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 3itc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTSLEKAREL LREFPVVDGH NDLPWALREQ VRYDLDARDI AADQSAHLHT DATA SEQUENCE DLARLRSGGV GAQYWSVYVR SDLPGAVTAT LEQIDCVRRL IDRHPGELRA DATA SEQUENCE ALTAADMEAA RAEGRIASLM GAEGGHSIDN SLATLRALYA LGVRYMTLTH DATA SEQUENCE NDNNAWADSA TDEPGVGGLS AFGREVVREM NREGMLVDLS HVAATTMRDA DATA SEQUENCE LDTSTAPVIF SHSSSRAVCD HPRNIPDDVL ERLSANGGMA MVTFVPKFVL DATA SEQUENCE QAAVDWTAEA DDNMRAHGFH HLDSSPEAMK VHAAFEERVP RPVATVSTVA DATA SEQUENCE DHLDHMREVA GVDHLGIGGD YDGTPFTPDG LGDVSGYPNL IAELLDRGWS DATA SEQUENCE QSDLAKLTWK NAVRVLDAAE DVSRGLRAAR GPSNATIEQL DG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 T N -0.640 113.920 114.554 0.010 0.000 2.726 2 T HA 0.307 4.661 4.350 0.005 0.000 0.294 2 T C 1.233 175.941 174.700 0.013 0.000 1.013 2 T CA 0.021 62.127 62.100 0.010 0.000 0.996 2 T CB 0.675 69.547 68.868 0.006 0.000 1.016 2 T HN 0.908 nan 8.240 nan 0.000 0.529 3 S N 0.229 115.936 115.700 0.013 0.000 2.402 3 S HA -0.111 4.362 4.470 0.005 0.000 0.229 3 S C 1.941 176.550 174.600 0.014 0.000 1.021 3 S CA 0.639 58.849 58.200 0.016 0.000 0.974 3 S CB -0.791 62.417 63.200 0.014 0.000 0.800 3 S HN 0.536 nan 8.310 nan 0.000 0.484 4 L N 1.970 123.198 121.223 0.009 0.000 2.083 4 L HA 0.037 4.380 4.340 0.005 0.000 0.209 4 L C 2.337 179.216 176.870 0.015 0.000 1.083 4 L CA 1.769 56.614 54.840 0.009 0.000 0.752 4 L CB -0.861 41.200 42.059 0.003 0.000 0.899 4 L HN 0.322 nan 8.230 nan 0.000 0.433 5 E N -0.818 119.390 120.200 0.014 0.000 2.047 5 E HA -0.256 4.097 4.350 0.005 0.000 0.191 5 E C 2.073 178.685 176.600 0.019 0.000 0.987 5 E CA 1.115 57.523 56.400 0.014 0.000 0.799 5 E CB -0.043 29.663 29.700 0.011 0.000 0.752 5 E HN 0.236 nan 8.360 nan 0.000 0.449 6 K N 1.255 121.668 120.400 0.022 0.000 2.057 6 K HA -0.085 4.238 4.320 0.005 0.000 0.207 6 K C 1.841 178.462 176.600 0.036 0.000 1.049 6 K CA 1.455 57.759 56.287 0.029 0.000 0.931 6 K CB -0.461 32.059 32.500 0.032 0.000 0.714 6 K HN 0.090 nan 8.250 nan 0.000 0.440 7 A N 1.009 123.850 122.820 0.034 0.000 1.908 7 A HA -0.228 4.096 4.320 0.005 0.000 0.218 7 A C 2.203 179.813 177.584 0.044 0.000 1.181 7 A CA 2.222 54.284 52.037 0.042 0.000 0.627 7 A CB -0.692 18.328 19.000 0.034 0.000 0.818 7 A HN 0.469 nan 8.150 nan 0.000 0.445 8 R N 0.146 120.667 120.500 0.034 0.000 2.096 8 R HA -0.144 4.199 4.340 0.005 0.000 0.235 8 R C 2.004 178.318 176.300 0.022 0.000 1.127 8 R CA 2.061 58.179 56.100 0.030 0.000 0.968 8 R CB -0.494 29.819 30.300 0.022 0.000 0.861 8 R HN 0.642 nan 8.270 nan 0.000 0.440 9 E N 0.181 120.394 120.200 0.022 0.000 2.106 9 E HA -0.145 4.209 4.350 0.005 0.000 0.192 9 E C 1.898 178.513 176.600 0.024 0.000 0.984 9 E CA 1.277 57.687 56.400 0.015 0.000 0.806 9 E CB -0.056 29.655 29.700 0.017 0.000 0.750 9 E HN 0.447 nan 8.360 nan 0.000 0.458 10 