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 3i25_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.667 176.600 0.111 0.000 1.382 1 E CA 0.000 56.454 56.400 0.090 0.000 0.976 1 E CB 0.000 29.755 29.700 0.092 0.000 0.812 2 M N 1.272 120.931 119.600 0.099 0.000 2.492 2 M HA 0.152 4.633 4.480 0.001 0.000 0.255 2 M C 0.620 176.966 176.300 0.075 0.000 1.139 2 M CA 0.329 55.694 55.300 0.108 0.000 1.096 2 M CB 0.911 33.583 32.600 0.121 0.000 1.360 2 M HN -0.186 nan 8.290 nan 0.000 0.480 3 V N 2.397 122.344 119.914 0.054 0.000 2.694 3 V HA -0.125 3.995 4.120 0.001 0.000 0.306 3 V C 0.564 176.657 176.094 -0.002 0.000 1.054 3 V CA 0.964 63.280 62.300 0.026 0.000 1.161 3 V CB 0.362 32.192 31.823 0.012 0.000 0.916 3 V HN 0.576 nan 8.190 nan 0.000 0.490 4 D N 2.423 122.817 120.400 -0.009 0.000 3.041 4 D HA -0.178 4.463 4.640 0.001 0.000 0.220 4 D C 0.975 177.236 176.300 -0.063 0.000 1.157 4 D CA 1.102 55.081 54.000 -0.034 0.000 0.876 4 D CB -0.804 39.967 40.800 -0.049 0.000 1.107 4 D HN 0.898 nan 8.370 nan 0.000 0.422 5 N N 0.218 118.900 118.700 -0.030 0.000 2.383 5 N HA 0.009 4.750 4.740 0.001 0.000 0.192 5 N C 0.251 175.760 175.510 -0.002 0.000 1.141 5 N CA 0.282 53.318 53.050 -0.024 0.000 0.851 5 N CB -0.013 38.519 38.487 0.076 0.000 0.976 5 N HN 0.389 nan 8.380 nan 0.000 0.465 6 L N 0.067 121.277 121.223 -0.021 0.000 2.334 6 L HA 0.596 4.936 4.340 0.001 0.000 0.273 6 L C 0.129 176.922 176.870 -0.129 0.000 1.013 6 L CA -0.933 53.877 54.840 -0.049 0.000 0.816 6 L CB 1.641 43.712 42.059 0.020 0.000 1.278 6 L HN -0.092 nan 8.230 nan 0.000 0.431 7 R N 0.796 121.061 120.500 -0.392 0.000 2.808 7 R HA 0.867 5.207 4.340 0.001 0.000 0.272 7 R C -0.554 175.251 176.300 -0.825 0.000 0.995 7 R CA -0.849 54.944 56.100 -0.512 0.000 0.917 7 R CB 2.191 32.205 30.300 -0.477 0.000 1.217 7 R HN 0.851 nan 8.270 nan 0.000 0.471 8 G N 0.504 109.025 108.800 -0.464 0.000 2.548 8 G HA2 0.401 4.362 3.960 0.001 0.000 0.301 8 G HA3 0.401 4.362 3.960 0.001 0.000 0.301 8 G C -1.516 173.326 174.900 -0.098 0.000 1.349 8 G CA -0.644 44.287 45.100 -0.281 0.000 0.792 8 G HN 0.165 nan 8.290 nan 0.000 0.481 9 K N 0.543 120.935 120.400 -0.013 0.000 2.138 9 K HA 0.528 4.849 4.320 0.001 0.000 0.263 9 K C 0.141 176.686 176.600 -0.092 0.000 0.965 9 K CA -0.592 55.675 56.287 -0.033 0.000 0.868 9 K CB 1.889 34.393 32.500 0.007 0.000 1.083 9 K HN 0.443 nan 8.250 nan 0.000 0.443 10 S N 0.680 116.334 115.700 -0.077 0.000 2.673 10 S HA 0.138 4.609 4.470 0.001 0.000 0.308 10 S C 1.213 175.787 174.600 -0.042 0.000 1.246 10 S CA 1.455 59.615 58.200 -0.066 0.000 1.077 10 S CB -0.684 62.502 63.200 -0.022 0.000 0.814 10 S HN 0.846 nan 8.310 nan 0.000 0.503 11 G N 4.157 112.931 108.800 -0.042 0.000 2.162 11 G HA2 -0.239 3.722 3.960 0.001 0.000 0.260 11 G HA3 -0.239 3.722 3.960 0.001 0.000 0.260 11 G C 0.478 175.388 174.900 0.017 0.000 0.976 11 G CA 0.684 45.786 45.100 0.002 0.000 0.655 11 G HN 0.731 nan 8.290 nan 0.000 0.533 12 Q N -0.503 119.303 119.800 0.010 0.000 2.246 12 Q HA 0.458 4.798 4.340 0.001 0.000 0.222 12 Q C 0.992 177.153 176.000 0.268 0.000 0.851 12 Q CA 0.406 56.273 55.803 0.106 0.000 0.945 12 Q CB 1.697 30.474 28.738 0.065 0.000 1.122 12 Q HN 1.635 nan 8.270 nan 0.000 0.508 13 G N 0.760 109.611 108.800 0.085 0.000 2.592 13 G HA2 -0.129 3.831 3.960 0.001 0.000 0.685 13 G HA3 -0.129 3.831 3.960 0.001 0.000 0.685 13 G C -1.575 173.296 174.900 -0.049 0.000 1.278 13 G CA -1.039 44.093 45.100 0.053 0.000 0.822 13 G HN 0.085 nan 8.290 nan 0.000 0.652 14 Y N 0.647 120.921 120.300 -0.044 0.000 2.320 14 Y HA 0.674 5.225 4.550 0.001 0.000 0.334 14 Y C 0.652 176.490 175.900 -0.103 0.000 1.055 14 Y CA -0.129 57.905 58.100 -0.110 0.000 1.143 14 Y CB 1.585 39.986 38.460 -0.098 0.000 1.193 14 Y HN 0.781 nan 8.280 nan 0.000 0.477 15 Y N 0.354 120.711 120.300 0.095 0.000 2.524 15 Y HA 0.769 5.320 4.550 0.001 0.000 0.347 15 Y C -1.694 174.242 175.900 0.061 0.000 1.005 15 Y CA -1.847 56.273 58.100 0.033 0.000 1.025 15 Y CB 0.667 39.184 38.460 0.096 0.000 1.275 15 Y HN 0.413 nan 8.280 nan 0.000 0.460 16 V N 2.327 122.375 119.914 0.223 0.000 2.667 16 V HA 0.405 4.526 4.120 0.001 0.000 0.308 16 V C -0.498 175.731 176.094 0.225 0.000 1.048 16 V CA -0.793 61.607 62.300 0.166 0.000 0.928 16 V CB 1.685 33.540 31.823 0.053 0.000 1.004 16 V HN 0.981 nan 8.190 nan 0.000 0.444 17 E N 5.313 125.645 120.200 0.220 0.000 2.316 17 E HA 0.437 4.788 4.350 0.001 0.000 0.275 17 E C -0.781 175.873 176.600 0.089 0.000 1.029 17 E CA -0.182 56.324 56.400 0.176 0.000 0.871 17 E CB 0.814 30.638 29.700 0.207 0.000 1.022 17 E HN 0.676 nan 8.360 nan 0.000 0.418 18 M N 2.050 121.685 119.600 0.058 0.000 2.658 18 M HA 0.333 4.814 4.480 0.001 0.000 0.295 18 M C -0.674 175.642 176.300 0.026 0.000 1.248 18 M CA -0.933 54.376 55.300 0.014 0.000 0.843 18 M CB 2.519 35.106 32.600 -0.022 0.000 1.749 18 M HN 0.548 nan 8.290 nan 0.000 0.464 19 T N -0.234 114.332 114.554 0.020 0.000 2.861 19 T HA 0.786 5.137 4.350 0.001 0.000 0.287 19 T C -0.804 173.918 174.700 0.038 0.000 1.003 19 T CA -0.771 61.346 62.100 0.027 0.000 0.977 19 T CB 1.346 70.227 68.868 0.023 0.000 0.996 19 T HN 0.653 nan 8.240 nan 0.000 0.448 20 V N -0.038 119.886 119.914 0.016 0.000 2.680 20 V HA 1.006 5.127 4.120 0.001 0.000 0.309 20 V C 0.650 176.796 176.094 0.086 0.000 1.052 20 V CA 0.194 62.492 62.300 -0.004 0.000 0.908 20 V CB 0.547 32.201 31.823 -0.281 0.000 1.001 20 V HN 1.981 nan 8.190 nan 0.000 0.431 21 G N 2.970 111.855 108.800 0.141 0.000 2.698 21 G HA2 0.119 4.080 3.960 0.001 0.000 0.225 21 G HA3 0.119 4.080 3.960 0.001 0.000 0.225 21 G C -0.325 174.654 174.900 0.132 0.000 1.345 21 G CA -0.262 44.959 45.100 0.203 0.000 0.871 21 G HN 1.786 nan 8.290 nan 0.000 0.540 22 S N 2.189 117.961 115.700 0.121 0.000 2.737 22 S HA 0.629 5.100 4.470 0.001 0.000 0.269 22 S C -2.434 172.205 174.600 0.064 0.000 1.150 22 S CA -0.403 57.846 58.200 0.081 0.000 1.077 22 S CB 2.599 65.844 63.200 0.076 0.000 1.075 22 S HN 0.787 nan 8.310 nan 0.000 0.476 23 P HA 0.200 nan 4.420 nan 0.000 0.269 23 P C -2.811 174.520 177.300 0.052 0.000 1.209 23 P CA -1.300 61.825 63.100 0.041 0.000 0.776 23 P CB -0.719 30.997 31.700 0.026 0.000 0.876 24 P HA -0.058 nan 4.420 nan 0.000 0.255 24 P C -0.337 176.991 177.300 0.047 0.000 1.161 24 P CA 0.911 64.040 63.100 0.049 0.000 0.768 24 P CB 0.081 31.800 31.700 0.032 0.000 0.746 25 Q N 1.645 121.484 119.800 0.066 0.000 2.257 25 Q HA 0.334 4.674 4.340 0.001 0.000 0.255 25 Q C 0.035 176.057 176.000 0.036 0.000 0.920 25 Q CA -0.372 55.465 55.803 0.057 0.000 0.927 25 Q CB 1.091 29.895 28.738 0.110 0.000 1.229 25 Q HN 0.322 nan 8.270 nan 0.000 0.433 26 T N 3.704 118.272 114.554 0.023 0.000 2.767 26 T HA 0.573 4.924 4.350 0.001 0.000 0.288 26 T C -0.446 174.266 174.700 0.020 0.000 0.963 26 T CA -0.346 61.767 62.100 0.022 0.000 1.019 26 T CB 0.261 69.141 68.868 0.021 0.000 0.923 26 T HN 0.320 nan 8.240 nan 0.000 0.468 27 L N 3.335 124.575 121.223 0.029 0.000 2.434 27 L HA 0.478 4.819 4.340 0.001 0.000 0.260 27 L C -0.192 176.709 176.870 0.052 0.000 0.983 27 L CA -1.074 53.784 54.840 0.030 0.000 0.820 27 L CB 2.205 44.281 42.059 0.029 0.000 1.361 27 L HN 0.542 nan 8.230 nan 0.000 0.410 28 N N 2.605 121.319 118.700 0.022 0.000 2.444 28 N HA 0.510 5.251 4.740 0.001 0.000 0.271 28 N C -1.159 174.426 175.510 0.124 0.000 1.069 28 N CA -0.562 52.506 53.050 0.030 0.000 0.965 28 N CB 1.310 39.583 38.487 -0.356 0.000 1.092 28 N HN 0.256 nan 8.380 nan 0.000 0.476 29 I N 3.060 123.740 120.570 0.182 0.000 2.410 29 I HA 0.183 4.354 4.170 0.001 0.000 0.286 29 I C -0.102 176.048 176.117 0.056 0.000 1.009 29 I CA -0.835 60.551 61.300 0.143 0.000 1.111 29 I CB 1.207 39.282 38.000 0.125 0.000 1.262 29 I HN 0.456 nan 8.210 nan 0.000 0.443 30 L N 7.857 128.972 121.223 -0.180 0.000 2.559 30 L HA 0.052 4.393 4.340 0.001 0.000 0.274 30 L C -0.120 176.602 176.870 -0.247 0.000 1.205 30 L CA 0.554 55.109 54.840 -0.475 0.000 0.907 30 L CB 0.535 41.859 42.059 -1.225 0.000 1.153 30 L HN 0.339 nan 8.230 nan 0.000 0.490 31 V N 5.246 125.058 119.914 -0.171 0.000 2.408 31 V HA 0.219 4.340 4.120 0.001 0.000 0.267 31 V C -0.261 175.745 176.094 -0.147 0.000 1.047 31 V CA -0.262 61.950 62.300 -0.147 0.000 0.937 31 V CB 0.962 32.717 31.823 -0.113 0.000 0.999 31 V HN 0.787 nan 8.190 nan 0.000 0.472 32 D N 3.202 123.521 120.400 -0.134 0.000 2.420 32 D HA 0.223 4.863 4.640 0.001 0.000 0.255 32 D C 1.142 177.418 176.300 -0.040 0.000 1.185 32 D CA -0.149 53.805 54.000 -0.077 0.000 0.904 32 D CB 1.698 42.468 40.800 -0.050 0.000 1.102 32 D HN 0.587 nan 8.370 nan 0.000 0.534 33 T N -0.191 114.341 114.554 -0.038 0.000 3.118 33 T HA 0.080 4.431 4.350 0.001 0.000 0.260 33 T C 1.588 176.418 174.700 0.217 0.000 1.139 33 T CA 0.428 62.554 62.100 0.045 0.000 1.085 33 T CB 0.077 68.854 68.868 -0.152 0.000 0.934 33 T HN 0.294 nan 8.240 nan 0.000 0.518 34 G N 0.924 109.829 108.800 0.175 0.000 3.181 34 G HA2 0.427 4.388 3.960 0.001 0.000 0.219 34 G HA3 0.427 4.388 3.960 0.001 0.000 0.219 34 G C 0.272 175.313 174.900 0.236 0.000 1.182 34 G CA 0.093 45.341 45.100 0.248 0.000 0.791 34 G HN 0.818 nan 8.290 nan 0.000 0.537 35 S N -2.274 113.519 115.700 0.154 0.000 2.656 35 S HA 0.622 5.093 4.470 0.001 0.000 0.273 35 S C -0.077 174.567 174.600 0.073 0.000 1.168 35 S CA -0.222 58.054 58.200 0.126 0.000 0.817 35 S CB 1.699 65.096 63.200 0.328 0.000 1.146 35 S HN -0.024 nan 8.310 nan 0.000 0.475 36 S N 0.100 115.839 115.700 0.065 0.000 2.847 36 S HA 0.368 4.839 4.470 0.001 0.000 0.254 36 S C -0.532 174.151 174.600 0.138 0.000 1.039 36 S CA -0.453 57.788 58.200 0.069 0.000 1.113 36 S CB -0.314 62.898 63.200 0.021 0.000 1.092 36 S HN 0.688 nan 8.310 nan 0.000 0.620 37 N N 1.358 120.174 118.700 0.194 0.000 2.443 37 N HA 0.475 5.216 4.740 0.001 0.000 0.295 37 N C -1.252 174.476 175.510 0.363 0.000 1.076 37 N CA -0.390 52.827 53.050 0.279 0.000 0.919 37 N CB 0.950 39.633 38.487 0.326 0.000 1.176 37 N HN 0.286 nan 8.380 nan 0.000 0.487 38 F N 1.797 121.837 119.950 0.150 0.000 2.405 38 F HA 0.675 5.203 4.527 0.001 0.000 0.355 38 F C -0.436 175.392 175.800 0.046 0.000 1.121 38 F CA -0.653 57.391 58.000 0.072 0.000 1.112 38 F CB 0.454 39.485 39.000 0.052 0.000 1.126 38 F HN 0.466 nan 8.300 nan 0.000 0.481 39 A N 5.795 128.468 122.820 -0.244 0.000 2.486 39 A HA 0.709 5.030 4.320 0.001 0.000 0.300 39 A C -1.571 175.737 177.584 -0.459 0.000 1.048 39 A CA -0.569 51.174 52.037 -0.489 0.000 0.696 39 A CB 1.599 20.162 19.000 -0.728 0.000 1.278 39 A HN 0.947 nan 8.150 nan 0.000 0.405 40 V N -0.310 119.347 119.914 -0.429 0.000 2.789 40 V HA 0.907 5.027 4.120 0.001 0.000 0.311 40 V C 0.484 176.564 176.094 -0.024 0.000 1.073 40 V CA -0.302 61.892 62.300 -0.176 0.000 0.921 40 V CB 1.230 32.893 31.823 -0.266 0.000 1.009 40 V HN 1.789 nan 8.190 nan 0.000 0.426 41 G N 2.071 110.970 108.800 0.164 0.000 2.202 41 G HA2 0.462 4.423 3.960 0.001 0.000 0.251 41 G HA3 0.462 4.423 3.960 0.001 0.000 0.251 41 G C 0.537 175.485 174.900 0.081 0.000 1.219 41 G CA 0.277 45.435 45.100 0.096 0.000 0.943 41 G HN 1.962 nan 8.290 nan 0.000 0.465 42 A N 1.719 124.541 122.820 0.003 0.000 2.616 42 A HA 0.793 5.113 4.320 0.001 0.000 0.294 42 A C 0.649 178.062 177.584 -0.286 0.000 1.091 42 A CA 0.659 52.701 52.037 0.009 0.000 0.971 42 A CB 0.121 19.134 19.000 0.021 0.000 1.222 42 A HN 1.972 nan 8.150 nan 0.000 0.521 43 A N -0.066 122.384 122.820 -0.615 0.000 2.605 43 A HA 0.736 5.057 4.320 0.001 0.000 0.294 43 A C -3.352 173.683 177.584 -0.915 0.000 1.062 43 A CA -1.248 50.309 52.037 -0.800 0.000 0.682 43 A CB 0.511 19.320 19.000 -0.319 0.000 1.278 43 A HN 0.032 nan 8.150 nan 0.000 0.410 44 P HA 0.297 nan 4.420 nan 0.000 0.267 44 P C -0.795 176.408 177.300 -0.162 0.000 1.200 44 P CA 0.545 63.435 63.100 -0.350 0.000 0.772 44 P CB 0.234 31.844 31.700 -0.151 0.000 0.855 45 H N 2.887 121.828 119.070 -0.215 0.000 3.038 45 H HA 0.171 4.727 4.556 0.001 0.000 0.362 45 H C -2.106 173.105 175.328 -0.194 0.000 1.167 45 H CA -1.751 54.165 56.048 -0.219 0.000 1.197 45 H CB 2.205 31.797 29.762 -0.284 0.000 1.840 45 H HN 0.179 nan 8.280 nan 0.000 0.540 46 P HA -0.093 nan 4.420 nan 0.000 0.220 46 P C 1.055 178.467 177.300 0.188 0.000 1.144 46 P CA 1.249 64.254 63.100 -0.158 0.000 0.800 46 P CB -0.001 31.500 31.700 -0.332 0.000 0.772 47 F N -1.541 118.493 119.950 0.141 0.000 2.731 47 F HA 0.186 4.713 4.527 0.001 0.000 0.298 47 F C 1.312 176.880 175.800 -0.387 0.000 1.106 47 F CA -0.620 57.321 58.000 -0.098 0.000 1.329 47 F CB 0.379 39.374 39.000 -0.008 0.000 1.100 47 F HN -0.251 nan 8.300 nan 0.000 0.592 48 L N 0.994 122.113 121.223 -0.173 0.000 2.312 48 L HA 0.194 4.534 4.340 0.001 0.000 0.281 48 L C 