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 1ajd_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQGATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAE ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.016 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 2 P HA 0.223 nan 4.420 nan 0.000 0.257 2 P C -0.559 176.734 177.300 -0.012 0.000 1.269 2 P CA 0.043 63.137 63.100 -0.009 0.000 1.122 2 P CB 0.105 31.800 31.700 -0.008 0.000 1.285 3 E N 3.692 123.887 120.200 -0.008 0.000 2.217 3 E HA 0.160 4.509 4.350 -0.003 0.000 0.279 3 E C 0.152 176.763 176.600 0.018 0.000 1.068 3 E CA -0.429 55.964 56.400 -0.012 0.000 0.882 3 E CB 0.143 29.837 29.700 -0.011 0.000 1.039 3 E HN 0.326 nan 8.360 nan 0.000 0.418 4 M N 6.624 126.221 119.600 -0.004 0.000 2.179 4 M HA -0.157 4.321 4.480 -0.003 0.000 0.525 4 M C -1.901 174.534 176.300 0.225 0.000 1.330 4 M CA 0.205 55.533 55.300 0.046 0.000 0.654 4 M CB -0.383 32.129 32.600 -0.147 0.000 1.948 4 M HN 0.437 nan 8.290 nan 0.000 0.563 5 P HA 0.512 nan 4.420 nan 0.000 0.283 5 P C -1.098 176.307 177.300 0.175 0.000 1.271 5 P CA -0.624 62.567 63.100 0.151 0.000 0.841 5 P CB 1.324 33.068 31.700 0.074 0.000 1.122 6 V N 1.775 121.706 119.914 0.029 0.000 2.581 6 V HA 0.218 4.336 4.120 -0.003 0.000 0.303 6 V C 0.798 176.902 176.094 0.017 0.000 1.041 6 V CA -1.044 61.227 62.300 -0.049 0.000 0.907 6 V CB 1.502 33.191 31.823 -0.223 0.000 0.994 6 V HN 0.375 nan 8.190 nan 0.000 0.442 7 L N 4.112 125.370 121.223 0.059 0.000 2.737 7 L HA -0.028 4.310 4.340 -0.003 0.000 0.288 7 L C 1.604 178.518 176.870 0.074 0.000 1.185 7 L CA -0.195 54.691 54.840 0.076 0.000 1.127 7 L CB -0.552 41.587 42.059 0.134 0.000 1.432 7 L HN 0.842 nan 8.230 nan 0.000 0.449 8 E N 1.931 122.125 120.200 -0.009 0.000 2.108 8 E HA -0.267 4.082 4.350 -0.003 0.000 0.203 8 E C 0.546 177.023 176.600 -0.206 0.000 1.022 8 E CA 1.484 57.853 56.400 -0.052 0.000 0.823 8 E CB -0.208 29.456 29.700 -0.060 0.000 0.744 8 E HN 0.680 nan 8.360 nan 0.000 0.456 9 N N -1.017 117.446 118.700 -0.395 0.000 2.875 9 N HA 0.171 4.909 4.740 -0.003 0.000 0.253 9 N C -0.665 174.415 175.510 -0.717 0.000 1.296 9 N CA -0.312 52.290 53.050 -0.748 0.000 0.816 9 N CB 0.680 38.935 38.487 -0.387 0.000 1.504 9 N HN -0.137 nan 8.380 nan 0.000 0.582 10 R N 1.185 121.001 120.500 -1.140 0.000 2.334 10 R HA 0.342 4.681 4.340 -0.003 0.000 0.220 10 R C 0.312 176.482 176.300 -0.217 0.000 0.917 10 R CA 0.005 55.872 56.100 -0.389 0.000 1.073 10 R CB -0.177 30.144 30.300 0.035 0.000 1.056 10 R HN 0.558 nan 8.270 nan 0.000 0.506 11 A N 1.109 123.732 122.820 -0.328 0.000 2.448 11 A HA 0.457 4.776 4.320 -0.003 0.000 0.239 11 A C 0.254 177.792 177.584 -0.078 0.000 1.080 11 A CA 0.023 52.005 52.037 -0.091 0.000 0.779 11 A CB 0.199 19.153 19.000 -0.075 0.000 1.026 11 A HN 0.327 nan 8.150 nan 0.000 0.499 12 A N 0.487 123.285 122.820 -0.037 0.000 2.540 12 A HA 0.262 4.580 4.320 -0.003 0.000 0.239 12 A C 1.013 178.570 177.584 -0.044 0.000 1.061 12 A CA 0.303 52.319 52.037 -0.034 0.000 0.758 12 A CB -0.012 18.975 19.000 -0.023 0.000 0.991 12 A HN 0.909 nan 8.150 nan 0.000 0.502 13 Q N 1.596 121.371 119.800 -0.042 0.000 2.016 13 Q HA 0.112 4.450 4.340 -0.003 0.000 0.200 13 Q C 1.404 177.383 176.000 -0.035 0.000 0.978 13 Q CA 2.478 58.255 55.803 -0.043 0.000 0.833 13 Q CB -0.172 28.543 28.738 -0.039 0.000 0.895 13 Q HN 0.971 nan 8.270 nan 0.000 0.427 14 G N -1.396 107.387 108.800 -0.028 0.000 3.324 14 G HA2 0.134 4.093 3.960 -0.003 0.000 0.188 14 G HA3 0.134 4.093 3.960 -0.003 0.000 0.188 14 G C -1.275 173.612 174.900 -0.021 0.000 1.384 14 G CA -0.090 44.996 45.100 -0.024 0.000 0.841 14 G HN 0.165 nan 8.290 nan 0.000 0.758 15 D N 1.148 121.537 120.400 -0.019 0.000 2.380 15 D HA 0.243 4.881 4.640 -0.003 0.000 0.230 15 D C 2.056 178.347 176.300 -0.016 0.000 1.154 15 D CA -0.505 53.485 54.000 -0.017 0.000 0.859 15 D CB 0.298 41.089 40.800 -0.015 0.000 1.045 15 D HN 0.380 nan 8.370 nan 0.000 0.495 16 I N 1.369 121.929 120.570 -0.016 0.000 2.300 16 I HA -0.263 3.905 4.170 -0.003 0.000 0.252 16 I C 1.832 177.942 176.117 -0.012 0.000 1.119 16 I CA 1.611 62.902 61.300 -0.014 0.000 1.384 16 I CB -1.111 36.880 38.000 -0.015 0.000 1.062 16 I HN 0.412 nan 8.210 nan 0.000 0.426 17 T N -0.655 113.892 114.554 -0.012 0.000 3.023 17 T HA 0.322 4.670 4.350 -0.003 0.000 0.266 17 T C 0.966 175.660 174.700 -0.010 0.000 1.093 17 T CA 0.310 62.404 62.100 -0.011 0.000 1.129 17 T CB -0.346 68.515 68.868 -0.011 0.000 0.899 17 T HN 0.472 nan 8.240 nan 0.000 0.491 18 A N 2.307 125.121 122.820 -0.011 0.000 2.302 18 A HA 0.646 4.964 4.320 -0.003 0.000 0.285 18 A C -2.557 175.021 177.584 -0.010 0.000 1.105 18 A CA -1.965 50.066 52.037 -0.010 0.000 0.816 18 A CB 0.098 19.091 19.000 -0.011 0.000 1.067 18 A HN 0.244 nan 8.150 nan 0.000 0.489 19 P HA 0.240 nan 4.420 nan 0.000 0.263 19 P C 0.990 178.285 177.300 -0.010 0.000 1.195 19 P CA 1.972 65.067 63.100 -0.008 0.000 0.762 19 P CB 0.607 32.303 31.700 -0.008 0.000 0.799 20 G N 3.122 111.916 108.800 -0.010 0.000 2.189 20 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.267 20 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.267 20 G C 1.269 176.160 174.900 -0.014 0.000 0.975 20 G CA 0.435 45.528 45.100 -0.011 0.000 0.644 20 G HN 0.703 nan 8.290 nan 0.000 0.537 21 G N 0.303 109.095 108.800 -0.014 0.000 2.403 21 G HA2 0.269 4.227 3.960 -0.003 0.000 0.216 21 G HA3 0.269 4.227 3.960 -0.003 0.000 0.216 21 G C 1.765 176.655 174.900 -0.017 0.000 1.154 21 G CA 1.908 46.998 45.100 -0.016 0.000 0.784 21 G HN 1.546 nan 8.290 nan 0.000 0.538 22 A N 0.086 122.897 122.820 -0.014 0.000 2.238 22 A HA 0.330 4.648 4.320 -0.003 0.000 0.208 22 A C 1.403 178.979 177.584 -0.014 0.000 1.177 22 A CA -0.296 51.733 52.037 -0.013 0.000 0.804 22 A CB -0.114 18.881 19.000 -0.009 0.000 0.823 22 A HN 0.340 nan 8.150 nan 0.000 0.482 23 R N -0.366 120.125 120.500 -0.016 0.000 2.697 23 R HA 0.139 4.478 4.340 -0.003 0.000 0.265 23 R C 0.820 177.105 176.300 -0.025 0.000 1.009 23 R CA 0.305 56.395 56.100 -0.017 0.000 1.099 23 R CB 0.322 30.611 30.300 -0.019 0.000 0.965 23 R HN 0.377 nan 8.270 nan 0.000 0.428 24 R N 1.274 121.761 120.500 -0.023 0.000 2.250 24 R HA 0.216 4.554 4.340 -0.003 0.000 0.194 24 R C 0.242 176.512 176.300 -0.050 0.000 0.927 24 R CA 0.158 56.236 56.100 -0.037 0.000 1.052 24 R CB 0.368 30.659 30.300 -0.014 0.000 1.055 24 R HN 0.388 nan 8.270 nan 0.000 0.537 25 L N 0.609 121.812 121.223 -0.033 0.000 2.399 25 L HA 0.255 4.593 4.340 -0.003 0.000 0.265 25 L C 1.331 178.180 176.870 -0.034 0.000 1.089 25 L CA -0.102 54.718 54.840 -0.033 0.000 0.802 25 L CB 1.629 43.678 42.059 -0.017 0.000 1.180 25 L HN 0.135 nan 8.230 nan 0.000 0.454 26 T N -3.185 111.348 114.554 -0.035 0.000 2.959 26 T HA 0.382 4.730 4.350 -0.003 0.000 0.254 26 T C 0.495 175.182 174.700 -0.023 0.000 1.003 26 T CA 0.263 62.344 62.100 -0.031 0.000 0.950 26 T CB 0.798 69.643 68.868 -0.039 0.000 1.090 26 T HN 0.755 nan 8.240 nan 0.000 0.503 27 G N 0.717 109.506 108.800 -0.019 0.000 2.772 27 G HA2 0.481 4.439 3.960 -0.003 0.000 0.284 27 G HA3 0.481 4.439 3.960 -0.003 0.000 0.284 27 G C -2.041 172.853 174.900 -0.009 0.000 1.217 27 G CA -0.480 44.612 45.100 -0.013 0.000 0.831 27 G HN 0.292 nan 8.290 nan 0.000 0.523 28 D N -0.856 119.540 120.400 -0.006 0.000 2.232 28 D HA 0.457 5.095 4.640 -0.003 0.000 0.242 28 D C 0.950 177.249 176.300 -0.001 0.000 1.093 28 D CA -0.362 53.636 54.000 -0.003 0.000 0.845 28 D CB 1.989 42.788 40.800 -0.002 0.000 1.124 28 D HN 0.199 nan 8.370 nan 0.000 0.467 29 Q N 1.825 121.626 119.800 0.002 0.000 2.311 29 Q HA -0.036 4.302 4.340 -0.003 0.000 0.203 29 Q C 1.542 177.546 176.000 0.006 0.000 0.954 29 Q CA 1.045 56.851 55.803 0.005 0.000 0.885 29 Q CB -0.084 28.660 28.738 0.010 0.000 0.963 29 Q HN 0.720 nan 8.270 nan 0.000 0.471 30 T N 0.157 114.714 114.554 0.005 0.000 2.602 30 T HA -0.368 3.980 4.350 -0.003 0.000 0.264 30 T C 1.630 176.332 174.700 0.003 0.000 1.085 30 T CA 2.131 64.233 62.100 0.004 0.000 1.164 30 T CB -0.723 68.146 68.868 0.003 0.000 0.860 30 T HN 0.515 nan 8.240 nan 0.000 0.442 31 A N 1.078 123.899 122.820 0.002 0.000 1.930 31 A HA 0.255 4.573 4.320 -0.003 0.000 0.217 31 A C 2.647 180.233 177.584 0.004 0.000 1.175 31 A CA 1.861 53.898 52.037 0.001 0.000 0.627 31 A CB -1.041 17.958 19.000 -0.001 0.000 0.815 31 A HN 0.578 nan 8.150 nan 0.000 0.443 32 A N -0.897 121.927 122.820 0.007 0.000 1.972 32 A HA 0.024 4.342 4.320 -0.003 0.000 0.219 32 A C 2.039 179.634 177.584 0.018 0.000 1.169 32 A CA 1.578 53.623 52.037 0.013 0.000 0.635 32 A CB -0.437 18.572 19.000 0.015 0.000 0.810 32 A HN 0.417 nan 8.150 nan 0.000 0.446 33 L N -0.559 120.673 121.223 0.014 0.000 2.109 33 L HA -0.018 4.320 4.340 -0.003 0.000 0.207 33 L C 2.537 179.409 176.870 0.004 0.000 1.086 33 L CA 1.495 56.343 54.840 0.013 0.000 0.760 33 L CB -0.449 41.617 42.059 0.013 0.000 0.910 33 L HN 0.306 nan 8.230 nan 0.000 0.437 34 R N -0.437 120.063 120.500 0.000 0.000 2.120 34 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 34 R C 0.911 177.203 176.300 -0.013 0.000 1.123 34 R CA 1.367 57.463 56.100 -0.007 0.000 0.975 34 R CB -0.262 30.035 30.300 -0.006 0.000 0.866 34 R HN 0.385 nan 8.270 nan 0.000 0.446 35 D N -0.814 119.581 120.400 -0.008 0.000 2.340 35 D HA 0.033 4.671 4.640 -0.003 0.000 0.220 35 D C 0.869 177.158 176.300 -0.020 0.000 1.039 35 D CA 0.484 54.476 54.000 -0.013 0.000 0.866 35 D CB 0.550 41.348 40.800 -0.003 0.000 0.913 35 D HN 0.031 nan 8.370 nan 0.000 0.523 36 S N -0.049 115.641 115.700 -0.017 0.000 2.492 36 S HA 0.077 4.545 4.470 -0.003 0.000 0.218 36 S C 0.627 175.187 174.600 -0.066 0.000 1.016 36 S CA -0.267 57.916 58.200 -0.028 0.000 0.916 36 S CB 0.671 63.876 63.200 0.010 0.000 0.791 36 S HN 0.072 nan 8.310 nan 0.000 0.513 37 L N 2.454 123.644 121.223 -0.054 0.000 2.315 37 L HA 0.491 4.829 4.340 -0.003 0.000 0.283 37 L C 0.183 176.996 176.870 -0.095 0.000 1.089 37 L CA 0.067 54.867 54.840 -0.066 0.000 0.833 37 L CB 0.550 42.584 42.059 -0.041 0.000 1.170 37 L HN -0.032 nan 8.230 nan 0.000 0.442 38 S N 1.325 116.942 115.700 -0.138 0.000 2.736 38 S HA 0.375 4.843 4.470 -0.003 0.000 0.285 38 S C -0.302 174.117 174.600 -0.301 0.000 1.163 38 S CA -0.788 57.303 58.200 -0.183 0.000 1.025 38 S CB 0.655 63.742 63.200 -0.189 0.000 1.030 38 S HN 0.678 nan 8.310 nan 0.000 0.486 39 D N 2.934 123.167 120.400 -0.279 0.000 2.434 39 D HA 0.221 4.859 4.640 -0.003 0.000 0.232 39 D C 0.369 176.412 176.300 -0.429 0.000 1.166 39 D CA -0.316 53.438 54.000 -0.410 0.000 0.830 39 D CB 0.204 40.920 40.800 -0.141 0.000 0.960 39 D HN 0.085 nan 8.370 nan 0.000 0.497 40 K N 0.831 120.998 120.400 -0.388 0.000 2.098 40 K HA 0.380 4.698 4.320 -0.003 0.000 0.244 40 K C -2.488 174.028 176.600 -0.141 0.000 1.014 40 K CA -2.522 53.645 56.287 -0.200 0.000 0.917 40 K CB -0.162 32.258 32.500 -0.134 0.000 1.072 40 K HN -0.023 nan 8.250 nan 0.000 0.477 41 P HA 0.072 nan 4.420 nan 0.000 0.271 41 P C -1.027 176.312 177.300 0.064 0.000 1.233 41 P CA -0.001 63.160 63.100 0.100 0.000 0.764 41 P CB 0.465 32.195 31.700 0.050 0.000 0.825 42 A N 4.095 126.992 122.820 0.128 0.000 2.409 42 A HA 0.118 4.436 4.320 -0.003 0.000 0.262 42 A C 1.414 179.000 177.584 0.002 0.000 1.113 42 A CA -0.144 51.923 52.037 0.050 0.000 0.790 42 A CB 0.059 19.104 19.000 0.074 0.000 1.046 42 A HN 0.579 nan 8.150 nan 0.000 0.496 43 K N 1.857 122.238 120.400 -0.032 0.000 2.211 43 K HA 0.016 4.334 4.320 -0.003 0.000 0.201 43 K C -0.082 176.451 176.600 -0.112 0.000 1.052 43 K CA 0.838 57.099 56.287 -0.043 0.000 0.973 43 K CB 0.012 32.496 32.500 -0.027 0.000 0.766 43 K HN 0.849 nan 8.250 nan 0.000 0.466 44 N N 0.203 118.782 118.700 -0.203 0.000 2.329 44 N HA 0.305 5.043 4.740 -0.003 0.000 0.282 44 N C -1.314 174.015 175.510 -0.302 0.000 1.198 44 N CA -0.583 52.182 53.050 -0.475 0.000 0.790 44 N CB 2.085 39.898 38.487 -1.123 0.000 1.579 44 N HN -0.060 nan 8.380 nan 0.000 0.475 45 I N 1.773 122.189 120.570 -0.257 0.000 2.466 45 I HA 0.443 4.611 4.170 -0.003 0.000 0.289 45 I C -0.634 175.345 176.117 -0.231 0.000 1.026 45 I CA -0.607 60.630 61.300 -0.106 0.000 1.078 45 I CB 1.833 39.931 38.000 0.163 0.000 1.249 45 I HN 0.312 nan 8.210 nan 0.000 0.429 46 I N 7.064 127.548 120.570 -0.143 0.000 2.389 46 I HA 0.389 4.557 4.170 -0.003 0.000 0.288 46 I C -0.719 175.306 176.117 -0.154 0.000 0.999 46 I CA -0.475 60.752 61.300 -0.121 0.000 1.129 46 I CB 1.900 39.911 38.000 0.019 0.000 1.288 46 I HN 0.347 nan 8.210 nan 0.000 0.444 47 L N 7.356 128.434 121.223 -0.242 0.000 2.343 47 L HA 0.509 4.848 4.340 -0.003 0.000 0.278 47 L C -1.283 175.470 176.870 -0.194 0.000 0.996 47 L CA -0.738 53.977 54.840 -0.208 0.000 0.831 47 L CB 1.280 43.209 42.059 -0.217 0.000 1.232 47 L HN 0.447 nan 8.230 nan 0.000 0.413 48 L N 6.175 127.290 121.223 -0.179 0.000 2.272 48 L HA 0.493 4.831 4.340 -0.003 0.000 0.289 48 L C -0.139 176.605 176.870 -0.210 0.000 1.032 48 L CA -0.462 54.277 54.840 -0.169 0.000 0.810 48 L CB 1.613 43.583 42.059 -0.149 0.000 1.205 48 L HN 0.460 nan 8.230 nan 0.000 0.422 49 I N 2.460 122.912 120.570 -0.196 0.000 2.433 49 I HA 0.431 4.599 4.170 -0.003 0.000 0.292 49 I C 0.644 176.668 176.117 -0.155 0.000 1.001 49 I CA -0.351 60.816 61.300 -0.222 0.000 1.119 49 I CB 1.974 39.829 38.000 -0.243 0.000 1.289 49 I HN 0.577 nan 8.210 nan 0.000 0.438 50 G N 4.720 113.419 108.800 -0.168 0.000 2.468 50 G HA2 0.160 4.118 3.960 -0.003 0.000 0.320 50 G HA3 0.160 4.118 3.960 -0.003 0.000 0.320 50 G C -0.297 174.515 174.900 -0.147 0.000 1.137 50 G CA -0.358 44.654 45.100 -0.147 0.000 0.984 50 G HN 0.597 nan 8.290 nan 0.000 0.462 51 D N 2.222 122.560 120.400 -0.103 0.000 2.389 51 D HA 0.277 4.915 4.640 -0.003 0.000 0.263 51 D C 1.438 177.627 176.300 -0.186 0.000 1.255 51 D CA 1.529 55.458 54.000 -0.118 0.000 0.914 51 D CB 0.616 41.418 40.800 0.003 0.000 1.116 51 D HN 0.812 nan 8.370 nan 0.000 0.502 52 G N 4.319 112.854 108.800 -0.441 0.000 2.143 52 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.248 52 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.248 52 G C 0.652 175.465 174.900 -0.144 0.000 0.991 52 G CA 0.310 45.186 45.100 -0.373 0.000 0.689 52 G HN 0.581 nan 8.290 nan 0.000 0.522 53 M N 2.070 121.570 119.600 -0.166 0.000 3.422 53 M HA 0.442 4.921 4.480 -0.003 0.000 0.248 53 M C 1.102 177.357 176.300 -0.075 0.000 1.433 53 M CA 0.462 55.700 55.300 -0.104 0.000 1.592 53 M CB -0.759 31.766 32.600 -0.125 0.000 1.078 53 M HN 0.283 nan 8.290 nan 0.000 0.578 54 G N 1.122 109.904 108.800 -0.029 0.000 2.588 54 G HA2 0.069 4.027 3.960 -0.003 0.000 0.278 54 G HA3 0.069 4.027 3.960 -0.003 0.000 0.278 54 G C 0.302 175.217 174.900 0.025 0.000 1.307 54 G CA -0.454 44.655 45.100 0.014 0.000 1.016 54 G HN 0.662 nan 8.290 nan 0.000 0.503 55 D N -0.706 119.720 120.400 0.043 0.000 2.263 55 D HA -0.131 4.507 4.640 -0.003 0.000 0.208 55 D C 2.300 178.629 176.300 0.048 0.000 0.971 55 D CA 1.389 55.416 54.000 0.044 0.000 0.867 55 D CB 0.202 41.032 40.800 0.050 0.000 0.929 55 D HN 0.284 nan 8.370 nan 0.000 0.492 56 S N 0.586 116.316 115.700 0.050 0.000 2.377 56 S HA -0.128 4.340 4.470 -0.003 0.000 0.223 56 S C 1.755 176.379 174.600 0.039 0.000 1.030 56 S CA 0.775 59.000 58.200 0.042 0.000 0.970 56 S CB 0.149 63.374 63.200 0.042 0.000 0.830 56 S HN -0.050 nan 8.310 nan 0.000 0.473 57 E N 1.306 121.529 120.200 0.038 0.000 2.153 57 E HA -0.014 4.334 4.350 -0.003 0.000 0.194 57 E C 1.796 178.425 176.600 0.048 0.000 0.988 57 E CA 1.083 57.500 56.400 0.029 0.000 0.811 57 E CB -0.246 29.459 29.700 0.008 0.000 0.746 57 E HN 0.595 nan 8.360 nan 0.000 0.466 58 I N -0.064 120.541 120.570 0.058 0.000 2.277 58 I HA -0.202 3.966 4.170 -0.003 0.000 0.243 58 I C 1.964 178.171 176.117 0.150 0.000 1.094 58 I CA 1.158 62.526 61.300 