L N 0.465 121.717 121.223 0.048 0.000 2.083 10 L HA -0.189 4.155 4.340 0.005 0.000 0.209 10 L C 2.461 179.381 176.870 0.083 0.000 1.083 10 L CA 0.850 55.739 54.840 0.082 0.000 0.752 10 L CB -0.322 41.796 42.059 0.097 0.000 0.899 10 L HN 0.267 nan 8.230 nan 0.000 0.433 11 L N -0.809 120.449 121.223 0.059 0.000 2.291 11 L HA -0.117 4.227 4.340 0.005 0.000 0.214 11 L C 2.690 179.551 176.870 -0.016 0.000 1.120 11 L CA 0.726 55.594 54.840 0.046 0.000 0.799 11 L CB -0.377 41.712 42.059 0.051 0.000 0.925 11 L HN 0.198 nan 8.230 nan 0.000 0.446 12 R N -0.198 120.282 120.500 -0.033 0.000 2.148 12 R HA -0.177 4.166 4.340 0.005 0.000 0.227 12 R C 2.049 178.248 176.300 -0.169 0.000 1.103 12 R CA 1.180 57.230 56.100 -0.084 0.000 0.983 12 R CB -0.002 30.260 30.300 -0.064 0.000 0.874 12 R HN 0.253 nan 8.270 nan 0.000 0.451 13 E N -0.280 119.817 120.200 -0.170 0.000 2.102 13 E HA 0.011 4.364 4.350 0.005 0.000 0.190 13 E C -0.452 175.723 176.600 -0.708 0.000 0.971 13 E CA 0.781 56.959 56.400 -0.370 0.000 0.821 13 E CB 0.377 29.945 29.700 -0.220 0.000 0.777 13 E HN 0.090 nan 8.360 nan 0.000 0.460 14 F N 1.626 121.477 119.950 -0.165 0.000 2.691 14 F HA 0.394 4.924 4.527 0.005 0.000 0.371 14 F C -2.232 173.539 175.800 -0.049 0.000 1.159 14 F CA -2.485 55.409 58.000 -0.177 0.000 1.174 14 F CB 1.708 40.691 39.000 -0.029 0.000 1.419 14 F HN -0.060 nan 8.300 nan 0.000 0.514 15 P HA 0.149 nan 4.420 nan 0.000 0.277 15 P C -0.272 177.185 177.300 0.262 0.000 1.271 15 P CA -0.296 62.859 63.100 0.093 0.000 0.795 15 P CB 1.173 32.873 31.700 0.000 0.000 1.101 16 V N 0.749 120.722 119.914 0.097 0.000 2.555 16 V HA 0.041 4.164 4.120 0.005 0.000 0.286 16 V C 0.461 176.596 176.094 0.068 0.000 1.044 16 V CA -0.155 62.156 62.300 0.019 0.000 1.026 16 V CB 0.930 32.562 31.823 -0.319 0.000 0.981 16 V HN 0.175 nan 8.190 nan 0.000 0.480 17 V N 5.144 125.102 119.914 0.073 0.000 2.320 17 V HA 0.206 4.329 4.120 0.005 0.000 0.265 17 V C 0.312 176.401 176.094 -0.009 0.000 1.048 17 V CA -0.336 61.960 62.300 -0.007 0.000 0.865 17 V CB 0.958 32.720 31.823 -0.101 0.000 1.043 17 V HN 0.900 nan 8.190 nan 0.000 0.474 18 D N 4.016 124.387 120.400 -0.048 0.000 2.225 18 D HA 0.226 4.869 4.640 0.005 0.000 0.248 18 D C 1.054 177.418 176.300 0.106 0.000 1.096 18 D CA -0.007 53.986 54.000 -0.012 0.000 0.863 18 D CB 2.334 43.110 40.800 -0.040 0.000 1.156 18 D HN 0.553 nan 8.370 nan 0.000 0.450 19 G N 2.077 110.952 108.800 0.125 0.000 2.777 19 G HA2 -0.101 3.862 3.960 0.005 0.000 0.211 19 G HA3 -0.101 3.862 3.960 0.005 0.000 0.211 19 G C 0.380 175.456 174.900 0.293 0.000 1.149 19 G CA 0.321 45.527 45.100 0.177 0.000 0.785 19 G HN 0.666 nan 8.290 nan 0.000 0.536 20 H N -0.907 118.211 119.070 0.080 0.000 3.235 20 H HA 0.342 4.901 4.556 0.005 0.000 0.324 20 H C -1.773 173.551 175.328 -0.006 0.000 1.059 20 H CA -0.744 55.337 56.048 0.055 