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 3ias_1_1 DATA FIRST_RESID 2 DATA SEQUENCE TGPILSGLDP RFERTLYAHV GKEGSWTLDY YLRHGGYETA KRVLKEKTPD DATA SEQUENCE EVIEEVKRSG LRGRGGAGFP TGLKWSFMPK DDGKQHYLIC NADESEPGSF DATA SEQUENCE KDRYILEDVP HLLIEGMILA GYAIRATVGY IYVRGEYRRA ADRLEQAIKE DATA SEQUENCE ARARGYLGKN LFGTDFSFDL HVHRGAGAYI CGEETALMNS LEGLRANPRL DATA SEQUENCE KPPFPAQSGL WGKPTTINNV ETLASVVPIM ERGADWFAQM GTEQSKGMKL DATA SEQUENCE YQISGPVKRP GVYELPMGTT FRELIYEWAG GPLEPIQAII PGGSSTPPLP DATA SEQUENCE FTEEVLDTPM SYEHLQAKGS MLGTGGVILI PERVSMVDAM WNLTRFYAHE DATA SEQUENCE SCGKCTPCRE GVAGFMVNLF AKIGTGQGEE KDVENLEALL PLIEGRSFCP DATA SEQUENCE LADAAVWPVK GSLRHFKDQY LALAREKRPV PRPSLWR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.011 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 G N 0.638 109.440 108.800 0.004 0.000 2.798 3 G HA2 0.493 4.453 3.960 -0.000 0.000 0.202 3 G HA3 0.493 4.453 3.960 -0.000 0.000 0.202 3 G C -1.110 173.789 174.900 -0.003 0.000 1.149 3 G CA 0.484 45.585 45.100 0.001 0.000 0.713 3 G HN 0.573 nan 8.290 nan 0.000 0.749 4 P HA 0.495 nan 4.420 nan 0.000 0.175 4 P C -0.394 176.887 177.300 -0.031 0.000 1.001 4 P CA -0.037 63.052 63.100 -0.019 0.000 0.860 4 P CB 0.846 32.533 31.700 -0.022 0.000 0.739 5 I N 0.233 120.777 120.570 -0.044 0.000 2.545 5 I HA 0.277 4.446 4.170 -0.000 0.000 0.292 5 I C -0.417 175.649 176.117 -0.084 0.000 1.040 5 I CA -0.876 60.382 61.300 -0.069 0.000 1.068 5 I CB 2.374 40.329 38.000 -0.076 0.000 1.251 5 I HN -0.107 nan 8.210 nan 0.000 0.424 6 L N 4.806 125.963 121.223 -0.111 0.000 2.361 6 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 6 L C 0.155 176.915 176.870 -0.182 0.000 1.113 6 L CA 0.285 55.048 54.840 -0.127 0.000 0.849 6 L CB 0.772 42.755 42.059 -0.127 0.000 1.155 6 L HN 0.703 nan 8.230 nan 0.000 0.452 7 S N 2.276 117.868 115.700 -0.179 0.000 2.828 7 S HA 0.511 4.981 4.470 -0.000 0.000 0.240 7 S C 0.454 174.923 174.600 -0.218 0.000 0.912 7 S CA 0.116 58.188 58.200 -0.212 0.000 1.100 7 S CB 1.201 64.296 63.200 -0.175 0.000 1.271 7 S HN 1.045 nan 8.310 nan 0.000 0.476 8 G N 1.280 109.918 108.800 -0.269 0.000 1.960 8 G HA2 0.043 4.003 3.960 -0.000 0.000 0.066 8 G HA3 0.043 4.003 3.960 -0.000 0.000 0.066 8 G C -0.581 174.232 174.900 -0.144 0.000 0.709 8 G CA -0.376 44.585 45.100 -0.232 0.000 1.109 8 G HN 0.288 nan 8.290 nan 0.000 0.343 9 L N 2.728 123.972 121.223 0.036 0.000 2.685 9 L HA 0.458 4.798 4.340 -0.000 0.000 0.233 9 L C 0.448 177.396 176.870 0.131 0.000 1.173 9 L CA -0.501 54.447 54.840 0.181 0.000 0.961 9 L CB -0.731 41.408 42.059 0.133 0.000 1.217 9 L HN 0.406 nan 8.230 nan 0.000 0.478 10 D N 0.865 121.311 120.400 0.077 0.000 2.406 10 D HA -0.013 4.626 4.640 -0.000 0.000 0.234 10 D C -1.496 174.900 176.300 0.159 0.000 1.196 10 D CA -0.329 53.724 54.000 0.087 0.000 0.881 10 D CB 1.348 42.183 40.800 0.058 0.000 1.205 10 D HN 0.185 nan 8.370 nan 0.000 0.453 11 P HA 0.042 nan 4.420 nan 0.000 0.245 11 P C 0.578 177.965 177.300 0.145 0.000 1.199 11 P CA 0.423 63.602 63.100 0.131 0.000 0.807 11 P CB 0.240 31.992 31.700 0.086 0.000 1.002 12 R N -1.438 119.149 120.500 0.146 0.000 2.356 12 R HA 0.234 4.574 4.340 -0.000 0.000 0.234 12 R C 0.312 176.746 176.300 0.223 0.000 0.929 12 R CA -0.430 55.760 56.100 0.151 0.000 1.084 12 R CB -0.841 29.526 30.300 0.112 0.000 1.105 12 R HN 0.021 nan 8.270 nan 0.000 0.515 13 F N 3.159 123.153 119.950 0.072 0.000 2.467 13 F HA 0.194 4.721 4.527 -0.000 0.000 0.362 13 F C -0.251 175.632 175.800 0.139 0.000 1.090 13 F CA -1.229 56.817 58.000 0.076 0.000 1.202 13 F CB 0.623 39.654 39.000 0.052 0.000 1.113 13 F HN -0.003 nan 8.300 nan 0.000 0.541 14 E N 6.549 126.568 120.200 -0.300 0.000 2.129 14 E HA 0.266 4.616 4.350 -0.000 0.000 0.268 14 E C -0.471 175.784 176.600 -0.576 0.000 0.900 14 E CA -0.998 55.241 56.400 -0.269 0.000 0.755 14 E CB 1.142 30.915 29.700 0.122 0.000 1.117 14 E HN 0.463 nan 8.360 nan 0.000 0.410 15 R N 1.922 122.091 120.500 -0.551 0.000 2.570 15 R HA 0.093 4.432 4.340 -0.000 0.000 0.277 15 R C 0.346 176.566 176.300 -0.133 0.000 1.039 15 R CA 0.373 56.256 56.100 -0.362 0.000 1.065 15 R CB 0.476 30.666 30.300 -0.184 0.000 0.964 15 R HN 0.595 nan 8.270 nan 0.000 0.428 16 T N 1.379 115.929 114.554 -0.007 0.000 3.330 16 T HA 0.097 4.447 4.350 -0.000 0.000 0.240 16 T C 1.999 176.728 174.700 0.047 0.000 0.988 16 T CA -0.078 62.043 62.100 0.036 0.000 1.253 16 T CB -0.102 68.876 68.868 0.184 0.000 1.163 16 T HN 0.307 nan 8.240 nan 0.000 0.382 17 L N -0.174 121.134 121.223 0.141 0.000 1.988 17 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 17 L C 1.947 178.960 176.870 0.238 0.000 1.071 17 L CA 1.487 56.444 54.840 0.197 0.000 0.744 17 L CB -0.440 41.770 42.059 0.250 0.000 0.893 17 L HN 0.238 nan 8.230 nan 0.000 0.433 18 Y N -0.025 120.285 120.300 0.016 0.000 2.495 18 Y HA 0.211 4.761 4.550 -0.000 0.000 0.293 18 Y C 1.982 177.863 175.900 -0.032 0.000 1.186 18 Y CA -0.322 57.783 58.100 0.008 0.000 1.266 18 Y CB -0.766 37.698 38.460 0.005 0.000 1.101 18 Y HN 0.076 nan 8.280 nan 0.000 0.517 19 A N -0.454 122.365 122.820 -0.003 0.000 1.892 19 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 19 A C 1.514 179.017 177.584 -0.135 0.000 1.188 19 A CA 2.315 54.258 52.037 -0.158 0.000 0.631 19 A CB -0.710 18.054 19.000 -0.393 0.000 0.822 19 A HN 0.663 nan 8.150 nan 0.000 0.447 20 H N -2.028 117.068 119.070 0.043 0.000 2.586 20 H HA 0.330 4.886 4.556 -0.000 0.000 0.273 20 H C -0.118 175.194 175.328 -0.026 0.000 0.997 20 H CA -0.413 55.657 56.048 0.036 0.000 1.177 20 H CB 0.368 30.197 29.762 0.112 0.000 1.471 20 H HN 0.214 nan 8.280 nan 0.000 0.538 21 V N 1.373 121.283 119.914 -0.007 0.000 2.599 21 V HA 0.074 4.194 4.120 -0.000 0.000 0.300 21 V C 1.443 177.493 176.094 -0.072 0.000 1.034 21 V CA 1.480 63.697 62.300 -0.137 0.000 1.115 21 V CB 0.485 32.021 31.823 -0.478 0.000 0.934 21 V HN 0.835 nan 8.190 nan 0.000 0.485 22 G N 3.844 112.609 108.800 -0.057 0.000 2.176 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 22 G C 0.182 175.082 174.900 0.000 0.000 0.979 22 G CA -0.231 44.848 45.100 -0.036 0.000 0.641 22 G HN 0.539 nan 8.290 nan 0.000 0.530 23 K N 1.335 121.730 120.400 -0.007 0.000 2.258 23 K HA 0.324 4.644 4.320 -0.000 0.000 0.284 23 K C 0.514 177.029 176.600 -0.142 0.000 1.051 23 K CA -0.587 55.679 56.287 -0.034 0.000 0.923 23 K CB 1.327 33.836 32.500 0.015 0.000 1.046 23 K HN 0.541 nan 8.250 nan 0.000 0.474 24 E N 0.752 120.897 120.200 -0.091 0.000 2.694 24 E HA -0.047 4.303 4.350 -0.000 0.000 0.250 24 E C 0.449 176.821 176.600 -0.380 0.000 0.963 24 E CA 0.795 57.123 56.400 -0.120 0.000 0.949 24 E CB -0.018 29.654 29.700 -0.047 0.000 0.911 24 E HN 0.777 nan 8.360 nan 0.000 0.500 25 G N 3.403 111.818 108.800 -0.642 0.000 2.198 25 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 25 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 25 G C 0.655 174.710 174.900 -1.409 0.000 1.042 25 G CA 0.641 45.011 45.100 -1.218 0.000 0.791 25 G HN 0.690 nan 8.290 nan 0.000 0.502 26 S N -1.537 113.479 115.700 -1.140 0.000 2.555 26 S HA 0.042 4.512 4.470 -0.000 0.000 0.230 26 S C 1.734 176.198 174.600 -0.226 0.000 0.978 26 S CA 1.317 58.926 58.200 -0.985 0.000 0.934 26 S CB -0.597 62.373 63.200 -0.385 0.000 0.766 26 S HN 1.246 nan 8.310 nan 0.000 0.533 27 W N 1.547 122.771 121.300 -0.127 0.000 2.996 27 W HA 0.405 5.065 4.660 -0.000 0.000 0.270 27 W C -0.008 176.636 176.519 0.208 0.000 1.280 27 W CA -0.212 57.158 57.345 0.042 0.000 1.549 27 W CB -1.141 28.311 29.460 -0.015 0.000 1.079 27 W HN -0.145 nan 8.180 nan 0.000 0.629 28 T N 2.887 117.309 114.554 -0.219 0.000 2.939 28 T HA -0.129 4.221 4.350 -0.000 0.000 0.319 28 T C 1.305 176.081 174.700 0.127 0.000 1.082 28 T CA 0.030 62.113 62.100 -0.028 0.000 1.133 28 T CB 1.427 70.216 68.868 -0.132 0.000 1.019 28 T HN 0.219 nan 8.240 nan 0.000 0.548 29 L N 1.115 122.379 121.223 0.069 0.000 2.131 29 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 29 L C 1.683 178.535 176.870 -0.028 0.000 1.092 29 L CA 1.822 56.543 54.840 -0.198 0.000 0.759 29 L CB -0.361 41.630 42.059 -0.113 0.000 0.903 29 L HN 0.694 nan 8.230 nan 0.000 0.435 30 D N -1.450 118.966 120.400 0.028 0.000 2.149 30 D HA -0.243 4.397 4.640 -0.000 0.000 0.201 30 D C 1.796 178.130 176.300 0.056 0.000 0.972 30 D CA 1.040 55.056 54.000 0.027 0.000 0.835 30 D CB -0.184 40.624 40.800 0.015 0.000 0.966 30 D HN 0.343 nan 8.370 nan 0.000 0.476 31 Y N -0.511 119.777 120.300 -0.019 0.000 2.352 31 Y HA -0.243 4.307 4.550 -0.000 0.000 0.292 31 Y C 1.817 177.795 175.900 0.129 0.000 1.136 31 Y CA 1.057 59.171 58.100 0.024 0.000 1.227 31 Y CB -0.005 38.399 38.460 -0.094 0.000 0.991 31 Y HN 0.019 nan 8.280 nan 0.000 0.545 32 Y N -0.286 120.069 120.300 0.092 0.000 2.314 32 Y HA -0.079 4.471 4.550 -0.000 0.000 0.294 32 Y C 1.812 177.700 175.900 -0.020 0.000 1.119 32 Y CA 1.342 59.465 58.100 0.039 0.000 1.179 32 Y CB -0.311 38.153 38.460 0.006 0.000 1.025 32 Y HN 0.079 nan 8.280 nan 0.000 0.541 33 L N -0.744 120.451 121.223 -0.045 0.000 2.179 33 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 33 L C 2.273 179.047 176.870 -0.160 0.000 1.096 33 L CA 0.840 55.607 54.840 -0.121 0.000 0.779 33 L CB -0.380 41.655 42.059 -0.040 0.000 0.922 33 L HN -0.042 nan 8.230 nan 0.000 0.443 34 R N -0.801 119.593 120.500 -0.177 0.000 2.293 34 R HA -0.116 4.223 4.340 -0.000 0.000 0.219 34 R C 0.496 176.472 176.300 -0.541 0.000 1.091 34 R CA 0.810 56.718 56.100 -0.320 0.000 1.004 34 R CB -0.119 29.968 30.300 -0.355 0.000 0.865 34 R HN 0.430 nan 8.270 nan 0.000 0.469 35 H N -1.640 117.230 119.070 -0.333 0.000 2.510 35 H HA 0.263 4.819 4.556 -0.000 0.000 0.266 35 H C 0.092 175.266 175.328 -0.258 0.000 1.146 35 H CA 0.307 56.173 56.048 -0.304 0.000 0.993 35 H CB 1.325 30.843 29.762 -0.407 0.000 1.727 35 H HN 0.243 nan 8.280 nan 0.000 0.590 36 G N 0.797 109.478 108.800 -0.198 0.000 2.452 36 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.275 36 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.275 36 G C 0.940 175.635 174.900 -0.341 0.000 1.131 36 G CA 0.015 44.993 45.100 -0.202 0.000 1.031 36 G HN 0.688 nan 8.290 nan 0.000 0.511 37 G N 0.130 108.690 108.800 -0.400 0.000 2.393 37 G HA2 0.135 4.095 3.960 -0.000 0.000 0.151 37 G HA3 0.135 4.095 3.960 -0.000 0.000 0.151 37 G C 0.916 175.571 174.900 -0.408 0.000 1.696 37 G CA 0.566 45.257 45.100 -0.681 0.000 1.004 37 G HN 0.511 nan 8.290 nan 0.000 0.430 38 Y N 0.785 120.977 120.300 -0.181 0.000 2.621 38 Y HA 0.099 4.649 4.550 -0.000 0.000 0.330 38 Y C 2.363 178.318 175.900 0.093 0.000 1.219 38 Y CA 0.672 58.812 58.100 0.068 0.000 1.286 38 Y CB -0.331 38.201 38.460 0.120 0.000 1.053 38 Y HN 0.487 nan 8.280 nan 0.000 0.498 39 E N -0.454 119.800 120.200 0.090 0.000 2.268 39 E HA -0.124 4.225 4.350 -0.000 0.000 0.195 39 E C 1.867 178.451 176.600 -0.027 0.000 0.995 39 E CA 1.514 57.943 56.400 0.048 0.000 0.836 39 E CB 0.113 29.809 29.700 -0.006 0.000 0.763 39 E HN 0.345 nan 8.360 nan 0.000 0.491 40 T N -0.479 114.050 114.554 -0.042 0.000 2.894 40 T HA 0.024 4.374 4.350 -0.000 0.000 0.258 40 T C 1.866 176.516 174.700 -0.084 0.000 1.043 40 T CA 0.822 62.885 62.100 -0.061 0.000 1.141 40 T CB -0.235 68.603 68.868 -0.049 0.000 0.873 40 T HN 0.272 nan 8.240 nan 0.000 0.449 41 A N 2.180 124.973 122.820 -0.044 0.000 1.883 41 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 41 A C 2.213 179.520 177.584 -0.462 0.000 1.186 41 A CA 2.055 54.032 52.037 -0.099 0.000 0.624 41 A CB -0.619 18.485 19.000 0.173 0.000 0.822 41 A HN 0.465 nan 8.150 nan 0.000 0.444 42 K N -0.339 119.670 120.400 -0.651 0.000 1.987 42 K HA -0.242 4.078 4.320 -0.000 0.000 0.216 42 K C 2.304 178.629 176.600 -0.458 0.000 1.051 42 K CA 1.810 57.536 56.287 -0.935 0.000 0.942 42 K CB -0.300 31.969 32.500 -0.387 0.000 0.722 42 K HN 0.487 nan 8.250 nan 0.000 0.444 43 R N 0.205 120.559 120.500 -0.243 0.000 2.115 43 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 43 R C 2.381 178.583 176.300 -0.162 0.000 1.133 43 R CA 2.101 58.110 56.100 -0.152 0.000 0.935 43 R CB -0.865 29.378 30.300 -0.096 0.000 0.853 43 R HN 0.117 nan 8.270 nan 0.000 0.433 44 V N 1.612 121.423 119.914 -0.171 0.000 2.287 44 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 44 V C 2.402 178.360 176.094 -0.227 0.000 1.053 44 V CA 1.798 64.020 62.300 -0.129 0.000 1.027 44 V CB -0.559 31.215 31.823 -0.083 0.000 0.646 44 V HN 0.259 nan 8.190 nan 0.000 0.447 45 L N -0.596 120.363 121.223 -0.441 0.000 2.046 45 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 45 L C 2.614 179.256 176.870 -0.380 0.000 1.077 45 L CA 1.797 56.204 54.840 -0.721 0.000 0.747 45 L CB -0.566 41.112 42.059 -0.634 0.000 0.896 45 L HN 0.271 nan 8.230 nan 0.000 0.432 46 K N -0.528 119.730 120.400 -0.236 0.000 2.062 46 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 46 K C 1.807 178.372 176.600 -0.059 0.000 1.051 46 K CA 1.185 57.405 56.287 -0.112 0.000 0.941 46 K CB 0.077 32.527 32.500 -0.084 0.000 0.719 46 K HN 0.393 nan 8.250 nan 0.000 0.440 47 E N 0.695 120.860 120.200 -0.058 0.000 2.046 47 E HA 0.019 4.368 4.350 -0.000 0.000 0.199 47 E C 0.090 176.698 176.600 0.013 0.000 0.948 47 E CA -0.041 56.348 56.400 -0.019 0.000 0.876 47 E CB 0.135 29.822 29.700 -0.023 0.000 0.901 47 E HN -0.110 nan 8.360 nan 0.000 0.479 48 K N 2.024 122.437 120.400 0.022 0.000 2.518 48 K HA -0.004 4.316 4.320 -0.000 0.000 0.276 48 K C 0.104 176.775 176.600 0.120 0.000 0.974 48 K CA 0.196 56.516 56.287 0.055 0.000 0.986 48 K CB 0.543 33.075 32.500 0.053 0.000 0.901 48 K HN 0.236 nan 8.250 nan 0.000 0.497 49 T N 0.318 114.913 114.554 0.069 0.000 2.816 49 T HA 0.247 4.596 4.350 -0.000 0.000 0.282 49 T C -1.695 172.938 174.700 -0.111 0.000 0.993 49 T CA -1.741 60.376 62.100 0.028 0.000 0.994 49 T CB 0.970 69.828 68.868 -0.017 0.000 1.025 49 T HN 0.252 nan 8.240 nan 0.000 0.529 50 P HA -0.088 nan 4.420 nan 0.000 0.213 50 P C 1.324 178.471 177.300 -0.254 0.000 1.170 50 P CA 1.164 63.892 63.100 -0.621 0.000 0.902 50 P CB -0.051 31.262 31.700 -0.645 0.000 0.789 51 D N -0.314 119.992 120.400 -0.157 0.000 2.133 51 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 51 D C 1.820 178.099 176.300 -0.035 0.000 0.997 51 D CA 1.154 55.112 54.000 -0.070 0.000 0.840 51 D CB -0.390 40.380 40.800 -0.050 0.000 0.947 51 D HN 0.388 nan 8.370 nan 0.000 0.452 52 E N 0.360 120.540 120.200 -0.033 0.000 2.118 52 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 52 E C 2.210 178.817 176.600 0.013 0.000 0.992 52 E CA 0.435 56.832 56.400 -0.005 0.000 0.804 52 E CB -0.017 29.685 29.700 0.004 0.000 0.741 52 E HN 0.075 nan 8.360 nan 0.000 0.458 53 V N 1.175 121.100 119.914 0.020 0.000 2.667 53 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 53 V C 1.956 178.114 176.094 0.107 0.000 1.065 53 V CA 0.997 63.336 62.300 0.065 0.000 1.083 53 V CB -0.179 31.697 31.823 0.089 0.000 0.692 53 V HN 0.218 nan 8.190 nan 0.000 0.468 54 I N -0.220 120.412 120.570 0.103 0.000 2.142 54 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 54 I C 2.572 178.700 176.117 0.019 0.000 1.078 54 I CA 1.595 62.974 61.300 0.132 0.000 1.343 54 I CB -0.454 37.609 38.000 0.106 0.000 1.046 54 I HN 0.291 nan 8.210 nan 0.000 0.405 55 E N 0.436 120.639 120.200 0.004 0.000 2.160 55 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 55 E C 1.917 178.506 176.600 -0.019 0.000 0.991 55 E CA 1.221 57.611 56.400 -0.016 0.000 0.810 55 E CB -0.274 29.420 29.700 -0.010 0.000 0.742 55 E HN 0.458 nan 8.360 nan 0.000 