0.112 0.000 1.393 58 I CB -0.416 37.632 38.000 0.080 0.000 1.078 58 I HN 0.087 nan 8.210 nan 0.000 0.417 59 T N 1.156 115.763 114.554 0.089 0.000 2.684 59 T HA -0.192 4.156 4.350 -0.003 0.000 0.267 59 T C 2.056 176.794 174.700 0.063 0.000 1.036 59 T CA 1.599 63.737 62.100 0.063 0.000 1.148 59 T CB -0.346 68.549 68.868 0.044 0.000 0.863 59 T HN 0.462 nan 8.240 nan 0.000 0.436 60 A N 1.561 124.425 122.820 0.072 0.000 1.877 60 A HA 0.128 4.446 4.320 -0.003 0.000 0.216 60 A C 2.695 180.365 177.584 0.143 0.000 1.186 60 A CA 1.950 54.039 52.037 0.086 0.000 0.620 60 A CB -1.262 17.773 19.000 0.060 0.000 0.822 60 A HN 0.512 nan 8.150 nan 0.000 0.443 61 A N -0.326 122.595 122.820 0.169 0.000 1.908 61 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 61 A C 2.281 179.979 177.584 0.190 0.000 1.181 61 A CA 1.960 54.156 52.037 0.266 0.000 0.627 61 A CB -0.548 18.656 19.000 0.340 0.000 0.818 61 A HN 0.591 nan 8.150 nan 0.000 0.445 62 R N -0.318 120.171 120.500 -0.019 0.000 2.070 62 R HA -0.168 4.170 4.340 -0.003 0.000 0.233 62 R C 1.814 178.006 176.300 -0.180 0.000 1.137 62 R CA 1.777 57.626 56.100 -0.420 0.000 0.945 62 R CB -0.429 29.671 30.300 -0.333 0.000 0.845 62 R HN 0.524 nan 8.270 nan 0.000 0.430 63 N N 0.028 118.704 118.700 -0.040 0.000 2.094 63 N HA -0.232 4.506 4.740 -0.003 0.000 0.191 63 N C 1.482 177.001 175.510 0.015 0.000 1.023 63 N CA 1.466 54.513 53.050 -0.005 0.000 0.857 63 N CB -0.636 37.875 38.487 0.040 0.000 1.013 63 N HN 0.333 nan 8.380 nan 0.000 0.426 64 Y N 1.027 121.331 120.300 0.008 0.000 2.109 64 Y HA 0.015 4.563 4.550 -0.003 0.000 0.281 64 Y C 2.340 178.277 175.900 0.062 0.000 1.113 64 Y CA 1.909 60.044 58.100 0.059 0.000 1.098 64 Y CB -0.607 37.940 38.460 0.144 0.000 0.996 64 Y HN 0.059 nan 8.280 nan 0.000 0.485 65 A N -0.468 122.466 122.820 0.190 0.000 2.014 65 A HA -0.057 4.261 4.320 -0.003 0.000 0.218 65 A C 1.732 179.293 177.584 -0.039 0.000 1.163 65 A CA 1.783 53.905 52.037 0.142 0.000 0.652 65 A CB -0.259 18.957 19.000 0.360 0.000 0.808 65 A HN 0.593 nan 8.150 nan 0.000 0.449 66 E N -1.613 118.505 120.200 -0.138 0.000 2.541 66 E HA 0.320 4.668 4.350 -0.003 0.000 0.219 66 E C 0.769 177.298 176.600 -0.119 0.000 0.922 66 E CA 0.574 56.884 56.400 -0.150 0.000 1.095 66 E CB 0.428 29.968 29.700 -0.266 0.000 1.112 66 E HN 0.712 nan 8.360 nan 0.000 0.516 67 G N 1.439 110.167 108.800 -0.120 0.000 2.716 67 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.686 67 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.686 67 G C 0.853 175.709 174.900 -0.073 0.000 1.337 67 G CA -0.046 45.000 45.100 -0.089 0.000 0.829 67 G HN 0.227 nan 8.290 nan 0.000 0.599 68 A N 0.621 123.412 122.820 -0.048 0.000 1.927 68 A HA 0.096 4.414 4.320 -0.003 0.000 0.220 68 A C 2.855 180.423 177.584 -0.026 0.000 1.185 68 A CA 2.938 54.955 52.037 -0.033 0.000 0.639 68 A CB -0.853 18.136 19.000 -0.019 0.000 0.820 68 A HN 2.487 nan 8.150 nan 0.000 0.451 69 G N -0.821 107.964 108.800 -0.025 0.000 2.679 69 G HA2 0.337 4.295 3.960 -0.003 0.000 0.212 69 G HA3 0.337 4.295 3.960 -0.003 0.000 0.212 69 G C 0.860 175.758 174.900 -0.003 0.000 1.137 69 G CA 0.701 45.793 45.100 -0.013 0.000 0.787 69 G HN 0.817 nan 8.290 nan 0.000 0.534 70 G N -0.538 108.249 108.800 -0.022 0.000 2.661 70 G HA2 0.370 4.328 3.960 -0.003 0.000 0.272 70 G HA3 0.370 4.328 3.960 -0.003 0.000 0.272 70 G C -0.882 174.063 174.900 0.075 0.000 1.296 70 G CA -0.292 44.799 45.100 -0.015 0.000 0.998 70 G HN 0.459 nan 8.290 nan 0.000 0.553 71 F N -1.353 118.509 119.950 -0.146 0.000 2.639 71 F HA 0.512 5.037 4.527 -0.003 0.000 0.320 71 F C -1.762 174.008 175.800 -0.050 0.000 1.128 71 F CA -1.456 56.490 58.000 -0.089 0.000 1.037 71 F CB 1.162 40.145 39.000 -0.029 0.000 1.288 71 F HN 0.304 nan 8.300 nan 0.000 0.463 72 F N 6.141 125.694 119.950 -0.662 0.000 2.438 72 F HA 0.350 4.875 4.527 -0.003 0.000 0.360 72 F C 1.324 176.553 175.800 -0.953 0.000 1.118 72 F CA -0.451 57.208 58.000 -0.568 0.000 1.164 72 F CB 1.298 40.075 39.000 -0.372 0.000 1.131 72 F HN 0.540 nan 8.300 nan 0.000 0.527 73 K N 2.109 122.350 120.400 -0.265 0.000 2.173 73 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 73 K C 2.001 178.511 176.600 -0.151 0.000 1.046 73 K CA 1.629 57.848 56.287 -0.114 0.000 0.929 73 K CB -0.394 32.139 32.500 0.057 0.000 0.720 73 K HN 0.813 nan 8.250 nan 0.000 0.453 74 G N -0.703 107.990 108.800 -0.180 0.000 2.808 74 G HA2 0.013 3.971 3.960 -0.003 0.000 0.210 74 G HA3 0.013 3.971 3.960 -0.003 0.000 0.210 74 G C 1.488 176.269 174.900 -0.198 0.000 1.177 74 G CA -0.020 44.981 45.100 -0.165 0.000 0.853 74 G HN 0.112 nan 8.290 nan 0.000 0.625 75 I N 1.592 122.008 120.570 -0.256 0.000 2.145 75 I HA -0.205 3.963 4.170 -0.003 0.000 0.244 75 I C 1.728 177.758 176.117 -0.144 0.000 1.075 75 I CA 1.564 62.720 61.300 -0.240 0.000 1.332 75 I CB 0.032 37.785 38.000 -0.412 0.000 1.033 75 I HN 0.112 nan 8.210 nan 0.000 0.410 76 D N 0.239 120.521 120.400 -0.196 0.000 2.354 76 D HA 0.083 4.721 4.640 -0.003 0.000 0.209 76 D C 1.982 178.276 176.300 -0.009 0.000 1.015 76 D CA 0.722 54.640 54.000 -0.137 0.000 0.867 76 D CB 0.187 40.846 40.800 -0.233 0.000 0.933 76 D HN 0.287 nan 8.370 nan 0.000 0.520 77 A N 0.411 123.185 122.820 -0.077 0.000 2.168 77 A HA -0.002 4.316 4.320 -0.003 0.000 0.215 77 A C 1.128 178.748 177.584 0.061 0.000 1.152 77 A CA 0.093 52.205 52.037 0.125 0.000 0.716 77 A CB -0.478 18.570 19.000 0.080 0.000 0.794 77 A HN 0.157 nan 8.150 nan 0.000 0.465 78 L N 1.664 122.898 121.223 0.019 0.000 2.600 78 L HA 0.085 4.423 4.340 -0.003 0.000 0.278 78 L C -0.892 176.023 176.870 0.076 0.000 1.139 78 L CA -1.093 53.770 54.840 0.038 0.000 0.933 78 L CB 0.431 42.497 42.059 0.011 0.000 1.266 78 L HN 0.203 nan 8.230 nan 0.000 0.471 79 P HA -0.199 nan 4.420 nan 0.000 0.216 79 P C 0.342 177.688 177.300 0.077 0.000 1.154 79 P CA 1.322 64.486 63.100 0.106 0.000 0.865 79 P CB 0.334 32.125 31.700 0.151 0.000 0.789 80 L N 0.072 121.338 121.223 0.072 0.000 2.295 80 L HA 0.381 4.719 4.340 -0.003 0.000 0.285 80 L C 0.551 177.435 176.870 0.023 0.000 1.035 80 L CA -0.416 54.448 54.840 0.041 0.000 0.806 80 L CB 1.669 43.746 42.059 0.030 0.000 1.214 80 L HN 0.014 nan 8.230 nan 0.000 0.426 81 T N -0.442 114.121 114.554 0.015 0.000 2.896 81 T HA 0.902 5.250 4.350 -0.003 0.000 0.297 81 T C -0.283 174.417 174.700 0.000 0.000 1.108 81 T CA -0.578 61.522 62.100 -0.001 0.000 1.004 81 T CB 2.424 71.298 68.868 0.009 0.000 1.159 81 T HN 0.766 nan 8.240 nan 0.000 0.499 82 G N 0.054 108.844 108.800 -0.016 0.000 2.650 82 G HA2 0.610 4.568 3.960 -0.003 0.000 0.310 82 G HA3 0.610 4.568 3.960 -0.003 0.000 0.310 82 G C -2.211 172.695 174.900 0.009 0.000 1.270 82 G CA -0.883 44.221 45.100 0.007 0.000 0.810 82 G HN 0.768 nan 8.290 nan 0.000 0.493 83 Q N -0.860 118.976 119.800 0.060 0.000 2.397 83 Q HA 0.671 5.009 4.340 -0.003 0.000 0.275 83 Q C -1.581 174.568 176.000 0.247 0.000 1.090 83 Q CA -0.771 55.105 55.803 0.121 0.000 0.809 83 Q CB 2.739 31.548 28.738 0.118 0.000 1.362 83 Q HN 0.786 nan 8.270 nan 0.000 0.431 84 Y N -1.937 118.428 120.300 0.107 0.000 2.479 84 Y HA 0.699 5.247 4.550 -0.003 0.000 0.338 84 Y C -0.889 175.112 175.900 0.169 0.000 1.055 84 Y CA -1.911 56.265 58.100 0.127 0.000 1.023 84 Y CB 0.361 38.891 38.460 0.117 0.000 1.287 84 Y HN 0.567 nan 8.280 nan 0.000 0.447 85 T N 0.799 115.418 114.554 0.107 0.000 2.869 85 T HA 0.447 4.795 4.350 -0.003 0.000 0.295 85 T C -0.454 174.151 174.700 -0.158 0.000 0.987 85 T CA -0.002 62.099 62.100 0.001 0.000 1.109 85 T CB 0.077 69.041 68.868 0.160 0.000 0.932 85 T HN 1.003 nan 8.240 nan 0.000 0.518 86 H N 0.362 119.401 119.070 -0.053 0.000 2.790 86 H HA 0.368 4.922 4.556 -0.003 0.000 0.232 86 H C -0.487 174.814 175.328 -0.046 0.000 1.313 86 H CA -1.274 54.677 56.048 -0.161 0.000 1.011 86 H CB -1.223 28.459 29.762 -0.133 0.000 2.105 86 H HN 0.714 nan 8.280 nan 0.000 0.580 87 Y N 0.048 120.305 120.300 -0.071 0.000 2.330 87 Y HA 0.670 5.218 4.550 -0.003 0.000 0.341 87 Y C 0.371 176.265 175.900 -0.011 0.000 1.278 87 Y CA -0.887 57.200 58.100 -0.021 0.000 1.453 87 Y CB 0.393 38.836 38.460 -0.028 0.000 1.342 87 Y HN 0.371 nan 8.280 nan 0.000 0.590 88 A N 1.943 124.829 122.820 0.111 0.000 2.468 88 A HA 0.825 5.143 4.320 -0.003 0.000 0.277 88 A C -1.130 176.491 177.584 0.062 0.000 1.203 88 A CA -1.162 50.882 52.037 0.011 0.000 0.932 88 A CB 0.812 19.820 19.000 0.013 0.000 1.438 88 A HN 0.784 nan 8.150 nan 0.000 0.468 89 L N 0.892 122.132 121.223 0.027 0.000 2.362 89 L HA 0.366 4.704 4.340 -0.003 0.000 0.271 89 L C -0.301 176.592 176.870 0.039 0.000 1.002 89 L CA -0.897 53.963 54.840 0.034 0.000 0.818 89 L CB 1.753 43.829 42.059 0.028 0.000 1.298 89 L HN 0.804 nan 8.230 nan 0.000 0.420 90 N N 2.896 121.594 118.700 -0.004 0.000 2.401 90 N HA 0.011 4.750 4.740 -0.003 0.000 0.255 90 N C 0.660 176.162 175.510 -0.013 0.000 1.110 90 N CA 0.143 53.187 53.050 -0.009 0.000 0.949 90 N CB 1.359 39.822 38.487 -0.040 0.000 1.110 90 N HN 0.661 nan 8.380 nan 0.000 0.490 91 K N 3.689 124.070 120.400 -0.031 0.000 2.032 91 K HA -0.268 4.050 4.320 -0.003 0.000 0.218 91 K C 1.357 177.889 176.600 -0.112 0.000 1.054 91 K CA 1.818 58.021 56.287 -0.141 0.000 0.941 91 K CB 0.065 32.263 32.500 -0.503 0.000 0.720 91 K HN 0.341 nan 8.250 nan 0.000 0.449 92 K N -0.064 120.275 120.400 -0.102 0.000 2.097 92 K HA -0.083 4.236 4.320 -0.003 0.000 0.205 92 K C 1.955 178.538 176.600 -0.028 0.000 1.050 92 K CA 2.145 58.394 56.287 -0.063 0.000 0.938 92 K CB -0.303 32.161 32.500 -0.060 0.000 0.718 92 K HN 0.509 nan 8.250 nan 0.000 0.442 93 T N -4.699 109.839 114.554 -0.027 0.000 3.044 93 T HA 0.234 4.582 4.350 -0.003 0.000 0.255 93 T C 1.594 176.291 174.700 -0.005 0.000 1.073 93 T CA 0.728 62.820 62.100 -0.014 0.000 1.125 93 T CB 0.165 69.022 68.868 -0.018 0.000 0.908 93 T HN 0.304 nan 8.240 nan 0.000 0.480 94 G N 1.843 110.638 108.800 -0.009 0.000 2.284 94 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.247 94 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.247 94 G C 0.170 175.066 174.900 -0.007 0.000 1.012 94 G CA 0.166 45.266 45.100 -0.001 0.000 0.618 94 G HN 0.703 nan 8.290 nan 0.000 0.521 95 K N 1.618 122.004 120.400 -0.023 0.000 2.440 95 K HA 0.343 4.661 4.320 -0.003 0.000 0.270 95 K C -2.256 174.289 176.600 -0.092 0.000 0.980 95 K CA -1.099 55.157 56.287 -0.051 0.000 0.953 95 K CB 0.196 32.662 32.500 -0.057 0.000 0.925 95 K HN 0.129 nan 8.250 nan 0.000 0.497 96 P HA -0.081 nan 4.420 nan 0.000 0.267 96 P C -0.868 176.158 177.300 -0.457 0.000 1.200 96 P CA 0.360 63.312 63.100 -0.248 0.000 0.772 96 P CB 0.416 31.833 31.700 -0.471 0.000 0.855 97 D N 1.656 121.893 120.400 -0.271 0.000 2.404 97 D HA 0.121 4.759 4.640 -0.003 0.000 0.267 97 D C 0.588 176.812 176.300 -0.127 0.000 1.194 97 D CA -0.466 53.382 54.000 -0.254 0.000 0.910 97 D CB 0.072 40.834 40.800 -0.063 0.000 1.090 97 D HN 0.194 nan 8.370 nan 0.000 0.511 98 Y N 1.066 121.412 120.300 0.077 0.000 2.038 98 Y HA -0.266 4.282 4.550 -0.003 0.000 0.266 98 Y C 1.396 177.356 175.900 0.100 0.000 1.220 98 Y CA 0.939 59.080 58.100 0.068 0.000 1.107 98 Y CB -0.852 37.620 38.460 0.021 0.000 0.932 98 Y HN 0.148 nan 8.280 nan 0.000 0.500 99 V N 1.080 121.130 119.914 0.227 0.000 2.348 99 V HA 0.254 4.372 4.120 -0.003 0.000 0.270 99 V C 0.369 176.543 176.094 0.133 0.000 1.037 99 V CA -0.741 61.672 62.300 0.189 0.000 0.872 99 V CB 0.985 32.904 31.823 0.161 0.000 1.002 99 V HN 0.268 nan 8.190 nan 0.000 0.464 100 T N 3.409 118.059 114.554 0.161 0.000 2.881 100 T HA 0.337 4.685 4.350 -0.003 0.000 0.278 100 T C -0.433 174.301 174.700 0.057 0.000 0.982 100 T CA -0.623 61.540 62.100 0.104 0.000 0.989 100 T CB 1.130 70.086 68.868 0.146 0.000 1.058 100 T HN 0.934 nan 8.240 nan 0.000 0.529 101 D N 0.773 121.189 120.400 0.026 0.000 2.326 101 D HA 0.311 4.949 4.640 -0.003 0.000 0.248 101 D C 0.901 177.240 176.300 0.064 0.000 1.001 101 D CA -0.621 53.398 54.000 0.032 0.000 0.961 101 D CB 1.324 42.117 40.800 -0.011 0.000 1.183 101 D HN 0.424 nan 8.370 nan 0.000 0.502 102 S N 0.398 116.196 115.700 0.164 0.000 2.420 102 S HA -0.155 4.313 4.470 -0.003 0.000 0.237 102 S C 1.824 176.451 174.600 0.045 0.000 1.023 102 S CA 1.402 59.718 58.200 0.193 0.000 0.991 102 S CB -0.357 62.999 63.200 0.261 0.000 0.792 102 S HN 0.679 nan 8.310 nan 0.000 0.488 103 A N 1.655 124.471 122.820 -0.008 0.000 1.855 103 A HA 0.210 4.528 4.320 -0.003 0.000 0.215 103 A C 2.413 179.886 177.584 -0.185 0.000 1.191 103 A CA 1.535 53.510 52.037 -0.102 0.000 0.613 103 A CB -1.228 17.717 19.000 -0.092 0.000 0.829 103 A HN 0.515 nan 8.150 nan 0.000 0.442 104 A N 0.456 123.180 122.820 -0.159 0.000 1.908 104 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 104 A C 2.521 179.981 177.584 -0.206 0.000 1.181 104 A CA 2.563 54.479 52.037 -0.202 0.000 0.627 104 A CB -1.067 17.846 19.000 -0.146 0.000 0.818 104 A HN 0.958 nan 8.150 nan 0.000 0.445 105 S N 0.388 116.013 115.700 -0.124 0.000 2.368 105 S HA -0.016 4.452 4.470 -0.003 0.000 0.225 105 S C 2.141 176.519 174.600 -0.371 0.000 1.030 105 S CA 1.414 59.565 58.200 -0.082 0.000 0.999 105 S CB -0.850 62.425 63.200 0.125 0.000 0.844 105 S HN 0.932 nan 8.310 nan 0.000 0.459 106 A N 1.992 124.411 122.820 -0.668 0.000 1.877 106 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 106 A C 2.455 179.296 177.584 -1.238 0.000 1.186 106 A CA 2.174 53.280 52.037 -1.552 0.000 0.620 106 A CB -1.769 16.726 19.000 -0.842 0.000 0.822 106 A HN 0.560 nan 8.150 nan 0.000 0.443 107 T N 0.426 114.580 114.554 -0.667 0.000 2.759 107 T HA -0.060 4.288 4.350 -0.003 0.000 0.269 107 T C 2.167 176.589 174.700 -0.463 0.000 1.042 107 T CA 1.555 63.352 62.100 -0.505 0.000 1.140 107 T CB -0.480 68.162 68.868 -0.376 0.000 0.864 107 T HN 0.625 nan 8.240 nan 0.000 0.455 108 A N 1.287 123.875 122.820 -0.388 0.000 1.940 108 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 108 A C 2.124 179.666 177.584 -0.071 0.000 1.176 108 A CA 1.914 53.816 52.037 -0.225 0.000 0.631 108 A CB -0.948 17.961 19.000 -0.152 0.000 0.814 108 A HN 0.892 nan 8.150 nan 0.000 0.446 109 W N 0.259 121.554 121.300 -0.009 0.000 2.704 109 W HA 0.118 4.777 4.660 -0.003 0.000 0.266 109 W C 1.966 178.559 176.519 0.123 0.000 1.266 109 W CA 0.984 58.389 57.345 0.100 0.000 1.377 109 W CB -0.873 28.674 29.460 0.144 0.000 1.082 109 W HN 0.292 nan 8.180 nan 0.000 0.608 110 S N 0.308 115.825 115.700 -0.304 0.000 2.414 110 S HA -0.100 4.368 4.470 -0.003 0.000 0.227 110 S C 1.631 176.112 174.600 -0.199 0.000 1.022 110 S CA 1.594 59.712 58.200 -0.137 0.000 0.958 110 S CB -1.051 61.955 63.200 -0.322 0.000 0.797 110 S HN 0.404 nan 8.310 nan 0.000 0.493 111 T N -4.303 109.942 114.554 -0.515 0.000 2.958 111 T HA 0.515 4.863 4.350 -0.003 0.000 0.256 111 T C 1.437 175.120 174.700 -1.696 0.000 0.983 111 T CA 0.679 62.212 62.100 -0.945 0.000 0.924 111 T CB 0.053 68.634 68.868 -0.479 0.000 1.136 111 T HN 1.297 nan 8.240 nan 0.000 0.506 112 G N 0.798 108.986 108.800 -1.020 0.000 2.160 112 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.244 112 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.244 112 G C -0.063 174.700 174.900 -0.230 0.000 1.022 112 G CA 0.138 44.918 45.100 -0.532 0.000 0.741 112 G HN 1.213 nan 8.290 nan 0.000 0.508 113 V N 0.011 119.712 119.914 -0.355 0.000 2.686 113 V HA 0.644 4.762 4.120 -0.003 0.000 0.306 113 V C -0.450 175.470 176.094 -0.289 0.000 1.065 113 V CA -1.351 60.751 62.300 -0.331 0.000 0.894 113 V CB 1.702 33.144 31.823 -0.635 0.000 1.004 113 V HN 0.173 nan 8.190 nan 0.000 0.424 114 K N 3.951 124.220 120.400 -0.219 0.000 2.349 114 K HA 0.352 4.670 4.320 -0.003 0.000 0.288 114 K C 0.055 176.537 176.600 -0.196 0.000 1.058 114 K CA 0.094 56.254 56.287 -0.211 0.000 0.953 114 K CB 1.414 33.802 32.500 -0.186 0.000 0.997 114 K HN 0.850 