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 1xvf_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N 0.470 120.073 119.600 0.004 0.000 2.091 3 M HA 0.153 4.633 4.480 -0.000 0.000 0.259 3 M C 1.343 177.646 176.300 0.005 0.000 1.076 3 M CA 1.884 57.187 55.300 0.004 0.000 1.111 3 M CB -0.957 31.645 32.600 0.004 0.000 1.291 3 M HN 0.408 nan 8.290 nan 0.000 0.417 4 L N 0.571 121.797 121.223 0.005 0.000 2.567 4 L HA 0.437 4.777 4.340 -0.000 0.000 0.225 4 L C 1.079 177.952 176.870 0.005 0.000 1.119 4 L CA 1.045 55.888 54.840 0.005 0.000 0.871 4 L CB -0.539 41.523 42.059 0.005 0.000 1.036 4 L HN 0.817 nan 8.230 nan 0.000 0.459 5 G N -0.799 108.004 108.800 0.005 0.000 2.795 5 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.664 5 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.664 5 G C 0.438 175.341 174.900 0.005 0.000 1.381 5 G CA 0.277 45.380 45.100 0.005 0.000 0.853 5 G HN 0.226 nan 8.290 nan 0.000 0.545 6 E N -0.155 120.048 120.200 0.005 0.000 2.127 6 E HA 0.259 4.609 4.350 -0.000 0.000 0.191 6 E C 1.621 178.224 176.600 0.005 0.000 0.964 6 E CA 1.337 57.740 56.400 0.005 0.000 0.832 6 E CB -0.057 29.646 29.700 0.004 0.000 0.790 6 E HN 0.953 nan 8.360 nan 0.000 0.465 7 R N 1.066 121.569 120.500 0.005 0.000 2.484 7 R HA 0.163 4.503 4.340 -0.000 0.000 0.293 7 R C -0.471 175.832 176.300 0.006 0.000 1.023 7 R CA -0.102 56.002 56.100 0.006 0.000 1.037 7 R CB 0.159 30.462 30.300 0.006 0.000 0.951 7 R HN 0.213 nan 8.270 nan 0.000 0.418 8 R N 3.886 124.389 120.500 0.005 0.000 2.368 8 R HA 0.300 4.640 4.340 -0.000 0.000 0.302 8 R C -0.363 175.941 176.300 0.006 0.000 1.002 8 R CA -0.599 55.505 56.100 0.006 0.000 0.929 8 R CB 1.540 31.843 30.300 0.005 0.000 1.073 8 R HN 0.526 nan 8.270 nan 0.000 0.464 9 R N 0.918 121.422 120.500 0.006 0.000 2.393 9 R HA 0.193 4.532 4.340 -0.000 0.000 0.310 9 R C 1.144 177.449 176.300 0.007 0.000 0.968 9 R CA -0.422 55.683 56.100 0.007 0.000 0.867 9 R CB 1.632 31.937 30.300 0.008 0.000 1.124 9 R HN 0.879 nan 8.270 nan 0.000 0.450 10 G N 2.245 111.050 108.800 0.007 0.000 2.462 10 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 10 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 10 G C 1.059 175.963 174.900 0.007 0.000 1.121 10 G CA 0.540 45.644 45.100 0.007 0.000 0.758 10 G HN 0.432 nan 8.290 nan 0.000 0.559 11 L N 1.142 122.370 121.223 0.008 0.000 2.179 11 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 11 L C 2.726 179.600 176.870 0.008 0.000 1.096 11 L CA 2.410 57.255 54.840 0.008 0.000 0.779 11 L CB -0.109 41.955 42.059 0.009 0.000 0.922 11 L HN 0.307 nan 8.230 nan 0.000 0.443 12 T N -5.505 109.054 114.554 0.007 0.000 2.975 12 T HA 0.139 4.488 4.350 -0.000 0.000 0.257 12 T C 0.520 175.223 174.700 0.006 0.000 1.003 12 T CA -0.074 62.030 62.100 0.007 0.000 0.932 12 T CB -0.412 68.460 68.868 0.007 0.000 1.087 12 T HN 0.233 nan 8.240 nan 0.000 0.512 13 D N 3.026 123.430 120.400 0.006 0.000 2.338 13 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 13 D C -1.478 174.825 176.300 0.005 0.000 1.237 13 D CA -2.022 51.981 54.000 0.005 0.000 0.883 13 D CB 1.398 42.201 40.800 0.005 0.000 1.087 13 D HN -0.046 nan 8.370 nan 0.000 0.485 14 P HA -0.258 nan 4.420 nan 0.000 0.216 14 P C 0.985 178.288 177.300 0.004 0.000 1.167 14 P CA 1.226 64.328 63.100 0.004 0.000 0.914 14 P CB 0.163 31.865 31.700 0.004 0.000 0.793 15 E N -0.992 119.211 120.200 0.004 0.000 2.038 15 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 15 E C 1.944 178.547 176.600 0.004 0.000 1.000 15 E CA 1.535 57.937 56.400 0.004 0.000 0.803 15 E CB -0.486 29.216 29.700 0.004 0.000 0.750 15 E HN 0.095 nan 8.360 nan 0.000 0.448 16 M N 0.282 119.884 119.600 0.004 0.000 2.086 16 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 16 M C 2.446 178.749 176.300 0.005 0.000 1.067 16 M CA 1.657 56.959 55.300 0.005 0.000 1.116 16 M CB -0.186 32.417 32.600 0.005 0.000 1.348 16 M HN 0.234 nan 8.290 nan 0.000 0.407 17 A N 0.327 123.150 122.820 0.005 0.000 1.933 17 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 17 A C 2.364 179.951 177.584 0.005 0.000 1.175 17 A CA 1.907 53.948 52.037 0.005 0.000 0.628 17 A CB -0.963 18.040 19.000 0.005 0.000 0.814 17 A HN 0.507 nan 8.150 nan 0.000 0.444 18 A N -0.660 122.162 122.820 0.004 0.000 1.969 18 A HA 0.044 4.363 4.320 -0.000 0.000 0.218 18 A C 2.190 179.776 177.584 0.004 0.000 1.169 18 A CA 1.648 53.688 52.037 0.004 0.000 0.635 18 A CB -0.760 18.242 19.000 0.004 0.000 0.810 18 A HN 0.364 nan 8.150 nan 0.000 0.445 19 V N 0.131 120.047 119.914 0.004 0.000 2.358 19 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 19 V C 2.394 178.491 176.094 0.004 0.000 1.047 19 V CA 1.951 64.254 62.300 0.004 0.000 1.035 19 V CB -0.603 31.223 31.823 0.004 0.000 0.658 19 V HN 0.574 nan 8.190 nan 0.000 0.452 20 I N -0.523 120.049 120.570 0.004 0.000 2.202 20 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 20 I C 2.333 178.453 176.117 0.005 0.000 1.091 20 I CA 1.550 62.853 61.300 0.005 0.000 1.368 20 I CB -0.305 37.698 38.000 0.005 0.000 1.058 20 I HN 0.243 nan 8.210 nan 0.000 0.410 21 L N 0.615 121.841 121.223 0.004 0.000 2.079 21 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 21 L C 2.578 179.450 176.870 0.004 0.000 1.081 21 L CA 1.482 56.324 54.840 0.004 0.000 0.752 21 L CB -0.581 41.481 42.059 0.004 0.000 0.896 21 L HN 0.232 nan 8.230 nan 0.000 0.433 22 K N 0.375 120.777 120.400 0.003 0.000 2.209 22 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 22 K C 1.909 178.511 176.600 0.003 0.000 1.048 22 K CA 1.189 57.478 56.287 0.003 0.000 0.940 22 K CB -0.007 32.495 32.500 0.003 0.000 0.729 22 K HN 0.274 nan 8.250 nan 0.000 0.451 23 A N 0.589 123.411 122.820 0.003 0.000 2.169 23 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 23 A C 0.568 178.154 177.584 0.003 0.000 1.153 23 A CA -0.039 52.000 52.037 0.003 0.000 0.756 23 A CB -0.205 18.797 19.000 0.003 0.000 0.813 23 A HN 0.198 nan 8.150 nan 0.000 0.471 24 L N 1.748 122.973 121.223 0.003 0.000 2.461 24 L HA 0.194 4.533 4.340 -0.000 0.000 0.272 24 L C -1.535 175.337 176.870 0.002 0.000 1.197 24 L CA -1.479 53.363 54.840 0.003 0.000 0.836 24 L CB 0.156 42.217 42.059 0.004 0.000 1.105 24 L HN 0.256 nan 8.230 nan 0.000 0.477 25 P HA 0.185 nan 4.420 nan 0.000 0.276 25 P C 0.262 177.563 177.300 0.001 0.000 1.261 25 P CA -0.271 62.830 63.100 0.001 0.000 0.800 25 P CB 0.713 32.413 31.700 0.000 0.000 1.066 26 E N 0.045 120.245 120.200 -0.000 0.000 2.150 26 E HA 0.188 4.537 4.350 -0.000 0.000 0.193 26 E C 1.088 177.688 176.600 -0.000 0.000 0.985 26 E CA 1.328 57.728 56.400 0.000 0.000 0.814 26 E CB -0.298 29.402 29.700 -0.001 0.000 0.752 26 E HN 0.887 nan 8.360 nan 0.000 0.466 27 A N -0.763 122.057 122.820 -0.001 0.000 2.602 27 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 27 A C -2.840 174.743 177.584 -0.002 0.000 1.114 27 A CA -1.166 50.870 52.037 -0.002 0.000 0.683 27 A CB 0.686 19.684 19.000 -0.003 0.000 1.281 27 A HN 0.104 nan 8.150 nan 0.000 0.416 28 P HA 0.149 nan 4.420 nan 0.000 0.264 28 P C 0.392 177.688 177.300 -0.007 0.000 1.179 28 P CA 0.056 63.154 63.100 -0.004 0.000 0.763 28 P CB 0.310 32.008 31.700 -0.005 0.000 0.806 29 L N 0.816 122.035 121.223 -0.006 0.000 2.610 29 L HA 0.096 4.435 4.340 -0.000 0.000 0.232 29 L C 0.637 177.499 176.870 -0.015 0.000 1.149 29 L CA 0.929 55.764 54.840 -0.009 0.000 0.872 29 L CB -0.360 41.696 42.059 -0.005 0.000 0.992 29 L HN 0.451 nan 8.230 nan 0.000 0.447 30 D N -1.481 118.907 120.400 -0.019 0.000 2.812 30 D HA 0.141 4.781 4.640 -0.000 0.000 0.210 30 D C 0.351 176.630 176.300 -0.035 0.000 1.260 30 D CA -0.094 53.886 54.000 -0.032 0.000 0.817 30 D CB 1.852 42.629 40.800 -0.039 0.000 1.694 30 D HN -0.069 nan 8.370 nan 0.000 0.530 31 G N 2.076 110.850 108.800 -0.043 0.000 2.985 31 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.209 31 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.209 31 G C 0.747 175.615 174.900 -0.053 0.000 1.165 31 G CA -0.149 44.928 45.100 -0.039 0.000 0.776 31 G HN 0.346 nan 8.290 nan 0.000 0.541 32 N N 1.678 120.325 118.700 -0.088 0.000 2.605 32 N HA 0.020 4.760 4.740 -0.000 0.000 0.258 32 N C 0.722 176.191 175.510 -0.068 0.000 1.156 32 N CA -0.417 52.556 53.050 -0.128 0.000 1.008 32 N CB -0.574 37.738 38.487 -0.293 0.000 1.354 32 N HN 0.509 nan 8.380 nan 0.000 0.509 33 N N 0.215 118.901 118.700 -0.023 0.000 2.346 33 N HA 0.047 4.787 4.740 -0.000 0.000 0.225 33 N C -0.307 175.225 175.510 0.037 0.000 1.144 33 N CA -0.472 52.584 53.050 0.010 0.000 0.837 33 N CB 0.110 38.602 38.487 0.008 0.000 1.069 33 N HN 0.215 nan 8.380 nan 0.000 0.487 34 K N 1.482 121.921 120.400 0.064 0.000 2.389 34 K HA 0.229 4.549 4.320 -0.000 0.000 0.261 34 K C -0.183 176.529 176.600 0.187 0.000 1.014 34 K CA -0.752 55.596 56.287 0.102 0.000 0.920 34 K CB 0.859 33.419 32.500 0.101 0.000 1.149 34 K HN 0.287 nan 8.250 nan 0.000 0.444 35 M N 1.999 121.665 119.600 0.111 0.000 2.239 35 M HA 0.327 4.807 4.480 -0.000 0.000 0.348 35 M C 1.104 177.404 176.300 0.000 0.000 1.239 35 M CA 2.152 57.514 55.300 0.103 0.000 1.114 35 M CB -0.334 32.288 32.600 0.037 0.000 1.641 35 M HN 1.453 nan 8.290 nan 0.000 0.453 36 G N 5.541 114.284 108.800 -0.094 0.000 2.147 36 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 36 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 36 G C 0.053 174.610 174.900 -0.572 0.000 1.005 36 G CA 0.742 45.525 45.100 -0.528 0.000 0.713 36 G HN 1.039 nan 8.290 nan 0.000 0.515 37 Y N -0.499 119.717 120.300 -0.140 0.000 2.384 37 Y HA 0.099 4.648 4.550 -0.000 0.000 0.289 37 Y C 2.060 177.939 175.900 -0.035 0.000 1.152 37 Y CA 1.297 59.370 58.100 -0.045 0.000 1.258 37 Y CB -0.825 37.671 38.460 0.060 0.000 0.979 37 Y HN 0.623 nan 8.280 nan 0.000 0.549 38 F N -0.742 118.838 119.950 -0.616 0.000 2.797 38 F HA 0.436 4.963 4.527 -0.000 0.000 0.302 38 F C 0.001 175.718 175.800 -0.138 0.000 1.130 38 F CA -1.152 56.633 58.000 -0.359 0.000 1.387 38 F CB -0.889 37.772 39.000 -0.565 0.000 1.107 38 F HN -0.184 nan 8.300 nan 0.000 0.577 39 V N 1.781 121.339 119.914 -0.594 0.000 2.488 39 V HA 0.096 4.216 4.120 -0.000 0.000 0.277 39 V C 0.478 176.485 176.094 -0.144 0.000 1.046 39 V CA -0.495 61.617 62.300 -0.313 0.000 0.986 39 V CB 0.909 32.482 31.823 -0.418 0.000 0.989 39 V HN 0.257 nan 8.190 nan 0.000 0.475 40 T N 8.430 122.944 114.554 -0.066 0.000 2.761 40 T HA 0.177 4.527 4.350 -0.000 0.000 0.287 40 T C -2.176 172.466 174.700 -0.096 0.000 0.931 40 T CA -0.450 61.619 62.100 -0.053 0.000 1.164 40 T CB 0.308 69.158 68.868 -0.030 0.000 0.876 40 T HN 0.507 nan 8.240 nan 0.000 0.534 41 P HA 0.251 nan 4.420 nan 0.000 0.271 41 P C 0.656 177.857 177.300 -0.165 0.000 1.216 41 P CA -0.558 62.496 63.100 -0.076 0.000 0.776 41 P CB 0.784 32.486 31.700 0.003 0.000 0.881 42 R N 3.159 123.453 120.500 -0.343 0.000 2.093 42 R HA 0.052 4.392 4.340 -0.000 0.000 0.224 42 R C 0.289 176.183 176.300 -0.676 0.000 1.101 42 R CA 1.310 56.998 56.100 -0.686 0.000 0.979 42 R CB -0.073 29.419 30.300 -1.346 0.000 0.877 42 R HN 0.503 nan 8.270 nan 0.000 0.441 43 W N -0.490 120.824 121.300 0.024 0.000 2.901 43 W HA 0.354 5.014 4.660 -0.000 0.000 0.436 43 W C 1.732 178.263 176.519 0.021 0.000 1.613 43 W CA -0.272 57.088 57.345 0.025 0.000 1.538 43 W CB -0.291 29.189 29.460 0.032 0.000 1.983 43 W HN 0.023 nan 8.180 nan 0.000 0.692 44 K N 0.749 121.318 120.400 0.282 0.000 2.015 44 K HA -0.087 4.233 4.320 -0.000 0.000 0.216 44 K C 1.261 177.938 176.600 0.129 0.000 1.052 44 K CA 2.519 58.900 56.287 0.155 0.000 0.937 44 K CB -1.164 31.412 32.500 0.126 0.000 0.719 44 K HN 0.521 nan 8.250 nan 0.000 0.446 45 R N -0.905 119.684 120.500 0.150 0.000 2.854 45 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 45 R C -0.337 176.048 176.300 0.143 0.000 0.996 45 R CA -0.316 55.852 56.100 0.113 0.000 0.961 45 R CB 0.531 30.881 30.300 0.083 0.000 1.182 45 R HN 0.698 nan 8.270 nan 0.000 0.479 46 L N 1.838 123.117 121.223 0.094 0.000 2.525 46 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 46 L C 0.910 177.843 176.870 0.105 0.000 1.218 46 L CA 0.895 55.785 54.840 0.083 0.000 0.878 46 L CB 0.958 43.024 42.059 0.011 0.000 1.127 46 L HN 0.995 nan 8.230 nan 0.000 0.492 47 T N 0.144 114.792 114.554 0.157 0.000 2.934 47 T HA 0.290 4.639 4.350 -0.000 0.000 0.283 47 T C 0.804 175.544 174.700 0.066 0.000 1.005 47 T CA -0.352 61.838 62.100 0.150 0.000 1.041 47 T CB 1.118 70.142 68.868 0.261 0.000 1.042 47 T HN 0.746 nan 8.240 nan 0.000 0.505 48 E N -0.050 120.179 120.200 0.048 0.000 2.110 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 48 E C 1.536 178.020 176.600 -0.193 0.000 0.988 48 E CA 1.081 57.435 56.400 -0.078 0.000 0.804 48 E CB -0.266 29.421 29.700 -0.022 0.000 0.745 48 E HN 0.783 nan 8.360 nan 0.000 0.458 49 Y N 1.577 121.808 120.300 -0.117 0.000 2.128 49 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 49 Y C 1.741 177.589 175.900 -0.085 0.000 1.154 49 Y CA 2.222 60.281 58.100 -0.068 0.000 1.149 49 Y CB -0.286 38.280 38.460 0.176 0.000 0.976 49 Y HN 0.048 nan 8.280 nan 0.000 0.505 50 E N 0.171 120.202 120.200 -0.282 0.000 2.072 50 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 50 E C 2.425 178.812 176.600 -0.354 0.000 0.985 50 E CA 0.990 57.143 56.400 -0.412 0.000 0.801 50 E CB -0.363 29.242 29.700 -0.159 0.000 0.750 50 E HN 0.583 nan 8.360 nan 0.000 0.452 51 A N 1.169 123.831 122.820 -0.263 0.000 1.877 51 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 51 A C 2.138 179.563 177.584 -0.266 0.000 1.186 51 A CA 1.109 52.996 52.037 -0.250 0.000 0.620 51 A CB -0.619 18.270 19.000 -0.185 0.000 0.822 51 A HN 0.149 nan 8.150 nan 0.000 0.443 52 L N -0.822 120.201 121.223 -0.333 0.000 2.465 52 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 52 L C 2.115 178.831 176.870 -0.257 0.000 1.145 52 L CA 1.266 55.907 54.840 -0.332 0.000 0.834 52 L CB -0.354 41.366 42.059 -0.564 0.000 0.944 