0.466 56 E N 0.446 120.642 120.200 -0.005 0.000 2.208 56 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 56 E C 1.884 178.459 176.600 -0.042 0.000 0.988 56 E CA 0.530 56.926 56.400 -0.006 0.000 0.828 56 E CB 0.193 29.900 29.700 0.011 0.000 0.763 56 E HN 0.041 nan 8.360 nan 0.000 0.478 57 V N 0.424 120.290 119.914 -0.080 0.000 2.725 57 V HA -0.034 4.086 4.120 -0.000 0.000 0.247 57 V C 2.289 178.270 176.094 -0.187 0.000 1.058 57 V CA 1.406 63.594 62.300 -0.188 0.000 1.080 57 V CB -0.362 31.256 31.823 -0.341 0.000 0.713 57 V HN 0.196 nan 8.190 nan 0.000 0.465 58 K N 0.542 120.853 120.400 -0.148 0.000 2.211 58 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 58 K C 2.325 178.883 176.600 -0.070 0.000 1.050 58 K CA 1.246 57.457 56.287 -0.126 0.000 0.945 58 K CB -0.007 32.429 32.500 -0.106 0.000 0.732 58 K HN 0.293 nan 8.250 nan 0.000 0.451 59 R N 0.207 120.680 120.500 -0.045 0.000 2.127 59 R HA -0.048 4.292 4.340 -0.000 0.000 0.217 59 R C 2.347 178.665 176.300 0.029 0.000 1.074 59 R CA 1.305 57.401 56.100 -0.008 0.000 0.991 59 R CB 0.014 30.315 30.300 0.002 0.000 0.895 59 R HN 0.278 nan 8.270 nan 0.000 0.450 60 S N -1.019 114.698 115.700 0.029 0.000 2.383 60 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 60 S C 1.394 176.165 174.600 0.285 0.000 1.026 60 S CA 1.009 59.298 58.200 0.149 0.000 0.981 60 S CB -0.029 63.135 63.200 -0.059 0.000 0.818 60 S HN 0.503 nan 8.310 nan 0.000 0.472 61 G N 0.445 109.329 108.800 0.140 0.000 2.140 61 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.211 61 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.211 61 G C -0.294 174.731 174.900 0.209 0.000 1.013 61 G CA 0.005 45.181 45.100 0.126 0.000 0.705 61 G HN 0.731 nan 8.290 nan 0.000 0.508 62 L N 1.134 122.468 121.223 0.184 0.000 2.360 62 L HA 0.701 5.041 4.340 -0.000 0.000 0.276 62 L C 0.652 177.576 176.870 0.090 0.000 1.121 62 L CA -0.233 54.718 54.840 0.185 0.000 0.845 62 L CB 0.295 42.309 42.059 -0.075 0.000 1.143 62 L HN 0.288 nan 8.230 nan 0.000 0.452 63 R N 3.701 124.302 120.500 0.168 0.000 2.562 63 R HA 0.505 4.845 4.340 -0.000 0.000 0.298 63 R C -0.084 176.355 176.300 0.231 0.000 0.961 63 R CA -0.672 55.550 56.100 0.203 0.000 0.881 63 R CB 1.407 31.933 30.300 0.375 0.000 1.159 63 R HN 0.914 nan 8.270 nan 0.000 0.450 64 G N 2.582 111.495 108.800 0.188 0.000 2.101 64 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.262 64 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.262 64 G C 0.538 175.549 174.900 0.184 0.000 1.041 64 G CA -0.143 45.060 45.100 0.172 0.000 1.002 64 G HN 0.458 nan 8.290 nan 0.000 0.403 65 R N 2.771 123.368 120.500 0.162 0.000 2.335 65 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 65 R C 2.102 178.469 176.300 0.112 0.000 0.940 65 R CA 0.458 56.645 56.100 0.145 0.000 1.086 65 R CB 0.127 30.488 30.300 0.102 0.000 1.073 65 R HN 0.561 nan 8.270 nan 0.000 0.504 66 G N -0.162 108.703 108.800 0.109 0.000 2.848 66 G HA2 0.101 4.060 3.960 -0.000 0.000 0.208 66 G HA3 0.101 4.060 3.960 -0.000 0.000 0.208 66 G C 1.035 175.982 174.900 0.078 0.000 1.152 66 G CA 0.648 45.799 45.100 0.084 0.000 0.789 66 G HN 0.432 nan 8.290 nan 0.000 0.531 67 G N -0.458 108.394 108.800 0.087 0.000 2.308 67 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.221 67 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.221 67 G C 1.562 176.473 174.900 0.019 0.000 1.032 67 G CA 1.076 46.222 45.100 0.076 0.000 0.623 67 G HN 1.213 nan 8.290 nan 0.000 0.506 68 A N 0.159 123.001 122.820 0.036 0.000 2.007 68 A HA 0.315 4.635 4.320 -0.000 0.000 0.214 68 A C 3.051 180.587 177.584 -0.081 0.000 1.302 68 A CA 4.039 56.093 52.037 0.028 0.000 0.770 68 A CB -1.043 18.005 19.000 0.080 0.000 0.831 68 A HN 2.699 nan 8.150 nan 0.000 0.491 69 G N -3.732 105.020 108.800 -0.081 0.000 2.151 69 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.140 69 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.140 69 G C 0.002 174.869 174.900 -0.054 0.000 1.020 69 G CA 0.087 45.003 45.100 -0.306 0.000 0.688 69 G HN 0.934 nan 8.290 nan 0.000 0.500 70 F N 2.195 122.119 119.950 -0.044 0.000 2.412 70 F HA 0.602 5.129 4.527 -0.000 0.000 0.348 70 F C -1.851 173.956 175.800 0.011 0.000 1.102 70 F CA -2.418 55.581 58.000 -0.002 0.000 1.196 70 F CB 1.210 40.226 39.000 0.027 0.000 1.144 70 F HN -0.099 nan 8.300 nan 0.000 0.541 71 P HA -0.018 nan 4.420 nan 0.000 0.258 71 P C 0.598 177.900 177.300 0.002 0.000 1.214 71 P CA 0.501 63.477 63.100 -0.208 0.000 0.872 71 P CB 0.094 31.552 31.700 -0.402 0.000 0.890 72 T N -0.029 114.496 114.554 -0.050 0.000 2.915 72 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 72 T C 2.055 176.404 174.700 -0.585 0.000 1.071 72 T CA 1.251 63.217 62.100 -0.222 0.000 1.132 72 T CB -0.898 67.789 68.868 -0.301 0.000 0.878 72 T HN 0.324 nan 8.240 nan 0.000 0.479 73 G N 1.746 110.275 108.800 -0.453 0.000 2.421 73 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 73 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 73 G C 1.406 176.143 174.900 -0.272 0.000 1.171 73 G CA 0.917 45.764 45.100 -0.422 0.000 0.775 73 G HN 0.459 nan 8.290 nan 0.000 0.543 74 L N 0.901 122.006 121.223 -0.197 0.000 2.042 74 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 74 L C 2.629 179.323 176.870 -0.294 0.000 1.076 74 L CA 2.367 57.068 54.840 -0.230 0.000 0.749 74 L CB -0.621 41.371 42.059 -0.112 0.000 0.893 74 L HN 0.271 nan 8.230 nan 0.000 0.432 75 K N -1.502 118.950 120.400 0.086 0.000 2.063 75 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 75 K C 1.930 178.668 176.600 0.230 0.000 1.048 75 K CA 1.924 58.343 56.287 0.220 0.000 0.928 75 K CB -0.336 32.308 32.500 0.240 0.000 0.713 75 K HN 0.392 nan 8.250 nan 0.000 0.442 76 W N 0.820 122.097 121.300 -0.038 0.000 2.467 76 W HA -0.020 4.640 4.660 -0.000 0.000 0.275 76 W C 2.373 178.826 176.519 -0.110 0.000 1.239 76 W CA 0.998 58.320 57.345 -0.039 0.000 1.266 76 W CB -1.202 28.240 29.460 -0.030 0.000 1.112 76 W HN 0.235 nan 8.180 nan 0.000 0.576 77 S N -0.357 115.306 115.700 -0.061 0.000 2.500 77 S HA -0.165 4.305 4.470 -0.000 0.000 0.239 77 S C 1.537 176.013 174.600 -0.206 0.000 0.989 77 S CA 0.851 58.933 58.200 -0.197 0.000 0.951 77 S CB -0.883 62.112 63.200 -0.341 0.000 0.759 77 S HN 0.061 nan 8.310 nan 0.000 0.523 78 F N 1.199 121.200 119.950 0.084 0.000 2.619 78 F HA 0.450 4.977 4.527 -0.000 0.000 0.293 78 F C 1.390 177.201 175.800 0.018 0.000 1.119 78 F CA -0.547 57.468 58.000 0.026 0.000 1.445 78 F CB -0.565 38.419 39.000 -0.028 0.000 1.119 78 F HN 0.141 nan 8.300 nan 0.000 0.573 79 M N 1.972 121.683 119.600 0.186 0.000 2.245 79 M HA 0.034 4.513 4.480 -0.000 0.000 0.335 79 M C -2.072 174.276 176.300 0.080 0.000 1.155 79 M CA -1.484 53.869 55.300 0.088 0.000 1.055 79 M CB -0.700 31.939 32.600 0.064 0.000 1.670 79 M HN -0.212 nan 8.290 nan 0.000 0.447 80 P HA -0.001 nan 4.420 nan 0.000 0.265 80 P C 0.387 177.778 177.300 0.153 0.000 1.187 80 P CA 0.046 63.197 63.100 0.085 0.000 0.766 80 P CB 0.540 32.272 31.700 0.053 0.000 0.820 81 K N 1.755 122.220 120.400 0.108 0.000 1.987 81 K HA 0.002 4.322 4.320 -0.000 0.000 0.222 81 K C 0.217 176.867 176.600 0.083 0.000 1.029 81 K CA 1.598 57.932 56.287 0.079 0.000 1.011 81 K CB -0.511 32.020 32.500 0.052 0.000 0.769 81 K HN 0.476 nan 8.250 nan 0.000 0.444 82 D N 0.948 121.386 120.400 0.063 0.000 2.440 82 D HA 0.115 4.755 4.640 -0.000 0.000 0.252 82 D C -0.261 176.076 176.300 0.061 0.000 1.180 82 D CA -0.132 53.895 54.000 0.045 0.000 0.894 82 D CB 1.236 42.047 40.800 0.017 0.000 1.111 82 D HN 0.294 nan 8.370 nan 0.000 0.544 83 D N 0.448 120.903 120.400 0.091 0.000 2.480 83 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 83 D C 1.416 177.768 176.300 0.087 0.000 1.120 83 D CA 0.185 54.244 54.000 0.099 0.000 0.835 83 D CB 0.670 41.554 40.800 0.139 0.000 1.204 83 D HN 0.562 nan 8.370 nan 0.000 0.513 84 G N 1.119 109.959 108.800 0.066 0.000 2.176 84 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 84 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 84 G C 0.216 175.153 174.900 0.062 0.000 0.979 84 G CA 0.262 45.385 45.100 0.038 0.000 0.641 84 G HN 0.404 nan 8.290 nan 0.000 0.530 85 K N 0.363 120.848 120.400 0.141 0.000 2.258 85 K HA 0.374 4.694 4.320 -0.000 0.000 0.264 85 K C 0.676 177.404 176.600 0.213 0.000 1.007 85 K CA -0.408 55.990 56.287 0.186 0.000 0.941 85 K CB 0.599 33.237 32.500 0.229 0.000 0.966 85 K HN 0.272 nan 8.250 nan 0.000 0.480 86 Q N 2.709 122.603 119.800 0.157 0.000 2.300 86 Q HA -0.019 4.321 4.340 -0.000 0.000 0.280 86 Q C -1.090 175.035 176.000 0.209 0.000 1.033 86 Q CA 0.949 56.791 55.803 0.064 0.000 0.903 86 Q CB 0.342 29.064 28.738 -0.026 0.000 1.195 86 Q HN 0.466 nan 8.270 nan 0.000 0.386 87 H N 3.081 122.091 119.070 -0.101 0.000 2.529 87 H HA 0.364 4.920 4.556 -0.000 0.000 0.348 87 H C -1.065 174.218 175.328 -0.076 0.000 1.152 87 H CA -0.896 55.146 56.048 -0.010 0.000 1.202 87 H CB 1.111 30.893 29.762 0.033 0.000 1.562 87 H HN 0.622 nan 8.280 nan 0.000 0.515 88 Y N 1.269 121.748 120.300 0.298 0.000 2.446 88 Y HA 0.290 4.840 4.550 -0.000 0.000 0.345 88 Y C -0.545 175.502 175.900 0.244 0.000 0.984 88 Y CA -0.910 57.378 58.100 0.313 0.000 1.058 88 Y CB 1.817 40.484 38.460 0.346 0.000 1.220 88 Y HN 0.364 nan 8.280 nan 0.000 0.455 89 L N 4.072 125.559 121.223 0.441 0.000 2.346 89 L HA 0.745 5.085 4.340 -0.000 0.000 0.274 89 L C -1.416 175.659 176.870 0.343 0.000 1.007 89 L CA -0.394 54.630 54.840 0.307 0.000 0.818 89 L CB 1.177 43.403 42.059 0.278 0.000 1.284 89 L HN 0.562 nan 8.230 nan 0.000 0.424 90 I N 3.899 124.618 120.570 0.249 0.000 2.533 90 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 90 I C -1.125 175.108 176.117 0.194 0.000 1.056 90 I CA -0.574 60.865 61.300 0.232 0.000 1.057 90 I CB 2.019 40.104 38.000 0.140 0.000 1.240 90 I HN 0.555 nan 8.210 nan 0.000 0.423 91 C N 5.153 124.576 119.300 0.206 0.000 2.265 91 C HA 0.317 4.776 4.460 -0.000 0.000 0.332 91 C C 0.664 175.753 174.990 0.164 0.000 1.248 91 C CA -0.523 58.604 59.018 0.182 0.000 1.727 91 C CB -0.478 27.372 27.740 0.182 0.000 2.348 91 C HN 0.770 nan 8.230 nan 0.000 0.519 92 N N 3.771 122.548 118.700 0.129 0.000 3.050 92 N HA 0.253 4.992 4.740 -0.000 0.000 0.289 92 N C 0.594 176.172 175.510 0.114 0.000 1.209 92 N CA 0.088 53.196 53.050 0.097 0.000 1.154 92 N CB 0.371 38.886 38.487 0.047 0.000 1.444 92 N HN 0.753 nan 8.380 nan 0.000 0.529 93 A N 1.609 124.520 122.820 0.152 0.000 2.579 93 A HA 0.070 4.389 4.320 -0.000 0.000 0.273 93 A C 0.719 178.360 177.584 0.094 0.000 1.363 93 A CA -0.380 51.738 52.037 0.134 0.000 0.953 93 A CB -0.414 18.674 19.000 0.146 0.000 1.034 93 A HN 0.560 nan 8.150 nan 0.000 0.536 94 D N 0.611 121.077 120.400 0.111 0.000 3.134 94 D HA 0.053 4.693 4.640 -0.000 0.000 0.248 94 D C 0.374 176.645 176.300 -0.047 0.000 1.273 94 D CA -0.219 53.822 54.000 0.068 0.000 0.904 94 D CB -0.287 40.618 40.800 0.175 0.000 1.089 94 D HN 0.541 nan 8.370 nan 0.000 0.478 95 E N 0.234 120.386 120.200 -0.079 0.000 2.238 95 E HA 0.084 4.434 4.350 -0.000 0.000 0.264 95 E C -0.423 176.140 176.600 -0.061 0.000 1.136 95 E CA 0.060 56.444 56.400 -0.027 0.000 0.929 95 E CB 0.278 30.033 29.700 0.092 0.000 1.010 95 E HN 0.152 nan 8.360 nan 0.000 0.440 96 S N 3.529 119.238 115.700 0.015 0.000 3.067 96 S HA 0.037 4.507 4.470 -0.000 0.000 0.253 96 S C -0.284 174.487 174.600 0.286 0.000 0.942 96 S CA -0.600 57.660 58.200 0.101 0.000 1.197 96 S CB 0.427 63.679 63.200 0.087 0.000 1.143 96 S HN 0.641 nan 8.310 nan 0.000 0.638 97 E N 3.133 123.485 120.200 0.253 0.000 2.130 97 E HA 0.298 4.648 4.350 -0.000 0.000 0.284 97 E C -2.822 173.864 176.600 0.144 0.000 1.018 97 E CA -2.508 54.113 56.400 0.369 0.000 0.817 97 E CB 0.687 30.610 29.700 0.371 0.000 1.078 97 E HN -0.018 nan 8.360 nan 0.000 0.396 98 P HA -0.035 nan 4.420 nan 0.000 0.261 98 P C 0.425 177.727 177.300 0.004 0.000 1.173 98 P CA 1.237 64.250 63.100 -0.146 0.000 0.760 98 P CB 0.553 31.973 31.700 -0.468 0.000 0.783 99 G N 1.718 110.575 108.800 0.094 0.000 2.176 99 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 99 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 99 G C 0.282 175.297 174.900 0.192 0.000 0.979 99 G CA 0.221 45.427 45.100 0.176 0.000 0.641 99 G HN 0.822 nan 8.290 nan 0.000 0.530 100 S N -0.029 115.776 115.700 0.175 0.000 2.456 100 S HA 0.749 5.219 4.470 -0.000 0.000 0.316 100 S C 0.067 174.779 174.600 0.185 0.000 1.089 100 S CA -0.041 58.190 58.200 0.051 0.000 1.101 100 S CB 0.507 63.746 63.200 0.065 0.000 0.995 100 S HN 1.322 nan 8.310 nan 0.000 0.468 101 F N 3.127 123.154 119.950 0.128 0.000 2.875 101 F HA 0.375 4.902 4.527 -0.000 0.000 0.334 101 F C 0.956 176.854 175.800 0.164 0.000 1.228 101 F CA -0.863 57.225 58.000 0.147 0.000 1.094 101 F CB -0.600 38.483 39.000 0.138 0.000 1.239 101 F HN 0.561 nan 8.300 nan 0.000 0.509 102 K N 0.115 120.517 120.400 0.003 0.000 2.025 102 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 102 K C 0.720 177.473 176.600 0.255 0.000 1.049 102 K CA 2.063 58.404 56.287 0.090 0.000 0.933 102 K CB -0.494 31.965 32.500 -0.068 0.000 0.714 102 K HN 0.089 nan 8.250 nan 0.000 0.438 103 D N 1.092 121.609 120.400 0.194 0.000 2.218 103 D HA -0.167 4.472 4.640 -0.000 0.000 0.204 103 D C 1.998 178.398 176.300 0.167 0.000 0.976 103 D CA 1.089 55.209 54.000 0.201 0.000 0.853 103 D CB -0.189 40.724 40.800 0.190 0.000 0.939 103 D HN 0.382 nan 8.370 nan 0.000 0.481 104 R N 0.183 120.737 120.500 0.090 0.000 2.082 104 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 104 R C 2.001 178.082 176.300 -0.365 0.000 1.136 104 R CA 1.445 57.347 56.100 -0.330 0.000 0.935 104 R CB -0.563 29.261 30.300 -0.793 0.000 0.842 104 R HN 0.147 nan 8.270 nan 0.000 0.430 105 Y N 0.353 120.659 120.300 0.011 0.000 2.373 105 Y HA 0.012 4.562 4.550 -0.000 0.000 0.293 105 Y C 2.119 177.910 175.900 -0.182 0.000 1.129 105 Y CA 0.737 58.774 58.100 -0.105 0.000 1.226 105 Y CB -0.138 38.268 38.460 -0.090 0.000 1.000 105 Y HN 0.087 nan 8.280 nan 0.000 0.549 106 I N -0.702 119.897 120.570 0.048 0.000 2.361 106 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 106 I C 1.913 178.030 176.117 -0.001 0.000 1.133 106 I CA 1.307 62.618 61.300 0.018 0.000 1.413 106 I CB -0.239 37.843 38.000 0.138 0.000 1.073 106 I HN 0.253 nan 8.210 nan 0.000 0.424 107 L N -0.046 121.172 121.223 -0.009 0.000 2.049 107 L HA -0.146 4.194 4.340 -0.000 0.000 0.203 107 L C 2.437 179.251 176.870 -0.093 0.000 1.074 107 L CA 1.230 56.049 54.840 -0.034 0.000 0.749 107 L CB -0.517 41.539 42.059 -0.006 0.000 0.907 107 L HN 0.149 nan 8.230 nan 0.000 0.439 108 E N -0.068 120.048 120.200 -0.140 0.000 2.160 108 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 108 E C 1.035 177.523 176.600 -0.187 0.000 0.991 108 E CA 1.375 57.657 56.400 -0.196 0.000 0.810 108 E CB 0.122 29.702 29.700 -0.200 0.000 0.742 108 E HN 0.493 nan 8.360 nan 0.000 0.466 109 D N -1.289 119.068 120.400 -0.070 0.000 2.469 109 D HA -0.017 4.623 4.640 -0.000 0.000 0.240 109 D C 0.676 177.048 176.300 0.121 0.000 1.087 109 D CA 0.428 54.450 54.000 0.036 0.000 0.876 109 D CB 1.279 42.091 40.800 0.020 0.000 1.160 109 D HN 0.091 nan 8.370 nan 0.000 0.497 110 V N -1.572 118.364 119.914 0.037 0.000 2.711 110 V HA 0.383 4.503 4.120 -0.000 0.000 0.335 110 V C -2.308 173.757 176.094 -0.048 0.000 1.235 110 V CA -1.189 61.138 62.300 0.044 0.000 1.250 110 V CB 1.289 33.150 31.823 0.064 0.000 1.469 110 V HN -0.245 nan 8.190 nan 0.000 0.646 111 P HA -0.151 nan 4.420 nan 0.000 0.216 111 P C 