nan 8.250 nan 0.000 0.477 115 T N 1.757 116.180 114.554 -0.219 0.000 2.797 115 T HA 0.515 4.863 4.350 -0.003 0.000 0.267 115 T C -1.005 173.599 174.700 -0.160 0.000 0.986 115 T CA -0.529 61.434 62.100 -0.228 0.000 0.999 115 T CB 0.348 68.989 68.868 -0.379 0.000 1.508 115 T HN 0.428 nan 8.240 nan 0.000 0.595 116 Y N -0.047 120.197 120.300 -0.094 0.000 2.487 116 Y HA 0.639 5.187 4.550 -0.003 0.000 0.337 116 Y C 0.090 175.955 175.900 -0.059 0.000 1.076 116 Y CA -1.646 56.412 58.100 -0.070 0.000 1.115 116 Y CB 0.054 38.477 38.460 -0.061 0.000 1.235 116 Y HN 0.318 nan 8.280 nan 0.000 0.468 117 N N 1.932 120.669 118.700 0.061 0.000 2.394 117 N HA 0.272 5.010 4.740 -0.003 0.000 0.282 117 N C 0.852 176.383 175.510 0.036 0.000 1.351 117 N CA 1.335 54.392 53.050 0.012 0.000 0.936 117 N CB 0.360 38.866 38.487 0.032 0.000 1.274 117 N HN 1.088 nan 8.380 nan 0.000 0.489 118 G N 0.094 108.848 108.800 -0.078 0.000 3.134 118 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.195 118 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.195 118 G C 0.251 175.072 174.900 -0.131 0.000 1.054 118 G CA -0.016 45.063 45.100 -0.034 0.000 0.828 118 G HN 0.807 nan 8.290 nan 0.000 0.462 119 A N 0.278 122.855 122.820 -0.405 0.000 2.429 119 A HA 0.676 4.995 4.320 -0.003 0.000 0.242 119 A C -0.002 177.404 177.584 -0.297 0.000 1.088 119 A CA 0.735 52.488 52.037 -0.472 0.000 0.784 119 A CB 0.229 18.595 19.000 -1.057 0.000 1.038 119 A HN 1.079 nan 8.150 nan 0.000 0.501 120 L N 0.327 121.420 121.223 -0.217 0.000 2.596 120 L HA 0.490 4.828 4.340 -0.003 0.000 0.265 120 L C 0.945 177.718 176.870 -0.162 0.000 0.962 120 L CA 0.238 54.958 54.840 -0.200 0.000 0.891 120 L CB 1.740 43.700 42.059 -0.166 0.000 1.248 120 L HN 1.374 nan 8.230 nan 0.000 0.410 121 G N 2.632 111.318 108.800 -0.189 0.000 2.166 121 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.260 121 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.260 121 G C -0.056 174.944 174.900 0.167 0.000 0.986 121 G CA 0.614 45.669 45.100 -0.074 0.000 0.683 121 G HN 0.773 nan 8.290 nan 0.000 0.527 122 V N -2.321 117.614 119.914 0.035 0.000 2.962 122 V HA 0.865 4.983 4.120 -0.003 0.000 0.313 122 V C 0.109 176.206 176.094 0.005 0.000 1.099 122 V CA -0.414 61.942 62.300 0.093 0.000 0.971 122 V CB 2.111 33.985 31.823 0.084 0.000 1.028 122 V HN 0.369 nan 8.190 nan 0.000 0.430 123 D N 2.549 123.010 120.400 0.102 0.000 2.469 123 D HA 0.258 4.896 4.640 -0.003 0.000 0.278 123 D C 1.386 177.732 176.300 0.077 0.000 1.231 123 D CA -0.034 53.962 54.000 -0.007 0.000 1.075 123 D CB 0.431 41.236 40.800 0.008 0.000 1.121 123 D HN 0.779 nan 8.370 nan 0.000 0.571 124 I N -3.041 117.517 120.570 -0.020 0.000 2.614 124 I HA -0.119 4.049 4.170 -0.003 0.000 0.258 124 I C 0.908 177.025 176.117 -0.001 0.000 1.189 124 I CA 0.948 62.297 61.300 0.082 0.000 1.462 124 I CB -0.551 37.386 38.000 -0.104 0.000 1.092 124 I HN 0.213 nan 8.210 nan 0.000 0.442 125 H N 1.907 121.053 119.070 0.126 0.000 2.526 125 H HA 0.231 4.786 4.556 -0.003 0.000 0.274 125 H C 0.318 175.697 175.328 0.085 0.000 0.999 125 H CA 0.305 56.397 56.048 0.073 0.000 1.157 125 H CB -0.247 29.550 29.762 0.058 0.000 1.407 125 H HN 0.547 nan 8.280 nan 0.000 0.568 126 E N 0.087 120.417 120.200 0.217 0.000 3.673 126 E HA -0.166 4.182 4.350 -0.003 0.000 0.309 126 E C -0.281 176.396 176.600 0.128 0.000 0.819 126 E CA 0.406 56.915 56.400 0.182 0.000 1.111 126 E CB -0.716 29.069 29.700 0.142 0.000 1.561 126 E HN 0.339 nan 8.360 nan 0.000 0.450 127 K N 2.040 122.527 120.400 0.144 0.000 2.326 127 K HA 0.175 4.493 4.320 -0.003 0.000 0.275 127 K C 0.115 176.738 176.600 0.038 0.000 1.018 127 K CA -0.117 56.208 56.287 0.063 0.000 0.962 127 K CB 0.544 33.084 32.500 0.067 0.000 0.953 127 K HN -0.005 nan 8.250 nan 0.000 0.475 128 D N 1.321 121.664 120.400 -0.095 0.000 2.360 128 D HA 0.166 4.804 4.640 -0.003 0.000 0.242 128 D C -0.015 176.113 176.300 -0.287 0.000 1.184 128 D CA 0.387 54.300 54.000 -0.146 0.000 0.930 128 D CB 0.521 41.079 40.800 -0.404 0.000 1.161 128 D HN 0.295 nan 8.370 nan 0.000 0.447 129 H N 0.094 119.132 119.070 -0.052 0.000 2.856 129 H HA 0.241 4.795 4.556 -0.003 0.000 0.355 129 H C -2.364 172.987 175.328 0.040 0.000 1.079 129 H CA -1.382 54.638 56.048 -0.046 0.000 1.240 129 H CB 2.272 31.976 29.762 -0.095 0.000 1.701 129 H HN 0.202 nan 8.280 nan 0.000 0.527 130 P HA -0.059 nan 4.420 nan 0.000 0.265 130 P C 0.305 177.653 177.300 0.079 0.000 1.193 130 P CA 0.073 63.230 63.100 0.096 0.000 0.765 130 P CB 0.794 32.525 31.700 0.052 0.000 0.823 131 T N -0.014 114.590 114.554 0.083 0.000 2.902 131 T HA 0.203 4.552 4.350 -0.003 0.000 0.280 131 T C 1.235 175.962 174.700 0.046 0.000 0.992 131 T CA -0.711 61.393 62.100 0.007 0.000 1.015 131 T CB 0.685 69.520 68.868 -0.055 0.000 1.044 131 T HN 0.187 nan 8.240 nan 0.000 0.520 132 I N 1.039 121.639 120.570 0.050 0.000 2.286 132 I HA 0.008 4.176 4.170 -0.003 0.000 0.248 132 I C 2.043 177.994 176.117 -0.275 0.000 1.115 132 I CA 1.155 62.399 61.300 -0.093 0.000 1.392 132 I CB -0.635 37.245 38.000 -0.201 0.000 1.065 132 I HN 0.787 nan 8.210 nan 0.000 0.418 133 L N 0.099 121.224 121.223 -0.165 0.000 2.093 133 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 133 L C 2.328 179.194 176.870 -0.006 0.000 1.085 133 L CA 1.582 56.393 54.840 -0.049 0.000 0.755 133 L CB -0.493 41.627 42.059 0.101 0.000 0.904 133 L HN 0.255 nan 8.230 nan 0.000 0.435 134 E N -0.676 119.527 120.200 0.005 0.000 2.106 134 E HA -0.221 4.128 4.350 -0.003 0.000 0.192 134 E C 2.170 178.780 176.600 0.016 0.000 0.984 134 E CA 1.499 57.918 56.400 0.031 0.000 0.806 134 E CB -0.114 29.623 29.700 0.063 0.000 0.750 134 E HN 0.560 nan 8.360 nan 0.000 0.458 135 M N 0.172 119.768 119.600 -0.006 0.000 2.193 135 M HA -0.050 4.428 4.480 -0.003 0.000 0.265 135 M C 2.447 178.726 176.300 -0.035 0.000 1.071 135 M CA 1.048 56.339 55.300 -0.015 0.000 1.140 135 M CB -0.053 32.538 32.600 -0.015 0.000 1.369 135 M HN 0.114 nan 8.290 nan 0.000 0.423 136 A N 0.772 123.550 122.820 -0.069 0.000 1.865 136 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 136 A C 2.130 179.727 177.584 0.022 0.000 1.191 136 A CA 2.131 54.145 52.037 -0.037 0.000 0.623 136 A CB -0.735 18.239 19.000 -0.044 0.000 0.826 136 A HN 0.443 nan 8.150 nan 0.000 0.444 137 K N -0.342 120.079 120.400 0.035 0.000 2.026 137 K HA -0.095 4.223 4.320 -0.003 0.000 0.208 137 K C 2.019 178.639 176.600 0.033 0.000 1.048 137 K CA 1.333 57.649 56.287 0.047 0.000 0.929 137 K CB -0.351 32.181 32.500 0.052 0.000 0.713 137 K HN 0.353 nan 8.250 nan 0.000 0.439 138 A N 0.388 123.222 122.820 0.024 0.000 2.121 138 A HA 0.001 4.319 4.320 -0.003 0.000 0.218 138 A C 1.969 179.563 177.584 0.016 0.000 1.154 138 A CA 1.534 53.583 52.037 0.020 0.000 0.679 138 A CB -0.389 18.622 19.000 0.019 0.000 0.795 138 A HN 0.477 nan 8.150 nan 0.000 0.458 139 A N -2.462 120.367 122.820 0.015 0.000 2.267 139 A HA 0.462 4.780 4.320 -0.003 0.000 0.213 139 A C 1.653 179.250 177.584 0.022 0.000 1.192 139 A CA 1.157 53.202 52.037 0.012 0.000 0.851 139 A CB -0.282 18.719 19.000 0.002 0.000 0.881 139 A HN 1.658 nan 8.150 nan 0.000 0.494 140 G N -1.688 107.130 108.800 0.030 0.000 2.231 140 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.206 140 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.206 140 G C -0.092 174.841 174.900 0.055 0.000 0.996 140 G CA -0.063 45.059 45.100 0.037 0.000 0.645 140 G HN 0.272 nan 8.290 nan 0.000 0.498 141 L N 1.881 123.145 121.223 0.069 0.000 2.452 141 L HA 0.673 5.011 4.340 -0.003 0.000 0.267 141 L C 1.187 178.134 176.870 0.130 0.000 1.188 141 L CA 0.540 55.446 54.840 0.110 0.000 0.821 141 L CB 0.739 42.875 42.059 0.127 0.000 1.102 141 L HN 0.534 nan 8.230 nan 0.000 0.470 142 A N 1.262 124.184 122.820 0.170 0.000 2.363 142 A HA 0.606 4.924 4.320 -0.003 0.000 0.270 142 A C 0.147 177.852 177.584 0.202 0.000 1.121 142 A CA -0.160 51.961 52.037 0.140 0.000 0.800 142 A CB -0.079 18.982 19.000 0.102 0.000 1.052 142 A HN 0.764 nan 8.150 nan 0.000 0.493 143 T N -0.328 114.314 114.554 0.148 0.000 2.908 143 T HA 0.795 5.143 4.350 -0.003 0.000 0.290 143 T C -0.114 174.655 174.700 0.115 0.000 1.034 143 T CA -0.141 62.080 62.100 0.202 0.000 1.010 143 T CB 1.975 70.979 68.868 0.227 0.000 1.068 143 T HN 1.412 nan 8.240 nan 0.000 0.481 144 G N 0.953 109.825 108.800 0.121 0.000 2.682 144 G HA2 0.552 4.510 3.960 -0.003 0.000 0.300 144 G HA3 0.552 4.510 3.960 -0.003 0.000 0.300 144 G C -1.646 173.292 174.900 0.063 0.000 1.391 144 G CA -0.765 44.359 45.100 0.041 0.000 0.990 144 G HN 0.771 nan 8.290 nan 0.000 0.501 145 N N 0.909 119.644 118.700 0.058 0.000 2.461 145 N HA 0.576 5.314 4.740 -0.003 0.000 0.284 145 N C -1.190 174.347 175.510 0.044 0.000 1.049 145 N CA -0.258 52.834 53.050 0.070 0.000 0.889 145 N CB 2.065 40.608 38.487 0.093 0.000 1.365 145 N HN 0.278 nan 8.380 nan 0.000 0.499 146 V N 1.257 121.191 119.914 0.033 0.000 2.789 146 V HA 0.809 4.927 4.120 -0.003 0.000 0.311 146 V C -0.213 175.902 176.094 0.036 0.000 1.073 146 V CA -0.670 61.650 62.300 0.033 0.000 0.921 146 V CB 1.634 33.462 31.823 0.008 0.000 1.009 146 V HN 0.721 nan 8.190 nan 0.000 0.426 147 S N 1.396 117.126 115.700 0.050 0.000 2.615 147 S HA 0.434 4.902 4.470 -0.003 0.000 0.268 147 S C 0.478 175.114 174.600 0.060 0.000 1.146 147 S CA 0.270 58.498 58.200 0.046 0.000 0.818 147 S CB 1.981 65.216 63.200 0.057 0.000 1.111 147 S HN 1.019 nan 8.310 nan 0.000 0.465 148 T N 0.283 114.863 114.554 0.044 0.000 3.044 148 T HA 0.565 4.913 4.350 -0.003 0.000 0.250 148 T C 0.874 175.614 174.700 0.067 0.000 1.081 148 T CA 0.498 62.627 62.100 0.049 0.000 1.040 148 T CB -0.081 68.795 68.868 0.012 0.000 0.962 148 T HN 0.941 nan 8.240 nan 0.000 0.506 149 A N 2.305 125.168 122.820 0.071 0.000 2.239 149 A HA 0.535 4.853 4.320 -0.003 0.000 0.303 149 A C 0.366 178.007 177.584 0.095 0.000 1.114 149 A CA -0.936 51.153 52.037 0.087 0.000 0.871 149 A CB 0.383 19.441 19.000 0.096 0.000 1.201 149 A HN 0.550 nan 8.150 nan 0.000 0.506 150 E N 0.237 120.510 120.200 0.122 0.000 2.452 150 E HA 0.020 4.368 4.350 -0.003 0.000 0.261 150 E C -0.096 176.557 176.600 0.088 0.000 0.987 150 E CA -0.203 56.280 56.400 0.139 0.000 0.926 150 E CB 0.281 30.127 29.700 0.243 0.000 0.934 150 E HN 0.532 nan 8.360 nan 0.000 0.452 151 L N 1.710 122.978 121.223 0.075 0.000 2.549 151 L HA -0.213 4.125 4.340 -0.003 0.000 0.230 151 L C 1.497 178.322 176.870 -0.074 0.000 1.162 151 L CA 1.145 56.004 54.840 0.032 0.000 0.834 151 L CB -0.353 41.752 42.059 0.076 0.000 0.947 151 L HN 0.526 nan 8.230 nan 0.000 0.452 152 Q N -0.515 119.167 119.800 -0.196 0.000 2.280 152 Q HA 0.192 4.530 4.340 -0.003 0.000 0.201 152 Q C 0.937 176.521 176.000 -0.693 0.000 0.890 152 Q CA -0.002 55.434 55.803 -0.611 0.000 0.947 152 Q CB 0.407 28.497 28.738 -1.080 0.000 1.081 152 Q HN 0.285 nan 8.270 nan 0.000 0.502 153 G N 0.021 108.700 108.800 -0.202 0.000 2.483 153 G HA2 0.354 4.312 3.960 -0.003 0.000 0.248 153 G HA3 0.354 4.312 3.960 -0.003 0.000 0.248 153 G C 0.832 175.713 174.900 -0.031 0.000 1.248 153 G CA -0.007 45.100 45.100 0.013 0.000 0.838 153 G HN 0.244 nan 8.290 nan 0.000 0.566 154 A N 1.947 124.781 122.820 0.022 0.000 1.870 154 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 154 A C 2.565 180.140 177.584 -0.016 0.000 1.224 154 A CA 2.858 54.890 52.037 -0.008 0.000 0.650 154 A CB -1.377 17.641 19.000 0.029 0.000 0.836 154 A HN 0.652 nan 8.150 nan 0.000 0.454 155 T N 0.425 115.012 114.554 0.055 0.000 2.653 155 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 155 T C -0.093 174.664 174.700 0.095 0.000 1.035 155 T CA 2.042 64.210 62.100 0.113 0.000 1.154 155 T CB -1.145 67.851 68.868 0.213 0.000 0.862 155 T HN 0.613 nan 8.240 nan 0.000 0.441 156 P HA 0.169 nan 4.420 nan 0.000 0.221 156 P C 1.394 178.689 177.300 -0.008 0.000 1.155 156 P CA 1.059 64.189 63.100 0.051 0.000 0.812 156 P CB -0.099 31.626 31.700 0.042 0.000 0.801 157 A N 1.112 123.894 122.820 -0.065 0.000 1.933 157 A HA -0.004 4.314 4.320 -0.003 0.000 0.218 157 A C 2.457 179.954 177.584 -0.144 0.000 1.175 157 A CA 1.829 53.792 52.037 -0.123 0.000 0.628 157 A CB -1.554 17.341 19.000 -0.175 0.000 0.814 157 A HN 0.213 nan 8.150 nan 0.000 0.444 158 A N -1.150 121.577 122.820 -0.155 0.000 2.186 158 A HA 0.045 4.363 4.320 -0.003 0.000 0.219 158 A C 1.803 179.260 177.584 -0.210 0.000 1.159 158 A CA 1.400 53.301 52.037 -0.227 0.000 0.680 158 A CB -0.348 18.466 19.000 -0.310 0.000 0.787 158 A HN 0.383 nan 8.150 nan 0.000 0.467 159 L N -1.047 120.112 121.223 -0.106 0.000 2.375 159 L HA 0.015 4.353 4.340 -0.003 0.000 0.215 159 L C 2.124 178.952 176.870 -0.072 0.000 1.108 159 L CA 1.630 56.449 54.840 -0.035 0.000 0.830 159 L CB 0.402 42.518 42.059 0.095 0.000 0.959 159 L HN 0.419 nan 8.230 nan 0.000 0.457 160 V N -5.357 114.489 119.914 -0.115 0.000 3.431 160 V HA 0.594 4.712 4.120 -0.003 0.000 0.255 160 V C 0.810 176.786 176.094 -0.197 0.000 1.403 160 V CA 0.144 62.377 62.300 -0.111 0.000 1.101 160 V CB -0.116 31.685 31.823 -0.036 0.000 0.891 160 V HN 0.047 nan 8.190 nan 0.000 0.446 161 A N 0.548 123.217 122.820 -0.252 0.000 2.325 161 A HA 0.786 5.105 4.320 -0.003 0.000 0.333 161 A C -0.690 176.658 177.584 -0.394 0.000 1.155 161 A CA -0.456 51.433 52.037 -0.247 0.000 0.814 161 A CB 0.480 19.387 19.000 -0.155 0.000 1.206 161 A HN 0.565 nan 8.150 nan 0.000 0.482 162 H N 1.518 120.554 119.070 -0.055 0.000 2.792 162 H HA 0.508 5.062 4.556 -0.003 0.000 0.298 162 H C -0.908 174.396 175.328 -0.040 0.000 1.042 162 H CA -0.204 55.814 56.048 -0.051 0.000 1.300 162 H CB 1.023 30.763 29.762 -0.037 0.000 1.431 162 H HN 0.617 nan 8.280 nan 0.000 0.496 163 V N -0.199 119.737 119.914 0.036 0.000 3.178 163 V HA 0.261 4.379 4.120 -0.003 0.000 0.302 163 V C 1.198 177.306 176.094 0.023 0.000 1.262 163 V CA -0.860 61.458 62.300 0.029 0.000 1.030 163 V CB 1.699 33.526 31.823 0.005 0.000 1.074 163 V HN 0.655 nan 8.190 nan 0.000 0.438 164 T N -1.947 112.645 114.554 0.063 0.000 2.995 164 T HA 0.095 4.443 4.350 -0.003 0.000 0.269 164 T C 0.809 175.571 174.700 0.103 0.000 1.091 164 T CA 1.194 63.368 62.100 0.123 0.000 1.128 164 T CB -0.026 68.931 68.868 0.148 0.000 0.891 164 T HN 1.197 nan 8.240 nan 0.000 0.492 165 S N 0.115 115.850 115.700 0.057 0.000 2.571 165 S HA 0.429 4.897 4.470 -0.003 0.000 0.284 165 S C 0.876 175.498 174.600 0.037 0.000 1.128 165 S CA -1.080 57.151 58.200 0.053 0.000 0.970 165 S CB 1.483 64.722 63.200 0.064 0.000 1.039 165 S HN 0.414 nan 8.310 nan 0.000 0.485 166 R N 3.191 123.711 120.500 0.034 0.000 2.105 166 R HA -0.053 4.285 4.340 -0.003 0.000 0.239 166 R C 1.466 177.866 176.300 0.167 0.000 1.135 166 R CA 1.385 57.516 56.100 0.053 0.000 0.967 166 R CB -0.459 29.878 30.300 0.062 0.000 0.861 166 R HN 0.423 nan 8.270 nan 0.000 0.442 167 K N 0.813 121.303 120.400 0.150 0.000 2.218 167 K HA -0.078 4.240 4.320 -0.003 0.000 0.205 167 K C 0.569 177.292 176.600 0.205 0.000 1.046 167 K CA 1.016 57.399 56.287 0.161 0.000 0.933 167 K CB -0.183 32.352 32.500 0.058 0.000 0.728 167 K HN 0.217 nan 8.250 nan 0.000 0.454 168 c N 1.868 120.556 118.600 0.146 0.000 3.684 168 c HA 0.095 4.663 4.570 -0.003 0.000 0.584 168 c C 1.188 175.354 174.090 0.126 0.000 1.130 168 c CA -1.016 55.377 56.329 0.108 0.000 1.194 168 c CB -2.384 40.155 42.510 0.050 0.000 1.457 168 c HN 0.313 nan 8.230 nan 0.000 0.647 169 Y N 1.911 122.186 120.300 -0.041 0.000 2.006 169 Y HA 0.010 4.558 4.550 -0.003 0.000 0.266 169 Y C 1.956 177.802 175.900 -0.091 0.000 1.133 169 Y CA 2.176 60.241 58.100 -0.059 0.000 1.098 169 Y CB -0.793 37.638 38.460 -0.048 0.000 0.969 169 Y HN 0.489 nan 8.280 nan 0.000 0.482 170 G N -3.328 105.530 108.800 0.097 0.000 2.816 170 G HA2 0.407 4.365 3.960 -0.003 0.000 0.288 170 G HA3 0.407 4.365 3.960 -0.003 0.000 0.288 170 G C -2.142 172.756 174.900 -0.002 0.000 1.334 170 G CA -1.197 43.894 45.100 -0.015 0.000 0.978 170 G HN -0.092 nan 8.290 nan 0.000 0.493 171 P HA -0.307 nan 4.420 nan 0.000 0.216 171 P C 2.240 179.541 177.300 0.001 0.000 1.062 171 P CA 2.947 66.042 63.100 -0.009 0.000 0.995 171 P CB -0.029 31.665 31.700 -0.011 0.000 0.762 172 S N -0.715 114.986 115.700 0.001 0.000 2.393 172 S HA -0.332 4.136 4.470 -0.003 0.000 0.235 172 S C 2.011 176.614 174.600 0.004 0.000 1.061 172 S CA 2.124 60.324 58.200 0.001 0.000 1.129 172 S CB -1.506 61.693 63.200 -0.003 0.000 1.011 172 S HN 0.339 nan 8.310 nan 0.000 0.436 173 A N 1.218 124.044 122.820 0.010 0.000 1.855 173 A HA -0.087 4.231 4.320 -0.003 0.000 0.215 173 A C 2.394 179.990 177.584 0.020 0.000 1.191 173 A CA 2.067 54.113 52.037 0.015 0.000 0.613 173 A CB -1.543 17.474 19.000 0.028 0.000 0.829 173 A HN 0.522 nan 8.150 nan 0.000 0.442 174 T N 0.677 115.245 114.554 0.024 0.000 2.653 174 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 174 T C 2.176 176.885 174.700 0.014 0.000 1.035 174 T CA 1.906 64.018 62.100 0.020 0.000 1.154 174 T CB -0.553 68.323 68.868 0.012 0.000 0.862 174 T HN 0.473 nan 8.240 nan 0.000 0.441 175 S N 1.253 116.958 115.700 0.010 0.000 2.374 175 S HA -0.165 4.303 4.470 -0.003 0.000 0.227 175 S C 2.089 176.693 174.600 0.006 0.000 1.037 175 S CA 1.567 59.771 58.200 0.007 0.000 1.024 175 S CB -0.296 62.906 63.200 0.004 0.000 0.861 175 S HN 0.810 nan 8.310 nan 0.000 0.456 176 E N 0.475 120.678 120.200 0.006 0.000 2.472 176 E HA 0.077 4.425 4.350 -0.003 0.000 0.196 176 E C 1.134 177.737 176.600 0.006 0.000 1.033 176 E CA 0.329 56.731 56.400 0.004 0.000 0.886 176 E CB 0.147 29.847 29.700 -0.000 0.000 0.944 176 E HN 0.369 nan 8.360 nan 0.000 0.492 177 K N -0.486 119.921 120.400 0.012 0.000 2.424 177 K HA 0.246 4.564 4.320 -0.003 0.000 0.198 177 K C 0.182 176.796 176.600 0.023 0.000 1.190 177 K CA 0.369 56.667 56.287 0.017 0.000 0.935 177 K CB 1.097 33.611 32.500 0.022 0.000 1.087 177 K HN 0.006 nan 8.250 nan 0.000 0.524 178 c N 2.301 120.915 118.600 0.023 0.000 3.414 178 c HA 0.305 4.873 4.570 -0.003 0.000 0.208 178 c C -2.022 172.080 174.090 0.020 0.000 1.422 178 c CA -1.457 54.888 56.329 0.026 0.000 1.437 178 c CB 0.309 42.838 42.510 0.031 0.000 1.850 178 c HN 0.203 nan 8.230 nan 0.000 0.481 179 P HA -0.129 nan 4.420 nan 0.000 0.213 179 P C 1.820 179.127 177.300 0.011 0.000 1.170 179 P CA 2.048 65.154 63.100 0.010 0.000 0.902 179 P CB 0.112 31.816 31.700 0.007 0.000 0.789 180 G N -1.246 107.562 108.800 0.013 0.000 2.479 180 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.220 180 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.220 180 G C 1.210 176.118 174.900 0.014 0.000 1.115 180 G CA 0.904 46.011 45.100 0.012 0.000 0.757 180 G HN 0.361 nan 8.290 nan 0.000 0.560 181 N N 0.076 118.787 118.700 0.018 0.000 2.373 181 N HA 0.313 5.051 4.740 -0.003 0.000 0.181 181 N C 1.013 176.533 175.510 0.015 0.000 1.082 181 N CA 0.003 53.065 53.050 0.020 0.000 0.885 181 N CB 0.330 38.833 38.487 0.026 0.000 0.977 181 N HN 0.295 nan 8.380 nan 0.000 0.462 182 A N 0.707 123.535 122.820 0.013 0.000 2.520 182 A HA 0.047 4.365 4.320 -0.003 0.000 0.245 182 A C 1.152 178.742 177.584 0.010 0.000 1.072 182 A CA -0.226 51.817 52.037 0.010 0.000 0.761 182 A CB 0.215 19.220 19.000 0.008 0.000 1.004 182 A HN 0.207 nan 8.150 nan 0.000 0.499 183 L N 2.009 123.240 121.223 0.012 0.000 2.127 183 L HA -0.155 4.183 4.340 -0.003 0.000 0.211 183 L C 2.174 179.049 176.870 0.009 0.000 1.089 183 L CA 2.408 57.257 54.840 0.015 0.000 0.757 183 L CB -0.592 41.481 42.059 0.023 0.000 0.899 183 L HN 0.882 nan 8.230 nan 0.000 0.434 184 E N -0.486 119.718 120.200 0.007 0.000 2.047 184 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 184 E C 1.408 178.009 176.600 0.001 0.000 0.987 184 E CA 1.207 57.608 56.400 0.003 0.000 0.799 184 E CB -0.292 29.410 29.700 0.002 0.000 0.752 184 E HN 0.289 nan 8.360 nan 0.000 0.449 185 K N 0.285 120.687 120.400 0.002 0.000 2.968 185 K HA 0.181 4.499 4.320 -0.003 0.000 0.249 185 K C 0.538 177.138 176.600 0.001 0.000 1.062 185 K CA 0.389 56.676 56.287 0.001 0.000 1.215 185 K CB -0.105 32.397 32.500 0.002 0.000 1.097 185 K HN 0.330 nan 8.250 nan 0.000 0.462 186 G N 0.535 109.336 108.800 0.001 0.000 2.186 186 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.266 186 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.266 186 G C 0.542 175.444 174.900 0.003 0.000 0.982 186 G CA 0.171 45.271 45.100 -0.000 0.000 0.670 186 G HN 0.576 nan 8.290 nan 0.000 0.533 187 G N -1.083 107.721 108.800 0.006 0.000 2.651 187 G HA2 0.458 4.416 3.960 -0.003 0.000 0.260 187 G HA3 0.458 4.416 3.960 -0.003 0.000 0.260 187 G C 0.778 175.687 174.900 0.014 0.000 1.216 187 G CA 0.262 45.367 45.100 0.009 0.000 0.913 187 G HN 0.314 nan 8.290 nan 0.000 0.535 188 K N -0.735 119.676 120.400 0.018 0.000 2.486 188 K HA 0.315 4.633 4.320 -0.003 0.000 0.194 188 K C 1.058 177.677 176.600 0.031 0.000 1.033 188 K CA 0.969 57.272 56.287 0.028 0.000 1.004 188 K CB 0.015 32.535 32.500 0.034 0.000 0.798 188 K HN 1.001 nan 8.250 nan 0.000 0.495 189 G N -0.277 108.536 108.800 0.022 0.000 2.381 189 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.672 189 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.672 189 G C -0.537 174.360 174.900 -0.005 0.000 1.324 189 G CA -0.518 44.588 45.100 0.010 0.000 0.975 189 G HN 0.160 nan 8.290 nan 0.000 0.593 190 S N -0.849 114.837 115.700 -0.024 0.000 2.626 190 S HA 0.538 5.006 4.470 -0.003 0.000 0.257 190 S C 1.835 176.392 174.600 -0.071 0.000 1.288 190 S CA 0.124 58.302 58.200 -0.038 0.000 0.980 190 S CB 0.749 63.919 63.200 -0.048 0.000 0.975 190 S HN 0.877 nan 8.310 nan 0.000 0.577 191 I N 0.981 121.493 120.570 -0.097 0.000 2.127 191 I HA -0.210 3.958 4.170 -0.003 0.000 0.241 191 I C 2.717 178.723 176.117 -0.184 0.000 1.075 191 I CA 1.842 63.052 61.300 -0.151 0.000 1.334 191 I CB -1.019 36.843 38.000 -0.230 0.000 1.040 191 I HN 0.765 nan 8.210 nan 0.000 0.405 192 T N -0.245 114.166 114.554 -0.239 0.000 2.788 192 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 192 T C 1.707 176.233 174.700 -0.291 0.000 1.044 192 T CA 1.197 63.089 62.100 -0.348 0.000 1.139 192 T CB -0.310 68.243 68.868 -0.526 0.000 0.867 192 T HN 0.406 nan 8.240 nan 0.000 0.454 193 E N 1.155 121.239 120.200 -0.194 0.000 2.077 193 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 193 E C 2.549 179.100 176.600 -0.080 0.000 0.989 193 E CA 1.011 57.336 56.400 -0.125 0.000 0.800 193 E CB -0.125 29.539 29.700 -0.060 0.000 0.746 193 E HN 0.590 nan 8.360 nan 0.000 0.452 194 Q N 0.356 120.118 119.800 -0.064 0.000 2.079 194 Q HA -0.137 4.202 4.340 -0.003 0.000 0.200 194 Q C 2.361 178.343 176.000 -0.030 0.000 0.974 194 Q CA 0.588 56.377 55.803 -0.023 0.000 0.840 194 Q CB -0.144 28.587 28.738 -0.012 0.000 0.898 194 Q HN 0.249 nan 8.270 nan 0.000 0.430 195 L N 0.866 122.046 121.223 -0.072 0.000 2.034 195 L HA -0.254 4.084 4.340 -0.003 0.000 0.217 195 L C 2.070 178.929 176.870 -0.020 0.000 1.077 195 L CA 1.799 56.608 54.840 -0.052 0.000 0.769 195 L CB -0.730 41.269 42.059 -0.100 0.000 0.890 195 L HN 0.280 nan 8.230 nan 0.000 0.435 196 L N 0.319 121.492 121.223 -0.085 0.000 2.017 196 L HA -0.188 4.151 4.340 -0.003 0.000 0.208 196 L C 2.367 179.266 176.870 0.048 0.000 1.073 196 L CA 1.577 56.361 54.840 -0.092 0.000 0.745 196 L CB -1.073 40.864 42.059 -0.203 0.000 0.894 196 L HN 0.343 nan 8.230 nan 0.000 0.432 197 N N -0.406 118.315 118.700 0.034 0.000 2.289 197 N HA -0.134 4.604 4.740 -0.003 0.000 0.184 197 N C 1.786 177.350 175.510 0.090 0.000 1.016 197 N CA 1.252 54.347 53.050 0.076 0.000 0.872 197 N CB -0.297 38.235 38.487 0.075 0.000 0.973 197 N HN 0.398 nan 8.380 nan 0.000 0.433 198 A N 0.857 123.727 122.820 0.084 0.000 1.855 198 A HA -0.068 4.250 4.320 -0.003 0.000 0.215 198 A C 1.095 178.743 177.584 0.106 0.000 1.191 198 A CA 0.960 53.048 52.037 0.085 0.000 0.613 198 A CB -0.399 18.639 19.000 0.064 0.000 0.829 198 A HN 0.375 nan 8.150 nan 0.000 0.442 199 R N -1.536 119.071 120.500 0.177 0.000 3.084 199 R HA -0.127 4.211 4.340 -0.003 0.000 0.258 199 R C -0.165 176.179 176.300 0.074 0.000 0.914 199 R CA 0.196 56.398 56.100 0.170 0.000 0.646 199 R CB -1.913 28.412 30.300 0.042 0.000 1.330 199 R HN 0.970 nan 8.270 nan 0.000 0.465 200 A N 1.967 124.857 122.820 0.117 0.000 2.354 200 A HA 0.201 4.519 4.320 -0.003 0.000 0.269 200 A C 1.072 178.677 177.584 0.035 0.000 1.109 200 A CA -0.072 52.013 52.037 0.080 0.000 0.800 200 A CB 0.460 19.521 19.000 0.102 0.000 1.045 200 A HN 0.636 nan 8.150 nan 0.000 0.489 201 D N 0.254 120.659 120.400 0.009 0.000 2.149 201 D HA -0.116 4.522 4.640 -0.003 0.000 0.194 201 D C 0.237 176.521 176.300 -0.027 0.000 1.001 201 D CA 1.823 55.804 54.000 -0.032 0.000 0.849 201 D CB -0.018 40.767 40.800 -0.025 0.000 0.939 201 D HN 0.281 nan 8.370 nan 0.000 0.449 202 V N 0.288 120.201 119.914 -0.002 0.000 2.638 202 V HA 0.337 4.455 4.120 -0.003 0.000 0.306 202 V C -0.331 175.780 176.094 0.029 0.000 1.052 202 V CA -0.599 61.700 62.300 -0.002 0.000 0.885 202 V CB 2.289 34.085 31.823 -0.045 0.000 0.999 202 V HN -0.141 nan 8.190 nan 0.000 0.424 203 T N 6.227 120.801 114.554 0.033 0.000 2.965 203 T HA 0.707 5.055 4.350 -0.003 0.000 0.306 203 T C -0.714 173.974 174.700 -0.019 0.000 0.991 203 T CA -0.315 61.803 62.100 0.029 0.000 1.001 203 T CB 0.918 69.821 68.868 0.058 0.000 0.984 203 T HN 0.401 nan 8.240 nan 0.000 0.446 204 L N 2.222 123.450 121.223 0.008 0.000 2.370 204 L HA 0.964 5.303 4.340 -0.003 0.000 0.266 204 L C 0.560 177.469 176.870 0.065 0.000 1.002 204 L CA -0.702 54.157 54.840 0.032 0.000 0.818 204 L CB 2.278 44.463 42.059 0.210 0.000 1.325 204 L HN 0.922 nan 8.230 nan 0.000 0.418 205 G N 0.413 109.251 108.800 0.062 0.000 2.369 205 G HA2 0.361 4.319 3.960 -0.003 0.000 0.295 205 G HA3 0.361 4.319 3.960 -0.003 0.000 0.295 205 G C -0.816 174.100 174.900 0.026 0.000 1.298 205 G CA -0.293 44.883 45.100 0.127 0.000 0.940 205 G HN 0.890 nan 8.290 nan 0.000 0.536 206 G N -2.177 106.667 108.800 0.074 0.000 2.574 206 G HA2 0.687 4.645 3.960 -0.003 0.000 0.248 206 G HA3 0.687 4.645 3.960 -0.003 0.000 0.248 206 G C 1.273 176.199 174.900 0.043 0.000 1.422 206 G CA 1.071 46.199 45.100 0.046 0.000 1.051 206 G HN 2.511 nan 8.290 nan 0.000 0.560 207 G N -2.131 106.719 108.800 0.083 0.000 2.218 207 G HA2 0.067 4.025 3.960 -0.003 0.000 0.216 207 G HA3 0.067 4.025 3.960 -0.003 0.000 0.216 207 G C 1.576 176.600 174.900 0.207 0.000 0.994 207 G CA 1.198 46.395 45.100 0.162 0.000 0.637 207 G HN 1.757 nan 8.290 nan 0.000 0.505 208 A N 0.624 123.489 122.820 0.075 0.000 2.038 208 A HA -0.266 4.052 4.320 -0.003 0.000 0.224 208 A C 2.218 179.910 177.584 0.181 0.000 1.190 208 A CA 2.818 54.880 52.037 0.041 0.000 0.668 208 A CB -0.529 18.424 19.000 -0.079 0.000 0.820 208 A HN 0.535 nan 8.150 nan 0.000 0.474 209 K N -1.022 119.464 120.400 0.144 0.000 2.032 209 K HA -0.195 4.123 4.320 -0.003 0.000 0.218 209 K C 1.886 178.568 176.600 0.136 0.000 1.054 209 K CA 2.300 58.657 56.287 0.116 0.000 0.941 209 K CB -0.931 31.622 32.500 0.089 0.000 0.720 209 K HN 0.535 nan 8.250 nan 0.000 0.449 210 T N 0.627 115.282 114.554 0.169 0.000 3.051 210 T HA -0.063 4.285 4.350 -0.003 0.000 0.269 210 T C 1.415 176.113 174.700 -0.004 0.000 1.127 210 T CA 0.648 62.799 62.100 0.085 0.000 1.107 210 T CB -0.232 68.698 68.868 0.103 0.000 0.898 210 T HN 0.126 nan 8.240 nan 0.000 0.517 211 F N 1.196 121.134 119.950 -0.019 0.000 2.661 211 F HA 0.249 4.774 4.527 -0.003 0.000 0.298 211 F C 2.334 178.109 175.800 -0.041 0.000 1.137 211 F CA 0.062 58.031 58.000 -0.052 0.000 1.454 211 F CB -0.280 38.670 39.000 -0.082 0.000 1.103 211 F HN 0.145 nan 8.300 nan 0.000 0.577 212 A N -0.583 122.314 122.820 0.129 0.000 2.067 212 A HA -0.079 4.240 4.320 -0.003 0.000 0.217 212 A C 1.018 178.623 177.584 0.035 0.000 1.156 212 A CA 0.078 52.156 52.037 0.070 0.000 0.683 212 A CB -0.614 18.419 19.000 0.054 0.000 0.808 212 A HN 0.289 nan 8.150 nan 0.000 0.455 213 E N 0.465 120.674 120.200 0.014 0.000 2.502 213 E HA 0.156 4.504 4.350 -0.003 0.000 0.261 213 E C -0.065 176.530 176.600 -0.008 0.000 0.974 213 E CA 0.344 56.740 56.400 -0.006 0.000 0.936 213 E CB 0.317 29.999 29.700 -0.030 0.000 0.926 213 E HN 0.204 nan 8.360 nan 0.000 0.459 214 T N 2.815 117.371 114.554 0.004 0.000 2.867 214 T HA 0.578 4.926 4.350 -0.003 0.000 0.282 214 T C -0.491 174.218 174.700 0.016 0.000 1.000 214 T CA -0.272 61.837 62.100 0.015 0.000 1.042 214 T CB 0.797 69.678 68.868 0.023 0.000 0.973 214 T HN 0.592 nan 8.240 nan 0.000 0.465 215 A N 2.825 125.665 122.820 0.032 0.000 2.483 215 A HA 0.419 4.737 4.320 -0.003 0.000 0.238 215 A C 1.391 178.996 177.584 0.034 0.000 1.070 215 A CA 0.286 52.348 52.037 0.041 0.000 0.770 215 A CB -0.030 19.021 19.000 0.086 0.000 1.008 215 A HN 1.018 nan 8.150 nan 0.000 0.497 216 T N -1.852 112.718 114.554 0.026 0.000 3.129 216 T HA 0.612 4.960 4.350 -0.003 0.000 0.267 216 T C 0.264 174.974 174.700 0.016 0.000 1.018 216 T CA 0.673 62.783 62.100 0.017 0.000 0.903 216 T CB -0.446 68.429 68.868 0.011 0.000 1.067 216 T HN 2.034 nan 8.240 nan 0.000 0.549 217 A N -0.250 122.584 122.820 0.024 0.000 2.775 217 A HA 0.797 5.115 4.320 -0.003 0.000 0.305 217 A C 0.347 177.943 177.584 0.020 0.000 1.082 217 A CA -0.119 51.926 52.037 0.012 0.000 0.591 217 A CB 0.045 19.050 19.000 0.009 0.000 1.472 217 A HN 1.637 nan 8.150 nan 0.000 0.636 218 G N -1.036 107.762 108.800 -0.004 0.000 2.888 218 G HA2 0.027 3.985 3.960 -0.003 0.000 0.441 218 G HA3 0.027 3.985 3.960 -0.003 0.000 0.441 218 G C 0.020 174.843 174.900 -0.128 0.000 1.461 218 G CA 0.382 45.467 45.100 -0.025 0.000 0.897 218 G HN 1.100 nan 8.290 nan 0.000 0.547 219 E N -0.370 119.630 120.200 -0.334 0.000 2.515 219 E HA -0.003 4.345 4.350 -0.003 0.000 0.201 219 E C 0.859 176.956 176.600 -0.839 0.000 1.071 219 E CA 0.931 56.940 56.400 -0.652 0.000 0.880 219 E CB 0.006 29.136 29.700 -0.950 0.000 0.828 219 E HN 0.563 nan 8.360 nan 0.000 0.540 220 W N 1.230 122.532 121.300 0.003 0.000 1.887 220 W HA 0.242 4.901 4.660 -0.001 0.000 0.324 220 W C 0.502 177.020 176.519 -0.002 0.000 0.892 220 W CA -0.873 56.474 57.345 0.003 0.000 2.330 220 W CB -0.288 29.175 29.460 0.004 0.000 1.197 220 W HN 0.022 nan 8.180 nan 0.000 0.547 221 Q N -0.217 119.638 119.800 0.091 0.000 2.474 221 Q HA 0.329 4.667 4.340 -0.003 0.000 0.256 221 Q C 1.617 177.657 176.000 0.066 0.000 1.048 221 Q CA 1.923 57.764 55.803 0.064 0.000 0.922 221 Q CB 0.787 29.534 28.738 0.016 0.000 1.288 221 Q HN 0.439 nan 8.270 nan 0.000 0.484 222 G N 1.874 110.705 108.800 0.051 0.000 2.284 222 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.268 222 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.268 222 G C 0.029 174.964 174.900 0.058 0.000 0.980 222 G CA 1.053 46.179 45.100 0.044 0.000 0.631 222 G HN 0.522 nan 8.290 nan 0.000 0.548 223 K N 1.500 121.953 120.400 0.089 0.000 2.138 223 K HA 0.598 4.916 4.320 -0.003 0.000 0.263 223 K C 1.026 177.670 176.600 0.073 0.000 0.965 223 K CA 0.215 56.561 56.287 0.098 0.000 0.868 223 K CB 0.952 33.553 32.500 0.168 0.000 1.083 223 K HN 0.291 nan 8.250 nan 0.000 0.443 224 T N 0.634 115.217 114.554 0.048 0.000 2.802 224 T HA 0.067 4.415 4.350 -0.003 0.000 0.305 224 T C 1.196 175.901 174.700 0.009 0.000 1.053 224 T CA -0.522 61.595 62.100 0.029 0.000 1.058 224 T CB 0.405 69.293 68.868 0.033 0.000 0.988 224 T HN 0.307 nan 8.240 nan 0.000 0.539 225 L N 0.374 121.586 121.223 -0.019 0.000 2.191 225 L HA 0.097 4.436 4.340 -0.003 0.000 0.212 225 L C 2.847 179.734 176.870 0.028 0.000 1.103 225 L CA 1.508 56.302 54.840 -0.076 0.000 0.769 225 L CB -1.188 40.721 42.059 -0.250 0.000 0.908 225 L HN 0.770 nan 8.230 nan 0.000 0.438 226 R N -0.391 120.174 120.500 0.109 