0.885 177.600 176.870 -0.259 0.000 1.070 48 L CA -0.349 54.295 54.840 -0.326 0.000 0.805 48 L CB 0.870 42.726 42.059 -0.340 0.000 1.174 48 L HN 0.130 nan 8.230 nan 0.000 0.434 49 H N 2.494 121.526 119.070 -0.062 0.000 2.705 49 H HA 0.314 4.871 4.556 0.001 0.000 0.269 49 H C 0.107 175.413 175.328 -0.037 0.000 0.998 49 H CA 0.157 56.183 56.048 -0.037 0.000 1.193 49 H CB 0.888 30.614 29.762 -0.059 0.000 1.485 49 H HN 0.498 nan 8.280 nan 0.000 0.521 50 R N -0.228 120.308 120.500 0.061 0.000 2.663 50 R HA 0.352 4.692 4.340 0.001 0.000 0.267 50 R C -1.899 174.435 176.300 0.057 0.000 1.038 50 R CA -0.745 55.349 56.100 -0.010 0.000 0.886 50 R CB 1.946 32.238 30.300 -0.013 0.000 1.249 50 R HN 0.049 nan 8.270 nan 0.000 0.463 51 Y N -0.256 120.022 120.300 -0.037 0.000 2.713 51 Y HA 0.416 4.966 4.550 0.001 0.000 0.335 51 Y C -2.056 173.874 175.900 0.050 0.000 1.222 51 Y CA -1.401 56.683 58.100 -0.027 0.000 1.061 51 Y CB 0.475 38.894 38.460 -0.069 0.000 1.314 51 Y HN 0.508 nan 8.280 nan 0.000 0.453 52 Y N 2.870 123.266 120.300 0.160 0.000 2.436 52 Y HA 0.410 4.961 4.550 0.001 0.000 0.336 52 Y C -0.518 175.440 175.900 0.097 0.000 1.049 52 Y CA -0.742 57.385 58.100 0.046 0.000 1.294 52 Y CB 1.013 39.467 38.460 -0.010 0.000 1.179 52 Y HN 0.709 nan 8.280 nan 0.000 0.520 53 Q N 7.073 126.776 119.800 -0.162 0.000 2.466 53 Q HA 0.283 4.624 4.340 0.001 0.000 0.242 53 Q C 0.849 176.540 176.000 -0.516 0.000 1.046 53 Q CA -0.391 55.253 55.803 -0.266 0.000 0.841 53 Q CB 0.988 29.620 28.738 -0.177 0.000 1.193 53 Q HN 0.807 nan 8.270 nan 0.000 0.508 54 R N 1.017 121.035 120.500 -0.803 0.000 2.115 54 R HA -0.180 4.160 4.340 0.001 0.000 0.230 54 R C 2.188 178.195 176.300 -0.488 0.000 1.111 54 R CA 1.290 56.815 56.100 -0.957 0.000 0.976 54 R CB 0.120 29.623 30.300 -1.329 0.000 0.870 54 R HN 0.605 nan 8.270 nan 0.000 0.445 55 Q N 1.211 120.819 119.800 -0.320 0.000 2.170 55 Q HA -0.158 4.182 4.340 0.001 0.000 0.203 55 Q C 1.613 177.555 176.000 -0.096 0.000 0.976 55 Q CA 1.502 57.212 55.803 -0.155 0.000 0.858 55 Q CB -0.256 28.416 28.738 -0.110 0.000 0.907 55 Q HN 0.426 nan 8.270 nan 0.000 0.433 56 L N 1.451 122.606 121.223 -0.113 0.000 2.599 56 L HA 0.164 4.505 4.340 0.001 0.000 0.230 56 L C 0.998 177.857 176.870 -0.018 0.000 1.141 56 L CA 0.055 54.860 54.840 -0.059 0.000 0.877 56 L CB 0.075 42.096 42.059 -0.063 0.000 1.009 56 L HN 0.062 nan 8.230 nan 0.000 0.447 57 S N -0.762 114.931 115.700 -0.013 0.000 2.478 57 S HA 0.252 4.722 4.470 0.001 0.000 0.312 57 S C 0.926 175.592 174.600 0.109 0.000 1.094 57 S CA -0.450 57.793 58.200 0.072 0.000 1.081 57 S CB 1.610 64.896 63.200 0.143 0.000 1.007 57 S HN 0.236 nan 8.310 nan 0.000 0.475 58 S N 2.664 118.423 115.700 0.100 0.000 2.558 58 S HA 0.004 4.474 4.470 0.001 0.000 0.217 58 S C 1.248 175.911 174.600 0.105 0.000 0.975 58 S CA 0.651 58.905 58.200 0.091 0.000 0.912 58 S CB -0.475 62.761 63.200 0.060 0.000 0.776 58 S HN 0.841 nan 8.310 nan 0.000 0.526 59 T N -2.305 112.329 114.554 0.133 0.000 3.040 59 T HA 0.229 4.580 4.350 0.001 0.000 0.250 59 T C 0.297 175.087 174.700 0.149 0.000 1.058 59 T CA -0.512 61.659 62.100 0.118 0.000 0.988 59 T CB -0.687 68.246 68.868 0.108 0.000 0.993 59 T HN 0.399 nan 8.240 nan 0.000 0.519 60 Y N 3.569 123.921 120.300 0.087 0.000 2.712 60 Y HA 0.263 4.814 4.550 0.001 0.000 0.333 60 Y C 0.170 176.110 175.900 0.067 0.000 1.225 60 Y CA -0.636 57.522 58.100 0.097 0.000 1.499 60 Y CB 0.312 38.818 38.460 0.076 0.000 1.288 60 Y HN 0.067 nan 8.280 nan 0.000 0.575 61 R N 5.096 125.124 120.500 -0.787 0.000 2.502 61 R HA 0.157 4.498 4.340 0.001 0.000 0.300 61 R C -1.370 174.369 176.300 -0.936 0.000 0.984 61 R CA -1.051 54.643 56.100 -0.677 0.000 0.882 61 R CB 1.231 31.368 30.300 -0.272 0.000 1.180 61 R HN 0.657 nan 8.270 nan 0.000 0.444 62 D N 3.297 123.277 120.400 -0.701 0.000 2.383 62 D HA 0.034 4.674 4.640 0.001 0.000 0.252 62 D C 0.761 176.988 176.300 -0.122 0.000 1.166 62 D CA 0.116 53.963 54.000 -0.254 0.000 0.879 62 D CB 1.225 42.037 40.800 0.020 0.000 1.164 62 D HN 0.501 nan 8.370 nan 0.000 0.462 63 L N 3.687 124.884 121.223 -0.043 0.000 2.509 63 L HA 0.089 4.430 4.340 0.001 0.000 0.222 63 L C 1.321 178.201 176.870 0.017 0.000 1.123 63 L CA -0.128 54.706 54.840 -0.009 0.000 0.856 63 L CB 0.039 42.108 42.059 0.017 0.000 0.985 63 L HN 0.444 nan 8.230 nan 0.000 0.456 64 R N 0.949 121.470 120.500 0.034 0.000 3.776 64 R HA -0.145 4.195 4.340 0.001 0.000 0.312 64 R C -0.687 175.639 176.300 0.044 0.000 1.181 64 R CA 0.600 56.724 56.100 0.041 0.000 0.836 64 R CB -1.688 28.628 30.300 0.026 0.000 1.324 64 R HN 0.238 nan 8.270 nan 0.000 0.501 65 K N -1.200 119.233 120.400 0.056 0.000 2.371 65 K HA 0.622 4.942 4.320 0.001 0.000 0.251 65 K C 0.396 177.042 176.600 0.078 0.000 0.934 65 K CA 0.127 56.448 56.287 0.057 0.000 0.798 65 K CB 1.798 34.330 32.500 0.054 0.000 1.204 65 K HN 0.192 nan 8.250 nan 0.000 0.427 66 G N 0.355 109.200 108.800 0.074 0.000 2.528 66 G HA2 0.559 4.520 3.960 0.001 0.000 0.289 66 G HA3 0.559 4.520 3.960 0.001 0.000 0.289 66 G C -1.185 173.780 174.900 0.109 0.000 1.192 66 G CA -0.416 44.742 45.100 0.096 0.000 0.921 66 G HN 0.396 nan 8.290 nan 0.000 0.512 67 V N -0.179 119.824 119.914 0.148 0.000 3.048 67 V HA 0.653 4.773 4.120 0.001 0.000 0.303 67 V C -2.035 174.128 176.094 0.115 0.000 1.214 67 V CA -0.920 61.459 62.300 0.130 0.000 0.984 67 V CB 2.026 33.952 31.823 0.172 0.000 1.054 67 V HN 0.852 nan 8.190 nan 0.000 0.430 68 Y N 5.014 125.206 120.300 -0.181 0.000 2.425 68 Y HA 0.806 5.357 4.550 0.001 0.000 0.344 68 Y C -1.162 174.370 175.900 -0.613 0.000 0.969 68 Y CA -0.703 57.190 58.100 -0.345 0.000 1.052 68 Y CB 2.240 40.572 38.460 -0.213 0.000 1.215 68 Y HN 0.425 nan 8.280 nan 0.000 0.451 69 V N 8.449 127.383 119.914 -1.632 0.000 2.419 69 V HA 0.432 4.553 4.120 0.001 0.000 0.287 69 V C -2.560 172.504 176.094 -1.718 0.000 1.017 69 V CA -1.604 59.698 62.300 -1.664 0.000 0.844 69 V CB 1.427 32.135 31.823 -1.859 0.000 1.011 69 V HN 0.674 nan 8.190 nan 0.000 0.429 70 P HA 0.584 nan 4.420 nan 0.000 0.290 70 P C -1.635 175.266 177.300 -0.664 0.000 1.275 70 P CA -0.366 62.246 63.100 -0.813 0.000 0.841 70 P CB 1.481 32.941 31.700 -0.400 0.000 1.042 71 Y N -1.168 119.030 120.300 -0.169 0.000 2.698 71 Y HA 0.315 4.866 4.550 0.001 0.000 0.332 71 Y C 2.163 178.055 175.900 -0.014 0.000 1.119 71 Y CA -0.578 57.489 58.100 -0.055 0.000 1.109 71 Y CB 0.361 38.833 38.460 0.020 0.000 1.308 71 Y HN 0.139 nan 8.280 nan 0.000 0.499 72 T N -0.727 113.943 114.554 0.192 0.000 2.788 72 T HA -0.216 4.135 4.350 0.001 0.000 0.268 72 T C 1.562 176.324 174.700 0.102 0.000 1.044 72 T CA 2.049 64.209 62.100 0.100 0.000 1.139 72 T CB -0.106 68.797 68.868 0.058 0.000 0.867 72 T HN 0.613 nan 8.240 nan 0.000 0.454 73 Q N 0.105 119.984 119.800 0.131 0.000 2.250 73 Q HA 0.277 4.618 4.340 0.001 0.000 0.200 73 Q C 0.909 177.001 176.000 0.153 0.000 0.941 73 Q CA 0.675 56.547 55.803 0.115 0.000 0.872 73 Q CB 0.375 29.167 28.738 0.089 0.000 0.965 73 Q HN 0.519 nan 8.270 nan 0.000 0.480 74 G N -0.409 108.524 108.800 0.222 0.000 2.490 74 G HA2 0.465 4.425 3.960 0.001 0.000 0.308 74 G HA3 0.465 4.425 3.960 0.001 0.000 0.308 74 G C -1.884 173.181 174.900 0.274 0.000 1.286 74 G CA -0.591 44.658 45.100 0.247 0.000 0.825 74 G HN 0.148 nan 8.290 nan 0.000 0.479 75 K N -1.144 119.372 120.400 0.194 0.000 2.597 75 K HA 0.632 4.953 4.320 0.001 0.000 0.282 75 K C -1.409 175.138 176.600 -0.088 0.000 0.975 75 K CA -1.110 55.114 56.287 -0.105 0.000 0.867 75 K CB 2.091 34.498 32.500 -0.156 0.000 1.465 75 K HN 1.094 nan 8.250 nan 0.000 0.417 76 W N 0.639 121.743 121.300 -0.326 0.000 3.075 76 W HA 0.558 5.218 4.660 0.001 0.000 0.334 76 W C -1.569 174.844 176.519 -0.177 0.000 1.243 76 W CA -0.744 56.442 57.345 -0.266 0.000 1.170 76 W CB 1.142 30.300 29.460 -0.503 0.000 1.452 76 W HN 0.906 nan 8.180 nan 0.000 0.572 77 E N 1.158 121.606 120.200 0.413 0.000 2.369 77 E HA 0.868 5.219 4.350 0.001 0.000 0.270 77 E C -0.449 176.434 176.600 0.471 0.000 0.909 77 E CA -0.890 55.754 56.400 0.406 0.000 0.775 77 E CB 2.689 32.555 29.700 0.276 0.000 1.270 77 E HN 0.820 nan 8.360 nan 0.000 0.445 78 G N 0.679 109.716 108.800 0.395 0.000 2.435 78 G HA2 0.282 4.243 3.960 0.001 0.000 0.296 78 G HA3 0.282 4.243 3.960 0.001 0.000 0.296 78 G C -1.554 173.464 174.900 0.198 0.000 1.240 78 G CA -0.830 44.410 45.100 0.234 0.000 0.872 78 G HN 0.494 nan 8.290 nan 0.000 0.480 79 E N 0.164 120.451 120.200 0.144 0.000 2.158 79 E HA 0.509 4.859 4.350 0.001 0.000 0.271 79 E C -0.379 176.316 176.600 0.159 0.000 0.911 79 E CA -0.505 55.979 56.400 0.140 0.000 0.767 79 E CB 2.432 32.207 29.700 0.125 0.000 1.120 79 E HN 0.307 nan 8.360 nan 0.000 0.405 80 L N 2.131 123.444 121.223 0.151 0.000 2.439 80 L HA 0.560 4.900 4.340 0.001 0.000 0.269 80 L C 0.738 177.695 176.870 0.145 0.000 1.179 80 L CA 0.165 55.091 54.840 0.144 0.000 0.828 80 L CB 0.689 42.818 42.059 0.117 0.000 1.106 80 L HN 0.712 nan 8.230 nan 0.000 0.467 81 G N 0.224 109.108 108.800 0.141 0.000 2.441 81 G HA2 0.520 4.480 3.960 0.001 0.000 0.294 81 G HA3 0.520 4.480 3.960 0.001 0.000 0.294 81 G C -1.255 173.697 174.900 0.086 0.000 1.393 81 G CA -0.110 45.035 45.100 0.075 0.000 0.796 81 G HN 0.608 nan 8.290 nan 0.000 0.494 82 T N -1.906 112.648 114.554 0.000 0.000 2.916 82 T HA 0.806 5.157 4.350 0.001 0.000 0.292 82 T C -1.337 173.431 174.700 0.113 0.000 1.055 82 T CA -0.592 61.551 62.100 0.072 0.000 1.009 82 T CB 2.899 71.788 68.868 0.035 0.000 1.118 82 T HN 0.715 nan 8.240 nan 0.000 0.497 83 D N -0.308 120.195 120.400 0.170 0.000 2.725 83 D HA 0.311 4.952 4.640 0.001 0.000 0.292 83 D C -1.160 175.242 176.300 0.171 0.000 1.288 83 D CA -0.639 53.483 54.000 0.205 0.000 0.784 83 D CB 1.586 42.583 40.800 0.328 0.000 1.308 83 D HN 0.684 nan 8.370 nan 0.000 0.429 84 L N 1.024 122.338 121.223 0.152 0.000 2.349 84 L HA 0.582 4.922 4.340 0.001 0.000 0.275 84 L C -0.259 176.694 176.870 0.140 0.000 1.115 84 L CA -0.648 54.267 54.840 0.125 0.000 0.820 84 L CB 1.267 43.383 42.059 0.096 0.000 1.135 84 L HN 0.114 nan 8.230 nan 0.000 0.445 85 V N 2.070 122.077 119.914 0.154 0.000 2.709 85 V HA 0.515 4.636 4.120 0.001 0.000 0.308 85 V C -0.351 175.825 176.094 0.136 0.000 1.062 85 V CA -0.454 61.946 62.300 0.167 0.000 0.901 85 V CB 2.178 34.162 31.823 0.268 0.000 1.003 85 V HN 0.822 nan 8.190 nan 0.000 0.425 86 S N 3.495 119.244 115.700 0.082 0.000 2.599 86 S HA 0.737 5.208 4.470 0.001 0.000 0.287 86 S C -0.779 173.835 174.600 0.023 0.000 1.105 86 S CA -0.569 57.667 58.200 0.062 0.000 0.899 86 S CB 1.919 65.140 63.200 0.035 0.000 1.100 86 S HN 0.564 nan 8.310 nan 0.000 0.482 87 I N 2.919 123.506 120.570 0.028 0.000 2.371 87 I HA 0.280 4.451 4.170 0.001 0.000 0.282 87 I C -1.976 174.128 176.117 -0.021 0.000 1.031 87 I CA -2.190 59.114 61.300 0.007 0.000 1.180 87 I CB 1.520 39.540 38.000 0.034 0.000 1.336 87 I HN 0.393 nan 8.210 nan 0.000 0.467 88 P HA -0.186 nan 4.420 nan 0.000 0.214 88 P C 0.503 177.614 177.300 -0.315 0.000 1.163 88 P CA 1.564 64.526 63.100 -0.230 0.000 0.889 88 P CB 0.046 31.538 31.700 -0.347 0.000 0.790 89 H N -0.790 118.306 119.070 0.043 0.000 2.557 89 H HA 0.531 5.087 4.556 0.001 0.000 0.236 89 H C 0.981 176.339 175.328 0.051 0.000 1.676 89 H CA 0.079 56.153 56.048 0.045 0.000 1.197 89 H CB -0.369 29.419 29.762 0.044 0.000 1.604 89 H HN 0.138 nan 8.280 nan 0.000 0.509 90 G N 1.055 109.916 108.800 0.101 0.000 3.058 90 G HA2 0.342 4.303 3.960 0.001 0.000 0.282 90 G HA3 0.342 4.303 3.960 0.001 0.000 0.282 90 G C -2.732 172.216 174.900 0.080 0.000 1.248 90 G CA -1.137 44.022 45.100 0.099 0.000 0.822 90 G HN -0.004 nan 8.290 nan 0.000 0.579 91 P HA 0.205 nan 4.420 nan 0.000 0.274 91 P C -0.794 176.530 177.300 0.040 0.000 1.246 91 P CA -0.417 62.719 63.100 0.060 0.000 0.795 91 P CB 0.891 32.623 31.700 0.053 0.000 1.006 92 N N 0.739 119.459 118.700 0.033 0.000 3.124 92 N HA 0.293 5.033 4.740 0.001 0.000 0.284 92 N C -0.765 174.756 175.510 0.018 0.000 1.209 92 N CA -0.251 52.813 53.050 0.023 0.000 1.149 92 N CB -0.886 37.614 38.487 0.023 0.000 1.434 92 N HN 0.210 nan 8.380 nan 0.000 0.529 93 V N -1.437 118.486 119.914 0.014 0.000 3.147 93 V HA 0.706 4.826 4.120 0.001 0.000 0.306 93 V C -0.228 175.872 176.094 0.009 0.000 1.209 93 V CA -0.854 61.447 62.300 0.002 0.000 1.023 93 V CB 1.765 33.575 31.823 -0.023 0.000 1.059 93 V HN 0.132 nan 8.190 nan 0.000 0.435 94 T N 2.278 116.834 114.554 0.002 0.000 2.861 94 T HA 0.769 5.120 4.350 0.001 0.000 0.287 94 T C -0.474 174.224 174.700 -0.002 0.000 1.003 94 T CA -0.372 61.739 62.100 0.019 0.000 0.977 94 T CB 1.539 70.423 68.868 0.026 0.000 0.996 94 T HN 1.595 nan 8.240 nan 0.000 0.448 95 V N 1.284 121.207 