0.109 0.000 0.966 53 D HN 0.445 nan 8.370 nan 0.000 0.456 54 F N 0.148 120.132 119.950 0.056 0.000 2.126 54 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 54 F C 2.118 177.955 175.800 0.061 0.000 1.096 54 F CA 1.161 59.197 58.000 0.060 0.000 1.255 54 F CB -0.195 38.847 39.000 0.070 0.000 0.997 54 F HN -0.116 nan 8.300 nan 0.000 0.479 55 F N 0.877 120.923 119.950 0.159 0.000 2.234 55 F HA -0.062 4.465 4.527 -0.001 0.000 0.296 55 F C 2.559 178.280 175.800 -0.131 0.000 1.089 55 F CA 1.699 59.726 58.000 0.045 0.000 1.343 55 F CB -0.690 38.332 39.000 0.038 0.000 1.040 55 F HN 0.036 nan 8.300 nan 0.000 0.498 56 T N -3.374 111.108 114.554 -0.121 0.000 3.107 56 T HA 0.105 4.455 4.350 -0.001 0.000 0.249 56 T C 0.749 175.328 174.700 -0.202 0.000 1.096 56 T CA 0.493 62.430 62.100 -0.272 0.000 1.012 56 T CB -0.801 67.789 68.868 -0.464 0.000 0.977 56 T HN 0.366 nan 8.240 nan 0.000 0.527 57 N N 1.424 120.004 118.700 -0.200 0.000 2.735 57 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 57 N C -0.217 175.255 175.510 -0.063 0.000 1.083 57 N CA 1.012 53.958 53.050 -0.174 0.000 0.703 57 N CB -0.693 37.670 38.487 -0.206 0.000 1.005 57 N HN 0.889 nan 8.380 nan 0.000 0.550 58 R N -1.507 118.994 120.500 0.001 0.000 2.692 58 R HA 0.374 4.714 4.340 -0.001 0.000 0.269 58 R C -1.544 174.851 176.300 0.159 0.000 1.030 58 R CA -0.850 55.303 56.100 0.088 0.000 0.882 58 R CB 0.363 30.722 30.300 0.099 0.000 1.250 58 R HN -0.024 nan 8.270 nan 0.000 0.465 59 F N 2.582 122.570 119.950 0.064 0.000 2.438 59 F HA 0.335 4.861 4.527 -0.001 0.000 0.360 59 F C -0.355 175.513 175.800 0.113 0.000 1.118 59 F CA -0.488 57.560 58.000 0.080 0.000 1.164 59 F CB 0.772 39.802 39.000 0.050 0.000 1.131 59 F HN 0.398 nan 8.300 nan 0.000 0.527 60 N N 6.199 124.756 118.700 -0.238 0.000 2.439 60 N HA 0.291 5.030 4.740 -0.001 0.000 0.243 60 N C -0.336 175.035 175.510 -0.231 0.000 1.088 60 N CA -0.147 52.876 53.050 -0.046 0.000 0.940 60 N CB 1.238 39.823 38.487 0.164 0.000 1.180 60 N HN 0.626 nan 8.380 nan 0.000 0.505 61 A N 3.169 125.951 122.820 -0.062 0.000 2.322 61 A HA 0.508 4.827 4.320 -0.001 0.000 0.269 61 A C 0.363 177.869 177.584 -0.130 0.000 1.094 61 A CA -0.398 51.599 52.037 -0.067 0.000 0.807 61 A CB 0.492 19.572 19.000 0.133 0.000 1.047 61 A HN 0.640 nan 8.150 nan 0.000 0.487 62 I N 2.112 122.546 120.570 -0.226 0.000 2.377 62 I HA 0.163 4.332 4.170 -0.001 0.000 0.293 62 I C 0.245 176.395 176.117 0.054 0.000 0.987 62 I CA -0.466 60.725 61.300 -0.181 0.000 1.185 62 I CB 1.663 39.413 38.000 -0.416 0.000 1.341 62 I HN 0.576 nan 8.210 nan 0.000 0.455 63 L N 3.758 125.016 121.223 0.059 0.000 2.179 63 L HA 0.166 4.505 4.340 -0.001 0.000 0.208 63 L C 0.319 177.280 176.870 0.153 0.000 1.096 63 L CA 1.468 56.376 54.840 0.113 0.000 0.779 63 L CB -0.392 41.717 42.059 0.083 0.000 0.922 63 L HN 0.597 nan 8.230 nan 0.000 0.443 64 D N -1.821 118.687 120.400 0.180 0.000 2.706 64 D HA 0.443 5.082 4.640 -0.001 0.000 0.227 64 D C -1.247 175.207 176.300 0.257 0.000 1.233 64 D CA -0.277 53.850 54.000 0.213 0.000 0.768 64 D CB 1.223 42.182 40.800 0.266 0.000 1.490 64 D HN -0.200 nan 8.370 nan 0.000 0.458 65 M N 1.849 121.570 119.600 0.202 0.000 2.457 65 M HA 0.698 5.177 4.480 -0.001 0.000 0.300 65 M C -1.144 175.297 176.300 0.234 0.000 1.141 65 M CA -0.782 54.557 55.300 0.065 0.000 0.901 65 M CB 2.466 35.049 32.600 -0.029 0.000 1.687 65 M HN 0.522 nan 8.290 nan 0.000 0.449 66 W N 0.443 121.743 121.300 -0.001 0.000 3.003 66 W HA 0.731 5.391 4.660 -0.001 0.000 0.362 66 W C -1.993 174.571 176.519 0.076 0.000 1.213 66 W CA -0.953 56.388 57.345 -0.006 0.000 1.157 66 W CB 0.896 30.388 29.460 0.053 0.000 1.493 66 W HN 0.323 nan 8.180 nan 0.000 0.589 67 K N 1.098 121.677 120.400 0.298 0.000 2.207 67 K HA 0.644 4.963 4.320 -0.001 0.000 0.255 67 K C -1.537 175.263 176.600 0.334 0.000 0.941 67 K CA -1.123 55.275 56.287 0.184 0.000 0.825 67 K CB 2.542 35.094 32.500 0.085 0.000 1.119 67 K HN 0.373 nan 8.250 nan 0.000 0.430 68 V N 2.719 122.791 119.914 0.263 0.000 2.357 68 V HA 0.311 4.431 4.120 -0.001 0.000 0.281 68 V C 0.706 176.965 176.094 0.275 0.000 1.015 68 V CA -0.183 62.293 62.300 0.293 0.000 0.827 68 V CB 0.477 32.457 31.823 0.262 0.000 1.018 68 V HN 1.156 nan 8.190 nan 0.000 0.432 69 G N 6.025 114.945 108.800 0.200 0.000 2.651 69 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.315 69 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.315 69 G C 0.902 175.835 174.900 0.054 0.000 1.258 69 G CA 0.989 46.167 45.100 0.130 0.000 1.002 69 G HN 1.040 nan 8.290 nan 0.000 0.551 70 R N -0.120 120.338 120.500 -0.070 0.000 2.313 70 R HA 0.291 4.630 4.340 -0.001 0.000 0.199 70 R C 0.382 176.570 176.300 -0.186 0.000 0.958 70 R CA 0.440 56.444 56.100 -0.161 0.000 1.047 70 R CB -0.116 30.037 30.300 -0.244 0.000 0.955 70 R HN 0.445 nan 8.270 nan 0.000 0.481 71 Y N 1.739 122.111 120.300 0.120 0.000 2.301 71 Y HA 0.277 4.826 4.550 -0.001 0.000 0.325 71 Y C 0.062 175.994 175.900 0.054 0.000 1.203 71 Y CA -0.790 57.389 58.100 0.131 0.000 1.255 71 Y CB 1.054 39.607 38.460 0.156 0.000 1.232 71 Y HN 0.010 nan 8.280 nan 0.000 0.501 72 E N 1.436 121.758 120.200 0.202 0.000 2.187 72 E HA 0.593 4.942 4.350 -0.001 0.000 0.268 72 E C -1.450 175.121 176.600 -0.048 0.000 0.896 72 E CA -0.767 55.648 56.400 0.025 0.000 0.766 72 E CB 2.099 31.806 29.700 0.012 0.000 1.142 72 E HN 0.275 nan 8.360 nan 0.000 0.408 73 V N 1.565 121.257 119.914 -0.370 0.000 2.604 73 V HA 0.744 4.863 4.120 -0.001 0.000 0.305 73 V C -0.498 175.165 176.094 -0.719 0.000 1.043 73 V CA -0.847 61.096 62.300 -0.593 0.000 0.888 73 V CB 1.709 32.829 31.823 -1.172 0.000 0.995 73 V HN 0.767 nan 8.190 nan 0.000 0.429 74 A N 4.202 126.773 122.820 -0.416 0.000 2.319 74 A HA 0.797 5.117 4.320 -0.001 0.000 0.310 74 A C -1.087 176.350 177.584 -0.245 0.000 1.152 74 A CA -0.553 51.303 52.037 -0.301 0.000 0.783 74 A CB 1.190 20.103 19.000 -0.145 0.000 1.184 74 A HN 0.815 nan 8.150 nan 0.000 0.474 75 L N 4.017 125.183 121.223 -0.095 0.000 2.313 75 L HA 0.487 4.826 4.340 -0.001 0.000 0.282 75 L C -0.266 176.497 176.870 -0.178 0.000 1.092 75 L CA 0.161 54.999 54.840 -0.002 0.000 0.831 75 L CB 0.459 42.678 42.059 0.266 0.000 1.159 75 L HN 0.649 nan 8.230 nan 0.000 0.442 76 M N 3.120 122.454 119.600 -0.445 0.000 2.423 76 M HA 0.300 4.779 4.480 -0.001 0.000 0.335 76 M C -0.217 175.881 176.300 -0.336 0.000 1.177 76 M CA -0.682 54.230 55.300 -0.646 0.000 1.038 76 M CB 1.109 32.687 32.600 -1.703 0.000 1.641 76 M HN 0.531 nan 8.290 nan 0.000 0.455 77 D N 0.584 120.913 120.400 -0.117 0.000 2.360 77 D HA 0.520 5.160 4.640 -0.001 0.000 0.242 77 D C 0.890 177.334 176.300 0.239 0.000 1.184 77 D CA 1.530 55.569 54.000 0.064 0.000 0.930 77 D CB 0.815 41.664 40.800 0.082 0.000 1.161 77 D HN 0.808 nan 8.370 nan 0.000 0.447 78 G N 1.421 110.357 108.800 0.227 0.000 2.569 78 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.259 78 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.259 78 G C -0.561 174.520 174.900 0.302 0.000 1.263 78 G CA 0.388 45.632 45.100 0.239 0.000 0.928 78 G HN 0.844 nan 8.290 nan 0.000 0.572 79 E N -1.321 118.916 120.200 0.062 0.000 2.312 79 E HA 0.641 4.990 4.350 -0.001 0.000 0.267 79 E C -0.698 175.368 176.600 -0.889 0.000 0.894 79 E CA -1.240 55.021 56.400 -0.233 0.000 0.773 79 E CB 2.103 31.720 29.700 -0.138 0.000 1.241 79 E HN 0.948 nan 8.360 nan 0.000 0.432 80 L N 3.043 123.526 121.223 -1.233 0.000 2.407 80 L HA 0.213 4.552 4.340 -0.001 0.000 0.282 80 L C -0.223 176.259 176.870 -0.647 0.000 1.110 80 L CA 0.506 54.512 54.840 -1.391 0.000 0.863 80 L CB 0.340 41.788 42.059 -1.018 0.000 1.207 80 L HN 0.769 nan 8.230 nan 0.000 0.454 81 T N 0.258 114.546 114.554 -0.444 0.000 2.912 81 T HA 0.345 4.694 4.350 -0.001 0.000 0.280 81 T C 1.294 175.936 174.700 -0.097 0.000 0.989 81 T CA -0.132 61.890 62.100 -0.130 0.000 0.995 81 T CB 1.237 70.129 68.868 0.040 0.000 1.077 81 T HN 0.642 nan 8.240 nan 0.000 0.531 82 S N 0.175 115.838 115.700 -0.062 0.000 2.399 82 S HA -0.151 4.318 4.470 -0.001 0.000 0.231 82 S C 1.579 176.178 174.600 -0.000 0.000 1.022 82 S CA 1.113 59.288 58.200 -0.042 0.000 0.983 82 S CB -0.746 62.442 63.200 -0.019 0.000 0.803 82 S HN 0.775 nan 8.310 nan 0.000 0.480 83 E N 1.093 121.306 120.200 0.021 0.000 2.110 83 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 83 E C 1.881 178.530 176.600 0.082 0.000 0.988 83 E CA 1.465 57.930 56.400 0.108 0.000 0.804 83 E CB -0.498 29.156 29.700 -0.076 0.000 0.745 83 E HN 0.771 nan 8.360 nan 0.000 0.458 84 H N 0.472 119.483 119.070 -0.098 0.000 2.321 84 H HA -0.057 4.498 4.556 -0.001 0.000 0.300 84 H C 1.849 176.982 175.328 -0.325 0.000 1.087 84 H CA 1.679 57.596 56.048 -0.218 0.000 1.319 84 H CB 0.050 29.528 29.762 -0.473 0.000 1.379 84 H HN 0.228 nan 8.280 nan 0.000 0.501 85 E N -0.325 119.706 120.200 -0.282 0.000 2.085 85 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 85 E C 2.064 178.582 176.600 -0.137 0.000 0.994 85 E CA 1.646 57.808 56.400 -0.398 0.000 0.801 85 E CB -0.160 29.406 29.700 -0.222 0.000 0.743 85 E HN 0.461 nan 8.360 nan 0.000 0.453 86 T N 1.582 116.091 114.554 -0.076 0.000 2.674 86 T HA -0.157 4.192 4.350 -0.001 0.000 0.265 86 T C 1.971 176.531 174.700 -0.234 0.000 1.039 86 T CA 0.982 63.025 62.100 -0.095 0.000 1.150 86 T CB -0.254 68.601 68.868 -0.023 0.000 0.864 86 T HN 0.037 nan 8.240 nan 0.000 0.427 87 I N 0.765 121.135 120.570 -0.332 0.000 2.394 87 I HA -0.012 4.157 4.170 -0.001 0.000 0.251 87 I C 1.929 177.921 176.117 -0.209 0.000 1.136 87 I CA 1.018 62.085 61.300 -0.388 0.000 1.425 87 I CB -0.327 37.470 38.000 -0.338 0.000 1.079 87 I HN 0.205 nan 8.210 nan 0.000 0.425 88 L N -0.340 120.804 121.223 -0.131 0.000 2.072 