52 L HN 0.390 nan 8.230 nan 0.000 0.451 53 T N -1.926 112.445 114.554 -0.306 0.000 3.114 53 T HA 0.119 4.469 4.350 -0.000 0.000 0.240 53 T C 0.738 175.294 174.700 -0.239 0.000 0.983 53 T CA -0.206 61.736 62.100 -0.265 0.000 1.151 53 T CB 0.234 68.880 68.868 -0.371 0.000 0.974 53 T HN -0.160 nan 8.240 nan 0.000 0.442 54 V N 3.404 123.116 119.914 -0.336 0.000 2.557 54 V HA 0.009 4.129 4.120 -0.000 0.000 0.301 54 V C 0.356 176.242 176.094 -0.348 0.000 1.026 54 V CA 0.497 62.552 62.300 -0.408 0.000 1.137 54 V CB -1.062 30.408 31.823 -0.589 0.000 0.917 54 V HN 0.670 nan 8.190 nan 0.000 0.484 55 Y N 1.187 121.389 120.300 -0.163 0.000 4.929 55 Y HA -0.302 4.248 4.550 -0.000 0.000 0.252 55 Y C 1.688 177.557 175.900 -0.052 0.000 0.950 55 Y CA 0.639 58.590 58.100 -0.249 0.000 1.935 55 Y CB -2.215 36.100 38.460 -0.240 0.000 1.440 55 Y HN 0.679 nan 8.280 nan 0.000 0.567 56 A N 0.011 122.881 122.820 0.084 0.000 1.972 56 A HA -0.149 4.170 4.320 -0.000 0.000 0.219 56 A C 1.391 179.034 177.584 0.098 0.000 1.169 56 A CA 1.319 53.394 52.037 0.063 0.000 0.635 56 A CB -0.245 18.757 19.000 0.005 0.000 0.810 56 A HN 0.533 nan 8.150 nan 0.000 0.446 57 Q N 1.068 120.943 119.800 0.124 0.000 2.281 57 Q HA 0.157 4.497 4.340 -0.000 0.000 0.267 57 Q C -2.128 174.003 176.000 0.219 0.000 1.053 57 Q CA -1.882 53.966 55.803 0.075 0.000 0.905 57 Q CB 0.741 29.384 28.738 -0.158 0.000 1.195 57 Q HN 0.249 nan 8.270 nan 0.000 0.398 58 P HA -0.012 nan 4.420 nan 0.000 0.249 58 P C -0.993 176.496 177.300 0.316 0.000 1.686 58 P CA -0.028 63.242 63.100 0.282 0.000 0.873 58 P CB -0.109 31.779 31.700 0.312 0.000 1.828 59 N N 0.995 119.865 118.700 0.282 0.000 2.518 59 N HA 0.265 5.005 4.740 -0.000 0.000 0.266 59 N C 0.565 176.008 175.510 -0.111 0.000 1.196 59 N CA 0.003 53.129 53.050 0.127 0.000 0.947 59 N CB 0.731 39.325 38.487 0.178 0.000 1.098 59 N HN 0.200 nan 8.380 nan 0.000 0.450 60 A N 0.724 123.285 122.820 -0.432 0.000 2.257 60 A HA 0.192 4.512 4.320 -0.000 0.000 0.289 60 A C 0.879 178.321 177.584 -0.236 0.000 1.095 60 A CA -0.473 51.359 52.037 -0.341 0.000 0.836 60 A CB 0.218 18.982 19.000 -0.394 0.000 1.111 60 A HN 0.747 nan 8.150 nan 0.000 0.497 61 D N -0.129 120.266 120.400 -0.008 0.000 2.311 61 D HA -0.212 4.428 4.640 -0.000 0.000 0.212 61 D C 1.323 177.702 176.300 0.132 0.000 0.972 61 D CA 1.464 55.513 54.000 0.081 0.000 0.887 61 D CB -0.448 40.432 40.800 0.133 0.000 0.915 61 D HN 0.799 nan 8.370 nan 0.000 0.497 62 W N 0.645 121.999 121.300 0.089 0.000 2.961 62 W HA 0.264 4.924 4.660 -0.000 0.000 0.240 62 W C -0.205 176.405 176.519 0.152 0.000 1.305 62 W CA -0.575 56.831 57.345 0.101 0.000 1.465 62 W CB -0.649 28.852 29.460 0.068 0.000 1.135 62 W HN -0.102 nan 8.180 nan 0.000 0.688 63 I N 2.003 122.509 120.570 -0.106 0.000 2.420 63 I HA 0.343 4.513 4.170 -0.000 0.000 0.282 63 I C 0.702 176.928 176.117 0.182 0.000 1.019 63 I CA -1.107 60.197 61.300 0.007 0.000 1.130 63 I CB 1.186 39.065 38.000 -0.202 0.000 1.262 63 I HN -0.154 nan 8.210 nan 0.000 0.454 64 A N 4.849 127.833 122.820 0.273 0.000 2.538 64 A HA 0.191 4.510 4.320 -0.000 0.000 0.282 64 A C 1.443 179.200 177.584 0.289 0.000 0.945 64 A CA 1.363 53.533 52.037 0.223 0.000 1.041 64 A CB -0.720 18.318 19.000 0.064 0.000 0.791 64 A HN 1.373 nan 8.150 nan 0.000 0.445 65 G N 1.742 110.712 108.800 0.285 0.000 2.213 65 G HA2 0.044 4.004 3.960 -0.000 0.000 0.236 65 G HA3 0.044 4.004 3.960 -0.000 0.000 0.236 65 G C 1.094 176.283 174.900 0.482 0.000 0.991 65 G CA 0.409 45.764 45.100 0.424 0.000 0.629 65 G HN 2.231 nan 8.290 nan 0.000 0.517 66 G N -0.289 108.756 108.800 0.408 0.000 2.491 66 G HA2 0.504 4.464 3.960 -0.000 0.000 0.242 66 G HA3 0.504 4.464 3.960 -0.000 0.000 0.242 66 G C 1.025 175.954 174.900 0.049 0.000 1.266 66 G CA -0.033 45.230 45.100 0.272 0.000 0.844 66 G HN 0.619 nan 8.290 nan 0.000 0.571 67 L N 0.742 121.914 121.223 -0.084 0.000 2.590 67 L HA 0.193 4.533 4.340 -0.000 0.000 0.227 67 L C 1.044 177.868 176.870 -0.078 0.000 1.099 67 L CA -0.195 54.547 54.840 -0.163 0.000 0.872 67 L CB -0.060 41.760 42.059 -0.398 0.000 1.088 67 L HN 0.419 nan 8.230 nan 0.000 0.479 68 D N 0.117 120.476 120.400 -0.068 0.000 2.440 68 D HA 0.151 4.791 4.640 -0.000 0.000 0.269 68 D C -0.788 175.542 176.300 0.049 0.000 1.249 68 D CA -0.197 53.755 54.000 -0.080 0.000 1.055 68 D CB 1.164 41.847 40.800 -0.196 0.000 1.104 68 D HN 0.018 nan 8.370 nan 0.000 0.561 69 W N -1.311 119.958 121.300 -0.051 0.000 3.083 69 W HA 0.498 5.158 4.660 -0.000 0.000 0.333 69 W C -0.244 176.285 176.519 0.016 0.000 1.217 69 W CA -0.826 56.522 57.345 0.004 0.000 1.170 69 W CB 0.145 29.605 29.460 0.001 0.000 1.437 69 W HN 0.773 nan 8.180 nan 0.000 0.557 70 G N 1.570 110.619 108.800 0.416 0.000 2.781 70 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.683 70 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.683 70 G C -0.843 174.119 174.900 0.102 0.000 1.390 70 G CA -0.225 45.017 45.100 0.237 0.000 0.850 70 G HN 0.819 nan 8.290 nan 0.000 0.557 71 D N -0.644 119.771 120.400 0.025 0.000 2.371 71 D HA 0.381 5.021 4.640 -0.000 0.000 0.242 71 D C 0.794 177.075 176.300 -0.031 0.000 1.218 71 D CA -0.184 53.812 54.000 -0.007 0.000 0.945 71 D CB 0.319 41.108 40.800 -0.019 0.000 1.137 71 D HN 0.421 nan 8.370 nan 0.000 0.464 72 W N -0.404 121.038 121.300 0.236 0.000 2.079 72 W HA 0.071 4.731 4.660 -0.000 0.000 0.354 72 W C 2.086 178.631 176.519 0.043 0.000 1.302 72 W CA -0.122 57.302 57.345 0.131 0.000 1.281 72 W CB 0.347 29.890 29.460 0.139 0.000 1.165 72 W HN 0.392 nan 8.180 nan 0.000 0.603 73 T N -1.936 112.781 114.554 0.271 0.000 2.942 73 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 73 T C 0.415 175.164 174.700 0.082 0.000 1.062 73 T CA 0.657 62.827 62.100 0.118 0.000 1.139 73 T CB 0.073 68.981 68.868 0.068 0.000 0.883 73 T HN 0.475 nan 8.240 nan 0.000 0.468 74 Q N 0.191 120.040 119.800 0.082 0.000 2.271 74 Q HA 0.469 4.809 4.340 -0.000 0.000 0.268 74 Q C -1.582 174.411 176.000 -0.012 0.000 1.021 74 Q CA -0.796 55.007 55.803 0.000 0.000 0.802 74 Q CB 1.731 30.429 28.738 -0.067 0.000 1.282 74 Q HN 0.273 nan 8.270 nan 0.000 0.431 75 K N 1.877 122.282 120.400 0.008 0.000 2.303 75 K HA 0.488 4.808 4.320 -0.000 0.000 0.233 75 K C -0.687 175.925 176.600 0.020 0.000 1.046 75 K CA -0.783 55.541 56.287 0.062 0.000 0.895 75 K CB 0.892 33.494 32.500 0.171 0.000 1.220 75 K HN 0.313 nan 8.250 nan 0.000 0.470 76 F N 1.160 121.086 119.950 -0.041 0.000 2.440 76 F HA 0.065 4.592 4.527 -0.000 0.000 0.323 76 F C 1.360 177.160 175.800 -0.001 0.000 1.192 76 F CA -0.017 57.979 58.000 -0.007 0.000 1.252 76 F CB 0.241 39.251 39.000 0.017 0.000 1.214 76 F HN 0.243 nan 8.300 nan 0.000 0.578 77 H N 0.916 120.103 119.070 0.194 0.000 2.964 77 H HA 0.196 4.752 4.556 -0.000 0.000 0.328 77 H C 1.116 176.512 175.328 0.113 0.000 1.030 77 H CA 1.414 57.529 56.048 0.110 0.000 1.445 77 H CB 0.356 30.165 29.762 0.079 0.000 1.449 77 H HN 0.856 nan 8.280 nan 0.000 0.581 78 G N 2.147 111.035 108.800 0.147 0.000 2.284 78 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 78 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 78 G C 0.972 175.917 174.900 0.075 0.000 1.009 78 G CA 0.242 45.403 45.100 0.102 0.000 0.625 78 G HN 1.278 nan 8.290 nan 0.000 0.501 79 G N -0.636 108.222 108.800 0.097 0.000 2.211 79 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 79 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 79 G C 0.312 175.285 174.900 0.121 0.000 0.997 79 G CA 1.016 46.170 45.100 0.090 0.000 0.652 79 G HN 0.937 nan 8.290 nan 0.000 0.500 80 R N 2.084 122.647 120.500 0.104 0.000 2.537 80 R HA 0.208 4.548 4.340 -0.000 0.000 0.281 80 R C -1.919 174.509 176.300 0.213 0.000 0.988 80 R CA -0.232 55.897 56.100 0.049 0.000 1.077 80 R CB 0.328 30.467 30.300 -0.268 0.000 0.932 80 R HN 0.231 nan 8.270 nan 0.000 0.409 81 P HA 0.050 nan 4.420 nan 0.000 0.274 81 P C -0.036 177.362 177.300 0.164 0.000 1.237 81 P CA -0.228 63.111 63.100 0.398 0.000 0.793 81 P CB 1.012 33.148 31.700 0.727 0.000 0.977 82 S N 0.360 115.884 115.700 -0.294 0.000 2.365 82 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 82 S C 0.445 174.624 174.600 -0.702 0.000 1.039 82 S CA 1.193 58.942 58.200 -0.751 0.000 1.033 82 S CB -0.337 61.897 63.200 -1.610 0.000 0.887 82 S HN 0.557 nan 8.310 nan 0.000 0.447 83 W N -0.222 120.855 121.300 -0.372 0.000 3.032 83 W HA 0.624 5.284 4.660 -0.000 0.000 0.335 83 W C 0.111 176.749 176.519 0.198 0.000 1.154 83 W CA -0.898 56.380 57.345 -0.113 0.000 1.204 83 W CB 1.514 30.867 29.460 -0.179 0.000 1.416 83 W HN 0.195 nan 8.180 nan 0.000 0.521 84 G N 1.160 110.192 108.800 0.388 0.000 2.623 84 G HA2 0.133 4.093 3.960 -0.000 0.000 0.290 84 G HA3 0.133 4.093 3.960 -0.000 0.000 0.290 84 G C 0.113 175.198 174.900 0.308 0.000 1.437 84 G CA -0.632 44.726 45.100 0.431 0.000 0.798 84 G HN 0.357 nan 8.290 nan 0.000 0.488 85 N N 0.206 119.117 118.700 0.353 0.000 2.309 85 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 85 N C 1.879 177.547 175.510 0.263 0.000 1.018 85 N CA 1.426 54.659 53.050 0.304 0.000 0.876 85 N CB 0.140 38.816 38.487 0.314 0.000 0.972 85 N HN 0.879 nan 8.380 nan 0.000 0.434 86 E N 0.903 121.252 120.200 0.249 0.000 2.472 86 E HA -0.095 4.255 4.350 -0.000 0.000 0.200 86 E C 0.982 177.697 176.600 0.191 0.000 1.046 86 E CA 1.079 57.595 56.400 0.194 0.000 0.871 86 E CB -0.424 29.373 29.700 0.162 0.000 0.806 86 E HN 0.300 nan 8.360 nan 0.000 0.533 87 T N -2.469 112.226 114.554 0.235 0.000 3.107 87 T HA 0.063 4.412 4.350 -0.000 0.000 0.249 87 T C 0.495 175.372 174.700 0.296 0.000 1.096 87 T CA 0.314 62.579 62.100 0.274 0.000 1.012 87 T CB 0.614 69.672 68.868 0.316 0.000 0.977 87 T HN 0.081 nan 8.240 nan 0.000 0.527 88 T N 0.042 114.728 114.554 0.220 0.000 2.942 88 T HA 0.287 4.637 4.350 -0.000 0.000 0.327 88 T C -0.011 174.812 174.700 0.205 0.000 1.360 88 T CA -0.601 61.564 62.100 0.109 0.000 1.055 88 T CB 1.893 70.633 68.868 -0.213 0.000 1.261 88 T HN -0.072 nan 8.240 nan 0.000 0.485 89 E N 2.184 122.544 120.200 0.266 0.000 2.208 89 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 89 E C 0.713 177.493 176.600 0.301 0.000 0.988 89 E CA 0.426 56.999 56.400 0.288 0.000 0.828 89 E CB 0.052 29.935 29.700 0.304 0.000 0.763 89 E HN 0.566 nan 8.360 nan 0.000 0.478 90 L N 2.096 123.476 121.223 0.261 0.000 2.426 90 L HA 0.113 4.453 4.340 -0.000 0.000 0.271 90 L C 0.775 177.794 176.870 0.247 0.000 1.169 90 L CA 0.139 55.125 54.840 0.243 0.000 0.836 90 L CB 0.343 42.533 42.059 0.218 0.000 1.112 90 L HN -0.175 nan 8.230 nan 0.000 0.465 91 R N 1.061 121.572 120.500 0.019 0.000 2.803 91 R HA 0.694 5.034 4.340 -0.000 0.000 0.276 91 R C -0.594 175.309 176.300 -0.663 0.000 0.978 91 R CA -0.581 55.233 56.100 -0.477 0.000 0.939 91 R CB 2.228 31.845 30.300 -1.139 0.000 1.179 91 R HN 0.640 nan 8.270 nan 0.000 0.472 92 T N -1.182 112.907 114.554 -0.775 0.000 2.769 92 T HA 0.209 4.559 4.350 -0.000 0.000 0.306 92 T C 0.733 175.311 174.700 -0.203 0.000 1.400 92 T CA -0.426 61.392 62.100 -0.470 0.000 1.007 92 T CB 1.322 69.654 68.868 -0.893 0.000 1.392 92 T HN 0.294 nan 8.240 nan 0.000 0.500 93 V N -0.626 119.295 119.914 0.011 0.000 2.951 93 V HA 0.393 4.513 4.120 -0.000 0.000 0.255 93 V C 0.406 176.502 176.094 0.003 0.000 1.088 93 V CA 1.213 63.561 62.300 0.080 0.000 1.109 93 V CB -0.265 31.609 31.823 0.085 0.000 0.724 93 V HN 0.774 nan 8.190 nan 0.000 0.471 94 D N -1.719 118.620 120.400 -0.101 0.000 2.548 94 D HA 0.174 4.814 4.640 -0.000 0.000 0.214 94 D C -0.349 175.900 176.300 -0.084 0.000 1.345 94 D CA -0.545 53.457 54.000 0.004 0.000 0.945 94 D CB 0.678 41.543 40.800 0.109 0.000 1.499 94 D HN 0.184 nan 8.370 nan 0.000 0.579 95 W N 2.307 123.600 121.300 -0.011 0.000 2.611 95 W HA 0.041 4.701 4.660 -0.000 0.000 0.251 95 W C 1.396 177.729 176.519 -0.310 0.000 1.265 95 W CA -0.005 57.229 57.345 -0.186 0.000 1.295 95 W CB 0.018 29.281 29.460 -0.330 0.000 1.129 95 W HN 0.380 nan 8.180 nan 0.000 0.630 96 F N 0.051 120.067 119.950 0.110 0.000 2.732 96 F HA 0.171 4.698 4.527 -0.000 0.000 0.303 96 F C 2.153 177.904 175.800 -0.083 0.000 1.110 96 F CA 0.840 58.809 58.000 -0.052 0.000 1.355 96 F CB -1.019 37.834 39.000 -0.245 0.000 1.081 96 F HN -0.155 nan 8.300 nan 0.000 0.565 97 K N -0.068 120.395 120.400 0.105 0.000 2.155 97 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 97 K C 0.890 177.510 176.600 0.033 0.000 1.052 97 K CA 0.787 57.094 56.287 0.035 0.000 0.948 97 K CB -1.184 31.324 32.500 0.013 0.000 0.728 97 K HN 0.514 nan 8.250 nan 0.000 0.448 98 H N 0.954 120.024 119.070 -0.001 0.000 3.016 98 H HA 0.096 4.652 4.556 -0.000 0.000 0.345 98 H C -0.713 174.646 175.328 0.052 0.000 1.066 98 H CA 0.321 56.382 56.048 0.022 0.000 1.390 98 H CB 0.475 30.260 29.762 0.038 0.000 1.344 98 H HN 0.171 nan 8.280 nan 0.000 0.605 99 R N 3.362 123.489 120.500 -0.622 0.000 2.522 99 R HA 0.064 4.404 4.340 -0.000 0.000 0.283 99 R C -1.235 174.866 176.300 -0.331 0.000 1.074 99 R CA -0.881 55.042 56.100 -0.295 0.000 0.925 99 R CB 1.326 31.563 30.300 -0.104 0.000 1.205 99 R HN 0.741 nan 8.270 nan 0.000 0.436 100 D N 4.021 124.338 120.400 -0.138 0.000 2.358 100 D HA 0.134 4.774 4.640 -0.000 0.000 0.258 100 D C -1.488 174.834 176.300 0.037 0.000 1.223 100 D CA -1.903 52.083 54.000 -0.022 0.000 0.886 100 D CB 1.338 42.096 40.800 -0.071 0.000 1.120 100 D HN 0.108 nan 8.370 nan 0.000 0.482 101 P HA -0.081 nan 4.420 nan 0.000 0.221 101 P C 1.104 178.399 177.300 -0.009 0.000 1.145 101 P CA 0.895 64.101 63.100 0.176 0.000 0.795 101 P CB 0.186 31.989 31.700 0.171 0.000 0.775 102 L N -1.708 119.490 121.223 -0.042 0.000 2.591 102 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 102 L C 0.507 177.253 176.870 -0.206 0.000 1.133 102 L CA -0.028 54.757 54.840 -0.091 0.000 0.880 102 L CB -0.542 41.513 42.059 -0.008 0.000 1.033 102 L HN -0.100 nan 8.230 nan 0.000 0.450 103 R N 0.825 121.079 120.500 -0.411 0.000 3.322 103 R HA -0.185 4.155 4.340 -0.000 0.000 0.253 103 R C -0.342 175.657 176.300 -0.503 0.000 0.987 103 R CA 0.386 55.966 56.100 -0.868 0.000 0.666 103 R CB -1.813 28.233 30.300 -0.422 0.000 1.072 103 R HN 0.412 nan 8.270 nan 0.000 0.447 104 R N 1.693 122.021 120.500 -0.287 0.000 2.216 104 R HA 0.185 4.525 4.340 -0.000 0.000 0.332 104 R C 0.586 177.173 176.300 0.479 0.000 1.056 104 R CA -0.283 55.886 56.100 0.115 0.000 0.901 104 R CB 0.515 30.926 30.300 0.184 0.000 1.039 104 R HN 0.291 nan 8.270 nan 0.000 0.456 105 W N 2.243 123.747 121.300 0.340 0.000 2.767 105 W HA 0.251 4.911 4.660 -0.000 0.000 0.375 105 W C 1.163 177.932 176.519 0.416 0.000 1.461 105 W CA -0.919 56.669 57.345 0.405 0.000 1.415 105 W CB -0.427 29.226 29.460 0.322 0.000 1.581 105 W HN 0.496 nan 8.180 nan 0.000 0.672 106 H N 0.824 120.184 119.070 0.483 0.000 2.319 106 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 106 H C 2.106 177.336 175.328 -0.164 0.000 1.097 106 H CA 3.190 59.372 56.048 0.225 0.000 1.285 106 H CB -0.423 29.490 29.762 0.252 0.000 1.368 106 H HN 0.522 nan 8.280 nan 0.000 0.495 107 A N 1.351 123.914 122.820 -0.428 0.000 1.851 107 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 107 A C -0.060 177.200 177.584 -0.540 0.000 1.195 107 A CA 1.909 53.593 52.037 -0.588 0.000 0.622 107 A CB -1.529 16.845 19.000 -1.044 0.000 0.831 107 A HN 0.426 nan 8.150 nan 0.000 0.444 108 P HA -0.175 nan 4.420 nan 0.000 0.215 108 P C 1.460 178.585 177.300 -0.291 0.000 1.153 108 P CA 1.326 64.185 63.100 -0.402 0.000 0.853 108 P CB -0.193 31.294 31.700 -0.356 0.000 0.788 109 Y N 1.181 121.200 120.300 -0.470 0.000 2.114 109 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 109 Y C 2.060 177.661 175.900 -0.498 0.000 1.143 109 Y CA 1.666 59.414 58.100 -0.586 0.000 1.135 109 Y CB -1.103 36.699 38.460 -1.096 0.000 0.980 109 Y HN -0.181 nan 8.280 nan 0.000 0.499 110 V N -0.788 118.797 119.914 -0.548 0.000 2.809 110 V HA -0.149 3.970 4.120 -0.000 0.000 0.256 110 V C 2.240 178.154 176.094 -0.300 0.000 1.080 110 V CA 1.991 64.010 62.300 -0.468 0.000 1.102 110 V CB -0.909 30.737 31.823 -0.295 0.000 0.705 110 V HN 0.388 nan 8.190 nan 0.000 0.475 111 K N 0.684 120.930 120.400 -0.257 0.000 2.002 111 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 111 K C 1.879 178.386 176.600 -0.154 0.000 1.048 111 K CA 2.274 58.459 56.287 -0.169 0.000 0.930 111 K CB -0.326 32.077 32.500 -0.162 0.000 0.714 111 K HN 0.504 nan 8.250 nan 0.000 0.438 112 D N 0.525 120.804 120.400 -0.202 0.000 2.117 112 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 112 D C 1.780 177.991 176.300 -0.148 0.000 0.987 112 D CA 1.153 55.060 54.000 -0.156 0.000 0.829 112 D CB -0.082 40.620 40.800 -0.163 0.000 0.961 112 D HN 0.266 nan 8.370 nan 0.000 0.460 113 K N 0.474 120.701 120.400 -0.288 0.000 2.148 113 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 113 K C 1.935 178.507 176.600 -0.046 0.000 1.050 113 K CA 1.071 57.221 56.287 -0.228 0.000 0.942 113 K CB 0.009 32.235 32.500 -0.456 0.000 0.724 113 K HN 0.044 nan 8.250 nan 0.000 0.446 114 A N 1.357 124.149 122.820 -0.046 0.000 1.898 114 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 114 A C 1.768 179.431 177.584 0.132 0.000 1.181 114 A CA 1.567 53.654 52.037 0.083 0.000 0.620 114 A CB -0.396 18.624 19.000 0.035 0.000 0.819 114 A HN 0.457 nan 8.150 nan 0.000 0.442 115 E N -0.162 120.075 120.200 0.062 0.000 2.077 115 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 115 E C 1.959 178.655 176.600 0.160 0.000 0.989 115 E CA 1.423 57.869 56.400 0.077 0.000 0.800 115 E CB -0.218 29.494 29.700 0.019 0.000 0.746 115 E HN 0.745 nan 8.360 nan 0.000 0.452 116 E N 0.434 120.734 120.200 0.167 0.000 2.110 116 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 116 E C 1.680 178.494 176.600 0.356 0.000 0.988 116 E CA 0.864 57.408 56.400 0.241 0.000 0.804 116 E CB -0.208 29.610 29.700 0.196 0.000 0.745 116 E HN 0.427 nan 8.360 nan 0.000 0.458 117 W N 1.705 123.053 121.300 0.081 0.000 2.354 117 W HA -0.212 4.448 4.660 -0.000 0.000 0.315 117 W C 1.997 178.563 176.519 0.080 0.000 1.206 117 W CA 0.855 58.244 57.345 0.073 0.000 1.290 117 W CB 0.046 29.526 29.460 0.033 0.000 1.152 117 W HN -0.038 nan 8.180 nan 0.000 0.489 118 R N -0.715 119.833 120.500 0.081 0.000 2.092 118 R HA -0.220 4.120 4.340 -0.000 0.000 0.231 118 R C 2.120 178.424 176.300 0.006 0.000 1.119 118 R CA 1.616 57.650 56.100 -0.110 0.000 0.970 118 R CB -1.247 29.036 30.300 -0.030 0.000 0.864 118 R HN 0.298 nan 8.270 nan 0.000 0.440 119 Y N 2.060 122.373 120.300 0.021 0.000 2.293 119 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 119 Y C 2.129 178.096 175.900 0.111 0.000 1.137 119 Y CA 1.239 59.375 58.100 0.061 0.000 1.202 119 Y CB -0.404 38.110 38.460 0.091 0.000 0.990 119 Y HN -0.101 nan 8.280 nan 0.000 0.537 120 T N -0.070 114.495 114.554 0.017 0.000 2.746 120 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 120 T C 1.464 176.032 174.700 -0.221 0.000 1.039 120 T CA 1.829 63.918 62.100 -0.019 0.000 1.142 120 T CB -0.454 68.606 68.868 0.320 0.000 0.866 120 T HN 0.482 nan 8.240 nan 0.000 0.444 121 D N 0.246 120.475 120.400 -0.285 0.000 2.097 121 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 121 D C 2.396 178.531 176.300 -0.276 0.000 0.989 121 D CA 1.027 54.812 54.000 -0.359 0.000 0.827 121 D CB 0.046 40.553 40.800 -0.487 0.000 0.966 121 D HN 0.146 nan 8.370 nan 0.000 0.456 122 R N -1.142 119.228 120.500 -0.216 0.000 2.081 122 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 122 R C 2.090 178.256 176.300 -0.224 0.000 1.131 122 R CA 1.242 57.252 56.100 -0.149 0.000 0.960 122 R CB -0.521 29.774 30.300 -0.008 0.000 0.856 122 R HN 0.262 nan 8.270 nan 0.000 0.436 123 F N 1.036 120.656 119.950 -0.550 0.000 2.069 123 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 123 F C 1.585 177.073 175.800 -0.519 0.000 1.113 123 F CA 1.584 59.184 58.000 -0.665 0.000 1.214 123 F CB -0.416 37.822 39.000 -1.270 0.000 0.978 123 F HN -0.058 nan 8.300 nan 0.000 0.474 124 L N -0.037 120.654 121.223 -0.886 0.000 2.046 124 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 124 L C 2.569 179.199 176.870 -0.400 0.000 1.077 124 L CA 1.628 55.895 54.840 -0.955 0.000 0.747 124 L CB -0.912 40.610 42.059 -0.896 0.000 0.896 124 L HN 0.268 nan 8.230 nan 0.000 0.432 125 Q N -0.436 119.208 119.800 -0.260 0.000 2.167 125 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 125 Q C 2.273 178.209 176.000 -0.107 0.000 0.970 125 Q CA 1.304 57.043 55.803 -0.106 0.000 0.855 125 Q CB -0.246 28.433 28.738 -0.099 0.000 0.911 125 Q HN 0.612 nan 8.270 nan 0.000 0.438 126 G N -0.381 108.312 108.800 -0.179 0.000 2.430 126 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 126 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 126 G C 1.136 175.944 174.900 -0.152 0.000 1.146 126 G CA 0.211 45.230 45.100 -0.136 0.000 0.793 126 G HN 0.345 nan 8.290 nan 0.000 0.537 127 Y N 2.662 122.702 120.300 -0.433 0.000 2.200 127 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 127 Y C 3.140 178.965 175.900 -0.126 0.000 1.137 127 Y CA 2.025 59.893 58.100 -0.387 0.000 1.163 127 Y CB 0.015 38.009 38.460 -0.776 0.000 0.988 127 Y HN 0.309 nan 8.280 nan 0.000 0.518 128 S N 0.184 115.995 115.700 0.185 0.000 2.357 128 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 128 S C 2.212 176.797 174.600 -0.025 0.000 1.031 128 S CA 0.768 59.048 58.200 0.133 0.000 0.982 128 S CB -1.083 62.234 63.200 0.195 0.000 0.853 128 S HN 0.471 nan 8.310 nan 0.000 0.458 129 A N 1.554 124.352 122.820 -0.036 0.000 2.015 129 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 129 A C 1.853 179.389 177.584 -0.080 0.000 1.163 129 A CA 1.664 53.669 52.037 -0.054 0.000 0.646 129 A CB -0.776 18.195 19.000 -0.047 0.000 0.806 129 A HN 0.501 nan 8.150 nan 0.000 0.448 130 D N -1.371 118.957 120.400 -0.120 0.000 2.340 130 D HA 0.225 4.865 4.640 -0.000 0.000 0.220 130 D C 1.312 177.505 176.300 -0.178 0.000 1.039 130 D CA 0.957 54.872 54.000 -0.141 0.000 0.866 130 D CB -0.220 40.485 40.800 -0.158 0.000 0.913 130 D HN 0.462 nan 8.370 nan 0.000 0.523 131 G N 1.262 109.948 108.800 -0.191 0.000 2.258 131 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.274 131 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.274 131 G C 0.942 175.691 174.900 -0.252 0.000 1.021 131 G CA 0.664 45.655 45.100 -0.183 0.000 0.798 131 G HN 0.445 nan 8.290 nan 0.000 0.507 132 Q N -1.222 118.292 119.800 -0.477 0.000 2.508 132 Q HA 0.042 4.382 4.340 -0.000 0.000 0.214 132 Q C 2.498 178.298 176.000 -0.333 0.000 0.979 132 Q CA 0.938 56.437 55.803 -0.507 0.000 0.911 132 Q CB -0.044 28.196 28.738 -0.830 0.000 0.969 132 Q HN 0.696 nan 8.270 nan 0.000 0.504 133 I N 0.685 121.113 120.570 -0.237 0.000 2.614 133 I HA -0.208 3.962 4.170 -0.000 0.000 0.258 133 I C 1.731 177.871 176.117 0.039 0.000 1.189 133 I CA 1.120 62.450 61.300 0.051 0.000 1.462 133 I CB -0.019 38.037 38.000 0.092 0.000 1.092 133 I HN 0.006 nan 8.210 nan 0.000 0.442 134 R N 0.522 121.010 120.500 -0.019 0.000 2.127 134 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 134 R C 1.910 178.228 176.300 0.029 0.000 1.134 134 R CA 1.342 57.443 56.100 0.002 0.000 0.975 134 R CB -0.530 29.756 30.300 -0.024 0.000 0.865 134 R HN 0.448 nan 8.270 nan 0.000 0.447 135 A N 0.379 123.216 122.820 0.028 0.000 2.278 135 A HA 0.122 4.441 4.320 -0.000 0.000 0.212 135 A C 0.739 178.380 177.584 0.095 0.000 1.213 135 A CA -0.232 51.833 52.037 0.047 0.000 0.840 135 A CB -0.096 18.917 19.000 0.022 0.000 0.866 135 A HN 0.166 nan 8.150 nan 0.000 0.489 136 M N 1.398 121.082 119.600 0.139 0.000 2.188 136 M HA 0.157 4.636 4.480 -0.000 0.000 0.357 136 M C -0.076 176.364 176.300 0.232 0.000 1.204 136 M CA -0.492 54.935 55.300 0.212 0.000 1.095 136 M CB 0.470 33.233 32.600 0.272 0.000 1.604 136 M HN 0.366 nan 8.290 nan 0.000 0.464 137 N N 6.156 125.030 118.700 0.290 0.000 2.411 137 N HA 0.023 4.763 4.740 -0.000 0.000 0.265 137 N C -2.168 173.541 175.510 0.332 0.000 1.266 137 N CA -0.788 52.454 53.050 0.321 0.000 0.889 137 N CB 1.070 39.841 38.487 0.473 0.000 1.069 137 N HN 0.442 nan 8.380 nan 0.000 0.476 138 P HA -0.098 nan 4.420 nan 0.000 0.216 138 P C 1.105 178.551 177.300 0.244 0.000 1.153 138 P CA 1.578 64.813 63.100 0.225 0.000 0.858 138 P CB 0.188 31.990 31.700 0.170 0.000 0.789 139 T N -1.463 113.246 114.554 0.258 0.000 2.708 139 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 139 T C 1.432 176.327 174.700 0.326 0.000 1.037 139 T CA 0.965 63.222 62.100 0.262 0.000 1.146 139 T CB -0.965 68.069 68.868 0.276 0.000 0.865 139 T HN 0.284 nan 8.240 nan 0.000 0.435 140 W N 2.845 124.220 121.300 0.125 0.000 2.335 140 W HA -0.176 4.484 4.660 -0.000 0.000 0.311 140 W C 2.407 179.074 176.519 0.246 0.000 1.213 140 W CA 1.425 58.801 57.345 0.052 0.000 1.274 140 W CB -0.389 28.911 29.460 -0.267 0.000 1.148 140 W HN 0.170 nan 8.180 nan 0.000 0.498 141 R N 0.553 121.212 120.500 0.265 0.000 2.070 141 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 141 R C 1.774 178.226 176.300 0.254 0.000 1.138 141 R CA 2.359 58.594 56.100 0.225 0.000 0.936 141 R CB -0.750 29.722 30.300 0.287 0.000 0.839 141 R HN 0.023 nan 8.270 nan 0.000 0.429 142 D N -0.520 120.023 120.400 0.239 0.000 2.277 142 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 142 D C 1.442 177.746 176.300 0.007 0.000 0.962 142 D CA 0.866 54.955 54.000 0.149 0.000 0.865 142 D CB 0.182 41.043 40.800 0.100 0.000 0.939 142 D HN 0.483 nan 8.370 nan 0.000 0.510 143 E N -0.766 119.439 120.200 0.009 0.000 2.121 143 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 143 E C 1.552 178.019 176.600 -0.222 0.000 0.940 143 E CA -0.025 56.291 56.400 -0.140 0.000 0.884 143 E CB 0.167 29.778 29.700 -0.148 0.000 0.874 143 E HN 0.027 nan 8.360 nan 0.000 0.471 144 F N 0.804 120.712 119.950 -0.070 0.000 2.293 144 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 144 F C 2.124 177.882 175.800 -0.071 0.000 1.089 144 F CA 0.366 58.312 58.000 -0.090 0.000 1.377 144 F CB 0.066 38.620 39.000 -0.743 0.000 1.051 144 F HN 0.145 nan 8.300 nan 0.000 0.511 145 I N -0.101 120.406 120.570 -0.105 0.000 2.296 145 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 145 I C 2.335 178.574 176.117 0.204 0.000 1.087 145 I CA 1.106 62.449 61.300 0.071 0.000 1.393 145 I CB -1.464 36.568 38.000 0.053 0.000 1.093 145 I HN 0.239 nan 8.210 nan 0.000 0.421 146 N N 1.143 119.952 118.700 0.182 0.000 2.142 146 N HA -0.213 4.526 4.740 -0.000 0.000 0.186 146 N C 2.123 177.617 175.510 -0.026 0.000 1.023 146 N CA 1.286 54.413 53.050 0.129 0.000 0.852 146 N CB 0.410 38.868 38.487 -0.047 0.000 0.998 146 N HN 0.323 nan 8.380 nan 0.000 0.424 147 R N -0.939 119.481 120.500 -0.132 0.000 2.055 147 R HA -0.025 4.314 4.340 -0.000 0.000 0.221 147 R C 1.939 178.099 176.300 -0.234 0.000 1.154 147 R CA 0.727 56.641 56.100 -0.310 0.000 0.975 147 R CB -0.348 29.567 30.300 -0.641 0.000 0.869 147 R HN 0.196 nan 8.270 nan 0.000 0.437 148 Y N -0.897 119.512 120.300 0.182 0.000 2.243 148 Y HA -0.152 4.398 4.550 -0.000 0.000 0.293 148 Y C 2.224 178.435 175.900 0.517 0.000 1.124 148 Y CA 1.016 59.391 58.100 0.457 0.000 1.159 148 Y CB -0.341 38.400 38.460 0.469 0.000 1.008 148 Y HN 0.304 nan 8.280 nan 0.000 0.527 149 W N 0.947 122.323 121.300 0.126 0.000 2.418 149 W HA -0.084 4.576 4.660 -0.000 0.000 0.292 149 W C 2.043 178.517 176.519 -0.075 0.000 1.213 149 W CA 1.136 58.261 57.345 -0.365 0.000 1.283 149 W CB -0.354 28.776 29.460 -0.551 0.000 1.119 149 W HN 0.156 nan 8.180 nan 0.000 0.542 150 G N 0.864 109.663 108.800 -0.002 0.000 2.440 150 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 150 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 150 G C 1.619 176.470 174.900 -0.082 0.000 1.154 150 G CA 1.484 46.517 45.100 -0.112 0.000 0.767 150 G HN 0.350 nan 8.290 nan 0.000 0.552 151 A N 0.186 123.024 