119.914 0.015 0.000 2.823 95 V HA 0.732 4.853 4.120 0.001 0.000 0.312 95 V C -0.344 175.767 176.094 0.027 0.000 1.072 95 V CA -1.463 60.819 62.300 -0.031 0.000 0.937 95 V CB 1.830 33.558 31.823 -0.158 0.000 1.013 95 V HN 0.840 nan 8.190 nan 0.000 0.430 96 R N 2.607 123.111 120.500 0.006 0.000 2.234 96 R HA 0.769 5.109 4.340 0.001 0.000 0.324 96 R C -0.228 176.100 176.300 0.047 0.000 1.054 96 R CA 0.476 56.602 56.100 0.043 0.000 0.912 96 R CB 0.779 31.093 30.300 0.025 0.000 1.030 96 R HN 1.254 nan 8.270 nan 0.000 0.455 97 A N 4.095 126.993 122.820 0.130 0.000 2.515 97 A HA 0.417 4.737 4.320 0.001 0.000 0.296 97 A C -1.138 176.583 177.584 0.228 0.000 1.094 97 A CA -1.100 51.045 52.037 0.180 0.000 0.718 97 A CB 1.306 20.504 19.000 0.331 0.000 1.307 97 A HN 0.780 nan 8.150 nan 0.000 0.408 98 N N 0.619 119.451 118.700 0.221 0.000 2.454 98 N HA 0.327 5.067 4.740 0.001 0.000 0.260 98 N C -0.746 174.939 175.510 0.293 0.000 1.218 98 N CA 0.766 53.946 53.050 0.217 0.000 0.904 98 N CB 0.358 38.953 38.487 0.180 0.000 1.065 98 N HN 0.526 nan 8.380 nan 0.000 0.462 99 I N 0.482 121.159 120.570 0.178 0.000 2.582 99 I HA 0.438 4.609 4.170 0.001 0.000 0.292 99 I C -0.232 175.906 176.117 0.036 0.000 1.066 99 I CA -1.186 60.119 61.300 0.009 0.000 1.053 99 I CB 2.041 39.981 38.000 -0.098 0.000 1.241 99 I HN 0.336 nan 8.210 nan 0.000 0.421 100 A N 4.213 126.997 122.820 -0.061 0.000 2.276 100 A HA 0.811 5.132 4.320 0.001 0.000 0.316 100 A C 0.019 177.517 177.584 -0.144 0.000 1.229 100 A CA -0.535 51.489 52.037 -0.022 0.000 0.851 100 A CB 0.873 19.892 19.000 0.032 0.000 1.165 100 A HN 0.830 nan 8.150 nan 0.000 0.513 101 A N 3.625 126.444 122.820 -0.002 0.000 2.310 101 A HA 0.546 4.867 4.320 0.001 0.000 0.300 101 A C 0.020 177.554 177.584 -0.083 0.000 1.269 101 A CA -0.287 51.752 52.037 0.002 0.000 0.909 101 A CB -0.459 18.581 19.000 0.066 0.000 1.144 101 A HN 0.757 nan 8.150 nan 0.000 0.540 102 I N 3.514 123.970 120.570 -0.189 0.000 2.452 102 I HA 0.081 4.252 4.170 0.001 0.000 0.287 102 I C 1.556 177.668 176.117 -0.008 0.000 1.079 102 I CA 0.284 61.477 61.300 -0.179 0.000 1.387 102 I CB 1.097 38.921 38.000 -0.294 0.000 1.404 102 I HN 0.866 nan 8.210 nan 0.000 0.522 103 T N 1.308 115.894 114.554 0.053 0.000 3.018 103 T HA 0.279 4.630 4.350 0.001 0.000 0.246 103 T C 0.535 175.286 174.700 0.085 0.000 1.026 103 T CA -0.072 62.053 62.100 0.041 0.000 1.081 103 T CB 0.307 69.198 68.868 0.039 0.000 0.970 103 T HN 0.529 nan 8.240 nan 0.000 0.475 104 E N 1.022 121.310 120.200 0.146 0.000 2.356 104 E HA 0.613 4.963 4.350 0.001 0.000 0.275 104 E C -1.364 175.371 176.600 0.224 0.000 0.904 104 E CA -0.852 55.648 56.400 0.167 0.000 0.757 104 E CB 2.468 32.247 29.700 0.132 0.000 1.232 104 E HN 0.404 nan 8.360 nan 0.000 0.442 105 S N 0.802 116.645 115.700 0.237 0.000 2.570 105 S HA 0.591 5.062 4.470 0.001 0.000 0.270 105 S C -1.672 173.063 174.600 0.225 0.000 1.149 105 S CA -0.991 57.353 58.200 0.240 0.000 0.837 105 S CB 2.255 65.597 63.200 0.235 0.000 1.124 105 S HN 0.506 nan 8.310 nan 0.000 0.465 106 D N 0.217 120.743 120.400 0.210 0.000 2.736 106 D HA 0.421 5.062 4.640 0.001 0.000 0.243 106 D C -0.847 175.578 176.300 0.209 0.000 1.304 106 D CA -0.436 53.676 54.000 0.187 0.000 0.934 106 D CB 0.961 41.849 40.800 0.146 0.000 1.382 106 D HN 0.727 nan 8.370 nan 0.000 0.571 107 K N 2.139 122.664 120.400 0.207 0.000 3.016 107 K HA -0.261 4.060 4.320 0.001 0.000 0.262 107 K C 0.088 176.831 176.600 0.238 0.000 1.043 107 K CA 0.646 57.058 56.287 0.208 0.000 0.761 107 K CB -1.226 31.373 32.500 0.166 0.000 1.230 107 K HN 0.443 nan 8.250 nan 0.000 0.485 108 F N 0.316 120.289 119.950 0.038 0.000 2.202 108 F HA 0.244 4.772 4.527 0.001 0.000 0.279 108 F C 0.769 176.515 175.800 -0.090 0.000 1.077 108 F CA 0.081 58.036 58.000 -0.074 0.000 1.193 108 F CB 0.137 38.987 39.000 -0.251 0.000 1.090 108 F HN -0.051 nan 8.300 nan 0.000 0.516 109 F N 1.841 121.732 119.950 -0.098 0.000 2.553 109 F HA 0.222 4.750 4.527 0.001 0.000 0.356 109 F C 0.100 175.788 175.800 -0.187 0.000 1.142 109 F CA 0.099 57.848 58.000 -0.418 0.000 1.322 109 F CB 0.076 38.801 39.000 -0.458 0.000 1.126 109 F HN -0.217 nan 8.300 nan 0.000 0.599 110 I N 2.116 122.496 120.570 -0.317 0.000 2.433 110 I HA 0.160 4.331 4.170 0.001 0.000 0.292 110 I C -0.407 175.417 176.117 -0.489 0.000 1.001 110 I CA -0.954 60.175 61.300 -0.284 0.000 1.119 110 I CB 1.748 39.596 38.000 -0.254 0.000 1.289 110 I HN 0.497 nan 8.210 nan 0.000 0.438 111 N N 4.208 122.411 118.700 -0.829 0.000 2.438 111 N HA 0.255 4.995 4.740 0.001 0.000 0.267 111 N C 0.813 176.029 175.510 -0.489 0.000 1.222 111 N CA 1.460 53.917 53.050 -0.988 0.000 0.930 111 N CB 0.546 38.195 38.487 -1.397 0.000 1.083 111 N HN 0.867 nan 8.380 nan 0.000 0.476 112 G N 1.780 110.367 108.800 -0.355 0.000 2.141 112 G HA2 -0.306 3.655 3.960 0.001 0.000 0.242 112 G HA3 -0.306 3.655 3.960 0.001 0.000 0.242 112 G C 0.919 175.717 174.900 -0.170 0.000 0.982 112 G CA 0.627 45.614 45.100 -0.189 0.000 0.662 112 G HN 0.819 nan 8.290 nan 0.000 0.527 113 S N -0.286 115.241 115.700 -0.287 0.000 2.470 113 S HA 0.089 4.560 4.470 0.001 0.000 0.225 113 S C 1.374 175.866 174.600 -0.180 0.000 1.006 113 S CA 1.272 59.321 58.200 -0.252 0.000 0.934 113 S CB -0.112 62.746 63.200 -0.570 0.000 0.778 113 S HN 1.552 nan 8.310 nan 0.000 0.517 114 N N 0.558 119.090 118.700 -0.280 0.000 2.878 114 N HA -0.115 4.626 4.740 0.001 0.000 0.247 114 N C -0.479 174.742 175.510 -0.481 0.000 1.021 114 N CA 1.431 54.316 53.050 -0.275 0.000 0.873 114 N CB -1.853 36.553 38.487 -0.135 0.000 1.128 114 N HN 0.886 nan 8.380 nan 0.000 0.571 115 W N -0.667 120.419 121.300 -0.357 0.000 2.689 115 W HA 0.711 5.372 4.660 0.001 0.000 0.340 115 W C 0.097 176.550 176.519 -0.110 0.000 1.060 115 W CA -0.651 56.510 57.345 -0.305 0.000 1.218 115 W CB 0.655 30.015 29.460 -0.167 0.000 1.410 115 W HN -0.080 nan 8.180 nan 0.000 0.528 116 E N 1.417 121.771 120.200 0.255 0.000 2.601 116 E HA 0.348 4.699 4.350 0.001 0.000 0.219 116 E C 0.582 177.443 176.600 0.435 0.000 0.964 116 E CA 0.082 56.578 56.400 0.159 0.000 1.050 116 E CB 1.471 31.179 29.700 0.014 0.000 1.068 116 E HN 0.669 nan 8.360 nan 0.000 0.496 117 G N 0.047 109.176 108.800 0.549 0.000 2.554 117 G HA2 0.590 4.551 3.960 0.001 0.000 0.306 117 G HA3 0.590 4.551 3.960 0.001 0.000 0.306 117 G C -1.798 173.269 174.900 0.279 0.000 1.320 117 G CA -0.699 44.644 45.100 0.405 0.000 0.800 117 G HN 0.051 nan 8.290 nan 0.000 0.481 118 I N -0.303 120.391 120.570 0.206 0.000 2.607 118 I HA 0.612 4.783 4.170 0.001 0.000 0.290 118 I C -1.715 174.537 176.117 0.224 0.000 1.129 118 I CA -1.099 60.279 61.300 0.130 0.000 1.042 118 I CB 2.056 40.208 38.000 0.253 0.000 1.242 118 I HN 0.469 nan 8.210 nan 0.000 0.421 119 L N 8.028 129.309 121.223 0.097 0.000 2.301 119 L HA 0.660 5.001 4.340 0.001 0.000 0.278 119 L C -0.013 176.863 176.870 0.009 0.000 1.022 119 L CA -0.096 54.770 54.840 0.043 0.000 0.854 119 L CB 0.991 42.933 42.059 -0.195 0.000 1.226 119 L HN 0.625 nan 8.230 nan 0.000 0.429 120 G N 5.224 114.090 108.800 0.110 0.000 2.351 120 G HA2 0.399 4.360 3.960 0.001 0.000 0.287 120 G HA3 0.399 4.360 3.960 0.001 0.000 0.287 120 G C 0.404 175.324 174.900 0.033 0.000 1.159 120 G CA -0.373 44.787 45.100 0.099 0.000 0.929 120 G HN 0.731 nan 8.290 nan 0.000 0.435 121 L N 1.972 123.171 121.223 -0.039 0.000 2.607 121 L HA 0.269 4.610 4.340 0.001 0.000 0.228 121 L C 1.863 178.745 176.870 0.020 0.000 1.123 121 L CA -0.097 54.667 54.840 -0.126 0.000 0.890 121 L CB 0.034 41.819 42.059 -0.456 0.000 1.103 121 L HN 0.594 nan 8.230 nan 0.000 0.468 122 A N -0.968 121.849 122.820 -0.005 0.000 2.336 122 A HA 0.426 4.747 4.320 0.001 0.000 0.278 122 A C -0.673 176.744 177.584 -0.279 0.000 1.371 122 A CA -0.169 51.700 52.037 -0.280 0.000 0.842 122 A CB 0.043 18.914 19.000 -0.214 0.000 1.363 122 A HN 0.079 nan 8.150 nan 0.000 0.517 123 Y N -1.843 118.351 120.300 -0.176 0.000 2.326 123 Y HA 0.429 4.980 4.550 0.001 0.000 0.324 123 Y C 1.673 177.557 175.900 -0.027 0.000 1.291 123 Y CA 0.220 58.283 58.100 -0.061 0.000 1.348 123 Y CB 0.852 39.280 38.460 -0.053 0.000 1.294 123 Y HN 0.647 nan 8.280 nan 0.000 0.525 124 A N 0.542 123.486 122.820 0.207 0.000 2.024 124 A HA -0.248 4.073 4.320 0.001 0.000 0.220 124 A C 1.970 179.606 177.584 0.086 0.000 1.164 124 A CA 1.936 54.045 52.037 0.119 0.000 0.643 124 A CB -0.841 18.225 19.000 0.110 0.000 0.806 124 A HN 0.949 nan 8.150 nan 0.000 0.451 125 E N 0.423 120.685 120.200 0.104 0.000 2.209 125 E HA -0.172 4.178 4.350 0.001 0.000 0.196 125 E C 1.517 178.159 176.600 0.069 0.000 0.993 125 E CA 1.540 57.993 56.400 0.088 0.000 0.819 125 E CB -0.316 29.452 29.700 0.113 0.000 0.745 125 E HN 0.818 nan 8.360 nan 0.000 0.477 126 I N -2.532 118.039 120.570 0.002 0.000 3.941 126 I HA 0.434 4.605 4.170 0.001 0.000 0.335 126 I C 0.431 176.498 176.117 -0.083 0.000 1.402 126 I CA -0.587 60.651 61.300 -0.102 0.000 1.112 126 I CB 0.350 38.098 38.000 -0.421 0.000 1.043 126 I HN -0.037 nan 8.210 nan 0.000 0.395 127 A N 2.340 125.148 122.820 -0.020 0.000 2.440 127 A HA 0.504 4.825 4.320 0.001 0.000 0.251 127 A C 0.170 177.744 177.584 -0.016 0.000 1.089 127 A CA -0.313 51.724 52.037 -0.001 0.000 0.779 127 A CB 0.310 19.337 19.000 0.045 0.000 1.022 127 A HN 0.352 nan 8.150 nan 0.000 0.492 128 R N 2.537 123.012 120.500 -0.041 0.000 2.404 128 R HA 0.335 4.676 4.340 0.001 0.000 0.291 128 R C -2.281 174.025 176.300 0.009 0.000 1.025 128 R CA -2.232 53.839 56.100 -0.048 0.000 0.991 128 R CB 0.316 30.526 30.300 -0.150 0.000 1.053 128 R HN 0.428 nan 8.270 nan 0.000 0.479 129 P HA -0.048 nan 4.420 nan 0.000 0.224 129 P C -0.314 176.992 177.300 0.010 0.000 1.157 129 P CA 1.084 64.190 63.100 0.011 0.000 0.799 129 P CB 0.416 32.131 31.700 0.026 0.000 0.809 130 D N -2.124 118.288 120.400 0.020 0.000 2.759 130 D HA 0.012 4.652 4.640 0.001 0.000 0.321 130 D C -0.525 175.793 176.300 0.029 0.000 1.267 130 D CA -0.417 53.595 54.000 0.020 0.000 0.933 130 D CB 0.257 41.069 40.800 0.019 0.000 1.431 130 D HN -0.162 nan 8.370 nan 0.000 0.504 131 D N -0.664 119.754 120.400 0.030 0.000 2.378 131 D HA -0.124 4.517 4.640 0.001 0.000 0.227 131 D C 1.445 177.769 176.300 0.040 0.000 1.012 131 D CA 0.680 54.703 54.000 0.039 0.000 0.905 131 D CB -0.273 40.550 40.800 0.037 0.000 0.895 131 D HN 0.278 nan 8.370 nan 0.000 0.532 132 S N -0.443 115.278 115.700 0.035 0.000 2.496 132 S HA -0.017 4.454 4.470 0.001 0.000 0.224 132 S C 1.034 175.660 174.600 0.044 0.000 0.996 132 S CA -0.520 57.700 58.200 0.035 0.000 0.927 132 S CB -0.534 62.682 63.200 0.027 0.000 0.774 132 S HN 0.198 nan 8.310 nan 0.000 0.524 133 L N 3.481 124.735 121.223 0.052 0.000 2.536 133 L HA 0.258 4.599 4.340 0.001 0.000 0.282 133 L C 0.390 177.307 176.870 0.079 0.000 1.174 133 L CA 0.072 54.953 54.840 0.068 0.000 0.989 133 L CB -0.528 41.579 42.059 0.080 0.000 1.311 133 L HN 0.295 nan 8.230 nan 0.000 0.455 134 E N 5.953 126.196 120.200 0.071 0.000 2.694 134 E HA -0.020 4.331 4.350 0.001 0.000 0.250 134 E C -2.081 174.578 176.600 0.098 0.000 0.963 134 E CA -1.205 55.237 56.400 0.070 0.000 0.949 134 E CB 0.500 30.226 29.700 0.042 0.000 0.911 134 E HN 0.401 nan 8.360 nan 0.000 0.500 135 P HA -0.040 nan 4.420 nan 0.000 0.272 135 P C 0.054 177.439 177.300 0.142 0.000 1.240 135 P CA -0.221 62.968 63.100 0.148 0.000 0.791 135 P CB 0.390 32.168 31.700 0.129 0.000 0.978 136 F N 1.431 121.402 119.950 0.035 0.000 2.065 136 F HA -0.256 4.271 4.527 0.001 0.000 0.298 136 F C 2.021 177.791 175.800 -0.050 0.000 1.112 136 F CA 1.655 59.620 58.000 -0.059 0.000 1.212 136 F CB -0.803 38.054 39.000 -0.238 0.000 0.975 136 F HN 0.207 nan 8.300 nan 0.000 0.476 137 F N 1.339 121.218 119.950 -0.119 0.000 2.171 137 F HA -0.165 4.362 4.527 0.001 0.000 0.300 137 F C 1.976 177.659 175.800 -0.195 0.000 1.090 137 F CA 2.122 59.996 58.000 -0.209 0.000 1.293 137 F CB -0.679 38.272 39.000 -0.082 0.000 1.013 137 F HN 0.037 nan 8.300 nan 0.000 0.486 138 D N -0.942 119.457 120.400 -0.000 0.000 2.117 138 D HA -0.166 4.475 4.640 0.001 0.000 0.197 138 D C 2.396 178.588 176.300 -0.180 0.000 0.987 138 D CA 1.613 55.590 54.000 -0.038 0.000 0.829 138 D CB -0.325 40.504 40.800 0.049 0.000 0.961 138 D HN 0.145 nan 8.370 nan 0.000 0.460 139 S N 0.287 115.845 115.700 -0.237 0.000 2.359 139 S HA -0.146 4.324 4.470 0.001 0.000 0.224 139 S C 1.804 176.157 174.600 -0.412 0.000 1.035 139 S CA 0.450 58.482 58.200 -0.280 0.000 1.018 139 S CB -0.384 62.662 63.200 -0.257 0.000 0.876 139 S HN 0.176 nan 8.310 nan 0.000 0.448 140 L N 1.917 122.729 121.223 -0.685 0.000 1.990 140 L HA -0.117 4.224 4.340 0.001 0.000 0.213 140 L C 2.228 178.795 176.870 -0.504 0.000 1.072 140 L CA 