0.000 1.497 20 H CB 0.652 30.340 29.762 -0.123 0.000 1.986 20 H HN 0.039 nan 8.280 nan 0.000 0.444 21 N N 3.329 121.901 118.700 -0.214 0.000 2.295 21 N HA 0.129 4.872 4.740 0.005 0.000 0.293 21 N C -0.855 174.661 175.510 0.011 0.000 1.040 21 N CA -0.417 52.615 53.050 -0.029 0.000 0.840 21 N CB 1.927 40.426 38.487 0.020 0.000 1.468 21 N HN 0.681 nan 8.380 nan 0.000 0.478 22 D N 3.327 123.779 120.400 0.086 0.000 2.460 22 D HA 0.014 4.657 4.640 0.005 0.000 0.229 22 D C 1.653 178.114 176.300 0.268 0.000 1.170 22 D CA -0.239 53.851 54.000 0.150 0.000 0.827 22 D CB 0.444 41.318 40.800 0.124 0.000 0.973 22 D HN 0.492 nan 8.370 nan 0.000 0.496 23 L N 1.769 123.184 121.223 0.320 0.000 2.051 23 L HA -0.137 4.207 4.340 0.005 0.000 0.214 23 L C -0.995 175.984 176.870 0.183 0.000 1.076 23 L CA 2.290 57.281 54.840 0.251 0.000 0.758 23 L CB -1.204 41.022 42.059 0.278 0.000 0.890 23 L HN -0.010 nan 8.230 nan 0.000 0.433 24 P HA -0.233 nan 4.420 nan 0.000 0.215 24 P C 1.539 179.015 177.300 0.293 0.000 1.157 24 P CA 1.857 65.090 63.100 0.222 0.000 0.868 24 P CB -0.513 31.324 31.700 0.228 0.000 0.788 25 W N 0.712 122.108 121.300 0.160 0.000 2.358 25 W HA -0.154 4.508 4.660 0.005 0.000 0.303 25 W C 2.027 178.574 176.519 0.046 0.000 1.208 25 W CA 1.647 59.077 57.345 0.142 0.000 1.274 25 W CB -0.515 29.086 29.460 0.235 0.000 1.138 25 W HN -0.086 nan 8.180 nan 0.000 0.515 26 A N 0.810 123.723 122.820 0.154 0.000 1.933 26 A HA -0.187 4.136 4.320 0.005 0.000 0.218 26 A C 2.132 179.635 177.584 -0.136 0.000 1.175 26 A CA 1.657 53.693 52.037 -0.002 0.000 0.628 26 A CB -1.112 17.926 19.000 0.064 0.000 0.814 26 A HN 0.349 nan 8.150 nan 0.000 0.444 27 L N -1.084 120.081 121.223 -0.097 0.000 2.093 27 L HA -0.164 4.179 4.340 0.005 0.000 0.208 27 L C 2.759 179.389 176.870 -0.400 0.000 1.085 27 L CA 1.611 56.360 54.840 -0.152 0.000 0.755 27 L CB -0.484 41.570 42.059 -0.009 0.000 0.904 27 L HN 0.465 nan 8.230 nan 0.000 0.435 28 R N 0.180 120.285 120.500 -0.657 0.000 2.083 28 R HA -0.180 4.163 4.340 0.005 0.000 0.237 28 R C 2.189 178.022 176.300 -0.777 0.000 1.137 28 R CA 1.564 56.972 56.100 -1.154 0.000 0.951 28 R CB 0.007 29.635 30.300 -1.120 0.000 0.851 28 R HN 0.274 nan 8.270 nan 0.000 0.434 29 E N 0.466 120.245 120.200 -0.703 0.000 2.076 29 E HA -0.144 4.209 4.350 0.005 0.000 0.190 29 E C 2.086 178.494 176.600 -0.320 0.000 0.979 29 E CA 1.146 57.236 56.400 -0.516 0.000 0.807 29 E CB -0.071 29.338 29.700 -0.486 0.000 0.761 29 E HN 0.526 nan 8.360 nan 0.000 0.454 30 Q N 0.023 119.659 119.800 -0.274 0.000 2.096 30 Q HA -0.039 4.304 4.340 0.005 0.000 0.197 30 Q C 1.777 177.656 176.000 -0.202 0.000 0.964 30 Q CA 1.588 57.271 55.803 -0.200 0.000 0.838 30 Q CB 0.493 29.128 28.738 -0.171 0.000 0.906 30 Q HN 0.236 nan 8.270 nan 0.000 0.444 31 V N -3.890 115.887 119.914 -0.228 0.000 3.329 31 V HA 0.332 4.456 