88 L HA -0.182 4.158 4.340 -0.001 0.000 0.205 88 L C 2.466 179.353 176.870 0.028 0.000 1.079 88 L CA 1.213 56.028 54.840 -0.043 0.000 0.752 88 L CB -0.602 41.475 42.059 0.030 0.000 0.906 88 L HN 0.090 nan 8.230 nan 0.000 0.436 89 K N 0.114 120.580 120.400 0.109 0.000 2.032 89 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 89 K C 2.248 178.836 176.600 -0.021 0.000 1.048 89 K CA 1.457 57.858 56.287 0.190 0.000 0.927 89 K CB -0.322 32.290 32.500 0.186 0.000 0.712 89 K HN 0.288 nan 8.250 nan 0.000 0.441 90 A N 1.262 124.019 122.820 -0.105 0.000 1.908 90 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 90 A C 2.050 179.517 177.584 -0.195 0.000 1.181 90 A CA 1.423 53.367 52.037 -0.155 0.000 0.627 90 A CB -0.648 18.225 19.000 -0.211 0.000 0.818 90 A HN 0.201 nan 8.150 nan 0.000 0.445 91 L N -1.348 119.747 121.223 -0.214 0.000 2.465 91 L HA -0.026 4.313 4.340 -0.001 0.000 0.224 91 L C 0.369 177.028 176.870 -0.352 0.000 1.145 91 L CA 0.684 55.385 54.840 -0.231 0.000 0.834 91 L CB -0.457 41.480 42.059 -0.203 0.000 0.944 91 L HN 0.485 nan 8.230 nan 0.000 0.451 92 E N 0.319 120.181 120.200 -0.563 0.000 2.416 92 E HA -0.205 4.144 4.350 -0.001 0.000 0.249 92 E C -0.528 175.523 176.600 -0.914 0.000 1.124 92 E CA 0.068 55.661 56.400 -1.344 0.000 0.732 92 E CB -1.386 27.692 29.700 -1.037 0.000 1.286 92 E HN 0.382 nan 8.360 nan 0.000 0.394 93 L N 0.594 121.575 121.223 -0.402 0.000 2.325 93 L HA 0.396 4.735 4.340 -0.001 0.000 0.278 93 L C 0.795 177.715 176.870 0.083 0.000 1.023 93 L CA -0.882 53.877 54.840 -0.136 0.000 0.811 93 L CB 1.085 43.072 42.059 -0.119 0.000 1.249 93 L HN 0.004 nan 8.230 nan 0.000 0.431 94 D N 1.096 121.408 120.400 -0.147 0.000 2.354 94 D HA 0.419 5.058 4.640 -0.001 0.000 0.247 94 D C -1.036 175.015 176.300 -0.415 0.000 1.138 94 D CA 0.362 54.071 54.000 -0.485 0.000 0.958 94 D CB 1.650 41.730 40.800 -1.201 0.000 1.144 94 D HN 0.349 nan 8.370 nan 0.000 0.458 95 Y N -2.332 117.837 120.300 -0.220 0.000 2.656 95 Y HA 0.666 5.216 4.550 -0.001 0.000 0.334 95 Y C -1.646 174.403 175.900 0.249 0.000 1.179 95 Y CA -1.308 56.863 58.100 0.118 0.000 1.050 95 Y CB 1.051 39.648 38.460 0.229 0.000 1.308 95 Y HN 0.421 nan 8.280 nan 0.000 0.456 96 A N 1.615 124.757 122.820 0.537 0.000 2.577 96 A HA 0.713 5.033 4.320 -0.001 0.000 0.297 96 A C -1.611 176.212 177.584 0.398 0.000 1.060 96 A CA -1.178 51.085 52.037 0.378 0.000 0.697 96 A CB 1.484 20.672 19.000 0.313 0.000 1.281 96 A HN 0.794 nan 8.150 nan 0.000 0.402 97 R N 1.227 121.901 120.500 0.289 0.000 2.390 97 R HA 0.449 4.788 4.340 -0.001 0.000 0.291 97 R C 0.688 177.104 176.300 0.193 0.000 1.070 97 R CA -0.078 56.170 56.100 0.247 0.000 1.014 97 R CB 0.636 31.030 30.300 0.158 0.000 1.007 97 R HN 0.742 nan 8.270 nan 0.000 0.466 98 I N -1.283 119.398 120.570 0.185 0.000 3.941 98 I HA 0.171 4.340 4.170 -0.001 0.000 0.335 98 I C 0.269 176.448 176.117 0.103 0.000 1.402 98 I CA -0.319 61.063 61.300 0.138 0.000 1.112 98 I CB 0.287 38.371 38.000 0.141 0.000 1.043 98 I HN 0.470 nan 8.210 nan 0.000 0.395 99 Q N 2.337 122.196 119.800 0.098 0.000 2.337 99 Q HA -0.010 4.330 4.340 -0.001 0.000 0.270 99 Q C -0.158 175.881 176.000 0.064 0.000 1.002 99 Q CA 0.731 56.577 55.803 0.072 0.000 0.888 99 Q CB 0.503 29.279 28.738 0.063 0.000 1.222 99 Q HN 0.438 nan 8.270 nan 0.000 0.400 100 D N 0.687 121.119 120.400 0.053 0.000 2.911 100 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 100 D C -0.767 175.579 176.300 0.076 0.000 1.041 100 D CA 0.630 54.665 54.000 0.057 0.000 1.013 100 D CB -1.301 39.532 40.800 0.055 0.000 1.093 100 D HN 0.299 nan 8.370 nan 0.000 0.431 101 V N 1.709 121.668 119.914 0.074 0.000 2.485 101 V HA 0.184 4.304 4.120 -0.001 0.000 0.287 101 V C -1.433 174.718 176.094 0.095 0.000 1.022 101 V CA -0.698 61.649 62.300 0.077 0.000 1.067 101 V CB 0.600 32.457 31.823 0.057 0.000 0.967 101 V HN -0.039 nan 8.190 nan 0.000 0.479 102 P HA 0.046 nan 4.420 nan 0.000 0.271 102 P C -0.640 176.770 177.300 0.182 0.000 1.238 102 P CA -0.167 63.061 63.100 0.213 0.000 0.794 102 P CB 0.387 32.294 31.700 0.346 0.000 0.959 103 D N 0.845 121.382 120.400 0.228 0.000 2.373 103 D HA 0.122 4.761 4.640 -0.001 0.000 0.227 103 D C 1.046 177.465 176.300 0.198 0.000 1.091 103 D CA -0.200 53.879 54.000 0.131 0.000 0.840 103 D CB 0.436 41.307 40.800 0.118 0.000 1.060 103 D HN 0.190 nan 8.370 nan 0.000 0.502 104 L N 2.606 123.752 121.223 -0.128 0.000 2.261 104 L HA -0.161 4.178 4.340 -0.001 0.000 0.216 104 L C 2.217 179.063 176.870 -0.040 0.000 1.114 104 L CA 1.541 56.114 54.840 -0.446 0.000 0.777 104 L CB -0.281 41.021 42.059 -1.262 0.000 0.910 104 L HN 0.523 nan 8.230 nan 0.000 0.440 105 T N -4.072 110.513 114.554 0.052 0.000 3.100 105 T HA 0.050 4.400 4.350 -0.001 0.000 0.253 105 T C 0.727 175.532 174.700 0.174 0.000 1.118 105 T CA -0.024 62.166 62.100 0.150 0.000 1.058 105 T CB -0.001 68.916 68.868 0.080 0.000 0.953 105 T HN 0.156 nan 8.240 nan 0.000 0.515 106 K N 1.801 122.325 120.400 0.205 0.000 2.156 106 K HA 0.491 4.810 4.320 -0.001 0.000 0.250 106 K C -3.048 173.642 176.600 0.149 0.000 0.955 106 K CA -2.654 53.720 56.287 0.145 0.000 0.855 106 K CB 1.064 33.623 32.500 0.099 0.000 1.101 106 K HN -0.054 nan 8.250 nan 0.000 0.434 107 P HA -0.001 nan 4.420 nan 0.000 0.264 107 P C -0.495 176.552 177.300 -0.421 0.000 1.183 107 P CA 0.187 63.221 63.100 -0.110 0.000 0.763 107 P CB 0.616 32.262 31.700 -0.089 0.000 0.807 108 G N 1.586 109.825 108.800 -0.935 0.000 2.682 108 G HA2 0.641 4.600 3.960 -0.001 0.000 0.290 108 G HA3 0.641 4.600 3.960 -0.001 0.000 0.290 108 G C -2.258 171.850 174.900 -1.321 0.000 1.425 108 G CA -0.533 43.559 45.100 -1.680 0.000 0.807 108 G HN 0.551 nan 8.290 nan 0.000 0.482 109 L N -0.068 120.506 121.223 -1.082 0.000 2.455 109 L HA 0.848 5.188 4.340 -0.001 0.000 0.264 109 L C -1.498 175.259 176.870 -0.188 0.000 0.968 109 L CA -0.800 53.789 54.840 -0.418 0.000 0.827 109 L CB 2.012 43.937 42.059 -0.224 0.000 1.317 109 L HN 0.661 nan 8.230 nan 0.000 0.407 110 I N 4.652 125.264 120.570 0.070 0.000 2.509 110 I HA 0.726 4.896 4.170 -0.001 0.000 0.293 110 I C -1.405 174.762 176.117 0.084 0.000 1.020 110 I CA -0.736 60.647 61.300 0.137 0.000 1.088 110 I CB 1.959 40.102 38.000 0.239 0.000 1.267 110 I HN 0.458 nan 8.210 nan 0.000 0.430 111 V N 7.742 127.696 119.914 0.066 0.000 2.487 111 V HA 0.503 4.623 4.120 -0.001 0.000 0.298 111 V C -0.530 175.594 176.094 0.051 0.000 1.028 111 V CA -0.502 61.838 62.300 0.066 0.000 0.860 111 V CB 1.511 33.370 31.823 0.060 0.000 0.991 111 V HN 0.498 nan 8.190 nan 0.000 0.427 112 L N 3.048 124.298 121.223 0.046 0.000 2.341 112 L HA 0.662 5.001 4.340 -0.001 0.000 0.267 112 L C -0.431 176.455 176.870 0.028 0.000 1.009 112 L CA -0.527 54.325 54.840 0.020 0.000 0.819 112 L CB 1.662 43.712 42.059 -0.016 0.000 1.323 112 L HN 0.532 nan 8.230 nan 0.000 0.425 113 D N 1.312 121.724 120.400 0.020 0.000 2.249 113 D HA 0.242 4.881 4.640 -0.001 0.000 0.246 113 D C 0.433 176.740 176.300 0.011 0.000 1.114 113 D CA -0.299 53.715 54.000 0.023 0.000 0.854 113 D CB 1.050 41.865 40.800 0.026 0.000 1.132 113 D HN 0.317 nan 8.370 nan 0.000 0.461 114 M N 2.427 122.034 119.600 0.011 0.000 2.752 114 M HA 0.164 4.643 4.480 -0.001 0.000 0.214 114 M C -0.786 175.507 176.300 -0.012 0.000 1.123 114 M CA 0.455 55.755 55.300 0.000 0.000 1.017 114 M CB -1.674 30.932 32.600 0.011 0.000 1.785 114 M HN 0.386 nan 8.290 nan 0.000 0.499 115 D N -2.210 118.189 120.400 -0.002 0.000 3.459 115 D HA -0.059 4.580 4.640 -0.001 0.000 0.307 115 D C -0.553 175.750 176.300 0.004 0.000 0.977 115 D CA -0.043 53.957 54.000 0.000 0.000 0.763 115 D CB 0.350 41.132 40.800 -0.030 0.000 2.304 115 D HN 0.212 nan 8.370 nan 0.000 0.542 116 S N -0.799 114.910 115.700 0.014 0.000 2.558 116 S HA 0.212 4.681 4.470 -0.001 0.000 0.288 116 S C 1.658 176.258 174.600 -0.001 0.000 1.318 116 S CA 0.734 58.942 58.200 0.013 0.000 1.056 116 S CB 0.884 64.093 63.200 0.016 0.000 0.853 116 S HN 0.614 nan 8.310 nan 0.000 0.505 117 T N 0.098 114.657 114.554 0.008 0.000 2.946 117 T HA -0.106 4.243 4.350 -0.001 0.000 0.271 117 T C 1.724 176.431 174.700 0.012 0.000 1.104 117 T CA 0.958 63.070 62.100 0.020 0.000 1.114 117 T CB -0.692 68.203 68.868 0.046 0.000 0.867 117 T HN 0.889 nan 8.240 nan 0.000 0.513 118 A N 1.445 124.267 122.820 0.004 0.000 1.930 118 A HA 0.303 4.623 4.320 -0.001 0.000 0.215 118 A C 2.267 179.842 177.584 -0.016 0.000 1.176 118 A CA 0.775 52.812 52.037 -0.000 0.000 0.632 118 A CB -0.523 18.478 19.000 0.002 0.000 0.819 118 A HN 0.588 nan 8.150 nan 0.000 0.445 119 I N -0.712 119.844 120.570 -0.024 0.000 3.111 119 I HA -0.164 4.005 4.170 -0.001 0.000 0.272 119 I C 2.266 178.336 176.117 -0.078 0.000 1.268 119 I CA 0.788 62.062 61.300 -0.043 0.000 1.467 119 I CB -0.145 37.832 38.000 -0.038 0.000 1.087 119 I HN 0.431 nan 8.210 nan 0.000 0.467 120 Q N 0.144 119.897 119.800 -0.078 0.000 2.373 120 Q HA 0.117 4.456 4.340 -0.001 0.000 0.210 120 Q C 2.285 178.222 176.000 -0.105 0.000 0.913 120 Q CA 0.590 56.316 55.803 -0.129 0.000 0.911 120 Q CB 0.496 29.157 28.738 -0.128 0.000 1.040 120 Q HN 0.474 nan 8.270 nan 0.000 0.521 121 I N 1.100 121.640 120.570 -0.051 0.000 2.252 121 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 121 I C 2.542 178.644 176.117 -0.025 0.000 1.102 121 I CA 1.071 62.355 61.300 -0.026 0.000 1.385 121 I CB -0.184 37.815 38.000 -0.002 0.000 1.064 121 I HN 0.339 nan 8.210 nan 0.000 0.414 122 E N 0.732 120.913 120.200 -0.032 0.000 2.077 122 E HA -0.299 4.051 4.350 -0.001 0.000 0.193 122 E C 2.371 178.949 176.600 -0.037 0.000 0.989 122 E CA 1.761 58.144 56.400 -0.028 0.000 0.800 122 E CB -0.319 29.363 29.700 -0.029 0.000 0.746 122 E HN 0.528 nan 8.360 nan 0.000 