0.000 2.075 226 R HA -0.086 4.252 4.340 -0.003 0.000 0.226 226 R C 2.112 178.411 176.300 -0.001 0.000 1.114 226 R CA 0.947 57.104 56.100 0.095 0.000 0.972 226 R CB 0.042 30.386 30.300 0.074 0.000 0.869 226 R HN 0.386 nan 8.270 nan 0.000 0.437 227 E N 0.268 120.469 120.200 0.002 0.000 2.110 227 E HA -0.275 4.073 4.350 -0.003 0.000 0.193 227 E C 1.991 178.560 176.600 -0.051 0.000 0.988 227 E CA 1.338 57.736 56.400 -0.003 0.000 0.804 227 E CB 0.012 29.730 29.700 0.029 0.000 0.745 227 E HN 0.422 nan 8.360 nan 0.000 0.458 228 Q N 0.608 120.339 119.800 -0.114 0.000 2.016 228 Q HA -0.178 4.161 4.340 -0.003 0.000 0.200 228 Q C 2.193 177.977 176.000 -0.360 0.000 0.978 228 Q CA 1.370 56.963 55.803 -0.350 0.000 0.833 228 Q CB -0.157 28.341 28.738 -0.400 0.000 0.895 228 Q HN 0.211 nan 8.270 nan 0.000 0.427 229 A N 1.271 123.944 122.820 -0.244 0.000 1.870 229 A HA -0.336 3.982 4.320 -0.003 0.000 0.219 229 A C 1.841 179.393 177.584 -0.054 0.000 1.224 229 A CA 2.199 54.091 52.037 -0.243 0.000 0.650 229 A CB -0.995 17.871 19.000 -0.222 0.000 0.836 229 A HN 0.644 nan 8.150 nan 0.000 0.454 230 E N -0.537 119.639 120.200 -0.040 0.000 2.023 230 E HA -0.157 4.191 4.350 -0.003 0.000 0.196 230 E C 2.386 178.991 176.600 0.008 0.000 1.003 230 E CA 1.115 57.520 56.400 0.007 0.000 0.809 230 E CB -0.421 29.276 29.700 -0.005 0.000 0.755 230 E HN 0.630 nan 8.360 nan 0.000 0.449 231 A N 1.589 124.392 122.820 -0.027 0.000 1.927 231 A HA -0.258 4.060 4.320 -0.003 0.000 0.220 231 A C 2.070 179.656 177.584 0.003 0.000 1.185 231 A CA 1.754 53.794 52.037 0.005 0.000 0.639 231 A CB -0.581 18.433 19.000 0.024 0.000 0.820 231 A HN 0.123 nan 8.150 nan 0.000 0.451 232 R N -1.878 118.556 120.500 -0.110 0.000 2.235 232 R HA 0.125 4.463 4.340 -0.003 0.000 0.213 232 R C 1.336 177.653 176.300 0.028 0.000 1.059 232 R CA 0.668 56.723 56.100 -0.075 0.000 0.997 232 R CB -0.109 30.051 30.300 -0.234 0.000 0.884 232 R HN 0.764 nan 8.270 nan 0.000 0.462 233 G N -1.157 107.673 108.800 0.049 0.000 2.227 233 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.168 233 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.168 233 G C -0.318 174.562 174.900 -0.034 0.000 1.006 233 G CA -0.739 44.357 45.100 -0.006 0.000 0.684 233 G HN 0.136 nan 8.290 nan 0.000 0.489 234 Y N 1.566 121.825 120.300 -0.068 0.000 2.314 234 Y HA 0.492 5.040 4.550 -0.003 0.000 0.334 234 Y C 1.120 176.982 175.900 -0.064 0.000 1.266 234 Y CA 0.357 58.417 58.100 -0.066 0.000 1.391 234 Y CB 0.719 39.133 38.460 -0.076 0.000 1.306 234 Y HN 0.382 nan 8.280 nan 0.000 0.558 235 Q N 1.857 121.716 119.800 0.098 0.000 2.341 235 Q HA 0.571 4.909 4.340 -0.003 0.000 0.268 235 Q C -1.813 174.192 176.000 0.009 0.000 1.013 235 Q CA -0.977 54.844 55.803 0.029 0.000 0.798 235 Q CB 1.388 30.123 28.738 -0.004 0.000 1.253 235 Q HN 0.385 nan 8.270 nan 0.000 0.457 236 L N 2.543 123.748 121.223 -0.031 0.000 2.379 236 L HA 0.614 4.952 4.340 -0.003 0.000 0.269 236 L C -0.412 176.400 176.870 -0.095 0.000 1.084 236 L CA -0.694 54.086 54.840 -0.101 0.000 0.802 236 L CB 1.900 43.881 42.059 -0.131 0.000 1.175 236 L HN 0.603 nan 8.230 nan 0.000 0.448 237 V N 0.377 120.202 119.914 -0.149 0.000 2.737 237 V HA 0.231 4.350 4.120 -0.003 0.000 0.298 237 V C 0.151 176.152 176.094 -0.155 0.000 1.163 237 V CA -0.271 61.976 62.300 -0.088 0.000 0.925 237 V CB 1.897 33.714 31.823 -0.011 0.000 1.037 237 V HN 0.848 nan 8.190 nan 0.000 0.433 238 S N 1.052 116.723 115.700 -0.048 0.000 2.540 238 S HA 0.247 4.715 4.470 -0.003 0.000 0.218 238 S C 0.146 174.904 174.600 0.264 0.000 0.977 238 S CA 0.314 58.509 58.200 -0.007 0.000 0.918 238 S CB -0.063 63.119 63.200 -0.031 0.000 0.806 238 S HN 0.932 nan 8.310 nan 0.000 0.496 239 D N -0.546 120.029 120.400 0.292 0.000 2.652 239 D HA 0.727 5.365 4.640 -0.003 0.000 0.285 239 D C 0.860 177.244 176.300 0.140 0.000 1.173 239 D CA -0.431 53.704 54.000 0.226 0.000 0.981 239 D CB 0.746 41.600 40.800 0.090 0.000 1.440 239 D HN -0.061 nan 8.370 nan 0.000 0.485 240 A N 0.060 122.860 122.820 -0.033 0.000 1.898 240 A HA 0.206 4.524 4.320 -0.003 0.000 0.216 240 A C 2.162 179.733 177.584 -0.021 0.000 1.181 240 A CA 2.215 54.199 52.037 -0.088 0.000 0.620 240 A CB -1.424 17.498 19.000 -0.129 0.000 0.819 240 A HN 0.721 nan 8.150 nan 0.000 0.442 241 A N 0.674 123.491 122.820 -0.004 0.000 1.859 241 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 241 A C 2.509 180.101 177.584 0.013 0.000 1.209 241 A CA 2.974 55.012 52.037 0.002 0.000 0.639 241 A CB -1.281 17.722 19.000 0.006 0.000 0.835 241 A HN 0.920 nan 8.150 nan 0.000 0.450 242 S N -0.326 115.392 115.700 0.031 0.000 2.402 242 S HA -0.119 4.349 4.470 -0.003 0.000 0.229 242 S C 1.761 176.386 174.600 0.042 0.000 1.021 242 S CA 1.318 59.538 58.200 0.033 0.000 0.974 242 S CB -0.593 62.628 63.200 0.035 0.000 0.800 242 S HN 0.477 nan 8.310 nan 0.000 0.484 243 L N 2.807 124.073 121.223 0.072 0.000 2.083 243 L HA 0.018 4.356 4.340 -0.003 0.000 0.209 243 L C 1.790 178.674 176.870 0.023 0.000 1.083 243 L CA 1.669 56.556 54.840 0.078 0.000 0.752 243 L CB -0.993 41.139 42.059 0.122 0.000 0.899 243 L HN 0.236 nan 8.230 nan 0.000 0.433 244 N N -0.756 117.946 118.700 0.004 0.000 2.396 244 N HA -0.104 4.634 4.740 -0.003 0.000 0.180 244 N C 1.775 177.281 175.510 -0.007 0.000 1.028 244 N CA 1.241 54.285 53.050 -0.010 0.000 0.893 244 N CB 0.027 38.504 38.487 -0.017 0.000 0.967 244 N HN 0.581 nan 8.380 nan 0.000 0.440 245 S N 0.043 115.743 115.700 -0.001 0.000 2.489 245 S HA 0.023 4.491 4.470 -0.003 0.000 0.228 245 S C 0.956 175.553 174.600 -0.005 0.000 0.995 245 S CA -0.119 58.080 58.200 -0.002 0.000 0.934 245 S CB -0.334 62.867 63.200 0.001 0.000 0.771 245 S HN -0.096 nan 8.310 nan 0.000 0.522 246 V N 4.057 123.969 119.914 -0.004 0.000 2.409 246 V HA 0.116 4.234 4.120 -0.003 0.000 0.270 246 V C 1.458 177.541 176.094 -0.018 0.000 1.019 246 V CA 0.727 63.021 62.300 -0.010 0.000 1.066 246 V CB -0.161 31.658 31.823 -0.007 0.000 1.021 246 V HN 0.693 nan 8.190 nan 0.000 0.476 247 T N 0.985 115.528 114.554 -0.018 0.000 3.069 247 T HA 0.317 4.665 4.350 -0.003 0.000 0.252 247 T C 0.237 174.921 174.700 -0.026 0.000 1.053 247 T CA -0.211 61.877 62.100 -0.021 0.000 0.964 247 T CB 0.224 69.083 68.868 -0.014 0.000 1.005 247 T HN 0.603 nan 8.240 nan 0.000 0.532 248 E N 0.511 120.693 120.200 -0.029 0.000 2.383 248 E HA 0.770 5.118 4.350 -0.003 0.000 0.275 248 E C -1.322 175.251 176.600 -0.044 0.000 0.918 248 E CA -0.770 55.609 56.400 -0.035 0.000 0.764 248 E CB 2.242 31.924 29.700 -0.030 0.000 1.252 248 E HN 0.231 nan 8.360 nan 0.000 0.449 249 A N 3.038 125.827 122.820 -0.052 0.000 2.626 249 A HA 0.489 4.807 4.320 -0.003 0.000 0.293 249 A C -1.179 176.367 177.584 -0.063 0.000 1.111 249 A CA -0.805 51.195 52.037 -0.062 0.000 0.874 249 A CB -0.058 18.900 19.000 -0.071 0.000 1.451 249 A HN 0.654 nan 8.150 nan 0.000 0.396 250 N N 0.704 119.363 118.700 -0.069 0.000 3.204 250 N HA 0.265 5.003 4.740 -0.003 0.000 0.285 250 N C -0.221 175.236 175.510 -0.088 0.000 1.536 250 N CA -0.806 52.207 53.050 -0.062 0.000 0.832 250 N CB 0.554 39.015 38.487 -0.044 0.000 1.645 250 N HN 0.173 nan 8.380 nan 0.000 0.586 251 Q N -0.338 119.420 119.800 -0.071 0.000 2.170 251 Q HA -0.045 4.293 4.340 -0.003 0.000 0.203 251 Q C 0.338 176.269 176.000 -0.115 0.000 0.976 251 Q CA 1.578 57.327 55.803 -0.089 0.000 0.858 251 Q CB -0.034 28.675 28.738 -0.049 0.000 0.907 251 Q HN 0.506 nan 8.270 nan 0.000 0.433 252 Q N -0.059 119.687 119.800 -0.089 0.000 2.225 252 Q HA 0.203 4.541 4.340 -0.003 0.000 0.259 252 Q C -0.538 175.406 176.000 -0.094 0.000 0.872 252 Q CA 0.078 55.830 55.803 -0.086 0.000 1.042 252 Q CB 0.594 29.304 28.738 -0.046 0.000 1.142 252 Q HN 0.145 nan 8.270 nan 0.000 0.463 253 K N 0.843 121.164 120.400 -0.132 0.000 3.310 253 K HA 0.124 4.442 4.320 -0.003 0.000 0.179 253 K C -2.845 173.663 176.600 -0.153 0.000 1.298 253 K CA -0.613 55.602 56.287 -0.118 0.000 0.711 253 K CB 1.437 33.895 32.500 -0.069 0.000 1.083 253 K HN 0.039 nan 8.250 nan 0.000 0.493 254 P HA 0.071 nan 4.420 nan 0.000 0.272 254 P C -0.689 176.545 177.300 -0.111 0.000 1.223 254 P CA -0.633 62.294 63.100 -0.288 0.000 0.784 254 P CB 0.978 32.257 31.700 -0.702 0.000 0.923 255 L N 3.616 124.824 121.223 -0.026 0.000 2.295 255 L HA 0.504 4.842 4.340 -0.003 0.000 0.285 255 L C -0.863 176.044 176.870 0.061 0.000 1.035 255 L CA -0.658 54.193 54.840 0.017 0.000 0.806 255 L CB 0.725 42.776 42.059 -0.014 0.000 1.214 255 L HN 0.203 nan 8.230 nan 0.000 0.426 256 L N 4.971 126.207 121.223 0.021 0.000 2.427 256 L HA 0.718 5.056 4.340 -0.003 0.000 0.264 256 L C -0.171 176.542 176.870 -0.262 0.000 0.989 256 L CA 0.000 54.787 54.840 -0.089 0.000 0.865 256 L CB 1.426 43.421 42.059 -0.107 0.000 1.209 256 L HN 0.676 nan 8.230 nan 0.000 0.430 257 G N 5.987 114.572 108.800 -0.358 0.000 2.607 257 G HA2 0.473 4.432 3.960 -0.003 0.000 0.332 257 G HA3 0.473 4.432 3.960 -0.003 0.000 0.332 257 G C -0.649 173.554 174.900 -1.161 0.000 1.046 257 G CA -0.395 44.253 45.100 -0.752 0.000 1.099 257 G HN 0.518 nan 8.290 nan 0.000 0.451 258 L N 3.059 123.748 121.223 -0.889 0.000 2.270 258 L HA 0.293 4.632 4.340 -0.003 0.000 0.286 258 L C 0.300 176.823 176.870 -0.578 0.000 1.059 258 L CA -0.706 53.731 54.840 -0.673 0.000 0.839 258 L CB 0.561 42.286 42.059 -0.557 0.000 1.221 258 L HN 0.470 nan 8.230 nan 0.000 0.431 259 F N 1.816 121.723 119.950 -0.072 0.000 2.797 259 F HA 0.382 4.908 4.527 -0.003 0.000 0.302 259 F C 1.131 176.913 175.800 -0.030 0.000 1.130 259 F CA -0.291 57.681 58.000 -0.047 0.000 1.387 259 F CB 0.043 39.020 39.000 -0.038 0.000 1.107 259 F HN 0.462 nan 8.300 nan 0.000 0.577 260 A N -0.567 122.298 122.820 0.075 0.000 2.594 260 A HA 0.364 4.682 4.320 -0.003 0.000 0.296 260 A C 0.086 177.691 177.584 0.035 0.000 1.056 260 A CA -0.714 51.360 52.037 0.063 0.000 0.693 260 A CB 0.393 19.445 19.000 0.085 0.000 1.278 260 A HN -0.025 nan 8.150 nan 0.000 0.408 261 D N 0.894 121.317 120.400 0.037 0.000 2.219 261 D HA 0.033 4.671 4.640 -0.003 0.000 0.205 261 D C 1.284 177.628 176.300 0.073 0.000 0.970 261 D CA 2.145 56.174 54.000 0.049 0.000 0.851 261 D CB 0.257 41.082 40.800 0.042 0.000 0.943 261 D HN 0.705 nan 8.370 nan 0.000 0.488 262 G N 0.005 108.846 108.800 0.067 0.000 3.341 262 G HA2 0.164 4.122 3.960 -0.003 0.000 0.177 262 G HA3 0.164 4.122 3.960 -0.003 0.000 0.177 262 G C -0.019 174.932 174.900 0.086 0.000 1.236 262 G CA -0.428 44.719 45.100 0.079 0.000 0.888 262 G HN -0.058 nan 8.290 nan 0.000 0.644 263 N N 0.804 119.550 118.700 0.078 0.000 2.529 263 N HA 0.292 5.030 4.740 -0.003 0.000 0.278 263 N C 0.358 175.907 175.510 0.065 0.000 1.146 263 N CA -0.053 53.043 53.050 0.076 0.000 0.980 263 N CB 1.326 39.856 38.487 0.071 0.000 1.124 263 N HN 0.302 nan 8.380 nan 0.000 0.458 264 M N 1.537 121.179 119.600 0.068 0.000 2.184 264 M HA 0.145 4.623 4.480 -0.003 0.000 0.296 264 M C -1.841 174.479 176.300 0.034 0.000 1.165 264 M CA -0.863 54.473 55.300 0.060 0.000 1.175 264 M CB -0.326 32.312 32.600 0.064 0.000 1.392 264 M HN 0.211 nan 8.290 nan 0.000 0.457 265 P HA 0.133 nan 4.420 nan 0.000 0.271 265 P C -1.097 176.202 177.300 -0.002 0.000 1.216 265 P CA -0.531 62.578 63.100 0.015 0.000 0.776 265 P CB 0.259 31.968 31.700 0.015 0.000 0.881 266 V N 1.487 121.401 119.914 -0.000 0.000 2.649 266 V HA 0.299 4.417 4.120 -0.003 0.000 0.292 266 V C 1.765 177.848 176.094 -0.018 0.000 1.055 266 V CA -0.443 61.841 62.300 -0.026 0.000 1.023 266 V CB 0.787 32.597 31.823 -0.021 0.000 0.992 266 V HN 0.492 nan 8.190 nan 0.000 0.480 267 R N 2.166 122.616 120.500 -0.085 0.000 2.097 267 R HA -0.067 4.271 4.340 -0.003 0.000 0.236 267 R C 0.266 176.665 176.300 0.164 0.000 1.135 267 R CA 1.894 57.955 56.100 -0.065 0.000 0.934 267 R CB 0.040 30.150 30.300 -0.317 0.000 0.846 267 R HN 0.771 nan 8.270 nan 0.000 0.431 268 W N -0.311 120.986 121.300 -0.005 0.000 2.703 268 W HA 0.508 5.166 4.660 -0.003 0.000 0.359 268 W C -0.244 176.268 176.519 -0.011 0.000 1.168 268 W CA -0.792 56.551 57.345 -0.004 0.000 1.177 268 W CB 0.205 29.659 29.460 -0.009 0.000 1.434 268 W HN -0.012 nan 8.180 nan 0.000 0.618 269 L N 0.424 121.800 121.223 0.255 0.000 2.283 269 L HA 1.015 5.353 4.340 -0.003 0.000 0.259 269 L C 0.326 177.258 176.870 0.103 0.000 1.027 269 L CA -0.993 53.927 54.840 0.133 0.000 0.828 269 L CB 1.958 44.069 42.059 0.086 0.000 1.380 269 L HN 0.569 nan 8.230 nan 0.000 0.425 270 G N 0.307 109.147 108.800 0.066 0.000 2.338 270 G HA2 0.392 4.350 3.960 -0.003 0.000 0.295 270 G HA3 0.392 4.350 3.960 -0.003 0.000 0.295 270 G C -3.220 171.703 174.900 0.038 0.000 1.461 270 G CA -0.550 44.578 45.100 0.047 0.000 0.817 270 G HN 0.315 nan 8.290 nan 0.000 0.556 271 P HA 0.262 nan 4.420 nan 0.000 0.275 271 P C -0.478 176.845 177.300 0.038 0.000 1.227 271 P CA -0.283 62.838 63.100 0.034 0.000 0.781 271 P CB 1.649 33.370 31.700 0.035 0.000 0.906 272 K N 2.069 122.487 120.400 0.030 0.000 2.258 272 K HA 0.344 4.662 4.320 -0.003 0.000 0.264 272 K C 0.015 176.646 176.600 0.052 0.000 1.007 272 K CA -0.477 55.824 56.287 0.022 0.000 0.941 272 K CB 0.559 33.060 32.500 0.001 0.000 0.966 272 K HN 0.563 nan 8.250 nan 0.000 0.480 273 A N 2.461 125.329 122.820 0.080 0.000 2.483 273 A HA 0.210 4.528 4.320 -0.003 0.000 0.238 273 A C 0.023 177.675 177.584 0.114 0.000 1.070 273 A CA 0.154 52.273 52.037 0.136 0.000 0.770 273 A CB -0.027 19.139 19.000 0.277 0.000 1.008 273 A HN 0.858 nan 8.150 nan 0.000 0.497 274 T N -0.929 113.696 114.554 0.117 0.000 2.888 274 T HA 0.499 4.847 4.350 -0.003 0.000 0.288 274 T C -0.511 174.281 174.700 0.153 0.000 1.063 274 T CA -0.540 61.633 62.100 0.121 0.000 1.010 274 T CB 0.675 69.601 68.868 0.097 0.000 1.214 274 T HN 0.569 nan 8.240 nan 0.000 0.533 275 Y N 2.116 122.433 120.300 0.028 0.000 2.544 275 Y HA 0.206 4.754 4.550 -0.003 0.000 0.330 275 Y C 0.865 176.795 175.900 0.050 0.000 1.136 275 Y CA 0.382 58.471 58.100 -0.018 0.000 1.417 275 Y CB -0.692 37.694 38.460 -0.123 0.000 1.229 275 Y HN 0.865 nan 8.280 nan 0.000 0.532 276 H N 2.013 120.759 119.070 -0.539 0.000 2.861 276 H HA -0.184 4.370 4.556 -0.003 0.000 0.289 276 H C 1.540 176.773 175.328 -0.158 0.000 1.176 276 H CA 0.510 56.309 56.048 -0.417 0.000 1.146 276 H CB -1.506 27.949 29.762 -0.512 0.000 1.330 276 H HN 0.885 nan 8.280 nan 0.000 0.379 277 G N 0.456 109.278 108.800 0.037 0.000 2.479 277 G HA2 -0.329 3.630 3.960 -0.003 0.000 0.220 277 G HA3 -0.329 3.630 3.960 -0.003 0.000 0.220 277 G C 1.658 176.576 174.900 0.030 0.000 1.115 277 G CA 1.001 46.130 45.100 0.048 0.000 0.757 277 G HN 0.652 nan 8.290 nan 0.000 0.560 278 N N 0.678 119.384 118.700 0.010 0.000 2.368 278 N HA 0.040 4.778 4.740 -0.003 0.000 0.176 278 N C 1.954 177.450 175.510 -0.023 0.000 1.021 278 N CA 0.685 53.732 53.050 -0.005 0.000 0.888 278 N CB -0.392 38.086 38.487 -0.015 0.000 0.995 278 N HN 0.401 nan 8.380 nan 0.000 0.437 279 I N 0.466 121.006 120.570 -0.050 0.000 2.480 279 I HA -0.054 4.114 4.170 -0.003 0.000 0.251 279 I C 0.882 176.982 176.117 -0.028 0.000 1.124 279 I CA 0.932 62.191 61.300 -0.068 0.000 1.444 279 I CB -0.017 37.885 38.000 -0.162 0.000 1.098 279 I HN -0.073 nan 8.210 nan 0.000 0.428 280 D N 0.634 121.035 120.400 0.002 0.000 2.338 280 D HA 0.094 4.732 4.640 -0.003 0.000 0.208 280 D C 0.520 176.834 176.300 0.023 0.000 0.997 280 D CA 0.666 54.679 54.000 0.022 0.000 0.880 280 D CB 0.348 41.178 40.800 0.051 0.000 0.980 280 D HN 0.260 nan 8.370 nan 0.000 0.509 281 K N 1.060 121.474 120.400 0.023 0.000 2.208 281 K HA 0.523 4.841 4.320 -0.003 0.000 0.247 281 K C -2.608 174.003 176.600 0.019 0.000 0.953 281 K CA -1.781 54.521 56.287 0.025 0.000 0.837 281 K CB 1.551 34.071 32.500 0.033 0.000 1.131 281 K HN -0.218 nan 8.250 nan 0.000 0.431 282 P HA 0.019 nan 4.420 nan 0.000 0.272 282 P C -0.667 176.645 177.300 