122.820 0.029 0.000 1.972 151 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 151 A C 2.110 179.571 177.584 -0.204 0.000 1.169 151 A CA 1.376 53.442 52.037 0.048 0.000 0.635 151 A CB -0.515 18.552 19.000 0.112 0.000 0.810 151 A HN 0.384 nan 8.150 nan 0.000 0.446 152 F N 1.123 120.800 119.950 -0.455 0.000 2.333 152 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 152 F C 1.779 177.206 175.800 -0.623 0.000 1.083 152 F CA 1.195 58.871 58.000 -0.540 0.000 1.395 152 F CB -0.248 38.494 39.000 -0.430 0.000 1.056 152 F HN 0.290 nan 8.300 nan 0.000 0.529 153 L N -1.451 119.373 121.223 -0.666 0.000 2.131 153 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 153 L C 1.843 178.190 176.870 -0.872 0.000 1.092 153 L CA 1.806 56.179 54.840 -0.778 0.000 0.759 153 L CB -1.984 39.617 42.059 -0.762 0.000 0.903 153 L HN 0.006 nan 8.230 nan 0.000 0.435 154 F N 0.647 120.057 119.950 -0.900 0.000 2.293 154 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 154 F C 2.625 177.717 175.800 -1.180 0.000 1.086 154 F CA 1.500 58.853 58.000 -1.078 0.000 1.375 154 F CB -0.847 37.103 39.000 -1.749 0.000 1.045 154 F HN 0.361 nan 8.300 nan 0.000 0.516 155 N N 0.720 118.663 118.700 -1.262 0.000 2.080 155 N HA -0.178 4.561 4.740 -0.000 0.000 0.189 155 N C 1.741 176.963 175.510 -0.480 0.000 1.036 155 N CA 1.495 54.086 53.050 -0.766 0.000 0.846 155 N CB -0.023 38.079 38.487 -0.641 0.000 1.015 155 N HN 0.198 nan 8.380 nan 0.000 0.423 156 E N 0.078 119.870 120.200 -0.679 0.000 2.110 156 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 156 E C 1.764 178.235 176.600 -0.216 0.000 0.988 156 E CA 0.668 56.831 56.400 -0.394 0.000 0.804 156 E CB -0.650 28.797 29.700 -0.421 0.000 0.745 156 E HN 0.533 nan 8.360 nan 0.000 0.458 157 Y N 1.514 121.578 120.300 -0.392 0.000 2.181 157 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 157 Y C 2.355 178.148 175.900 -0.178 0.000 1.146 157 Y CA 1.788 59.733 58.100 -0.258 0.000 1.164 157 Y CB -0.640 37.596 38.460 -0.374 0.000 0.982 157 Y HN 0.017 nan 8.280 nan 0.000 0.515 158 G N 0.296 108.953 108.800 -0.239 0.000 2.418 158 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.217 158 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.217 158 G C 1.686 176.357 174.900 -0.383 0.000 1.158 158 G CA 1.130 46.063 45.100 -0.278 0.000 0.771 158 G HN 0.449 nan 8.290 nan 0.000 0.545 159 L N -0.356 120.751 121.223 -0.193 0.000 2.131 159 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 159 L C 2.580 179.422 176.870 -0.047 0.000 1.092 159 L CA 1.007 55.779 54.840 -0.115 0.000 0.759 159 L CB -0.518 41.544 42.059 0.003 0.000 0.903 159 L HN 0.304 nan 8.230 nan 0.000 0.435 160 F N 1.609 121.404 119.950 -0.258 0.000 2.046 160 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 160 F C 2.061 177.662 175.800 -0.332 0.000 1.123 160 F CA 2.013 59.861 58.000 -0.253 0.000 1.199 160 F CB -0.816 37.962 39.000 -0.370 0.000 0.972 160 F HN 0.034 nan 8.300 nan 0.000 0.474 161 N N 0.273 118.111 118.700 -1.436 0.000 2.272 161 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 161 N C 1.916 176.657 175.510 -1.281 0.000 1.014 161 N CA 0.936 52.918 53.050 -1.780 0.000 0.870 161 N CB -0.355 36.617 38.487 -2.525 0.000 0.975 161 N HN 0.480 nan 8.380 nan 0.000 0.433 162 A N 0.184 122.475 122.820 -0.883 0.000 2.076 162 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 162 A C 1.290 178.638 177.584 -0.392 0.000 1.160 162 A CA 1.373 53.120 52.037 -0.483 0.000 0.653 162 A CB -0.623 18.151 19.000 -0.378 0.000 0.801 162 A HN 0.395 nan 8.150 nan 0.000 0.455 163 H N -0.070 118.784 119.070 -0.361 0.000 2.547 163 H HA 0.005 4.561 4.556 -0.000 0.000 0.272 163 H C 2.464 177.669 175.328 -0.205 0.000 0.989 163 H CA 0.952 56.887 56.048 -0.189 0.000 1.214 163 H CB 0.016 29.719 29.762 -0.099 0.000 1.389 163 H HN 0.688 nan 8.280 nan 0.000 0.577 164 S N 0.211 115.781 115.700 -0.217 0.000 2.359 164 S HA -0.328 4.142 4.470 -0.000 0.000 0.224 164 S C 2.085 176.635 174.600 -0.082 0.000 1.035 164 S CA 1.585 59.687 58.200 -0.162 0.000 1.018 164 S CB -0.254 62.834 63.200 -0.187 0.000 0.876 164 S HN 0.580 nan 8.310 nan 0.000 0.448 165 Q N 1.414 121.171 119.800 -0.072 0.000 2.167 165 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 165 Q C 2.228 178.212 176.000 -0.027 0.000 0.970 165 Q CA 1.400 57.178 55.803 -0.041 0.000 0.855 165 Q CB -0.823 27.887 28.738 -0.048 0.000 0.911 165 Q HN 0.726 nan 8.270 nan 0.000 0.438 166 G N 0.192 108.989 108.800 -0.005 0.000 2.408 166 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 166 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 166 G C 1.434 176.242 174.900 -0.154 0.000 1.150 166 G CA 0.709 45.806 45.100 -0.005 0.000 0.776 166 G HN 0.470 nan 8.290 nan 0.000 0.542 167 A N 0.749 123.514 122.820 -0.093 0.000 1.978 167 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 167 A C 2.316 179.835 177.584 -0.109 0.000 1.170 167 A CA 2.180 54.150 52.037 -0.112 0.000 0.636 167 A CB -0.300 18.662 19.000 -0.064 0.000 0.810 167 A HN 0.354 nan 8.150 nan 0.000 0.448 168 R N -0.184 120.266 120.500 -0.083 0.000 2.100 168 R HA 0.030 4.370 4.340 -0.000 0.000 0.220 168 R C 1.370 177.670 176.300 -0.001 0.000 1.091 168 R CA 1.593 57.672 56.100 -0.035 0.000 0.986 168 R CB -0.187 30.095 30.300 -0.029 0.000 0.888 168 R HN 0.411 nan 8.270 nan 0.000 0.444 169 E N 0.626 120.724 120.200 -0.169 0.000 2.452 169 E HA 0.229 4.579 4.350 -0.000 0.000 0.197 169 E C 0.071 176.077 176.600 -0.991 0.000 1.022 169 E CA 0.504 56.719 56.400 -0.308 0.000 0.890 169 E CB 0.179 29.739 29.700 -0.232 0.000 0.918 169 E HN 0.348 nan 8.360 nan 0.000 0.496 170 A N 1.521 123.578 122.820 -1.272 0.000 2.587 170 A HA -0.037 4.283 4.320 -0.000 0.000 0.235 170 A C 0.985 177.691 177.584 -1.462 0.000 1.044 170 A CA 0.292 51.187 52.037 -1.903 0.000 0.754 170 A CB -0.042 18.295 19.000 -1.105 0.000 0.968 170 A HN 0.241 nan 8.150 nan 0.000 0.509 171 L N 2.178 122.545 121.223 -1.427 0.000 2.627 171 L HA 0.141 4.481 4.340 -0.000 0.000 0.232 171 L C 0.773 177.070 176.870 -0.955 0.000 1.150 171 L CA 0.682 54.864 54.840 -1.096 0.000 0.917 171 L CB -0.891 40.443 42.059 -1.209 0.000 1.104 171 L HN 0.862 nan 8.230 nan 0.000 0.445 172 S N -3.528 111.649 115.700 -0.872 0.000 2.567 172 S HA 0.184 4.653 4.470 -0.000 0.000 0.270 172 S C -0.039 174.249 174.600 -0.519 0.000 1.152 172 S CA -0.608 57.120 58.200 -0.787 0.000 0.835 172 S CB 1.362 64.067 63.200 -0.826 0.000 1.115 172 S HN 0.164 nan 8.310 nan 0.000 0.459 173 D N 1.725 121.934 120.400 -0.318 0.000 2.084 173 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 173 D C 2.155 178.337 176.300 -0.197 0.000 0.990 173 D CA 1.707 55.577 54.000 -0.215 0.000 0.826 173 D CB -0.923 39.820 40.800 -0.095 0.000 0.971 173 D HN 0.639 nan 8.370 nan 0.000 0.453 174 V N -0.132 119.706 119.914 -0.128 0.000 2.392 174 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 174 V C 2.470 178.586 176.094 0.036 0.000 1.059 174 V CA 2.314 64.593 62.300 -0.035 0.000 1.051 174 V CB -1.881 29.947 31.823 0.007 0.000 0.658 174 V HN 0.476 nan 8.190 nan 0.000 0.455 175 T N -0.750 113.775 114.554 -0.048 0.000 2.812 175 T HA -0.190 4.160 4.350 -0.000 0.000 0.264 175 T C 2.045 176.544 174.700 -0.335 0.000 1.042 175 T CA 1.419 63.430 62.100 -0.147 0.000 1.140 175 T CB -0.485 68.333 68.868 -0.084 0.000 0.870 175 T HN 0.562 nan 8.240 nan 0.000 0.445 176 R N 0.901 121.173 120.500 -0.380 0.000 2.083 176 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 176 R C 2.288 178.312 176.300 -0.459 0.000 1.137 176 R CA 1.558 57.411 56.100 -0.412 0.000 0.951 176 R CB -0.768 29.300 30.300 -0.387 0.000 0.851 176 R HN 0.332 nan 8.270 nan 0.000 0.434 177 V N 0.450 120.084 119.914 -0.466 0.000 2.295 177 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 177 V C 2.340 177.842 176.094 -0.987 0.000 1.049 177 V CA 2.131 63.997 62.300 -0.723 0.000 1.024 177 V CB -0.430 31.087 31.823 -0.510 0.000 0.648 177 V HN 0.395 nan 8.190 nan 0.000 0.447 178 S N -0.167 115.122 115.700 -0.684 0.000 2.356 178 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 178 S C 1.895 175.613 174.600 -1.470 0.000 1.032 178 S CA 1.565 59.240 58.200 -0.875 0.000 1.005 178 S CB -0.387 62.458 63.200 -0.591 0.000 0.867 178 S HN 0.356 nan 8.310 nan 0.000 0.449 179 L N 1.490 122.011 121.223 -1.172 0.000 2.012 179 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 179 L C 2.559 179.230 176.870 -0.330 0.000 1.073 179 L CA 1.797 56.215 54.840 -0.702 0.000 0.748 179 L CB -0.954 40.934 42.059 -0.285 0.000 0.891 179 L HN 0.305 nan 8.230 nan 0.000 0.431 180 A N -1.119 121.466 122.820 -0.393 0.000 1.908 180 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 180 A C 2.288 179.837 177.584 -0.059 0.000 1.181 180 A CA 1.787 53.690 52.037 -0.223 0.000 0.627 180 A CB -1.010 17.794 19.000 -0.326 0.000 0.818 180 A HN 0.456 nan 8.150 nan 0.000 0.445 181 F N -2.105 117.610 119.950 -0.393 0.000 2.325 181 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 181 F C 2.251 178.030 175.800 -0.034 0.000 1.090 181 F CA -0.074 57.678 58.000 -0.413 0.000 1.392 181 F CB -0.202 38.380 39.000 -0.696 0.000 1.053 181 F HN 0.344 nan 8.300 nan 0.000 0.521 182 W N 0.728 122.055 121.300 0.046 0.000 2.381 182 W HA 0.010 4.670 4.660 -0.000 0.000 0.301 182 W C 2.511 178.941 176.519 -0.150 0.000 1.205 182 W CA 1.009 58.339 57.345 -0.025 0.000 1.285 182 W CB -1.730 27.702 29.460 -0.047 0.000 1.133 182 W HN -0.041 nan 8.180 nan 0.000 0.521 183 G N -0.426 108.258 108.800 -0.193 0.000 2.402 183 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 183 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 183 G C 1.483 176.500 174.900 0.194 0.000 1.162 183 G CA 0.638 45.539 45.100 -0.332 0.000 0.777 183 G HN 0.108 nan 8.290 nan 0.000 0.539 184 F N 1.799 121.796 119.950 0.078 0.000 2.171 184 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 184 F C 2.139 177.945 175.800 0.009 0.000 1.090 184 F CA 1.476 59.517 58.000 0.067 0.000 1.293 184 F CB -0.035 39.050 39.000 0.142 0.000 1.013 184 F HN 0.088 nan 8.300 nan 0.000 0.486 185 D N -0.343 120.139 120.400 0.136 0.000 2.219 185 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 185 D C 2.225 178.560 176.300 0.059 0.000 0.970 185 D CA 0.766 54.761 54.000 -0.009 0.000 0.851 185 D CB -0.068 40.731 40.800 -0.002 0.000 0.943 185 D HN 0.099 nan 8.370 nan 0.000 0.488 186 K N 0.428 120.870 120.400 0.070 0.000 2.062 186 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 186 K C 2.070 178.603 176.600 -0.113 0.000 1.051 186 K CA 0.221 56.540 56.287 0.055 0.000 0.941 186 K CB -0.498 32.071 32.500 0.114 0.000 0.719 186 K HN 0.202 nan 8.250 nan 0.000 0.440 187 I N 2.208 122.594 120.570 -0.307 0.000 2.315 187 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 187 I C 1.834 177.670 176.117 -0.468 0.000 1.117 187 I CA 1.569 62.505 61.300 -0.606 0.000 1.404 187 I CB -0.388 36.858 38.000 -1.257 0.000 1.071 187 I HN 0.094 nan 8.210 nan 0.000 0.419 188 D N 0.554 120.699 120.400 -0.425 0.000 2.104 188 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 188 D C 2.183 178.397 176.300 -0.143 0.000 0.994 188 D CA 1.867 55.675 54.000 -0.319 0.000 0.830 188 D CB -0.236 40.422 40.800 -0.236 0.000 0.959 188 D HN 0.492 nan 8.370 nan 0.000 0.452 189 I N 0.579 121.128 120.570 -0.034 0.000 2.226 189 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 189 I C 2.568 178.590 176.117 -0.158 0.000 1.100 189 I CA 1.096 62.395 61.300 -0.002 0.000 1.374 189 I CB -0.359 37.691 38.000 0.084 0.000 1.057 189 I HN 0.003 nan 8.210 nan 0.000 0.413 190 A N 0.315 122.986 122.820 -0.248 0.000 1.908 190 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 190 A C 2.249 179.608 177.584 -0.375 0.000 1.181 190 A CA 1.717 53.532 52.037 -0.369 0.000 0.627 190 A CB -0.636 18.147 19.000 -0.361 0.000 0.818 190 A HN 0.504 nan 8.150 nan 0.000 0.445 191 Q N -1.369 118.234 119.800 -0.329 0.000 2.167 191 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 191 Q C 2.000 177.843 176.000 -0.262 0.000 0.970 191 Q CA 1.187 56.803 55.803 -0.312 0.000 0.855 191 Q CB -0.192 28.348 28.738 -0.329 0.000 0.911 191 Q HN 0.536 nan 8.270 nan 0.000 0.438 192 M N -0.089 119.384 119.600 -0.211 0.000 2.254 192 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 192 M C 2.028 178.089 176.300 -0.399 0.000 1.066 192 M CA 1.173 56.345 55.300 -0.212 0.000 1.123 192 M CB -0.475 32.156 32.600 0.053 0.000 1.388 192 M HN 0.249 nan 8.290 nan 0.000 0.425 193 I N -0.105 120.275 120.570 -0.317 0.000 2.252 193 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 193 I C 2.586 178.519 176.117 -0.306 0.000 1.102 193 I CA 1.168 62.255 61.300 -0.356 0.000 1.385 193 I CB -0.404 37.229 38.000 -0.612 0.000 1.064 193 I HN 0.268 nan 8.210 nan 0.000 0.414 194 Q N 1.304 120.922 119.800 -0.304 0.000 2.123 194 Q HA -0.182 4.158 4.340 -0.000 0.000 0.199 194 Q C 2.081 177.983 176.000 -0.162 0.000 0.966 194 Q CA 1.539 57.210 55.803 -0.221 0.000 0.845 194 Q CB -0.456 28.134 28.738 -0.247 0.000 0.907 194 Q HN 0.469 nan 8.270 nan 0.000 0.439 195 L N 0.591 121.690 121.223 -0.206 0.000 2.042 195 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 195 L C 2.308 179.089 176.870 -0.149 0.000 1.076 195 L CA 2.346 57.102 54.840 -0.141 0.000 0.749 195 L CB -0.434 41.549 42.059 -0.127 0.000 0.893 195 L HN 0.444 nan 8.230 nan 0.000 0.432 196 E N -0.625 119.365 120.200 -0.349 0.000 2.077 196 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 196 E C 2.298 178.895 176.600 -0.005 0.000 0.989 196 E CA 1.065 57.338 56.400 -0.211 0.000 0.800 196 E CB -0.046 29.492 29.700 -0.270 0.000 0.746 196 E HN 0.491 nan 8.360 nan 0.000 0.452 197 R N -0.338 120.164 120.500 0.003 0.000 2.081 197 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 197 R C 2.519 178.881 176.300 0.104 0.000 1.131 197 R CA 1.134 57.306 56.100 0.120 0.000 0.960 197 R CB -0.434 29.967 30.300 0.169 0.000 0.856 197 R HN 0.247 