1.482 178.647 177.300 -0.224 0.000 1.150 111 P CA 1.821 64.835 63.100 -0.143 0.000 0.843 111 P CB -0.043 31.541 31.700 -0.193 0.000 0.787 112 H N -1.183 117.745 119.070 -0.237 0.000 2.422 112 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 112 H C 1.939 176.810 175.328 -0.762 0.000 1.098 112 H CA 1.046 56.822 56.048 -0.454 0.000 1.315 112 H CB -0.769 28.609 29.762 -0.639 0.000 1.382 112 H HN 0.081 nan 8.280 nan 0.000 0.523 113 L N 0.865 121.732 121.223 -0.593 0.000 2.012 113 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 113 L C 2.404 179.233 176.870 -0.069 0.000 1.073 113 L CA 1.304 55.989 54.840 -0.259 0.000 0.748 113 L CB -0.935 41.103 42.059 -0.035 0.000 0.891 113 L HN 0.186 nan 8.230 nan 0.000 0.431 114 L N -0.951 120.248 121.223 -0.040 0.000 1.994 114 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 114 L C 2.561 179.485 176.870 0.090 0.000 1.071 114 L CA 1.911 56.778 54.840 0.046 0.000 0.745 114 L CB -0.247 41.838 42.059 0.043 0.000 0.892 114 L HN 0.327 nan 8.230 nan 0.000 0.431 115 I N -0.033 120.582 120.570 0.076 0.000 2.151 115 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 115 I C 2.507 178.801 176.117 0.294 0.000 1.080 115 I CA 1.892 63.315 61.300 0.205 0.000 1.339 115 I CB -0.454 37.706 38.000 0.267 0.000 1.039 115 I HN 0.420 nan 8.210 nan 0.000 0.409 116 E N 1.099 121.397 120.200 0.164 0.000 2.118 116 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 116 E C 2.247 178.960 176.600 0.189 0.000 0.992 116 E CA 1.362 57.864 56.400 0.169 0.000 0.804 116 E CB -0.196 29.469 29.700 -0.059 0.000 0.741 116 E HN 0.519 nan 8.360 nan 0.000 0.458 117 G N 0.734 109.629 108.800 0.157 0.000 2.404 117 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 117 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 117 G C 1.550 176.561 174.900 0.184 0.000 1.174 117 G CA 0.921 46.119 45.100 0.163 0.000 0.780 117 G HN 0.205 nan 8.290 nan 0.000 0.537 118 M N 0.095 119.837 119.600 0.236 0.000 2.229 118 M HA 0.095 4.575 4.480 -0.000 0.000 0.264 118 M C 2.493 178.918 176.300 0.209 0.000 1.063 118 M CA 0.871 56.340 55.300 0.282 0.000 1.114 118 M CB -0.355 32.496 32.600 0.418 0.000 1.387 118 M HN 0.199 nan 8.290 nan 0.000 0.420 119 I N 0.484 121.248 120.570 0.324 0.000 2.142 119 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 119 I C 2.335 178.449 176.117 -0.007 0.000 1.078 119 I CA 1.424 62.841 61.300 0.195 0.000 1.343 119 I CB -0.603 37.673 38.000 0.461 0.000 1.046 119 I HN 0.282 nan 8.210 nan 0.000 0.405 120 L N 0.868 122.127 121.223 0.061 0.000 1.971 120 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 120 L C 2.914 179.733 176.870 -0.085 0.000 1.072 120 L CA 1.760 56.616 54.840 0.027 0.000 0.758 120 L CB -0.936 41.176 42.059 0.088 0.000 0.889 120 L HN 0.274 nan 8.230 nan 0.000 0.433 121 A N 0.162 122.902 122.820 -0.134 0.000 1.978 121 A HA -0.124 4.195 4.320 -0.000 0.000 0.220 121 A C 2.367 179.624 177.584 -0.545 0.000 1.170 121 A CA 1.771 53.508 52.037 -0.500 0.000 0.636 121 A CB -1.209 17.590 19.000 -0.335 0.000 0.810 121 A HN 0.504 nan 8.150 nan 0.000 0.448 122 G N -1.541 107.008 108.800 -0.419 0.000 2.414 122 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 122 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 122 G C 1.539 176.247 174.900 -0.319 0.000 1.188 122 G CA 1.186 45.996 45.100 -0.483 0.000 0.783 122 G HN 0.542 nan 8.290 nan 0.000 0.537 123 Y N 2.286 122.217 120.300 -0.615 0.000 2.151 123 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 123 Y C 2.903 178.487 175.900 -0.526 0.000 1.166 123 Y CA 1.294 58.791 58.100 -1.006 0.000 1.163 123 Y CB -0.593 37.236 38.460 -1.052 0.000 0.974 123 Y HN 0.255 nan 8.280 nan 0.000 0.511 124 A N 0.641 123.187 122.820 -0.456 0.000 1.940 124 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 124 A C 2.076 179.448 177.584 -0.353 0.000 1.176 124 A CA 2.118 53.915 52.037 -0.399 0.000 0.631 124 A CB -1.320 17.484 19.000 -0.327 0.000 0.814 124 A HN 0.720 nan 8.150 nan 0.000 0.446 125 I N -6.453 113.903 120.570 -0.357 0.000 4.025 125 I HA 0.471 4.641 4.170 -0.000 0.000 0.336 125 I C 0.285 176.391 176.117 -0.018 0.000 1.390 125 I CA -0.448 60.746 61.300 -0.176 0.000 1.099 125 I CB 0.362 38.236 38.000 -0.210 0.000 1.049 125 I HN 0.072 nan 8.210 nan 0.000 0.394 126 R N 1.268 121.690 120.500 -0.130 0.000 3.322 126 R HA -0.114 4.226 4.340 -0.000 0.000 0.266 126 R C -0.211 176.089 176.300 0.001 0.000 1.072 126 R CA 0.852 56.900 56.100 -0.087 0.000 0.715 126 R CB -2.366 27.799 30.300 -0.226 0.000 1.199 126 R HN 0.635 nan 8.270 nan 0.000 0.421 127 A N 0.064 122.952 122.820 0.113 0.000 2.273 127 A HA 0.463 4.783 4.320 -0.000 0.000 0.320 127 A C 1.343 179.080 177.584 0.255 0.000 1.358 127 A CA 0.071 52.214 52.037 0.176 0.000 0.910 127 A CB 0.668 19.777 19.000 0.182 0.000 1.159 127 A HN 0.410 nan 8.150 nan 0.000 0.526 128 T N -0.136 114.510 114.554 0.153 0.000 3.085 128 T HA 0.186 4.535 4.350 -0.000 0.000 0.263 128 T C 0.289 175.110 174.700 0.201 0.000 1.127 128 T CA 0.871 63.034 62.100 0.106 0.000 1.103 128 T CB -0.299 68.553 68.868 -0.027 0.000 0.921 128 T HN 0.456 nan 8.240 nan 0.000 0.510 129 V N 0.154 120.201 119.914 0.220 0.000 2.777 129 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 129 V C 0.126 176.373 176.094 0.253 0.000 1.112 129 V CA -0.635 61.720 62.300 0.091 0.000 0.917 129 V CB 1.854 33.714 31.823 0.061 0.000 1.018 129 V HN 0.534 nan 8.190 nan 0.000 0.426 130 G N 2.796 111.584 108.800 -0.020 0.000 2.481 130 G HA2 0.733 4.693 3.960 -0.000 0.000 0.315 130 G HA3 0.733 4.693 3.960 -0.000 0.000 0.315 130 G C -2.034 172.832 174.900 -0.056 0.000 1.231 130 G CA -0.457 44.740 45.100 0.162 0.000 0.968 130 G HN 0.449 nan 8.290 nan 0.000 0.482 131 Y N -0.442 120.005 120.300 0.246 0.000 2.485 131 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 131 Y C 0.264 176.276 175.900 0.187 0.000 0.998 131 Y CA -0.777 57.462 58.100 0.232 0.000 1.059 131 Y CB 2.533 41.148 38.460 0.260 0.000 1.234 131 Y HN 0.277 nan 8.280 nan 0.000 0.461 132 I N 2.892 123.658 120.570 0.325 0.000 2.382 132 I HA 0.171 4.340 4.170 -0.000 0.000 0.286 132 I C -1.351 174.926 176.117 0.266 0.000 1.002 132 I CA -0.862 60.586 61.300 0.248 0.000 1.135 132 I CB 1.209 39.304 38.000 0.159 0.000 1.288 132 I HN 0.546 nan 8.210 nan 0.000 0.448 133 Y N 7.997 128.369 120.300 0.121 0.000 2.454 133 Y HA 0.470 5.020 4.550 -0.000 0.000 0.345 133 Y C -0.161 175.773 175.900 0.057 0.000 0.970 133 Y CA -0.657 57.490 58.100 0.078 0.000 1.204 133 Y CB 0.913 39.365 38.460 -0.013 0.000 1.122 133 Y HN 0.351 nan 8.280 nan 0.000 0.514 134 V N 5.640 125.498 119.914 -0.094 0.000 2.513 134 V HA 0.600 4.720 4.120 -0.000 0.000 0.299 134 V C -0.365 175.612 176.094 -0.195 0.000 1.035 134 V CA -1.251 61.015 62.300 -0.056 0.000 0.889 134 V CB 1.381 33.218 31.823 0.023 0.000 0.988 134 V HN 0.823 nan 8.190 nan 0.000 0.440 135 R N 3.038 123.416 120.500 -0.202 0.000 2.640 135 R HA 0.296 4.636 4.340 -0.000 0.000 0.270 135 R C 0.919 177.123 176.300 -0.160 0.000 1.024 135 R CA 0.370 56.338 56.100 -0.220 0.000 1.085 135 R CB 0.360 30.464 30.300 -0.328 0.000 0.963 135 R HN 1.018 nan 8.270 nan 0.000 0.426 136 G N 1.727 110.461 108.800 -0.110 0.000 3.094 136 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.208 136 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.208 136 G C 0.347 175.240 174.900 -0.012 0.000 1.189 136 G CA -0.139 44.926 45.100 -0.058 0.000 0.856 136 G HN 0.783 nan 8.290 nan 0.000 0.510 137 E N -0.893 119.305 120.200 -0.003 0.000 2.447 137 E HA 0.154 4.504 4.350 -0.000 0.000 0.204 137 E C -0.154 176.564 176.600 0.198 0.000 0.977 137 E CA -0.281 56.158 56.400 0.065 0.000 0.950 137 E CB 0.260 29.990 29.700 0.050 0.000 0.975 137 E HN 0.292 nan 8.360 nan 0.000 0.496 138 Y N 1.442 121.717 120.300 -0.042 0.000 2.570 138 Y HA 0.152 4.702 4.550 -0.000 0.000 0.336 138 Y C 1.448 177.306 175.900 -0.070 0.000 1.284 138 Y CA -0.656 57.406 58.100 -0.063 0.000 1.761 138 Y CB -0.224 38.199 38.460 -0.063 0.000 1.724 138 Y HN -0.059 nan 8.280 nan 0.000 0.455 139 R N 1.939 122.474 120.500 0.059 0.000 2.075 139 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 139 R C 2.273 178.544 176.300 -0.048 0.000 1.140 139 R CA 2.063 58.161 56.100 -0.003 0.000 0.928 139 R CB -0.257 30.032 30.300 -0.018 0.000 0.834 139 R HN 0.504 nan 8.270 nan 0.000 0.429 140 R N -0.155 120.287 120.500 -0.097 0.000 2.097 140 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 140 R C 2.120 178.323 176.300 -0.162 0.000 1.135 140 R CA 2.238 58.246 56.100 -0.153 0.000 0.934 140 R CB -0.823 29.359 30.300 -0.197 0.000 0.846 140 R HN 0.366 nan 8.270 nan 0.000 0.431 141 A N 0.190 122.910 122.820 -0.165 0.000 1.986 141 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 141 A C 2.342 179.891 177.584 -0.058 0.000 1.171 141 A CA 1.980 53.941 52.037 -0.126 0.000 0.640 141 A CB -0.950 17.992 19.000 -0.096 0.000 0.811 141 A HN 0.611 nan 8.150 nan 0.000 0.451 142 A N -0.001 122.803 122.820 -0.026 0.000 1.855 142 A HA -0.133 4.186 4.320 -0.000 0.000 0.215 142 A C 1.796 179.354 177.584 -0.043 0.000 1.191 142 A CA 1.731 53.758 52.037 -0.017 0.000 0.613 142 A CB -0.587 18.409 19.000 -0.007 0.000 0.829 142 A HN 0.447 nan 8.150 nan 0.000 0.442 143 D N -0.324 120.038 120.400 -0.063 0.000 2.104 143 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 143 D C 2.161 178.407 176.300 -0.090 0.000 0.994 143 D CA 1.020 54.977 54.000 -0.071 0.000 0.830 143 D CB -0.336 40.413 40.800 -0.085 0.000 0.959 143 D HN 0.240 nan 8.370 nan 0.000 0.452 144 R N 0.314 120.730 120.500 -0.141 0.000 2.081 144 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 144 R C 2.594 178.830 176.300 -0.107 0.000 1.131 144 R CA 0.263 56.257 56.100 -0.176 0.000 0.960 144 R CB -0.956 29.182 30.300 -0.269 0.000 0.856 144 R HN 0.299 nan 8.270 nan 0.000 0.436 145 L N 0.652 121.824 121.223 -0.086 0.000 1.989 145 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 145 L C 2.478 179.317 176.870 -0.051 0.000 1.071 145 L CA 1.526 56.327 54.840 -0.066 0.000 0.749 145 L CB -0.351 41.690 42.059 -0.030 0.000 0.890 145 L HN 0.134 nan 8.230 nan 0.000 0.431 146 E N -0.441 119.741 120.200 -0.031 0.000 2.048 146 E HA -0.285 4.065 4.350 -0.000 0.000 0.202 146 E C 2.179 178.774 176.600 -0.007 0.000 1.021 146 E CA 1.520 57.911 56.400 -0.015 0.000 0.825 146 E CB -0.076 29.618 29.700 -0.010 0.000 0.756 146 E HN 0.255 nan 8.360 nan 0.000 0.454 147 Q N -0.200 119.599 119.800 -0.002 0.000 1.998 147 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 147 Q C 2.226 178.258 176.000 0.053 0.000 1.002 147 Q CA 2.040 57.865 55.803 0.037 0.000 0.858 147 Q CB -1.001 27.774 28.738 0.063 0.000 0.932 147 Q HN 0.403 nan 8.270 nan 0.000 0.416 148 A N 0.625 123.444 122.820 -0.001 0.000 1.948 148 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 148 A C 2.164 179.733 177.584 -0.024 0.000 1.177 148 A CA 1.646 53.613 52.037 -0.117 0.000 0.636 148 A CB -0.798 17.897 19.000 -0.508 0.000 0.815 148 A HN 0.432 nan 8.150 nan 0.000 0.449 149 I N -1.011 119.541 120.570 -0.030 0.000 2.394 149 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 149 I C 2.413 178.543 176.117 0.023 0.000 1.136 149 I CA 1.238 62.534 61.300 -0.005 0.000 1.425 149 I CB -0.285 37.690 38.000 -0.042 0.000 1.079 149 I HN 0.336 nan 8.210 nan 0.000 0.425 150 K N 0.882 121.303 120.400 0.035 0.000 2.007 150 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 150 K C 1.953 178.594 176.600 0.068 0.000 1.047 150 K CA 1.200 57.509 56.287 0.038 0.000 0.937 150 K CB -0.150 32.372 32.500 0.036 0.000 0.718 150 K HN 0.317 nan 8.250 nan 0.000 0.438 151 E N 0.865 121.138 120.200 0.121 0.000 2.065 151 E HA -0.239 4.110 4.350 -0.000 0.000 0.201 151 E C 2.040 178.733 176.600 0.154 0.000 1.016 151 E CA 1.508 58.001 56.400 0.156 0.000 0.818 151 E CB -0.205 29.647 29.700 0.254 0.000 0.749 151 E HN 0.330 nan 8.360 nan 0.000 0.453 152 A N 1.119 124.069 122.820 0.216 0.000 1.969 152 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 152 A C 2.076 179.699 177.584 0.065 0.000 1.169 152 A CA 1.257 53.401 52.037 0.179 0.000 0.635 152 A CB -0.370 18.765 19.000 0.225 0.000 0.810 152 A HN 0.066 nan 8.150 nan 0.000 0.445 153 R N -0.490 120.028 120.500 0.030 0.000 2.092 153 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 153 R C 2.269 178.537 176.300 -0.053 0.000 1.119 153 R CA 1.140 57.222 56.100 -0.031 0.000 0.970 153 R CB -0.333 29.947 30.300 -0.034 0.000 0.864 153 R HN 0.487 nan 8.270 nan 0.000 0.440 154 A N 1.594 124.399 122.820 -0.024 0.000 1.823 154 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 154 A C 1.683 179.209 177.584 -0.095 0.000 1.227 154 A CA 1.250 53.262 52.037 -0.042 0.000 0.616 154 A CB -0.561 18.435 19.000 -0.007 0.000 0.874 154 A HN 0.276 nan 8.150 nan 0.000 0.455 155 R N 0.050 120.499 120.500 -0.085 0.000 2.421 155 R HA -0.029 4.311 4.340 -0.000 0.000 0.208 155 R C 1.135 177.147 176.300 -0.480 0.000 1.103 155 R CA 0.865 56.849 56.100 -0.194 0.000 1.065 155 R CB -1.279 28.984 30.300 -0.061 0.000 0.839 155 R HN 1.236 nan 8.270 nan 0.000 0.480 156 G N 0.359 108.920 108.800 -0.399 0.000 2.132 156 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.234 156 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.234 156 G C 0.217 174.705 174.900 -0.686 0.000 0.989 156 G CA 0.032 44.842 45.100 -0.485 0.000 0.676 156 G HN 0.413 nan 8.290 nan 0.000 0.522 157 Y N -0.412 119.663 120.300 -0.375 0.000 2.546 157 Y HA 0.532 5.082 4.550 -0.000 0.000 0.287 157 Y C 1.558 177.340 175.900 -0.197 0.000 1.158 157 Y CA 0.428 58.256 58.100 -0.455 0.000 1.307 157 Y CB 0.419 38.436 38.460 -0.738 0.000 1.036 157 Y HN 0.306 nan 8.280 nan 0.000 0.532 158 L N -0.911 120.275 121.223 -0.061 0.000 2.431 158 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 158 L C 0.386 177.198 176.870 -0.096 0.000 0.978 158 L CA -0.387 54.433 54.840 -0.032 0.000 0.822 158 L CB 2.141 44.174 42.059 -0.044 0.000 1.310 158 L HN 0.274 nan 8.230 nan 0.000 0.409 159 G N 2.352 111.093 108.800 -0.098 0.000 2.445 159 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.212 159 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.212 159 G C 0.430 175.266 174.900 -0.106 0.000 1.217 159 G CA 0.182 45.212 45.100 -0.117 0.000 1.002 159 G HN 0.869 nan 8.290 nan 0.000 0.574 160 K N -0.804 119.539 120.400 -0.095 0.000 2.413 160 K HA -0.348 3.972 4.320 -0.000 0.000 0.205 160 K C 0.841 177.397 176.600 -0.073 0.000 0.830 160 K CA 2.612 58.852 56.287 -0.079 0.000 0.991 160 K CB -0.461 31.993 32.500 -0.076 0.000 1.171 160 K HN 1.006 nan 8.250 nan 0.000 0.553 161 N N 0.020 118.677 118.700 -0.071 0.000 3.153 161 N HA 0.174 4.914 4.740 -0.000 0.000 0.208 161 N C -1.296 174.202 175.510 -0.021 0.000 1.462 161 N CA -0.263 52.767 53.050 -0.034 0.000 0.754 161 N CB 0.635 39.110 38.487 -0.020 0.000 1.558 161 N HN 0.181 nan 8.380 nan 0.000 0.605 162 L N 2.406 123.642 121.223 0.022 0.000 2.559 162 L HA 0.010 4.350 4.340 -0.000 0.000 0.282 162 L C 0.640 177.626 176.870 0.194 0.000 1.232 162 L CA 0.551 55.426 54.840 0.057 0.000 0.885 162 L CB -0.378 41.885 42.059 0.341 0.000 1.131 162 L HN 0.517 nan 8.230 nan 0.000 0.498 163 F N 1.796 121.739 119.950 -0.011 0.000 3.097 163 F HA -0.284 4.243 4.527 -0.000 0.000 0.278 163 F C 1.606 177.398 175.800 -0.012 0.000 0.917 163 F CA 0.856 58.850 58.000 -0.009 0.000 0.962 163 F CB -2.188 36.824 39.000 0.021 0.000 0.964 163 F HN 0.860 nan 8.300 nan 0.000 0.668 164 G N -1.220 107.630 108.800 0.083 0.000 2.302 164 