0.021 0.000 1.230 282 P CA -0.148 62.961 63.100 0.015 0.000 0.788 282 P CB 0.497 32.205 31.700 0.014 0.000 0.949 283 A N 1.299 124.132 122.820 0.021 0.000 2.387 283 A HA 0.382 4.700 4.320 -0.003 0.000 0.251 283 A C -0.107 177.500 177.584 0.038 0.000 1.113 283 A CA 0.064 52.120 52.037 0.032 0.000 0.794 283 A CB -0.093 18.926 19.000 0.030 0.000 1.069 283 A HN 0.355 nan 8.150 nan 0.000 0.506 284 V N -0.959 118.989 119.914 0.056 0.000 3.074 284 V HA 0.694 4.812 4.120 -0.003 0.000 0.314 284 V C -0.204 175.945 176.094 0.090 0.000 1.117 284 V CA -0.436 61.899 62.300 0.057 0.000 1.014 284 V CB 2.374 34.227 31.823 0.050 0.000 1.057 284 V HN 0.946 nan 8.190 nan 0.000 0.438 285 T N 0.804 115.395 114.554 0.062 0.000 2.937 285 T HA 0.289 4.637 4.350 -0.003 0.000 0.297 285 T C -0.484 174.214 174.700 -0.004 0.000 0.991 285 T CA -0.362 61.783 62.100 0.075 0.000 0.990 285 T CB 1.001 69.873 68.868 0.006 0.000 0.991 285 T HN 0.752 nan 8.240 nan 0.000 0.440 286 c N 3.344 121.915 118.600 -0.048 0.000 2.642 286 c HA 0.352 4.920 4.570 -0.003 0.000 0.420 286 c C 1.284 175.208 174.090 -0.276 0.000 1.349 286 c CA -0.381 55.837 56.329 -0.185 0.000 1.821 286 c CB -0.753 41.560 42.510 -0.327 0.000 2.637 286 c HN 0.822 nan 8.230 nan 0.000 0.605 287 T N 5.709 120.188 114.554 -0.125 0.000 2.733 287 T HA 0.284 4.632 4.350 -0.003 0.000 0.294 287 T C -2.375 172.302 174.700 -0.038 0.000 0.956 287 T CA -0.609 61.434 62.100 -0.096 0.000 0.987 287 T CB 0.779 69.635 68.868 -0.019 0.000 0.920 287 T HN 0.450 nan 8.240 nan 0.000 0.470 288 P HA 0.045 nan 4.420 nan 0.000 0.264 288 P C 0.001 177.375 177.300 0.123 0.000 1.193 288 P CA -0.363 62.806 63.100 0.115 0.000 0.763 288 P CB 0.340 32.079 31.700 0.064 0.000 0.810 289 N N 5.164 123.970 118.700 0.175 0.000 2.438 289 N HA 0.017 4.755 4.740 -0.003 0.000 0.267 289 N C -1.542 174.012 175.510 0.073 0.000 1.222 289 N CA -1.615 51.499 53.050 0.107 0.000 0.930 289 N CB 0.158 38.706 38.487 0.102 0.000 1.083 289 N HN 0.206 nan 8.380 nan 0.000 0.476 290 P HA -0.067 nan 4.420 nan 0.000 0.217 290 P C 0.378 177.696 177.300 0.031 0.000 1.150 290 P CA 1.242 64.363 63.100 0.035 0.000 0.832 290 P CB 0.281 31.997 31.700 0.026 0.000 0.787 291 Q N -0.587 119.232 119.800 0.031 0.000 2.373 291 Q HA 0.010 4.348 4.340 -0.003 0.000 0.206 291 Q C 1.946 177.959 176.000 0.023 0.000 0.942 291 Q CA 0.030 55.848 55.803 0.025 0.000 0.953 291 Q CB -0.257 28.495 28.738 0.024 0.000 1.022 291 Q HN 0.367 nan 8.270 nan 0.000 0.502 292 R N 0.218 120.734 120.500 0.026 0.000 2.115 292 R HA -0.005 4.333 4.340 -0.003 0.000 0.226 292 R C 0.026 176.326 176.300 -0.000 0.000 1.100 292 R CA 0.642 56.750 56.100 0.015 0.000 0.980 292 R CB -0.335 29.977 30.300 0.019 0.000 0.875 292 R HN 0.068 nan 8.270 nan 0.000 0.445 293 N N 0.257 118.958 118.700 0.003 0.000 5.180 293 N HA -0.151 4.587 4.740 -0.003 0.000 0.366 293 N C -1.096 174.402 175.510 -0.020 0.000 1.572 293 N CA 0.867 53.913 53.050 -0.006 0.000 2.673 293 N CB -0.655 37.828 38.487 -0.008 0.000 0.511 293 N HN 0.239 nan 8.380 nan 0.000 0.723 294 D N -0.307 120.082 120.400 -0.019 0.000 2.360 294 D HA 0.075 4.713 4.640 -0.003 0.000 0.210 294 D C 1.590 177.866 176.300 -0.040 0.000 1.047 294 D CA 1.017 55.001 54.000 -0.028 0.000 0.854 294 D CB 0.250 41.040 40.800 -0.017 0.000 0.936 294 D HN 0.500 nan 8.370 nan 0.000 0.514 295 S N -1.064 114.616 115.700 -0.034 0.000 2.486 295 S HA 0.072 4.540 4.470 -0.003 0.000 0.220 295 S C 0.752 175.311 174.600 -0.067 0.000 1.011 295 S CA -0.291 57.889 58.200 -0.034 0.000 0.921 295 S CB 0.264 63.460 63.200 -0.007 0.000 0.785 295 S HN -0.099 nan 8.310 nan 0.000 0.517 296 V N 5.417 125.279 119.914 -0.086 0.000 2.364 296 V HA 0.391 4.509 4.120 -0.003 0.000 0.272 296 V C -2.159 173.784 176.094 -0.252 0.000 1.036 296 V CA -2.210 59.997 62.300 -0.156 0.000 0.880 296 V CB 0.800 32.576 31.823 -0.078 0.000 0.991 296 V HN 0.312 nan 8.190 nan 0.000 0.460 297 P HA 0.108 nan 4.420 nan 0.000 0.269 297 P C 0.109 177.230 177.300 -0.299 0.000 1.209 297 P CA 0.079 62.929 63.100 -0.417 0.000 0.776 297 P CB 0.570 31.876 31.700 -0.658 0.000 0.876 298 T N -0.004 114.434 114.554 -0.194 0.000 2.816 298 T HA 0.113 4.461 4.350 -0.003 0.000 0.282 298 T C 1.291 175.909 174.700 -0.136 0.000 0.993 298 T CA -0.785 61.233 62.100 -0.138 0.000 0.994 298 T CB 0.427 69.237 68.868 -0.097 0.000 1.025 298 T HN 0.214 nan 8.240 nan 0.000 0.529 299 L N 1.279 122.437 121.223 -0.109 0.000 2.079 299 L HA 0.079 4.417 4.340 -0.003 0.000 0.210 299 L C 2.669 179.484 176.870 -0.092 0.000 1.081 299 L CA 2.317 57.100 54.840 -0.094 0.000 0.752 299 L CB -1.543 40.459 42.059 -0.094 0.000 0.896 299 L HN 0.918 nan 8.230 nan 0.000 0.433 300 A N -1.240 121.525 122.820 -0.091 0.000 1.898 300 A HA -0.230 4.088 4.320 -0.003 0.000 0.216 300 A C 2.198 179.735 177.584 -0.078 0.000 1.181 300 A CA 1.699 53.689 52.037 -0.079 0.000 0.620 300 A CB -0.512 18.447 19.000 -0.069 0.000 0.819 300 A HN 0.643 nan 8.150 nan 0.000 0.442 301 Q N -0.870 118.876 119.800 -0.090 0.000 2.046 301 Q HA -0.123 4.215 4.340 -0.003 0.000 0.200 301 Q C 2.271 178.212 176.000 -0.098 0.000 0.975 301 Q CA 1.714 57.461 55.803 -0.094 0.000 0.836 301 Q CB -0.296 28.373 28.738 -0.115 0.000 0.896 301 Q HN 0.688 nan 8.270 nan 0.000 0.428 302 M N -0.084 119.449 119.600 -0.111 0.000 2.106 302 M HA -0.193 4.285 4.480 -0.003 0.000 0.259 302 M C 2.200 178.458 176.300 -0.070 0.000 1.068 302 M CA 1.530 56.784 55.300 -0.076 0.000 1.100 302 M CB -0.646 31.927 32.600 -0.045 0.000 1.351 302 M HN 0.226 nan 8.290 nan 0.000 0.404 303 T N -0.133 114.374 114.554 -0.079 0.000 2.720 303 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 303 T C 1.365 175.997 174.700 -0.113 0.000 1.037 303 T CA 1.778 63.824 62.100 -0.090 0.000 1.144 303 T CB -0.407 68.413 68.868 -0.080 0.000 0.864 303 T HN 0.339 nan 8.240 nan 0.000 0.444 304 D N 0.616 120.959 120.400 -0.095 0.000 2.117 304 D HA -0.074 4.564 4.640 -0.003 0.000 0.197 304 D C 2.234 178.463 176.300 -0.118 0.000 0.987 304 D CA 0.877 54.820 54.000 -0.095 0.000 0.829 304 D CB 0.062 40.824 40.800 -0.064 0.000 0.961 304 D HN 0.135 nan 8.370 nan 0.000 0.460 305 K N 0.617 120.955 120.400 -0.102 0.000 2.001 305 K HA 0.001 4.319 4.320 -0.003 0.000 0.208 305 K C 2.156 178.670 176.600 -0.143 0.000 1.048 305 K CA 1.083 57.311 56.287 -0.098 0.000 0.932 305 K CB -1.058 31.405 32.500 -0.061 0.000 0.715 305 K HN 0.125 nan 8.250 nan 0.000 0.437 306 A N 2.156 124.886 122.820 -0.150 0.000 1.884 306 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 306 A C 2.395 179.760 177.584 -0.365 0.000 1.197 306 A CA 1.976 53.889 52.037 -0.207 0.000 0.637 306 A CB -0.901 17.998 19.000 -0.169 0.000 0.827 306 A HN 0.264 nan 8.150 nan 0.000 0.450 307 I N -0.705 119.621 120.570 -0.408 0.000 2.208 307 I HA -0.284 3.885 4.170 -0.003 0.000 0.245 307 I C 2.605 178.372 176.117 -0.583 0.000 1.097 307 I CA 1.867 62.773 61.300 -0.656 0.000 1.363 307 I CB -0.555 37.068 38.000 -0.629 0.000 1.051 307 I HN 0.605 nan 8.210 nan 0.000 0.413 308 E N 1.792 121.791 120.200 -0.334 0.000 2.023 308 E HA -0.237 4.111 4.350 -0.003 0.000 0.196 308 E C 2.399 178.878 176.600 -0.202 0.000 1.003 308 E CA 1.541 57.819 56.400 -0.204 0.000 0.809 308 E CB -0.115 29.515 29.700 -0.117 0.000 0.755 308 E HN 0.435 nan 8.360 nan 0.000 0.449 309 L N 0.709 121.811 121.223 -0.201 0.000 2.012 309 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 309 L C 2.721 179.455 176.870 -0.226 0.000 1.073 309 L CA 0.949 55.687 54.840 -0.169 0.000 0.748 309 L CB -0.396 41.579 42.059 -0.140 0.000 0.891 309 L HN 0.282 nan 8.230 nan 0.000 0.431 310 L N -0.339 120.644 121.223 -0.400 0.000 2.275 310 L HA -0.129 4.209 4.340 -0.003 0.000 0.215 310 L C 2.527 179.118 176.870 -0.464 0.000 1.119 310 L CA 1.170 55.682 54.840 -0.547 0.000 0.790 310 L CB -0.455 40.965 42.059 -1.064 0.000 0.919 310 L HN 0.409 nan 8.230 nan 0.000 0.443 311 S N -1.774 113.709 115.700 -0.362 0.000 2.528 311 S HA 0.008 4.476 4.470 -0.003 0.000 0.219 311 S C 1.671 176.318 174.600 0.079 0.000 0.985 311 S CA -0.093 58.108 58.200 0.003 0.000 0.914 311 S CB -0.019 63.231 63.200 0.084 0.000 0.776 311 S HN 0.270 nan 8.310 nan 0.000 0.526 312 K N 2.303 122.705 120.400 0.004 0.000 2.362 312 K HA 0.079 4.397 4.320 -0.003 0.000 0.200 312 K C 0.594 177.223 176.600 0.049 0.000 1.046 312 K CA 0.144 56.447 56.287 0.027 0.000 0.952 312 K CB -0.583 31.914 32.500 -0.005 0.000 0.753 312 K HN 0.456 nan 8.250 nan 0.000 0.466 313 N N 2.472 121.211 118.700 0.065 0.000 2.420 313 N HA -0.060 4.678 4.740 -0.003 0.000 0.262 313 N C 0.575 176.152 175.510 0.111 0.000 1.144 313 N CA 0.287 53.387 53.050 0.084 0.000 0.952 313 N CB 0.925 39.472 38.487 0.100 0.000 1.081 313 N HN -0.008 nan 8.380 nan 0.000 0.480 314 E N 2.696 122.945 120.200 0.081 0.000 2.204 314 E HA -0.155 4.194 4.350 -0.003 0.000 0.195 314 E C 1.012 177.659 176.600 0.079 0.000 0.990 314 E CA 0.816 57.262 56.400 0.077 0.000 0.821 314 E CB 0.267 29.999 29.700 0.053 0.000 0.750 314 E HN 0.534 nan 8.360 nan 0.000 0.477 315 K N 0.216 120.664 120.400 0.079 0.000 2.217 315 K HA -0.033 4.285 4.320 -0.003 0.000 0.202 315 K C 0.878 177.528 176.600 0.084 0.000 1.051 315 K CA 0.936 57.266 56.287 0.071 0.000 0.952 315 K CB 0.090 32.628 32.500 0.063 0.000 0.736 315 K HN 0.229 nan 8.250 nan 0.000 0.453 316 G N -0.126 108.752 108.800 0.130 0.000 2.353 316 G HA2 0.066 4.024 3.960 -0.003 0.000 0.615 316 G HA3 0.066 4.024 3.960 -0.003 0.000 0.615 316 G C -1.108 173.936 174.900 0.241 0.000 1.280 316 G CA -0.441 44.739 45.100 0.133 0.000 1.000 316 G HN 0.200 nan 8.290 nan 0.000 0.516 317 F N -2.120 117.888 119.950 0.098 0.000 2.686 317 F HA 0.871 5.396 4.527 -0.003 0.000 0.311 317 F C -1.584 174.311 175.800 0.157 0.000 1.128 317 F CA -2.172 55.889 58.000 0.102 0.000 0.946 317 F CB 1.604 40.630 39.000 0.044 0.000 1.336 317 F HN 0.975 nan 8.300 nan 0.000 0.457 318 F N 3.863 124.000 119.950 0.311 0.000 2.507 318 F HA 0.791 5.316 4.527 -0.003 0.000 0.328 318 F C -2.111 173.857 175.800 0.279 0.000 1.136 318 F CA -1.064 57.049 58.000 0.188 0.000 0.930 318 F CB 1.661 40.721 39.000 0.100 0.000 1.166 318 F HN 0.744 nan 8.300 nan 0.000 0.436 319 L N 5.425 126.376 121.223 -0.454 0.000 2.370 319 L HA 0.592 4.930 4.340 -0.003 0.000 0.266 319 L C -1.525 174.997 176.870 -0.581 0.000 1.002 319 L CA -0.372 54.282 54.840 -0.310 0.000 0.818 319 L CB 2.173 44.226 42.059 -0.010 0.000 1.325 319 L HN 0.734 nan 8.230 nan 0.000 0.418 320 Q N 2.941 122.573 119.800 -0.280 0.000 2.310 320 Q HA 0.719 5.057 4.340 -0.003 0.000 0.270 320 Q C -2.097 173.860 176.000 -0.071 0.000 1.025 320 Q CA -0.680 55.027 55.803 -0.160 0.000 0.772 320 Q CB 2.033 30.799 28.738 0.046 0.000 1.253 320 Q HN 0.594 nan 8.270 nan 0.000 0.450 321 V N 3.451 123.314 119.914 -0.084 0.000 2.448 321 V HA 0.446 4.564 4.120 -0.003 0.000 0.295 321 V C -0.695 175.365 176.094 -0.057 0.000 1.025 321 V CA -0.716 61.547 62.300 -0.062 0.000 0.859 321 V CB 1.567 33.341 31.823 -0.081 0.000 0.988 321 V HN 0.853 nan 8.190 nan 0.000 0.431 322 E N 3.318 123.502 120.200 -0.026 0.000 2.187 322 E HA 0.660 5.008 4.350 -0.003 0.000 0.268 322 E C 0.057 176.635 176.600 -0.036 0.000 0.896 322 E CA -0.513 55.875 56.400 -0.021 0.000 0.766 322 E CB 1.925 31.646 29.700 0.036 0.000 1.142 322 E HN 0.757 nan 8.360 nan 0.000 0.408 323 G N 3.093 111.856 108.800 -0.062 0.000 2.696 323 G HA2 0.455 4.413 3.960 -0.003 0.000 0.329 323 G HA3 0.455 4.413 3.960 -0.003 0.000 0.329 323 G C 0.513 175.385 174.900 -0.046 0.000 0.973 323 G CA 0.033 45.087 45.100 -0.077 0.000 1.257 323 G HN 0.688 nan 8.290 nan 0.000 0.456 324 A N 2.324 125.135 122.820 -0.015 0.000 1.840 324 A HA 0.037 4.355 4.320 -0.003 0.000 0.214 324 A C 2.413 180.010 177.584 0.021 0.000 1.198 324 A CA 1.695 53.744 52.037 0.020 0.000 0.608 324 A CB -0.316 18.710 19.000 0.044 0.000 0.839 324 A HN 0.493 nan 8.150 nan 0.000 0.443 325 S N -0.072 115.629 115.700 0.000 0.000 2.603 325 S HA 0.093 4.561 4.470 -0.003 0.000 0.229 325 S C 1.433 176.016 174.600 -0.028 0.000 0.972 325 S CA 0.299 58.500 58.200 0.001 0.000 0.935 325 S CB -0.535 62.664 63.200 -0.002 0.000 0.769 325 S HN 0.485 nan 8.310 nan 0.000 0.536 326 I N 1.477 122.016 120.570 -0.051 0.000 2.226 326 I HA -0.195 3.974 4.170 -0.003 0.000 0.245 326 I C 2.539 178.610 176.117 -0.078 0.000 1.100 326 I CA 1.339 62.593 61.300 -0.078 0.000 1.374 326 I CB -0.236 37.710 38.000 -0.091 0.000 1.057 326 I HN 0.345 nan 8.210 nan 0.000 0.413 327 D N 1.302 121.692 120.400 -0.016 0.000 2.144 327 D HA -0.183 4.455 4.640 -0.003 0.000 0.200 327 D C 2.008 178.316 176.300 0.013 0.000 0.978 327 D CA 1.240 55.268 54.000 0.046 0.000 0.833 327 D CB 0.204 41.085 40.800 0.135 0.000 0.961 327 D HN 0.334 nan 8.370 nan 0.000 0.470 328 K N -0.203 120.256 120.400 0.098 0.000 2.097 328 K HA -0.081 4.237 4.320 -0.003 0.000 0.205 328 K C 2.265 178.909 176.600 0.073 0.000 1.050 328 K CA 0.723 57.110 56.287 0.167 0.000 0.938 328 K CB 0.076 32.656 32.500 0.133 0.000 0.718 328 K HN 0.078 nan 8.250 nan 0.000 0.442 329 Q N 0.702 120.493 119.800 -0.016 0.000 2.331 329 Q HA -0.077 4.261 4.340 -0.003 0.000 0.203 329 Q C 1.487 177.403 176.000 -0.140 0.000 0.944 329 Q CA 1.021 56.790 55.803 -0.056 0.000 0.892 329 Q CB 0.025 28.732 28.738 -0.052 0.000 0.983 329 Q HN 0.306 nan 8.270 nan 0.000 0.482 330 D N -0.213 120.045 120.400 -0.236 0.000 2.162 330 D HA -0.135 4.503 4.640 -0.003 0.000 0.203 330 D C 1.571 177.614 176.300 -0.427 0.000 0.967 330 D CA 0.765 54.507 54.000 -0.431 0.000 0.840 330 D CB 0.324 40.593 40.800 -0.886 0.000 0.972 330 D HN 0.234 nan 8.370 nan 0.000 0.482 331 H N 0.335 119.300 119.070 -0.174 0.000 2.353 331 H HA 0.037 4.591 4.556 -0.003 0.000 0.300 331 H C 1.759 177.025 175.328 -0.105 0.000 1.090 331 H CA 1.328 57.396 56.048 0.035 0.000 1.327 331 H CB -0.374 29.477 29.762 0.150 0.000 1.383 331 H HN 0.137 nan 8.280 nan 0.000 0.508 332 A N 0.500 123.321 122.820 0.002 0.000 2.248 332 A HA 0.274 4.593 4.320 -0.003 0.000 0.210 332 A C 1.615 179.059 177.584 -0.232 0.000 1.174 332 A CA 0.963 52.954 52.037 -0.076 0.000 0.750 332 A CB -0.625 18.353 19.000 -0.037 0.000 0.780 332 A HN 0.485 nan 8.150 nan 0.000 0.478 333 A N -0.345 122.164 122.820 -0.518 0.000 2.783 333 A HA -0.204 4.114 4.320 -0.003 0.000 0.292 333 A C 0.344 177.627 177.584 -0.501 0.000 1.495 333 A CA 0.968 52.337 52.037 -1.114 0.000 0.787 333 A CB -2.331 16.216 19.000 -0.754 0.000 1.017 333 A HN 0.727 nan 8.150 nan 0.000 0.516 334 N N -0.588 117.965 118.700 -0.244 0.000 2.706 334 N HA 0.387 5.125 4.740 -0.003 0.000 0.240 334 N C -1.683 173.851 175.510 0.041 0.000 1.039 334 N CA -1.736 51.289 53.050 -0.041 0.000 0.888 334 N CB 1.107 39.575 38.487 -0.031 0.000 1.128 334 N HN 0.048 nan 8.380 nan 0.000 0.512 335 P HA -0.169 nan 4.420 nan 0.000 0.216 335 P C 1.381 178.700 177.300 0.032 0.000 1.167 335 P CA 1.367 64.544 63.100 0.128 0.000 0.914 335 P CB 0.299 32.065 31.700 0.110 0.000 0.793 336 c N -1.245 117.369 118.600 0.023 0.000 2.401 336 c HA -0.119 4.449 4.570 -0.003 0.000 0.276 336 c C 2.933 177.089 174.090 0.109 0.000 1.233 336 c CA 1.762 58.131 56.329 0.067 0.000 1.753 336 c CB -2.054 40.511 42.510 0.092 0.000 2.029 336 c HN 0.368 nan 8.230 nan 0.000 0.478 337 G N -1.073 107.755 108.800 0.048 0.000 2.394 337 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.215 337 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.215 337 G C 1.515 176.368 174.900 -0.078 0.000 1.165 337 G CA 0.862 45.958 45.100 -0.007 0.000 0.784 337 G HN 0.707 nan 8.290 nan 0.000 0.535 338 Q N 0.079 119.847 119.800 -0.054 0.000 2.030 338 Q HA -0.109 4.229 4.340 -0.003 0.000 0.204 338 Q C 2.492 178.424 176.000 -0.113 0.000 0.986 338 Q CA 1.460 57.220 55.803 -0.072 0.000 0.843 338 Q CB -0.309 28.416 28.738 -0.021 0.000 0.904 338 Q HN 0.491 nan 8.270 nan 