nan 8.270 nan 0.000 0.436 198 G N 0.441 109.282 108.800 0.069 0.000 2.422 198 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 198 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 198 G C 1.189 176.136 174.900 0.079 0.000 1.140 198 G CA 0.129 45.274 45.100 0.076 0.000 0.775 198 G HN 0.242 nan 8.290 nan 0.000 0.545 199 F N 1.194 121.103 119.950 -0.069 0.000 2.113 199 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 199 F C 2.372 178.092 175.800 -0.133 0.000 1.103 199 F CA 0.950 58.904 58.000 -0.077 0.000 1.248 199 F CB -0.250 38.710 39.000 -0.066 0.000 0.999 199 F HN 0.031 nan 8.300 nan 0.000 0.475 200 L N 0.003 121.061 121.223 -0.275 0.000 2.131 200 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 200 L C 2.695 179.252 176.870 -0.522 0.000 1.092 200 L CA 1.101 55.580 54.840 -0.601 0.000 0.759 200 L CB -1.066 40.351 42.059 -1.070 0.000 0.903 200 L HN 0.250 nan 8.230 nan 0.000 0.435 201 A N -0.333 122.347 122.820 -0.233 0.000 2.067 201 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 201 A C 2.290 179.849 177.584 -0.042 0.000 1.158 201 A CA 1.340 53.414 52.037 0.061 0.000 0.661 201 A CB -0.208 18.904 19.000 0.187 0.000 0.801 201 A HN 0.341 nan 8.150 nan 0.000 0.452 202 K N -0.464 119.843 120.400 -0.156 0.000 2.166 202 K HA 0.128 4.448 4.320 -0.000 0.000 0.201 202 K C 1.641 178.108 176.600 -0.222 0.000 1.052 202 K CA 1.294 57.483 56.287 -0.163 0.000 0.969 202 K CB -0.099 32.301 32.500 -0.167 0.000 0.761 202 K HN 0.759 nan 8.250 nan 0.000 0.459 203 I N -2.424 117.930 120.570 -0.361 0.000 3.968 203 I HA 0.123 4.293 4.170 -0.000 0.000 0.328 203 I C -0.097 175.914 176.117 -0.177 0.000 1.290 203 I CA -0.120 60.998 61.300 -0.302 0.000 1.163 203 I CB 0.774 38.502 38.000 -0.452 0.000 1.024 203 I HN -0.319 nan 8.210 nan 0.000 0.413 204 V N 3.448 123.273 119.914 -0.149 0.000 2.349 204 V HA 0.432 4.552 4.120 -0.000 0.000 0.284 204 V C -2.410 173.707 176.094 0.038 0.000 1.014 204 V CA -1.520 60.754 62.300 -0.042 0.000 0.826 204 V CB 0.983 32.783 31.823 -0.039 0.000 1.009 204 V HN 0.051 nan 8.190 nan 0.000 0.431 205 P HA 0.250 nan 4.420 nan 0.000 0.262 205 P C 1.048 178.392 177.300 0.073 0.000 1.199 205 P CA 1.365 64.490 63.100 0.041 0.000 0.763 205 P CB 0.629 32.343 31.700 0.023 0.000 0.790 206 G N 2.713 111.556 108.800 0.072 0.000 2.213 206 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 206 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 206 G C 0.036 174.983 174.900 0.078 0.000 0.991 206 G CA -0.607 44.529 45.100 0.060 0.000 0.629 206 G HN 0.512 nan 8.290 nan 0.000 0.517 207 F N 2.679 122.621 119.950 -0.013 0.000 2.504 207 F HA 0.510 5.037 4.527 -0.000 0.000 0.369 207 F C 0.289 176.079 175.800 -0.017 0.000 1.082 207 F CA -0.366 57.627 58.000 -0.012 0.000 1.216 207 F CB 0.860 39.853 39.000 -0.012 0.000 1.108 207 F HN 0.035 nan 8.300 nan 0.000 0.554 208 D N 5.302 125.550 120.400 -0.254 0.000 2.317 208 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 208 D C 0.683 176.939 176.300 -0.073 0.000 1.112 208 D CA -0.279 53.649 54.000 -0.119 0.000 0.840 208 D CB 1.034 41.736 40.800 -0.162 0.000 1.078 208 D HN 0.769 nan 8.370 nan 0.000 0.486 209 E N 1.599 121.850 120.200 0.085 0.000 2.482 209 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 209 E C 0.601 177.214 176.600 0.023 0.000 1.047 209 E CA -0.264 56.203 56.400 0.112 0.000 0.869 209 E CB 0.133 29.900 29.700 0.113 0.000 0.836 209 E HN 0.176 nan 8.360 nan 0.000 0.520 210 S N 1.122 116.813 115.700 -0.014 0.000 2.558 210 S HA -0.047 4.423 4.470 -0.000 0.000 0.293 210 S C 1.211 175.796 174.600 -0.026 0.000 1.292 210 S CA 0.411 58.596 58.200 -0.025 0.000 1.063 210 S CB 0.889 64.068 63.200 -0.036 0.000 0.831 210 S HN 0.429 nan 8.310 nan 0.000 0.499 211 T N 2.741 117.290 114.554 -0.008 0.000 3.148 211 T HA 0.204 4.554 4.350 -0.000 0.000 0.253 211 T C 1.824 176.547 174.700 0.039 0.000 1.134 211 T CA 0.499 62.620 62.100 0.034 0.000 1.051 211 T CB -0.362 68.549 68.868 0.072 0.000 0.959 211 T HN 0.717 nan 8.240 nan 0.000 0.525 212 A N 1.707 124.522 122.820 -0.008 0.000 1.884 212 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 212 A C 2.517 180.066 177.584 -0.058 0.000 1.197 212 A CA 2.045 54.063 52.037 -0.032 0.000 0.637 212 A CB -1.286 17.689 19.000 -0.041 0.000 0.827 212 A HN 0.425 nan 8.150 nan 0.000 0.450 213 V N 0.454 120.323 119.914 -0.074 0.000 2.237 213 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 213 V C -0.026 176.008 176.094 -0.099 0.000 1.046 213 V CA 2.551 64.789 62.300 -0.103 0.000 1.007 213 V CB -1.616 30.123 31.823 -0.140 0.000 0.638 213 V HN 0.401 nan 8.190 nan 0.000 0.445 214 P HA -0.177 nan 4.420 nan 0.000 0.216 214 P C 1.653 178.907 177.300 -0.075 0.000 1.150 214 P CA 1.484 64.577 63.100 -0.012 0.000 0.837 214 P CB -0.021 31.733 31.700 0.090 0.000 0.786 215 K N -0.274 120.028 120.400 -0.162 0.000 2.097 215 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 215 K C 1.964 178.386 176.600 -0.297 0.000 1.050 215 K CA 1.311 57.251 56.287 -0.577 0.000 0.938 215 K CB -0.512 31.776 32.500 -0.354 0.000 0.718 215 K HN -0.033 nan 8.250 nan 0.000 0.442 216 A N 0.838 123.566 122.820 -0.154 0.000 1.929 216 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 216 A C 1.936 179.478 177.584 -0.069 0.000 1.176 216 A CA 1.629 53.605 52.037 -0.102 0.000 0.628 216 A CB -0.442 18.509 19.000 -0.082 0.000 0.816 216 A HN 0.418 nan 8.150 nan 0.000 0.444 217 E N -0.381 119.787 120.200 -0.052 0.000 2.051 217 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 217 E C 1.849 178.528 176.600 0.131 0.000 0.991 217 E CA 1.478 57.894 56.400 0.027 0.000 0.799 217 E CB -0.489 29.209 29.700 -0.004 0.000 0.748 217 E HN 0.715 nan 8.360 nan 0.000 0.449 218 W N 1.162 122.379 121.300 -0.139 0.000 2.354 218 W HA -0.213 4.446 4.660 -0.000 0.000 0.315 218 W C 1.882 178.335 176.519 -0.109 0.000 1.206 218 W CA 2.807 60.066 57.345 -0.144 0.000 1.290 218 W CB -0.667 28.546 29.460 -0.412 0.000 1.152 218 W HN 0.295 nan 8.180 nan 0.000 0.489 219 T N -1.288 113.173 114.554 -0.156 0.000 2.904 219 T HA -0.114 4.235 4.350 -0.000 0.000 0.267 219 T C 0.968 175.566 174.700 -0.170 0.000 1.059 219 T CA 1.577 63.547 62.100 -0.217 0.000 1.137 219 T CB -0.466 68.333 68.868 -0.115 0.000 0.879 219 T HN 0.114 nan 8.240 nan 0.000 0.467 220 N N 0.409 119.045 118.700 -0.106 0.000 2.143 220 N HA 0.343 5.083 4.740 -0.000 0.000 0.222 220 N C 0.751 176.238 175.510 -0.039 0.000 1.264 220 N CA 0.068 53.073 53.050 -0.074 0.000 0.897 220 N CB 0.782 39.234 38.487 -0.058 0.000 1.092 220 N HN 0.523 nan 8.380 nan 0.000 0.516 221 G N 0.043 108.840 108.800 -0.005 0.000 2.621 221 G HA2 0.115 4.075 3.960 -0.000 0.000 0.271 221 G HA3 0.115 4.075 3.960 -0.000 0.000 0.271 221 G C 0.537 175.461 174.900 0.041 0.000 1.236 221 G CA -0.136 44.992 45.100 0.047 0.000 0.958 221 G HN -0.027 nan 8.290 nan 0.000 0.512 222 E N -0.837 119.396 120.200 0.056 0.000 2.162 222 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 222 E C 2.880 179.503 176.600 0.038 0.000 0.953 222 E CA 0.172 56.589 56.400 0.029 0.000 0.849 222 E CB -0.357 29.351 29.700 0.013 0.000 0.810 222 E HN 0.198 nan 8.360 nan 0.000 0.470 223 V N 0.756 120.692 119.914 0.036 0.000 2.324 223 V HA -0.256 3.863 4.120 -0.000 0.000 0.250 223 V C 1.505 177.598 176.094 -0.002 0.000 1.060 223 V CA 1.779 64.033 62.300 -0.076 0.000 1.042 223 V CB -0.515 31.174 31.823 -0.224 0.000 0.650 223 V HN 0.291 nan 8.190 nan 0.000 0.450 224 Y N -1.155 119.293 120.300 0.246 0.000 2.555 224 Y HA 0.198 4.748 4.550 -0.000 0.000 0.259 224 Y C 1.988 177.839 175.900 -0.081 0.000 1.179 224 Y CA -0.042 58.206 58.100 0.247 0.000 1.230 224 Y CB 0.107 38.830 38.460 0.440 0.000 1.146 224 Y HN 0.120 nan 8.280 nan 0.000 0.526 225 K N 0.295 120.714 120.400 0.033 0.000 2.001 225 K HA -0.194 4.125 4.320 -0.000 0.000 0.214 225 K C 1.993 178.517 176.600 -0.126 0.000 1.050 225 K CA 2.079 58.307 56.287 -0.098 0.000 0.934 225 K CB -0.141 32.326 32.500 -0.056 0.000 0.718 225 K HN 0.125 nan 8.250 nan 0.000 0.443 226 S N 0.130 115.795 115.700 -0.057 0.000 2.423 226 S HA -0.060 4.409 4.470 -0.000 0.000 0.231 226 S C 1.852 176.391 174.600 -0.101 0.000 1.014 226 S CA 0.873 59.034 58.200 -0.065 0.000 0.965 226 S CB -0.120 63.066 63.200 -0.023 0.000 0.785 226 S HN 0.515 nan 8.310 nan 0.000 0.495 227 A N 2.060 124.814 122.820 -0.110 0.000 1.877 227 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 227 A C 2.062 179.589 177.584 -0.095 0.000 1.186 227 A CA 1.661 53.612 52.037 -0.143 0.000 0.620 227 A CB -0.571 18.440 19.000 0.019 0.000 0.822 227 A HN 0.456 nan 8.150 nan 0.000 0.443 228 R N -0.314 119.948 120.500 -0.397 0.000 2.081 228 R HA -0.055 4.284 4.340 -0.000 0.000 0.235 228 R C 1.956 178.120 176.300 -0.226 0.000 1.131 228 R CA 1.466 57.203 56.100 -0.606 0.000 0.960 228 R CB -0.412 29.129 30.300 -1.265 0.000 0.856 228 R HN 0.523 nan 8.270 nan 0.000 0.436 229 L N 0.216 121.322 121.223 -0.195 0.000 2.083 229 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 229 L C 2.704 179.537 176.870 -0.062 0.000 1.083 229 L CA 1.297 56.071 54.840 -0.109 0.000 0.752 229 L CB -0.543 41.462 42.059 -0.088 0.000 0.899 229 L HN 0.342 nan 8.230 nan 0.000 0.433 230 A N -0.354 122.406 122.820 -0.100 0.000 1.873 230 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 230 A C 2.325 179.753 177.584 -0.261 0.000 1.186 230 A CA 1.559 53.517 52.037 -0.133 0.000 0.616 230 A CB -0.770 18.046 19.000 -0.307 0.000 0.823 230 A HN 0.168 nan 8.150 nan 0.000 0.442 231 V N 0.356 120.113 119.914 -0.263 0.000 2.343 231 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 231 V C 2.391 178.512 176.094 0.044 0.000 1.051 231 V CA 2.349 64.574 62.300 -0.125 0.000 1.036 231 V CB -0.928 31.002 31.823 0.178 0.000 0.654 231 V HN 0.646 nan 8.190 nan 0.000 0.451 232 E N 0.205 120.442 120.200 0.061 0.000 2.110 232 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 232 E C 2.298 178.883 176.600 -0.024 0.000 0.988 232 E CA 1.223 57.634 56.400 0.019 0.000 0.804 232 E CB -0.438 29.239 29.700 -0.039 0.000 0.745 232 E HN 0.667 nan 8.360 nan 0.000 0.458 233 G N 1.204 110.019 108.800 0.025 0.000 2.404 233 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 233 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 233 G C 1.582 176.518 174.900 0.059 0.000 1.189 233 G CA 0.263 45.446 45.100 0.139 0.000 0.789 233 G HN 0.064 nan 8.290 nan 0.000 0.533 234 L N -0.884 120.193 121.223 -0.242 0.000 2.043 234 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 234 L C 2.652 179.391 176.870 -0.218 0.000 1.075 234 L CA 1.488 55.992 54.840 -0.559 0.000 0.752 234 L CB -0.341 41.278 42.059 -0.734 0.000 0.891 234 L HN 0.466 nan 8.230 nan 0.000 0.432 235 W N 0.628 121.747 121.300 -0.302 0.000 2.413 235 W HA -0.135 4.525 4.660 -0.000 0.000 0.315 235 W C 2.295 178.672 176.519 -0.237 0.000 1.186 235 W CA 1.187 58.376 57.345 -0.261 0.000 1.326 235 W CB -0.349 28.985 29.460 -0.211 0.000 1.153 235 W HN 0.087 nan 8.180 nan 0.000 0.489 236 Q N -0.099 119.578 119.800 -0.206 0.000 2.352 236 Q HA 0.056 4.396 4.340 -0.000 0.000 0.212 236 Q C 1.443 177.334 176.000 -0.181 0.000 0.888 236 Q CA 0.686 56.269 55.803 -0.367 0.000 0.934 236 Q CB 0.418 28.801 28.738 -0.592 0.000 1.093 236 Q HN 0.537 nan 8.270 nan 0.000 0.523 237 E N 0.072 120.255 120.200 -0.028 0.000 2.476 237 E HA 0.106 4.456 4.350 -0.000 0.000 0.199 237 E C -0.207 176.530 176.600 0.229 0.000 1.021 237 E CA -0.025 56.456 56.400 0.134 0.000 0.907 237 E CB 1.210 30.999 29.700 0.148 0.000 0.974 237 E HN -0.080 nan 8.360 nan 0.000 0.489 238 V N 1.670 121.642 119.914 0.096 0.000 2.350 238 V HA 0.136 4.256 4.120 -0.000 0.000 0.276 238 V C -0.194 175.923 176.094 0.039 0.000 1.028 238 V CA -0.119 62.242 62.300 0.102 0.000 0.860 238 V CB 0.691 32.484 31.823 -0.050 0.000 0.990 238 V HN 0.146 nan 8.190 nan 0.000 0.453 239 F N 1.320 121.271 119.950 0.002 0.000 2.653 239 F HA 0.305 4.832 4.527 -0.000 0.000 0.304 239 F C 0.901 176.726 175.800 0.041 0.000 1.092 239 F CA -0.345 57.668 58.000 0.022 0.000 1.279 239 F CB 0.508 39.522 39.000 0.024 0.000 1.044 239 F HN 0.438 nan 8.300 nan 0.000 0.564 240 D N 0.505 120.984 120.400 0.132 0.000 2.392 240 D HA -0.004 4.635 4.640 -0.000 0.000 0.228 240 D C 1.211 177.492 176.300 -0.031 0.000 1.074 240 D CA -0.588 53.441 54.000 0.049 0.000 0.838 240 D CB 0.630 41.412 40.800 -0.030 0.000 1.067 240 D HN 0.289 nan 8.370 nan 0.000 0.511 241 W N 4.406 125.691 121.300 -0.025 0.000 2.364 241 W HA -0.150 4.510 4.660 -0.000 0.000 0.281 241 W C 0.497 177.016 176.519 -0.001 0.000 1.219 241 W CA 0.194 57.512 57.345 -0.045 0.000 1.220 241 W CB -0.761 28.673 29.460 -0.044 0.000 1.127 241 W HN 0.285 nan 8.180 nan 0.000 0.556 242 N N 1.181 119.573 118.700 -0.515 0.000 2.251 242 N HA -0.154 4.585 4.740 -0.000 0.000 0.181 242 N C 1.781 177.084 175.510 -0.345 0.000 1.019 242 N CA 1.502 54.386 53.050 -0.276 0.000 0.862 242 N CB -0.523 37.843 38.487 -0.201 0.000 0.992 242 N HN 0.395 nan 8.380 nan 0.000 0.429 243 E N 0.827 120.493 120.200 -0.889 0.000 2.085 243 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 243 E C 1.851 178.058 176.600 -0.656 0.000 0.994 243 E CA 0.977 56.465 56.400 -1.520 0.000 0.801 243 E CB 0.032 28.798 29.700 -1.556 0.000 0.743 243 E HN 0.098 nan 8.360 nan 0.000 0.453 244 S N -0.183 115.264 115.700 -0.422 0.000 2.351 244 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 244 S C 2.083 176.509 174.600 -0.289 0.000 1.035 244 S CA 1.604 59.595 58.200 -0.348 0.000 1.031 244 S CB -0.419 62.639 63.200 -0.237 0.000 0.928 244 S HN 0.447 nan 8.310 nan 0.000 0.433 245 A N 0.446 123.218 122.820 -0.081 0.000 1.902 245 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 245 A C 2.056 179.673 177.584 0.055 0.000 1.181 245 A CA 1.758 53.889 52.037 0.156 0.000 0.623 245 A CB -1.119 18.227 19.000 0.577 0.000 0.818 245 A HN 0.697 nan 8.150 nan 0.000 0.443 246 F N 1.262 121.014 