0.452 123 C N 0.493 119.747 119.300 -0.077 0.000 2.413 123 C HA -0.129 4.330 4.460 -0.001 0.000 0.277 123 C C 2.841 177.817 174.990 -0.023 0.000 1.228 123 C CA 1.034 59.987 59.018 -0.108 0.000 1.731 123 C CB -1.192 26.398 27.740 -0.250 0.000 2.042 123 C HN 0.514 nan 8.230 nan 0.000 0.468 124 I N 0.651 121.215 120.570 -0.009 0.000 2.315 124 I HA -0.119 4.050 4.170 -0.001 0.000 0.248 124 I C 2.114 178.277 176.117 0.076 0.000 1.117 124 I CA 1.584 62.940 61.300 0.094 0.000 1.404 124 I CB -0.597 37.452 38.000 0.082 0.000 1.071 124 I HN 0.336 nan 8.210 nan 0.000 0.419 125 D N 0.623 121.043 120.400 0.034 0.000 2.219 125 D HA -0.146 4.494 4.640 -0.001 0.000 0.205 125 D C 2.135 178.453 176.300 0.030 0.000 0.970 125 D CA 0.958 54.975 54.000 0.028 0.000 0.851 125 D CB -0.035 40.774 40.800 0.014 0.000 0.943 125 D HN 0.286 nan 8.370 nan 0.000 0.488 126 E N 0.219 120.437 120.200 0.030 0.000 2.112 126 E HA 0.007 4.356 4.350 -0.001 0.000 0.190 126 E C 2.436 179.066 176.600 0.050 0.000 0.979 126 E CA 0.057 56.476 56.400 0.032 0.000 0.814 126 E CB 0.077 29.790 29.700 0.022 0.000 0.762 126 E HN 0.386 nan 8.360 nan 0.000 0.460 127 I N 1.041 121.659 120.570 0.080 0.000 2.226 127 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 127 I C 2.477 178.628 176.117 0.056 0.000 1.100 127 I CA 1.082 62.438 61.300 0.093 0.000 1.374 127 I CB -0.370 37.729 38.000 0.166 0.000 1.057 127 I HN -0.016 nan 8.210 nan 0.000 0.413 128 A N 0.608 123.461 122.820 0.055 0.000 1.877 128 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 128 A C 2.432 180.028 177.584 0.021 0.000 1.186 128 A CA 1.549 53.607 52.037 0.034 0.000 0.620 128 A CB -0.482 18.540 19.000 0.035 0.000 0.822 128 A HN 0.238 nan 8.150 nan 0.000 0.443 129 K N -0.250 120.164 120.400 0.022 0.000 2.057 129 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 129 K C 1.922 178.529 176.600 0.012 0.000 1.049 129 K CA 1.202 57.498 56.287 0.015 0.000 0.931 129 K CB -0.342 32.166 32.500 0.015 0.000 0.714 129 K HN 0.535 nan 8.250 nan 0.000 0.440 130 L N 0.159 121.391 121.223 0.016 0.000 2.093 130 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 130 L C 2.372 179.243 176.870 0.002 0.000 1.085 130 L CA 1.120 55.966 54.840 0.010 0.000 0.755 130 L CB -0.426 41.642 42.059 0.015 0.000 0.904 130 L HN 0.162 nan 8.230 nan 0.000 0.435 131 A N -0.666 122.155 122.820 0.002 0.000 2.167 131 A HA 0.185 4.504 4.320 -0.001 0.000 0.214 131 A C 1.782 179.361 177.584 -0.007 0.000 1.151 131 A CA 0.936 52.968 52.037 -0.008 0.000 0.735 131 A CB -0.368 18.626 19.000 -0.011 0.000 0.802 131 A HN 0.548 nan 8.150 nan 0.000 0.467 132 G N -1.735 107.064 108.800 -0.002 0.000 2.157 132 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.248 132 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.248 132 G C 0.694 175.594 174.900 -0.001 0.000 0.979 132 G CA 0.747 45.846 45.100 -0.002 0.000 0.650 132 G HN 1.654 nan 8.290 nan 0.000 0.529 133 V N -1.786 118.128 119.914 0.001 0.000 3.006 133 V HA 0.692 4.812 4.120 -0.001 0.000 0.357 133 V C 1.987 178.084 176.094 0.006 0.000 1.377 133 V CA 0.945 63.246 62.300 0.001 0.000 1.198 133 V CB -0.049 31.773 31.823 -0.001 0.000 1.216 133 V HN 0.877 nan 8.190 nan 0.000 0.520 134 G N 1.040 109.844 108.800 0.008 0.000 2.507 134 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.221 134 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.221 134 G C 1.269 176.175 174.900 0.009 0.000 1.119 134 G CA 1.427 46.533 45.100 0.011 0.000 0.751 134 G HN 0.667 nan 8.290 nan 0.000 0.574 135 E N -0.044 120.160 120.200 0.006 0.000 2.086 135 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 135 E C 2.378 178.981 176.600 0.005 0.000 0.975 135 E CA 0.709 57.113 56.400 0.005 0.000 0.813 135 E CB 0.058 29.761 29.700 0.004 0.000 0.768 135 E HN 0.375 nan 8.360 nan 0.000 0.457 136 E N 0.324 120.527 120.200 0.004 0.000 2.070 136 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 136 E C 2.059 178.662 176.600 0.005 0.000 1.004 136 E CA 1.439 57.840 56.400 0.003 0.000 0.805 136 E CB -0.233 29.467 29.700 0.001 0.000 0.744 136 E HN 0.105 nan 8.360 nan 0.000 0.451 137 V N 0.684 120.603 119.914 0.008 0.000 2.490 137 V HA -0.266 3.853 4.120 -0.001 0.000 0.250 137 V C 2.085 178.186 176.094 0.011 0.000 1.061 137 V CA 1.705 64.012 62.300 0.012 0.000 1.064 137 V CB -0.759 31.076 31.823 0.020 0.000 0.670 137 V HN 0.360 nan 8.190 nan 0.000 0.461 138 A N -0.201 122.625 122.820 0.010 0.000 1.872 138 A HA -0.198 4.122 4.320 -0.001 0.000 0.214 138 A C 2.145 179.733 177.584 0.008 0.000 1.187 138 A CA 1.543 53.585 52.037 0.009 0.000 0.614 138 A CB -0.471 18.534 19.000 0.008 0.000 0.826 138 A HN 0.574 nan 8.150 nan 0.000 0.442 139 E N -0.258 119.946 120.200 0.006 0.000 2.171 139 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 139 E C 1.836 178.439 176.600 0.005 0.000 0.997 139 E CA 1.393 57.796 56.400 0.005 0.000 0.810 139 E CB -0.259 29.443 29.700 0.004 0.000 0.738 139 E HN 0.437 nan 8.360 nan 0.000 0.467 140 V N 0.666 120.582 119.914 0.005 0.000 2.488 140 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 140 V C 2.176 178.273 176.094 0.005 0.000 1.046 140 V CA 1.840 64.142 62.300 0.003 0.000 1.053 140 V CB -0.399 31.424 31.823 0.000 0.000 0.679 140 V HN 0.297 nan 8.190 nan 0.000 0.458 141 T N -0.075 114.483 114.554 0.007 0.000 2.821 141 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 141 T C 1.874 176.582 174.700 0.013 0.000 1.046 141 T CA 1.671 63.777 62.100 0.010 0.000 1.139 141 T CB -0.135 68.740 68.868 0.012 0.000 0.871 141 T HN 0.525 nan 8.240 nan 0.000 0.454 142 E N 1.716 121.923 120.200 0.011 0.000 2.051 142 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 142 E C 2.228 178.835 176.600 0.012 0.000 0.991 142 E CA 1.325 57.732 56.400 0.011 0.000 0.799 142 E CB -0.177 29.528 29.700 0.009 0.000 0.748 142 E HN 0.359 nan 8.360 nan 0.000 0.449 143 R N -0.365 120.141 120.500 0.010 0.000 2.193 143 R HA 0.017 4.356 4.340 -0.001 0.000 0.229 143 R C 2.138 178.447 176.300 0.014 0.000 1.110 143 R CA 0.962 57.068 56.100 0.011 0.000 0.988 143 R CB -0.210 30.094 30.300 0.008 0.000 0.871 143 R HN 0.250 nan 8.270 nan 0.000 0.458 144 A N -0.007 122.823 122.820 0.017 0.000 2.072 144 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 144 A C 1.909 179.512 177.584 0.031 0.000 1.156 144 A CA 0.601 52.653 52.037 0.025 0.000 0.701 144 A CB -0.076 18.940 19.000 0.026 0.000 0.816 144 A HN 0.145 nan 8.150 nan 0.000 0.458 145 M N -0.401 119.213 119.600 0.025 0.000 2.394 145 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 145 M C 1.413 177.726 176.300 0.021 0.000 1.073 145 M CA 0.953 56.267 55.300 0.024 0.000 1.111 145 M CB 0.039 32.651 32.600 0.020 0.000 1.401 145 M HN 0.305 nan 8.290 nan 0.000 0.448 146 Q N -0.566 119.245 119.800 0.019 0.000 2.444 146 Q HA 0.246 4.585 4.340 -0.001 0.000 0.206 146 Q C 1.257 177.267 176.000 0.018 0.000 0.948 146 Q CA 0.828 56.641 55.803 0.016 0.000 0.946 146 Q CB -0.211 28.535 28.738 0.013 0.000 1.027 146 Q HN 0.650 nan 8.270 nan 0.000 0.513 147 G N 1.765 110.579 108.800 0.023 0.000 2.168 147 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.257 147 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.257 147 G C 0.765 175.679 174.900 0.024 0.000 0.997 147 G CA 0.869 45.985 45.100 0.026 0.000 0.708 147 G HN 0.491 nan 8.290 nan 0.000 0.520 148 E N -0.822 119.391 120.200 0.021 0.000 2.076 148 E HA 0.131 4.481 4.350 -0.001 0.000 0.190 148 E C 0.999 177.610 176.600 0.020 0.000 0.979 148 E CA 0.348 56.758 56.400 0.018 0.000 0.807 148 E CB -0.019 29.689 29.700 0.014 0.000 0.761 148 E HN 0.603 nan 8.360 nan 0.000 0.454 149 L N 2.456 123.692 121.223 0.022 0.000 2.322 149 L HA 0.270 4.610 4.340 -0.001 0.000 0.281 149 L C -0.062 176.832 176.870 0.040 0.000 1.014 149 L CA -1.304 53.549 54.840 0.023 0.000 0.815 149 L CB 1.447 43.512 42.059 0.010 0.000 1.247 149 L HN 0.097 nan 8.230 nan 0.000 0.421 150 D N 1.194 121.624 120.400 0.049 0.000 2.325 150 D HA -0.069 4.571 4.640 -0.001 0.000 0.262 150 D C 0.934 177.304 176.300 0.116 0.000 1.263 150 D CA -0.096 53.957 54.000 0.088 0.000 1.020 150 D CB 0.383 41.238 40.800 0.090 0.000 1.117 150 D HN 0.401 nan 8.370 nan 0.000 0.545 151 F N -0.263 119.698 119.950 0.017 0.000 2.113 151 F HA -0.070 4.456 4.527 -0.001 0.000 0.297 151 F C 2.320 178.136 175.800 0.026 0.000 1.103 151 F CA 2.073 60.085 58.000 0.019 0.000 1.248 151 F CB -0.232 38.778 39.000 0.017 0.000 0.999 151 F HN 0.563 nan 8.300 nan 0.000 0.475 152 E N -0.336 119.834 120.200 -0.050 0.000 2.106 152 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 152 E C 2.173 178.698 176.600 -0.125 0.000 0.984 152 E CA 1.275 57.592 56.400 -0.138 0.000 0.806 152 E CB -0.209 29.512 29.700 0.036 0.000 0.750 152 E HN 0.611 nan 8.360 nan 0.000 0.458 153 Q N -0.004 119.761 119.800 -0.058 0.000 2.084 153 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 153 Q C 2.346 178.307 176.000 -0.065 0.000 0.978 153 Q CA 1.557 57.336 55.803 -0.040 0.000 0.844 153 Q CB -0.164 28.569 28.738 -0.009 0.000 0.898 153 Q HN 0.187 nan 8.270 nan 0.000 0.426 154 S N 0.451 116.096 115.700 -0.091 0.000 2.356 154 S HA -0.169 4.300 4.470 -0.001 0.000 0.223 154 S C 1.849 176.375 174.600 -0.123 0.000 1.032 154 S CA 1.032 59.178 58.200 -0.091 0.000 1.005 154 S CB -0.235 62.913 63.200 -0.085 0.000 0.867 154 S HN 0.299 nan 8.310 nan 0.000 0.449 155 L N 1.929 123.011 121.223 -0.235 0.000 1.961 155 L HA -0.022 4.317 4.340 -0.001 0.000 0.210 155 L C 2.595 179.426 176.870 -0.064 0.000 1.072 155 L CA 1.948 56.678 54.840 -0.185 0.000 0.749 155 L CB -0.759 41.111 42.059 -0.314 0.000 0.889 155 L HN 0.241 nan 8.230 nan 0.000 0.432 156 R N -0.714 119.746 120.500 -0.067 0.000 2.103 156 R HA -0.190 4.150 