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.263 164 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.263 164 G C 0.498 175.445 174.900 0.079 0.000 0.995 164 G CA 0.726 45.860 45.100 0.057 0.000 0.622 164 G HN 0.827 nan 8.290 nan 0.000 0.538 165 T N 1.865 116.494 114.554 0.125 0.000 2.919 165 T HA 0.413 4.763 4.350 -0.000 0.000 0.302 165 T C 1.112 175.893 174.700 0.135 0.000 1.031 165 T CA 0.575 62.742 62.100 0.111 0.000 1.127 165 T CB 0.498 69.418 68.868 0.085 0.000 0.952 165 T HN 0.372 nan 8.240 nan 0.000 0.540 166 D N 3.925 124.400 120.400 0.125 0.000 2.644 166 D HA 0.023 4.663 4.640 -0.000 0.000 0.252 166 D C -0.192 176.232 176.300 0.206 0.000 1.254 166 D CA -0.161 53.914 54.000 0.126 0.000 0.884 166 D CB -0.877 39.979 40.800 0.094 0.000 1.034 166 D HN 0.329 nan 8.370 nan 0.000 0.473 167 F N 1.117 121.107 119.950 0.066 0.000 2.482 167 F HA 0.476 5.003 4.527 -0.000 0.000 0.331 167 F C -0.645 175.216 175.800 0.102 0.000 1.115 167 F CA -1.076 56.979 58.000 0.092 0.000 0.955 167 F CB 1.760 40.822 39.000 0.102 0.000 1.136 167 F HN -0.201 nan 8.300 nan 0.000 0.452 168 S N 5.799 121.137 115.700 -0.604 0.000 2.578 168 S HA 0.767 5.237 4.470 -0.000 0.000 0.301 168 S C -1.638 172.587 174.600 -0.626 0.000 1.091 168 S CA -0.601 57.325 58.200 -0.456 0.000 1.032 168 S CB 2.059 65.130 63.200 -0.215 0.000 1.064 168 S HN 0.571 nan 8.310 nan 0.000 0.508 169 F N 1.756 121.415 119.950 -0.485 0.000 2.749 169 F HA 0.415 4.942 4.527 -0.000 0.000 0.339 169 F C -1.687 174.006 175.800 -0.178 0.000 1.211 169 F CA -0.786 57.009 58.000 -0.342 0.000 1.099 169 F CB 1.236 40.076 39.000 -0.267 0.000 1.359 169 F HN 0.578 nan 8.300 nan 0.000 0.549 170 D N 3.760 123.802 120.400 -0.598 0.000 2.350 170 D HA 0.701 5.341 4.640 -0.000 0.000 0.238 170 D C -1.593 174.132 176.300 -0.958 0.000 0.989 170 D CA -0.202 53.409 54.000 -0.648 0.000 0.921 170 D CB 2.247 42.796 40.800 -0.418 0.000 1.297 170 D HN 0.393 nan 8.370 nan 0.000 0.490 171 L N 2.318 123.050 121.223 -0.818 0.000 2.354 171 L HA 0.443 4.782 4.340 -0.000 0.000 0.269 171 L C -0.513 175.886 176.870 -0.784 0.000 1.005 171 L CA -0.615 53.786 54.840 -0.730 0.000 0.819 171 L CB 1.864 43.688 42.059 -0.391 0.000 1.311 171 L HN 0.412 nan 8.230 nan 0.000 0.423 172 H N 1.501 120.432 119.070 -0.232 0.000 2.717 172 H HA 0.604 5.159 4.556 -0.000 0.000 0.366 172 H C -1.150 174.207 175.328 0.049 0.000 1.132 172 H CA -0.725 55.263 56.048 -0.102 0.000 1.180 172 H CB 2.371 32.056 29.762 -0.130 0.000 1.678 172 H HN 0.199 nan 8.280 nan 0.000 0.537 173 V N 2.383 122.410 119.914 0.188 0.000 2.370 173 V HA 0.095 4.215 4.120 -0.000 0.000 0.283 173 V C -0.242 175.960 176.094 0.180 0.000 1.023 173 V CA -0.443 61.957 62.300 0.166 0.000 0.857 173 V CB 1.025 32.893 31.823 0.076 0.000 0.985 173 V HN 0.737 nan 8.190 nan 0.000 0.443 174 H N 5.493 124.631 119.070 0.114 0.000 2.551 174 H HA 0.514 5.070 4.556 -0.000 0.000 0.321 174 H C 0.137 175.356 175.328 -0.182 0.000 1.028 174 H CA -0.712 55.355 56.048 0.031 0.000 1.215 174 H CB 0.587 30.421 29.762 0.120 0.000 1.414 174 H HN 0.566 nan 8.280 nan 0.000 0.480 175 R N 3.459 123.894 120.500 -0.109 0.000 2.390 175 R HA 0.254 4.594 4.340 -0.000 0.000 0.291 175 R C 0.521 176.703 176.300 -0.197 0.000 1.070 175 R CA -0.180 55.822 56.100 -0.164 0.000 1.014 175 R CB 1.316 31.545 30.300 -0.118 0.000 1.007 175 R HN 0.691 nan 8.270 nan 0.000 0.466 176 G N 0.421 108.975 108.800 -0.411 0.000 2.494 176 G HA2 0.412 4.371 3.960 -0.000 0.000 0.270 176 G HA3 0.412 4.371 3.960 -0.000 0.000 0.270 176 G C -0.236 174.622 174.900 -0.070 0.000 1.423 176 G CA -0.067 44.862 45.100 -0.285 0.000 1.055 176 G HN 0.607 nan 8.290 nan 0.000 0.536 177 A N -1.760 121.067 122.820 0.011 0.000 2.579 177 A HA 0.622 4.941 4.320 -0.000 0.000 0.254 177 A C 0.639 178.245 177.584 0.037 0.000 0.873 177 A CA 0.948 52.997 52.037 0.019 0.000 1.106 177 A CB -0.261 18.758 19.000 0.030 0.000 1.222 177 A HN 2.468 nan 8.150 nan 0.000 0.470 178 G N -0.326 108.500 108.800 0.043 0.000 2.846 178 G HA2 0.460 4.420 3.960 -0.000 0.000 0.254 178 G HA3 0.460 4.420 3.960 -0.000 0.000 0.254 178 G C -0.128 174.824 174.900 0.086 0.000 1.017 178 G CA -0.004 45.133 45.100 0.061 0.000 1.188 178 G HN 2.209 nan 8.290 nan 0.000 0.518 179 A N 1.953 124.832 122.820 0.100 0.000 2.538 179 A HA 0.638 4.958 4.320 -0.000 0.000 0.293 179 A C 0.210 177.867 177.584 0.122 0.000 1.065 179 A CA 0.636 52.734 52.037 0.102 0.000 0.936 179 A CB -0.031 19.009 19.000 0.068 0.000 1.481 179 A HN 1.780 nan 8.150 nan 0.000 0.394 180 Y N 3.197 123.507 120.300 0.017 0.000 2.132 180 Y HA -0.316 4.233 4.550 -0.000 0.000 0.280 180 Y C 1.678 177.594 175.900 0.026 0.000 1.193 180 Y CA 2.964 61.089 58.100 0.042 0.000 1.157 180 Y CB -0.032 38.434 38.460 0.011 0.000 0.966 180 Y HN 0.712 nan 8.280 nan 0.000 0.511 181 I N 0.216 120.877 120.570 0.151 0.000 2.423 181 I HA -0.314 3.855 4.170 -0.000 0.000 0.254 181 I C 1.993 178.051 176.117 -0.098 0.000 1.151 181 I CA 1.231 62.559 61.300 0.047 0.000 1.421 181 I CB -0.929 37.114 38.000 0.073 0.000 1.079 181 I HN 0.458 nan 8.210 nan 0.000 0.431 182 C N 1.178 120.419 119.300 -0.098 0.000 2.421 182 C HA -0.002 4.458 4.460 -0.000 0.000 0.296 182 C C 2.585 177.403 174.990 -0.287 0.000 1.470 182 C CA 0.757 59.658 59.018 -0.194 0.000 1.779 182 C CB -2.389 25.299 27.740 -0.085 0.000 1.715 182 C HN 0.733 nan 8.230 nan 0.000 0.564 183 G N -0.625 108.025 108.800 -0.251 0.000 2.777 183 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.211 183 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.211 183 G C 0.645 175.421 174.900 -0.207 0.000 1.149 183 G CA 0.062 45.014 45.100 -0.246 0.000 0.785 183 G HN 0.500 nan 8.290 nan 0.000 0.536 184 E N 1.451 121.536 120.200 -0.192 0.000 2.351 184 E HA 0.010 4.360 4.350 -0.000 0.000 0.266 184 E C 1.539 178.042 176.600 -0.162 0.000 1.031 184 E CA -0.093 56.223 56.400 -0.140 0.000 0.911 184 E CB 0.686 30.318 29.700 -0.114 0.000 0.986 184 E HN 0.677 nan 8.360 nan 0.000 0.446 185 E N 2.846 122.969 120.200 -0.128 0.000 2.086 185 E HA -0.306 4.044 4.350 -0.000 0.000 0.205 185 E C 1.477 177.976 176.600 -0.168 0.000 1.027 185 E CA 1.965 58.286 56.400 -0.131 0.000 0.830 185 E CB -0.427 29.227 29.700 -0.076 0.000 0.751 185 E HN 0.432 nan 8.360 nan 0.000 0.456 186 T N -0.419 114.040 114.554 -0.157 0.000 2.881 186 T HA -0.020 4.329 4.350 -0.000 0.000 0.270 186 T C 1.766 176.351 174.700 -0.192 0.000 1.068 186 T CA 1.355 63.351 62.100 -0.173 0.000 1.131 186 T CB -0.300 68.460 68.868 -0.181 0.000 0.871 186 T HN 0.417 nan 8.240 nan 0.000 0.479 187 A N 0.976 123.681 122.820 -0.192 0.000 1.872 187 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 187 A C 2.270 179.686 177.584 -0.279 0.000 1.187 187 A CA 1.165 53.086 52.037 -0.193 0.000 0.614 187 A CB -0.987 17.919 19.000 -0.157 0.000 0.826 187 A HN 0.546 nan 8.150 nan 0.000 0.442 188 L N -0.608 120.397 121.223 -0.362 0.000 2.010 188 L HA -0.330 4.010 4.340 -0.000 0.000 0.219 188 L C 2.767 179.330 176.870 -0.512 0.000 1.077 188 L CA 2.357 56.851 54.840 -0.578 0.000 0.773 188 L CB -0.286 41.441 42.059 -0.554 0.000 0.892 188 L HN 0.479 nan 8.230 nan 0.000 0.436 189 M N -0.811 118.551 119.600 -0.396 0.000 2.106 189 M HA -0.260 4.220 4.480 -0.000 0.000 0.259 189 M C 1.865 177.907 176.300 -0.430 0.000 1.068 189 M CA 1.925 56.967 55.300 -0.429 0.000 1.100 189 M CB -0.683 31.704 32.600 -0.356 0.000 1.351 189 M HN 0.341 nan 8.290 nan 0.000 0.404 190 N N 0.018 118.528 118.700 -0.317 0.000 2.188 190 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 190 N C 1.849 177.226 175.510 -0.220 0.000 1.018 190 N CA 1.432 54.333 53.050 -0.248 0.000 0.858 190 N CB -0.420 37.968 38.487 -0.165 0.000 0.989 190 N HN 0.243 nan 8.380 nan 0.000 0.426 191 S N 0.580 116.141 115.700 -0.232 0.000 2.348 191 S HA -0.021 4.449 4.470 -0.000 0.000 0.221 191 S C 1.894 176.409 174.600 -0.140 0.000 1.033 191 S CA 0.770 58.887 58.200 -0.138 0.000 1.010 191 S CB -0.421 62.706 63.200 -0.121 0.000 0.891 191 S HN 0.374 nan 8.310 nan 0.000 0.442 192 L N 1.254 122.288 121.223 -0.314 0.000 2.046 192 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 192 L C 2.419 179.095 176.870 -0.324 0.000 1.077 192 L CA 2.207 56.727 54.840 -0.533 0.000 0.747 192 L CB -0.534 41.151 42.059 -0.623 0.000 0.896 192 L HN 0.437 nan 8.230 nan 0.000 0.432 193 E N -0.389 119.552 120.200 -0.432 0.000 2.401 193 E HA -0.113 4.237 4.350 -0.000 0.000 0.199 193 E C 1.189 177.754 176.600 -0.058 0.000 1.023 193 E CA 0.752 56.899 56.400 -0.421 0.000 0.859 193 E CB -0.045 29.282 29.700 -0.622 0.000 0.780 193 E HN 0.739 nan 8.360 nan 0.000 0.523 194 G N -0.401 108.384 108.800 -0.026 0.000 2.154 194 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.186 194 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.186 194 G C -0.011 174.899 174.900 0.017 0.000 1.000 194 G CA 0.172 45.302 45.100 0.049 0.000 0.664 194 G HN 0.157 nan 8.290 nan 0.000 0.513 195 L N -0.648 120.560 121.223 -0.026 0.000 2.347 195 L HA 0.715 5.055 4.340 -0.000 0.000 0.268 195 L C 1.163 178.018 176.870 -0.026 0.000 1.019 195 L CA -1.506 53.318 54.840 -0.027 0.000 0.806 195 L CB 0.614 42.644 42.059 -0.049 0.000 1.339 195 L HN -0.023 nan 8.230 nan 0.000 0.463 196 R N 0.323 120.810 120.500 -0.023 0.000 2.590 196 R HA 0.219 4.559 4.340 -0.000 0.000 0.274 196 R C 0.186 176.465 176.300 -0.035 0.000 1.061 196 R CA -0.132 55.955 56.100 -0.021 0.000 1.081 196 R CB 0.484 30.773 30.300 -0.018 0.000 0.984 196 R HN 0.739 nan 8.270 nan 0.000 0.448 197 A N 3.797 126.597 122.820 -0.032 0.000 2.711 197 A HA 0.001 4.321 4.320 -0.000 0.000 0.242 197 A C -0.255 177.302 177.584 -0.045 0.000 1.607 197 A CA -0.076 51.931 52.037 -0.051 0.000 1.370 197 A CB -1.014 17.963 19.000 -0.037 0.000 0.934 197 A HN 0.762 nan 8.150 nan 0.000 0.628 198 N N 1.927 120.607 118.700 -0.033 0.000 2.518 198 N HA 0.345 5.085 4.740 -0.000 0.000 0.283 198 N C -2.644 172.864 175.510 -0.004 0.000 1.119 198 N CA -1.377 51.675 53.050 0.004 0.000 0.983 198 N CB 1.206 39.709 38.487 0.026 0.000 1.139 198 N HN 0.272 nan 8.380 nan 0.000 0.465 199 P HA 0.096 nan 4.420 nan 0.000 0.272 199 P C -0.786 176.506 177.300 -0.013 0.000 1.230 199 P CA 0.070 63.128 63.100 -0.070 0.000 0.788 199 P CB 1.099 32.708 31.700 -0.152 0.000 0.949 200 R N 0.392 120.818 120.500 -0.124 0.000 2.691 200 R HA 0.503 4.842 4.340 -0.000 0.000 0.259 200 R C -0.157 176.076 176.300 -0.111 0.000 1.048 200 R CA -1.256 54.821 56.100 -0.040 0.000 1.086 200 R CB 0.133 30.379 30.300 -0.089 0.000 1.166 200 R HN 0.317 nan 8.270 nan 0.000 0.526 201 L N 1.964 123.235 121.223 0.080 0.000 2.500 201 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 201 L C 0.598 177.354 176.870 -0.190 0.000 1.149 201 L CA 0.875 55.750 54.840 0.059 0.000 0.897 201 L CB 0.345 42.458 42.059 0.089 0.000 1.178 201 L HN 0.521 nan 8.230 nan 0.000 0.473 202 K N 4.699 124.896 120.400 -0.338 0.000 2.459 202 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 202 K C -0.944 175.151 176.600 -0.841 0.000 1.030 202 K CA 0.183 56.105 56.287 -0.609 0.000 1.026 202 K CB -0.320 31.810 32.500 -0.618 0.000 0.809 202 K HN 0.544 nan 8.250 nan 0.000 0.504 203 P HA -0.158 nan 4.420 nan 0.000 0.217 203 P C -2.098 175.028 177.300 -0.289 0.000 1.151 203 P CA 1.250 64.162 63.100 -0.314 0.000 0.849 203 P CB -0.748 30.873 31.700 -0.132 0.000 0.787 204 P HA 0.195 nan 4.420 nan 0.000 0.270 204 P C -0.547 176.654 177.300 -0.166 0.000 1.551 204 P CA -0.564 62.454 63.100 -0.137 0.000 1.049 204 P CB 0.048 31.702 31.700 -0.077 0.000 1.397 205 F N 5.279 125.186 119.950 -0.071 0.000 2.539 205 F HA 0.085 4.612 4.527 -0.000 0.000 0.340 205 F C -0.306 175.447 175.800 -0.078 0.000 1.185 205 F CA -1.287 56.657 58.000 -0.093 0.000 1.333 205 F CB -0.068 38.857 39.000 -0.125 0.000 1.152 205 F HN 0.279 nan 8.300 nan 0.000 0.602 206 P HA -0.184 nan 4.420 nan 0.000 0.217 206 P C 1.099 178.437 177.300 0.064 0.000 1.150 206 P CA 1.952 65.086 63.100 0.057 0.000 0.832 206 P CB -0.159 31.563 31.700 0.036 0.000 0.787 207 A N 0.104 122.972 122.820 0.082 0.000 1.978 207 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 207 A C 2.015 179.617 177.584 0.029 0.000 1.170 207 A CA 1.860 53.929 52.037 0.052 0.000 0.636 207 A CB -1.068 17.961 19.000 0.049 0.000 0.810 207 A HN 0.252 nan 8.150 nan 0.000 0.448 208 Q N -1.788 118.043 119.800 0.052 0.000 2.281 208 Q HA 0.336 4.676 4.340 -0.000 0.000 0.215 208 Q C 0.106 176.130 176.000 0.041 0.000 0.867 208 Q CA 0.589 56.414 55.803 0.038 0.000 0.940 208 Q CB 0.958 29.727 28.738 0.051 0.000 1.111 208 Q HN 0.313 nan 8.270 nan 0.000 0.513 209 S N -0.247 115.479 115.700 0.043 0.000 2.417 209 S HA 0.559 5.028 4.470 -0.000 0.000 0.189 209 S C -0.344 174.260 174.600 0.006 0.000 1.005 209 S CA -0.318 57.903 58.200 0.034 0.000 1.116 209 S CB -0.032 63.184 63.200 0.027 0.000 1.343 209 S HN 0.370 nan 8.310 nan 0.000 0.406 210 G N 2.120 110.925 108.800 0.009 0.000 3.345 210 G HA2 0.442 4.402 3.960 -0.000 0.000 0.202 210 G HA3 0.442 4.402 3.960 -0.000 0.000 0.202 210 G C -0.339 174.487 174.900 -0.122 0.000 1.740 210 G CA -0.439 44.629 45.100 -0.053 0.000 0.806 210 G HN 0.497 nan 8.290 nan 0.000 0.718 211 L N 1.731 122.840 121.223 -0.189 0.000 2.698 211 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 211 L C 0.123 176.874 176.870 -0.198 0.000 1.154 211 L CA -0.083 54.470 54.840 -0.478 0.000 0.964 211 L CB -1.377 40.269 42.059 -0.687 0.000 1.272 211 L HN 0.559 nan 8.230 nan 0.000 0.483 212 W N 4.749 125.955 121.300 -0.156 0.000 4.849 212 W HA -0.250 4.409 4.660 -0.000 0.000 0.358 212 W C 1.287 177.810 176.519 0.007 0.000 1.331 212 W CA 0.807 58.109 57.345 -0.072 0.000 0.844 212 W CB -2.105 27.314 29.460 -0.069 0.000 2.434 212 W HN 0.941 nan 8.180 nan 0.000 1.458 213 G N -1.183 107.697 108.800 0.133 0.000 2.195 213 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 213 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 213 G C 0.489 175.476 174.900 0.145 0.000 0.984 213 G CA 0.570 45.741 45.100 0.118 0.000 0.633 213 G HN 0.099 nan 8.290 nan 0.000 0.525 214 K N 0.959 121.494 120.400 0.226 0.000 2.118 214 K HA 0.472 4.792 4.320 -0.000 0.000 0.267 214 K C -2.714 174.002 176.600 0.193 0.000 0.991 214 K CA -2.327 54.119 56.287 0.264 0.000 0.916 214 K CB 1.062 33.844 32.500 0.469 0.000 1.041 214 K HN -0.029 nan 8.250 nan 0.000 0.455 215 P HA -0.048 nan 4.420 nan 0.000 0.256 215 P C -0.280 177.021 177.300 0.002 0.000 1.189 215 P CA 0.535 63.603 63.100 -0.053 0.000 0.808 215 P CB 0.017 31.526 31.700 -0.318 0.000 0.793 216 T N 0.275 114.874 114.554 0.074 0.000 2.930 216 T HA 0.695 5.045 4.350 -0.000 0.000 0.290 216 T C -0.551 174.200 174.700 0.085 0.000 1.052 216 T CA -0.665 61.514 62.100 0.133 0.000 1.017 216 T CB 1.827 70.798 68.868 0.172 0.000 1.137 216 T HN 0.102 nan 8.240 nan 0.000 0.511 217 T N 1.089 115.706 114.554 0.105 0.000 2.900 217 T HA 0.688 5.038 4.350 -0.000 0.000 0.295 217 T C -1.230 173.541 174.700 0.119 0.000 1.044 217 T CA -0.802 61.361 62.100 0.104 0.000 0.995 217 T CB 0.658 69.582 68.868 0.092 0.000 1.072 217 T HN 0.652 nan 8.240 nan 0.000 0.473 218 I N 3.743 124.387 120.570 0.123 0.000 2.447 218 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 218 I C -0.631 175.579 176.117 0.154 0.000 1.023 218 I CA -0.889 60.479 61.300 0.114 0.000 1.083 218 I CB 2.065 40.093 38.000 0.047 0.000 1.245 218 I HN 0.519 nan 8.210 nan 0.000 0.434 219 N N 3.810 122.619 118.700 0.183 0.000 2.262 219 N HA 0.303 5.042 4.740 -0.000 0.000 0.295 219 N C -0.908 174.703 