0.000 0.420 339 I N 0.781 121.291 120.570 -0.100 0.000 2.163 339 I HA -0.233 3.935 4.170 -0.003 0.000 0.243 339 I C 2.409 178.295 176.117 -0.386 0.000 1.085 339 I CA 1.278 62.501 61.300 -0.128 0.000 1.347 339 I CB -0.701 37.263 38.000 -0.061 0.000 1.044 339 I HN 0.477 nan 8.210 nan 0.000 0.408 340 G N 0.235 108.630 108.800 -0.675 0.000 2.432 340 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.219 340 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.219 340 G C 1.482 175.968 174.900 -0.691 0.000 1.135 340 G CA 0.461 44.775 45.100 -1.310 0.000 0.767 340 G HN 0.296 nan 8.290 nan 0.000 0.550 341 E N 0.643 120.601 120.200 -0.403 0.000 2.208 341 E HA -0.047 4.301 4.350 -0.003 0.000 0.193 341 E C 2.622 179.069 176.600 -0.256 0.000 0.988 341 E CA 1.038 57.274 56.400 -0.273 0.000 0.828 341 E CB -0.777 28.816 29.700 -0.179 0.000 0.763 341 E HN 0.348 nan 8.360 nan 0.000 0.478 342 T N 0.623 115.029 114.554 -0.247 0.000 2.995 342 T HA -0.010 4.338 4.350 -0.003 0.000 0.269 342 T C 2.038 176.539 174.700 -0.331 0.000 1.091 342 T CA 0.546 62.503 62.100 -0.238 0.000 1.128 342 T CB 0.081 68.872 68.868 -0.129 0.000 0.891 342 T HN -0.031 nan 8.240 nan 0.000 0.492 343 V N 1.615 121.359 119.914 -0.283 0.000 2.446 343 V HA -0.073 4.045 4.120 -0.003 0.000 0.244 343 V C 2.452 178.404 176.094 -0.237 0.000 1.039 343 V CA 1.451 63.625 62.300 -0.210 0.000 1.045 343 V CB -0.396 31.352 31.823 -0.125 0.000 0.681 343 V HN 0.393 nan 8.190 nan 0.000 0.459 344 D N 0.265 120.509 120.400 -0.259 0.000 2.123 344 D HA -0.200 4.438 4.640 -0.003 0.000 0.196 344 D C 1.961 178.147 176.300 -0.190 0.000 0.992 344 D CA 1.393 55.273 54.000 -0.201 0.000 0.833 344 D CB -0.133 40.545 40.800 -0.203 0.000 0.954 344 D HN 0.262 nan 8.370 nan 0.000 0.455 345 L N 0.739 121.826 121.223 -0.227 0.000 2.017 345 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 345 L C 1.864 178.582 176.870 -0.255 0.000 1.073 345 L CA 2.146 56.852 54.840 -0.222 0.000 0.745 345 L CB -1.152 40.765 42.059 -0.236 0.000 0.894 345 L HN 0.049 nan 8.230 nan 0.000 0.432 346 D N -0.687 119.494 120.400 -0.364 0.000 2.170 346 D HA -0.287 4.351 4.640 -0.003 0.000 0.193 346 D C 1.983 178.153 176.300 -0.217 0.000 1.004 346 D CA 1.912 55.670 54.000 -0.404 0.000 0.860 346 D CB -0.008 40.426 40.800 -0.610 0.000 0.931 346 D HN 0.544 nan 8.370 nan 0.000 0.448 347 E N -0.523 119.582 120.200 -0.159 0.000 2.051 347 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 347 E C 2.164 178.708 176.600 -0.093 0.000 0.991 347 E CA 1.137 57.480 56.400 -0.095 0.000 0.799 347 E CB -0.231 29.425 29.700 -0.073 0.000 0.748 347 E HN 0.419 nan 8.360 nan 0.000 0.449 348 A N 0.557 123.311 122.820 -0.111 0.000 1.902 348 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 348 A C 2.456 179.985 177.584 -0.092 0.000 1.181 348 A CA 1.274 53.254 52.037 -0.097 0.000 0.623 348 A CB -0.662 18.275 19.000 -0.106 0.000 0.818 348 A HN 0.144 nan 8.150 nan 0.000 0.443 349 V N 0.093 119.935 119.914 -0.121 0.000 2.490 349 V HA -0.329 3.789 4.120 -0.003 0.000 0.250 349 V C 2.607 178.648 176.094 -0.088 0.000 1.061 349 V CA 2.204 64.435 62.300 -0.114 0.000 1.064 349 V CB -0.975 30.753 31.823 -0.158 0.000 0.670 349 V HN 0.627 nan 8.190 nan 0.000 0.461 350 Q N -0.375 119.373 119.800 -0.087 0.000 2.020 350 Q HA -0.238 4.100 4.340 -0.003 0.000 0.202 350 Q C 2.563 178.546 176.000 -0.030 0.000 0.982 350 Q CA 1.635 57.403 55.803 -0.059 0.000 0.838 350 Q CB -0.242 28.469 28.738 -0.046 0.000 0.899 350 Q HN 0.408 nan 8.270 nan 0.000 0.423 351 R N 0.601 121.087 120.500 -0.024 0.000 2.103 351 R HA -0.143 4.195 4.340 -0.003 0.000 0.242 351 R C 2.054 178.381 176.300 0.044 0.000 1.142 351 R CA 1.577 57.679 56.100 0.004 0.000 0.960 351 R CB -0.992 29.298 30.300 -0.018 0.000 0.858 351 R HN 0.348 nan 8.270 nan 0.000 0.439 352 A N 0.211 123.046 122.820 0.024 0.000 1.858 352 A HA -0.108 4.210 4.320 -0.003 0.000 0.216 352 A C 2.213 179.862 177.584 0.108 0.000 1.190 352 A CA 1.268 53.349 52.037 0.073 0.000 0.617 352 A CB -0.666 18.347 19.000 0.021 0.000 0.827 352 A HN 0.255 nan 8.150 nan 0.000 0.443 353 L N -0.695 120.536 121.223 0.013 0.000 2.131 353 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 353 L C 2.658 179.504 176.870 -0.040 0.000 1.092 353 L CA 1.535 56.333 54.840 -0.069 0.000 0.759 353 L CB -0.369 41.591 42.059 -0.165 0.000 0.903 353 L HN 0.605 nan 8.230 nan 0.000 0.435 354 E N 0.232 120.441 120.200 0.016 0.000 2.005 354 E HA -0.302 4.046 4.350 -0.003 0.000 0.198 354 E C 2.136 178.788 176.600 0.087 0.000 1.010 354 E CA 1.921 58.344 56.400 0.037 0.000 0.825 354 E CB -0.245 29.488 29.700 0.055 0.000 0.769 354 E HN 0.344 nan 8.360 nan 0.000 0.456 355 F N 1.368 121.331 119.950 0.020 0.000 2.091 355 F HA -0.273 4.252 4.527 -0.003 0.000 0.299 355 F C 2.092 177.935 175.800 0.072 0.000 1.103 355 F CA 2.051 60.082 58.000 0.052 0.000 1.228 355 F CB -0.695 38.351 39.000 0.078 0.000 0.984 355 F HN 0.126 nan 8.300 nan 0.000 0.477 356 A N 0.861 123.750 122.820 0.116 0.000 1.849 356 A HA -0.341 3.978 4.320 -0.003 0.000 0.217 356 A C 2.170 179.788 177.584 0.056 0.000 1.202 356 A CA 2.675 54.759 52.037 0.079 0.000 0.629 356 A CB -1.205 17.950 19.000 0.258 0.000 0.834 356 A HN 0.535 nan 8.150 nan 0.000 0.447 357 K N 0.147 120.592 120.400 0.075 0.000 2.089 357 K HA -0.196 4.122 4.320 -0.003 0.000 0.210 357 K C 1.810 178.414 176.600 0.006 0.000 1.048 357 K CA 2.380 58.711 56.287 0.073 0.000 0.926 357 K CB -0.303 32.151 32.500 -0.075 0.000 0.714 357 K HN 0.508 nan 8.250 nan 0.000 0.448 358 K N 0.152 120.507 120.400 -0.075 0.000 2.044 358 K HA -0.074 4.244 4.320 -0.003 0.000 0.204 358 K C 2.231 178.724 176.600 -0.177 0.000 1.049 358 K CA 1.134 57.357 56.287 -0.107 0.000 0.945 358 K CB -0.160 32.277 32.500 -0.105 0.000 0.724 358 K HN 0.240 nan 8.250 nan 0.000 0.440 359 E N 0.344 120.332 120.200 -0.354 0.000 2.085 359 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 359 E C 1.196 177.681 176.600 -0.193 0.000 0.994 359 E CA 1.669 57.828 56.400 -0.402 0.000 0.801 359 E CB -0.010 29.230 29.700 -0.767 0.000 0.743 359 E HN 0.486 nan 8.360 nan 0.000 0.453 360 G N 0.588 109.311 108.800 -0.130 0.000 2.176 360 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.253 360 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.253 360 G C 0.528 175.372 174.900 -0.093 0.000 0.979 360 G CA 0.465 45.516 45.100 -0.081 0.000 0.641 360 G HN 0.363 nan 8.290 nan 0.000 0.530 361 N N -0.088 118.554 118.700 -0.098 0.000 2.286 361 N HA 0.103 4.841 4.740 -0.003 0.000 0.245 361 N C -0.605 174.860 175.510 -0.076 0.000 1.363 361 N CA 0.149 53.148 53.050 -0.086 0.000 0.822 361 N CB 1.085 39.535 38.487 -0.062 0.000 1.345 361 N HN 0.237 nan 8.380 nan 0.000 0.494 362 T N 1.766 116.282 114.554 -0.062 0.000 2.758 362 T HA 0.287 4.635 4.350 -0.003 0.000 0.285 362 T C -0.168 174.524 174.700 -0.012 0.000 0.981 362 T CA -0.385 61.702 62.100 -0.023 0.000 0.965 362 T CB 1.689 70.609 68.868 0.086 0.000 0.927 362 T HN 0.019 nan 8.240 nan 0.000 0.448 363 L N 6.072 127.279 121.223 -0.026 0.000 2.278 363 L HA 0.512 4.851 4.340 -0.003 0.000 0.287 363 L C -0.686 176.200 176.870 0.027 0.000 1.072 363 L CA -0.174 54.658 54.840 -0.013 0.000 0.819 363 L CB 0.328 42.388 42.059 0.002 0.000 1.176 363 L HN 0.392 nan 8.230 nan 0.000 0.435 364 V N 7.389 127.355 119.914 0.088 0.000 2.394 364 V HA 0.473 4.591 4.120 -0.003 0.000 0.282 364 V C 0.192 176.306 176.094 0.033 0.000 1.031 364 V CA -0.345 62.002 62.300 0.078 0.000 0.881 364 V CB 1.439 33.351 31.823 0.147 0.000 0.982 364 V HN 0.645 nan 8.190 nan 0.000 0.451 365 I N 5.147 125.698 120.570 -0.032 0.000 2.465 365 I HA 0.531 4.699 4.170 -0.003 0.000 0.291 365 I C -0.854 175.188 176.117 -0.124 0.000 1.014 365 I CA -0.800 60.456 61.300 -0.073 0.000 1.093 365 I CB 2.272 40.221 38.000 -0.086 0.000 1.267 365 I HN 0.240 nan 8.210 nan 0.000 0.431 366 V N 5.062 124.893 119.914 -0.138 0.000 2.409 366 V HA 0.603 4.721 4.120 -0.003 0.000 0.290 366 V C -0.156 175.812 176.094 -0.209 0.000 1.017 366 V CA -0.169 62.029 62.300 -0.170 0.000 0.841 366 V CB 1.605 33.340 31.823 -0.146 0.000 1.003 366 V HN 0.889 nan 8.190 nan 0.000 0.426 367 T N 3.057 117.462 114.554 -0.249 0.000 2.645 367 T HA 0.870 5.218 4.350 -0.003 0.000 0.300 367 T C -1.247 173.313 174.700 -0.233 0.000 1.210 367 T CA 0.338 62.280 62.100 -0.264 0.000 1.034 367 T CB 1.985 70.621 68.868 -0.386 0.000 1.537 367 T HN 0.948 nan 8.240 nan 0.000 0.492 368 A N 0.408 123.123 122.820 -0.175 0.000 2.430 368 A HA 0.668 4.986 4.320 -0.003 0.000 0.300 368 A C 0.412 177.930 177.584 -0.111 0.000 1.124 368 A CA -0.108 51.823 52.037 -0.177 0.000 0.766 368 A CB 1.221 20.105 19.000 -0.192 0.000 1.328 368 A HN 0.865 nan 8.150 nan 0.000 0.424 369 D N -0.477 119.833 120.400 -0.150 0.000 2.234 369 D HA 0.118 4.756 4.640 -0.003 0.000 0.205 369 D C 0.444 176.585 176.300 -0.264 0.000 0.962 369 D CA 1.890 55.912 54.000 0.037 0.000 0.855 369 D CB -0.313 40.666 40.800 0.298 0.000 0.951 369 D HN 0.829 nan 8.370 nan 0.000 0.500 370 H N -3.082 115.747 119.070 -0.401 0.000 2.935 370 H HA 0.684 5.238 4.556 -0.003 0.000 0.297 370 H C -1.294 173.864 175.328 -0.284 0.000 1.423 370 H CA -0.893 54.739 56.048 -0.694 0.000 1.161 370 H CB 0.601 30.134 29.762 -0.382 0.000 1.841 370 H HN 0.068 nan 8.280 nan 0.000 0.506 371 A N 0.752 123.600 122.820 0.046 0.000 2.296 371 A HA 0.479 4.797 4.320 -0.003 0.000 0.264 371 A C -0.386 177.319 177.584 0.201 0.000 1.097 371 A CA -0.094 52.022 52.037 0.131 0.000 0.811 371 A CB 0.293 19.431 19.000 0.230 0.000 1.072 371 A HN 0.767 nan 8.150 nan 0.000 0.495 372 H N -1.559 117.583 119.070 0.121 0.000 3.196 372 H HA 0.652 5.206 4.556 -0.003 0.000 0.303 372 H C 1.235 176.667 175.328 0.174 0.000 1.605 372 H CA 0.172 56.313 56.048 0.155 0.000 1.351 372 H CB 1.683 31.487 29.762 0.069 0.000 1.860 372 H HN 0.599 nan 8.280 nan 0.000 0.697 373 A N 0.303 123.478 122.820 0.592 0.000 1.854 373 A HA -0.024 4.294 4.320 -0.003 0.000 0.214 373 A C 0.950 178.667 177.584 0.220 0.000 1.192 373 A CA 1.053 53.330 52.037 0.400 0.000 0.611 373 A CB -0.994 18.307 19.000 0.501 0.000 0.832 373 A HN 0.649 nan 8.150 nan 0.000 0.442 374 S N -0.281 115.511 115.700 0.153 0.000 2.593 374 S HA 0.155 4.624 4.470 -0.003 0.000 0.303 374 S C -0.243 174.295 174.600 -0.104 0.000 1.267 374 S CA 0.324 58.416 58.200 -0.179 0.000 1.047 374 S CB 0.194 63.315 63.200 -0.132 0.000 0.777 374 S HN 0.561 nan 8.310 nan 0.000 0.498 375 Q N 1.405 121.097 119.800 -0.181 0.000 2.353 375 Q HA 0.456 4.795 4.340 -0.003 0.000 0.275 375 Q C -1.194 174.750 176.000 -0.093 0.000 1.029 375 Q CA -0.537 55.217 55.803 -0.082 0.000 0.848 375 Q CB 2.013 30.726 28.738 -0.041 0.000 1.390 375 Q HN 0.813 nan 8.270 nan 0.000 0.401 376 I N 3.344 123.887 120.570 -0.045 0.000 2.301 376 I HA 0.253 4.421 4.170 -0.003 0.000 0.292 376 I C 0.191 176.295 176.117 -0.022 0.000 1.046 376 I CA -0.580 60.701 61.300 -0.033 0.000 1.282 376 I CB 0.648 38.642 38.000 -0.010 0.000 1.409 376 I HN 0.304 nan 8.210 nan 0.000 0.484 377 V N 3.781 123.679 119.914 -0.027 0.000 2.994 377 V HA 0.826 4.944 4.120 -0.003 0.000 0.318 377 V C 0.452 176.539 176.094 -0.013 0.000 1.085 377 V CA -0.890 61.399 62.300 -0.017 0.000 0.998 377 V CB 1.641 33.453 31.823 -0.019 0.000 1.063 377 V HN 0.729 nan 8.190 nan 0.000 0.447 378 A N 3.203 126.016 122.820 -0.011 0.000 2.498 378 A HA 0.448 4.766 4.320 -0.003 0.000 0.239 378 A C -0.797 176.777 177.584 -0.016 0.000 1.068 378 A CA -0.474 51.556 52.037 -0.012 0.000 0.766 378 A CB -0.384 18.609 19.000 -0.012 0.000 1.003 378 A HN 0.903 nan 8.150 nan 0.000 0.497 379 P HA -0.173 nan 4.420 nan 0.000 0.223 379 P C 0.308 177.590 177.300 -0.029 0.000 1.144 379 P CA 1.595 64.685 63.100 -0.016 0.000 0.783 379 P CB 0.057 31.750 31.700 -0.011 0.000 0.771 380 D N -1.583 118.798 120.400 -0.033 0.000 2.363 380 D HA 0.007 4.645 4.640 -0.003 0.000 0.214 380 D C -0.108 176.155 176.300 -0.061 0.000 1.093 380 D CA -0.020 53.952 54.000 -0.047 0.000 0.837 380 D CB -0.949 39.828 40.800 -0.038 0.000 0.948 380 D HN -0.039 nan 8.370 nan 0.000 0.507 381 T N 0.983 115.506 114.554 -0.051 0.000 2.888 381 T HA 0.121 4.470 4.350 -0.003 0.000 0.301 381 T C 0.144 174.794 174.700 -0.083 0.000 1.001 381 T CA -0.059 62.011 62.100 -0.049 0.000 1.147 381 T CB 1.187 70.040 68.868 -0.025 0.000 0.931 381 T HN -0.048 nan 8.240 nan 0.000 0.541 382 K N 2.406 122.754 120.400 -0.086 0.000 2.299 382 K HA 0.575 4.893 4.320 -0.003 0.000 0.268 382 K C -0.313 176.300 176.600 0.022 0.000 1.075 382 K CA -0.213 55.998 56.287 -0.127 0.000 0.936 382 K CB 0.567 32.979 32.500 -0.147 0.000 1.228 382 K HN 0.742 nan 8.250 nan 0.000 0.454 383 A N 3.992 126.856 122.820 0.074 0.000 2.330 383 A HA 0.550 4.868 4.320 -0.003 0.000 0.329 383 A C -1.904 175.814 177.584 0.224 0.000 1.135 383 A CA -1.515 50.596 52.037 0.122 0.000 0.817 383 A CB 0.612 19.664 19.000 0.086 0.000 1.269 383 A HN 0.541 nan 8.150 nan 0.000 0.469 384 P HA 0.046 nan 4.420 nan 0.000 0.221 384 P C 0.960 178.411 177.300 0.251 0.000 1.150 384 P CA 1.553 64.791 63.100 0.230 0.000 0.800 384 P CB 0.269 32.052 31.700 0.139 0.000 0.787 385 G N -1.000 107.932 108.800 0.219 0.000 3.019 385 G HA2 0.500 4.458 3.960 -0.003 0.000 0.152 385 G HA3 0.500 4.458 3.960 -0.003 0.000 0.152 385 G C -0.892 174.155 174.900 0.246 0.000 1.320 385 G CA -0.588 44.643 45.100 0.218 0.000 1.013 385 G HN -0.022 nan 8.290 nan 0.000 0.593 386 L N 1.512 122.876 121.223 0.235 0.000 2.276 386 L HA 0.474 4.812 4.340 -0.003 0.000 0.286 386 L C 0.127 177.128 176.870 0.219 0.000 1.061 386 L CA -0.472 54.512 54.840 0.240 0.000 0.807 386 L CB 1.340 43.558 42.059 0.264 0.000 1.177 386 L HN 0.605 nan 8.230 nan 0.000 0.429 387 T N 0.463 115.108 114.554 0.152 0.000 2.893 387 T HA 0.569 4.917 4.350 -0.003 0.000 0.293 387 T C -0.811 173.940 174.700 0.085 0.000 1.027 387 T CA -0.841 61.312 62.100 0.088 0.000 0.988 387 T CB 2.386 71.280 68.868 0.045 0.000 1.043 387 T HN 0.600 nan 8.240 nan 0.000 0.461 388 Q N 1.381 121.221 119.800 0.066 0.000 2.305 388 Q HA 0.674 5.012 4.340 -0.003 0.000 0.271 388 Q C -1.557 174.469 176.000 0.043 0.000 1.046 388 Q CA -0.924 54.918 55.803 0.066 0.000 0.798 388 Q CB 2.065 30.862 28.738 0.099 0.000 1.286 388 Q HN 1.109 nan 8.270 nan 0.000 0.435 389 A N 3.781 126.626 122.820 0.041 0.000 2.301 389 A HA 0.719 5.037 4.320 -0.003 0.000 0.312 389 A C -1.334 176.287 177.584 0.061 0.000 1.182 389 A CA -0.412 51.649 52.037 0.040 0.000 0.826 389 A CB 0.490 19.506 19.000 0.026 0.000 1.134 389 A HN 0.630 nan 8.150 nan 0.000 0.501 390 L N 1.610 122.884 121.223 0.086 0.000 2.341 390 L HA 0.403 4.741 4.340 -0.003 0.000 0.267 390 L C -0.095 176.863 176.870 0.147 0.000 1.009 390 L CA -0.279 54.652 54.840 0.151 0.000 0.819 390 L CB 2.093 44.287 42.059 0.224 0.000 1.323 390 L HN 0.746 nan 8.230 nan 0.000 0.425 391 N N 0.151 118.950 118.700 0.167 0.000 2.527 391 N HA 0.373 5.111 4.740 -0.003 0.000 0.236 391 N C -0.393 175.085 175.510 -0.053 0.000 0.999 391 N CA -0.379 52.703 53.050 0.054 0.000 0.935 391 N CB 0.964 39.464 38.487 0.023 0.000 1.132 391 N HN 0.747 nan 8.380 nan 0.000 0.511 392 T N -1.054 113.437 114.554 -0.105 0.000 2.788 392 T HA 0.147 4.495 4.350 -0.003 0.000 0.280 392 T C 1.365 175.891 174.700 -0.290 0.000 0.984 392 T CA -0.434 61.493 62.100 -0.287 0.000 0.972 392 T CB 1.121 69.920 68.868 -0.115 0.000 1.039 392 T HN 0.247 nan 8.240 nan 0.000 0.530 393 K N 0.178 120.387 120.400 -0.319 0.000 2.211 393 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 393 K C 1.439 177.959 176.600 -0.133 0.000 1.047 393 K CA 1.614 57.773 56.287 -0.215 0.000 0.935 393 K CB -0.635 31.759 32.500 -0.178 0.000 0.728 393 K HN 0.614 nan 8.250 nan 0.000 0.452 394 D N -0.370 119.963 120.400 -0.112 0.000 2.348 394 D HA 0.017 4.655 4.640 -0.003 0.000 0.216 394 D C 