119.950 -0.332 0.000 2.075 246 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 246 F C 2.556 178.218 175.800 -0.230 0.000 1.113 246 F CA 2.058 59.756 58.000 -0.503 0.000 1.218 246 F CB -0.354 38.313 39.000 -0.556 0.000 0.984 246 F HN 0.191 nan 8.300 nan 0.000 0.472 247 S N -0.129 115.459 115.700 -0.185 0.000 2.383 247 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 247 S C 2.163 176.527 174.600 -0.393 0.000 1.026 247 S CA 1.174 59.185 58.200 -0.315 0.000 0.981 247 S CB -0.545 62.271 63.200 -0.640 0.000 0.818 247 S HN 0.260 nan 8.310 nan 0.000 0.472 248 V N 1.793 121.453 119.914 -0.423 0.000 2.244 248 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 248 V C 2.202 178.090 176.094 -0.343 0.000 1.042 248 V CA 1.661 63.719 62.300 -0.402 0.000 1.006 248 V CB -0.590 30.896 31.823 -0.561 0.000 0.641 248 V HN 0.564 nan 8.190 nan 0.000 0.446 249 H N -0.482 118.494 119.070 -0.156 0.000 2.448 249 H HA 0.231 4.787 4.556 -0.000 0.000 0.292 249 H C 1.997 177.157 175.328 -0.280 0.000 1.035 249 H CA 1.343 57.294 56.048 -0.162 0.000 1.349 249 H CB 0.070 29.682 29.762 -0.251 0.000 1.425 249 H HN 0.466 nan 8.280 nan 0.000 0.539 250 A N 0.518 123.117 122.820 -0.368 0.000 2.387 250 A HA 0.335 4.655 4.320 -0.000 0.000 0.234 250 A C 1.546 178.907 177.584 -0.371 0.000 1.253 250 A CA 0.123 51.826 52.037 -0.557 0.000 0.894 250 A CB 0.360 18.932 19.000 -0.713 0.000 0.963 250 A HN 0.144 nan 8.150 nan 0.000 0.508 251 V N -2.731 117.014 119.914 -0.282 0.000 4.178 251 V HA 0.030 4.150 4.120 -0.000 0.000 0.173 251 V C 1.673 177.663 176.094 -0.173 0.000 1.265 251 V CA 0.604 62.809 62.300 -0.159 0.000 1.269 251 V CB -1.178 30.632 31.823 -0.022 0.000 1.466 251 V HN 0.436 nan 8.190 nan 0.000 0.573 252 Y N 1.605 121.797 120.300 -0.180 0.000 2.089 252 Y HA -0.253 4.296 4.550 -0.000 0.000 0.282 252 Y C 2.358 178.267 175.900 0.014 0.000 1.139 252 Y CA 2.684 60.731 58.100 -0.087 0.000 1.123 252 Y CB -0.065 38.331 38.460 -0.107 0.000 0.980 252 Y HN 0.448 nan 8.280 nan 0.000 0.493 253 D N -0.223 120.176 120.400 -0.001 0.000 2.178 253 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 253 D C 2.077 178.405 176.300 0.047 0.000 0.974 253 D CA 1.144 55.168 54.000 0.041 0.000 0.841 253 D CB -0.271 40.670 40.800 0.235 0.000 0.953 253 D HN 0.446 nan 8.370 nan 0.000 0.478 254 A N -0.469 122.379 122.820 0.047 0.000 2.015 254 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 254 A C 2.135 179.676 177.584 -0.073 0.000 1.163 254 A CA 0.874 52.957 52.037 0.077 0.000 0.646 254 A CB -0.283 18.619 19.000 -0.163 0.000 0.806 254 A HN 0.322 nan 8.150 nan 0.000 0.448 255 L N -3.355 117.736 121.223 -0.220 0.000 2.416 255 L HA 0.173 4.513 4.340 -0.000 0.000 0.188 255 L C 2.288 179.084 176.870 -0.124 0.000 1.145 255 L CA 0.671 55.375 54.840 -0.226 0.000 0.826 255 L CB -0.657 41.145 42.059 -0.429 0.000 1.064 255 L HN 0.370 nan 8.230 nan 0.000 0.490 256 F N 1.212 120.951 119.950 -0.350 0.000 2.102 256 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 256 F C 2.167 177.853 175.800 -0.191 0.000 1.105 256 F CA 1.678 59.486 58.000 -0.320 0.000 1.239 256 F CB -0.686 37.930 39.000 -0.639 0.000 0.991 256 F HN 0.006 nan 8.300 nan 0.000 0.474 257 G N -0.257 108.424 108.800 -0.199 0.000 2.459 257 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 257 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 257 G C 1.514 176.291 174.900 -0.205 0.000 1.183 257 G CA 0.751 45.809 45.100 -0.069 0.000 0.776 257 G HN 0.336 nan 8.290 nan 0.000 0.552 258 Q N -0.493 119.144 119.800 -0.272 0.000 2.124 258 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 258 Q C 2.226 178.110 176.000 -0.193 0.000 0.977 258 Q CA 0.844 56.465 55.803 -0.303 0.000 0.850 258 Q CB -0.470 28.090 28.738 -0.295 0.000 0.901 258 Q HN 0.552 nan 8.270 nan 0.000 0.429 259 F N 0.770 120.554 119.950 -0.275 0.000 2.075 259 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 259 F C 2.223 177.867 175.800 -0.260 0.000 1.113 259 F CA 1.070 58.938 58.000 -0.219 0.000 1.218 259 F CB -0.375 38.490 39.000 -0.226 0.000 0.984 259 F HN -0.192 nan 8.300 nan 0.000 0.472 260 V N 1.132 120.724 119.914 -0.537 0.000 2.233 260 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 260 V C 2.553 178.518 176.094 -0.216 0.000 1.050 260 V CA 2.430 64.351 62.300 -0.631 0.000 1.010 260 V CB -0.754 30.436 31.823 -1.056 0.000 0.637 260 V HN 0.277 nan 8.190 nan 0.000 0.444 261 R N -0.547 119.803 120.500 -0.250 0.000 2.070 261 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 261 R C 2.579 178.839 176.300 -0.066 0.000 1.138 261 R CA 1.944 58.010 56.100 -0.057 0.000 0.936 261 R CB -0.363 29.936 30.300 -0.001 0.000 0.839 261 R HN 0.392 nan 8.270 nan 0.000 0.429 262 R N 0.363 120.778 120.500 -0.141 0.000 2.090 262 R HA -0.036 4.304 4.340 -0.000 0.000 0.219 262 R C 1.450 177.642 176.300 -0.181 0.000 1.100 262 R CA 0.873 56.892 56.100 -0.135 0.000 0.991 262 R CB 0.348 30.574 30.300 -0.123 0.000 0.893 262 R HN 0.093 nan 8.270 nan 0.000 0.443 263 E N -0.733 119.275 120.200 -0.320 0.000 2.442 263 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 263 E C 0.785 177.147 176.600 -0.396 0.000 1.030 263 E CA 0.415 56.565 56.400 -0.417 0.000 0.869 263 E CB 0.275 29.583 29.700 -0.653 0.000 0.857 263 E HN 0.277 nan 8.360 nan 0.000 0.505 264 F N -0.846 118.828 119.950 -0.460 0.000 2.515 264 F HA 0.134 4.661 4.527 -0.000 0.000 0.267 264 F C 1.666 177.293 175.800 -0.288 0.000 0.923 264 F CA 0.141 57.930 58.000 -0.352 0.000 1.107 264 F CB -0.311 38.469 39.000 -0.367 0.000 1.175 264 F HN -0.192 nan 8.300 nan 0.000 0.742 265 F N 1.050 121.124 119.950 0.206 0.000 2.146 265 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 265 F C 2.579 178.323 175.800 -0.092 0.000 1.096 265 F CA 1.691 59.749 58.000 0.096 0.000 1.275 265 F CB -0.737 38.191 39.000 -0.121 0.000 1.008 265 F HN 0.115 nan 8.300 nan 0.000 0.480 266 Q N 0.676 120.483 119.800 0.011 0.000 2.079 266 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 266 Q C 2.281 178.221 176.000 -0.099 0.000 0.974 266 Q CA 1.505 57.274 55.803 -0.057 0.000 0.840 266 Q CB -0.190 28.504 28.738 -0.074 0.000 0.898 266 Q HN 0.250 nan 8.270 nan 0.000 0.430 267 R N -0.785 119.629 120.500 -0.144 0.000 2.090 267 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 267 R C 1.699 177.854 176.300 -0.241 0.000 1.110 267 R CA 1.264 57.257 56.100 -0.178 0.000 0.973 267 R CB 0.040 30.230 30.300 -0.184 0.000 0.869 267 R HN 0.348 nan 8.270 nan 0.000 0.440 268 L N -0.916 120.107 121.223 -0.333 0.000 2.470 268 L HA 0.236 4.576 4.340 -0.000 0.000 0.219 268 L C 2.448 178.985 176.870 -0.556 0.000 1.071 268 L CA 0.422 54.993 54.840 -0.447 0.000 0.850 268 L CB -0.198 41.490 42.059 -0.618 0.000 1.040 268 L HN 0.166 nan 8.230 nan 0.000 0.475 269 A N 1.393 123.948 122.820 -0.441 0.000 1.892 269 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 269 A C -0.131 177.263 177.584 -0.318 0.000 1.188 269 A CA 1.861 53.643 52.037 -0.426 0.000 0.631 269 A CB -1.752 17.340 19.000 0.152 0.000 0.822 269 A HN 0.234 nan 8.150 nan 0.000 0.447 270 P HA -0.172 nan 4.420 nan 0.000 0.216 270 P C 1.324 178.485 177.300 -0.233 0.000 1.150 270 P CA 1.393 64.400 63.100 -0.155 0.000 0.843 270 P CB -0.154 31.468 31.700 -0.131 0.000 0.787 271 R N -1.917 118.365 120.500 -0.363 0.000 2.241 271 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 271 R C 0.836 176.715 176.300 -0.702 0.000 1.101 271 R CA 0.939 56.721 56.100 -0.530 0.000 0.995 271 R CB -0.544 29.352 30.300 -0.673 0.000 0.870 271 R HN 0.283 nan 8.270 nan 0.000 0.463 272 F N -0.282 119.384 119.950 -0.473 0.000 2.750 272 F HA 0.306 4.833 4.527 -0.000 0.000 0.297 272 F C 1.143 176.840 175.800 -0.172 0.000 1.138 272 F CA -0.100 57.680 58.000 -0.367 0.000 1.346 272 F CB 0.899 39.528 39.000 -0.619 0.000 0.965 272 F HN 0.059 nan 8.300 nan 0.000 0.514 273 G N 1.305 110.088 108.800 -0.028 0.000 2.273 273 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 273 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 273 G C -0.439 174.544 174.900 0.138 0.000 1.047 273 G CA 0.342 45.472 45.100 0.050 0.000 0.869 273 G HN 0.397 nan 8.290 nan 0.000 0.502 274 D N -0.323 120.149 120.400 0.121 0.000 2.460 274 D HA 0.378 5.018 4.640 -0.000 0.000 0.232 274 D C 0.960 177.381 176.300 0.202 0.000 1.079 274 D CA -0.890 53.253 54.000 0.239 0.000 0.864 274 D CB 0.157 41.175 40.800 0.364 0.000 1.048 274 D HN 0.001 nan 8.370 nan 0.000 0.523 275 N N 3.035 121.894 118.700 0.264 0.000 2.254 275 N HA -0.010 4.730 4.740 -0.000 0.000 0.190 275 N C 1.391 177.069 175.510 0.280 0.000 1.107 275 N CA -0.081 53.119 53.050 0.250 0.000 0.869 275 N CB 0.525 39.191 38.487 0.299 0.000 0.983 275 N HN 0.390 nan 8.380 nan 0.000 0.487 276 L N 1.126 122.510 121.223 0.268 0.000 2.007 276 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 276 L C 1.955 178.994 176.870 0.282 0.000 1.073 276 L CA 1.853 56.793 54.840 0.168 0.000 0.744 276 L CB -1.141 40.937 42.059 0.031 0.000 0.898 276 L HN -0.019 nan 8.230 nan 0.000 0.435 277 T N 0.520 115.225 114.554 0.253 0.000 2.720 277 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 277 T C -0.547 174.212 174.700 0.098 0.000 1.037 277 T CA 1.873 64.074 62.100 0.169 0.000 1.144 277 T CB -1.190 67.667 68.868 -0.020 0.000 0.864 277 T HN 0.292 nan 8.240 nan 0.000 0.444 278 P HA -0.031 nan 4.420 nan 0.000 0.219 278 P C 1.162 178.419 177.300 -0.072 0.000 1.146 278 P CA 0.620 63.712 63.100 -0.015 0.000 0.808 278 P CB -0.162 31.538 31.700 -0.001 0.000 0.779 279 F N -0.821 118.985 119.950 -0.240 0.000 2.134 279 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 279 F C 1.791 177.281 175.800 -0.517 0.000 1.097 279 F CA 1.605 59.274 58.000 -0.552 0.000 1.264 279 F CB -0.639 37.724 39.000 -1.061 0.000 1.001 279 F HN -0.194 nan 8.300 nan 0.000 0.479 280 F N 0.128 120.100 119.950 0.036 0.000 2.293 280 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 280 F C 2.229 177.995 175.800 -0.056 0.000 1.089 280 F CA 0.916 58.926 58.000 0.017 0.000 1.377 280 F CB -0.550 38.575 39.000 0.207 0.000 1.051 280 F HN -0.094 nan 8.300 nan 0.000 0.511 281 I N 0.030 120.660 120.570 0.100 0.000 2.493 281 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 281 I C 1.880 177.945 176.117 -0.087 0.000 1.160 281 I CA 0.710 62.032 61.300 0.037 0.000 1.445 281 I CB -0.453 37.512 38.000 -0.058 0.000 1.086 281 I HN 0.154 nan 8.210 nan 0.000 0.433 282 N N 0.883 119.459 118.700 -0.206 0.000 2.120 282 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 282 N C 1.837 177.165 175.510 -0.304 0.000 1.024 282 N CA 1.335 54.229 53.050 -0.259 0.000 0.852 282 N CB -0.237 38.021 38.487 -0.381 0.000 1.003 282 N HN 0.481 nan 8.380 nan 0.000 0.424 283 Q N 0.257 119.804 119.800 -0.421 0.000 2.050 283 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 283 Q C 2.118 177.629 176.000 -0.814 0.000 0.980 283 Q CA 1.483 56.895 55.803 -0.652 0.000 0.840 283 Q CB -0.163 28.217 28.738 -0.596 0.000 0.898 283 Q HN 0.380 nan 8.270 nan 0.000 0.424 284 A N 0.890 123.490 122.820 -0.367 0.000 1.933 284 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 284 A C 2.051 179.663 177.584 0.046 0.000 1.175 284 A CA 1.275 53.252 52.037 -0.100 0.000 0.628 284 A CB -0.316 18.770 19.000 0.143 0.000 0.814 284 A HN 0.238 nan 8.150 nan 0.000 0.444 285 Q N -0.646 119.161 119.800 0.011 0.000 2.172 285 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 285 Q C 2.155 178.249 176.000 0.156 0.000 0.964 285 Q CA 1.826 57.692 55.803 0.106 0.000 0.855 285 Q CB -1.009 27.746 28.738 0.029 0.000 0.918 285 Q HN 0.662 nan 8.270 nan 0.000 0.444 286 T N 0.693 115.266 114.554 0.031 0.000 2.777 286 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 286 T C 1.766 176.626 174.700 0.267 0.000 1.040 286 T CA 1.063 63.219 62.100 0.093 0.000 1.141 286 T CB -0.391 68.482 68.868 0.008 0.000 0.868 286 T HN 0.393 nan 8.240 nan 0.000 0.444 287 Y N -0.192 120.186 120.300 0.130 0.000 2.224 287 Y HA -0.120 4.430 4.550 -0.000 0.000 0.289 287 Y C 2.307 178.303 175.900 0.161 0.000 1.146 287 Y CA 0.487 58.674 58.100 0.145 0.000 1.182 287 Y CB -0.365 38.187 38.460 0.153 0.000 0.983 287 Y HN 0.152 nan 8.280 nan 0.000 0.524 288 F N 1.530 121.631 119.950 0.250 0.000 2.134 288 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 288 F C 2.317 178.205 175.800 0.147 0.000 1.097 288 F CA 1.495 59.608 58.000 0.188 0.000 1.264 288 F CB -0.256 38.845 39.000 0.168 0.000 1.001 288 F HN -0.024 nan 8.300 nan 0.000 0.479 289 Q N 0.308 120.233 119.800 0.208 0.000 2.230 289 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 289 Q C 2.501 178.515 176.000 0.025 0.000 0.963 289 Q CA 1.409 57.273 55.803 0.102 0.000 0.866 289 Q CB -0.343 28.498 28.738 0.172 0.000 0.931 289 Q HN 0.534 nan 8.270 nan 0.000 0.452 290 I N 0.392 121.009 120.570 0.078 0.000 2.202 290 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 290 I C 2.265 178.404 176.117 0.037 0.000 1.091 290 I CA 0.956 62.310 61.300 0.090 0.000 1.368 290 I CB -0.342 37.752 38.000 0.157 0.000 1.058 290 I HN 0.053 nan 8.210 nan 0.000 0.410 291 A N 0.699 123.478 122.820 -0.068 0.000 1.902 291 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 291 A C 2.363 179.645 177.584 -0.502 0.000 1.181 291 A CA 1.951 53.768 52.037 -0.367 0.000 0.623 291 A CB -0.573 18.089 19.000 -0.564 0.000 0.818 291 A HN 0.348 nan 8.150 nan 0.000 0.443 292 K N -0.387 119.759 120.400 -0.423 0.000 2.074 292 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 292 K C 2.227 178.743 176.600 -0.140 0.000 1.048 292 K CA 1.913 58.015 56.287 -0.308 0.000 0.926 292 K CB -0.246 32.104 32.500 -0.251 0.000 0.713 292 K HN 0.662 nan 8.250 nan 0.000 0.444 293 Q N -0.720 119.050 119.800 -0.050 0.000 2.096 293 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 293 Q C 2.178 178.252 176.000 0.123 0.000 0.982 293 Q CA 1.583 57.414 55.803 0.048 0.000 0.850 293 Q CB -0.254 28.531 28.738 0.079 0.000 