4.340 -0.001 0.000 0.242 156 R C 2.275 178.564 176.300 -0.020 0.000 1.142 156 R CA 1.952 58.036 56.100 -0.026 0.000 0.960 156 R CB -0.702 29.584 30.300 -0.024 0.000 0.858 156 R HN 0.413 nan 8.270 nan 0.000 0.439 157 L N -0.070 121.137 121.223 -0.026 0.000 2.093 157 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 157 L C 2.603 179.468 176.870 -0.009 0.000 1.085 157 L CA 1.279 56.109 54.840 -0.016 0.000 0.755 157 L CB -0.332 41.718 42.059 -0.016 0.000 0.904 157 L HN 0.163 nan 8.230 nan 0.000 0.435 158 R N -0.587 119.910 120.500 -0.005 0.000 2.075 158 R HA -0.107 4.233 4.340 -0.001 0.000 0.232 158 R C 2.269 178.584 176.300 0.025 0.000 1.126 158 R CA 1.093 57.201 56.100 0.014 0.000 0.963 158 R CB -0.408 29.906 30.300 0.024 0.000 0.858 158 R HN 0.152 nan 8.270 nan 0.000 0.435 159 V N 1.178 121.110 119.914 0.030 0.000 2.392 159 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 159 V C 2.468 178.544 176.094 -0.031 0.000 1.059 159 V CA 2.158 64.457 62.300 -0.001 0.000 1.051 159 V CB -0.540 31.273 31.823 -0.015 0.000 0.658 159 V HN 0.491 nan 8.190 nan 0.000 0.455 160 S N -0.077 115.610 115.700 -0.021 0.000 2.419 160 S HA -0.209 4.260 4.470 -0.001 0.000 0.233 160 S C 1.830 176.416 174.600 -0.023 0.000 1.016 160 S CA 0.967 59.152 58.200 -0.025 0.000 0.974 160 S CB -0.366 62.823 63.200 -0.018 0.000 0.786 160 S HN 0.503 nan 8.310 nan 0.000 0.492 161 K N 1.395 121.786 120.400 -0.016 0.000 2.442 161 K HA 0.192 4.511 4.320 -0.001 0.000 0.198 161 K C 1.511 178.100 176.600 -0.019 0.000 1.042 161 K CA 0.487 56.766 56.287 -0.013 0.000 0.958 161 K CB -0.609 31.889 32.500 -0.003 0.000 0.766 161 K HN 0.517 nan 8.250 nan 0.000 0.474 162 L N 0.740 121.945 121.223 -0.031 0.000 2.592 162 L HA 0.122 4.462 4.340 -0.001 0.000 0.227 162 L C 0.916 177.754 176.870 -0.053 0.000 1.127 162 L CA -0.239 54.575 54.840 -0.043 0.000 0.884 162 L CB -0.186 41.834 42.059 -0.065 0.000 1.065 162 L HN 0.015 nan 8.230 nan 0.000 0.457 163 K N 1.537 121.910 120.400 -0.045 0.000 2.511 163 K HA -0.127 4.193 4.320 -0.001 0.000 0.280 163 K C -0.042 176.532 176.600 -0.042 0.000 1.008 163 K CA 0.621 56.881 56.287 -0.046 0.000 1.050 163 K CB 0.325 32.804 32.500 -0.035 0.000 0.889 163 K HN 0.107 nan 8.250 nan 0.000 0.484 164 D N 0.118 120.489 120.400 -0.048 0.000 2.876 164 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 164 D C -0.447 175.825 176.300 -0.047 0.000 1.014 164 D CA 1.353 55.327 54.000 -0.043 0.000 1.012 164 D CB -1.276 39.505 40.800 -0.033 0.000 1.080 164 D HN 0.702 nan 8.370 nan 0.000 0.438 165 A N 1.000 123.786 122.820 -0.055 0.000 2.445 165 A HA 0.466 4.785 4.320 -0.001 0.000 0.242 165 A C -2.051 175.490 177.584 -0.070 0.000 1.075 165 A CA -0.518 51.485 52.037 -0.058 0.000 0.777 165 A CB 0.281 19.245 19.000 -0.061 0.000 1.013 165 A HN -0.024 nan 8.150 nan 0.000 0.493 166 P HA 0.106 nan 4.420 nan 0.000 0.280 166 P C 0.406 177.644 177.300 -0.102 0.000 1.244 166 P CA -0.134 62.922 63.100 -0.072 0.000 0.784 166 P CB 1.136 32.802 31.700 -0.056 0.000 0.913 167 E N 3.250 123.379 120.200 -0.118 0.000 2.086 167 E HA -0.278 4.071 4.350 -0.001 0.000 0.200 167 E C 1.638 178.113 176.600 -0.208 0.000 1.012 167 E CA 1.463 57.758 56.400 -0.174 0.000 0.812 167 E CB -0.063 29.547 29.700 -0.150 0.000 0.743 167 E HN 0.428 nan 8.360 nan 0.000 0.453 168 Q N 0.403 120.119 119.800 -0.141 0.000 2.561 168 Q HA -0.161 4.178 4.340 -0.001 0.000 0.217 168 Q C 1.860 177.790 176.000 -0.116 0.000 0.980 168 Q CA 0.748 56.477 55.803 -0.124 0.000 0.927 168 Q CB -0.235 28.461 28.738 -0.070 0.000 0.980 168 Q HN 0.442 nan 8.270 nan 0.000 0.525 169 I N 0.676 121.175 120.570 -0.119 0.000 2.493 169 I HA -0.171 3.998 4.170 -0.001 0.000 0.254 169 I C 2.237 178.303 176.117 -0.085 0.000 1.160 169 I CA 0.706 61.961 61.300 -0.076 0.000 1.445 169 I CB -0.567 37.398 38.000 -0.058 0.000 1.086 169 I HN 0.225 nan 8.210 nan 0.000 0.433 170 L N -0.036 121.043 121.223 -0.240 0.000 2.072 170 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 170 L C 2.641 179.368 176.870 -0.240 0.000 1.079 170 L CA 0.960 55.567 54.840 -0.387 0.000 0.752 170 L CB -0.504 40.917 42.059 -1.062 0.000 0.906 170 L HN 0.169 nan 8.230 nan 0.000 0.436 171 S N -0.409 115.158 115.700 -0.222 0.000 2.345 171 S HA -0.278 4.191 4.470 -0.001 0.000 0.220 171 S C 1.854 176.479 174.600 0.041 0.000 1.031 171 S CA 1.213 59.412 58.200 -0.002 0.000 0.996 171 S CB -0.399 62.790 63.200 -0.017 0.000 0.882 171 S HN 0.395 nan 8.310 nan 0.000 0.445 172 Q N 0.492 120.298 119.800 0.010 0.000 2.325 172 Q HA -0.146 4.194 4.340 -0.001 0.000 0.211 172 Q C 1.700 177.740 176.000 0.067 0.000 0.988 172 Q CA 1.185 57.006 55.803 0.028 0.000 0.887 172 Q CB -0.087 28.657 28.738 0.009 0.000 0.915 172 Q HN 0.391 nan 8.270 nan 0.000 0.440 173 V N -0.302 119.685 119.914 0.122 0.000 2.949 173 V HA -0.064 4.056 4.120 -0.001 0.000 0.245 173 V C 2.274 178.503 176.094 0.224 0.000 1.086 173 V CA 0.802 63.203 62.300 0.168 0.000 1.097 173 V CB -0.327 31.628 31.823 0.221 0.000 0.762 173 V HN 0.295 nan 8.190 nan 0.000 0.470 174 R N 0.674 121.391 120.500 0.361 0.000 2.103 174 R HA -0.230 4.109 4.340 -0.001 0.000 0.242 174 R C 2.000 178.385 176.300 0.142 0.000 1.142 174 R CA 2.108 58.417 56.100 0.350 0.000 0.960 174 R CB -0.072 30.379 30.300 0.252 0.000 0.858 174 R HN 0.596 nan 8.270 nan 0.000 0.439 175 E N -1.040 119.216 120.200 0.093 0.000 2.358 175 E HA -0.069 4.280 4.350 -0.001 0.000 0.195 175 E C 1.435 178.066 176.600 0.052 0.000 1.010 175 E CA 1.297 57.732 56.400 0.059 0.000 0.856 175 E CB 0.197 29.922 29.700 0.042 0.000 0.795 175 E HN 0.447 nan 8.360 nan 0.000 0.504 176 T N -1.318 113.267 114.554 0.053 0.000 3.169 176 T HA 0.155 4.504 4.350 -0.001 0.000 0.250 176 T C 0.445 175.161 174.700 0.025 0.000 1.111 176 T CA -0.004 62.117 62.100 0.035 0.000 1.010 176 T CB -0.093 68.793 68.868 0.031 0.000 0.984 176 T HN -0.091 nan 8.240 nan 0.000 0.537 177 L N 2.073 123.314 121.223 0.031 0.000 2.365 177 L HA 0.601 4.941 4.340 -0.001 0.000 0.273 177 L C -2.507 174.378 176.870 0.026 0.000 1.000 177 L CA -2.388 52.459 54.840 0.012 0.000 0.819 177 L CB 2.195 44.241 42.059 -0.022 0.000 1.284 177 L HN 0.016 nan 8.230 nan 0.000 0.418 178 P HA 0.405 nan 4.420 nan 0.000 0.298 178 P C -0.752 176.562 177.300 0.023 0.000 1.314 178 P CA -0.628 62.487 63.100 0.025 0.000 0.854 178 P CB 1.229 32.940 31.700 0.019 0.000 1.019 179 L N 2.146 123.390 121.223 0.034 0.000 2.483 179 L HA 0.176 4.515 4.340 -0.001 0.000 0.275 179 L C 1.374 178.253 176.870 0.015 0.000 1.220 179 L CA -0.397 54.459 54.840 0.028 0.000 0.833 179 L CB -0.162 41.918 42.059 0.035 0.000 1.102 179 L HN 0.367 nan 8.230 nan 0.000 0.490 180 M N 3.459 123.060 119.600 0.001 0.000 2.235 180 M HA 0.002 4.481 4.480 -0.001 0.000 0.336 180 M C -1.937 174.366 176.300 0.004 0.000 1.146 180 M CA -0.916 54.381 55.300 -0.004 0.000 1.018 180 M CB 0.015 32.579 32.600 -0.060 0.000 1.694 180 M HN 0.299 nan 8.290 nan 0.000 0.451 181 P HA -0.006 nan 4.420 nan 0.000 0.266 181 P C -0.721 176.612 177.300 0.054 0.000 1.215 181 P CA 0.511 63.644 63.100 0.056 0.000 0.763 181 P CB 0.440 32.195 31.700 0.092 0.000 0.806 182 E N -0.216 120.012 120.200 0.047 0.000 3.898 182 E HA -0.206 4.144 4.350 -0.001 0.000 0.328 182 E C 0.815 177.419 176.600 0.006 0.000 0.770 182 E CA 0.013 56.444 56.400 0.051 0.000 1.267 182 E CB -1.495 28.275 29.700 0.117 0.000 1.646 182 E HN 0.297 nan 8.360 nan 0.000 0.420 183 L N 1.139 122.349 121.223 -0.022 0.000 2.042 183 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 183 L C -0.889 175.962 176.870 -0.031 0.000 1.076 183 L CA 2.637 57.448 54.840 -0.047 0.000 0.749 183 L CB -0.879 41.152 42.059 -0.046 0.000 0.893 183 L HN 0.026 nan 8.230 nan 0.000 0.432 184 P HA -0.135 nan 4.420 nan 0.000 0.216 184 P C 1.320 178.615 177.300 -0.008 0.000 1.153 184 P CA 1.410 64.505 63.100 -0.008 0.000 0.848 184 P CB 0.077 31.780 31.700 0.006 0.000 0.787 185 E N -0.666 119.538 120.200 0.008 0.000 2.051 185 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 185 E C 1.879 178.479 176.600 0.001 0.000 0.991 185 E CA 0.775 57.187 56.400 0.019 0.000 0.799 185 E CB -1.204 28.526 29.700 0.049 0.000 0.748 185 E HN 0.072 nan 8.360 nan 0.000 0.449 186 L N 0.234 121.448 121.223 -0.016 0.000 2.012 186 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 186 L C 2.064 178.883 176.870 -0.085 0.000 1.073 186 L CA 1.498 56.309 54.840 -0.048 0.000 0.748 186 L CB -0.441 41.577 42.059 -0.069 0.000 0.891 186 L HN 0.032 nan 8.230 nan 0.000 0.431 187 V N 0.015 119.865 119.914 -0.108 0.000 2.261 187 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 187 V C 2.795 178.748 176.094 -0.235 0.000 1.047 187 V CA 1.770 63.939 62.300 -0.217 0.000 1.015 187 V CB -1.463 30.259 31.823 -0.169 0.000 0.642 187 V HN 0.625 nan 8.190 nan 0.000 0.446 188 A N -0.251 122.523 122.820 -0.077 0.000 1.902 188 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 188 A C 2.398 179.992 177.584 0.017 0.000 1.181 188 A CA 2.580 54.620 52.037 0.005 0.000 0.623 188 A CB -1.028 17.985 19.000 0.021 0.000 0.818 188 A HN 0.520 nan 8.150 nan 0.000 0.443 189 T N 0.608 115.167 114.554 0.009 0.000 2.708 189 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 189 T C 1.825 176.590 174.700 0.108 0.000 1.037 189 T CA 1.482 63.615 62.100 0.055 0.000 1.146 189 T CB -0.389 68.518 68.868 0.064 0.000 0.865 189 T HN 0.363 nan 8.240 nan 0.000 0.435 190 L N -0.063 121.167 121.223 0.012 0.000 2.093 190 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 190 L C 2.538 179.511 176.870 0.172 0.000 1.085 190 L CA 1.609 56.456 54.840 0.011 0.000 0.755 190 L CB -0.751 41.278 42.059 -0.049 0.000 0.904 190 L HN 0.469 nan 8.230 nan 0.000 0.435 191 H N -0.421 118.706 119.070 