1.757 56.183 54.840 -0.689 0.000 0.755 140 L CB -0.758 40.722 42.059 -0.964 0.000 0.889 140 L HN 0.154 nan 8.230 nan 0.000 0.432 141 V N -0.625 118.971 119.914 -0.530 0.000 2.427 141 V HA -0.276 3.845 4.120 0.001 0.000 0.248 141 V C 2.611 178.576 176.094 -0.215 0.000 1.051 141 V CA 2.015 64.110 62.300 -0.342 0.000 1.048 141 V CB -0.582 31.085 31.823 -0.259 0.000 0.666 141 V HN 0.496 nan 8.190 nan 0.000 0.456 142 K N -0.314 119.967 120.400 -0.198 0.000 2.097 142 K HA -0.149 4.171 4.320 0.001 0.000 0.205 142 K C 2.083 178.584 176.600 -0.165 0.000 1.050 142 K CA 1.372 57.575 56.287 -0.141 0.000 0.938 142 K CB 0.006 32.441 32.500 -0.108 0.000 0.718 142 K HN 0.517 nan 8.250 nan 0.000 0.442 143 Q N -0.458 119.222 119.800 -0.199 0.000 2.384 143 Q HA 0.041 4.382 4.340 0.001 0.000 0.207 143 Q C 0.208 176.076 176.000 -0.220 0.000 0.904 143 Q CA 0.629 56.321 55.803 -0.184 0.000 0.933 143 Q CB 1.229 29.869 28.738 -0.162 0.000 1.077 143 Q HN 0.336 nan 8.270 nan 0.000 0.522 144 T N -4.068 110.332 114.554 -0.257 0.000 2.716 144 T HA 0.280 4.631 4.350 0.001 0.000 0.286 144 T C -0.169 174.346 174.700 -0.308 0.000 1.052 144 T CA -0.752 61.191 62.100 -0.261 0.000 1.024 144 T CB 1.009 69.776 68.868 -0.169 0.000 1.349 144 T HN 0.066 nan 8.240 nan 0.000 0.525 145 H N -0.844 118.191 119.070 -0.057 0.000 2.517 145 H HA 0.468 5.024 4.556 0.001 0.000 0.282 145 H C 0.239 175.548 175.328 -0.032 0.000 1.023 145 H CA -0.322 55.703 56.048 -0.037 0.000 1.169 145 H CB 0.111 29.862 29.762 -0.019 0.000 1.454 145 H HN 0.256 nan 8.280 nan 0.000 0.556 146 V N 3.353 123.274 119.914 0.012 0.000 2.540 146 V HA -0.003 4.117 4.120 0.001 0.000 0.297 146 V C -1.744 174.368 176.094 0.030 0.000 1.024 146 V CA -1.341 60.962 62.300 0.004 0.000 1.105 146 V CB 0.444 32.213 31.823 -0.090 0.000 0.938 146 V HN 0.229 nan 8.190 nan 0.000 0.482 147 P HA 0.022 nan 4.420 nan 0.000 0.268 147 P C -0.040 177.384 177.300 0.207 0.000 1.208 147 P CA -0.181 62.995 63.100 0.126 0.000 0.777 147 P CB 0.298 32.075 31.700 0.128 0.000 0.875 148 N N 2.559 121.391 118.700 0.220 0.000 3.178 148 N HA 0.203 4.944 4.740 0.001 0.000 0.300 148 N C -0.951 174.782 175.510 0.372 0.000 1.242 148 N CA -0.005 53.270 53.050 0.374 0.000 1.192 148 N CB -1.293 37.352 38.487 0.264 0.000 1.463 148 N HN 0.334 nan 8.380 nan 0.000 0.539 149 L N -0.507 120.972 121.223 0.427 0.000 2.643 149 L HA 0.650 4.990 4.340 0.001 0.000 0.257 149 L C -1.646 175.362 176.870 0.229 0.000 0.922 149 L CA -1.112 53.839 54.840 0.186 0.000 0.909 149 L CB 0.912 43.023 42.059 0.086 0.000 1.424 149 L HN -0.006 nan 8.230 nan 0.000 0.422 150 F N 1.011 120.906 119.950 -0.093 0.000 2.620 150 F HA 0.988 5.516 4.527 0.002 0.000 0.320 150 F C -0.574 175.205 175.800 -0.035 0.000 1.069 150 F CA -0.404 57.554 58.000 -0.070 0.000 0.953 150 F CB 1.684 40.545 39.000 -0.233 0.000 1.322 150 F HN 0.696 nan 8.300 nan 0.000 0.479 151 S N 1.276 117.027 115.700 0.086 0.000 2.569 151 S HA 0.855 5.326 4.470 0.001 0.000 0.280 151 S C -1.570 173.121 174.600 0.152 0.000 1.111 151 S CA -0.851 57.304 58.200 -0.074 0.000 0.887 151 S CB 1.821 64.818 63.200 -0.338 0.000 1.095 151 S HN 0.850 nan 8.310 nan 0.000 0.476 152 L N 1.692 122.972 121.223 0.096 0.000 2.381 152 L HA 0.579 4.920 4.340 0.001 0.000 0.274 152 L C -0.519 176.472 176.870 0.203 0.000 0.988 152 L CA -0.420 54.519 54.840 0.165 0.000 0.824 152 L CB 2.116 44.263 42.059 0.147 0.000 1.263 152 L HN 0.759 nan 8.230 nan 0.000 0.410 153 Q N 4.647 124.568 119.800 0.201 0.000 2.381 153 Q HA 0.498 4.839 4.340 0.001 0.000 0.263 153 Q C -1.648 174.327 176.000 -0.041 0.000 1.030 153 Q CA -0.585 55.305 55.803 0.145 0.000 0.772 153 Q CB 1.466 30.273 28.738 0.116 0.000 1.232 153 Q HN 0.618 nan 8.270 nan 0.000 0.476 154 L N 3.703 124.834 121.223 -0.154 0.000 2.257 154 L HA 0.473 4.814 4.340 0.001 0.000 0.290 154 L C -0.625 176.149 176.870 -0.160 0.000 1.044 154 L CA -0.822 53.745 54.840 -0.454 0.000 0.810 154 L CB 1.112 42.669 42.059 -0.836 0.000 1.193 154 L HN 0.626 nan 8.230 nan 0.000 0.425 155 c N 3.307 121.920 118.600 0.022 0.000 2.239 155 c HA 0.562 5.133 4.570 0.001 0.000 0.325 155 c C 1.265 175.478 174.090 0.204 0.000 1.231 155 c CA -0.818 55.570 56.329 0.099 0.000 1.652 155 c CB 0.174 42.725 42.510 0.069 0.000 2.284 155 c HN 0.957 nan 8.230 nan 0.000 0.499 156 G N 2.214 111.103 108.800 0.147 0.000 2.611 156 G HA2 0.509 4.470 3.960 0.001 0.000 0.273 156 G HA3 0.509 4.470 3.960 0.001 0.000 0.273 156 G C 0.501 175.445 174.900 0.074 0.000 1.305 156 G CA 0.172 45.360 45.100 0.147 0.000 1.010 156 G HN 1.167 nan 8.290 nan 0.000 0.509 170 V N 2.246 122.109 119.914 -0.084 0.000 3.096 170 V HA 1.122 5.243 4.120 0.001 0.000 0.319 170 V C 0.584 176.653 176.094 -0.042 0.000 1.103 170 V CA 0.238 62.498 62.300 -0.067 0.000 1.016 170 V CB 1.226 32.961 31.823 -0.146 0.000 1.090 170 V HN 1.315 nan 8.190 nan 0.000 0.449 171 G N -0.899 107.945 108.800 0.074 0.000 2.921 171 G HA2 0.952 4.913 3.960 0.001 0.000 0.291 171 G HA3 0.952 4.913 3.960 0.001 0.000 0.291 171 G C -0.347 174.649 174.900 0.159 0.000 1.370 171 G CA -0.307 44.837 45.100 0.073 0.000 0.847 171 G HN 1.897 nan 8.290 nan 0.000 0.532 172 G N -1.716 107.126 108.800 0.069 0.000 2.327 172 G HA2 0.540 4.501 3.960 0.001 0.000 0.291 172 G HA3 0.540 4.501 3.960 0.001 0.000 0.291 172 G C -1.371 173.540 174.900 0.018 0.000 1.290 172 G CA 0.127 45.246 45.100 0.032 0.000 0.857 172 G HN 1.260 nan 8.290 nan 0.000 0.520 173 S N -0.227 115.489 115.700 0.026 0.000 2.538 173 S HA 0.667 5.138 4.470 0.001 0.000 0.288 173 S C -0.409 174.247 174.600 0.094 0.000 1.108 173 S CA -0.488 57.746 58.200 0.057 0.000 0.971 173 S CB 1.662 64.898 63.200 0.061 0.000 1.041 173 S HN 0.787 nan 8.310 nan 0.000 0.483 174 M N 4.857 124.514 119.600 0.095 0.000 2.036 174 M HA 0.453 4.933 4.480 0.001 0.000 0.337 174 M C -1.555 174.842 176.300 0.161 0.000 1.012 174 M CA -0.694 54.681 55.300 0.126 0.000 0.962 174 M CB 0.111 32.747 32.600 0.060 0.000 1.423 174 M HN 0.447 nan 8.290 nan 0.000 0.405 175 I N 6.498 127.198 120.570 0.217 0.000 2.322 175 I HA 0.205 4.376 4.170 0.001 0.000 0.292 175 I C -0.167 176.101 176.117 0.252 0.000 1.060 175 I CA -0.238 61.194 61.300 0.219 0.000 1.309 175 I CB -0.003 38.147 38.000 0.250 0.000 1.415 175 I HN 0.704 nan 8.210 nan 0.000 0.492 176 I N 5.403 126.115 120.570 0.237 0.000 2.325 176 I HA 0.389 4.560 4.170 0.001 0.000 0.291 176 I C 1.182 177.470 176.117 0.286 0.000 1.019 176 I CA 0.435 61.922 61.300 0.310 0.000 1.302 176 I CB 1.093 39.254 38.000 0.267 0.000 1.401 176 I HN 0.862 nan 8.210 nan 0.000 0.485 177 G N 3.691 112.708 108.800 0.361 0.000 2.175 177 G HA2 -0.053 3.908 3.960 0.001 0.000 0.244 177 G HA3 -0.053 3.908 3.960 0.001 0.000 0.244 177 G C 0.239 175.263 174.900 0.207 0.000 0.982 177 G CA -0.261 45.002 45.100 0.271 0.000 0.641 177 G HN 1.197 nan 8.290 nan 0.000 0.527 178 G N -1.238 107.684 108.800 0.202 0.000 2.427 178 G HA2 0.606 4.566 3.960 0.001 0.000 0.306 178 G HA3 0.606 4.566 3.960 0.001 0.000 0.306 178 G C -1.558 173.450 174.900 0.180 0.000 1.280 178 G CA -0.381 44.819 45.100 0.168 0.000 0.837 178 G HN 0.774 nan 8.290 nan 0.000 0.482 179 I N 1.009 121.707 120.570 0.213 0.000 2.406 179 I HA 0.330 4.500 4.170 0.001 0.000 0.290 179 I C -1.162 175.192 176.117 0.395 0.000 0.999 179 I CA -0.639 60.847 61.300 0.310 0.000 1.124 179 I CB 2.174 40.332 38.000 0.263 0.000 1.289 179 I HN 0.294 nan 8.210 nan 0.000 0.441 180 D N 5.315 125.967 120.400 0.419 0.000 2.373 180 D HA 0.166 4.806 4.640 0.001 0.000 0.227 180 D C 0.965 177.405 176.300 0.233 0.000 1.091 180 D CA -0.178 53.987 54.000 0.275 0.000 0.840 180 D CB 0.835 41.714 40.800 0.133 0.000 1.060 180 D HN 0.574 nan 8.370 nan 0.000 0.502 181 H N 1.475 120.589 119.070 0.073 0.000 2.518 181 H HA -0.095 4.461 4.556 0.001 0.000 0.289 181 H C 1.760 176.900 175.328 -0.312 0.000 1.051 181 H CA 0.984 56.939 56.048 -0.156 0.000 1.280 181 H CB 0.586 30.272 29.762 -0.127 0.000 1.380 181 H HN 0.357 nan 8.280 nan 0.000 0.566 182 S N 0.429 116.084 115.700 -0.075 0.000 2.561 182 S HA 0.016 4.487 4.470 0.001 0.000 0.225 182 S C 1.816 176.311 174.600 -0.176 0.000 0.977 182 S CA 0.076 58.203 58.200 -0.121 0.000 0.926 182 S CB -0.310 62.855 63.200 -0.060 0.000 0.769 182 S HN 0.306 nan 8.310 nan 0.000 0.533 183 L N 0.214 121.282 121.223 -0.259 0.000 2.558 183 L HA 0.313 4.653 4.340 0.001 0.000 0.225 183 L C 0.493 177.210 176.870 -0.255 0.000 1.128 183 L CA -0.115 54.504 54.840 -0.369 0.000 0.868 183 L CB -0.430 41.169 42.059 -0.767 0.000 1.006 183 L HN 0.572 nan 8.230 nan 0.000 0.454 184 Y N -2.184 117.938 120.300 -0.296 0.000 2.644 184 Y HA 0.691 5.242 4.550 0.001 0.000 0.338 184 Y C -0.345 175.519 175.900 -0.060 0.000 1.119 184 Y CA -1.565 56.457 58.100 -0.129 0.000 1.060 184 Y CB 0.977 39.423 38.460 -0.023 0.000 1.294 184 Y HN -0.106 nan 8.280 nan 0.000 0.472 185 T N -1.063 113.560 114.554 0.115 0.000 2.916 185 T HA 0.796 5.146 4.350 0.001 0.000 0.292 185 T C 0.280 175.090 174.700 0.184 0.000 1.055 185 T CA -0.210 61.909 62.100 0.032 0.000 1.009 185 T CB 1.092 69.977 68.868 0.029 0.000 1.118 185 T HN 2.374 nan 8.240 nan 0.000 0.497 186 G N 1.563 110.434 108.800 0.117 0.000 2.642 186 G HA2 0.001 3.962 3.960 0.001 0.000 0.231 186 G HA3 0.001 3.962 3.960 0.001 0.000 0.231 186 G C -0.258 174.766 174.900 0.208 0.000 1.338 186 G CA -0.312 44.878 45.100 0.150 0.000 0.883 186 G HN 1.336 nan 8.290 nan 0.000 0.570 187 S N -0.719 115.077 115.700 0.159 0.000 2.687 187 S HA 0.711 5.182 4.470 0.001 0.000 0.283 187 S C 0.365 174.916 174.600 -0.082 0.000 1.170 187 S CA -0.621 57.594 58.200 0.024 0.000 1.008 187 S CB 1.563 64.656 63.200 -0.179 0.000 1.026 187 S HN 0.672 nan 8.310 nan 0.000 0.541 188 L N 1.375 122.419 121.223 -0.298 0.000 2.326 188 L HA 0.375 4.716 4.340 0.001 0.000 0.278 188 L C -1.150 175.294 176.870 -0.710 0.000 1.092 188 L CA -0.189 54.340 54.840 -0.517 0.000 0.810 188 L CB 0.539 42.210 42.059 -0.648 0.000 1.153 188 L HN 0.642 nan 8.230 nan 0.000 0.439 189 W N 2.651 123.524 121.300 -0.712 0.000 2.532 189 W HA 0.446 5.106 4.660 0.000 0.000 0.321 189 W C -0.761 175.149 176.519 -1.015 0.000 1.037 189 W CA -0.270 56.512 57.345 -0.939 0.000 1.220 189 W CB 0.985 29.565 29.460 -1.467 0.000 1.361 189 W HN 0.206 nan 8.180 nan 0.000 0.468 190 Y N 1.627 121.758 120.300 -0.280 0.000 2.387 190 Y HA 0.540 5.090 4.550 0.001 0.000 0.336 190 Y C 0.619 176.698 175.900 0.299 0.000 1.067 190 Y CA -0.683 57.403 58.100 -0.023 0.000 1.114 190 Y CB 2.092 40.514 38.460 -0.064 0.000 1.208 190 Y HN 0.137 nan 8.280 nan 0.000 0.458 191 T N 4.836 119.709 114.554 0.532 0.000 2.829 191 T HA 0.486 4.837 4.350 0.001 0.000 0.280 191 T C -2.834 172.044 174.700 0.297 0.000 0.999 191 T CA -2.562 59.814 62.100 0.459 0.000 0.983 191 T CB 0.993 70.111 68.868 0.416 0.000 0.968 191 T HN 0.248 nan 8.240 nan 0.000 0.446 192 P HA 0.261 nan 4.420 nan 0.000 0.269 192 P C -0.510 176.903 177.300 0.187 0.000 1.209 192 P CA -0.205 63.000 63.100 0.175 0.000 0.776 192 P CB 0.301 32.084 31.700 0.137 0.000 0.876 193 I N 3.212 123.897 120.570 0.191 0.000 2.379 193 I HA 0.137 4.308 4.170 0.001 0.000 0.290 193 I C 1.990 178.214 176.117 0.178 0.000 1.063 193 I CA 0.023 61.461 61.300 0.231 0.000 1.351 193 I CB 0.506 38.683 38.000 0.296 0.000 1.410 193 I HN 0.433 nan 8.210 nan 0.000 0.505 194 R N 5.722 126.340 120.500 0.196 0.000 2.092 194 R HA 0.036 4.376 4.340 0.001 0.000 0.231 194 R C 0.746 177.115 176.300 0.114 0.000 1.119 194 R CA 1.175 57.367 56.100 0.154 0.000 0.970 194 R CB 0.304 30.714 30.300 0.183 0.000 0.864 194 R HN 0.623 nan 8.270 nan 0.000 0.440 195 R N 0.050 120.648 120.500 0.164 0.000 2.604 195 R HA 0.102 4.443 4.340 0.001 0.000 0.270 195 R C -1.615 174.773 176.300 0.146 0.000 1.052 195 R CA -0.488 55.654 56.100 0.071 0.000 0.902 195 R CB 1.590 31.863 30.300 -0.044 0.000 1.233 195 R HN 0.039 nan 8.270 nan 0.000 0.455 196 E N 4.823 124.945 120.200 -0.131 0.000 1.802 196 E HA 0.066 4.417 4.350 0.001 0.000 0.265 196 E C -0.197 176.321 176.600 -0.137 0.000 1.168 196 E CA 0.073 56.128 56.400 -0.576 0.000 1.033 196 E CB 0.248 29.271 29.700 -1.129 0.000 1.095 196 E HN 0.487 nan 8.360 nan 0.000 0.436 197 W N 2.087 123.320 121.300 -0.111 0.000 4.757 197 W HA 0.159 4.819 4.660 0.001 0.000 0.172 197 W C -0.418 176.044 176.519 -0.094 0.000 3.206 197 W CA -0.194 57.116 57.345 -0.059 0.000 1.735 197 W CB -0.372 29.054 29.460 -0.057 0.000 1.720 197 W HN 0.062 nan 8.180 nan 0.000 0.705 198 Y N 0.597 120.655 120.300 -0.405 0.000 2.344 198 Y HA 0.345 4.896 4.550 0.001 0.000 0.330 198 Y C -0.174 175.667 175.900 -0.097 0.000 1.330 198 Y CA -0.404 57.489 58.100 -0.345 0.000 1.479 198 Y CB 0.112 38.248 38.460 -0.542 0.000 1.428 198 Y HN -0.179 nan 8.280 nan 0.000 0.544 199 Y N 0.775 121.277 120.300 0.336 0.000 2.714 199 Y HA 0.144 4.694 4.550 0.001 0.000 0.333 199 Y C 0.235 176.296 175.900 0.268 0.000 1.220 199 Y CA -0.430 57.886 58.100 0.359 0.000 1.513 199 Y CB -0.134 38.565 38.460 0.400 0.000 1.435 199 Y HN 0.406 nan 8.280 nan 0.000 0.489 200 E N 2.893 123.310 120.200 0.362 0.000 2.259 200 E HA 0.415 4.766 4.350 0.001 0.000 0.281 200 E C -0.664 176.101 176.600 0.275 0.000 1.037 200 E CA -0.470 56.112 56.400 0.304 0.000 0.854 200 E CB 0.774 30.746 29.700 0.454 0.000 1.051 200 E HN 0.445 nan 8.360 nan 0.000 0.409 201 V N 1.634 121.674 119.914 0.210 0.000 3.156 201 V HA 0.635 4.755 4.120 0.001 0.000 0.311 201 V C -0.502 175.670 176.094 0.130 0.000 1.208 201 V CA -0.999 61.403 62.300 0.171 0.000 1.063 201 V CB 1.686 33.601 31.823 0.154 0.000 1.098 201 V HN 0.594 nan 8.190 nan 0.000 0.452 202 I N 1.701 122.327 120.570 0.094 0.000 2.410 202 I HA 0.470 4.640 4.170 0.001 0.000 0.286 202 I C -0.644 175.483 176.117 0.017 0.000 1.009 202 I CA -0.379 60.968 61.300 0.079 0.000 1.111 202 I CB 1.697 39.751 38.000 0.090 0.000 1.262 202 I HN 0.497 nan 8.210 nan 0.000 0.443 203 I N 6.755 127.337 120.570 0.020 0.000 2.371 203 I HA 0.095 4.265 4.170 0.001 0.000 0.290 203 I C 1.189 177.328 176.117 0.036 0.000 1.028 203 I CA -0.166 61.108 61.300 -0.045 0.000 1.345 203 I CB 1.456 39.415 38.000 -0.069 0.000 1.407 203 I HN 0.502 nan 8.210 nan 0.000 0.501 204 V N 2.889 122.792 119.914 -0.018 0.000 3.635 204 V HA 0.434 4.555 4.120 0.001 0.000 0.266 204 V C 0.570 176.675 176.094 0.018 0.000 1.316 204 V CA 0.233 62.557 62.300 0.040 0.000 1.060 204 V CB -0.102 31.722 31.823 0.001 0.000 0.820 204 V HN 0.718 nan 8.190 nan 0.000 0.447 205 R N -0.230 120.192 120.500 -0.130 0.000 2.663 205 R HA 0.712 5.053 4.340 0.001 0.000 0.267 205 R C -1.866 174.193 176.300 -0.402 0.000 1.038 205 R CA -0.374 55.571 56.100 -0.258 0.000 0.886 205 R CB 2.389 32.365 30.300 -0.539 0.000 1.249 205 R HN 0.083 nan 8.270 nan 0.000 0.463 206 V N 1.643 121.234 119.914 -0.538 0.000 2.487 206 V HA 0.430 4.550 4.120 0.001 0.000 0.298 206 V C -0.247 175.752 176.094 -0.158 0.000 1.028 206 V CA -0.764 61.295 62.300 -0.402 0.000 0.860 206 V CB 2.149 33.592 31.823 -0.633 0.000 0.991 206 V HN 0.606 nan 8.190 nan 0.000 0.427 207 E N 3.995 124.161 120.200 -0.056 0.000 2.199 207 E HA 0.655 5.005 4.350 0.001 0.000 0.269 207 E C -1.315 175.275 176.600 -0.018 0.000 0.899 207 E CA -0.649 55.740 56.400 -0.018 0.000 0.772 207 E CB 2.778 32.506 29.700 0.047 0.000 1.155 207 E HN 0.545 nan 8.360 nan 0.000 0.408 208 I N 3.054 123.619 120.570 -0.008 0.000 2.389 208 I HA 0.173 4.343 4.170 0.001 0.000 0.288 208 I C -0.249 175.886 176.117 0.029 0.000 0.999 208 I CA -0.607 60.699 61.300 0.011 0.000 1.129 208 I CB 1.290 39.290 38.000 -0.000 0.000 1.288 208 I HN 0.516 nan 8.210 nan 0.000 0.444 209 N N 5.173 123.906 118.700 0.054 0.000 2.699 209 N HA -0.212 4.528 4.740 0.001 0.000 0.256 209 N C 0.906 176.437 175.510 0.034 0.000 0.993 209 N CA 1.390 54.473 53.050 0.055 0.000 0.759 209 N CB -0.620 37.904 38.487 0.062 0.000 0.906 209 N HN 1.107 nan 8.380 nan 0.000 0.541 210 G N -1.495 107.323 108.800 0.030 0.000 2.184 210 G HA2 -0.322 3.639 3.960 0.001 0.000 0.264 210 G HA3 -0.322 3.639 3.960 0.001 0.000 0.264 210 G C -0.332 174.573 174.900 0.008 0.000 0.975 210 G CA 0.662 45.776 45.100 0.024 0.000 0.642 210 G HN 0.573 nan 8.290 nan 0.000 0.536 211 Q N 0.960 120.762 119.800 0.003 0.000 2.307 211 Q HA 0.376 4.716 4.340 0.001 0.000 0.262 211 Q C -0.786 175.202 176.000 -0.021 0.000 0.961 211 Q CA -0.749 55.048 55.803 -0.010 0.000 0.882 211 Q CB 2.035 30.768 28.738 -0.007 0.000 1.264 211 Q HN 0.423 nan 8.270 nan 0.000 0.446 212 D N 2.340 122.717 120.400 -0.039 0.000 2.455 212 D HA -0.036 4.604 4.640 0.001 0.000 0.241 212 D C 0.664 176.957 176.300 -0.013 0.000 1.138 212 D CA -0.159 53.811 54.000 -0.050 0.000 0.877 212 D CB 1.111 41.866 40.800 -0.075 0.000 1.187 212 D HN 0.351 nan 8.370 nan 0.000 0.451 213 L N 3.779 125.013 121.223 0.019 0.000 2.362 213 L HA -0.085 4.256 4.340 0.001 0.000 0.219 213 L C 1.281 178.186 176.870 0.058 0.000 1.134 213 L CA 1.163 56.036 54.840 0.056 0.000 0.807 213 L CB -0.516 41.616 42.059 0.122 0.000 0.927 213 L HN 0.619 nan 8.230 nan 0.000 0.447 214 K N -1.285 119.148 120.400 0.054 0.000 3.160 214 K HA -0.226 4.095 4.320 0.001 0.000 0.280 214 K C -0.018 176.571 176.600 -0.018 0.000 1.154 214 K CA 0.698 56.992 56.287 0.011 0.000 0.822 214 K CB -1.821 30.672 32.500 -0.012 0.000 1.239 214 K HN 0.345 nan 8.250 nan 0.000 0.489 215 M N 0.596 120.178 119.600 -0.030 0.000 2.291 215 M HA 0.146 4.626 4.480 0.001 0.000 0.324 215 M C 0.500 176.647 176.300 -0.255 0.000 1.148 215 M CA -0.701 54.491 55.300 -0.180 0.000 1.104 215 M CB 0.456 32.869 32.600 -0.311 0.000 1.483 215 M HN -0.042 nan 8.290 nan 0.000 0.467 216 D N 1.467 121.728 120.400 -0.231 0.000 2.581 216 D HA -0.045 4.596 4.640 0.001 0.000 0.238 216 D C 1.134 177.214 176.300 -0.368 0.000 1.145 216 D CA -0.154 53.719 54.000 -0.212 0.000 0.866 216 D CB 0.815 41.523 40.800 -0.152 0.000 1.151 216 D HN 0.796 nan 8.370 nan 0.000 0.500 217 c N 3.821 122.274 118.600 -0.245 0.000 2.419 217 c HA -0.026 4.545 4.570 0.001 0.000 0.283 217 c C 2.153 176.161 174.090 -0.137 0.000 1.373 217 c CA 0.010 56.212 56.329 -0.211 0.000 1.781 217 c CB -0.684 41.885 42.510 0.099 0.000 1.886 217 c HN 0.641 nan 8.230 nan 0.000 0.520 218 K N 0.785 121.134 120.400 -0.086 0.000 2.152 218 K HA -0.138 4.183 4.320 0.001 0.000 0.206 218 K C 2.160 178.763 176.600 0.006 0.000 1.048 218 K CA 1.691 57.992 56.287 0.024 0.000 0.933 218 K CB -0.123 32.412 32.500 0.058 0.000 0.721 218 K HN 0.549 nan 8.250 nan 0.000 0.447 219 E N -0.027 120.061 120.200 -0.186 0.000 2.110 219 E HA -0.176 4.175 4.350 0.001 0.000 0.193 219 E C 1.802 178.389 176.600 -0.022 0.000 0.988 219 E CA 1.331 57.626 56.400 -0.176 0.000 0.804 219 E CB -0.281 29.222 29.700 -0.328 0.000 0.745 219 E HN 0.545 nan 8.360 nan 0.000 0.458 220 Y N 0.626 120.957 120.300 0.052 0.000 2.421 220 Y HA -0.037 4.513 4.550 0.001 0.000 0.292 220 Y C 1.395 177.326 175.900 0.052 0.000 1.136 220 Y CA 0.367 58.490 58.100 0.039 0.000 1.255 220 Y CB 0.187 38.654 38.460 0.011 0.000 0.991 220 Y HN 0.000 nan 8.280 nan 0.000 0.552 221 N N -0.898 117.932 118.700 0.216 0.000 2.338 221 N HA -0.005 4.736 4.740 0.001 0.000 0.251 221 N C -1.199 174.397 175.510 0.145 0.000 1.199 221 N CA -0.060 53.094 53.050 0.173 0.000 0.879 221 N CB 0.207 38.810 38.487 0.194 0.000 1.159 221 N HN 0.221 nan 8.380 nan 0.000 0.514 222 Y N 2.645 122.907 120.300 -0.064 0.000 2.404 222 Y HA 0.181 4.731 4.550 0.001 0.000 0.344 222 Y C 0.421 176.167 175.900 -0.257 0.000 0.970 222 Y CA -1.068 56.861 58.100 -0.284 0.000 1.180 222 Y CB 0.560 38.857 38.460 -0.271 0.000 1.138 222 Y HN -0.011 nan 8.280 nan 0.000 0.510 223 D N 3.936 123.867 120.400 -0.781 0.000 2.363 223 D HA 0.111 4.751 4.640 0.001 0.000 0.214 223 D C -0.595 175.666 176.300 -0.064 0.000 1.093 223 D CA -0.019 53.579 54.000 -0.670 0.000 0.837 223 D CB 0.012 40.409 40.800 -0.673 0.000 0.948 223 D HN 0.609 nan 8.370 nan 0.000 0.507 224 K N -1.997 118.371 120.400 -0.054 0.000 2.625 224 K HA 0.553 4.873 4.320 0.001 0.000 0.284 224 K C -1.634 174.966 176.600 0.000 0.000 0.984 224 K CA -0.795 55.530 56.287 0.063 0.000 0.865 224 K CB 1.087 33.629 32.500 0.070 0.000 1.468 224 K HN -0.167 nan 8.250 nan 0.000 0.407 225 S N 1.260 116.988 115.700 0.047 0.000 2.500 225 S HA 0.702 5.173 4.470 0.001 0.000 0.301 225 S C -0.419 174.197 174.600 0.026 0.000 1.092 225 S CA -0.843 57.368 58.200 0.020 0.000 1.030 225 S CB 0.663 63.895 63.200 0.053 0.000 1.031 225 S HN 0.611 nan 8.310 nan 0.000 0.483 226 I N -1.052 119.515 120.570 -0.006 0.000 3.042 226 I HA 0.825 4.996 4.170 0.001 0.000 0.310 226 I C -1.375 174.815 176.117 0.122 0.000 1.117 226 I CA -1.301 60.030 61.300 0.051 0.000 1.003 226 I CB 1.850 39.798 38.000 -0.087 0.000 1.228 226 I HN 0.291 nan 8.210 nan 0.000 0.443 227 V N 2.416 122.472 119.914 0.236 0.000 2.347 227 V HA 0.453 4.573 4.120 0.001 0.000 0.280 227 V C -1.057 175.211 176.094 0.290 0.000 1.021 227 V CA 0.001 62.459 62.300 0.264 0.000 0.847 227 V CB 0.963 32.952 31.823 0.276 0.000 0.990 227 V HN 0.740 nan 8.190 nan 0.000 0.444 228 D N 2.782 123.303 120.400 0.201 0.000 2.402 228 D HA 0.227 4.868 4.640 0.001 0.000 0.252 228 D C 1.052 177.418 176.300 0.110 0.000 1.294 228 D CA -0.117 53.976 54.000 0.155 0.000 0.948 228 D CB 1.958 42.823 40.800 0.109 0.000 1.202 228 D HN 0.489 nan 8.370 nan 0.000 0.561 229 S N 1.210 116.960 115.700 0.083 0.000 2.507 229 S HA 0.002 4.472 4.470 0.001 0.000 0.235 229 S C 1.760 176.378 174.600 0.030 0.000 0.988 229 S CA 0.623 58.848 58.200 0.041 0.000 0.944 229 S CB 0.133 63.322 63.200 -0.018 0.000 0.762 229 S HN 0.395 nan 8.310 nan 0.000 0.526 230 G N 0.226 109.033 108.800 0.011 0.000 3.042 230 G HA2 0.287 4.248 3.960 0.001 0.000 0.212 230 G HA3 0.287 4.248 3.960 0.001 0.000 0.212 230 G C 0.142 175.033 174.900 -0.015 0.000 1.166 230 G CA 0.005 45.081 45.100 -0.039 0.000 0.767 230 G HN 0.472 nan 8.290 nan 0.000 0.546 231 T N -0.033 114.538 114.554 0.028 0.000 2.829 231 T HA 0.387 4.737 4.350 0.001 0.000 0.280 231 T C 1.274 176.005 174.700 0.052 0.000 0.999 231 T CA -0.380 61.739 62.100 0.031 0.000 0.983 231 T CB 1.978 70.863 68.868 0.029 0.000 0.968 231 T HN -0.024 nan 8.240 nan 0.000 0.446 232 T N 2.514 117.097 114.554 0.048 0.000 2.851 232 T HA 0.021 4.372 4.350 0.001 0.000 0.262 232 T C 0.973 175.703 174.700 0.050 0.000 1.043 232 T CA 0.720 62.858 62.100 0.063 0.000 1.140 232 T CB -0.041 68.858 68.868 0.051 0.000 0.872 232 T HN 0.355 nan 8.240 nan 0.000 0.446 233 N N 1.104 119.816 118.700 0.019 0.000 2.476 233 N HA 0.415 5.155 4.740 0.001 0.000 0.275 233 N C -0.865 174.644 175.510 -0.002 0.000 1.190 233 N CA -0.854 52.191 53.050 -0.008 0.000 0.977 233 N CB 0.617 39.075 38.487 -0.048 0.000 1.200 233 N HN 0.083 nan 8.380 nan 0.000 0.515 234 L N 1.604 122.818 121.223 -0.016 0.000 2.385 234 L HA 0.249 4.590 4.340 0.001 0.000 0.281 234 L C -0.250 176.597 176.870 -0.038 0.000 1.106 234 L CA 0.197 55.028 54.840 -0.015 0.000 0.856 234 L CB -0.304 41.747 42.059 -0.014 0.000 1.186 234 L HN 0.352 nan 8.230 nan 0.000 0.453 235 R N 6.092 126.574 120.500 -0.031 0.000 2.393 235 R HA 0.709 5.049 4.340 0.001 0.000 0.310 235 R C -1.232 175.056 176.300 -0.020 0.000 0.968 235 R CA -0.762 55.307 56.100 -0.051 0.000 0.867 235 R CB 1.438 31.698 30.300 -0.066 0.000 1.124 235 R HN 0.603 nan 8.270 nan 0.000 0.450 236 L N 3.575 124.797 121.223 -0.001 0.000 2.381 236 L HA 0.491 4.832 4.340 0.001 0.000 0.268 236 L C -2.372 174.540 176.870 0.070 0.000 0.997 236 L CA -2.777 52.108 54.840 0.074 0.000 0.818 236 L CB 2.443 44.612 42.059 0.183 0.000 1.310 236 L HN 0.281 nan 8.230 nan 0.000 0.416 237 P HA -0.043 nan 4.420 nan 0.000 0.265 237 P C 0.401 177.789 177.300 0.146 0.000 1.187 237 P CA -0.006 63.157 63.100 0.105 0.000 0.766 237 P CB 0.650 32.446 31.700 0.161 0.000 0.820 238 K N 3.895 124.369 120.400 0.123 0.000 2.031 238 K HA -0.338 3.982 4.320 0.001 0.000 0.228 238 K C 1.768 178.482 176.600 0.190 0.000 1.050 238 K CA 2.668 59.045 56.287 0.150 0.000 0.980 238 K CB -0.381 32.185 32.500 0.110 0.000 0.738 238 K HN 0.259 nan 8.250 nan 0.000 0.451 239 K N -0.006 120.467 120.400 0.121 0.000 2.063 239 K HA -0.133 4.188 4.320 0.001 0.000 0.208 239 K C 1.975 178.632 176.600 0.095 0.000 1.048 239 K CA 1.683 58.015 56.287 0.076 0.000 0.928 239 K CB 0.022 32.527 32.500 0.008 0.000 0.713 239 K HN 0.132 nan 8.250 nan 0.000 0.442 240 V N 0.723 120.719 119.914 0.136 0.000 2.379 240 V HA -0.193 3.928 4.120 0.001 0.000 0.245 240 V C 1.979 178.177 176.094 0.174 0.000 1.044 240 V CA 1.716 64.116 62.300 0.167 0.000 1.036 240 V CB -0.649 31.315 31.823 0.235 0.000 0.664 240 V HN 0.334 nan 8.190 nan 0.000 0.453 241 F N 1.562 121.548 119.950 0.060 0.000 2.091 241 F HA -0.228 4.300 4.527 0.001 0.000 0.299 241 F C 2.322 178.159 175.800 0.061 0.000 1.103 241 F CA 2.273 60.309 58.000 0.059 0.000 1.228 241 F CB -0.280 38.755 39.000 0.059 0.000 0.984 241 F HN 0.214 nan 8.300 nan 0.000 0.477 242 E N 0.080 120.268 120.200 -0.020 0.000 2.072 242 E HA -0.151 4.199 4.350 0.001 0.000 0.191 242 E C 2.391 178.901 176.600 -0.150 0.000 0.985 242 E CA 1.033 57.349 56.400 -0.139 0.000 0.801 242 E CB -0.456 29.253 29.700 0.014 0.000 0.750 242 E HN 0.493 nan 8.360 nan 0.000 0.452 243 A N 1.361 124.142 122.820 -0.064 0.000 1.902 243 A HA -0.158 4.163 4.320 0.001 0.000 0.217 243 A C 2.364 179.896 177.584 -0.087 0.000 1.181 243 A CA 1.775 53.779 52.037 -0.054 0.000 0.623 243 A CB -0.686 18.315 19.000 0.002 0.000 0.818 243 A HN 0.305 