0.901 293 Q HN 0.553 nan 8.270 nan 0.000 0.422 294 G N 0.111 109.022 108.800 0.186 0.000 2.402 294 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 294 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 294 G C 1.518 176.633 174.900 0.358 0.000 1.162 294 G CA 0.760 46.145 45.100 0.475 0.000 0.777 294 G HN 0.204 nan 8.290 nan 0.000 0.539 295 V N 0.632 120.485 119.914 -0.101 0.000 2.332 295 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 295 V C 2.914 178.990 176.094 -0.032 0.000 1.055 295 V CA 2.278 64.474 62.300 -0.173 0.000 1.038 295 V CB -0.612 30.976 31.823 -0.391 0.000 0.651 295 V HN 0.434 nan 8.190 nan 0.000 0.450 296 Q N -0.636 119.129 119.800 -0.059 0.000 2.079 296 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 296 Q C 2.256 178.281 176.000 0.041 0.000 0.974 296 Q CA 1.756 57.519 55.803 -0.066 0.000 0.840 296 Q CB -0.317 28.486 28.738 0.108 0.000 0.898 296 Q HN 0.689 nan 8.270 nan 0.000 0.430 297 D N 0.503 120.986 120.400 0.139 0.000 2.117 297 D HA -0.173 4.466 4.640 -0.000 0.000 0.197 297 D C 1.958 178.362 176.300 0.173 0.000 0.987 297 D CA 0.857 54.980 54.000 0.205 0.000 0.829 297 D CB 0.212 41.190 40.800 0.296 0.000 0.961 297 D HN 0.125 nan 8.370 nan 0.000 0.460 298 L N 0.044 121.299 121.223 0.053 0.000 2.005 298 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 298 L C 2.125 178.786 176.870 -0.349 0.000 1.072 298 L CA 1.633 56.319 54.840 -0.257 0.000 0.744 298 L CB -1.121 40.533 42.059 -0.674 0.000 0.895 298 L HN 0.058 nan 8.230 nan 0.000 0.433 299 Y N -2.260 118.025 120.300 -0.024 0.000 2.395 299 Y HA -0.115 4.435 4.550 -0.000 0.000 0.293 299 Y C 1.841 177.783 175.900 0.070 0.000 1.123 299 Y CA 1.547 59.627 58.100 -0.034 0.000 1.227 299 Y CB -0.201 38.238 38.460 -0.035 0.000 1.012 299 Y HN 0.221 nan 8.280 nan 0.000 0.552 300 Y N -1.930 118.523 120.300 0.255 0.000 2.382 300 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 300 Y C 2.320 178.285 175.900 0.108 0.000 1.151 300 Y CA 0.148 58.352 58.100 0.173 0.000 1.198 300 Y CB -0.330 38.223 38.460 0.154 0.000 1.195 300 Y HN -0.025 nan 8.280 nan 0.000 0.530 301 N N 0.009 118.853 118.700 0.241 0.000 2.142 301 N HA -0.155 4.584 4.740 -0.000 0.000 0.186 301 N C 1.421 176.990 175.510 0.098 0.000 1.023 301 N CA 1.446 54.585 53.050 0.149 0.000 0.852 301 N CB -0.033 38.530 38.487 0.127 0.000 0.998 301 N HN 0.275 nan 8.380 nan 0.000 0.424 302 C N -0.132 119.216 119.300 0.081 0.000 2.541 302 C HA 0.210 4.669 4.460 -0.000 0.000 0.284 302 C C 2.583 177.576 174.990 0.004 0.000 1.341 302 C CA -0.093 58.944 59.018 0.031 0.000 1.732 302 C CB -0.876 26.880 27.740 0.027 0.000 2.126 302 C HN 0.422 nan 8.230 nan 0.000 0.505 303 L N 0.676 121.907 121.223 0.014 0.000 2.200 303 L HA 0.188 4.528 4.340 -0.000 0.000 0.200 303 L C 2.777 179.700 176.870 0.088 0.000 1.072 303 L CA 1.479 56.327 54.840 0.014 0.000 0.787 303 L CB -1.232 40.834 42.059 0.012 0.000 0.957 303 L HN 0.429 nan 8.230 nan 0.000 0.459 304 G N -0.425 108.471 108.800 0.161 0.000 2.471 304 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.219 304 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.219 304 G C 0.698 175.672 174.900 0.123 0.000 1.125 304 G CA 0.727 45.932 45.100 0.176 0.000 0.775 304 G HN 0.284 nan 8.290 nan 0.000 0.548 305 D N 0.074 120.541 120.400 0.111 0.000 2.462 305 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 305 D C 0.133 176.465 176.300 0.054 0.000 1.173 305 D CA -0.397 53.648 54.000 0.075 0.000 0.831 305 D CB 0.229 41.075 40.800 0.076 0.000 1.001 305 D HN 0.225 nan 8.370 nan 0.000 0.499 306 D N 2.164 122.602 120.400 0.062 0.000 2.533 306 D HA -0.053 4.587 4.640 -0.000 0.000 0.236 306 D C -1.124 175.194 176.300 0.030 0.000 1.137 306 D CA -0.996 53.038 54.000 0.056 0.000 0.867 306 D CB 1.887 42.751 40.800 0.107 0.000 1.170 306 D HN -0.005 nan 8.370 nan 0.000 0.474 307 P HA -0.153 nan 4.420 nan 0.000 0.219 307 P C 0.869 178.111 177.300 -0.096 0.000 1.146 307 P CA 1.223 64.303 63.100 -0.032 0.000 0.808 307 P CB 0.390 32.075 31.700 -0.026 0.000 0.779 308 E N -1.758 118.348 120.200 -0.158 0.000 2.399 308 E HA 0.088 4.438 4.350 -0.000 0.000 0.205 308 E C 0.642 176.843 176.600 -0.666 0.000 0.906 308 E CA 0.039 56.169 56.400 -0.449 0.000 0.998 308 E CB 0.288 29.601 29.700 -0.645 0.000 1.002 308 E HN 0.134 nan 8.360 nan 0.000 0.501 309 F N 0.033 119.982 119.950 -0.001 0.000 2.735 309 F HA 0.284 4.811 4.527 -0.000 0.000 0.304 309 F C 1.730 177.575 175.800 0.075 0.000 1.119 309 F CA -0.287 57.742 58.000 0.049 0.000 1.280 309 F CB 0.734 39.763 39.000 0.048 0.000 0.994 309 F HN -0.061 nan 8.300 nan 0.000 0.520 310 S N 0.867 116.644 115.700 0.128 0.000 2.353 310 S HA -0.286 4.183 4.470 -0.000 0.000 0.222 310 S C 2.067 176.719 174.600 0.087 0.000 1.035 310 S CA 2.546 60.802 58.200 0.094 0.000 1.025 310 S CB -0.279 62.949 63.200 0.047 0.000 0.902 310 S HN 0.529 nan 8.310 nan 0.000 0.440 311 D N -0.976 119.471 120.400 0.078 0.000 2.097 311 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 311 D C 1.874 178.226 176.300 0.086 0.000 0.989 311 D CA 1.606 55.645 54.000 0.065 0.000 0.827 311 D CB -0.469 40.363 40.800 0.054 0.000 0.966 311 D HN 0.600 nan 8.370 nan 0.000 0.456 312 Y N 1.182 121.508 120.300 0.044 0.000 2.097 312 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 312 Y C 1.962 177.847 175.900 -0.024 0.000 1.152 312 Y CA 2.056 60.182 58.100 0.044 0.000 1.136 312 Y CB -0.644 37.907 38.460 0.152 0.000 0.975 312 Y HN -0.015 nan 8.280 nan 0.000 0.498 313 N N 0.463 119.126 118.700 -0.061 0.000 2.149 313 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 313 N C 1.891 177.235 175.510 -0.275 0.000 1.019 313 N CA 1.640 54.551 53.050 -0.231 0.000 0.857 313 N CB -0.385 38.094 38.487 -0.012 0.000 0.997 313 N HN 0.477 nan 8.380 nan 0.000 0.426 314 R N -0.057 120.365 120.500 -0.131 0.000 2.092 314 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 314 R C 1.989 178.196 176.300 -0.155 0.000 1.119 314 R CA 1.204 57.248 56.100 -0.094 0.000 0.970 314 R CB -0.397 29.895 30.300 -0.012 0.000 0.864 314 R HN 0.190 nan 8.270 nan 0.000 0.440 315 T N 0.828 115.265 114.554 -0.195 0.000 2.708 315 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 315 T C 1.996 176.495 174.700 -0.335 0.000 1.037 315 T CA 1.384 63.365 62.100 -0.198 0.000 1.146 315 T CB -0.129 68.634 68.868 -0.175 0.000 0.865 315 T HN -0.008 nan 8.240 nan 0.000 0.435 316 V N 1.497 121.057 119.914 -0.591 0.000 2.295 316 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 316 V C 2.479 177.953 176.094 -1.033 0.000 1.049 316 V CA 1.652 63.432 62.300 -0.867 0.000 1.024 316 V CB -0.594 30.541 31.823 -1.148 0.000 0.648 316 V HN 0.491 nan 8.190 nan 0.000 0.447 317 M N -0.964 118.123 119.600 -0.855 0.000 2.229 317 M HA -0.153 4.326 4.480 -0.000 0.000 0.264 317 M C 2.444 178.629 176.300 -0.192 0.000 1.063 317 M CA 1.614 56.455 55.300 -0.766 0.000 1.114 317 M CB -0.433 31.725 32.600 -0.738 0.000 1.387 317 M HN 0.177 nan 8.290 nan 0.000 0.420 318 R N 0.311 120.771 120.500 -0.067 0.000 2.096 318 R HA -0.139 4.200 4.340 -0.000 0.000 0.235 318 R C 2.174 178.597 176.300 0.205 0.000 1.127 318 R CA 1.294 57.517 56.100 0.206 0.000 0.968 318 R CB -0.358 30.062 30.300 0.200 0.000 0.861 318 R HN 0.399 nan 8.270 nan 0.000 0.440 319 N N 0.307 119.021 118.700 0.023 0.000 2.058 319 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 319 N C 1.461 177.116 175.510 0.241 0.000 1.037 319 N CA 1.390 54.482 53.050 0.069 0.000 0.848 319 N CB -0.151 38.290 38.487 -0.077 0.000 1.021 319 N HN 0.226 nan 8.380 nan 0.000 0.422 320 W N 1.401 122.760 121.300 0.099 0.000 2.342 320 W HA -0.020 4.640 4.660 -0.000 0.000 0.297 320 W C 2.465 179.194 176.519 0.349 0.000 1.213 320 W CA 1.051 58.541 57.345 0.242 0.000 1.251 320 W CB -1.490 28.112 29.460 0.238 0.000 1.136 320 W HN 0.102 nan 8.180 nan 0.000 0.526 321 T N -0.235 114.626 114.554 0.513 0.000 2.746 321 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 321 T C 2.064 176.828 174.700 0.107 0.000 1.039 321 T CA 1.989 64.242 62.100 0.256 0.000 1.142 321 T CB -0.807 67.971 68.868 -0.151 0.000 0.866 321 T HN 0.265 nan 8.240 nan 0.000 0.444 322 G N 1.287 110.207 108.800 0.200 0.000 2.402 322 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 322 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 322 G C 1.476 176.450 174.900 0.124 0.000 1.162 322 G CA 0.973 46.232 45.100 0.266 0.000 0.777 322 G HN 0.473 nan 8.290 nan 0.000 0.539 323 K N -0.563 119.879 120.400 0.071 0.000 2.032 323 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 323 K C 2.087 178.456 176.600 -0.385 0.000 1.048 323 K CA 1.441 57.614 56.287 -0.190 0.000 0.927 323 K CB -0.299 32.052 32.500 -0.248 0.000 0.712 323 K HN 0.501 nan 8.250 nan 0.000 0.441 324 W N 0.438 121.791 121.300 0.088 0.000 3.077 324 W HA 0.079 4.739 4.660 -0.000 0.000 0.266 324 W C 1.637 178.164 176.519 0.012 0.000 1.300 324 W CA -0.578 56.789 57.345 0.037 0.000 1.586 324 W CB 0.079 29.557 29.460 0.030 0.000 1.103 324 W HN 0.155 nan 8.180 nan 0.000 0.652 325 L N 0.953 122.268 121.223 0.154 0.000 2.093 325 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 325 L C 2.243 179.142 176.870 0.047 0.000 1.085 325 L CA 2.072 56.942 54.840 0.050 0.000 0.755 325 L CB -0.860 41.230 42.059 0.051 0.000 0.904 325 L HN 0.061 nan 8.230 nan 0.000 0.435 326 E N -0.468 119.759 120.200 0.045 0.000 2.031 326 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 326 E C -0.535 176.081 176.600 0.026 0.000 0.994 326 E CA 1.525 57.938 56.400 0.022 0.000 0.800 326 E CB -0.742 28.954 29.700 -0.006 0.000 0.752 326 E HN 0.384 nan 8.360 nan 0.000 0.447 327 P HA -0.071 nan 4.420 nan 0.000 0.218 327 P C 1.008 178.381 177.300 0.122 0.000 1.149 327 P CA 1.406 64.548 63.100 0.070 0.000 0.817 327 P CB 0.042 31.812 31.700 0.118 0.000 0.785 328 T N -0.703 113.953 114.554 0.170 0.000 2.821 328 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 328 T C 1.751 176.493 174.700 0.069 0.000 1.046 328 T CA 0.914 63.127 62.100 0.188 0.000 1.139 328 T CB -0.753 68.193 68.868 0.130 0.000 0.871 328 T HN 0.073 nan 8.240 nan 0.000 0.454 329 I N 1.300 121.884 120.570 0.024 0.000 2.226 329 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 329 I C 2.873 179.004 176.117 0.023 0.000 1.100 329 I CA 0.978 62.278 61.300 -0.000 0.000 1.374 329 I CB -0.397 37.599 38.000 -0.007 0.000 1.057 329 I HN 0.192 nan 8.210 nan 0.000 0.413 330 A N 0.724 123.560 122.820 0.028 0.000 1.902 330 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 330 A C 2.542 180.148 177.584 0.036 0.000 1.181 330 A CA 1.870 53.921 52.037 0.024 0.000 0.623 330 A CB -0.816 18.191 19.000 0.011 0.000 0.818 330 A HN 0.436 nan 8.150 nan 0.000 0.443 331 A N -0.196 122.638 122.820 0.022 0.000 1.865 331 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 331 A C 2.191 179.873 177.584 0.164 0.000 1.191 331 A CA 1.597 53.600 52.037 -0.056 0.000 0.623 331 A CB -0.685 18.129 19.000 -0.309 0.000 0.826 331 A HN 0.475 nan 8.150 nan 0.000 0.444 332 L N -1.052 120.315 121.223 0.239 0.000 2.046 332 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 332 L C 2.833 179.812 176.870 0.182 0.000 1.077 332 L CA 1.711 56.711 54.840 0.267 0.000 0.747 332 L CB -0.476 41.597 42.059 0.024 0.000 0.896 332 L HN 0.482 nan 8.230 nan 0.000 0.432 333 R N 0.314 120.874 120.500 0.100 0.000 2.083 333 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 333 R C 1.792 178.150 176.300 0.097 0.000 1.137 333 R CA 2.200 58.342 56.100 0.070 0.000 0.951 333 R CB -0.232 30.090 30.300 0.036 0.000 0.851 333 R HN 0.322 nan 8.270 nan 0.000 0.434 334 D N -0.162 120.304 120.400 0.111 0.000 2.144 334 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 334 D C 1.529 177.889 176.300 0.100 0.000 0.978 334 D CA 0.899 54.951 54.000 0.087 0.000 0.833 334 D CB -0.366 40.480 40.800 0.076 0.000 0.961 334 D HN 0.202 nan 8.370 nan 0.000 0.470 335 F N 1.035 121.017 119.950 0.053 0.000 2.269 335 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 335 F C 2.074 177.854 175.800 -0.034 0.000 1.082 335 F CA 0.880 58.865 58.000 -0.024 0.000 1.360 335 F CB -0.074 39.019 39.000 0.154 0.000 1.041 335 F HN -0.164 nan 8.300 nan 0.000 0.512 336 M N 0.087 119.780 119.600 0.155 0.000 2.260 336 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 336 M C 2.522 178.884 176.300 0.103 0.000 1.066 336 M CA 1.363 56.810 55.300 0.244 0.000 1.082 336 M CB -2.279 30.432 32.600 0.185 0.000 1.388 336 M HN 0.275 nan 8.290 nan 0.000 0.419 337 G N -0.119 108.654 108.800 -0.045 0.000 2.479 337 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 337 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 337 G C 1.529 176.318 174.900 -0.184 0.000 1.115 337 G CA 0.452 45.508 45.100 -0.074 0.000 0.757 337 G HN 0.415 nan 8.290 nan 0.000 0.560 338 L N -0.415 120.524 121.223 -0.474 0.000 2.201 338 L HA 0.237 4.577 4.340 -0.000 0.000 0.212 338 L C 2.338 178.998 176.870 -0.349 0.000 1.105 338 L CA 1.116 55.556 54.840 -0.668 0.000 0.775 338 L CB -0.472 40.755 42.059 -1.387 0.000 0.913 338 L HN 0.241 nan 8.230 nan 0.000 0.440 339 F N -0.391 119.513 119.950 -0.077 0.000 2.216 339 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 339 F C 2.455 178.290 175.800 0.059 0.000 1.085 339 F CA 1.042 59.085 58.000 0.072 0.000 1.326 339 F CB -0.766 38.286 39.000 0.087 0.000 1.027 339 F HN 0.180 nan 8.300 nan 0.000 0.497 340 A N -0.213 122.717 122.820 0.183 0.000 2.067 340 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 340 A C 2.165 179.825 177.584 0.127 0.000 1.158 340 A CA 1.127 53.242 52.037 0.130 0.000 0.661 340 A CB -0.352 18.697 19.000 0.081 0.000 0.801 340 A HN 0.142 nan 8.150 nan 0.000 0.452 341 K N -0.289 120.189 120.400 0.130 0.000 2.228 341 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 341 K C 0.569 177.397 176.600 0.379 0.000 1.051 341 K CA 0.073 56.480 56.287 0.200 0.000 0.960 341 K CB -0.455 32.108 32.500 