175.510 0.168 0.000 1.161 219 N CA -0.864 52.312 53.050 0.209 0.000 0.767 219 N CB 1.823 40.500 38.487 0.317 0.000 1.499 219 N HN 0.566 nan 8.380 nan 0.000 0.476 220 N N 0.616 119.408 118.700 0.153 0.000 2.513 220 N HA 0.098 4.837 4.740 -0.000 0.000 0.274 220 N C 1.031 176.629 175.510 0.146 0.000 1.189 220 N CA -0.267 52.862 53.050 0.131 0.000 0.975 220 N CB 1.037 39.591 38.487 0.112 0.000 1.157 220 N HN 0.199 nan 8.380 nan 0.000 0.465 221 V N 2.854 122.851 119.914 0.138 0.000 2.236 221 V HA -0.299 3.821 4.120 -0.000 0.000 0.255 221 V C 2.417 178.598 176.094 0.145 0.000 1.068 221 V CA 2.193 64.579 62.300 0.143 0.000 1.044 221 V CB -0.758 31.150 31.823 0.142 0.000 0.653 221 V HN 0.802 nan 8.190 nan 0.000 0.448 222 E N -0.812 119.469 120.200 0.135 0.000 2.118 222 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 222 E C 2.204 178.886 176.600 0.135 0.000 0.992 222 E CA 1.831 58.309 56.400 0.131 0.000 0.804 222 E CB -0.107 29.650 29.700 0.096 0.000 0.741 222 E HN 0.728 nan 8.360 nan 0.000 0.458 223 T N 1.436 116.074 114.554 0.140 0.000 2.674 223 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 223 T C 1.936 176.736 174.700 0.168 0.000 1.039 223 T CA 1.066 63.253 62.100 0.146 0.000 1.150 223 T CB -0.211 68.754 68.868 0.161 0.000 0.864 223 T HN 0.161 nan 8.240 nan 0.000 0.427 224 L N 0.630 121.972 121.223 0.199 0.000 2.141 224 L HA -0.027 4.312 4.340 -0.000 0.000 0.209 224 L C 2.954 179.931 176.870 0.178 0.000 1.094 224 L CA 0.969 55.944 54.840 0.225 0.000 0.763 224 L CB -0.579 41.613 42.059 0.221 0.000 0.908 224 L HN 0.260 nan 8.230 nan 0.000 0.437 225 A N -1.150 121.763 122.820 0.154 0.000 1.968 225 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 225 A C 2.445 180.108 177.584 0.131 0.000 1.169 225 A CA 1.503 53.622 52.037 0.137 0.000 0.638 225 A CB -0.355 18.728 19.000 0.139 0.000 0.812 225 A HN 0.304 nan 8.150 nan 0.000 0.446 226 S N -0.403 115.373 115.700 0.127 0.000 2.474 226 S HA -0.067 4.402 4.470 -0.000 0.000 0.235 226 S C 1.672 176.284 174.600 0.020 0.000 0.997 226 S CA 1.081 59.342 58.200 0.102 0.000 0.949 226 S CB -0.216 63.049 63.200 0.107 0.000 0.766 226 S HN 0.354 nan 8.310 nan 0.000 0.517 227 V N 0.826 120.776 119.914 0.060 0.000 2.626 227 V HA -0.076 4.043 4.120 -0.000 0.000 0.252 227 V C 2.147 178.275 176.094 0.057 0.000 1.067 227 V CA 1.016 63.352 62.300 0.059 0.000 1.081 227 V CB -0.530 31.420 31.823 0.212 0.000 0.686 227 V HN 0.329 nan 8.190 nan 0.000 0.468 228 V N 1.093 121.052 119.914 0.075 0.000 2.270 228 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 228 V C 0.301 176.408 176.094 0.022 0.000 1.043 228 V CA 2.558 64.894 62.300 0.061 0.000 1.014 228 V CB -1.404 30.471 31.823 0.087 0.000 0.645 228 V HN 0.529 nan 8.190 nan 0.000 0.447 229 P HA -0.097 nan 4.420 nan 0.000 0.221 229 P C 1.816 179.119 177.300 0.005 0.000 1.150 229 P CA 1.430 64.516 63.100 -0.022 0.000 0.800 229 P CB 0.031 31.761 31.700 0.049 0.000 0.787 230 I N -0.981 119.596 120.570 0.013 0.000 2.315 230 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 230 I C 2.249 178.365 176.117 -0.002 0.000 1.117 230 I CA 1.245 62.532 61.300 -0.022 0.000 1.404 230 I CB -0.434 37.417 38.000 -0.248 0.000 1.071 230 I HN -0.109 nan 8.210 nan 0.000 0.419 231 M N -0.300 119.296 119.600 -0.007 0.000 2.419 231 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 231 M C 1.878 178.166 176.300 -0.020 0.000 1.082 231 M CA 1.221 56.521 55.300 0.001 0.000 1.119 231 M CB -1.032 31.578 32.600 0.017 0.000 1.398 231 M HN 0.239 nan 8.290 nan 0.000 0.453 232 E N 1.021 121.194 120.200 -0.044 0.000 2.022 232 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 232 E C 0.337 176.878 176.600 -0.098 0.000 0.969 232 E CA 0.185 56.535 56.400 -0.083 0.000 0.834 232 E CB 0.267 29.894 29.700 -0.122 0.000 0.798 232 E HN 0.365 nan 8.360 nan 0.000 0.467 233 R N 0.980 121.380 120.500 -0.167 0.000 2.202 233 R HA 0.385 4.725 4.340 -0.000 0.000 0.334 233 R C 0.320 176.650 176.300 0.050 0.000 1.036 233 R CA -0.102 55.908 56.100 -0.149 0.000 0.878 233 R CB 0.739 30.771 30.300 -0.447 0.000 1.067 233 R HN 0.172 nan 8.270 nan 0.000 0.457 234 G N 2.070 110.922 108.800 0.086 0.000 2.863 234 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.225 234 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.225 234 G C 1.118 176.150 174.900 0.219 0.000 1.152 234 G CA 0.156 45.334 45.100 0.130 0.000 0.857 234 G HN 0.840 nan 8.290 nan 0.000 0.527 235 A N 0.548 123.459 122.820 0.153 0.000 2.042 235 A HA -0.137 4.183 4.320 -0.000 0.000 0.222 235 A C 2.019 179.741 177.584 0.229 0.000 1.167 235 A CA 2.222 54.364 52.037 0.175 0.000 0.649 235 A CB -0.245 18.809 19.000 0.092 0.000 0.809 235 A HN 0.706 nan 8.150 nan 0.000 0.457 236 D N -1.789 118.724 120.400 0.188 0.000 2.178 236 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 236 D C 1.577 177.988 176.300 0.185 0.000 0.974 236 D CA 1.230 55.320 54.000 0.150 0.000 0.841 236 D CB -0.298 40.572 40.800 0.116 0.000 0.953 236 D HN 0.849 nan 8.370 nan 0.000 0.478 237 W N 1.068 122.427 121.300 0.097 0.000 2.381 237 W HA -0.178 4.482 4.660 -0.000 0.000 0.301 237 W C 2.003 178.609 176.519 0.145 0.000 1.205 237 W CA 0.703 58.109 57.345 0.101 0.000 1.285 237 W CB -0.571 28.945 29.460 0.093 0.000 1.133 237 W HN -0.164 nan 8.180 nan 0.000 0.521 238 F N 1.553 121.523 119.950 0.033 0.000 2.095 238 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 238 F C 2.348 177.996 175.800 -0.254 0.000 1.104 238 F CA 2.781 60.661 58.000 -0.201 0.000 1.232 238 F CB -1.073 37.964 39.000 0.061 0.000 0.987 238 F HN -0.059 nan 8.300 nan 0.000 0.475 239 A N -0.746 122.046 122.820 -0.047 0.000 2.067 239 A HA -0.206 4.113 4.320 -0.000 0.000 0.219 239 A C 2.019 179.492 177.584 -0.186 0.000 1.158 239 A CA 1.172 53.135 52.037 -0.124 0.000 0.661 239 A CB -0.923 18.078 19.000 0.002 0.000 0.801 239 A HN 0.587 nan 8.150 nan 0.000 0.452 240 Q N -1.149 118.529 119.800 -0.204 0.000 2.491 240 Q HA 0.215 4.555 4.340 -0.000 0.000 0.214 240 Q C -0.033 175.812 176.000 -0.259 0.000 0.970 240 Q CA 0.094 55.783 55.803 -0.189 0.000 0.960 240 Q CB -0.224 28.427 28.738 -0.145 0.000 0.996 240 Q HN 0.644 nan 8.270 nan 0.000 0.524 241 M N -0.375 119.017 119.600 -0.347 0.000 2.267 241 M HA 0.484 4.964 4.480 -0.000 0.000 0.289 241 M C -0.547 175.538 176.300 -0.358 0.000 1.043 241 M CA 0.012 55.087 55.300 -0.375 0.000 0.928 241 M CB 1.994 34.280 32.600 -0.523 0.000 1.613 241 M HN 0.242 nan 8.290 nan 0.000 0.450 242 G N 1.856 110.487 108.800 -0.282 0.000 2.409 242 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.421 242 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.421 242 G C -0.756 174.034 174.900 -0.184 0.000 1.259 242 G CA -0.531 44.418 45.100 -0.252 0.000 1.011 242 G HN 0.687 nan 8.290 nan 0.000 0.497 243 T N -0.659 113.804 114.554 -0.151 0.000 2.867 243 T HA 0.498 4.848 4.350 -0.000 0.000 0.286 243 T C 1.483 176.151 174.700 -0.054 0.000 1.022 243 T CA 0.403 62.454 62.100 -0.081 0.000 0.933 243 T CB 1.313 70.168 68.868 -0.022 0.000 1.280 243 T HN 0.720 nan 8.240 nan 0.000 0.566 244 E N -0.417 119.781 120.200 -0.003 0.000 2.274 244 E HA -0.085 4.264 4.350 -0.000 0.000 0.194 244 E C 1.441 178.033 176.600 -0.012 0.000 0.996 244 E CA 0.952 57.346 56.400 -0.010 0.000 0.840 244 E CB 0.134 29.838 29.700 0.006 0.000 0.772 244 E HN 0.488 nan 8.360 nan 0.000 0.491 245 Q N -0.974 118.827 119.800 0.002 0.000 2.140 245 Q HA 0.193 4.533 4.340 -0.000 0.000 0.227 245 Q C -0.526 175.481 176.000 0.011 0.000 0.798 245 Q CA -0.108 55.701 55.803 0.010 0.000 0.987 245 Q CB 1.641 30.397 28.738 0.031 0.000 1.161 245 Q HN -0.060 nan 8.270 nan 0.000 0.480 246 S N 1.648 117.323 115.700 -0.041 0.000 2.252 246 S HA 0.294 4.764 4.470 -0.000 0.000 0.180 246 S C -0.524 173.949 174.600 -0.212 0.000 1.534 246 S CA -0.595 57.524 58.200 -0.135 0.000 1.141 246 S CB 0.350 63.440 63.200 -0.183 0.000 1.122 246 S HN 0.026 nan 8.310 nan 0.000 0.475 247 K N 1.790 122.070 120.400 -0.201 0.000 2.174 247 K HA 0.741 5.061 4.320 -0.000 0.000 0.275 247 K C 0.822 177.039 176.600 -0.637 0.000 1.015 247 K CA 0.017 56.096 56.287 -0.348 0.000 0.933 247 K CB 1.145 33.508 32.500 -0.228 0.000 1.025 247 K HN 0.723 nan 8.250 nan 0.000 0.463 248 G N 1.094 109.291 108.800 -1.006 0.000 2.422 248 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.607 248 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.607 248 G C -0.740 173.805 174.900 -0.592 0.000 1.270 248 G CA -0.554 43.669 45.100 -1.462 0.000 0.992 248 G HN 0.535 nan 8.290 nan 0.000 0.499 249 M N -0.217 119.220 119.600 -0.271 0.000 2.300 249 M HA 0.904 5.384 4.480 -0.000 0.000 0.348 249 M C -0.615 175.661 176.300 -0.040 0.000 1.151 249 M CA -0.784 54.489 55.300 -0.045 0.000 1.046 249 M CB 1.552 34.270 32.600 0.197 0.000 1.647 249 M HN 0.697 nan 8.290 nan 0.000 0.451 250 K N 3.018 123.349 120.400 -0.115 0.000 2.259 250 K HA 0.655 4.975 4.320 -0.000 0.000 0.249 250 K C -1.766 174.642 176.600 -0.320 0.000 0.942 250 K CA -0.552 55.541 56.287 -0.325 0.000 0.816 250 K CB 1.476 33.525 32.500 -0.752 0.000 1.155 250 K HN 0.770 nan 8.250 nan 0.000 0.428 251 L N 5.210 126.232 121.223 -0.335 0.000 2.268 251 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 251 L C -0.951 175.680 176.870 -0.397 0.000 1.064 251 L CA 0.075 54.728 54.840 -0.312 0.000 0.824 251 L CB -0.284 41.595 42.059 -0.300 0.000 1.202 251 L HN 0.552 nan 8.230 nan 0.000 0.433 252 Y N 2.645 122.818 120.300 -0.212 0.000 2.320 252 Y HA 0.573 5.123 4.550 -0.000 0.000 0.324 252 Y C 0.472 176.268 175.900 -0.173 0.000 1.190 252 Y CA -0.571 57.415 58.100 -0.191 0.000 1.215 252 Y CB 1.203 39.540 38.460 -0.205 0.000 1.221 252 Y HN 0.506 nan 8.280 nan 0.000 0.486 253 Q N 3.783 123.555 119.800 -0.048 0.000 2.331 253 Q HA 0.558 4.898 4.340 -0.000 0.000 0.272 253 Q C -1.684 174.323 176.000 0.013 0.000 1.062 253 Q CA -0.801 54.916 55.803 -0.143 0.000 0.806 253 Q CB 3.024 31.279 28.738 -0.806 0.000 1.312 253 Q HN 0.881 nan 8.270 nan 0.000 0.431 254 I N 1.394 122.090 120.570 0.210 0.000 2.569 254 I HA 0.653 4.823 4.170 -0.000 0.000 0.296 254 I C -1.168 175.143 176.117 0.324 0.000 1.028 254 I CA -0.433 60.998 61.300 0.219 0.000 1.082 254 I CB 2.095 40.189 38.000 0.156 0.000 1.264 254 I HN 0.954 nan 8.210 nan 0.000 0.429 255 S N 4.333 120.184 115.700 0.252 0.000 2.651 255 S HA 1.017 5.487 4.470 -0.000 0.000 0.279 255 S C -0.236 174.436 174.600 0.119 0.000 1.148 255 S CA -0.215 58.120 58.200 0.225 0.000 0.837 255 S CB 1.407 64.787 63.200 0.299 0.000 1.138 255 S HN 1.549 nan 8.310 nan 0.000 0.478 256 G N 0.465 109.312 108.800 0.079 0.000 2.526 256 G HA2 0.053 4.013 3.960 -0.000 0.000 0.250 256 G HA3 0.053 4.013 3.960 -0.000 0.000 0.250 256 G C -3.341 171.573 174.900 0.023 0.000 1.289 256 G CA -0.785 44.336 45.100 0.035 0.000 0.947 256 G HN 0.737 nan 8.290 nan 0.000 0.517 257 P HA 0.456 nan 4.420 nan 0.000 0.241 257 P C -0.365 176.926 177.300 -0.014 0.000 1.760 257 P CA 0.159 63.254 63.100 -0.007 0.000 1.081 257 P CB 0.624 32.310 31.700 -0.024 0.000 1.975 258 V N 1.872 121.792 119.914 0.010 0.000 3.040 258 V HA 0.278 4.398 4.120 -0.000 0.000 0.312 258 V C 1.545 177.663 176.094 0.039 0.000 1.115 258 V CA -0.853 61.452 62.300 0.008 0.000 0.998 258 V CB 2.590 34.414 31.823 0.002 0.000 1.042 258 V HN 0.073 nan 8.190 nan 0.000 0.433 259 K N 2.577 123.003 120.400 0.043 0.000 2.009 259 K HA -0.008 4.312 4.320 -0.000 0.000 0.210 259 K C 0.725 177.374 176.600 0.083 0.000 1.049 259 K CA 1.823 58.146 56.287 0.059 0.000 0.929 259 K CB 0.050 32.587 32.500 0.062 0.000 0.714 259 K HN 0.688 nan 8.250 nan 0.000 0.440 260 R N 0.778 121.349 120.500 0.119 0.000 2.487 260 R HA 0.364 4.704 4.340 -0.000 0.000 0.288 260 R C -2.862 173.594 176.300 0.262 0.000 1.394 260 R CA -1.801 54.402 56.100 0.172 0.000 1.155 260 R CB 1.429 31.846 30.300 0.196 0.000 1.156 260 R HN -0.007 nan 8.270 nan 0.000 0.553 261 P HA 0.422 nan 4.420 nan 0.000 0.277 261 P C 0.243 177.736 177.300 0.321 0.000 1.276 261 P CA 0.358 63.626 63.100 0.281 0.000 0.788 261 P CB 0.987 32.796 31.700 0.182 0.000 1.114 262 G N -2.007 107.049 108.800 0.428 0.000 2.343 262 G HA2 0.046 4.006 3.960 -0.000 0.000 0.562 262 G HA3 0.046 4.006 3.960 -0.000 0.000 0.562 262 G C -1.267 173.804 174.900 0.284 0.000 1.269 262 G CA -0.556 44.769 45.100 0.376 0.000 1.011 262 G HN 0.423 nan 8.290 nan 0.000 0.498 263 V N 0.071 120.019 119.914 0.057 0.000 2.686 263 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 263 V C -0.564 175.207 176.094 -0.538 0.000 1.057 263 V CA -0.065 62.135 62.300 -0.166 0.000 1.012 263 V CB 1.013 32.728 31.823 -0.180 0.000 1.006 263 V HN 0.682 nan 8.190 nan 0.000 0.477 264 Y N 1.244 121.432 120.300 -0.186 0.000 2.315 264 Y HA 0.330 4.880 4.550 -0.000 0.000 0.324 264 Y C 0.167 175.905 175.900 -0.269 0.000 1.062 264 Y CA -0.614 57.340 58.100 -0.244 0.000 1.159 264 Y CB 1.313 39.581 38.460 -0.319 0.000 1.145 264 Y HN 0.686 nan 8.280 nan 0.000 0.442 265 E N 4.202 124.320 120.200 -0.137 0.000 2.415 265 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 265 E C -1.326 175.295 176.600 0.035 0.000 0.995 265 E CA 0.294 56.674 56.400 -0.033 0.000 0.915 265 E CB 0.560 30.290 29.700 0.050 0.000 0.951 265 E HN 0.643 nan 8.360 nan 0.000 0.449 266 L N 5.665 126.926 121.223 0.063 0.000 2.540 266 L HA 0.432 4.772 4.340 -0.000 0.000 0.256 266 L C -2.449 174.299 176.870 -0.204 0.000 1.001 266 L CA -2.164 52.561 54.840 -0.193 0.000 0.843 266 L CB 2.725 44.613 42.059 -0.286 0.000 1.436 266 L HN 0.533 nan 8.230 nan 0.000 0.410 267 P HA 0.131 nan 4.420 nan 0.000 0.281 267 P C -0.523 176.633 177.300 -0.240 0.000 1.252 267 P CA -0.467 62.373 63.100 -0.434 0.000 0.778 267 P CB 1.062 32.382 31.700 -0.634 0.000 0.895 268 M N 3.590 123.083 119.600 -0.179 0.000 2.286 268 M HA 0.156 4.635 4.480 -0.000 0.000 0.365 268 M C 1.321 177.508 176.300 -0.189 0.000 1.443 268 M CA 2.381 57.599 55.300 -0.136 0.000 0.951 268 M CB -1.100 31.345 32.600 -0.259 0.000 1.961 268 M HN 0.820 nan 8.290 nan 0.000 0.468 269 G N 1.647 110.344 108.800 -0.172 0.000 2.284 269 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.201 269 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.201 269 G C 0.300 175.040 174.900 -0.266 0.000 0.998 269 G CA 0.140 45.102 45.100 -0.229 0.000 0.651 269 G HN 1.040 nan 8.290 nan 0.000 0.489 270 T N 0.919 115.281 114.554 -0.321 0.000 2.906 270 T HA 0.448 4.798 4.350 -0.000 0.000 0.320 270 T C 1.007 175.519 174.700 -0.313 0.000 1.088 270 T CA 1.394 63.307 62.100 -0.311 0.000 1.120 270 T CB 0.957 69.614 68.868 -0.351 0.000 1.000 270 T HN 1.586 nan 8.240 nan 0.000 0.550 271 T N 1.891 116.335 114.554 -0.183 0.000 2.899 271 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 271 T C 0.987 175.639 174.700 -0.080 0.000 1.033 271 T CA -0.648 61.405 62.100 -0.078 0.000 1.084 271 T CB 0.234 69.094 68.868 -0.014 0.000 0.979 271 T HN 0.528 nan 8.240 nan 0.000 0.532 272 F N 0.954 120.844 119.950 -0.100 0.000 2.161 272 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 272 F C 2.842 178.633 175.800 -0.014 0.000 1.089 272 F CA 1.617 59.578 58.000 -0.066 0.000 1.282 272 F CB -0.414 38.576 39.000 -0.017 0.000 1.010 272 F HN 0.625 nan 8.300 nan 0.000 0.485 273 R N 0.655 121.281 120.500 0.210 0.000 2.083 273 R HA -0.241 4.098 4.340 -0.000 0.000 0.237 273 R C 2.256 178.673 176.300 0.195 0.000 1.137 273 R CA 2.042 58.280 56.100 0.229 0.000 0.951 273 R CB -0.477 29.914 30.300 0.152 0.000 0.851 273 R HN 0.403 nan 8.270 nan 0.000 0.434 274 E N 0.364 120.622 120.200 