0.790 177.051 176.300 -0.065 0.000 0.970 394 D CA 1.190 55.145 54.000 -0.073 0.000 0.889 394 D CB -0.042 40.724 40.800 -0.056 0.000 0.912 394 D HN 0.445 nan 8.370 nan 0.000 0.524 395 G N 0.310 109.062 108.800 -0.079 0.000 2.198 395 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.257 395 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.257 395 G C 0.270 175.143 174.900 -0.044 0.000 1.042 395 G CA 0.394 45.456 45.100 -0.062 0.000 0.791 395 G HN 0.664 nan 8.290 nan 0.000 0.502 396 A N -1.536 121.258 122.820 -0.043 0.000 2.437 396 A HA 1.016 5.334 4.320 -0.003 0.000 0.292 396 A C 0.114 177.691 177.584 -0.011 0.000 1.173 396 A CA -0.065 51.958 52.037 -0.024 0.000 0.785 396 A CB 1.919 20.906 19.000 -0.021 0.000 1.351 396 A HN 1.888 nan 8.150 nan 0.000 0.431 397 V N -0.720 119.195 119.914 0.002 0.000 2.398 397 V HA 0.754 4.872 4.120 -0.003 0.000 0.286 397 V C -0.263 175.846 176.094 0.025 0.000 1.026 397 V CA -0.537 61.775 62.300 0.019 0.000 0.868 397 V CB 1.014 32.846 31.823 0.016 0.000 0.982 397 V HN 0.975 nan 8.190 nan 0.000 0.443 398 M N 5.813 125.443 119.600 0.050 0.000 2.336 398 M HA 0.687 5.165 4.480 -0.003 0.000 0.342 398 M C -1.545 174.779 176.300 0.039 0.000 1.128 398 M CA -0.601 54.727 55.300 0.047 0.000 1.016 398 M CB 1.879 34.525 32.600 0.077 0.000 1.665 398 M HN 0.648 nan 8.290 nan 0.000 0.445 399 V N 6.362 126.285 119.914 0.015 0.000 2.378 399 V HA 0.410 4.529 4.120 -0.003 0.000 0.288 399 V C -0.253 175.826 176.094 -0.026 0.000 1.016 399 V CA -0.478 61.823 62.300 0.001 0.000 0.840 399 V CB 1.476 33.296 31.823 -0.006 0.000 0.994 399 V HN 0.943 nan 8.190 nan 0.000 0.431 400 M N 3.449 123.021 119.600 -0.046 0.000 2.318 400 M HA 0.481 4.959 4.480 -0.003 0.000 0.347 400 M C 0.104 176.286 176.300 -0.198 0.000 1.175 400 M CA 0.125 55.342 55.300 -0.139 0.000 1.075 400 M CB 1.843 34.342 32.600 -0.168 0.000 1.614 400 M HN 0.622 nan 8.290 nan 0.000 0.456 401 S N 1.748 117.280 115.700 -0.281 0.000 2.568 401 S HA 0.697 5.165 4.470 -0.003 0.000 0.302 401 S C -1.760 172.593 174.600 -0.412 0.000 1.082 401 S CA -0.508 57.559 58.200 -0.220 0.000 1.009 401 S CB 0.822 63.979 63.200 -0.073 0.000 1.069 401 S HN 0.522 nan 8.310 nan 0.000 0.500 402 Y N 1.431 121.773 120.300 0.070 0.000 2.400 402 Y HA 0.479 5.027 4.550 -0.003 0.000 0.335 402 Y C 0.703 176.658 175.900 0.090 0.000 1.066 402 Y CA -0.757 57.391 58.100 0.080 0.000 1.285 402 Y CB 1.683 40.186 38.460 0.072 0.000 1.103 402 Y HN 0.809 nan 8.280 nan 0.000 0.490 403 G N 1.475 110.399 108.800 0.207 0.000 4.683 403 G HA2 0.012 3.970 3.960 -0.003 0.000 0.273 403 G HA3 0.012 3.970 3.960 -0.003 0.000 0.273 403 G C 0.132 175.116 174.900 0.140 0.000 1.065 403 G CA -0.480 44.718 45.100 0.163 0.000 0.837 403 G HN 0.490 nan 8.290 nan 0.000 0.526 404 N N -0.632 118.165 118.700 0.162 0.000 2.238 404 N HA 0.212 4.950 4.740 -0.003 0.000 0.222 404 N C -0.166 175.417 175.510 0.121 0.000 1.133 404 N CA -0.370 52.763 53.050 0.139 0.000 0.854 404 N CB 0.947 39.531 38.487 0.162 0.000 1.041 404 N HN 0.031 nan 8.380 nan 0.000 0.510 405 S N -0.682 115.086 115.700 0.113 0.000 2.543 405 S HA 0.303 4.771 4.470 -0.003 0.000 0.274 405 S C -0.679 173.961 174.600 0.066 0.000 1.149 405 S CA -0.548 57.702 58.200 0.083 0.000 0.866 405 S CB 1.160 64.413 63.200 0.088 0.000 1.111 405 S HN 0.200 nan 8.310 nan 0.000 0.457 406 E N 1.079 121.303 120.200 0.041 0.000 2.511 406 E HA 0.176 4.524 4.350 -0.003 0.000 0.209 406 E C 0.071 176.678 176.600 0.013 0.000 0.986 406 E CA -0.006 56.409 56.400 0.024 0.000 0.974 406 E CB 0.702 30.409 29.700 0.013 0.000 1.030 406 E HN 0.608 nan 8.360 nan 0.000 0.490 407 E N 1.356 121.565 120.200 0.014 0.000 2.700 407 E HA -0.012 4.336 4.350 -0.003 0.000 0.253 407 E C 0.592 177.192 176.600 -0.001 0.000 1.175 407 E CA -0.190 56.211 56.400 0.001 0.000 1.010 407 E CB 0.514 30.210 29.700 -0.006 0.000 1.284 407 E HN -0.022 nan 8.360 nan 0.000 0.557 408 D N 0.401 120.792 120.400 -0.015 0.000 2.268 408 D HA -0.204 4.434 4.640 -0.003 0.000 0.189 408 D C 0.365 176.655 176.300 -0.017 0.000 1.010 408 D CA 1.639 55.626 54.000 -0.022 0.000 0.862 408 D CB -0.357 40.419 40.800 -0.039 0.000 0.943 408 D HN 0.118 nan 8.370 nan 0.000 0.451 409 S N -1.165 114.524 115.700 -0.018 0.000 2.715 409 S HA 0.401 4.869 4.470 -0.003 0.000 0.307 409 S C -0.587 174.073 174.600 0.100 0.000 1.119 409 S CA -0.953 57.259 58.200 0.020 0.000 0.937 409 S CB 2.082 65.252 63.200 -0.050 0.000 1.150 409 S HN 0.090 nan 8.310 nan 0.000 0.521 410 Q N 1.971 121.893 119.800 0.204 0.000 2.279 410 Q HA 0.337 4.675 4.340 -0.003 0.000 0.256 410 Q C -0.137 176.149 176.000 0.476 0.000 0.937 410 Q CA -0.010 55.962 55.803 0.282 0.000 0.933 410 Q CB 0.573 29.457 28.738 0.243 0.000 1.189 410 Q HN 0.594 nan 8.270 nan 0.000 0.417 411 E N 1.345 121.738 120.200 0.321 0.000 2.410 411 E HA 0.070 4.418 4.350 -0.003 0.000 0.255 411 E C -0.200 176.585 176.600 0.308 0.000 1.194 411 E CA -0.133 56.423 56.400 0.260 0.000 0.955 411 E CB 0.522 30.301 29.700 0.132 0.000 0.988 411 E HN 0.463 nan 8.360 nan 0.000 0.461 412 H N -0.608 118.452 119.070 -0.016 0.000 2.581 412 H HA 0.234 4.788 4.556 -0.003 0.000 0.369 412 H C 0.049 175.402 175.328 0.042 0.000 1.351 412 H CA -0.440 55.496 56.048 -0.187 0.000 1.434 412 H CB 1.048 30.618 29.762 -0.320 0.000 1.558 412 H HN 0.497 nan 8.280 nan 0.000 0.608 413 T N -2.226 112.484 114.554 0.260 0.000 2.906 413 T HA 0.381 4.729 4.350 -0.003 0.000 0.295 413 T C 0.781 175.655 174.700 0.289 0.000 1.075 413 T CA -0.756 61.487 62.100 0.237 0.000 1.005 413 T CB 1.624 70.619 68.868 0.211 0.000 1.136 413 T HN 0.647 nan 8.240 nan 0.000 0.498 414 G N 0.247 109.190 108.800 0.237 0.000 3.523 414 G HA2 0.351 4.309 3.960 -0.003 0.000 0.270 414 G HA3 0.351 4.309 3.960 -0.003 0.000 0.270 414 G C 0.402 175.386 174.900 0.140 0.000 1.134 414 G CA -0.255 44.984 45.100 0.232 0.000 0.825 414 G HN 0.845 nan 8.290 nan 0.000 0.534 415 S N 0.057 115.873 115.700 0.195 0.000 2.593 415 S HA 0.289 4.757 4.470 -0.003 0.000 0.269 415 S C 0.694 175.410 174.600 0.194 0.000 1.334 415 S CA -0.552 57.737 58.200 0.149 0.000 1.015 415 S CB 0.648 63.939 63.200 0.151 0.000 0.912 415 S HN 0.583 nan 8.310 nan 0.000 0.541 416 Q N 2.310 122.190 119.800 0.135 0.000 2.299 416 Q HA 0.549 4.887 4.340 -0.003 0.000 0.246 416 Q C -0.689 175.463 176.000 0.254 0.000 0.935 416 Q CA -0.656 55.258 55.803 0.186 0.000 0.887 416 Q CB 0.594 29.414 28.738 0.136 0.000 1.223 416 Q HN 0.561 nan 8.270 nan 0.000 0.439 417 L N -1.294 120.133 121.223 0.341 0.000 2.250 417 L HA 0.637 4.976 4.340 -0.003 0.000 0.252 417 L C -0.170 176.791 176.870 0.151 0.000 1.054 417 L CA -1.454 53.523 54.840 0.229 0.000 0.856 417 L CB 0.938 43.117 42.059 0.201 0.000 1.443 417 L HN 0.673 nan 8.230 nan 0.000 0.427 418 R N 0.576 121.102 120.500 0.044 0.000 2.694 418 R HA 0.582 4.920 4.340 -0.003 0.000 0.268 418 R C -1.213 174.967 176.300 -0.201 0.000 1.061 418 R CA -0.127 55.946 56.100 -0.045 0.000 1.133 418 R CB 0.510 30.789 30.300 -0.035 0.000 1.020 418 R HN 0.843 nan 8.270 nan 0.000 0.475 419 I N 2.111 122.539 120.570 -0.236 0.000 2.586 419 I HA 0.428 4.596 4.170 -0.003 0.000 0.288 419 I C -1.673 174.337 176.117 -0.178 0.000 1.147 419 I CA -0.325 60.762 61.300 -0.354 0.000 1.047 419 I CB 1.832 39.441 38.000 -0.653 0.000 1.244 419 I HN 0.760 nan 8.210 nan 0.000 0.429 420 A N 5.751 128.484 122.820 -0.145 0.000 2.365 420 A HA 1.005 5.323 4.320 -0.003 0.000 0.318 420 A C -1.001 176.553 177.584 -0.049 0.000 1.091 420 A CA -0.097 51.898 52.037 -0.070 0.000 0.763 420 A CB 1.696 20.664 19.000 -0.054 0.000 1.248 420 A HN 1.040 nan 8.150 nan 0.000 0.442 421 A N 0.476 123.296 122.820 0.001 0.000 2.532 421 A HA 0.878 5.197 4.320 -0.003 0.000 0.290 421 A C -1.595 176.063 177.584 0.122 0.000 1.143 421 A CA -0.494 51.563 52.037 0.033 0.000 0.728 421 A CB 1.334 20.338 19.000 0.007 0.000 1.317 421 A HN 1.945 nan 8.150 nan 0.000 0.414 422 Y N -0.456 119.832 120.300 -0.020 0.000 2.436 422 Y HA 0.548 5.096 4.550 -0.003 0.000 0.327 422 Y C 0.084 175.976 175.900 -0.013 0.000 1.138 422 Y CA 0.569 58.660 58.100 -0.014 0.000 1.042 422 Y CB 1.279 39.732 38.460 -0.012 0.000 1.302 422 Y HN 2.363 nan 8.280 nan 0.000 0.439 423 G N 4.812 113.075 108.800 -0.894 0.000 2.409 423 G HA2 -0.042 3.917 3.960 -0.003 0.000 0.421 423 G HA3 -0.042 3.917 3.960 -0.003 0.000 0.421 423 G C -3.189 171.511 174.900 -0.333 0.000 1.259 423 G CA -0.755 43.926 45.100 -0.698 0.000 1.011 423 G HN 0.564 nan 8.290 nan 0.000 0.497 424 P HA 0.209 nan 4.420 nan 0.000 0.267 424 P C 0.176 177.421 177.300 -0.091 0.000 1.205 424 P CA 1.089 64.061 63.100 -0.213 0.000 0.765 424 P CB 0.172 31.765 31.700 -0.178 0.000 0.828 425 H N 1.035 120.060 119.070 -0.076 0.000 3.428 425 H HA -0.180 4.374 4.556 -0.003 0.000 0.204 425 H C 1.355 176.658 175.328 -0.041 0.000 1.078 425 H CA 1.048 57.068 56.048 -0.048 0.000 1.183 425 H CB -2.059 27.680 29.762 -0.037 0.000 1.132 425 H HN 0.593 nan 8.280 nan 0.000 0.323 426 A N 0.950 123.781 122.820 0.018 0.000 2.019 426 A HA 0.132 4.450 4.320 -0.003 0.000 0.219 426 A C 2.565 180.159 177.584 0.016 0.000 1.164 426 A CA 1.950 53.990 52.037 0.004 0.000 0.644 426 A CB -0.558 18.419 19.000 -0.038 0.000 0.805 426 A HN 0.587 nan 8.150 nan 0.000 0.449 427 A N 0.756 123.584 122.820 0.014 0.000 2.032 427 A HA -0.214 4.104 4.320 -0.003 0.000 0.221 427 A C 1.606 179.212 177.584 0.038 0.000 1.165 427 A CA 1.615 53.664 52.037 0.020 0.000 0.645 427 A CB -0.636 18.372 19.000 0.013 0.000 0.807 427 A HN 0.589 nan 8.150 nan 0.000 0.453 428 N N 0.072 118.805 118.700 0.055 0.000 2.575 428 N HA -0.047 4.691 4.740 -0.003 0.000 0.192 428 N C 1.203 176.749 175.510 0.060 0.000 1.200 428 N CA 1.300 54.388 53.050 0.063 0.000 0.897 428 N CB 0.261 38.793 38.487 0.075 0.000 0.990 428 N HN 0.629 nan 8.380 nan 0.000 0.449 429 V N -3.378 116.560 119.914 0.039 0.000 3.528 429 V HA 0.243 4.361 4.120 -0.003 0.000 0.294 429 V C 0.655 176.761 176.094 0.020 0.000 1.404 429 V CA -0.199 62.115 62.300 0.022 0.000 1.065 429 V CB -0.035 31.774 31.823 -0.024 0.000 0.904 429 V HN -0.223 nan 8.190 nan 0.000 0.435 430 V N 2.522 122.454 119.914 0.030 0.000 2.732 430 V HA 0.797 4.915 4.120 -0.003 0.000 0.297 430 V C 1.220 177.341 176.094 0.045 0.000 1.060 430 V CA 0.628 62.947 62.300 0.031 0.000 1.038 430 V CB -0.057 31.783 31.823 0.028 0.000 1.003 430 V HN 1.079 nan 8.190 nan 0.000 0.481 431 G N 2.767 111.595 108.800 0.046 0.000 2.725 431 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.220 431 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.220 431 G C -0.934 174.013 174.900 0.078 0.000 1.357 431 G CA -0.124 45.009 45.100 0.056 0.000 0.866 431 G HN 1.138 nan 8.290 nan 0.000 0.548 432 L N 1.374 122.647 121.223 0.084 0.000 2.305 432 L HA 0.762 5.100 4.340 -0.003 0.000 0.281 432 L C 1.107 178.052 176.870 0.126 0.000 1.085 432 L CA 1.071 55.978 54.840 0.112 0.000 0.813 432 L CB 1.133 43.250 42.059 0.096 0.000 1.157 432 L HN 1.576 nan 8.230 nan 0.000 0.436 433 T N 0.318 114.978 114.554 0.177 0.000 2.812 433 T HA 0.549 4.897 4.350 -0.003 0.000 0.294 433 T C -1.018 173.802 174.700 0.201 0.000 1.159 433 T CA -0.879 61.332 62.100 0.185 0.000 1.008 433 T CB 1.372 70.365 68.868 0.209 0.000 1.289 433 T HN 0.603 nan 8.240 nan 0.000 0.514 434 D N -0.808 119.681 120.400 0.149 0.000 2.198 434 D HA 0.299 4.937 4.640 -0.003 0.000 0.247 434 D C 1.233 177.545 176.300 0.020 0.000 1.010 434 D CA -0.635 53.394 54.000 0.048 0.000 0.880 434 D CB 2.043 42.864 40.800 0.034 0.000 1.209 434 D HN 0.668 nan 8.370 nan 0.000 0.451 435 Q N 0.736 120.396 119.800 -0.234 0.000 2.248 435 Q HA -0.194 4.144 4.340 -0.003 0.000 0.208 435 Q C 1.425 177.508 176.000 0.139 0.000 0.984 435 Q CA 2.109 57.798 55.803 -0.189 0.000 0.875 435 Q CB 0.006 28.560 28.738 -0.308 0.000 0.910 435 Q HN 0.751 nan 8.270 nan 0.000 0.433 436 T N -2.476 112.137 114.554 0.099 0.000 2.951 436 T HA -0.095 4.253 4.350 -0.003 0.000 0.268 436 T C 1.228 176.169 174.700 0.401 0.000 1.073 436 T CA 1.033 63.259 62.100 0.210 0.000 1.134 436 T CB -0.161 68.785 68.868 0.129 0.000 0.884 436 T HN 0.251 nan 8.240 nan 0.000 0.479 437 D N 1.266 121.854 120.400 0.312 0.000 2.149 437 D HA -0.077 4.561 4.640 -0.003 0.000 0.198 437 D C 2.024 178.520 176.300 0.326 0.000 0.990 437 D CA 0.875 55.069 54.000 0.325 0.000 0.839 437 D CB -0.198 40.731 40.800 0.215 0.000 0.948 437 D HN 0.244 nan 8.370 nan 0.000 0.460 438 L N 0.868 122.285 121.223 0.322 0.000 2.081 438 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 438 L C 2.049 179.069 176.870 0.251 0.000 1.080 438 L CA 1.408 56.417 54.840 0.283 0.000 0.754 438 L CB -0.996 41.271 42.059 0.347 0.000 0.893 438 L HN -0.025 nan 8.230 nan 0.000 0.433 439 F N -0.715 119.330 119.950 0.160 0.000 2.051 439 F HA -0.277 4.248 4.527 -0.003 0.000 0.296 439 F C 2.206 177.941 175.800 -0.107 0.000 1.122 439 F CA 1.798 59.795 58.000 -0.006 0.000 1.201 439 F CB -0.878 38.032 39.000 -0.151 0.000 0.978 439 F HN 0.138 nan 8.300 nan 0.000 0.472 440 Y N 0.755 121.019 120.300 -0.060 0.000 2.256 440 Y HA -0.219 4.329 4.550 -0.003 0.000 0.288 440 Y C 2.655 178.432 175.900 -0.205 0.000 1.155 440 Y CA 1.952 59.932 58.100 -0.201 0.000 1.203 440 Y CB -1.278 37.205 38.460 0.038 0.000 0.980 440 Y HN 0.096 nan 8.280 nan 0.000 0.530 441 T N -0.185 114.381 114.554 0.020 0.000 2.770 441 T HA -0.171 4.177 4.350 -0.003 0.000 0.263 441 T C 1.937 176.562 174.700 -0.125 0.000 1.039 441 T CA 1.511 63.592 62.100 -0.033 0.000 1.142 441 T CB -0.305 68.587 68.868 0.039 0.000 0.868 441 T HN 0.285 nan 8.240 nan 0.000 0.435 442 M N 0.809 120.342 119.600 -0.112 0.000 2.159 442 M HA -0.068 4.410 4.480 -0.003 0.000 0.263 442 M C 2.418 178.584 176.300 -0.224 0.000 1.063 442 M CA 1.421 56.659 55.300 -0.103 0.000 1.110 442 M CB -0.386 32.213 32.600 -0.002 0.000 1.374 442 M HN 0.145 nan 8.290 nan 0.000 0.411 443 K N 0.727 120.888 120.400 -0.398 0.000 2.057 443 K HA -0.079 4.239 4.320 -0.003 0.000 0.206 443 K C 1.980 178.417 176.600 -0.271 0.000 1.050 443 K CA 1.364 57.392 56.287 -0.431 0.000 0.935 443 K CB -0.028 32.028 32.500 -0.739 0.000 0.715 443 K HN 0.237 nan 8.250 nan 0.000 0.439 444 A N 1.011 123.680 122.820 -0.252 0.000 1.897 444 A HA -0.004 4.314 4.320 -0.003 0.000 0.215 444 A C 2.320 179.707 177.584 -0.328 0.000 1.181 444 A CA 1.537 53.436 52.037 -0.230 0.000 0.620 444 A CB -0.773 18.106 19.000 -0.203 0.000 0.821 444 A HN 0.461 nan 8.150 nan 0.000 0.443 445 A N -0.397 122.169 122.820 -0.423 0.000 1.873 445 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 445 A C 2.026 179.532 177.584 -0.129 0.000 1.193 445 A CA 1.912 53.685 52.037 -0.440 0.000 0.629 445 A CB -0.627 18.250 19.000 -0.205 0.000 0.826 445 A HN 0.411 nan 8.150 nan 0.000 0.447 446 L N -1.510 119.650 121.223 -0.105 0.000 2.141 446 L HA 0.115 4.453 4.340 -0.003 0.000 0.209 446 L C 1.914 178.754 176.870 -0.050 0.000 1.094 446 L CA 1.837 56.645 54.840 -0.054 0.000 0.763 446 L CB -0.989 41.036 42.059 -0.057 0.000 0.908 446 L HN 0.852 nan 8.230 nan 0.000 0.437 447 G N -1.582 107.170 108.800 -0.081 0.000 2.131 447 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.201 447 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.201 447 G C -0.071 174.798 174.900 -0.053 0.000 1.000 447 G CA -0.124 44.943 45.100 -0.055 0.000 0.680 447 G HN 0.133 nan 8.290 nan 0.000 0.514 448 L N 0.698 121.873 121.223 -0.080 0.000 2.490 448 L HA 0.456 4.794 4.340 -0.003 0.000 0.274 448 L C 0.992 177.831 176.870 -0.051 0.000 1.201 448 L CA 0.784 55.582 54.840 -0.070 0.000 0.869 448 L CB 0.469 42.462 42.059 -0.110 0.000 1.123 448 L HN 0.280 nan 8.230 nan 0.000 0.484 449 K N 0.000 120.385 120.400 -0.025 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 449 K CB 0.000 32.500 32.500 0.000 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543