0.105 0.000 0.743 341 K HN 0.469 nan 8.250 nan 0.000 0.458 342 L N 2.392 123.808 121.223 0.323 0.000 2.482 342 L HA 0.036 4.376 4.340 -0.000 0.000 0.273 342 L C -1.984 175.008 176.870 0.203 0.000 1.228 342 L CA -1.650 53.306 54.840 0.193 0.000 0.827 342 L CB -0.413 41.686 42.059 0.067 0.000 1.099 342 L HN -0.116 nan 8.230 nan 0.000 0.494 343 P HA 0.085 nan 4.420 nan 0.000 0.271 343 P C -0.707 176.676 177.300 0.139 0.000 1.216 343 P CA -0.278 62.939 63.100 0.195 0.000 0.771 343 P CB 0.711 32.561 31.700 0.251 0.000 0.864 344 A N 3.164 126.047 122.820 0.105 0.000 2.587 344 A HA 0.350 4.670 4.320 -0.000 0.000 0.233 344 A C 1.585 179.196 177.584 0.046 0.000 1.049 344 A CA 0.871 52.950 52.037 0.071 0.000 0.754 344 A CB -1.307 17.726 19.000 0.056 0.000 0.977 344 A HN 0.926 nan 8.150 nan 0.000 0.509 345 G N 1.475 110.291 108.800 0.025 0.000 2.162 345 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 345 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 345 G C 0.884 175.762 174.900 -0.036 0.000 0.976 345 G CA 1.160 46.255 45.100 -0.009 0.000 0.655 345 G HN 1.119 nan 8.290 nan 0.000 0.533 346 T N -0.892 113.657 114.554 -0.008 0.000 2.770 346 T HA 0.271 4.621 4.350 -0.000 0.000 0.263 346 T C 1.163 175.821 174.700 -0.070 0.000 1.039 346 T CA 2.188 64.259 62.100 -0.049 0.000 1.142 346 T CB 0.070 68.981 68.868 0.071 0.000 0.868 346 T HN 0.832 nan 8.240 nan 0.000 0.435 347 T N 0.642 115.184 114.554 -0.020 0.000 2.739 347 T HA 0.497 4.847 4.350 -0.000 0.000 0.303 347 T C -2.313 172.364 174.700 -0.039 0.000 1.389 347 T CA -0.869 61.206 62.100 -0.041 0.000 1.001 347 T CB 1.842 70.694 68.868 -0.027 0.000 1.436 347 T HN 0.299 nan 8.240 nan 0.000 0.500 348 D N 0.138 120.496 120.400 -0.069 0.000 2.566 348 D HA 0.393 5.032 4.640 -0.000 0.000 0.254 348 D C 0.839 177.074 176.300 -0.108 0.000 1.090 348 D CA -0.830 53.129 54.000 -0.068 0.000 1.034 348 D CB 1.051 41.825 40.800 -0.044 0.000 1.434 348 D HN 0.551 nan 8.370 nan 0.000 0.509 349 K N -0.447 119.901 120.400 -0.087 0.000 2.160 349 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 349 K C 1.523 178.084 176.600 -0.066 0.000 1.047 349 K CA 1.575 57.806 56.287 -0.094 0.000 0.930 349 K CB 0.096 32.565 32.500 -0.052 0.000 0.720 349 K HN 0.548 nan 8.250 nan 0.000 0.450 350 E N 0.333 120.509 120.200 -0.039 0.000 2.072 350 E HA -0.169 4.180 4.350 -0.000 0.000 0.190 350 E C 1.640 178.237 176.600 -0.005 0.000 0.982 350 E CA 1.006 57.401 56.400 -0.008 0.000 0.803 350 E CB 0.158 29.855 29.700 -0.006 0.000 0.755 350 E HN 0.376 nan 8.360 nan 0.000 0.453 351 E N 0.443 120.622 120.200 -0.034 0.000 2.051 351 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 351 E C 2.262 178.850 176.600 -0.021 0.000 0.991 351 E CA 1.124 57.507 56.400 -0.028 0.000 0.799 351 E CB -0.111 29.556 29.700 -0.055 0.000 0.748 351 E HN 0.350 nan 8.360 nan 0.000 0.449 352 I N 1.151 121.659 120.570 -0.103 0.000 2.163 352 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 352 I C 2.498 178.625 176.117 0.017 0.000 1.085 352 I CA 1.314 62.535 61.300 -0.132 0.000 1.347 352 I CB -0.539 37.186 38.000 -0.458 0.000 1.044 352 I HN 0.109 nan 8.210 nan 0.000 0.408 353 T N 0.766 115.322 114.554 0.004 0.000 2.708 353 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 353 T C 2.094 176.912 174.700 0.196 0.000 1.037 353 T CA 1.490 63.629 62.100 0.066 0.000 1.146 353 T CB -0.407 68.521 68.868 0.101 0.000 0.865 353 T HN 0.488 nan 8.240 nan 0.000 0.435 354 A N 1.937 124.869 122.820 0.185 0.000 1.940 354 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 354 A C 2.594 180.307 177.584 0.214 0.000 1.176 354 A CA 2.350 54.513 52.037 0.210 0.000 0.631 354 A CB -0.959 18.105 19.000 0.106 0.000 0.814 354 A HN 0.621 nan 8.150 nan 0.000 0.446 355 S N -0.775 115.036 115.700 0.184 0.000 2.402 355 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 355 S C 1.806 176.607 174.600 0.335 0.000 1.021 355 S CA 1.241 59.572 58.200 0.219 0.000 0.974 355 S CB -0.384 62.929 63.200 0.188 0.000 0.800 355 S HN 0.233 nan 8.310 nan 0.000 0.484 356 L N 0.569 121.970 121.223 0.296 0.000 2.027 356 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 356 L C 2.400 179.317 176.870 0.079 0.000 1.074 356 L CA 1.722 56.635 54.840 0.122 0.000 0.745 356 L CB -1.764 40.199 42.059 -0.159 0.000 0.898 356 L HN 0.365 nan 8.230 nan 0.000 0.433 357 Y N -0.066 120.306 120.300 0.121 0.000 2.224 357 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 357 Y C 2.786 178.767 175.900 0.134 0.000 1.146 357 Y CA 1.049 59.218 58.100 0.115 0.000 1.182 357 Y CB -0.106 38.406 38.460 0.087 0.000 0.983 357 Y HN 0.151 nan 8.280 nan 0.000 0.524 358 R N -0.623 120.047 120.500 0.284 0.000 2.073 358 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 358 R C 2.167 178.599 176.300 0.220 0.000 1.134 358 R CA 1.723 57.950 56.100 0.213 0.000 0.952 358 R CB -0.845 29.550 30.300 0.158 0.000 0.850 358 R HN 0.196 nan 8.270 nan 0.000 0.433 359 V N 0.642 120.691 119.914 0.225 0.000 2.343 359 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 359 V C 2.386 178.640 176.094 0.266 0.000 1.051 359 V CA 1.599 64.032 62.300 0.222 0.000 1.036 359 V CB -0.297 31.666 31.823 0.234 0.000 0.654 359 V HN 0.132 nan 8.190 nan 0.000 0.451 360 V N 0.063 120.125 119.914 0.246 0.000 2.358 360 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 360 V C 2.246 178.589 176.094 0.416 0.000 1.047 360 V CA 2.058 64.555 62.300 0.327 0.000 1.035 360 V CB -0.674 31.282 31.823 0.222 0.000 0.658 360 V HN 0.547 nan 8.190 nan 0.000 0.452 361 D N 0.057 120.656 120.400 0.331 0.000 2.144 361 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 361 D C 1.890 178.339 176.300 0.249 0.000 0.978 361 D CA 1.248 55.410 54.000 0.270 0.000 0.833 361 D CB -0.302 40.630 40.800 0.220 0.000 0.961 361 D HN 0.409 nan 8.370 nan 0.000 0.470 362 D N -0.456 120.110 120.400 0.276 0.000 2.144 362 D HA -0.129 4.510 4.640 -0.000 0.000 0.200 362 D C 1.838 178.364 176.300 0.378 0.000 0.978 362 D CA 0.452 54.617 54.000 0.276 0.000 0.833 362 D CB -0.390 40.577 40.800 0.278 0.000 0.961 362 D HN 0.333 nan 8.370 nan 0.000 0.470 363 W N 1.579 123.046 121.300 0.279 0.000 2.388 363 W HA -0.017 4.642 4.660 -0.000 0.000 0.294 363 W C 1.970 178.697 176.519 0.347 0.000 1.212 363 W CA 0.827 58.394 57.345 0.369 0.000 1.271 363 W CB -0.393 29.188 29.460 0.201 0.000 1.126 363 W HN -0.149 nan 8.180 nan 0.000 0.535 364 I N 0.987 121.598 120.570 0.069 0.000 2.252 364 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 364 I C 2.736 178.780 176.117 -0.121 0.000 1.102 364 I CA 1.976 63.171 61.300 -0.175 0.000 1.385 364 I CB -1.236 36.797 38.000 0.055 0.000 1.064 364 I HN 0.236 nan 8.210 nan 0.000 0.414 365 E N 0.667 120.867 120.200 -0.000 0.000 2.047 365 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 365 E C 1.710 178.265 176.600 -0.076 0.000 0.987 365 E CA 1.792 58.181 56.400 -0.018 0.000 0.799 365 E CB -0.625 29.096 29.700 0.035 0.000 0.752 365 E HN 0.487 nan 8.360 nan 0.000 0.449 366 D N -1.778 118.582 120.400 -0.067 0.000 2.289 366 D HA 0.076 4.715 4.640 -0.000 0.000 0.207 366 D C 0.925 176.912 176.300 -0.522 0.000 0.966 366 D CA 0.921 54.747 54.000 -0.290 0.000 0.868 366 D CB 0.154 40.735 40.800 -0.367 0.000 0.943 366 D HN 0.661 nan 8.370 nan 0.000 0.514 367 Y N -0.398 119.811 120.300 -0.151 0.000 3.116 367 Y HA 0.400 4.950 4.550 -0.000 0.000 0.220 367 Y C 2.188 177.849 175.900 -0.398 0.000 0.965 367 Y CA -0.026 57.969 58.100 -0.174 0.000 1.476 367 Y CB -0.777 37.655 38.460 -0.046 0.000 1.493 367 Y HN -0.140 nan 8.280 nan 0.000 0.423 368 A N 1.077 123.593 122.820 -0.506 0.000 1.884 368 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 368 A C 2.323 179.816 177.584 -0.151 0.000 1.197 368 A CA 3.192 54.986 52.037 -0.405 0.000 0.637 368 A CB -1.408 17.164 19.000 -0.713 0.000 0.827 368 A HN 0.541 nan 8.150 nan 0.000 0.450 369 S N -0.498 115.092 115.700 -0.185 0.000 2.419 369 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 369 S C 1.798 176.303 174.600 -0.158 0.000 1.019 369 S CA 1.202 59.330 58.200 -0.121 0.000 0.982 369 S CB -0.464 62.673 63.200 -0.105 0.000 0.789 369 S HN 0.528 nan 8.310 nan 0.000 0.490 370 R N 1.736 122.051 120.500 -0.308 0.000 2.189 370 R HA 0.136 4.476 4.340 -0.000 0.000 0.223 370 R C 1.903 178.045 176.300 -0.263 0.000 1.092 370 R CA 1.204 57.042 56.100 -0.436 0.000 0.989 370 R CB -0.922 28.684 30.300 -1.157 0.000 0.876 370 R HN 0.854 nan 8.270 nan 0.000 0.457 371 I N -2.743 117.749 120.570 -0.130 0.000 3.947 371 I HA 0.255 4.424 4.170 -0.000 0.000 0.327 371 I C -0.978 175.169 176.117 0.050 0.000 1.519 371 I CA -0.283 61.026 61.300 0.015 0.000 1.122 371 I CB 0.456 38.527 38.000 0.119 0.000 1.146 371 I HN -0.220 nan 8.210 nan 0.000 0.442 372 D N 1.567 121.980 120.400 0.021 0.000 2.870 372 D HA -0.268 4.371 4.640 -0.000 0.000 0.228 372 D C -0.192 176.149 176.300 0.067 0.000 1.147 372 D CA 0.839 54.854 54.000 0.025 0.000 0.757 372 D CB -1.594 39.211 40.800 0.008 0.000 1.091 372 D HN 0.534 nan 8.370 nan 0.000 0.429 373 F N 1.697 121.638 119.950 -0.016 0.000 2.472 373 F HA 0.167 4.694 4.527 -0.000 0.000 0.364 373 F C 0.807 176.617 175.800 0.018 0.000 1.090 373 F CA -0.372 57.644 58.000 0.027 0.000 1.188 373 F CB 0.612 39.653 39.000 0.068 0.000 1.105 373 F HN -0.335 nan 8.300 nan 0.000 0.536 374 K N 6.882 126.953 120.400 -0.548 0.000 2.111 374 K HA 0.313 4.633 4.320 -0.000 0.000 0.249 374 K C -0.207 176.190 176.600 -0.339 0.000 1.157 374 K CA -0.068 56.017 56.287 -0.336 0.000 1.048 374 K CB -0.022 32.324 32.500 -0.256 0.000 1.498 374 K HN 0.606 nan 8.250 nan 0.000 0.344 375 A N 2.237 125.053 122.820 -0.006 0.000 2.328 375 A HA 0.134 4.453 4.320 -0.000 0.000 0.284 375 A C -0.135 177.564 177.584 0.192 0.000 1.160 375 A CA -0.486 51.714 52.037 0.271 0.000 0.818 375 A CB 0.322 19.668 19.000 0.576 0.000 1.087 375 A HN 0.493 nan 8.150 nan 0.000 0.504 376 D N 2.551 123.068 120.400 0.194 0.000 2.467 376 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 376 D C 1.453 177.874 176.300 0.202 0.000 1.103 376 D CA -0.441 53.652 54.000 0.155 0.000 0.886 376 D CB 0.640 41.504 40.800 0.106 0.000 1.025 376 D HN 0.664 nan 8.370 nan 0.000 0.514 377 R N 3.145 123.787 120.500 0.235 0.000 2.091 377 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 377 R C 1.093 177.549 176.300 0.261 0.000 1.136 377 R CA 1.673 57.942 56.100 0.282 0.000 0.959 377 R CB -0.504 30.014 30.300 0.362 0.000 0.856 377 R HN 0.327 nan 8.270 nan 0.000 0.437 378 D N 0.650 121.230 120.400 0.300 0.000 2.178 378 D HA -0.196 4.444 4.640 -0.000 0.000 0.202 378 D C 1.805 178.181 176.300 0.126 0.000 0.974 378 D CA 0.924 55.094 54.000 0.283 0.000 0.841 378 D CB -0.317 40.641 40.800 0.264 0.000 0.953 378 D HN 0.479 nan 8.370 nan 0.000 0.478 379 Q N 0.304 120.170 119.800 0.111 0.000 2.119 379 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 379 Q C 2.609 178.639 176.000 0.050 0.000 0.972 379 Q CA 0.814 56.663 55.803 0.076 0.000 0.847 379 Q CB 0.044 28.832 28.738 0.082 0.000 0.903 379 Q HN 0.393 nan 8.270 nan 0.000 0.433 380 I N -0.271 120.334 120.570 0.059 0.000 2.163 380 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 380 I C 2.198 178.275 176.117 -0.067 0.000 1.081 380 I CA 0.859 62.171 61.300 0.019 0.000 1.353 380 I CB -0.275 37.757 38.000 0.053 0.000 1.054 380 I HN 0.031 nan 8.210 nan 0.000 0.407 381 V N 0.967 120.791 119.914 -0.149 0.000 2.343 381 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 381 V C 2.411 178.416 176.094 -0.149 0.000 1.051 381 V CA 1.836 63.971 62.300 -0.275 0.000 1.036 381 V CB -0.720 30.692 31.823 -0.686 0.000 0.654 381 V HN 0.384 nan 8.190 nan 0.000 0.451 382 K N 0.174 120.533 120.400 -0.069 0.000 2.097 382 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 382 K C 2.313 178.900 176.600 -0.022 0.000 1.049 382 K CA 1.423 57.697 56.287 -0.023 0.000 0.933 382 K CB -0.406 32.104 32.500 0.017 0.000 0.717 382 K HN 0.486 nan 8.250 nan 0.000 0.442 383 A N 1.007 123.815 122.820 -0.020 0.000 1.902 383 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 383 A C 2.373 179.942 177.584 -0.025 0.000 1.181 383 A CA 1.442 53.471 52.037 -0.012 0.000 0.623 383 A CB -0.631 18.368 19.000 -0.002 0.000 0.818 383 A HN 0.068 nan 8.150 nan 0.000 0.443 384 V N 0.163 120.045 119.914 -0.053 0.000 2.307 384 V HA -0.233 3.886 4.120 -0.000 0.000 0.245 384 V C 2.496 178.561 176.094 -0.049 0.000 1.045 384 V CA 1.829 64.090 62.300 -0.064 0.000 1.024 384 V CB -0.787 30.957 31.823 -0.132 0.000 0.651 384 V HN 0.574 nan 8.190 nan 0.000 0.449 385 L N 0.383 121.569 121.223 -0.062 0.000 2.261 385 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 385 L C 2.583 179.445 176.870 -0.013 0.000 1.114 385 L CA 1.210 56.025 54.840 -0.043 0.000 0.777 385 L CB -0.761 41.270 42.059 -0.046 0.000 0.910 385 L HN 0.392 nan 8.230 nan 0.000 0.440 386 A N 0.208 123.023 122.820 -0.008 0.000 2.125 386 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 386 A C 2.259 179.849 177.584 0.011 0.000 1.156 386 A CA 1.498 53.537 52.037 0.003 0.000 0.671 386 A CB -0.798 18.204 19.000 0.003 0.000 0.794 386 A HN 0.459 nan 8.150 nan 0.000 0.459 387 G N -1.107 107.703 108.800 0.017 0.000 2.813 387 G HA2 0.270 4.230 3.960 -0.000 0.000 0.209 387 G HA3 0.270 4.230 3.960 -0.000 0.000 0.209 387 G C 0.522 175.449 174.900 0.045 0.000 1.150 387 G CA -0.307 44.812 45.100 0.032 0.000 0.785 387 G HN 0.408 nan 8.290 nan 0.000 0.535 388 L N 1.346 122.594 121.223 0.041 0.000 2.410 388 L HA 0.215 4.555 4.340 -0.000 0.000 0.273 388 L C 0.485 177.380 176.870 0.041 0.000 1.144 388 L CA 0.049 54.921 54.840 0.053 0.000 0.863 388 L CB 0.877 42.948 42.059 0.020 0.000 1.140 388 L HN 0.123 nan 8.230 nan 0.000 0.463 389 K N 0.000 120.431 120.400 0.052 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.311 56.287 0.040 0.000 0.838 389 K CB 0.000 32.522 32.500 0.037 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543