0.098 0.000 2.058 274 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 274 E C 2.112 178.815 176.600 0.172 0.000 0.997 274 E CA 1.515 57.972 56.400 0.095 0.000 0.801 274 E CB -0.174 29.579 29.700 0.088 0.000 0.746 274 E HN 0.422 nan 8.360 nan 0.000 0.450 275 L N 0.516 121.786 121.223 0.077 0.000 2.005 275 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 275 L C 2.389 179.245 176.870 -0.022 0.000 1.072 275 L CA 1.377 56.226 54.840 0.014 0.000 0.744 275 L CB -0.190 41.724 42.059 -0.242 0.000 0.895 275 L HN 0.235 nan 8.230 nan 0.000 0.433 276 I N -1.577 118.974 120.570 -0.032 0.000 2.454 276 I HA -0.297 3.873 4.170 -0.000 0.000 0.254 276 I C 1.606 177.557 176.117 -0.278 0.000 1.156 276 I CA 1.329 62.539 61.300 -0.151 0.000 1.433 276 I CB -0.233 37.665 38.000 -0.170 0.000 1.082 276 I HN 0.293 nan 8.210 nan 0.000 0.432 277 Y N 0.065 120.376 120.300 0.018 0.000 2.569 277 Y HA 0.054 4.604 4.550 -0.000 0.000 0.278 277 Y C 2.555 178.391 175.900 -0.106 0.000 1.130 277 Y CA 0.096 58.184 58.100 -0.021 0.000 1.280 277 Y CB -0.361 38.090 38.460 -0.016 0.000 1.379 277 Y HN -0.087 nan 8.280 nan 0.000 0.508 278 E N -0.101 120.071 120.200 -0.046 0.000 2.023 278 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 278 E C 1.878 178.182 176.600 -0.493 0.000 1.003 278 E CA 2.035 58.207 56.400 -0.380 0.000 0.809 278 E CB -0.912 28.374 29.700 -0.690 0.000 0.755 278 E HN 0.552 nan 8.360 nan 0.000 0.449 279 W N 0.971 122.166 121.300 -0.174 0.000 2.488 279 W HA 0.197 4.857 4.660 -0.000 0.000 0.304 279 W C 2.598 178.944 176.519 -0.289 0.000 1.175 279 W CA 0.570 57.737 57.345 -0.296 0.000 1.365 279 W CB -0.713 28.304 29.460 -0.739 0.000 1.131 279 W HN 0.055 nan 8.180 nan 0.000 0.520 280 A N 0.231 122.967 122.820 -0.140 0.000 2.119 280 A HA 0.329 4.648 4.320 -0.000 0.000 0.217 280 A C 1.888 179.497 177.584 0.041 0.000 1.153 280 A CA 1.306 53.326 52.037 -0.029 0.000 0.692 280 A CB -1.198 17.764 19.000 -0.063 0.000 0.799 280 A HN 0.748 nan 8.150 nan 0.000 0.458 281 G N -2.143 106.672 108.800 0.026 0.000 2.147 281 G HA2 0.247 4.207 3.960 -0.000 0.000 0.244 281 G HA3 0.247 4.207 3.960 -0.000 0.000 0.244 281 G C 1.300 176.251 174.900 0.085 0.000 1.005 281 G CA 0.487 45.624 45.100 0.062 0.000 0.713 281 G HN 2.357 nan 8.290 nan 0.000 0.515 282 G N -1.360 107.448 108.800 0.014 0.000 2.785 282 G HA2 0.182 4.142 3.960 -0.000 0.000 0.685 282 G HA3 0.182 4.142 3.960 -0.000 0.000 0.685 282 G C -1.514 173.364 174.900 -0.036 0.000 1.480 282 G CA 0.004 45.069 45.100 -0.058 0.000 0.915 282 G HN 0.810 nan 8.290 nan 0.000 0.576 283 P HA 0.339 nan 4.420 nan 0.000 0.271 283 P C 1.044 178.358 177.300 0.024 0.000 1.244 283 P CA -0.179 62.898 63.100 -0.038 0.000 0.793 283 P CB 0.301 31.965 31.700 -0.060 0.000 0.984 284 L N -1.863 119.365 121.223 0.008 0.000 2.701 284 L HA 0.296 4.636 4.340 -0.000 0.000 0.238 284 L C 1.034 177.916 176.870 0.019 0.000 1.106 284 L CA 0.369 55.223 54.840 0.024 0.000 0.898 284 L CB -0.118 41.952 42.059 0.020 0.000 1.188 284 L HN 0.258 nan 8.230 nan 0.000 0.508 285 E N 0.071 120.271 120.200 0.000 0.000 2.370 285 E HA 0.505 4.855 4.350 -0.000 0.000 0.259 285 E C -2.447 174.150 176.600 -0.005 0.000 0.947 285 E CA -2.084 54.314 56.400 -0.003 0.000 0.809 285 E CB 1.070 30.757 29.700 -0.022 0.000 1.300 285 E HN -0.243 nan 8.360 nan 0.000 0.419 286 P HA 0.337 nan 4.420 nan 0.000 0.285 286 P C -0.647 176.604 177.300 -0.082 0.000 1.259 286 P CA -0.371 62.735 63.100 0.011 0.000 0.794 286 P CB 0.551 32.279 31.700 0.046 0.000 0.940 287 I N 2.268 122.710 120.570 -0.213 0.000 2.607 287 I HA 0.245 4.415 4.170 -0.000 0.000 0.305 287 I C 1.416 177.406 176.117 -0.212 0.000 0.995 287 I CA -0.149 60.868 61.300 -0.471 0.000 1.148 287 I CB 1.659 38.870 38.000 -1.315 0.000 1.323 287 I HN 0.470 nan 8.210 nan 0.000 0.461 288 Q N 3.993 123.734 119.800 -0.099 0.000 2.369 288 Q HA 0.708 5.048 4.340 -0.000 0.000 0.254 288 Q C -0.054 176.088 176.000 0.237 0.000 0.858 288 Q CA -0.133 55.751 55.803 0.136 0.000 0.961 288 Q CB 0.946 29.771 28.738 0.144 0.000 1.119 288 Q HN 0.573 nan 8.270 nan 0.000 0.538 289 A N 1.472 124.349 122.820 0.095 0.000 2.612 289 A HA 0.690 5.009 4.320 -0.000 0.000 0.293 289 A C -1.588 176.041 177.584 0.075 0.000 1.075 289 A CA -0.917 51.220 52.037 0.166 0.000 0.680 289 A CB 1.458 20.569 19.000 0.184 0.000 1.279 289 A HN 0.477 nan 8.150 nan 0.000 0.411 290 I N -0.547 120.098 120.570 0.126 0.000 2.534 290 I HA 0.622 4.792 4.170 -0.000 0.000 0.288 290 I C -1.234 174.966 176.117 0.139 0.000 1.077 290 I CA -0.807 60.566 61.300 0.122 0.000 1.051 290 I CB 1.675 39.784 38.000 0.183 0.000 1.234 290 I HN 0.510 nan 8.210 nan 0.000 0.425 291 I N 8.490 129.146 120.570 0.143 0.000 2.294 291 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 291 I C -1.385 174.860 176.117 0.213 0.000 1.098 291 I CA -1.594 59.802 61.300 0.160 0.000 1.277 291 I CB 0.612 38.690 38.000 0.130 0.000 1.434 291 I HN 0.477 nan 8.210 nan 0.000 0.498 292 P HA -0.119 nan 4.420 nan 0.000 0.212 292 P C 1.104 178.576 177.300 0.286 0.000 1.180 292 P CA 1.339 64.684 63.100 0.408 0.000 0.906 292 P CB 0.391 32.335 31.700 0.406 0.000 0.782 293 G N -0.462 108.473 108.800 0.224 0.000 3.199 293 G HA2 0.365 4.325 3.960 -0.000 0.000 0.184 293 G HA3 0.365 4.325 3.960 -0.000 0.000 0.184 293 G C 0.953 175.940 174.900 0.146 0.000 1.974 293 G CA 0.512 45.716 45.100 0.174 0.000 0.885 293 G HN 0.418 nan 8.290 nan 0.000 0.575 294 G N -1.024 107.869 108.800 0.156 0.000 2.546 294 G HA2 0.307 4.267 3.960 -0.000 0.000 0.239 294 G HA3 0.307 4.267 3.960 -0.000 0.000 0.239 294 G C 1.496 176.496 174.900 0.167 0.000 1.476 294 G CA 1.112 46.309 45.100 0.160 0.000 1.064 294 G HN 0.814 nan 8.290 nan 0.000 0.561 295 S N -1.442 114.366 115.700 0.179 0.000 2.439 295 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 295 S C 2.020 176.787 174.600 0.278 0.000 1.029 295 S CA 1.318 59.616 58.200 0.164 0.000 0.946 295 S CB -0.274 62.952 63.200 0.043 0.000 0.797 295 S HN 0.308 nan 8.310 nan 0.000 0.504 296 S N 2.200 118.114 115.700 0.356 0.000 2.727 296 S HA 0.084 4.554 4.470 -0.000 0.000 0.226 296 S C 0.644 175.445 174.600 0.334 0.000 0.963 296 S CA 0.570 59.006 58.200 0.394 0.000 0.950 296 S CB -0.581 62.887 63.200 0.447 0.000 0.779 296 S HN 0.842 nan 8.310 nan 0.000 0.532 297 T N 0.472 115.178 114.554 0.253 0.000 2.859 297 T HA 0.511 4.860 4.350 -0.000 0.000 0.281 297 T C -3.347 171.464 174.700 0.185 0.000 1.005 297 T CA -2.854 59.357 62.100 0.186 0.000 1.025 297 T CB 1.455 70.418 68.868 0.158 0.000 0.977 297 T HN -0.220 nan 8.240 nan 0.000 0.458 298 P HA 0.241 nan 4.420 nan 0.000 0.271 298 P C -2.330 175.080 177.300 0.184 0.000 1.220 298 P CA -1.178 62.027 63.100 0.174 0.000 0.768 298 P CB -0.299 31.469 31.700 0.113 0.000 0.848 299 P HA 0.121 nan 4.420 nan 0.000 0.272 299 P C -0.676 176.767 177.300 0.239 0.000 1.223 299 P CA 0.386 63.617 63.100 0.218 0.000 0.784 299 P CB 0.806 32.642 31.700 0.227 0.000 0.923 300 L N 2.552 123.863 121.223 0.147 0.000 2.341 300 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 300 L C -2.380 174.515 176.870 0.042 0.000 1.009 300 L CA -2.723 52.123 54.840 0.010 0.000 0.819 300 L CB 2.320 44.330 42.059 -0.081 0.000 1.323 300 L HN 0.157 nan 8.230 nan 0.000 0.425 301 P HA 0.082 nan 4.420 nan 0.000 0.276 301 P C -0.658 176.706 177.300 0.106 0.000 1.244 301 P CA -0.325 62.794 63.100 0.030 0.000 0.801 301 P CB 0.458 32.025 31.700 -0.221 0.000 1.006 302 F N 1.872 121.831 119.950 0.015 0.000 2.666 302 F HA 0.159 4.685 4.527 -0.000 0.000 0.362 302 F C 0.707 176.503 175.800 -0.006 0.000 1.190 302 F CA -0.063 57.942 58.000 0.007 0.000 1.328 302 F CB -1.122 37.907 39.000 0.047 0.000 1.682 302 F HN 0.119 nan 8.300 nan 0.000 0.623 303 T N -1.539 112.922 114.554 -0.155 0.000 2.936 303 T HA 0.254 4.604 4.350 -0.000 0.000 0.282 303 T C 1.285 175.837 174.700 -0.246 0.000 1.003 303 T CA -0.624 61.370 62.100 -0.176 0.000 1.005 303 T CB 1.395 70.190 68.868 -0.123 0.000 1.097 303 T HN 0.221 nan 8.240 nan 0.000 0.532 304 E N 0.725 120.815 120.200 -0.184 0.000 2.038 304 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 304 E C 1.819 178.338 176.600 -0.134 0.000 1.000 304 E CA 1.601 57.904 56.400 -0.161 0.000 0.803 304 E CB -0.420 29.213 29.700 -0.112 0.000 0.750 304 E HN 0.928 nan 8.360 nan 0.000 0.448 305 E N 0.452 120.586 120.200 -0.110 0.000 2.267 305 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 305 E C 1.899 178.435 176.600 -0.107 0.000 0.998 305 E CA 0.810 57.157 56.400 -0.088 0.000 0.830 305 E CB 0.263 29.920 29.700 -0.072 0.000 0.751 305 E HN 0.029 nan 8.360 nan 0.000 0.491 306 V N 0.477 120.295 119.914 -0.160 0.000 2.379 306 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 306 V C 2.328 178.273 176.094 -0.249 0.000 1.035 306 V CA 1.006 63.164 62.300 -0.236 0.000 1.035 306 V CB -0.444 31.221 31.823 -0.264 0.000 0.673 306 V HN 0.289 nan 8.190 nan 0.000 0.457 307 L N 0.123 121.234 121.223 -0.188 0.000 2.129 307 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 307 L C 1.668 178.555 176.870 0.027 0.000 1.087 307 L CA 1.428 56.230 54.840 -0.064 0.000 0.757 307 L CB -0.452 41.541 42.059 -0.110 0.000 0.896 307 L HN 0.381 nan 8.230 nan 0.000 0.434 308 D N -0.894 119.493 120.400 -0.022 0.000 2.358 308 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 308 D C 0.342 176.657 176.300 0.026 0.000 1.123 308 D CA 0.237 54.239 54.000 0.003 0.000 0.833 308 D CB 0.289 41.073 40.800 -0.026 0.000 0.946 308 D HN 0.186 nan 8.370 nan 0.000 0.505 309 T N 1.918 116.508 114.554 0.061 0.000 2.889 309 T HA 0.323 4.673 4.350 -0.000 0.000 0.291 309 T C -2.506 172.305 174.700 0.185 0.000 0.995 309 T CA -1.482 60.680 62.100 0.104 0.000 1.092 309 T CB 1.838 70.736 68.868 0.049 0.000 0.954 309 T HN -0.106 nan 8.240 nan 0.000 0.506 310 P HA 0.222 nan 4.420 nan 0.000 0.282 310 P C -0.248 177.065 177.300 0.022 0.000 1.274 310 P CA -0.289 62.739 63.100 -0.120 0.000 0.770 310 P CB 0.185 31.558 31.700 -0.544 0.000 0.867 311 M N 2.756 122.306 119.600 -0.082 0.000 2.869 311 M HA 0.151 4.630 4.480 -0.000 0.000 0.299 311 M C 0.116 176.425 176.300 0.015 0.000 1.508 311 M CA 0.627 55.884 55.300 -0.072 0.000 1.551 311 M CB -0.920 31.404 32.600 -0.458 0.000 1.384 311 M HN 0.343 nan 8.290 nan 0.000 0.491 312 S N 0.356 116.114 115.700 0.097 0.000 2.651 312 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 312 S C -0.301 174.427 174.600 0.214 0.000 1.148 312 S CA -0.972 57.262 58.200 0.057 0.000 0.837 312 S CB 0.998 64.228 63.200 0.050 0.000 1.138 312 S HN 0.468 nan 8.310 nan 0.000 0.478 313 Y N 1.945 122.287 120.300 0.071 0.000 2.487 313 Y HA 0.206 4.756 4.550 -0.000 0.000 0.339 313 Y C 1.562 177.485 175.900 0.039 0.000 1.191 313 Y CA -0.188 57.939 58.100 0.045 0.000 1.279 313 Y CB -1.367 37.102 38.460 0.016 0.000 1.122 313 Y HN 0.928 nan 8.280 nan 0.000 0.500 314 E N -3.644 116.686 120.200 0.217 0.000 2.895 314 E HA -0.020 4.330 4.350 -0.000 0.000 0.254 314 E C 0.940 177.565 176.600 0.041 0.000 1.139 314 E CA 0.037 56.496 56.400 0.098 0.000 1.832 314 E CB -0.316 29.432 29.700 0.080 0.000 2.683 314 E HN 0.295 nan 8.360 nan 0.000 1.040 315 H N 1.230 120.337 119.070 0.061 0.000 2.457 315 H HA 0.191 4.747 4.556 -0.000 0.000 0.294 315 H C 2.020 177.392 175.328 0.073 0.000 1.064 315 H CA 1.397 57.478 56.048 0.056 0.000 1.330 315 H CB 0.259 30.055 29.762 0.057 0.000 1.395 315 H HN 0.068 nan 8.280 nan 0.000 0.541 316 L N -0.232 121.125 121.223 0.223 0.000 2.162 316 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 316 L C 2.442 179.363 176.870 0.085 0.000 1.086 316 L CA 0.622 55.566 54.840 0.174 0.000 0.778 316 L CB -0.140 42.062 42.059 0.239 0.000 0.928 316 L HN 0.252 nan 8.230 nan 0.000 0.446 317 Q N 1.443 121.285 119.800 0.069 0.000 1.956 317 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 317 Q C 1.754 177.742 176.000 -0.020 0.000 0.998 317 Q CA 2.506 58.312 55.803 0.004 0.000 0.855 317 Q CB -0.530 28.209 28.738 0.001 0.000 0.928 317 Q HN 0.348 nan 8.270 nan 0.000 0.418 318 A N -0.703 122.100 122.820 -0.027 0.000 2.236 318 A HA 0.093 4.413 4.320 -0.000 0.000 0.214 318 A C 1.204 178.772 177.584 -0.026 0.000 1.287 318 A CA 0.687 52.700 52.037 -0.041 0.000 0.909 318 A CB -0.422 18.536 19.000 -0.070 0.000 0.839 318 A HN 0.285 nan 8.150 nan 0.000 0.486 319 K N -1.630 118.766 120.400 -0.006 0.000 2.447 319 K HA 0.365 4.684 4.320 -0.000 0.000 0.205 319 K C 1.056 177.664 176.600 0.014 0.000 1.059 319 K CA 0.798 57.087 56.287 0.003 0.000 1.065 319 K CB 0.351 32.857 32.500 0.011 0.000 0.885 319 K HN 0.562 nan 8.250 nan 0.000 0.545 320 G N -0.854 107.946 108.800 0.001 0.000 2.349 320 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.213 320 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.213 320 G C 0.578 175.461 174.900 -0.028 0.000 1.044 320 G CA 0.313 45.416 45.100 0.005 0.000 0.633 320 G HN 0.330 nan 8.290 nan 0.000 0.506 321 S N 0.079 115.775 115.700 -0.007 0.000 2.666 321 S HA 0.910 5.380 4.470 -0.000 0.000 0.230 321 S C 0.109 174.677 174.600 -0.053 0.000 1.146 321 S CA 0.946 59.135 58.200 -0.018 0.000 1.162 321 S CB 0.175 63.407 63.200 0.053 0.000 1.085 321 S HN 1.405 nan 8.310 nan 0.000 0.514 322 M N 0.887 120.494 119.600 0.011 0.000 2.624 322 M HA 0.359 4.839 4.480 -0.000 0.000 0.286 322 M C -2.043 174.326 176.300 0.115 0.000 1.095 322 M CA -0.500 54.811 55.300 0.019 0.000 0.865 322 M CB 1.245 33.782 32.600 -0.105 0.000 1.762 322 M HN 0.467 nan 8.290 nan 0.000 0.527 323 L N 2.866 124.198 121.223 0.181 0.000 2.268 323 L HA 0.612 4.952 4.340 -0.000 0.000 0.289 323 L C 0.702 177.702 176.870 0.216 0.000 1.064 323 L CA 0.245 55.242 54.840 0.262 0.000 0.824 323 L CB 1.017 43.314 42.059 0.396 0.000 1.202 323 L HN 1.036 nan 8.230 nan 0.000 0.433 324 G N 1.815 110.714 108.800 0.166 0.000 2.535 324 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.210 324 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.210 324 G C 0.864 175.843 174.900 0.131 0.000 1.593 324 G CA 0.798 45.979 45.100 0.135 0.000 0.948 324 G HN 0.599 nan 8.290 nan 0.000 0.476 325 T N -2.523 112.089 114.554 0.097 0.000 3.186 325 T HA 0.417 4.767 4.350 -0.000 0.000 0.257 325 T C 1.648 176.326 174.700 -0.035 0.000 1.029 325 T CA 0.926 63.051 62.100 0.042 0.000 0.916 325 T CB 0.284 69.178 68.868 0.043 0.000 1.041 325 T HN 1.677 nan 8.240 nan 0.000 0.562 326 G N 0.926 109.725 108.800 -0.003 0.000 2.180 326 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.263 326 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.263 326 G C 0.491 175.396 174.900 0.009 0.000 0.989 326 G CA -0.233 44.843 45.100 -0.040 0.000 0.692 326 G HN 1.114 nan 8.290 nan 0.000 0.526 327 G N 0.133 108.934 108.800 0.001 0.000 2.977 327 G HA2 0.571 4.531 3.960 -0.000 0.000 0.306 327 G HA3 0.571 4.531 3.960 -0.000 0.000 0.306 327 G C 0.433 175.373 174.900 0.066 0.000 0.885 327 G CA 0.099 45.181 45.100 -0.029 0.000 1.649 327 G HN 0.817 nan 8.290 nan 0.000 0.514 328 V N 2.709 122.682 119.914 0.098 0.000 2.872 328 V HA 0.160 4.280 4.120 -0.000 0.000 0.307 328 V C 0.593 176.770 176.094 0.139 0.000 1.072 328 V CA 0.315 62.705 62.300 0.150 0.000 1.148 328 V CB 0.931 32.852 31.823 0.163 0.000 0.954 328 V HN 0.479 nan 8.190 nan 0.000 0.490 329 I N 4.688 125.337 120.570 0.133 0.000 2.478 329 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 329 I C -0.523 175.634 176.117 0.066 0.000 1.042 329 I CA -0.430 60.929 61.300 0.098 0.000 1.067 329 I CB 1.837 39.884 38.000 0.079 0.000 1.233 329 I HN 0.400 nan 8.210 nan 0.000 