nan 8.150 nan 0.000 0.443 244 A N -0.621 122.143 122.820 -0.094 0.000 1.898 244 A HA 0.021 4.342 4.320 0.001 0.000 0.216 244 A C 2.219 179.700 177.584 -0.171 0.000 1.181 244 A CA 1.766 53.743 52.037 -0.101 0.000 0.620 244 A CB -0.901 18.066 19.000 -0.055 0.000 0.819 244 A HN 0.408 nan 8.150 nan 0.000 0.442 245 V N 0.284 120.006 119.914 -0.320 0.000 2.358 245 V HA -0.257 3.864 4.120 0.001 0.000 0.246 245 V C 2.491 178.326 176.094 -0.431 0.000 1.047 245 V CA 2.319 64.375 62.300 -0.408 0.000 1.035 245 V CB -0.723 30.760 31.823 -0.567 0.000 0.658 245 V HN 0.693 nan 8.190 nan 0.000 0.452 246 K N 0.325 120.539 120.400 -0.310 0.000 2.020 246 K HA -0.249 4.072 4.320 0.001 0.000 0.212 246 K C 2.475 178.957 176.600 -0.196 0.000 1.050 246 K CA 2.047 58.190 56.287 -0.239 0.000 0.929 246 K CB -0.427 31.980 32.500 -0.155 0.000 0.714 246 K HN 0.391 nan 8.250 nan 0.000 0.443 247 S N -0.047 115.568 115.700 -0.143 0.000 2.423 247 S HA -0.047 4.423 4.470 0.001 0.000 0.231 247 S C 1.829 176.386 174.600 -0.072 0.000 1.014 247 S CA 0.961 59.108 58.200 -0.088 0.000 0.965 247 S CB -0.219 62.948 63.200 -0.054 0.000 0.785 247 S HN 0.363 nan 8.310 nan 0.000 0.495 248 I N 0.374 120.881 120.570 -0.105 0.000 2.480 248 I HA -0.041 4.130 4.170 0.001 0.000 0.251 248 I C 2.533 178.608 176.117 -0.069 0.000 1.124 248 I CA 0.758 62.053 61.300 -0.008 0.000 1.444 248 I CB -0.185 37.861 38.000 0.077 0.000 1.098 248 I HN 0.195 nan 8.210 nan 0.000 0.428 249 K N 1.246 121.426 120.400 -0.368 0.000 1.991 249 K HA -0.157 4.164 4.320 0.001 0.000 0.212 249 K C 2.251 178.779 176.600 -0.120 0.000 1.049 249 K CA 1.797 57.871 56.287 -0.353 0.000 0.932 249 K CB -0.388 31.767 32.500 -0.575 0.000 0.717 249 K HN 0.266 nan 8.250 nan 0.000 0.441 250 A N 0.847 123.593 122.820 -0.122 0.000 1.997 250 A HA -0.211 4.110 4.320 0.001 0.000 0.221 250 A C 2.195 179.761 177.584 -0.029 0.000 1.172 250 A CA 2.190 54.188 52.037 -0.065 0.000 0.645 250 A CB -0.773 18.188 19.000 -0.065 0.000 0.813 250 A HN 0.411 nan 8.150 nan 0.000 0.454 251 A N -0.511 122.303 122.820 -0.011 0.000 2.178 251 A HA 0.221 4.542 4.320 0.001 0.000 0.211 251 A C 1.817 179.408 177.584 0.012 0.000 1.157 251 A CA 1.333 53.379 52.037 0.015 0.000 0.780 251 A CB -0.353 18.676 19.000 0.048 0.000 0.828 251 A HN 1.004 nan 8.150 nan 0.000 0.476 252 S N -1.353 114.358 115.700 0.017 0.000 2.588 252 S HA 0.204 4.675 4.470 0.001 0.000 0.245 252 S C 0.964 175.590 174.600 0.044 0.000 1.021 252 S CA 0.419 58.608 58.200 -0.018 0.000 1.006 252 S CB 0.035 63.195 63.200 -0.067 0.000 0.830 252 S HN 0.205 nan 8.310 nan 0.000 0.468 253 S N 2.678 118.387 115.700 0.014 0.000 2.402 253 S HA -0.170 4.301 4.470 0.001 0.000 0.233 253 S C 2.348 176.941 174.600 -0.013 0.000 1.030 253 S CA 2.037 60.240 58.200 0.006 0.000 1.003 253 S CB -0.841 62.352 63.200 -0.013 0.000 0.813 253 S HN 0.962 nan 8.310 nan 0.000 0.477 254 T N 0.327 114.863 114.554 -0.030 0.000 2.803 254 T HA -0.105 4.246 4.350 0.001 0.000 0.269 254 T C 0.401 175.057 174.700 -0.073 0.000 1.052 254 T CA 0.908 62.980 62.100 -0.048 0.000 1.136 254 T CB -0.270 68.565 68.868 -0.055 0.000 0.864 254 T HN 0.452 nan 8.240 nan 0.000 0.467 255 E N 0.793 120.937 120.200 -0.093 0.000 2.210 255 E HA 0.429 4.780 4.350 0.001 0.000 0.266 255 E C -0.895 175.511 176.600 -0.323 0.000 0.883 255 E CA -1.043 55.201 56.400 -0.261 0.000 0.761 255 E CB 1.783 31.248 29.700 -0.392 0.000 1.156 255 E HN 0.054 nan 8.360 nan 0.000 0.412 256 K N 2.713 122.912 120.400 -0.335 0.000 2.144 256 K HA 0.399 4.720 4.320 0.001 0.000 0.270 256 K C -1.260 175.061 176.600 -0.464 0.000 1.005 256 K CA -0.189 55.984 56.287 -0.189 0.000 0.932 256 K CB 0.488 32.946 32.500 -0.071 0.000 1.021 256 K HN 0.377 nan 8.250 nan 0.000 0.462 257 F N 3.184 123.243 119.950 0.182 0.000 2.565 257 F HA 0.354 4.882 4.527 0.001 0.000 0.313 257 F C -1.707 174.189 175.800 0.161 0.000 1.091 257 F CA -2.164 55.864 58.000 0.047 0.000 0.915 257 F CB 1.560 40.466 39.000 -0.155 0.000 1.208 257 F HN 0.413 nan 8.300 nan 0.000 0.453 258 P HA 0.013 nan 4.420 nan 0.000 0.266 258 P C -0.059 177.442 177.300 0.335 0.000 1.195 258 P CA 0.016 63.243 63.100 0.213 0.000 0.768 258 P CB 0.712 32.488 31.700 0.127 0.000 0.838 259 D N 0.946 121.549 120.400 0.337 0.000 2.352 259 D HA -0.010 4.631 4.640 0.001 0.000 0.232 259 D C 1.640 178.140 176.300 0.334 0.000 1.055 259 D CA 0.364 54.630 54.000 0.444 0.000 0.891 259 D CB -0.912 40.086 40.800 0.330 0.000 0.897 259 D HN 0.474 nan 8.370 nan 0.000 0.529 260 G N -0.740 108.207 108.800 0.246 0.000 2.777 260 G HA2 -0.081 3.880 3.960 0.001 0.000 0.211 260 G HA3 -0.081 3.880 3.960 0.001 0.000 0.211 260 G C 0.964 175.971 174.900 0.178 0.000 1.149 260 G CA -0.187 45.027 45.100 0.190 0.000 0.785 260 G HN 0.280 nan 8.290 nan 0.000 0.536 261 F N 0.631 120.559 119.950 -0.036 0.000 2.128 261 F HA 0.064 4.591 4.527 0.001 0.000 0.295 261 F C 2.005 177.654 175.800 -0.251 0.000 1.100 261 F CA 0.901 58.760 58.000 -0.235 0.000 1.260 261 F CB -0.197 38.512 39.000 -0.485 0.000 1.009 261 F HN 0.211 nan 8.300 nan 0.000 0.476 262 W N 0.556 121.859 121.300 0.004 0.000 2.611 262 W HA 0.009 4.670 4.660 0.001 0.000 0.251 262 W C 1.591 178.274 176.519 0.273 0.000 1.265 262 W CA 0.363 57.653 57.345 -0.092 0.000 1.295 262 W CB -0.491 28.926 29.460 -0.072 0.000 1.129 262 W HN 0.010 nan 8.180 nan 0.000 0.630 263 L N 0.206 121.640 121.223 0.351 0.000 2.607 263 L HA 0.323 4.664 4.340 0.001 0.000 0.228 263 L C 1.855 178.836 176.870 0.185 0.000 1.123 263 L CA 0.571 55.592 54.840 0.302 0.000 0.890 263 L CB -0.715 41.482 42.059 0.230 0.000 1.103 263 L HN 0.217 nan 8.230 nan 0.000 0.468 264 G N 0.672 109.549 108.800 0.129 0.000 2.153 264 G HA2 -0.312 3.648 3.960 0.001 0.000 0.252 264 G HA3 -0.312 3.648 3.960 0.001 0.000 0.252 264 G C 0.697 175.630 174.900 0.056 0.000 0.994 264 G CA 0.678 45.812 45.100 0.056 0.000 0.698 264 G HN 0.476 nan 8.290 nan 0.000 0.521 265 E N -0.841 119.405 120.200 0.078 0.000 2.318 265 E HA 0.137 4.488 4.350 0.001 0.000 0.193 265 E C 1.159 177.805 176.600 0.077 0.000 0.998 265 E CA 0.463 56.909 56.400 0.076 0.000 0.859 265 E CB 0.268 30.019 29.700 0.086 0.000 0.812 265 E HN 0.594 nan 8.360 nan 0.000 0.492 266 Q N 0.557 120.418 119.800 0.101 0.000 2.372 266 Q HA 0.359 4.700 4.340 0.001 0.000 0.273 266 Q C -1.020 175.081 176.000 0.167 0.000 1.078 266 Q CA -0.545 55.324 55.803 0.111 0.000 0.806 266 Q CB 1.591 30.400 28.738 0.118 0.000 1.332 266 Q HN 0.058 nan 8.270 nan 0.000 0.435 267 L N 1.387 122.674 121.223 0.107 0.000 2.468 267 L HA 0.548 4.888 4.340 0.001 0.000 0.254 267 L C -0.364 176.523 176.870 0.028 0.000 1.171 267 L CA -0.723 54.182 54.840 0.108 0.000 0.809 267 L CB 1.084 43.153 42.059 0.017 0.000 1.155 267 L HN 0.351 nan 8.230 nan 0.000 0.473 268 V N -0.074 119.796 119.914 -0.073 0.000 2.686 268 V HA 0.333 4.454 4.120 0.001 0.000 0.306 268 V C -0.741 175.050 176.094 -0.506 0.000 1.065 268 V CA -0.558 61.487 62.300 -0.424 0.000 0.894 268 V CB 1.928 33.250 31.823 -0.834 0.000 1.004 268 V HN 0.839 nan 8.190 nan 0.000 0.424 269 c N 4.562 122.804 118.600 -0.597 0.000 2.456 269 c HA 0.759 5.329 4.570 0.001 0.000 0.325 269 c C -0.492 173.256 174.090 -0.570 0.000 1.217 269 c CA -0.853 55.219 56.329 -0.427 0.000 1.687 269 c CB 1.251 43.625 42.510 -0.227 0.000 2.270 269 c HN 0.873 nan 8.230 nan 0.000 0.499 270 W N 0.600 121.915 121.300 0.025 0.000 3.055 270 W HA 0.446 5.107 4.660 0.001 0.000 0.340 270 W C -0.886 175.631 176.519 -0.003 0.000 1.180 270 W CA -0.482 56.868 57.345 0.008 0.000 1.077 270 W CB 1.082 30.545 29.460 0.004 0.000 1.479 270 W HN 0.504 nan 8.180 nan 0.000 0.593 271 Q N 0.428 120.370 119.800 0.236 0.000 2.241 271 Q HA 0.459 4.799 4.340 0.001 0.000 0.254 271 Q C 0.863 176.926 176.000 0.105 0.000 0.917 271 Q CA 0.048 55.923 55.803 0.120 0.000 0.919 271 Q CB 1.036 29.823 28.738 0.081 0.000 1.237 271 Q HN 0.610 nan 8.270 nan 0.000 0.434 272 A N 2.738 125.602 122.820 0.074 0.000 3.303 272 A HA -0.296 4.024 4.320 0.001 0.000 0.261 272 A C 1.140 178.770 177.584 0.076 0.000 2.466 272 A CA 2.621 54.696 52.037 0.063 0.000 1.082 272 A CB -1.497 17.529 19.000 0.043 0.000 1.289 272 A HN 1.381 nan 8.150 nan 0.000 0.631 273 G N -3.604 105.241 108.800 0.075 0.000 5.609 273 G HA2 0.443 4.404 3.960 0.001 0.000 0.195 273 G HA3 0.443 4.404 3.960 0.001 0.000 0.195 273 G C 0.253 175.171 174.900 0.031 0.000 0.749 273 G CA 1.159 46.300 45.100 0.069 0.000 0.662 273 G HN 1.473 nan 8.290 nan 0.000 0.288 274 T N -2.530 112.030 114.554 0.010 0.000 3.200 274 T HA 0.247 4.598 4.350 0.001 0.000 0.284 274 T C 0.661 175.219 174.700 -0.237 0.000 1.009 274 T CA 0.059 62.129 62.100 -0.049 0.000 0.907 274 T CB 0.337 69.217 68.868 0.020 0.000 1.120 274 T HN 0.006 nan 8.240 nan 0.000 0.534 275 T N 5.997 120.321 114.554 -0.382 0.000 2.831 275 T HA 0.194 4.544 4.350 0.001 0.000 0.291 275 T C -2.078 172.022 174.700 -1.000 0.000 0.981 275 T CA -0.554 60.968 62.100 -0.963 0.000 1.174 275 T CB 0.809 68.907 68.868 -1.284 0.000 0.929 275 T HN 0.247 nan 8.240 nan 0.000 0.532 276 P HA 0.096 nan 4.420 nan 0.000 0.225 276 P C 0.418 177.573 177.300 -0.242 0.000 1.768 276 P CA -0.280 62.499 63.100 -0.536 0.000 0.943 276 P CB -0.344 31.055 31.700 -0.501 0.000 1.936 277 W N 2.046 123.262 121.300 -0.141 0.000 2.304 277 W HA -0.300 4.360 4.660 0.001 0.000 0.315 277 W C 2.250 178.801 176.519 0.052 0.000 1.233 277 W CA 1.110 58.444 57.345 -0.019 0.000 1.261 277 W CB -1.049 28.389 29.460 -0.038 0.000 1.150 277 W HN 0.242 nan 8.180 nan 0.000 0.494 278 N N 2.047 120.881 118.700 0.223 0.000 2.348 278 N HA -0.211 4.529 4.740 0.001 0.000 0.185 278 N C 1.201 176.740 175.510 0.049 0.000 1.019 278 N CA 2.113 55.218 53.050 0.091 0.000 0.880 278 N CB -1.514 36.948 38.487 -0.042 0.000 0.965 278 N HN 0.499 nan 8.380 nan 0.000 0.437 279 I N -4.812 115.755 120.570 -0.004 0.000 3.684 279 I HA 0.298 4.468 4.170 0.001 0.000 0.304 279 I C -0.295 175.740 176.117 -0.137 0.000 1.278 279 I CA -0.250 60.983 61.300 -0.111 0.000 1.272 279 I CB -0.366 37.506 38.000 -0.212 0.000 1.029 279 I HN -0.237 nan 8.210 nan 0.000 0.458 280 F N 3.712 123.767 119.950 0.175 0.000 2.420 280 F HA 0.559 5.086 4.527 0.001 0.000 0.342 280 F C -2.014 173.947 175.800 0.267 0.000 1.113 280 F CA -2.541 55.624 58.000 0.275 0.000 1.059 280 F CB 1.013 40.198 39.000 0.309 0.000 1.128 280 F HN -0.131 nan 8.300 nan 0.000 0.475 281 P HA 0.156 nan 4.420 nan 0.000 0.274 281 P C -0.670 176.855 177.300 0.376 0.000 1.246 281 P CA -0.315 62.978 63.100 0.322 0.000 0.795 281 P CB 1.108 32.943 31.700 0.224 0.000 1.006 282 V N -0.928 119.130 119.914 0.241 0.000 2.953 282 V HA 0.453 4.573 4.120 0.001 0.000 0.304 282 V C 0.142 176.342 176.094 0.177 0.000 1.073 282 V CA -0.412 62.020 62.300 0.221 0.000 1.064 282 V CB 0.069 31.969 31.823 0.128 0.000 1.047 282 V HN 0.288 nan 8.190 nan 0.000 0.478 283 I N 2.182 122.846 120.570 0.157 0.000 2.509 283 I HA 0.506 4.677 4.170 0.001 0.000 0.293 283 I C -0.047 176.068 176.117 -0.003 0.000 1.020 283 I CA -0.104 61.228 61.300 0.053 0.000 1.088 283 I CB 2.162 40.170 38.000 0.013 0.000 1.267 283 I HN 0.707 nan 8.210 nan 0.000 0.430 284 S N 6.452 122.115 115.700 -0.062 0.000 2.519 284 S HA 0.653 5.124 4.470 0.001 0.000 0.309 284 S C -0.594 173.885 174.600 -0.203 0.000 1.100 284 S CA -0.584 57.517 58.200 -0.166 0.000 1.059 284 S CB 1.225 64.305 63.200 -0.201 0.000 1.008 284 S HN 0.323 nan 8.310 nan 0.000 0.478 285 L N 3.557 124.589 121.223 -0.317 0.000 2.313 285 L HA 0.528 4.868 4.340 0.001 0.000 0.283 285 L C -1.269 175.320 176.870 -0.468 0.000 1.013 285 L CA -0.819 53.825 54.840 -0.327 0.000 0.816 285 L CB 0.844 42.701 42.059 -0.338 0.000 1.236 285 L HN 0.595 nan 8.230 nan 0.000 0.419 286 Y N 3.633 123.651 120.300 -0.469 0.000 2.320 286 Y HA 0.508 5.059 4.550 0.001 0.000 0.334 286 Y C 0.070 175.654 175.900 -0.526 0.000 1.055 286 Y CA -0.323 57.469 58.100 -0.514 0.000 1.143 286 Y CB 1.190 39.397 38.460 -0.422 0.000 1.193 286 Y HN 0.346 nan 8.280 nan 0.000 0.477 287 L N 4.148 124.973 121.223 -0.664 0.000 2.334 287 L HA 0.478 4.818 4.340 0.001 0.000 0.273 287 L C 0.039 176.667 176.870 -0.404 0.000 1.013 287 L CA -1.077 53.387 54.840 -0.627 0.000 0.816 287 L CB 1.727 43.206 42.059 -0.968 0.000 1.278 287 L HN 0.612 nan 8.230 nan 0.000 0.431 288 M N 1.623 121.143 119.600 -0.134 0.000 2.260 288 M HA 0.182 4.662 4.480 0.001 0.000 0.348 288 M C 0.440 176.831 176.300 0.151 0.000 1.342 288 M CA 0.413 55.727 55.300 0.024 0.000 1.040 288 M CB 0.612 33.250 32.600 0.063 0.000 1.810 288 M HN 0.739 nan 8.290 nan 0.000 0.453 289 G N 3.443 112.389 108.800 0.244 0.000 2.606 289 G HA2 0.275 4.236 3.960 0.001 0.000 0.262 289 G HA3 0.275 4.236 3.960 0.001 0.000 0.262 289 G C -0.059 175.014 174.900 0.288 0.000 1.394 289 G CA -0.344 45.002 45.100 0.410 0.000 1.044 289 G HN 0.866 nan 8.290 nan 0.000 0.553 290 E N -1.628 118.735 120.200 0.271 0.000 2.415 290 E HA 0.119 4.470 4.350 0.001 0.000 0.197 290 E C 0.849 177.521 176.600 0.121 0.000 1.007 290 E CA 0.050 56.552 56.400 0.170 0.000 0.890 290 E CB 0.747 30.524 29.700 0.128 0.000 0.891 290 E HN 0.303 nan 8.360 nan 0.000 0.496 291 V N -1.370 118.627 119.914 0.138 0.000 2.994 291 V HA 0.378 4.499 4.120 0.001 0.000 0.318 291 V C 0.200 176.354 176.094 0.099 0.000 1.085 291 V CA -1.052 61.309 62.300 0.101 0.000 0.998 291 V CB 1.624 33.500 31.823 0.088 0.000 1.063 291 V HN -0.167 nan 8.190 nan 0.000 0.447 292 T N 3.668 118.266 114.554 0.074 0.000 2.778 292 T HA 0.107 4.458 4.350 0.001 0.000 0.282 292 T C 0.831 175.575 174.700 0.074 0.000 0.983 292 T CA 1.761 63.901 62.100 0.066 0.000 1.193 292 T CB -1.165 67.732 68.868 0.049 0.000 0.938 292 T HN 1.083 nan 8.240 nan 0.000 0.523 293 N N 0.068 118.813 118.700 0.075 0.000 2.878 293 N HA -0.171 4.569 4.740 0.001 0.000 0.247 293 N C 0.025 175.599 175.510 0.107 0.000 1.021 293 N CA 0.491 53.587 53.050 0.077 0.000 0.873 293 N CB -0.291 38.233 38.487 0.061 0.000 1.128 293 N HN 0.637 nan 8.380 nan 0.000 0.571 294 Q N 1.617 121.497 119.800 0.133 0.000 2.293 294 Q HA 0.500 4.841 4.340 0.001 0.000 0.261 294 Q C -0.528 175.605 176.000 0.222 0.000 0.960 294 Q CA -0.120 55.792 55.803 0.182 0.000 0.882 294 Q CB 1.687 30.545 28.738 0.200 0.000 1.275 294 Q HN 0.280 nan 8.270 nan 0.000 0.445 295 S N 2.950 118.798 115.700 0.247 0.000 2.751 295 S HA 0.903 5.373 4.470 0.001 0.000 0.310 295 S C -0.528 174.266 174.600 0.323 0.000 1.128 295 S CA -0.641 57.696 58.200 0.228 0.000 0.931 295 S CB 1.239 64.520 63.200 0.135 0.000 1.177 295 S HN 0.592 nan 8.310 nan 0.000 0.530 296 F N -1.653 118.313 119.950 0.027 0.000 2.711 296 F HA 0.847 5.374 4.527 0.001 0.000 0.313 296 F C -0.887 174.681 175.800 -0.386 0.000 1.141 296 F CA -1.308 56.572 58.000 -0.200 0.000 0.941 296 F CB 1.288 39.944 39.000 -0.574 0.000 1.349 296 F HN 0.942 nan 8.300 nan 0.000 0.464 297 R N 2.048 122.233 120.500 -0.525 0.000 2.807 297 R HA 0.866 5.207 4.340 0.001 0.000 0.276 297 R C -1.493 174.480 176.300 -0.544 0.000 0.979 297 R CA -0.970 54.579 56.100 -0.917 0.000 0.928 297 R CB 2.554 31.870 30.300 -1.639 0.000 1.191 297 R HN 0.971 nan 8.270 nan 0.000 0.471 298 I N -0.800 119.407 120.570 -0.605 0.000 2.474 298 I HA 0.523 4.693 4.170 0.001 0.000 0.294 298 I C -1.017 174.934 176.117 -0.275 0.000 1.005 298 I CA -0.768 60.220 61.300 -0.519 0.000 1.113 298 I CB 2.494 39.894 38.000 -1.000 0.000 1.289 298 I HN 0.506 nan 8.210 nan 0.000 0.436 299 T N 7.431 121.982 114.554 -0.005 0.000 2.786 299 T HA 0.599 4.950 4.350 0.001 0.000 0.283 299 T C -0.184 174.637 174.700 0.202 0.000 0.992 299 T CA -0.424 61.707 62.100 0.051 0.000 0.954 299 T CB 1.306 70.173 68.868 -0.002 0.000 0.934 299 T HN 0.649 nan 8.240 nan 0.000 0.440 300 I N 1.390 122.060 120.570 0.166 0.000 2.562 300 I HA 0.692 4.863 4.170 0.001 0.000 0.301 300 I C -0.872 175.331 176.117 0.143 0.000 1.003 300 I CA -1.232 60.163 61.300 0.159 0.000 1.127 300 I CB 1.213 39.335 38.000 0.204 0.000 1.304 300 I HN 0.420 nan 8.210 nan 0.000 0.446 301 L N 4.907 126.154 121.223 0.039 0.000 2.399 301 L HA 0.475 4.816 4.340 0.001 0.000 0.265 301 L C -1.354 175.352 176.870 -0.274 0.000 1.089 301 L CA -1.755 53.055 54.840 -0.050 0.000 0.802 301 L CB 1.011 42.988 42.059 -0.138 0.000 1.180 301 L HN 0.473 nan 8.230 nan 0.000 0.454 302 P HA -0.193 nan 4.420 nan 0.000 0.218 302 P C 0.981 177.805 177.300 -0.794 0.000 1.146 302 P CA 1.178 63.658 63.100 -1.033 0.000 0.813 302 P CB 0.287 31.795 31.700 -0.320 0.000 0.778 303 Q N -0.324 118.990 119.800 -0.810 0.000 2.234 303 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 303 Q C 2.318 178.091 176.000 -0.378 0.000 0.980 303 Q CA 1.685 56.979 55.803 -0.848 0.000 0.869 303 Q CB -0.590 27.657 28.738 -0.818 0.000 0.912 303 Q HN 0.348 nan 8.270 nan 0.000 0.436 304 Q N -1.760 117.866 119.800 -0.289 0.000 2.165 304 Q HA -0.055 4.286 4.340 0.001 0.000 0.197 304 Q C 1.239 177.228 176.000 -0.018 0.000 0.952 304 Q CA 1.051 56.793 55.803 -0.102 0.000 0.848 304 Q CB 0.080 28.803 28.738 -0.025 0.000 0.931 304 Q HN 0.694 nan 8.270 nan 0.000 0.470 305 Y N -1.634 118.661 120.300 -0.008 0.000 2.466 305 Y HA 0.395 4.946 4.550 0.001 0.000 0.272 305 Y C -0.243 175.658 175.900 0.002 0.000 1.169 305 Y CA -0.373 57.713 58.100 -0.023 0.000 1.285 305 Y CB -0.051 38.389 38.460 -0.034 0.000 1.078 305 Y HN -0.184 nan 8.280 nan 0.000 0.523 306 L N 3.174 124.362 121.223 -0.058 0.000 2.277 306 L HA 0.485 4.826 4.340 0.001 0.000 0.284 306 L C -0.193 176.814 176.870 0.229 0.000 1.028 306 L CA -0.504 54.398 54.840 0.104 0.000 0.835 306 L CB 1.116 43.160 42.059 -0.024 0.000 1.215 306 L HN 0.034 nan 8.230 nan 0.000 0.425 307 R N 4.546 125.206 120.500 0.267 0.000 2.265 307 R HA 0.377 4.718 4.340 0.001 0.000 0.319 307 R C -2.375 174.127 176.300 0.337 0.000 1.006 307 R CA -1.731 54.523 56.100 0.257 0.000 0.880 307 R CB 1.361 31.747 30.300 0.145 0.000 1.077 307 R HN 0.285 nan 8.270 nan 0.000 0.454 308 P HA 0.056 nan 4.420 nan 0.000 0.276 308 P C -0.638 176.664 177.300 0.004 0.000 1.230 308 P CA -0.154 63.005 63.100 0.099 0.000 0.776 308 P CB 1.118 32.897 31.700 0.131 0.000 0.888 309 V N 3.905 123.768 119.914 -0.085 0.000 2.325 309 V HA 0.254 4.375 4.120 0.001 0.000 0.280 309 V C 0.582 176.631 176.094 -0.076 0.000 1.016 309 V CA -0.367 61.904 62.300 -0.050 0.000 0.818 309 V CB 0.799 32.609 31.823 -0.022 0.000 1.019 309 V HN 0.558 nan 8.190 nan 0.000 0.434 316 Q N 2.521 122.306 119.800 -0.025 0.000 2.616 316 Q HA 0.594 4.935 4.340 0.001 0.000 0.250 316 Q C -1.862 174.128 176.000 -0.018 0.000 0.991 316 Q CA -0.352 55.436 55.803 -0.025 0.000 0.707 316 Q CB 0.827 29.554 28.738 -0.019 0.000 1.247 316 Q HN 0.256 nan 8.270 nan 0.000 0.491 317 D N 1.431 121.816 120.400 -0.026 0.000 2.300 317 D HA 0.140 4.781 4.640 0.001 0.000 0.218 317 D C -1.278 175.009 176.300 -0.022 0.000 1.326 317 D CA -0.466 53.531 54.000 -0.006 0.000 0.942 317 D CB 0.454 41.262 40.800 0.012 0.000 1.495 317 D HN 0.359 nan 8.370 nan 0.000 0.545 318 D N 0.951 121.334 120.400 -0.028 0.000 5.634 318 D HA -0.170 4.471 4.640 0.001 0.000 0.182 318 D C -0.319 175.822 176.300 -0.266 0.000 1.159 318 D CA 0.791 54.732 54.000 -0.099 0.000 0.915 318 D CB -0.499 40.375 40.800 0.124 0.000 1.209 318 D HN 0.423 nan 8.370 nan 0.000 0.675 319 c N 2.903 121.204 118.600 -0.498 0.000 2.456 319 c HA 0.678 5.249 4.570 0.001 0.000 0.325 319 c C -0.151 173.558 174.090 -0.636 0.000 1.217 319 c CA -0.790 55.279 56.329 -0.432 0.000 1.687 319 c CB 0.673 43.055 42.510 -0.212 0.000 2.270 319 c HN 0.422 nan 8.230 nan 0.000 0.499 320 Y N 0.479 120.830 120.300 0.085 0.000 2.512 320 Y HA 0.540 5.091 4.550 0.001 0.000 0.348 320 Y C 0.052 176.066 175.900 0.191 0.000 0.990 320 Y CA -0.825 57.370 58.100 0.159 0.000 1.033 320 Y CB 1.223 39.825 38.460 0.236 0.000 1.259 320 Y HN 0.509 nan 8.280 nan 0.000 0.461 321 K N 2.097 122.673 120.400 0.292 0.000 2.138 321 K HA 0.360 4.681 4.320 0.001 0.000 0.263 321 K C -1.268 175.408 176.600 0.126 0.000 0.965 321 K CA -0.728 55.663 56.287 0.175 0.000 0.868 321 K CB 0.811 33.369 32.500 0.097 0.000 1.083 321 K HN 0.637 nan 8.250 nan 0.000 0.443 322 F N 3.182 122.919 119.950 -0.356 0.000 2.494 322 F HA 0.210 4.738 4.527 0.001 0.000 0.369 322 F C 0.259 175.993 175.800 -0.110 0.000 1.098 322 F CA -0.375 57.383 58.000 -0.404 0.000 1.154 322 F CB 0.561 39.010 39.000 -0.918 0.000 1.103 322 F HN 0.609 nan 8.300 nan 0.000 0.549 323 A N 7.786 130.446 122.820 -0.266 0.000 2.577 323 A HA 0.403 4.724 4.320 0.001 0.000 0.280 323 A C 0.113 177.513 177.584 -0.307 0.000 1.331 323 A CA -0.254 51.668 52.037 -0.191 0.000 0.935 323 A CB -0.949 18.035 19.000 -0.027 0.000 1.082 323 A HN 0.606 nan 8.150 nan 0.000 0.525 324 I N 1.270 121.418 120.570 -0.703 0.000 2.404 324 I HA 0.444 4.615 4.170 0.001 0.000 0.293 324 I C 0.023 176.005 176.117 -0.224 0.000 0.992 324 I CA -0.335 60.677 61.300 -0.480 0.000 1.149 324 I CB 2.155 39.793 38.000 -0.603 0.000 1.315 324 I HN 0.322 nan 8.210 nan 0.000 0.446 325 S N 4.174 119.805 115.700 -0.114 0.000 2.671 325 S HA 0.453 4.924 4.470 0.001 0.000 0.277 325 S C -1.004 173.245 174.600 -0.584 0.000 1.165 325 S CA -0.961 57.034 58.200 -0.341 0.000 0.822 325 S CB 1.999 65.061 63.200 -0.229 0.000 1.150 325 S HN 0.633 nan 8.310 nan 0.000 0.479 326 Q N 0.297 119.561 119.800 -0.895 0.000 2.259 326 Q HA 0.642 4.982 4.340 0.001 0.000 0.246 326 Q C -0.770 175.051 176.000 -0.298 0.000 0.920 326 Q CA -0.312 55.063 55.803 -0.712 0.000 0.895 326 Q CB 1.288 29.587 28.738 -0.732 0.000 1.220 326 Q HN 0.800 nan 8.270 nan 0.000 0.439 327 S N 0.425 116.023 115.700 -0.169 0.000 2.564 327 S HA 0.393 4.863 4.470 0.001 0.000 0.274 327 S C -0.367 174.189 174.600 -0.072 0.000 1.124 327 S CA -0.128 58.008 58.200 -0.107 0.000 0.869 327 S CB 1.610 64.754 63.200 -0.093 0.000 1.105 327 S HN 0.694 nan 8.310 nan 0.000 0.472 328 S N 0.757 116.412 115.700 -0.075 0.000 2.629 328 S HA 0.163 4.634 4.470 0.001 0.000 0.236 328 S C 0.741 175.260 174.600 -0.135 0.000 1.010 328 S CA 0.522 58.679 58.200 -0.072 0.000 0.981 328 S CB -0.140 63.035 63.200 -0.041 0.000 0.919 328 S HN 0.973 nan 8.310 nan 0.000 0.514 329 T N -1.937 112.530 114.554 -0.146 0.000 3.252 329 T HA 0.629 4.979 4.350 0.001 0.000 0.286 329 T C 0.853 175.421 174.700 -0.220 0.000 1.013 329 T CA 0.083 62.074 62.100 -0.183 0.000 0.914 329 T CB 0.144 68.927 68.868 -0.141 0.000 1.131 329 T HN 1.310 nan 8.240 nan 0.000 0.529 330 G N 0.909 109.586 108.800 -0.205 0.000 2.525 330 G HA2 0.046 4.006 3.960 0.001 0.000 0.685 330 G HA3 0.046 4.006 3.960 0.001 0.000 0.685 330 G C -0.565 174.276 174.900 -0.097 0.000 1.290 330 G CA -0.702 44.298 45.100 -0.167 0.000 0.915 330 G HN 0.391 nan 8.290 nan 0.000 0.548 331 T N 0.154 114.678 114.554 -0.050 0.000 2.884 331 T HA 0.484 4.835 4.350 0.001 0.000 0.298 331 T C 0.417 175.087 174.700 -0.050 0.000 0.998 331 T CA 0.111 62.198 62.100 -0.022 0.000 1.124 331 T CB 1.257 70.135 68.868 0.018 0.000 0.931 331 T HN 1.094 nan 8.240 nan 0.000 0.531 332 V N 5.246 125.136 119.914 -0.039 0.000 2.378 332 V HA 0.320 4.441 4.120 0.001 0.000 0.288 332 V C 0.054 176.154 176.094 0.009 0.000 1.016 332 V CA -0.726 61.558 62.300 -0.026 0.000 0.840 332 V CB 1.318 33.119 31.823 -0.036 0.000 0.994 332 V HN 0.899 nan 8.190 nan 0.000 0.431 333 M N 4.704 124.328 119.600 0.040 0.000 2.497 333 M HA 0.377 4.858 4.480 0.001 0.000 0.336 333 M C 0.987 177.346 176.300 0.098 0.000 1.378 333 M CA 0.204 55.544 55.300 0.067 0.000 1.375 333 M CB 0.433 33.083 32.600 0.083 0.000 1.337 333 M HN 0.811 nan 8.290 nan 0.000 0.461 334 G N 0.963 109.809 108.800 0.078 0.000 2.531 334 G HA2 0.488 4.449 3.960 0.001 0.000 0.253 334 G HA3 0.488 4.449 3.960 0.001 0.000 0.253 334 G C 0.905 175.868 174.900 0.106 0.000 1.439 334 G CA -0.003 45.148 45.100 0.084 0.000 1.056 334 G HN 0.695 nan 8.290 nan 0.000 0.555 335 A N -1.450 121.433 122.820 0.105 0.000 2.024 335 A HA -0.002 4.318 4.320 0.001 0.000 0.220 335 A C 2.500 180.152 177.584 0.115 0.000 1.164 335 A CA 1.898 54.006 52.037 0.118 0.000 0.643 335 A CB -0.639 18.473 19.000 0.188 0.000 0.806 335 A HN 0.447 nan 8.150 nan 0.000 0.451 336 V N 0.404 120.380 119.914 0.104 0.000 2.332 336 V HA -0.273 3.847 4.120 0.001 0.000 0.248 336 V C 2.430 178.600 176.094 0.126 0.000 1.055 336 V CA 1.956 64.317 62.300 0.101 0.000 1.038 336 V CB -0.541 31.334 31.823 0.087 0.000 0.651 336 V HN 0.544 nan 8.190 nan 0.000 0.450 337 I N -0.794 119.868 120.570 0.154 0.000 2.162 337 I HA -0.194 3.977 4.170 0.001 0.000 0.238 337 I C 2.463 178.780 176.117 0.334 0.000 1.076 337 I CA 1.813 63.262 61.300 0.249 0.000 1.353 337 I CB -1.021 37.100 38.000 0.201 0.000 1.063 337 I HN 0.288 nan 8.210 nan 0.000 0.408 338 M N 0.249 120.001 119.600 0.254 0.000 2.202 338 M HA -0.219 4.261 4.480 0.001 0.000 0.262 338 M C 1.976 178.346 176.300 0.116 0.000 1.063 338 M CA 1.610 57.051 55.300 0.235 0.000 1.097 338 M CB -0.534 32.145 32.600 0.131 0.000 1.382 338 M HN 0.237 nan 8.290 nan 0.000 0.413 339 E N -0.066 120.159 120.200 0.041 0.000 2.265 339 E HA -0.126 4.225 4.350 0.001 0.000 0.196 339 E C 1.984 178.512 176.600 -0.120 0.000 0.996 339 E CA 0.914 57.303 56.400 -0.019 0.000 0.832 339 E CB -0.219 29.502 29.700 0.034 0.000 0.756 339 E HN 0.633 nan 8.360 nan 0.000 0.491 340 G N -0.193 108.405 108.800 -0.337 0.000 2.813 340 G HA2 0.009 3.970 3.960 0.001 0.000 0.209 340 G HA3 0.009 3.970 3.960 0.001 0.000 0.209 340 G C 0.155 174.376 174.900 -1.131 0.000 1.150 340 G CA 0.039 44.623 45.100 -0.861 0.000 0.785 340 G HN 0.008 nan 8.290 nan 0.000 0.535 341 F N -2.272 117.712 119.950 0.057 0.000 2.599 341 F HA 0.469 4.997 4.527 0.002 0.000 0.311 341 F C -0.867 174.992 175.800 0.099 0.000 1.076 341 F CA -1.680 56.363 58.000 0.073 0.000 0.937 341 F CB 1.630 40.726 39.000 0.160 0.000 1.282 341 F HN -0.104 nan 8.300 nan 0.000 0.460 342 Y N 2.310 122.671 120.300 0.102 0.000 2.327 342 Y HA 0.645 5.196 4.550 0.001 0.000 0.336 342 Y C -0.950 174.822 175.900 -0.214 0.000 1.035 342 Y CA -1.394 56.680 58.100 -0.044 0.000 1.165 342 Y CB 0.952 39.378 38.460 -0.057 0.000 1.181 342 Y HN 0.294 nan 8.280 nan 0.000 0.494 343 V N 7.343 126.947 119.914 -0.516 0.000 2.407 343 V HA 0.361 4.482 4.120 0.001 0.000 0.291 343 V C -0.798 174.704 176.094 -0.987 0.000 1.018 343 V CA -1.022 60.766 62.300 -0.855 0.000 0.842 343 V CB 1.380 32.761 31.823 -0.736 0.000 0.996 343 V HN 0.550 nan 8.190 nan 0.000 0.426 344 V N 5.553 124.801 119.914 -1.111 0.000 2.347 344 V HA 0.431 4.552 4.120 0.001 0.000 0.280 344 V C -0.434 175.135 176.094 -0.876 0.000 1.021 344 V CA -0.297 61.498 62.300 -0.843 0.000 0.847 344 V CB 1.100 32.539 31.823 -0.639 0.000 0.990 344 V HN 0.719 nan 8.190 nan 0.000 0.444 345 F N 2.964 122.412 119.950 -0.835 0.000 2.451 345 F HA 0.294 4.822 4.527 0.001 0.000 0.356 345 F C 0.739 176.187 175.800 -0.588 0.000 1.178 345 F CA -0.435 57.009 58.000 -0.926 0.000 1.210 345 F CB 0.481 38.399 39.000 -1.802 0.000 1.504 345 F HN 0.428 nan 8.300 nan 0.000 0.598 346 D N 2.858 123.158 120.400 -0.166 0.000 2.563 346 D HA 0.132 4.773 4.640 0.001 0.000 0.222 346 D C 1.360 177.702 176.300 0.071 0.000 1.145 346 D CA -0.045 53.932 54.000 -0.038 0.000 1.001 346 D CB 0.274 41.061 40.800 -0.022 0.000 1.049 346 D HN 0.417 nan 8.370 nan 0.000 0.515 347 R N 1.516 122.096 120.500 0.133 0.000 2.120 347 R HA -0.086 4.255 4.340 0.001 0.000 0.234 347 R C 2.059 178.495 176.300 0.226 0.000 1.123 347 R CA 1.387 57.659 56.100 0.287 0.000 0.975 347 R CB -0.023 30.484 30.300 0.345 0.000 0.866 347 R HN 0.346 nan 8.270 nan 0.000 0.446 348 A N 1.055 123.969 122.820 0.157 0.000 1.972 348 A HA -0.125 4.196 4.320 0.001 0.000 0.219 348 A C 1.768 179.391 177.584 0.065 0.000 1.169 348 A CA 1.200 53.304 52.037 0.112 0.000 0.635 348 A CB -0.127 18.927 19.000 0.090 0.000 0.810 348 A HN 0.203 nan 8.150 nan 0.000 0.446 349 R N -1.704 118.816 120.500 0.032 0.000 2.468 349 R HA 0.228 4.569 4.340 0.001 0.000 0.280 349 R C -0.144 176.167 176.300 0.018 0.000 0.963 349 R CA 0.016 56.109 56.100 -0.012 0.000 1.083 349 R CB 0.113 30.353 30.300 -0.101 0.000 1.200 349 R HN 0.415 nan 8.270 nan 0.000 0.541 350 K N 1.834 122.284 120.400 0.084 0.000 3.257 350 K HA -0.221 4.100 4.320 0.001 0.000 0.270 350 K C -1.071 175.603 176.600 0.123 0.000 0.984 350 K CA 0.824 57.185 56.287 0.124 0.000 0.739 350 K CB -0.677 31.870 32.500 0.079 0.000 1.351 350 K HN 0.428 nan 8.250 nan 0.000 0.463 351 R N -0.480 120.093 120.500 0.121 0.000 2.710 351 R HA 0.606 4.947 4.340 0.001 0.000 0.270 351 R C -1.075 175.300 176.300 0.124 0.000 1.021 351 R CA -1.116 55.068 56.100 0.140 0.000 0.889 351 R CB 1.154 31.508 30.300 0.090 0.000 1.243 351 R HN 0.049 nan 8.270 nan 0.000 0.464 352 I N 1.207 121.846 120.570 0.114 0.000 2.436 352 I HA 0.449 4.620 4.170 0.001 0.000 0.289 352 I C 0.089 176.048 176.117 -0.263 0.000 1.010 352 I CA -0.723 60.452 61.300 -0.208 0.000 1.098 352 I CB 2.322 40.117 38.000 -0.343 0.000 1.266 352 I HN 0.865 nan 8.210 nan 0.000 0.434 353 G N 5.309 113.691 108.800 -0.696 0.000 2.389 353 G HA2 0.699 4.660 3.960 0.001 0.000 0.328 353 G HA3 0.699 4.660 3.960 0.001 0.000 0.328 353 G C -1.260 172.992 174.900 -1.080 0.000 1.133 353 G CA -0.247 44.157 45.100 -1.159 0.000 0.891 353 G HN 0.321 nan 8.290 nan 0.000 0.485 354 F N 0.669 120.245 119.950 -0.625 0.000 2.507 354 F HA 0.704 5.232 4.527 0.001 0.000 0.325 354 F C 0.453 176.052 175.800 -0.335 0.000 1.116 354 F CA -0.517 57.231 58.000 -0.420 0.000 0.930 354 F CB 2.680 41.471 39.000 -0.348 0.000 1.146 354 F HN 0.683 nan 8.300 nan 0.000 0.447 355 A N 1.846 124.652 122.820 -0.023 0.000 2.539 355 A HA 0.699 5.020 4.320 0.001 0.000 0.296 355 A C -1.181 176.587 177.584 0.307 0.000 1.073 355 A CA -0.893 51.188 52.037 0.073 0.000 0.700 355 A CB 1.579 20.481 19.000 -0.164 0.000 1.296 355 A HN 0.840 nan 8.150 nan 0.000 0.405 356 V N 1.604 121.685 119.914 0.278 0.000 2.585 356 V HA 0.490 4.610 4.120 0.001 0.000 0.296 356 V C 0.612 176.781 176.094 0.124 0.000 1.035 356 V CA 0.540 62.930 62.300 0.149 0.000 1.084 356 V CB 1.027 32.822 31.823 -0.047 0.000 0.953 356 V HN 1.242 nan 8.190 nan 0.000 0.483 357 S N 4.859 120.580 115.700 0.036 0.000 2.531 357 S HA 0.450 4.921 4.470 0.001 0.000 0.279 357 S C 1.437 176.126 174.600 0.149 0.000 1.305 357 S CA -0.035 58.226 58.200 0.102 0.000 1.058 357 S CB 0.967 64.203 63.200 0.060 0.000 0.899 357 S HN 1.647 nan 8.310 nan 0.000 0.493 358 A N 3.504 126.378 122.820 0.090 0.000 2.131 358 A HA -0.094 4.227 4.320 0.001 0.000 0.220 358 A C 1.835 179.473 177.584 0.089 0.000 1.158 358 A CA 1.497 53.578 52.037 0.074 0.000 0.665 358 A CB -1.113 17.880 19.000 -0.011 0.000 0.795 358 A HN 1.320 nan 8.150 nan 0.000 0.460 359 c N -1.165 117.487 118.600 0.087 0.000 2.863 359 c HA 0.541 5.111 4.570 0.001 0.000 0.284 359 c C 0.648 174.772 174.090 0.058 0.000 1.426 359 c CA -0.383 55.972 56.329 0.043 0.000 1.782 359 c CB -2.388 40.130 42.510 0.014 0.000 2.554 359 c HN 0.674 nan 8.230 nan 0.000 0.566 360 H N -0.558 118.514 119.070 0.003 0.000 2.652 360 H HA 0.583 5.140 4.556 0.001 0.000 0.349 360 H C -0.478 174.846 175.328 -0.008 0.000 1.099 360 H CA -0.641 55.393 56.048 -0.023 0.000 1.417 360 H CB 0.666 30.371 29.762 -0.095 0.000 1.457 360 H HN 0.099 nan 8.280 nan 0.000 0.568 361 V N 5.054 124.867 119.914 -0.169 0.000 2.415 361 V HA 0.173 4.294 4.120 0.001 0.000 0.267 361 V C -0.281 175.616 176.094 -0.328 0.000 1.042 361 V CA 0.069 62.191 62.300 -0.297 0.000 1.000 361 V CB -1.180 30.530 31.823 -0.188 0.000 1.015 361 V HN 1.053 nan 8.190 nan 0.000 0.478 362 H N 1.427 120.265 119.070 -0.387 0.000 2.961 362 H HA 0.763 5.320 4.556 0.001 0.000 0.371 362 H C -0.898 174.272 175.328 -0.263 0.000 1.190 362 H CA -1.366 54.474 56.048 -0.347 0.000 1.138 362 H CB 1.195 30.728 29.762 -0.381 0.000 1.816 362 H HN 0.568 nan 8.280 nan 0.000 0.551 363 D N 0.171 120.518 120.400 -0.089 0.000 2.388 363 D HA 0.129 4.770 4.640 0.001 0.000 0.254 363 D C 0.600 176.899 176.300 -0.002 0.000 1.111 363 D CA -0.812 53.152 54.000 -0.060 0.000 0.993 363 D CB 0.973 41.758 40.800 -0.026 0.000 1.118 363 D HN 0.737 nan 8.370 nan 0.000 0.502 364 E N -0.574 119.553 120.200 -0.121 0.000 2.511 364 E HA 0.052 4.402 4.350 0.001 0.000 0.196 364 E C 0.890 177.318 176.600 -0.287 0.000 1.066 364 E CA 0.614 56.888 56.400 -0.209 0.000 0.871 364 E CB -0.745 28.778 29.700 -0.294 0.000 0.863 364 E HN 0.563 nan 8.360 nan 0.000 0.520 365 F N 0.621 120.589 119.950 0.030 0.000 2.374 365 F HA 0.308 4.835 4.527 0.001 0.000 0.291 365 F C 1.102 176.914 175.800 0.020 0.000 1.084 365 F CA 0.124 58.141 58.000 0.027 0.000 1.413 365 F CB 0.426 39.448 39.000 0.036 0.000 1.099 365 F HN -0.195 nan 8.300 nan 0.000 0.534 366 R N -0.647 119.961 120.500 0.181 0.000 2.771 366 R HA 0.472 4.813 4.340 0.001 0.000 0.274 366 R C -1.022 175.310 176.300 0.053 0.000 0.987 366 R CA -0.651 55.513 56.100 0.106 0.000 0.908 366 R CB 2.121 32.484 30.300 0.104 0.000 1.213 366 R HN -0.118 nan 8.270 nan 0.000 0.468 367 T N -1.078 113.499 114.554 0.038 0.000 2.908 367 T HA 0.660 5.011 4.350 0.001 0.000 0.290 367 T C 0.095 174.835 174.700 0.067 0.000 1.034 367 T CA -0.993 61.138 62.100 0.052 0.000 1.010 367 T CB 1.909 70.765 68.868 -0.020 0.000 1.068 367 T HN 0.656 nan 8.240 nan 0.000 0.481 368 A N 1.139 124.013 122.820 0.090 0.000 2.520 368 A HA 0.619 4.940 4.320 0.001 0.000 0.235 368 A C 0.498 178.034 177.584 -0.080 0.000 1.065 368 A CA -0.085 51.891 52.037 -0.101 0.000 0.764 368 A CB -0.653 18.063 19.000 -0.473 0.000 1.002 368 A HN 1.604 nan 8.150 nan 0.000 0.502 369 A N 1.155 124.028 122.820 0.087 0.000 2.572 369 A HA 0.656 4.977 4.320 0.001 0.000 0.295 369 A C -1.106 176.559 177.584 0.136 0.000 1.072 369 A CA -0.438 51.650 52.037 0.084 0.000 0.691 369 A CB 1.584 20.602 19.000 0.030 0.000 1.291 369 A HN 1.362 nan 8.150 nan 0.000 0.404 370 V N 1.845 121.801 119.914 0.071 0.000 2.443 370 V HA 0.546 4.667 4.120 0.001 0.000 0.293 370 V C -0.528 175.465 176.094 -0.167 0.000 1.021 370 V CA -0.338 61.926 62.300 -0.059 0.000 0.848 370 V CB 1.203 33.046 31.823 0.035 0.000 0.998 370 V HN 0.946 nan 8.190 nan 0.000 0.424 371 E N 2.645 122.652 120.200 -0.322 0.000 2.340 371 E HA 0.847 5.198 4.350 0.001 0.000 0.273 371 E C -0.054 176.195 176.600 -0.584 0.000 0.891 371 E CA -0.717 55.497 56.400 -0.309 0.000 0.757 371 E CB 2.999 32.684 29.700 -0.025 0.000 1.231 371 E HN 0.877 nan 8.360 nan 0.000 0.439 372 G N 1.566 109.889 108.800 -0.795 0.000 2.428 372 G HA2 0.384 4.345 3.960 0.001 0.000 0.304 372 G HA3 0.384 4.345 3.960 0.001 0.000 0.304 372 G C -2.915 171.724 174.900 -0.435 0.000 1.303 372 G CA -0.776 43.781 45.100 -0.905 0.000 0.825 372 G HN 0.378 nan 8.290 nan 0.000 0.484 373 P HA 0.642 nan 4.420 nan 0.000 0.274 373 P C -1.344 175.693 177.300 -0.437 0.000 1.237 373 P CA -0.129 62.904 63.100 -0.111 0.000 0.793 373 P CB 0.976 32.762 31.700 0.142 0.000 0.977 374 F N -0.756 119.221 119.950 0.045 0.000 2.611 374 F HA 0.450 4.977 4.527 0.000 0.000 0.324 374 F C 0.243 176.087 175.800 0.072 0.000 1.061 374 F CA -0.968 57.073 58.000 0.068 0.000 0.954 374 F CB 1.987 41.067 39.000 0.133 0.000 1.301 374 F HN 0.115 nan 8.300 nan 0.000 0.482 375 V N 0.502 120.561 119.914 0.242 0.000 2.513 375 V HA 0.868 4.988 4.120 0.001 0.000 0.299 375 V C -0.994 175.165 176.094 0.109 0.000 1.035 375 V CA 0.065 62.452 62.300 0.145 0.000 0.889 375 V CB 1.655 33.533 31.823 0.093 0.000 0.988 375 V HN 0.785 nan 8.190 nan 0.000 0.440 376 T N 7.390 121.991 114.554 0.078 0.000 2.971 376 T HA 0.546 4.896 4.350 0.001 0.000 0.304 376 T C -0.518 174.201 174.700 0.032 0.000 1.038 376 T CA -0.391 61.728 62.100 0.031 0.000 1.007 376 T CB 1.324 70.203 68.868 0.017 0.000 1.055 376 T HN 0.729 nan 8.240 nan 0.000 0.451 377 L N 1.713 122.946 121.223 0.016 0.000 2.431 377 L HA 0.447 4.788 4.340 0.001 0.000 0.260 377 L C 0.180 177.060 176.870 0.017 0.000 1.098 377 L CA -0.860 53.991 54.840 0.019 0.000 0.800 377 L CB 0.388 42.454 42.059 0.012 0.000 1.210 377 L HN 0.700 nan 8.230 nan 0.000 0.465 378 D N 0.781 121.193 120.400 0.019 0.000 2.702 378 D HA -0.251 4.389 4.640 0.001 0.000 0.233 378 D C 0.986 177.300 176.300 0.024 0.000 1.164 378 D CA 0.762 54.773 54.000 0.017 0.000 0.638 378 D CB -0.566 40.239 40.800 0.009 0.000 1.041 378 D HN 0.584 nan 8.370 nan 0.000 0.422 379 M N -0.325 119.294 119.600 0.033 0.000 2.159 379 M HA -0.167 4.314 4.480 0.001 0.000 0.263 379 M C 1.992 178.320 176.300 0.048 0.000 1.063 379 M CA 1.352 56.677 55.300 0.042 0.000 1.110 379 M CB 0.130 32.761 32.600 0.051 0.000 1.374 379 M HN -0.035 nan 8.290 nan 0.000 0.411 380 E N 0.252 120.478 120.200 0.043 0.000 2.204 380 E HA -0.166 4.184 4.350 0.001 0.000 0.194 380 E C 1.285 177.909 176.600 0.040 0.000 0.989 380 E CA 1.023 57.450 56.400 0.043 0.000 0.824 380 E CB -0.449 29.271 29.700 0.032 0.000 0.756 380 E HN 0.510 nan 8.360 nan 0.000 0.477 381 D N -0.151 120.267 120.400 0.031 0.000 2.350 381 D HA -0.078 4.562 4.640 0.001 0.000 0.216 381 D C 1.507 177.831 176.300 0.040 0.000 0.968 381 D CA 0.353 54.368 54.000 0.025 0.000 0.894 381 D CB -0.280 40.528 40.800 0.013 0.000 0.909 381 D HN 0.178 nan 8.370 nan 0.000 0.520 382 c N 0.488 119.122 118.600 0.056 0.000 2.468 382 c HA 0.186 4.757 4.570 0.001 0.000 0.277 382 c C 1.662 175.821 174.090 0.115 0.000 1.400 382 c CA -0.206 56.171 56.329 0.080 0.000 1.770 382 c CB -0.967 41.599 42.510 0.093 0.000 1.905 382 c HN 0.244 nan 8.230 nan 0.000 0.519 383 G N -0.646 108.219 108.800 0.107 0.000 2.378 383 G HA2 0.324 4.285 3.960 0.001 0.000 0.255 383 G HA3 0.324 4.285 3.960 0.001 0.000 0.255 383 G C -0.743 174.254 174.900 0.161 0.000 1.270 383 G CA 0.053 45.237 45.100 0.139 0.000 0.876 383 G HN 0.442 nan 8.290 nan 0.000 0.521 384 Y N 3.205 123.564 120.300 0.100 0.000 2.359 384 Y HA 0.253 4.804 4.550 0.001 0.000 0.330 384 Y C 0.457 176.408 175.900 0.084 0.000 1.143 384 Y CA -0.198 57.969 58.100 0.111 0.000 1.318 384 Y CB 0.577 39.135 38.460 0.163 0.000 1.234 384 Y HN 0.503 nan 8.280 nan 0.000 0.522 385 N N 0.000 118.306 118.700 -0.656 0.000 1.763 385 N HA 0.000 4.741 4.740 0.001 0.000 0.220 385 N CA 0.000 52.763 53.050 -0.478 0.000 0.885 385 N CB 0.000 38.333 38.487 -0.257 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667