0.094 0.000 2.353 191 H HA -0.139 4.416 4.556 -0.001 0.000 0.300 191 H C 2.366 177.717 175.328 0.039 0.000 1.090 191 H CA 0.772 56.864 56.048 0.073 0.000 1.327 191 H CB 0.112 29.894 29.762 0.034 0.000 1.383 191 H HN 0.390 nan 8.280 nan 0.000 0.508 192 A N 0.779 123.665 122.820 0.110 0.000 1.948 192 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 192 A C 1.655 179.138 177.584 -0.168 0.000 1.177 192 A CA 1.461 53.453 52.037 -0.075 0.000 0.636 192 A CB -0.788 18.099 19.000 -0.190 0.000 0.815 192 A HN 0.350 nan 8.150 nan 0.000 0.449 193 F N -0.722 119.221 119.950 -0.011 0.000 2.811 193 F HA 0.319 4.846 4.527 -0.001 0.000 0.301 193 F C 1.843 177.713 175.800 0.116 0.000 1.151 193 F CA 0.696 58.686 58.000 -0.017 0.000 1.412 193 F CB -0.038 38.852 39.000 -0.183 0.000 1.113 193 F HN 0.379 nan 8.300 nan 0.000 0.579 194 G N -1.055 107.909 108.800 0.275 0.000 2.136 194 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.242 194 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.242 194 G C 0.006 175.117 174.900 0.352 0.000 0.989 194 G CA -0.435 44.812 45.100 0.246 0.000 0.682 194 G HN 0.177 nan 8.290 nan 0.000 0.522 195 W N 0.744 122.110 121.300 0.109 0.000 2.215 195 W HA 0.679 5.339 4.660 -0.000 0.000 0.342 195 W C 0.744 177.293 176.519 0.051 0.000 1.237 195 W CA -0.778 56.594 57.345 0.046 0.000 1.283 195 W CB 0.663 30.141 29.460 0.030 0.000 1.131 195 W HN -0.116 nan 8.180 nan 0.000 0.606 196 K N 1.328 121.767 120.400 0.064 0.000 2.110 196 K HA 0.595 4.915 4.320 -0.001 0.000 0.263 196 K C -1.051 175.588 176.600 0.065 0.000 0.975 196 K CA -0.960 55.293 56.287 -0.057 0.000 0.895 196 K CB 1.541 33.704 32.500 -0.563 0.000 1.060 196 K HN 0.169 nan 8.250 nan 0.000 0.448 197 V N 1.106 121.088 119.914 0.113 0.000 2.483 197 V HA 0.605 4.724 4.120 -0.001 0.000 0.297 197 V C -0.627 175.543 176.094 0.126 0.000 1.027 197 V CA -1.006 61.345 62.300 0.085 0.000 0.855 197 V CB 1.570 33.374 31.823 -0.033 0.000 0.995 197 V HN 0.869 nan 8.190 nan 0.000 0.424 198 A N 6.134 129.034 122.820 0.134 0.000 2.393 198 A HA 0.950 5.270 4.320 -0.001 0.000 0.306 198 A C -0.717 176.959 177.584 0.152 0.000 1.050 198 A CA -0.621 51.540 52.037 0.207 0.000 0.724 198 A CB 1.432 20.600 19.000 0.280 0.000 1.248 198 A HN 1.019 nan 8.150 nan 0.000 0.424 199 I N -0.663 119.990 120.570 0.138 0.000 2.562 199 I HA 0.904 5.074 4.170 -0.001 0.000 0.301 199 I C -0.156 176.026 176.117 0.109 0.000 1.003 199 I CA -0.948 60.407 61.300 0.092 0.000 1.127 199 I CB 2.253 40.283 38.000 0.050 0.000 1.304 199 I HN 0.684 nan 8.210 nan 0.000 0.446 200 A N 4.272 127.149 122.820 0.095 0.000 2.446 200 A HA 0.701 5.020 4.320 -0.001 0.000 0.282 200 A C -0.456 177.169 177.584 0.068 0.000 1.102 200 A CA -0.319 51.778 52.037 0.100 0.000 0.737 200 A CB 1.032 20.111 19.000 0.131 0.000 1.212 200 A HN 0.945 nan 8.150 nan 0.000 0.434 201 S N 0.836 116.572 115.700 0.060 0.000 2.634 201 S HA 0.738 5.208 4.470 -0.001 0.000 0.296 201 S C 0.588 175.219 174.600 0.051 0.000 1.104 201 S CA -0.069 58.157 58.200 0.042 0.000 0.920 201 S CB 1.646 64.857 63.200 0.018 0.000 1.111 201 S HN 1.479 nan 8.310 nan 0.000 0.493 202 G N -0.148 108.677 108.800 0.042 0.000 3.383 202 G HA2 0.503 4.463 3.960 -0.001 0.000 0.251 202 G HA3 0.503 4.463 3.960 -0.001 0.000 0.251 202 G C 0.471 175.317 174.900 -0.090 0.000 1.203 202 G CA -0.071 45.066 45.100 0.062 0.000 0.852 202 G HN 0.989 nan 8.290 nan 0.000 0.531 203 G N -0.109 108.606 108.800 -0.141 0.000 2.695 203 G HA2 0.547 4.507 3.960 -0.001 0.000 0.213 203 G HA3 0.547 4.507 3.960 -0.001 0.000 0.213 203 G C -0.920 173.825 174.900 -0.258 0.000 1.406 203 G CA -0.848 44.024 45.100 -0.379 0.000 1.049 203 G HN 0.026 nan 8.290 nan 0.000 0.573 204 F N -0.818 119.313 119.950 0.301 0.000 2.443 204 F HA 0.405 4.931 4.527 -0.001 0.000 0.335 204 F C 1.744 177.708 175.800 0.274 0.000 1.104 204 F CA -0.918 57.266 58.000 0.306 0.000 1.013 204 F CB 1.537 40.752 39.000 0.358 0.000 1.136 204 F HN 0.313 nan 8.300 nan 0.000 0.470 205 T N 0.927 115.698 114.554 0.361 0.000 2.802 205 T HA -0.310 4.039 4.350 -0.001 0.000 0.269 205 T C 1.719 176.511 174.700 0.154 0.000 1.062 205 T CA 1.905 64.122 62.100 0.195 0.000 1.133 205 T CB -0.561 68.383 68.868 0.128 0.000 0.852 205 T HN 0.662 nan 8.240 nan 0.000 0.485 206 Y N 0.978 121.297 120.300 0.032 0.000 2.145 206 Y HA -0.140 4.409 4.550 -0.001 0.000 0.286 206 Y C 1.727 177.526 175.900 -0.168 0.000 1.145 206 Y CA 1.209 59.209 58.100 -0.167 0.000 1.148 206 Y CB -0.546 37.665 38.460 -0.415 0.000 0.981 206 Y HN 0.230 nan 8.280 nan 0.000 0.507 207 F N 0.284 120.288 119.950 0.090 0.000 2.084 207 F HA -0.159 4.368 4.527 -0.001 0.000 0.296 207 F C 2.959 178.762 175.800 0.005 0.000 1.111 207 F CA 1.597 59.595 58.000 -0.003 0.000 1.224 207 F CB -1.354 37.716 39.000 0.116 0.000 0.991 207 F HN 0.137 nan 8.300 nan 0.000 0.471 208 S N -0.574 115.262 115.700 0.227 0.000 2.419 208 S HA -0.180 4.289 4.470 -0.001 0.000 0.233 208 S C 1.577 176.205 174.600 0.047 0.000 1.016 208 S CA 1.561 59.832 58.200 0.119 0.000 0.974 208 S CB -0.550 62.704 63.200 0.090 0.000 0.786 208 S HN 0.273 nan 8.310 nan 0.000 0.492 209 D N -0.048 120.361 120.400 0.015 0.000 2.234 209 D HA 0.055 4.695 4.640 -0.001 0.000 0.205 209 D C 1.446 177.730 176.300 -0.026 0.000 0.962 209 D CA 0.629 54.614 54.000 -0.024 0.000 0.855 209 D CB -0.346 40.434 40.800 -0.033 0.000 0.951 209 D HN 0.548 nan 8.370 nan 0.000 0.500 210 Y N 0.824 121.014 120.300 -0.184 0.000 2.133 210 Y HA -0.142 4.408 4.550 -0.001 0.000 0.287 210 Y C 2.056 177.910 175.900 -0.076 0.000 1.134 210 Y CA 0.933 58.927 58.100 -0.176 0.000 1.133 210 Y CB -0.375 37.917 38.460 -0.279 0.000 0.987 210 Y HN -0.132 nan 8.280 nan 0.000 0.502 211 L N 1.339 122.603 121.223 0.067 0.000 2.043 211 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 211 L C 2.496 179.337 176.870 -0.048 0.000 1.075 211 L CA 2.189 57.036 54.840 0.011 0.000 0.752 211 L CB -1.009 41.092 42.059 0.069 0.000 0.891 211 L HN 0.289 nan 8.230 nan 0.000 0.432 212 K N -1.209 119.171 120.400 -0.035 0.000 2.209 212 K HA -0.186 4.133 4.320 -0.001 0.000 0.204 212 K C 1.876 178.440 176.600 -0.061 0.000 1.048 212 K CA 1.209 57.477 56.287 -0.031 0.000 0.940 212 K CB 0.088 32.571 32.500 -0.029 0.000 0.729 212 K HN 0.294 nan 8.250 nan 0.000 0.451 213 E N 0.877 120.999 120.200 -0.130 0.000 2.021 213 E HA -0.137 4.213 4.350 -0.001 0.000 0.189 213 E C 2.099 178.587 176.600 -0.187 0.000 0.980 213 E CA 1.037 57.337 56.400 -0.165 0.000 0.803 213 E CB -0.168 29.389 29.700 -0.238 0.000 0.766 213 E HN 0.415 nan 8.360 nan 0.000 0.449 214 Q N -0.008 119.618 119.800 -0.290 0.000 2.135 214 Q HA -0.097 4.242 4.340 -0.001 0.000 0.204 214 Q C 1.975 177.916 176.000 -0.099 0.000 0.981 214 Q CA 1.027 56.694 55.803 -0.226 0.000 0.856 214 Q CB 0.058 28.638 28.738 -0.263 0.000 0.902 214 Q HN 0.236 nan 8.270 nan 0.000 0.425 215 L N -1.152 120.033 121.223 -0.063 0.000 2.766 215 L HA 0.181 4.520 4.340 -0.001 0.000 0.242 215 L C 0.289 177.189 176.870 0.050 0.000 1.136 215 L CA -0.207 54.629 54.840 -0.007 0.000 0.933 215 L CB 0.610 42.664 42.059 -0.007 0.000 1.241 215 L HN -0.053 nan 8.230 nan 0.000 0.522 216 S N 0.972 116.691 115.700 0.032 0.000 3.698 216 S HA -0.146 4.323 4.470 -0.001 0.000 0.338 216 S C 0.507 175.204 174.600 0.163 0.000 1.089 216 S CA 0.215 58.457 58.200 0.070 0.000 0.991 216 S CB -1.990 61.252 63.200 0.070 0.000 0.909 216 S HN 0.299 nan 8.310 nan 0.000 0.485 217 L N 1.207 122.502 121.223 0.120 0.000 2.499 217 L HA 0.055 4.394 4.340 -0.001 0.000 0.281 217 L C 1.646 178.606 176.870 0.150 0.000 1.234 217 L CA 0.223 55.150 54.840 0.144 0.000 0.839 217 L CB 0.211 42.317 42.059 0.079 0.000 1.104 217 L HN 0.231 nan 8.230 nan 0.000 0.500 218 D N -0.084 120.431 120.400 0.191 0.000 2.305 218 D HA -0.015 4.624 4.640 -0.001 0.000 0.206 218 D C -0.389 176.089 176.300 0.297 0.000 0.974 218 D CA 1.186 55.300 54.000 0.189 0.000 0.871 218 D CB 0.564 41.433 40.800 0.116 0.000 0.947 218 D HN 0.392 nan 8.370 nan 0.000 0.516 219 Y N -0.054 120.319 120.300 0.122 0.000 2.521 219 Y HA 0.446 4.996 4.550 -0.001 0.000 0.332 219 Y C -1.874 174.077 175.900 0.085 0.000 1.121 219 Y CA -0.974 57.194 58.100 0.114 0.000 1.037 219 Y CB 1.661 40.211 38.460 0.150 0.000 1.330 219 Y HN -0.143 nan 8.280 nan 0.000 0.452 220 A N 5.121 127.598 122.820 -0.572 0.000 2.459 220 A HA 0.679 4.998 4.320 -0.001 0.000 0.296 220 A C -1.853 175.395 177.584 -0.560 0.000 1.039 220 A CA -0.636 51.187 52.037 -0.357 0.000 0.698 220 A CB 1.985 20.897 19.000 -0.147 0.000 1.261 220 A HN 0.680 nan 8.150 nan 0.000 0.405 221 Q N 1.632 121.280 119.800 -0.253 0.000 2.271 221 Q HA 0.710 5.049 4.340 -0.001 0.000 0.268 221 Q C -1.183 174.831 176.000 0.023 0.000 1.021 221 Q CA -0.258 55.475 55.803 -0.116 0.000 0.802 221 Q CB 1.883 30.637 28.738 0.027 0.000 1.282 221 Q HN 0.787 nan 8.270 nan 0.000 0.431 222 S N 1.787 117.518 115.700 0.052 0.000 2.911 222 S HA 0.511 4.980 4.470 -0.001 0.000 0.319 222 S C -1.183 173.502 174.600 0.141 0.000 1.154 222 S CA -0.836 57.427 58.200 0.104 0.000 0.857 222 S CB 0.999 64.278 63.200 0.131 0.000 1.279 222 S HN 0.679 nan 8.310 nan 0.000 0.593 223 N N 2.329 121.149 118.700 0.199 0.000 2.430 223 N HA 0.228 4.968 4.740 -0.001 0.000 0.265 223 N C -0.967 174.722 175.510 0.298 0.000 1.100 223 N CA 0.261 53.462 53.050 0.252 0.000 0.961 223 N CB 0.689 39.370 38.487 0.323 0.000 1.075 223 N HN 0.361 nan 8.380 nan 0.000 0.478 224 T N 3.127 117.782 114.554 0.168 0.000 2.729 224 T HA 0.254 4.603 4.350 -0.001 0.000 0.296 224 T C 0.871 175.591 174.700 0.033 0.000 0.928 224 T CA -0.431 61.734 62.100 0.108 0.000 1.045 224 T CB 0.368 69.275 68.868 0.065 0.000 0.902 224 T HN 0.157 nan 8.240 nan 0.000 0.500 225 