0.431 330 L N 6.729 127.968 121.223 0.027 0.000 2.375 330 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 330 L C -0.494 176.335 176.870 -0.068 0.000 1.107 330 L CA -0.594 54.219 54.840 -0.046 0.000 0.806 330 L CB 1.428 43.422 42.059 -0.110 0.000 1.146 330 L HN 0.447 nan 8.230 nan 0.000 0.447 331 I N 3.968 124.474 120.570 -0.106 0.000 2.447 331 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 331 I C -2.275 173.767 176.117 -0.124 0.000 1.023 331 I CA -1.885 59.358 61.300 -0.096 0.000 1.083 331 I CB 2.496 40.446 38.000 -0.084 0.000 1.245 331 I HN 0.350 nan 8.210 nan 0.000 0.434 332 P HA 0.176 nan 4.420 nan 0.000 0.277 332 P C -0.099 177.170 177.300 -0.053 0.000 1.240 332 P CA -0.232 62.817 63.100 -0.086 0.000 0.798 332 P CB 1.093 32.759 31.700 -0.057 0.000 0.979 333 E N 0.853 121.037 120.200 -0.026 0.000 2.409 333 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 333 E C 1.828 178.432 176.600 0.006 0.000 1.024 333 E CA 0.594 56.999 56.400 0.009 0.000 0.861 333 E CB -0.122 29.601 29.700 0.039 0.000 0.788 333 E HN 0.405 nan 8.360 nan 0.000 0.521 334 R N 0.557 121.054 120.500 -0.004 0.000 2.307 334 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 334 R C -0.261 176.036 176.300 -0.006 0.000 1.000 334 R CA 0.276 56.377 56.100 0.001 0.000 1.023 334 R CB 0.490 30.791 30.300 0.002 0.000 0.908 334 R HN -0.104 nan 8.270 nan 0.000 0.473 335 V N 0.281 120.184 119.914 -0.018 0.000 2.540 335 V HA 0.177 4.297 4.120 -0.000 0.000 0.302 335 V C -0.380 175.694 176.094 -0.033 0.000 1.035 335 V CA -0.785 61.499 62.300 -0.026 0.000 0.873 335 V CB 1.757 33.556 31.823 -0.040 0.000 0.992 335 V HN 0.059 nan 8.190 nan 0.000 0.428 336 S N 4.496 120.182 115.700 -0.024 0.000 2.549 336 S HA 0.170 4.640 4.470 -0.000 0.000 0.279 336 S C 1.343 175.900 174.600 -0.070 0.000 1.321 336 S CA -0.478 57.701 58.200 -0.034 0.000 1.054 336 S CB 0.479 63.669 63.200 -0.017 0.000 0.899 336 S HN 0.670 nan 8.310 nan 0.000 0.497 337 M N 4.615 124.139 119.600 -0.127 0.000 2.195 337 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 337 M C 1.893 178.130 176.300 -0.105 0.000 1.066 337 M CA 1.445 56.625 55.300 -0.200 0.000 1.089 337 M CB -1.166 31.182 32.600 -0.419 0.000 1.377 337 M HN 0.648 nan 8.290 nan 0.000 0.411 338 V N 0.218 120.030 119.914 -0.170 0.000 2.295 338 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 338 V C 2.092 178.247 176.094 0.103 0.000 1.049 338 V CA 2.179 64.370 62.300 -0.182 0.000 1.024 338 V CB -0.809 30.776 31.823 -0.396 0.000 0.648 338 V HN 0.360 nan 8.190 nan 0.000 0.447 339 D N 0.177 120.634 120.400 0.096 0.000 2.158 339 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 339 D C 2.069 178.411 176.300 0.070 0.000 0.995 339 D CA 1.697 55.785 54.000 0.148 0.000 0.846 339 D CB -0.091 40.738 40.800 0.048 0.000 0.941 339 D HN 0.416 nan 8.370 nan 0.000 0.456 340 A N -0.160 122.668 122.820 0.014 0.000 1.872 340 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 340 A C 2.121 179.700 177.584 -0.009 0.000 1.187 340 A CA 1.578 53.604 52.037 -0.020 0.000 0.614 340 A CB -0.357 18.615 19.000 -0.045 0.000 0.826 340 A HN 0.180 nan 8.150 nan 0.000 0.442 341 M N -2.026 117.581 119.600 0.012 0.000 2.156 341 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 341 M C 1.973 178.018 176.300 -0.426 0.000 1.067 341 M CA 0.285 55.528 55.300 -0.096 0.000 1.131 341 M CB -1.860 30.804 32.600 0.106 0.000 1.368 341 M HN 0.744 nan 8.290 nan 0.000 0.416 342 W N 2.220 123.141 121.300 -0.631 0.000 2.277 342 W HA -0.377 4.282 4.660 -0.000 0.000 0.327 342 W C 2.408 178.733 176.519 -0.324 0.000 1.284 342 W CA 1.689 58.728 57.345 -0.509 0.000 1.277 342 W CB -0.265 29.142 29.460 -0.088 0.000 1.141 342 W HN 0.359 nan 8.180 nan 0.000 0.482 343 N N 0.367 119.092 118.700 0.043 0.000 2.051 343 N HA -0.206 4.534 4.740 -0.000 0.000 0.192 343 N C 1.923 177.429 175.510 -0.007 0.000 1.049 343 N CA 2.035 55.042 53.050 -0.073 0.000 0.845 343 N CB -0.838 37.568 38.487 -0.134 0.000 1.031 343 N HN 0.236 nan 8.380 nan 0.000 0.425 344 L N 0.821 122.039 121.223 -0.008 0.000 2.021 344 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 344 L C 2.671 179.699 176.870 0.262 0.000 1.074 344 L CA 2.204 57.091 54.840 0.078 0.000 0.760 344 L CB -1.200 40.938 42.059 0.131 0.000 0.889 344 L HN 0.465 nan 8.230 nan 0.000 0.433 345 T N -2.027 112.619 114.554 0.153 0.000 2.812 345 T HA -0.232 4.118 4.350 -0.000 0.000 0.264 345 T C 1.877 176.715 174.700 0.229 0.000 1.042 345 T CA 1.016 63.249 62.100 0.221 0.000 1.140 345 T CB -0.507 68.360 68.868 -0.002 0.000 0.870 345 T HN 0.424 nan 8.240 nan 0.000 0.445 346 R N 0.200 120.820 120.500 0.199 0.000 2.159 346 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 346 R C 2.144 178.534 176.300 0.150 0.000 1.131 346 R CA 1.433 57.662 56.100 0.216 0.000 0.982 346 R CB -0.959 29.485 30.300 0.241 0.000 0.868 346 R HN 0.469 nan 8.270 nan 0.000 0.453 347 F N 1.147 121.065 119.950 -0.053 0.000 2.060 347 F HA -0.144 4.383 4.527 -0.000 0.000 0.295 347 F C 1.531 177.226 175.800 -0.176 0.000 1.120 347 F CA 1.282 59.167 58.000 -0.192 0.000 1.205 347 F CB -0.570 38.206 39.000 -0.374 0.000 0.986 347 F HN -0.113 nan 8.300 nan 0.000 0.470 348 Y N 0.730 120.941 120.300 -0.148 0.000 2.256 348 Y HA -0.160 4.389 4.550 -0.000 0.000 0.288 348 Y C 2.637 178.427 175.900 -0.184 0.000 1.155 348 Y CA 1.285 59.205 58.100 -0.300 0.000 1.203 348 Y CB -1.335 37.069 38.460 -0.092 0.000 0.980 348 Y HN 0.240 nan 8.280 nan 0.000 0.530 349 A N -0.543 122.329 122.820 0.087 0.000 1.902 349 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 349 A C 2.188 179.788 177.584 0.027 0.000 1.181 349 A CA 1.930 54.014 52.037 0.078 0.000 0.623 349 A CB -0.983 18.095 19.000 0.130 0.000 0.818 349 A HN 0.606 nan 8.150 nan 0.000 0.443 350 H N -0.563 118.446 119.070 -0.102 0.000 2.462 350 H HA 0.022 4.578 4.556 -0.000 0.000 0.292 350 H C 0.997 176.218 175.328 -0.179 0.000 1.049 350 H CA 1.495 57.474 56.048 -0.115 0.000 1.334 350 H CB 0.084 29.783 29.762 -0.105 0.000 1.404 350 H HN 0.369 nan 8.280 nan 0.000 0.544 351 E N 0.928 121.027 120.200 -0.168 0.000 2.479 351 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 351 E C 0.658 177.185 176.600 -0.121 0.000 1.049 351 E CA -0.042 56.222 56.400 -0.227 0.000 0.870 351 E CB 0.149 29.461 29.700 -0.647 0.000 0.944 351 E HN 0.221 nan 8.360 nan 0.000 0.492 352 S N 0.289 115.936 115.700 -0.088 0.000 2.579 352 S HA 0.002 4.472 4.470 -0.000 0.000 0.275 352 S C 1.640 176.222 174.600 -0.031 0.000 1.345 352 S CA -0.025 58.160 58.200 -0.025 0.000 1.031 352 S CB 0.877 64.071 63.200 -0.009 0.000 0.892 352 S HN 0.398 nan 8.310 nan 0.000 0.529 353 C N 2.136 121.436 119.300 -0.000 0.000 2.504 353 C HA 0.572 5.031 4.460 -0.000 0.000 0.279 353 C C 1.670 176.652 174.990 -0.015 0.000 1.358 353 C CA 0.315 59.329 59.018 -0.006 0.000 1.747 353 C CB -1.398 26.351 27.740 0.015 0.000 2.037 353 C HN 1.682 nan 8.230 nan 0.000 0.503 354 G N 1.027 109.823 108.800 -0.007 0.000 2.215 354 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.198 354 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.198 354 G C 0.501 175.389 174.900 -0.020 0.000 1.047 354 G CA 0.455 45.545 45.100 -0.016 0.000 0.747 354 G HN 0.673 nan 8.290 nan 0.000 0.495 355 K N -1.105 119.289 120.400 -0.010 0.000 2.214 355 K HA 0.257 4.576 4.320 -0.000 0.000 0.201 355 K C 1.115 177.676 176.600 -0.064 0.000 1.049 355 K CA 0.875 57.137 56.287 -0.042 0.000 0.978 355 K CB 0.189 32.681 32.500 -0.013 0.000 0.842 355 K HN 0.440 nan 8.250 nan 0.000 0.474 356 C N 1.255 120.542 119.300 -0.022 0.000 2.452 356 C HA 0.206 4.666 4.460 -0.000 0.000 0.379 356 C C 1.765 176.744 174.990 -0.019 0.000 1.275 356 C CA -0.761 58.244 59.018 -0.022 0.000 2.056 356 C CB 1.255 29.007 27.740 0.020 0.000 2.506 356 C HN 0.498 nan 8.230 nan 0.000 0.560 357 T N 4.341 118.880 114.554 -0.025 0.000 2.674 357 T HA -0.096 4.253 4.350 -0.000 0.000 0.265 357 T C -0.476 174.226 174.700 0.002 0.000 1.039 357 T CA 1.826 63.919 62.100 -0.012 0.000 1.150 357 T CB -1.090 67.769 68.868 -0.016 0.000 0.864 357 T HN 0.680 nan 8.240 nan 0.000 0.427 358 P HA -0.064 nan 4.420 nan 0.000 0.218 358 P C 1.711 179.013 177.300 0.004 0.000 1.146 358 P CA 0.958 64.057 63.100 -0.000 0.000 0.813 358 P CB -0.206 31.486 31.700 -0.013 0.000 0.778 359 C N -0.746 118.557 119.300 0.005 0.000 2.480 359 C HA 0.222 4.682 4.460 -0.000 0.000 0.304 359 C C 2.958 177.959 174.990 0.019 0.000 1.399 359 C CA 0.293 59.315 59.018 0.007 0.000 1.900 359 C CB -1.240 26.503 27.740 0.005 0.000 2.194 359 C HN 0.065 nan 8.230 nan 0.000 0.550 360 R N 0.689 121.196 120.500 0.012 0.000 2.096 360 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 360 R C 1.969 178.282 176.300 0.020 0.000 1.139 360 R CA 2.401 58.506 56.100 0.008 0.000 0.952 360 R CB -0.254 30.043 30.300 -0.005 0.000 0.854 360 R HN 0.629 nan 8.270 nan 0.000 0.436 361 E N -1.223 118.994 120.200 0.027 0.000 2.162 361 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 361 E C 1.933 178.588 176.600 0.092 0.000 0.953 361 E CA 0.800 57.227 56.400 0.044 0.000 0.849 361 E CB -0.342 29.377 29.700 0.032 0.000 0.810 361 E HN 0.518 nan 8.360 nan 0.000 0.470 362 G N 2.405 111.255 108.800 0.084 0.000 2.604 362 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 362 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 362 G C 1.800 176.770 174.900 0.117 0.000 1.265 362 G CA 2.185 47.348 45.100 0.105 0.000 0.804 362 G HN 0.253 nan 8.290 nan 0.000 0.579 363 V N -1.130 118.827 119.914 0.073 0.000 2.379 363 V HA 0.297 4.417 4.120 -0.000 0.000 0.245 363 V C 2.791 178.954 176.094 0.115 0.000 1.044 363 V CA 2.081 64.434 62.300 0.087 0.000 1.036 363 V CB -0.731 31.122 31.823 0.050 0.000 0.664 363 V HN 0.451 nan 8.190 nan 0.000 0.453 364 A N 0.108 122.981 122.820 0.088 0.000 2.169 364 A HA 0.472 4.792 4.320 -0.000 0.000 0.212 364 A C 2.023 179.659 177.584 0.086 0.000 1.153 364 A CA 1.164 53.251 52.037 0.083 0.000 0.756 364 A CB -0.662 18.366 19.000 0.046 0.000 0.813 364 A HN 0.719 nan 8.150 nan 0.000 0.471 365 G N -1.443 107.415 108.800 0.097 0.000 2.797 365 G HA2 0.256 4.216 3.960 -0.000 0.000 0.211 365 G HA3 0.256 4.216 3.960 -0.000 0.000 0.211 365 G C 1.154 176.120 174.900 0.110 0.000 1.236 365 G CA 0.467 45.610 45.100 0.072 0.000 0.833 365 G HN 0.196 nan 8.290 nan 0.000 0.624 366 F N 1.441 121.402 119.950 0.018 0.000 1.999 366 F HA 0.148 4.675 4.527 -0.000 0.000 0.293 366 F C 2.995 178.811 175.800 0.026 0.000 1.173 366 F CA 1.338 59.344 58.000 0.010 0.000 1.162 366 F CB -0.667 38.333 39.000 0.000 0.000 0.981 366 F HN -0.020 nan 8.300 nan 0.000 0.479 367 M N -0.265 119.532 119.600 0.328 0.000 2.609 367 M HA -0.345 4.135 4.480 -0.000 0.000 0.261 367 M C 2.321 178.793 176.300 0.287 0.000 1.061 367 M CA 2.692 58.131 55.300 0.231 0.000 1.068 367 M CB -1.299 31.419 32.600 0.196 0.000 1.258 367 M HN 0.267 nan 8.290 nan 0.000 0.471 368 V N 1.029 121.092 119.914 0.248 0.000 2.324 368 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 368 V C 1.989 178.132 176.094 0.081 0.000 1.060 368 V CA 2.424 64.853 62.300 0.216 0.000 1.042 368 V CB -0.690 31.266 31.823 0.221 0.000 0.650 368 V HN 0.494 nan 8.190 nan 0.000 0.450 369 N N -0.012 118.740 118.700 0.087 0.000 2.166 369 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 369 N C 1.803 177.283 175.510 -0.051 0.000 1.019 369 N CA 1.754 54.810 53.050 0.010 0.000 0.856 369 N CB -0.408 38.092 38.487 0.023 0.000 0.993 369 N HN 0.410 nan 8.380 nan 0.000 0.426 370 L N 0.115 121.347 121.223 0.015 0.000 1.955 370 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 370 L C 2.152 178.881 176.870 -0.235 0.000 1.072 370 L CA 1.555 56.350 54.840 -0.074 0.000 0.755 370 L CB -1.360 40.644 42.059 -0.092 0.000 0.888 370 L HN 0.068 nan 8.230 nan 0.000 0.432 371 F N 0.337 120.086 119.950 -0.335 0.000 2.115 371 F HA -0.297 4.230 4.527 -0.000 0.000 0.300 371 F C 2.619 177.766 175.800 -1.089 0.000 1.092 371 F CA 1.630 59.254 58.000 -0.627 0.000 1.245 371 F CB -0.771 37.834 39.000 -0.659 0.000 0.995 371 F HN 0.121 nan 8.300 nan 0.000 0.481 372 A N -0.360 121.872 122.820 -0.979 0.000 1.851 372 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 372 A C 2.239 179.676 177.584 -0.245 0.000 1.195 372 A CA 2.053 53.668 52.037 -0.704 0.000 0.622 372 A CB -0.879 17.963 19.000 -0.264 0.000 0.831 372 A HN 0.351 nan 8.150 nan 0.000 0.444 373 K N -0.443 119.853 120.400 -0.174 0.000 1.977 373 K HA -0.188 4.132 4.320 -0.000 0.000 0.218 373 K C 1.993 178.539 176.600 -0.091 0.000 1.051 373 K CA 2.012 58.247 56.287 -0.087 0.000 0.953 373 K CB -0.441 32.019 32.500 -0.066 0.000 0.727 373 K HN 0.501 nan 8.250 nan 0.000 0.445 374 I N 0.029 120.518 120.570 -0.135 0.000 2.399 374 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 374 I C 1.518 177.584 176.117 -0.085 0.000 1.146 374 I CA 1.945 63.180 61.300 -0.108 0.000 1.412 374 I CB -0.243 37.673 38.000 -0.139 0.000 1.076 374 I HN 0.336 nan 8.210 nan 0.000 0.432 375 G N -0.584 108.147 108.800 -0.116 0.000 3.141 375 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 375 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 375 G C 0.815 175.797 174.900 0.137 0.000 1.170 375 G CA 0.526 45.639 45.100 0.022 0.000 0.769 375 G HN 0.424 nan 8.290 nan 0.000 0.546 376 T N -0.040 114.561 114.554 0.079 0.000 3.182 376 T HA 0.381 4.731 4.350 -0.000 0.000 0.277 376 T C 1.613 176.342 174.700 0.049 0.000 1.013 376 T CA 0.250 62.405 62.100 0.092 0.000 0.900 376 T CB 0.606 69.531 68.868 0.095 0.000 1.098 376 T HN 0.673 nan 8.240 nan 0.000 0.543 377 G N 2.435 111.253 108.800 0.031 0.000 2.258 377 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.274 377 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.274 377 G C 0.800 175.709 174.900 0.014 0.000 1.021 377 G CA 0.131 45.243 45.100 0.020 0.000 0.798 377 G HN 0.461 nan 8.290 nan 0.000 0.507 378 Q N -0.390 119.415 119.800 0.008 0.000 2.360 378 Q HA 0.227 4.567 4.340 -0.000 0.000 0.202 378 Q C 1.488 177.485 176.000 -0.005 0.000 0.915 378 Q CA 0.757 56.563 55.803 0.005 0.000 0.943 378 Q CB 0.743 29.485 28.738 0.007 0.000 1.064 378 Q HN 0.652 nan 8.270 nan 0.000 0.511 379 G N 0.621 109.414 108.800 -0.012 0.000 2.425 379 G HA2 0.438 4.398 3.960 -0.000 0.000 0.302 379 G HA3 0.438 4.398 3.960 -0.000 0.000 0.302 379 G C -0.581 174.315 174.900 -0.007 0.000 1.159 379 G CA -0.314 44.776 45.100 -0.018 0.000 0.865 379 G HN -0.005 nan 8.290 nan 0.000 0.515 380 E N -0.389 119.807 120.200 -0.007 0.000 2.264 380 E HA 0.270 4.620 4.350 -0.000 0.000 0.260 380 E C 0.885 177.483 176.600 -0.004 0.000 0.961 380 E CA -0.769 55.630 56.400 -0.002 0.000 0.834 380 E CB 2.134 31.833 29.700 -0.001 0.000 1.230 380 E HN 0.605 nan 8.360 nan 0.000 0.412 381 E N 0.878 121.078 120.200 -0.000 0.000 2.147 381 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 381 E C 1.030 177.621 176.600 -0.014 0.000 1.005 381 E CA 1.613 58.011 56.400 -0.002 0.000 0.810 381 E CB 0.157 29.856 29.700 -0.001 0.000 0.736 381 E HN 0.339 nan 8.360 nan 0.000 0.460 382 K N 0.484 120.876 120.400 -0.013 0.000 2.009 382 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 382 K C 1.878 178.463 176.600 -0.026 0.000 1.049 382 K CA 1.559 57.836 56.287 -0.017 0.000 0.929 382 K CB -0.294 32.202 32.500 -0.007 0.000 0.714 382 K HN 0.218 nan 8.250 nan 0.000 0.440 383 D N 1.089 121.475 120.400 -0.023 0.000 2.126 383 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 383 D C 2.130 178.387 176.300 -0.072 0.000 1.001 383 D CA 1.222 55.200 54.000 -0.036 0.000 0.841 383 D CB -0.509 40.268 40.800 -0.038 0.000 0.949 383 D HN -0.051 nan 8.370 nan 0.000 0.446 384 V N 1.523 121.399 119.914 -0.062 0.000 2.252 384 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 384 V C 2.341 178.364 176.094 -0.117 0.000 1.056 384 V CA 2.033 64.281 62.300 -0.085 0.000 1.022 384 V CB -0.512 31.286 31.823 -0.043 0.000 0.641 384 V HN 0.255 nan 8.190 nan 0.000 0.445 385 E N -0.145 120.002 120.200 -0.087 0.000 2.160 385 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 385 E C 2.028 178.563 176.600 -0.109 0.000 0.991 385 E CA 1.332 57.678 56.400 -0.089 0.000 0.810 385 E CB -0.240 29.423 29.700 -0.061 0.000 0.742 385 E HN 0.636 nan 8.360 nan 0.000 0.466 386 N N 0.823 119.454 118.700 -0.116 0.000 2.173 386 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 386 N C 1.989 177.359 175.510 -0.234 0.000 1.025 386 N CA 0.569 53.523 53.050 -0.160 0.000 0.852 386 N CB -0.280 38.129 38.487 -0.129 0.000 0.998 386 N HN 0.105 nan 8.380 nan 0.000 0.427 387 L N 2.371 123.460 121.223 -0.224 0.000 2.081 387 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 387 L C 2.190 178.939 176.870 -0.202 0.000 1.080 387 L CA 1.857 56.552 54.840 -0.241 0.000 0.754 387 L CB -0.846 41.047 42.059 -0.276 0.000 0.893 387 L HN 0.106 nan 8.230 nan 0.000 0.433 388 E N -0.103 119.986 120.200 -0.186 0.000 2.051 388 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 388 E C 2.055 178.576 176.600 -0.131 0.000 0.991 388 E CA 1.682 57.990 56.400 -0.154 0.000 0.799 388 E CB -0.397 29.217 29.700 -0.144 0.000 0.748 388 E HN 0.568 nan 8.360 nan 0.000 0.449 389 A N 0.243 122.978 122.820 -0.143 0.000 1.970 389 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 389 A C 2.231 179.726 177.584 -0.147 0.000 1.170 389 A CA 0.881 52.841 52.037 -0.128 0.000 0.645 389 A CB -0.527 18.400 19.000 -0.122 0.000 0.816 389 A HN 0.337 nan 8.150 nan 0.000 0.447 390 L N -0.441 120.657 121.223 -0.208 0.000 2.083 390 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 390 L C 2.477 179.262 176.870 -0.142 0.000 1.083 390 L CA 0.868 55.571 54.840 -0.228 0.000 0.752 390 L CB -0.624 41.229 42.059 -0.342 0.000 0.899 390 L HN 0.393 nan 8.230 nan 0.000 0.433 391 L N 0.231 121.384 121.223 -0.116 0.000 1.963 391 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 391 L C -0.186 176.640 176.870 -0.073 0.000 1.076 391 L CA 1.784 56.575 54.840 -0.081 0.000 0.772 391 L CB -2.107 39.920 42.059 -0.054 0.000 0.892 391 L HN 0.258 nan 8.230 nan 0.000 0.435 392 P HA -0.146 nan 4.420 nan 0.000 0.228 392 P C 1.686 178.958 177.300 -0.048 0.000 1.151 392 P CA 1.325 64.399 63.100 -0.042 0.000 0.770 392 P CB 0.084 31.764 31.700 -0.035 0.000 0.786 393 L N -1.607 119.579 121.223 -0.062 0.000 2.418 393 L HA 0.047 4.387 4.340 -0.000 0.000 0.218 393 L C 2.461 179.299 176.870 -0.053 0.000 1.125 393 L CA 0.785 55.592 54.840 -0.054 0.000 0.835 393 L CB -0.239 41.782 42.059 -0.063 0.000 0.953 393 L HN -0.107 nan 8.230 nan 0.000 0.454 394 I N -1.492 119.037 120.570 -0.069 0.000 3.196 394 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 394 I C 2.307 178.361 176.117 -0.105 0.000 1.105 394 I CA 0.323 61.576 61.300 -0.079 0.000 1.482 394 I CB -0.127 37.818 38.000 -0.091 0.000 1.400 394 I HN 0.119 nan 8.210 nan 0.000 0.464 395 E N 1.655 121.772 120.200 -0.138 0.000 2.149 395 E HA -0.292 4.057 4.350 -0.000 0.000 0.215 395 E C 2.021 178.542 176.600 -0.132 0.000 1.055 395 E CA 2.226 58.507 56.400 -0.199 0.000 0.870 395 E CB -0.351 29.259 29.700 -0.149 0.000 0.764 395 E HN 0.516 nan 8.360 nan 0.000 0.463 396 G N 0.841 109.604 108.800 -0.061 0.000 2.639 396 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 396 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 396 G C 0.246 175.128 174.900 -0.030 0.000 1.267 396 G CA 1.225 46.310 45.100 -0.025 0.000 0.801 396 G HN 0.242 nan 8.290 nan 0.000 0.592 397 R N 0.005 120.488 120.500 -0.028 0.000 2.337 397 R HA 0.732 5.072 4.340 -0.000 0.000 0.319 397 R C -0.746 175.548 176.300 -0.009 0.000 0.954 397 R CA -0.272 55.822 56.100 -0.009 0.000 0.840 397 R CB 1.707 32.008 30.300 0.001 0.000 1.164 397 R HN 0.207 nan 8.270 nan 0.000 0.472 398 S N 1.037 116.739 115.700 0.004 0.000 2.971 398 S HA 0.439 4.909 4.470 -0.000 0.000 0.320 398 S C -0.480 174.201 174.600 0.133 0.000 1.111 398 S CA -0.651 57.571 58.200 0.038 0.000 0.870 398 S CB 0.494 63.691 63.200 -0.006 0.000 1.331 398 S HN 0.499 nan 8.310 nan 0.000 0.635 399 F N 1.498 121.416 119.950 -0.052 0.000 2.383 399 F HA 0.337 4.864 4.527 -0.000 0.000 0.287 399 F C 0.891 176.661 175.800 -0.050 0.000 1.069 399 F CA -0.517 57.452 58.000 -0.051 0.000 1.402 399 F CB -0.100 38.870 39.000 -0.051 0.000 1.116 399 F HN 0.711 nan 8.300 nan 0.000 0.549 400 C N -0.427 118.845 119.300 -0.047 0.000 2.913 400 C HA 0.607 5.066 4.460 -0.000 0.000 0.322 400 C C -1.905 173.044 174.990 -0.067 0.000 1.292 400 C CA -1.786 57.151 59.018 -0.135 0.000 1.649 400 C CB 0.962 28.633 27.740 -0.115 0.000 2.139 400 C HN 0.144 nan 8.230 nan 0.000 0.475 401 P HA 0.046 nan 4.420 nan 0.000 0.242 401 P C 1.410 178.675 177.300 -0.058 0.000 1.197 401 P CA 0.354 63.420 63.100 -0.057 0.000 0.765 401 P CB -0.115 31.598 31.700 0.021 0.000 0.936 402 L N -0.167 121.062 121.223 0.009 0.000 2.017 402 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 402 L C 2.249 179.049 176.870 -0.115 0.000 1.073 402 L CA 1.858 56.735 54.840 0.062 0.000 0.745 402 L CB -0.775 41.375 42.059 0.151 0.000 0.894 402 L HN -0.018 nan 8.230 nan 0.000 0.432 403 A N -0.321 122.419 122.820 -0.134 0.000 1.883 403 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 403 A C 1.805 179.163 177.584 -0.377 0.000 1.186 403 A CA 2.276 54.191 52.037 -0.204 0.000 0.624 403 A CB -1.020 17.897 19.000 -0.138 0.000 0.822 403 A HN 0.569 nan 8.150 nan 0.000 0.444 404 D N -0.025 120.079 120.400 -0.493 0.000 2.133 404 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 404 D C 2.145 177.823 176.300 -1.036 0.000 0.997 404 D CA 1.812 55.214 54.000 -0.996 0.000 0.840 404 D CB -0.231 39.836 40.800 -1.221 0.000 0.947 404 D HN 0.478 nan 8.370 nan 0.000 0.452 405 A N 0.348 122.827 122.820 -0.569 0.000 2.019 405 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 405 A C 2.184 179.375 177.584 -0.655 0.000 1.164 405 A CA 1.821 53.672 52.037 -0.310 0.000 0.644 405 A CB -0.592 18.368 19.000 -0.066 0.000 0.805 405 A HN 0.258 nan 8.150 nan 0.000 0.449 406 A N -0.376 121.956 122.820 -0.812 0.000 2.021 406 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 406 A C 2.162 179.582 177.584 -0.274 0.000 1.163 406 A CA 1.489 53.077 52.037 -0.748 0.000 0.676 406 A CB -0.671 18.041 19.000 -0.481 0.000 0.818 406 A HN 1.064 nan 8.150 nan 0.000 0.453 407 V N -5.092 114.662 119.914 -0.267 0.000 2.825 407 V HA -0.016 4.104 4.120 -0.000 0.000 0.246 407 V C 2.064 178.169 176.094 0.018 0.000 1.068 407 V CA 0.479 62.702 62.300 -0.128 0.000 1.088 407 V CB -1.057 30.646 31.823 -0.200 0.000 0.733 407 V HN 0.570 nan 8.190 nan 0.000 0.468 408 W N 1.851 123.133 121.300 -0.029 0.000 2.329 408 W HA 0.025 4.685 4.660 -0.000 0.000 0.324 408 W C 0.270 176.818 176.519 0.048 0.000 1.222 408 W CA 2.195 59.545 57.345 0.009 0.000 1.270 408 W CB -2.514 26.953 29.460 0.013 0.000 1.167 408 W HN 0.356 nan 8.180 nan 0.000 0.467 409 P HA -0.125 nan 4.420 nan 0.000 0.219 409 P C 1.733 179.177 177.300 0.240 0.000 1.146 409 P CA 1.723 64.972 63.100 0.249 0.000 0.808 409 P CB -0.119 31.716 31.700 0.224 0.000 0.779 410 V N 1.254 121.304 119.914 0.227 0.000 2.273 410 V HA -0.181 3.939 4.120 -0.000 0.000 0.242 410 V C 2.853 179.057 176.094 0.183 0.000 1.035 410 V CA 1.765 64.227 62.300 0.271 0.000 1.013 410 V CB -1.291 30.714 31.823 0.304 0.000 0.652 410 V HN 0.087 nan 8.190 nan 0.000 0.452 411 K N 0.579 121.064 120.400 0.141 0.000 2.052 411 K HA -0.269 4.051 4.320 -0.000 0.000 0.215 411 K C 2.117 178.768 176.600 0.086 0.000 1.053 411 K CA 2.260 58.603 56.287 0.093 0.000 0.934 411 K CB -0.802 31.785 32.500 0.144 0.000 0.717 411 K HN 0.510 nan 8.250 nan 0.000 0.450 412 G N 0.189 109.080 108.800 0.151 0.000 2.418 412 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 412 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 412 G C 1.552 176.587 174.900 0.226 0.000 1.158 412 G CA 1.281 46.473 45.100 0.155 0.000 0.771 412 G HN 0.546 nan 8.290 nan 0.000 0.545 413 S N 0.210 116.087 115.700 0.296 0.000 2.399 413 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 413 S C 2.242 177.082 174.600 0.400 0.000 1.022 413 S CA 1.044 59.518 58.200 0.457 0.000 0.983 413 S CB -0.240 63.215 63.200 0.426 0.000 0.803 413 S HN 0.063 nan 8.310 nan 0.000 0.480 414 L N 1.978 123.253 121.223 0.086 0.000 2.072 414 L HA 0.219 4.559 4.340 -0.000 0.000 0.205 414 L C 2.815 179.641 176.870 -0.072 0.000 1.079 414 L CA 1.491 56.260 54.840 -0.119 0.000 0.752 414 L CB -1.311 40.603 42.059 -0.241 0.000 0.906 414 L HN 0.376 nan 8.230 nan 0.000 0.436 415 R N -1.298 119.130 120.500 -0.120 0.000 2.127 415 R HA -0.175 4.164 4.340 -0.000 0.000 0.238 415 R C 1.585 177.642 176.300 -0.406 0.000 1.134 415 R CA 1.394 57.319 56.100 -0.291 0.000 0.975 415 R CB -0.009 30.041 30.300 -0.417 0.000 0.865 415 R HN 0.492 nan 8.270 nan 0.000 0.447 416 H N -2.556 116.466 119.070 -0.080 0.000 2.827 416 H HA 0.112 4.668 4.556 -0.000 0.000 0.269 416 H C -0.055 174.789 175.328 -0.806 0.000 1.031 416 H CA 0.325 56.094 56.048 -0.465 0.000 1.202 416 H CB 0.739 30.101 29.762 -0.667 0.000 1.511 416 H HN 0.158 nan 8.280 nan 0.000 0.517 417 F N -0.246 119.810 119.950 0.178 0.000 2.856 417 F HA 0.261 4.788 4.527 -0.000 0.000 0.333 417 F C 1.698 177.621 175.800 0.206 0.000 1.200 417 F CA -0.444 57.676 58.000 0.201 0.000 1.128 417 F CB 0.500 39.657 39.000 0.263 0.000 1.172 417 F HN -0.190 nan 8.300 nan 0.000 0.511 418 K N 1.537 122.047 120.400 0.183 0.000 2.089 418 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 418 K C 1.642 178.351 176.600 0.182 0.000 1.048 418 K CA 2.473 58.805 56.287 0.076 0.000 0.926 418 K CB -0.109 32.374 32.500 -0.029 0.000 0.714 418 K HN 0.388 nan 8.250 nan 0.000 0.448 419 D N -0.059 120.439 120.400 0.163 0.000 2.149 419 D HA -0.263 4.376 4.640 -0.000 0.000 0.198 419 D C 1.854 178.270 176.300 0.193 0.000 0.990 419 D CA 1.247 55.334 54.000 0.146 0.000 0.839 419 D CB -0.445 40.421 40.800 0.111 0.000 0.948 419 D HN 0.412 nan 8.370 nan 0.000 0.460 420 Q N -0.796 119.168 119.800 0.274 0.000 2.226 420 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 420 Q C 1.713 177.818 176.000 0.175 0.000 0.975 420 Q CA 1.070 57.006 55.803 0.223 0.000 0.866 420 Q CB -0.040 28.851 28.738 0.256 0.000 0.915 420 Q HN 0.353 nan 8.270 nan 0.000 0.440 421 Y N -0.368 119.982 120.300 0.083 0.000 2.206 421 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 421 Y C 1.850 177.759 175.900 0.015 0.000 1.123 421 Y CA 0.918 59.041 58.100 0.037 0.000 1.142 421 Y CB -0.108 38.357 38.460 0.008 0.000 1.006 421 Y HN 0.061 nan 8.280 nan 0.000 0.518 422 L N -0.830 120.512 121.223 0.197 0.000 2.191 422 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 422 L C 2.587 179.502 176.870 0.074 0.000 1.103 422 L CA 0.920 55.821 54.840 0.102 0.000 0.769 422 L CB -0.909 41.195 42.059 0.074 0.000 0.908 422 L HN 0.205 nan 8.230 nan 0.000 0.438 423 A N 0.612 123.481 122.820 0.082 0.000 1.841 423 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 423 A C 2.087 179.696 177.584 0.042 0.000 1.199 423 A CA 1.671 53.744 52.037 0.059 0.000 0.621 423 A CB -0.832 18.206 19.000 0.065 0.000 0.835 423 A HN 0.271 nan 8.150 nan 0.000 0.445 424 L N -0.362 120.881 121.223 0.034 0.000 2.261 424 L HA -0.130 4.209 4.340 -0.000 0.000 0.216 424 L C 2.766 179.647 176.870 0.017 0.000 1.114 424 L CA 1.642 56.493 54.840 0.019 0.000 0.777 424 L CB -0.821 41.238 42.059 0.000 0.000 0.910 424 L HN 0.452 nan 8.230 nan 0.000 0.440 425 A N -0.380 122.454 122.820 0.023 0.000 1.843 425 A HA -0.090 4.230 4.320 -0.000 0.000 0.213 425 A C 2.372 179.967 177.584 0.018 0.000 1.239 425 A CA 0.794 52.841 52.037 0.017 0.000 0.606 425 A CB -0.420 18.594 19.000 0.022 0.000 0.903 425 A HN 0.259 nan 8.150 nan 0.000 0.455 426 R N 0.133 120.647 120.500 0.024 0.000 2.211 426 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 426 R C 0.964 177.275 176.300 0.019 0.000 1.144 426 R CA 1.650 57.762 56.100 0.021 0.000 0.992 426 R CB -0.184 30.130 30.300 0.024 0.000 0.869 426 R HN 0.674 nan 8.270 nan 0.000 0.462 427 E N -0.187 120.025 120.200 0.021 0.000 2.538 427 E HA 0.084 4.434 4.350 -0.000 0.000 0.207 427 E C -0.389 176.222 176.600 0.018 0.000 1.002 427 E CA -0.282 56.130 56.400 0.020 0.000 0.952 427 E CB 0.786 30.500 29.700 0.023 0.000 1.031 427 E HN -0.018 nan 8.360 nan 0.000 0.476 428 K N 1.085 121.495 120.400 0.017 0.000 3.012 428 K HA -0.221 4.099 4.320 -0.000 0.000 0.259 428 K C -0.668 175.944 176.600 0.020 0.000 0.989 428 K CA 0.854 57.151 56.287 0.016 0.000 0.728 428 K CB -1.686 30.823 32.500 0.014 0.000 1.260 428 K HN 0.268 nan 8.250 nan 0.000 0.480 429 R N 0.781 121.294 120.500 0.022 0.000 2.393 429 R HA 0.331 4.670 4.340 -0.000 0.000 0.310 429 R C -1.996 174.322 176.300 0.031 0.000 0.968 429 R CA -1.833 54.282 56.100 0.025 0.000 0.867 429 R CB 1.136 31.451 30.300 0.025 0.000 1.124 429 R HN -0.035 nan 8.270 nan 0.000 0.450 430 P HA -0.015 nan 4.420 nan 0.000 0.274 430 P C -0.089 177.244 177.300 0.054 0.000 1.260 430 P CA -0.431 62.702 63.100 0.055 0.000 0.793 430 P CB 0.441 32.177 31.700 0.060 0.000 1.048 431 V N -3.007 116.954 119.914 0.079 0.000 2.843 431 V HA 0.251 4.371 4.120 -0.000 0.000 0.305 431 V C -1.990 174.129 176.094 0.042 0.000 1.065 431 V CA -1.595 60.744 62.300 0.064 0.000 1.116 431 V CB -0.863 31.021 31.823 0.102 0.000 0.968 431 V HN 0.478 nan 8.190 nan 0.000 0.487 432 P HA 0.285 nan 4.420 nan 0.000 0.271 432 P C -0.712 176.591 177.300 0.006 0.000 1.216 432 P CA -0.295 62.815 63.100 0.017 0.000 0.776 432 P CB 0.563 32.271 31.700 0.015 0.000 0.881 433 R N 2.649 123.151 120.500 0.002 0.000 3.057 433 R HA 0.318 4.658 4.340 -0.000 0.000 0.291 433 R C -1.731 174.566 176.300 -0.005 0.000 1.394 433 R CA -1.490 54.603 56.100 -0.011 0.000 1.630 433 R CB -0.471 29.820 30.300 -0.015 0.000 1.268 433 R HN 0.533 nan 8.270 nan 0.000 0.621 434 P HA 0.050 nan 4.420 nan 0.000 0.271 434 P C -0.122 177.187 177.300 0.015 0.000 1.233 434 P CA -0.217 62.889 63.100 0.009 0.000 0.789 434 P CB 0.868 32.574 31.700 0.009 0.000 0.951 435 S N 0.551 116.272 115.700 0.036 0.000 2.474 435 S HA 0.212 4.682 4.470 -0.000 0.000 0.276 435 S C 0.633 175.285 174.600 0.086 0.000 1.227 435 S CA -0.507 57.734 58.200 0.068 0.000 1.050 435 S CB -0.504 62.747 63.200 0.086 0.000 0.939 435 S HN 0.319 nan 8.310 nan 0.000 0.490 436 L N 5.712 127.001 121.223 0.109 0.000 2.858 436 L HA 0.489 4.829 4.340 -0.000 0.000 0.251 436 L C -0.314 176.690 176.870 0.223 0.000 1.149 436 L CA -0.103 54.802 54.840 0.109 0.000 0.955 436 L CB 0.493 42.576 42.059 0.039 0.000 1.289 436 L HN 0.784 nan 8.230 nan 0.000 0.542 437 W N 0.226 121.515 121.300 -0.020 0.000 2.936 437 W HA 0.710 5.369 4.660 -0.000 0.000 0.338 437 W C -0.652 175.859 176.519 -0.013 0.000 1.121 437 W CA -1.569 55.765 57.345 -0.018 0.000 1.209 437 W CB 0.804 30.251 29.460 -0.022 0.000 1.420 437 W HN -0.186 nan 8.180 nan 0.000 0.516 438 R N 0.000 120.387 120.500 -0.188 0.000 2.786 438 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 438 R CA 0.000 55.907 56.100 -0.321 0.000 0.921 438 R CB 0.000 30.206 30.300 -0.156 0.000 0.687 438 R HN 0.000 nan 8.270 nan 0.000 0.535