L N 3.626 124.819 121.223 -0.049 0.000 2.313 225 L HA 0.264 4.603 4.340 -0.001 0.000 0.282 225 L C 1.048 177.854 176.870 -0.107 0.000 1.092 225 L CA -0.428 54.306 54.840 -0.178 0.000 0.831 225 L CB 0.551 42.390 42.059 -0.367 0.000 1.159 225 L HN 0.651 nan 8.230 nan 0.000 0.442 226 E N 4.695 124.842 120.200 -0.088 0.000 2.366 226 E HA 0.225 4.574 4.350 -0.001 0.000 0.266 226 E C -0.951 175.602 176.600 -0.080 0.000 1.015 226 E CA -0.166 56.196 56.400 -0.063 0.000 0.906 226 E CB 0.661 30.332 29.700 -0.047 0.000 0.979 226 E HN 0.436 nan 8.360 nan 0.000 0.443 227 I N 4.992 125.523 120.570 -0.065 0.000 2.418 227 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 227 I C -0.900 175.187 176.117 -0.050 0.000 1.008 227 I CA -0.931 60.326 61.300 -0.071 0.000 1.104 227 I CB 1.880 39.832 38.000 -0.080 0.000 1.264 227 I HN 0.271 nan 8.210 nan 0.000 0.438 228 V N 4.018 123.902 119.914 -0.049 0.000 2.709 228 V HA 0.283 4.402 4.120 -0.001 0.000 0.308 228 V C 0.445 176.517 176.094 -0.037 0.000 1.062 228 V CA -0.593 61.685 62.300 -0.036 0.000 0.901 228 V CB 1.889 33.693 31.823 -0.031 0.000 1.003 228 V HN 0.921 nan 8.190 nan 0.000 0.425 229 S N 3.127 118.810 115.700 -0.030 0.000 3.521 229 S HA -0.214 4.255 4.470 -0.001 0.000 0.362 229 S C 1.356 175.935 174.600 -0.036 0.000 1.044 229 S CA 1.390 59.573 58.200 -0.028 0.000 1.091 229 S CB -1.341 61.844 63.200 -0.025 0.000 0.908 229 S HN 2.362 nan 8.310 nan 0.000 0.473 230 G N -0.157 108.617 108.800 -0.043 0.000 2.168 230 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 230 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 230 G C -0.183 174.677 174.900 -0.066 0.000 0.997 230 G CA 0.968 46.036 45.100 -0.054 0.000 0.708 230 G HN 0.694 nan 8.290 nan 0.000 0.520 231 K N -0.458 119.904 120.400 -0.064 0.000 2.318 231 K HA 0.617 4.936 4.320 -0.001 0.000 0.249 231 K C 0.428 176.979 176.600 -0.082 0.000 0.942 231 K CA -1.075 55.170 56.287 -0.071 0.000 0.808 231 K CB 1.883 34.350 32.500 -0.055 0.000 1.189 231 K HN 0.102 nan 8.250 nan 0.000 0.428 232 L N 2.272 123.436 121.223 -0.099 0.000 2.410 232 L HA 0.038 4.378 4.340 -0.001 0.000 0.273 232 L C 1.741 178.561 176.870 -0.084 0.000 1.152 232 L CA -0.024 54.749 54.840 -0.111 0.000 0.855 232 L CB 0.436 42.411 42.059 -0.140 0.000 1.129 232 L HN 0.905 nan 8.230 nan 0.000 0.463 233 T N -1.898 112.610 114.554 -0.077 0.000 3.067 233 T HA 0.087 4.436 4.350 -0.001 0.000 0.261 233 T C 1.326 175.992 174.700 -0.058 0.000 1.110 233 T CA 0.484 62.549 62.100 -0.058 0.000 1.113 233 T CB 0.232 69.072 68.868 -0.048 0.000 0.917 233 T HN 0.984 nan 8.240 nan 0.000 0.499 234 G N 0.535 109.290 108.800 -0.076 0.000 2.175 234 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 234 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 234 G C -0.191 174.672 174.900 -0.061 0.000 0.982 234 G CA 0.192 45.250 45.100 -0.070 0.000 0.641 234 G HN 0.867 nan 8.290 nan 0.000 0.527 235 Q N 0.056 119.820 119.800 -0.060 0.000 2.226 235 Q HA 0.641 4.980 4.340 -0.001 0.000 0.256 235 Q C -0.484 175.487 176.000 -0.049 0.000 0.962 235 Q CA -0.741 55.036 55.803 -0.043 0.000 0.887 235 Q CB 1.919 30.639 28.738 -0.030 0.000 1.282 235 Q HN 0.211 nan 8.270 nan 0.000 0.449 236 V N 4.773 124.674 119.914 -0.023 0.000 2.347 236 V HA 0.293 4.412 4.120 -0.001 0.000 0.280 236 V C -0.039 176.061 176.094 0.011 0.000 1.021 236 V CA -0.565 61.733 62.300 -0.002 0.000 0.847 236 V CB 1.053 32.894 31.823 0.029 0.000 0.990 236 V HN 0.728 nan 8.190 nan 0.000 0.444 237 L N 5.039 126.270 121.223 0.013 0.000 2.371 237 L HA 0.662 5.001 4.340 -0.001 0.000 0.272 237 L C 1.277 178.168 176.870 0.035 0.000 1.124 237 L CA 0.874 55.725 54.840 0.019 0.000 0.816 237 L CB 0.648 42.715 42.059 0.013 0.000 1.129 237 L HN 0.948 nan 8.230 nan 0.000 0.448 238 G N 2.641 111.460 108.800 0.033 0.000 2.569 238 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.259 238 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.259 238 G C -0.266 174.664 174.900 0.050 0.000 1.263 238 G CA 0.121 45.246 45.100 0.042 0.000 0.928 238 G HN 0.813 nan 8.290 nan 0.000 0.572 239 E N -0.866 119.371 120.200 0.060 0.000 2.343 239 E HA 0.469 4.818 4.350 -0.001 0.000 0.269 239 E C -0.090 176.562 176.600 0.087 0.000 1.047 239 E CA -0.704 55.737 56.400 0.069 0.000 0.874 239 E CB 1.211 30.954 29.700 0.072 0.000 1.033 239 E HN 0.476 nan 8.360 nan 0.000 0.409 240 V N 4.987 124.957 119.914 0.094 0.000 2.408 240 V HA 0.034 4.154 4.120 -0.001 0.000 0.267 240 V C -0.045 176.147 176.094 0.163 0.000 1.047 240 V CA -0.452 61.919 62.300 0.119 0.000 0.937 240 V CB 1.252 33.130 31.823 0.091 0.000 0.999 240 V HN 0.533 nan 8.190 nan 0.000 0.472 241 V N 6.913 126.928 119.914 0.168 0.000 2.475 241 V HA 0.141 4.260 4.120 -0.001 0.000 0.292 241 V C 0.745 176.970 176.094 0.219 0.000 1.003 241 V CA 0.589 62.988 62.300 0.165 0.000 1.120 241 V CB 0.522 32.430 31.823 0.141 0.000 0.937 241 V HN 1.071 nan 8.190 nan 0.000 0.476 242 S N 4.257 120.041 115.700 0.141 0.000 2.715 242 S HA 0.777 5.247 4.470 -0.001 0.000 0.307 242 S C 1.160 175.742 174.600 -0.030 0.000 1.119 242 S CA -0.201 58.031 58.200 0.053 0.000 0.937 242 S CB 1.890 65.132 63.200 0.070 0.000 1.150 242 S HN 0.894 nan 8.310 nan 0.000 0.521 243 A N 0.657 123.405 122.820 -0.121 0.000 1.903 243 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 243 A C 2.211 179.775 177.584 -0.034 0.000 1.191 243 A CA 2.622 54.606 52.037 -0.088 0.000 0.638 243 A CB -1.557 17.374 19.000 -0.116 0.000 0.823 243 A HN 0.885 nan 8.150 nan 0.000 0.451 244 Q N -0.405 119.381 119.800 -0.022 0.000 2.079 244 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 244 Q C 2.000 178.008 176.000 0.013 0.000 0.974 244 Q CA 2.545 58.346 55.803 -0.003 0.000 0.840 244 Q CB -0.961 27.779 28.738 0.004 0.000 0.898 244 Q HN 0.655 nan 8.270 nan 0.000 0.430 245 T N 0.479 115.050 114.554 0.029 0.000 2.699 245 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 245 T C 1.568 176.297 174.700 0.047 0.000 1.036 245 T CA 1.712 63.840 62.100 0.048 0.000 1.147 245 T CB -0.191 68.722 68.868 0.074 0.000 0.862 245 T HN 0.347 nan 8.240 nan 0.000 0.446 246 K N 1.289 121.713 120.400 0.039 0.000 2.026 246 K HA 0.044 4.364 4.320 -0.001 0.000 0.208 246 K C 2.751 179.366 176.600 0.025 0.000 1.048 246 K CA 1.268 57.579 56.287 0.041 0.000 0.929 246 K CB -0.359 32.157 32.500 0.028 0.000 0.713 246 K HN 0.330 nan 8.250 nan 0.000 0.439 247 A N 1.702 124.528 122.820 0.011 0.000 1.969 247 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 247 A C 1.546 179.127 177.584 -0.006 0.000 1.169 247 A CA 1.769 53.807 52.037 0.001 0.000 0.635 247 A CB -0.325 18.673 19.000 -0.003 0.000 0.810 247 A HN 0.181 nan 8.150 nan 0.000 0.445 248 D N 0.136 120.536 120.400 -0.001 0.000 2.117 248 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 248 D C 1.865 178.147 176.300 -0.030 0.000 0.982 248 D CA 1.073 55.066 54.000 -0.012 0.000 0.828 248 D CB -0.354 40.446 40.800 0.001 0.000 0.967 248 D HN 0.513 nan 8.370 nan 0.000 0.464 249 I N 0.834 121.397 120.570 -0.012 0.000 2.163 249 I HA -0.255 3.914 4.170 -0.001 0.000 0.243 249 I C 2.574 178.641 176.117 -0.083 0.000 1.085 249 I CA 0.674 61.945 61.300 -0.049 0.000 1.347 249 I CB -0.189 37.842 38.000 0.052 0.000 1.044 249 I HN -0.003 nan 8.210 nan 0.000 0.408 250 L N 0.548 121.751 121.223 -0.034 0.000 1.989 250 L HA -0.243 4.097 4.340 -0.001 0.000 0.211 250 L C 2.496 179.330 176.870 -0.060 0.000 1.071 250 L CA 1.708 56.526 54.840 -0.035 0.000 0.749 250 L CB -0.168 41.883 42.059 -0.015 0.000 0.890 250 L HN 0.174 nan 8.230 nan 0.000 0.431 251 L N -1.182 120.007 121.223 -0.057 0.000 2.093 251 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 251 L C 2.467 179.282 176.870 -0.090 0.000 1.085 251 L CA 1.551 56.352 54.840 -0.064 0.000 0.755 251 L CB -1.069 40.962 42.059 -0.048 0.000 0.904 251 L HN 0.267 nan 8.230 nan 0.000 0.435 252 T N 0.517 115.005 114.554 -0.110 0.000 2.674 252 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 252 T C 1.993 176.566 174.700 -0.212 0.000 1.039 252 T CA 1.345 63.355 62.100 -0.151 0.000 1.150 252 T CB -0.305 68.461 68.868 -0.170 0.000 0.864 252 T HN 0.179 nan 8.240 nan 0.000 0.427 253 L N 0.789 121.867 121.223 -0.242 0.000 2.083 253 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 253 L C 3.060 179.846 176.870 -0.141 0.000 1.083 253 L CA 1.160 55.829 54.840 -0.285 0.000 0.752 253 L CB -0.784 41.195 42.059 -0.132 0.000 0.899 253 L HN 0.252 nan 8.230 nan 0.000 0.433 254 A N -0.401 122.370 122.820 -0.081 0.000 1.873 254 A HA -0.306 4.014 4.320 -0.001 0.000 0.218 254 A C 2.313 179.846 177.584 -0.083 0.000 1.193 254 A CA 2.083 54.081 52.037 -0.066 0.000 0.629 254 A CB -0.708 18.237 19.000 -0.091 0.000 0.826 254 A HN 0.484 nan 8.150 nan 0.000 0.447 255 Q N -0.677 119.058 119.800 -0.108 0.000 2.084 255 Q HA -0.270 4.069 4.340 -0.001 0.000 0.202 255 Q C 2.312 178.233 176.000 -0.131 0.000 0.978 255 Q CA 2.063 57.804 55.803 -0.104 0.000 0.844 255 Q CB -0.229 28.450 28.738 -0.098 0.000 0.898 255 Q HN 0.847 nan 8.270 nan 0.000 0.426 256 Q N -0.826 118.843 119.800 -0.218 0.000 2.124 256 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 256 Q C 1.004 176.820 176.000 -0.306 0.000 0.977 256 Q CA 1.403 57.017 55.803 -0.315 0.000 0.850 256 Q CB -0.027 28.409 28.738 -0.504 0.000 0.901 256 Q HN 0.440 nan 8.270 nan 0.000 0.429 257 Y N 0.491 120.736 120.300 -0.092 0.000 2.490 257 Y HA 0.105 4.654 4.550 -0.001 0.000 0.281 257 Y C 0.063 175.908 175.900 -0.093 0.000 1.174 257 Y CA 0.268 58.316 58.100 -0.087 0.000 1.295 257 Y CB 0.481 38.881 38.460 -0.101 0.000 1.062 257 Y HN 0.154 nan 8.280 nan 0.000 0.522 258 D N 0.207 120.615 120.400 0.013 0.000 2.775 258 D HA -0.146 4.493 4.640 -0.001 0.000 0.235 258 D C -1.061 175.208 176.300 -0.050 0.000 1.120 258 D CA 0.338 54.326 54.000 -0.021 0.000 0.708 258 D CB -0.980 39.819 40.800 -0.003 0.000 1.084 258 D HN -0.005 nan 8.370 nan 0.000 0.434 259 V N 1.234 121.100 119.914 -0.079 0.000 2.459 259 V HA 0.238 4.357 4.120 -0.001 0.000 0.295 259 V C 0.682 176.660 176.094 -0.194 0.000 1.029 259 V CA -0.866 61.337 62.300 -0.161 0.000 0.874 259 V CB 2.057 33.754 31.823 -0.210 0.000 0.985 259 V HN -0.021 nan 8.190 nan 0.000 0.438 260 E N 3.097 123.137 120.200 -0.267 0.000 2.413 260 E HA 0.100 4.449 4.350 -0.001 0.000 0.263 260 E C 1.040 177.422 176.600 -0.364 0.000 1.015 260 E CA -0.157 56.036 56.400 -0.344 0.000 0.916 260 E CB 0.827 30.158 29.700 -0.616 0.000 0.947 260 E HN 0.383 nan 8.360 nan 0.000 0.440 261 I N 2.679 123.119 120.570 -0.216 0.000 2.264 261 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 261 I C 2.164 178.211 176.117 -0.117 0.000 1.111 261 I CA 1.468 62.690 61.300 -0.130 0.000 1.382 261 I CB -1.204 36.771 38.000 -0.042 0.000 1.060 261 I HN 0.598 nan 8.210 nan 0.000 0.418 262 H N -0.518 118.530 119.070 -0.038 0.000 2.524 262 H HA -0.016 4.539 4.556 -0.001 0.000 0.282 262 H C 0.768 176.081 175.328 -0.026 0.000 1.016 262 H CA 0.771 56.806 56.048 -0.021 0.000 1.270 262 H CB -0.454 29.302 29.762 -0.009 0.000 1.394 262 H HN 0.207 nan 8.280 nan 0.000 0.568 263 N N 1.611 120.096 118.700 -0.358 0.000 2.376 263 N HA 0.031 4.770 4.740 -0.001 0.000 0.249 263 N C -0.622 174.675 175.510 -0.354 0.000 1.140 263 N CA 0.047 52.943 53.050 -0.257 0.000 0.870 263 N CB 0.496 38.775 38.487 -0.347 0.000 1.124 263 N HN 0.510 nan 8.380 nan 0.000 0.505 264 T N -3.035 111.393 114.554 -0.210 0.000 2.912 264 T HA 0.718 5.068 4.350 -0.001 0.000 0.288 264 T C -0.276 174.405 174.700 -0.032 0.000 1.030 264 T CA -0.722 61.262 62.100 -0.194 0.000 1.020 264 T CB 1.939 70.725 68.868 -0.137 0.000 1.056 264 T HN -0.239 nan 8.240 nan 0.000 0.480 265 V N 0.813 120.742 119.914 0.025 0.000 2.709 265 V HA 0.825 4.945 4.120 -0.001 0.000 0.308 265 V C -0.282 175.854 176.094 0.070 0.000 1.062 265 V CA -1.036 61.326 62.300 0.103 0.000 0.901 265 V CB 1.672 33.630 31.823 0.225 0.000 1.003 265 V HN 1.370 nan 8.190 nan 0.000 0.425 266 A N 3.878 126.732 122.820 0.057 0.000 2.335 266 A HA 0.856 5.175 4.320 -0.001 0.000 0.304 266 A C -1.036 176.576 177.584 0.047 0.000 1.118 266 A CA -0.530 51.535 52.037 0.045 0.000 0.757 266 A CB 1.620 20.639 19.000 0.032 0.000 1.188 266 A HN 0.694 nan 8.150 nan 0.000 0.460 267 V N 2.246 122.184 119.914 0.041 0.000 2.370 267 V HA 0.806 4.925 4.120 -0.001 0.000 0.283 267 V C 0.734 176.856 176.094 0.048 0.000 1.023 267 V CA 0.345 62.670 62.300 0.042 0.000 0.857 267 V CB 1.135 32.958 31.823 0.001 0.000 0.985 267 V HN 1.254 nan 8.190 nan 0.000 0.443 268 G N 2.666 111.508 108.800 0.070 0.000 2.727 268 G HA2 0.655 4.614 3.960 -0.001 0.000 0.289 268 G HA3 0.655 4.614 3.960 -0.001 0.000 0.289 268 G C -0.553 174.400 174.900 0.089 0.000 1.418 268 G CA 0.092 45.231 45.100 0.066 0.000 0.818 268 G HN 0.600 nan 8.290 nan 0.000 0.486 269 D N -1.913 118.527 120.400 0.066 0.000 2.453 269 D HA 0.237 4.876 4.640 -0.001 0.000 0.256 269 D C 0.847 177.161 176.300 0.022 0.000 1.152 269 D CA 0.676 54.712 54.000 0.059 0.000 0.818 269 D CB 0.560 41.413 40.800 0.089 0.000 1.259 269 D HN 0.827 nan 8.370 nan 0.000 0.531 270 G N -0.229 108.578 108.800 0.011 0.000 2.630 270 G HA2 0.525 4.484 3.960 -0.001 0.000 0.296 270 G HA3 0.525 4.484 3.960 -0.001 0.000 0.296 270 G C 0.797 175.685 174.900 -0.019 0.000 1.285 270 G CA -0.281 44.816 45.100 -0.006 0.000 0.958 270 G HN 0.123 nan 8.290 nan 0.000 0.479 271 A N 0.143 122.947 122.820 -0.027 0.000 1.997 271 A HA -0.200 4.120 4.320 -0.001 0.000 0.221 271 A C 1.948 179.498 177.584 -0.056 0.000 1.172 271 A CA 2.078 54.093 52.037 -0.037 0.000 0.645 271 A CB -0.785 18.192 19.000 -0.038 0.000 0.813 271 A HN 0.759 nan 8.150 nan 0.000 0.454 272 N N -0.845 117.811 118.700 -0.074 0.000 2.348 272 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 272 N C 0.331 175.798 175.510 -0.072 0.000 1.019 272 N CA 1.205 54.189 53.050 -0.110 0.000 0.880 272 N CB -0.040 38.372 38.487 -0.125 0.000 0.965 272 N HN 0.479 nan 8.380 nan 0.000 0.437 273 D N -0.126 120.252 120.400 -0.038 0.000 2.407 273 D HA 0.056 4.695 4.640 -0.001 0.000 0.208 273 D C 1.801 178.095 176.300 -0.010 0.000 1.083 273 D CA -0.081 53.909 54.000 -0.016 0.000 0.844 273 D CB 0.375 41.177 40.800 0.003 0.000 0.967 273 D HN 0.291 nan 8.370 nan 0.000 0.506 274 L N 0.570 121.783 121.223 -0.017 0.000 2.079 274 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 274 L C 2.426 179.291 176.870 -0.009 0.000 1.081 274 L CA 0.822 55.656 54.840 -0.010 0.000 0.752 274 L CB -0.424 41.626 42.059 -0.015 0.000 0.896 274 L HN -0.057 nan 8.230 nan 0.000 0.433 275 V N -0.330 119.574 119.914 -0.016 0.000 2.295 275 V HA -0.358 3.761 4.120 -0.001 0.000 0.246 275 V C 2.451 178.541 176.094 -0.005 0.000 1.049 275 V CA 2.092 64.385 62.300 -0.012 0.000 1.024 275 V CB -0.402 31.410 31.823 -0.019 0.000 0.648 275 V HN 0.454 nan 8.190 nan 0.000 0.447 276 M N -0.858 118.740 119.600 -0.003 0.000 2.080 276 M HA -0.276 4.203 4.480 -0.001 0.000 0.260 276 M C 2.231 178.536 176.300 0.008 0.000 1.068 276 M CA 2.200 57.502 55.300 0.004 0.000 1.109 276 M CB -0.154 32.453 32.600 0.011 0.000 1.342 276 M HN 0.267 nan 8.290 nan 0.000 0.405 277 M N -0.427 119.179 119.600 0.010 0.000 2.117 277 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 277 M C 2.243 178.552 176.300 0.015 0.000 1.065 277 M CA 1.723 57.033 55.300 0.016 0.000 1.114 277 M CB -0.540 32.071 32.600 0.018 0.000 1.361 277 M HN 0.476 nan 8.290 nan 0.000 0.408 278 A N 0.102 122.927 122.820 0.009 0.000 2.070 278 A HA 0.034 4.354 4.320 -0.001 0.000 0.220 278 A C 2.258 179.847 177.584 0.008 0.000 1.159 278 A CA 1.720 53.762 52.037 0.009 0.000 0.656 278 A CB -0.698 18.305 19.000 0.004 0.000 0.800 278 A HN 0.506 nan 8.150 nan 0.000 0.453 279 A N -0.690 122.133 122.820 0.005 0.000 2.081 279 A HA 0.588 4.908 4.320 -0.001 0.000 0.214 279 A C 1.443 179.028 177.584 0.001 0.000 1.158 279 A CA 0.841 52.879 52.037 0.001 0.000 0.724 279 A CB -0.566 18.431 19.000 -0.004 0.000 0.826 279 A HN 0.866 nan 8.150 nan 0.000 0.463 280 A N -1.130 121.694 122.820 0.006 0.000 2.287 280 A HA 0.519 4.839 4.320 -0.001 0.000 0.273 280 A C 1.587 179.183 177.584 0.019 0.000 1.091 280 A CA 0.120 52.160 52.037 0.005 0.000 0.817 280 A CB -0.058 18.950 19.000 0.013 0.000 1.069 280 A HN 0.614 nan 8.150 nan 0.000 0.492 281 G N -0.750 108.063 108.800 0.020 0.000 2.442 281 G HA2 0.145 4.105 3.960 -0.001 0.000 0.219 281 G HA3 0.145 4.105 3.960 -0.001 0.000 0.219 281 G C 0.308 175.245 174.900 0.062 0.000 1.141 281 G CA 1.513 46.645 45.100 0.054 0.000 0.763 281 G HN 0.834 nan 8.290 nan 0.000 0.554 282 L N 0.110 121.369 121.223 0.061 0.000 2.470 282 L HA 0.707 5.046 4.340 -0.001 0.000 0.268 282 L C -0.063 176.841 176.870 0.057 0.000 0.964 282 L CA -0.458 54.421 54.840 0.065 0.000 0.839 282 L CB 1.915 44.024 42.059 0.084 0.000 1.276 282 L HN 0.041 nan 8.230 nan 0.000 0.403 283 G N 3.968 112.797 108.800 0.049 0.000 2.332 283 G HA2 0.577 4.537 3.960 -0.001 0.000 0.310 283 G HA3 0.577 4.537 3.960 -0.001 0.000 0.310 283 G C -1.335 173.594 174.900 0.049 0.000 1.123 283 G CA -0.425 44.702 45.100 0.044 0.000 0.873 283 G HN 0.464 nan 8.290 nan 0.000 0.460 284 V N 1.961 121.908 119.914 0.055 0.000 2.376 284 V HA 0.580 4.699 4.120 -0.001 0.000 0.287 284 V C 0.580 176.720 176.094 0.077 0.000 1.015 284 V CA -1.047 61.292 62.300 0.064 0.000 0.834 284 V CB 1.135 33.002 31.823 0.074 0.000 1.001 284 V HN 1.050 nan 8.190 nan 0.000 0.428 285 A N 4.730 127.583 122.820 0.056 0.000 2.451 285 A HA 0.495 4.815 4.320 -0.001 0.000 0.266 285 A C -0.831 176.815 177.584 0.105 0.000 1.119 285 A CA 0.045 52.116 52.037 0.056 0.000 0.786 285 A CB -0.178 18.821 19.000 -0.001 0.000 1.061 285 A HN 0.867 nan 8.150 nan 0.000 0.503 286 Y N 3.399 123.710 120.300 0.018 0.000 2.369 286 Y HA 0.302 4.851 4.550 -0.001 0.000 0.337 286 Y C 0.647 176.630 175.900 0.138 0.000 0.961 286 Y CA -0.262 57.885 58.100 0.078 0.000 1.186 286 Y CB -0.043 38.462 38.460 0.075 0.000 1.139 286 Y HN 0.901 nan 8.280 nan 0.000 0.494 287 H N 3.238 121.981 119.070 -0.544 0.000 2.506 287 H HA -0.220 4.336 4.556 -0.001 0.000 0.323 287 H C -0.170 175.024 175.328 -0.224 0.000 1.076 287 H CA 0.555 56.328 56.048 -0.459 0.000 1.108 287 H CB -0.805 28.597 29.762 -0.600 0.000 1.569 287 H HN 0.686 nan 8.280 nan 0.000 0.399 288 A N 1.366 124.127 122.820 -0.099 0.000 2.261 288 A HA 0.540 4.859 4.320 -0.001 0.000 0.323 288 A C 0.210 177.752 177.584 -0.070 0.000 1.107 288 A CA -0.927 51.081 52.037 -0.050 0.000 0.883 288 A CB 0.958 19.943 19.000 -0.024 0.000 1.251 288 A HN 0.331 nan 8.150 nan 0.000 0.502 289 K N 0.898 121.273 120.400 -0.043 0.000 2.401 289 K HA 0.245 4.564 4.320 -0.001 0.000 0.278 289 K C -2.129 174.444 176.600 -0.045 0.000 1.018 289 K CA -1.254 55.008 56.287 -0.041 0.000 0.981 289 K CB 0.220 32.705 32.500 -0.024 0.000 0.933 289 K HN 0.258 nan 8.250 nan 0.000 0.477 290 P HA -0.275 nan 4.420 nan 0.000 0.218 290 P C 0.913 178.197 177.300 -0.027 0.000 1.146 290 P CA 1.403 64.478 63.100 -0.041 0.000 0.820 290 P CB 0.202 31.884 31.700 -0.030 0.000 0.778 291 K N -0.412 119.975 120.400 -0.022 0.000 2.103 291 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 291 K C 1.661 178.252 176.600 -0.015 0.000 1.052 291 K CA 1.024 57.302 56.287 -0.015 0.000 0.945 291 K CB -0.267 32.225 32.500 -0.012 0.000 0.722 291 K HN -0.068 nan 8.250 nan 0.000 0.443 292 V N 1.502 121.405 119.914 -0.019 0.000 2.591 292 V HA -0.130 3.990 4.120 -0.001 0.000 0.249 292 V C 1.842 177.925 176.094 -0.019 0.000 1.053 292 V CA 1.522 63.812 62.300 -0.016 0.000 1.068 292 V CB -0.287 31.527 31.823 -0.015 0.000 0.689 292 V HN 0.342 nan 8.190 nan 0.000 0.462 293 E N 0.864 121.044 120.200 -0.033 0.000 2.077 293 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 293 E C 2.277 178.865 176.600 -0.020 0.000 0.989 293 E CA 1.392 57.767 56.400 -0.042 0.000 0.800 293 E CB -0.301 29.355 29.700 -0.073 0.000 0.746 293 E HN 0.587 nan 8.360 nan 0.000 0.452 294 A N 1.105 123.917 122.820 -0.012 0.000 2.121 294 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 294 A C 1.771 179.357 177.584 0.003 0.000 1.154 294 A CA 1.065 53.102 52.037 0.000 0.000 0.679 294 A CB -0.087 18.913 19.000 0.000 0.000 0.795 294 A HN 0.045 nan 8.150 nan 0.000 0.458 295 K N -0.660 119.741 120.400 0.000 0.000 2.352 295 K HA 0.305 4.625 4.320 -0.001 0.000 0.194 295 K C 0.668 177.274 176.600 0.009 0.000 1.038 295 K CA 0.432 56.721 56.287 0.004 0.000 1.023 295 K CB 0.207 32.707 32.500 0.000 0.000 0.840 295 K HN 0.383 nan 8.250 nan 0.000 0.519 296 A N 1.374 124.199 122.820 0.008 0.000 2.327 296 A HA 0.104 4.423 4.320 -0.001 0.000 0.283 296 A C 0.733 178.331 177.584 0.023 0.000 1.127 296 A CA -0.379 51.667 52.037 0.015 0.000 0.810 296 A CB 0.641 19.648 19.000 0.013 0.000 1.066 296 A HN 0.186 nan 8.150 nan 0.000 0.492 297 Q N 0.388 120.207 119.800 0.032 0.000 2.170 297 Q HA -0.052 4.287 4.340 -0.001 0.000 0.203 297 Q C 0.641 176.672 176.000 0.052 0.000 0.976 297 Q CA 1.663 57.492 55.803 0.043 0.000 0.858 297 Q CB -0.298 28.469 28.738 0.049 0.000 0.907 297 Q HN 0.909 nan 8.270 nan 0.000 0.433 298 T N -3.144 111.437 114.554 0.044 0.000 2.896 298 T HA 0.796 5.145 4.350 -0.001 0.000 0.297 298 T C -1.298 173.406 174.700 0.007 0.000 1.108 298 T CA -0.746 61.379 62.100 0.041 0.000 1.004 298 T CB 2.286 71.196 68.868 0.069 0.000 1.159 298 T HN 0.103 nan 8.240 nan 0.000 0.499 299 A N 1.223 124.015 122.820 -0.047 0.000 2.449 299 A HA 0.764 5.083 4.320 -0.001 0.000 0.302 299 A C -0.970 176.544 177.584 -0.116 0.000 1.048 299 A CA -0.818 51.164 52.037 -0.091 0.000 0.708 299 A CB 1.913 20.811 19.000 -0.169 0.000 1.274 299 A HN 0.929 nan 8.150 nan 0.000 0.410 300 V N 2.873 122.755 119.914 -0.054 0.000 2.398 300 V HA 0.397 4.516 4.120 -0.001 0.000 0.286 300 V C 0.828 176.682 176.094 -0.399 0.000 1.026 300 V CA -0.241 62.016 62.300 -0.071 0.000 0.868 300 V CB 1.143 33.107 31.823 0.236 0.000 0.982 300 V HN 1.048 nan 8.190 nan 0.000 0.443 301 R N 2.447 122.540 120.500 -0.678 0.000 2.225 301 R HA 0.285 4.624 4.340 -0.001 0.000 0.194 301 R C 0.842 176.287 176.300 -1.425 0.000 0.949 301 R CA 0.653 56.021 56.100 -1.220 0.000 1.088 301 R CB 0.271 29.627 30.300 -1.573 0.000 1.106 301 R HN 0.666 nan 8.270 nan 0.000 0.566 302 F N 0.220 119.968 119.950 -0.336 0.000 2.619 302 F HA 0.432 4.958 4.527 -0.001 0.000 0.281 302 F C 1.070 176.949 175.800 0.131 0.000 1.065 302 F CA -0.640 57.285 58.000 -0.125 0.000 1.304 302 F CB -0.251 38.709 39.000 -0.067 0.000 1.059 302 F HN -0.126 nan 8.300 nan 0.000 0.648 303 A N 0.848 123.865 122.820 0.328 0.000 2.327 303 A HA 0.560 4.880 4.320 -0.001 0.000 0.255 303 A C 1.035 178.926 177.584 0.511 0.000 1.099 303 A CA 0.241 52.544 52.037 0.443 0.000 0.801 303 A CB -0.553 18.604 19.000 0.262 0.000 1.062 303 A HN 0.297 nan 8.150 nan 0.000 0.496 304 G N -1.315 107.795 108.800 0.517 0.000 2.516 304 G HA2 0.379 4.339 3.960 -0.001 0.000 0.276 304 G HA3 0.379 4.339 3.960 -0.001 0.000 0.276 304 G C 0.756 175.896 174.900 0.400 0.000 1.390 304 G CA -0.458 44.918 45.100 0.460 0.000 1.050 304 G HN 0.671 nan 8.290 nan 0.000 0.519 305 L N 0.451 121.754 121.223 0.133 0.000 2.353 305 L HA -0.028 4.311 4.340 -0.001 0.000 0.220 305 L C 2.946 179.810 176.870 -0.009 0.000 1.133 305 L CA 0.805 55.582 54.840 -0.104 0.000 0.798 305 L CB -0.342 41.569 42.059 -0.246 0.000 0.922 305 L HN 0.680 nan 8.230 nan 0.000 0.445 306 G N -0.347 108.511 108.800 0.097 0.000 2.470 306 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 306 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 306 G C 1.571 176.342 174.900 -0.216 0.000 1.121 306 G CA 0.640 45.785 45.100 0.076 0.000 0.766 306 G HN 0.495 nan 8.290 nan 0.000 0.553 307 G N 0.520 109.171 108.800 -0.249 0.000 2.450 307 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.220 307 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.220 307 G C 1.693 176.464 174.900 -0.216 0.000 1.130 307 G CA 1.109 46.083 45.100 -0.209 0.000 0.760 307 G HN 0.336 nan 8.290 nan 0.000 0.557 308 V N 0.516 120.369 119.914 -0.103 0.000 2.427 308 V HA -0.148 3.971 4.120 -0.001 0.000 0.248 308 V C 2.947 178.938 176.094 -0.172 0.000 1.051 308 V CA 1.411 63.649 62.300 -0.102 0.000 1.048 308 V CB -0.185 31.595 31.823 -0.072 0.000 0.666 308 V HN 0.271 nan 8.190 nan 0.000 0.456 309 V N -1.232 118.575 119.914 -0.178 0.000 2.548 309 V HA -0.212 3.908 4.120 -0.001 0.000 0.249 309 V C 2.505 178.487 176.094 -0.186 0.000 1.055 309 V CA 1.722 63.920 62.300 -0.171 0.000 1.065 309 V CB -0.728 31.047 31.823 -0.081 0.000 0.681 309 V HN 0.624 nan 8.190 nan 0.000 0.462 310 C N 0.256 119.364 119.300 -0.321 0.000 2.413 310 C HA -0.164 4.295 4.460 -0.001 0.000 0.276 310 C C 2.593 177.361 174.990 -0.370 0.000 1.248 310 C CA 1.003 59.751 59.018 -0.449 0.000 1.742 310 C CB -0.956 26.100 27.740 -1.141 0.000 2.017 310 C HN 0.518 nan 8.230 nan 0.000 0.481 311 I N 0.538 120.863 120.570 -0.409 0.000 2.179 311 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 311 I C 2.368 178.430 176.117 -0.092 0.000 1.088 311 I CA 1.592 62.779 61.300 -0.187 0.000 1.357 311 I CB -0.461 37.478 38.000 -0.102 0.000 1.051 311 I HN 0.330 nan 8.210 nan 0.000 0.409 312 L N 0.411 121.547 121.223 -0.144 0.000 2.217 312 L HA -0.139 4.200 4.340 -0.001 0.000 0.211 312 L C 2.761 179.521 176.870 -0.185 0.000 1.107 312 L CA 1.341 56.072 54.840 -0.183 0.000 0.783 312 L CB -0.561 41.300 42.059 -0.330 0.000 0.919 312 L HN 0.359 nan 8.230 nan 0.000 0.442 313 S N 0.025 115.659 115.700 -0.110 0.000 2.423 313 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 313 S C 2.142 176.726 174.600 -0.028 0.000 1.014 313 S CA 0.686 58.848 58.200 -0.063 0.000 0.965 313 S CB -0.226 63.084 63.200 0.183 0.000 0.785 313 S HN 0.328 nan 8.310 nan 0.000 0.495 314 A N 2.122 125.024 122.820 0.137 0.000 1.902 314 A HA 0.300 4.619 4.320 -0.001 0.000 0.217 314 A C 2.552 180.144 177.584 0.013 0.000 1.181 314 A CA 1.668 53.828 52.037 0.205 0.000 0.623 314 A CB -1.483 17.674 19.000 0.261 0.000 0.818 314 A HN 0.889 nan 8.150 nan 0.000 0.443 315 A N -0.849 121.959 122.820 -0.021 0.000 1.933 315 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 315 A C 2.085 179.605 177.584 -0.108 0.000 1.175 315 A CA 1.643 53.655 52.037 -0.042 0.000 0.628 315 A CB -0.512 18.471 19.000 -0.027 0.000 0.814 315 A HN 0.456 nan 8.150 nan 0.000 0.444 316 L N -0.345 120.769 121.223 -0.182 0.000 1.994 316 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 316 L C 2.547 179.244 176.870 -0.288 0.000 1.071 316 L CA 1.822 56.514 54.840 -0.246 0.000 0.745 316 L CB -0.493 41.371 42.059 -0.325 0.000 0.892 316 L HN 0.193 nan 8.230 nan 0.000 0.431 317 V N -0.522 119.158 119.914 -0.390 0.000 2.427 317 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 317 V C 2.658 178.626 176.094 -0.210 0.000 1.051 317 V CA 1.431 63.475 62.300 -0.426 0.000 1.048 317 V CB -1.187 30.101 31.823 -0.892 0.000 0.666 317 V HN 0.543 nan 8.190 nan 0.000 0.456 318 A N -0.529 122.211 122.820 -0.133 0.000 1.933 318 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 318 A C 2.034 179.593 177.584 -0.042 0.000 1.175 318 A CA 1.333 53.346 52.037 -0.041 0.000 0.628 318 A CB -0.272 18.732 19.000 0.006 0.000 0.814 318 A HN 0.548 nan 8.150 nan 0.000 0.444 319 Q N -1.062 118.699 119.800 -0.064 0.000 2.280 319 Q HA 0.110 4.450 4.340 -0.001 0.000 0.201 319 Q C -0.348 175.611 176.000 -0.069 0.000 0.890 319 Q CA 0.211 55.984 55.803 -0.051 0.000 0.947 319 Q CB 0.178 28.890 28.738 -0.042 0.000 1.081 319 Q HN 0.771 nan 8.270 nan 0.000 0.502 320 Q N 0.628 120.368 119.800 -0.100 0.000 2.453 320 Q HA -0.200 4.139 4.340 -0.001 0.000 0.294 320 Q C 0.458 176.382 176.000 -0.127 0.000 1.295 320 Q CA 0.280 56.017 55.803 -0.111 0.000 0.853 320 Q CB -0.391 28.316 28.738 -0.053 0.000 1.193 320 Q HN 0.171 nan 8.270 nan 0.000 0.461 321 K N -0.469 119.839 120.400 -0.153 0.000 2.442 321 K HA 0.053 4.373 4.320 -0.001 0.000 0.198 321 K C 0.563 177.076 176.600 -0.146 0.000 1.042 321 K CA 0.897 57.109 56.287 -0.125 0.000 0.958 321 K CB 0.325 32.758 32.500 -0.111 0.000 0.766 321 K HN 0.376 nan 8.250 nan 0.000 0.474 322 L N -0.423 120.660 121.223 -0.234 0.000 2.653 322 L HA 0.087 4.427 4.340 -0.001 0.000 0.257 322 L C -0.442 176.195 176.870 -0.389 0.000 0.969 322 L CA -0.724 53.964 54.840 -0.254 0.000 0.869 322 L CB 2.257 44.175 42.059 -0.236 0.000 1.439 322 L HN -0.089 nan 8.230 nan 0.000 0.414 323 S N -0.799 114.742 115.700 -0.266 0.000 2.632 323 S HA 0.361 4.831 4.470 -0.001 0.000 0.271 323 S C 0.132 174.557 174.600 -0.292 0.000 1.260 323 S CA -0.470 57.595 58.200 -0.225 0.000 1.010 323 S CB 1.039 64.227 63.200 -0.020 0.000 0.965 323 S HN 0.586 nan 8.310 nan 0.000 0.534 324 W N 1.887 123.168 121.300 -0.032 0.000 2.501 324 W HA 0.237 4.897 4.660 -0.000 0.000 0.309 324 W C 1.158 177.669 176.519 -0.014 0.000 1.165 324 W CA 0.523 57.855 57.345 -0.020 0.000 1.381 324 W CB -0.302 29.150 29.460 -0.015 0.000 1.142 324 W HN 0.772 nan 8.180 nan 0.000 0.509 325 K N 0.000 120.542 120.400 0.236 0.000 2.780 325 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 325 K CA 0.000 56.356 56.287 0.115 0.000 0.838 325 K CB 0.000 32.554 32.500 0.091 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543