4.120 0.005 0.000 0.317 31 V C 0.332 176.306 176.094 -0.201 0.000 1.495 31 V CA -0.543 61.646 62.300 -0.185 0.000 1.105 31 V CB 0.317 32.051 31.823 -0.149 0.000 0.985 31 V HN 0.288 nan 8.190 nan 0.000 0.475 32 R N 1.229 121.538 120.500 -0.318 0.000 3.301 32 R HA -0.265 4.078 4.340 0.005 0.000 0.249 32 R C -0.034 176.134 176.300 -0.221 0.000 0.964 32 R CA 1.236 57.104 56.100 -0.386 0.000 0.653 32 R CB -1.836 28.339 30.300 -0.207 0.000 1.043 32 R HN 0.889 nan 8.270 nan 0.000 0.454 33 Y N -3.477 116.758 120.300 -0.109 0.000 4.490 33 Y HA -0.310 4.244 4.550 0.006 0.000 0.233 33 Y C 0.314 176.168 175.900 -0.077 0.000 1.101 33 Y CA 0.809 58.855 58.100 -0.090 0.000 2.010 33 Y CB -1.168 37.244 38.460 -0.081 0.000 1.622 33 Y HN 0.441 nan 8.280 nan 0.000 0.675 34 D N 1.645 122.058 120.400 0.022 0.000 2.435 34 D HA 0.199 4.842 4.640 0.005 0.000 0.230 34 D C 0.822 177.118 176.300 -0.007 0.000 1.215 34 D CA 0.071 54.071 54.000 -0.000 0.000 0.947 34 D CB 0.206 40.989 40.800 -0.030 0.000 1.048 34 D HN 0.436 nan 8.370 nan 0.000 0.512 35 L N 2.098 123.325 121.223 0.008 0.000 2.201 35 L HA -0.090 4.253 4.340 0.005 0.000 0.212 35 L C 1.499 178.373 176.870 0.006 0.000 1.105 35 L CA 0.612 55.457 54.840 0.009 0.000 0.775 35 L CB -0.115 41.949 42.059 0.008 0.000 0.913 35 L HN 0.290 nan 8.230 nan 0.000 0.440 36 D N 0.637 121.034 120.400 -0.005 0.000 2.263 36 D HA -0.123 4.520 4.640 0.005 0.000 0.208 36 D C 2.109 178.403 176.300 -0.010 0.000 0.971 36 D CA 1.310 55.308 54.000 -0.004 0.000 0.867 36 D CB 0.175 40.968 40.800 -0.012 0.000 0.929 36 D HN 0.321 nan 8.370 nan 0.000 0.492 37 A N 0.080 122.883 122.820 -0.028 0.000 2.167 37 A HA 0.003 4.326 4.320 0.005 0.000 0.214 37 A C 1.286 178.830 177.584 -0.067 0.000 1.151 37 A CA 0.596 52.602 52.037 -0.052 0.000 0.735 37 A CB 0.246 19.200 19.000 -0.076 0.000 0.802 37 A HN -0.063 nan 8.150 nan 0.000 0.467 38 R N 0.580 121.056 120.500 -0.039 0.000 2.711 38 R HA 0.100 4.443 4.340 0.005 0.000 0.350 38 R C -1.275 175.034 176.300 0.016 0.000 1.146 38 R CA -0.520 55.566 56.100 -0.023 0.000 1.190 38 R CB -0.332 29.938 30.300 -0.049 0.000 1.312 38 R HN 0.397 nan 8.270 nan 0.000 0.635 39 D N 1.703 122.123 120.400 0.032 0.000 2.451 39 D HA -0.053 4.590 4.640 0.005 0.000 0.254 39 D C 1.505 177.829 176.300 0.040 0.000 1.204 39 D CA -0.009 54.031 54.000 0.066 0.000 0.896 39 D CB 0.727 41.570 40.800 0.071 0.000 1.136 39 D HN 0.444 nan 8.370 nan 0.000 0.499 40 I N 1.253 121.817 120.570 -0.009 0.000 3.564 40 I HA 0.139 4.312 4.170 0.005 0.000 0.294 40 I C 1.476 177.499 176.117 -0.158 0.000 1.289 40 I CA 0.060 61.294 61.300 -0.109 0.000 1.325 40 I CB -0.025 37.867 38.000 -0.179 0.000 1.039 40 I HN 0.287 nan 8.210 nan 0.000 0.474 41 A N 1.100 123.865 122.820 -0.092 0.000 2.238 41 A HA 0.644 4.967 4.320 0.005 0.000 0.208 41 A C 1.285 178.877 177.584 0.013 0.000 1.177 41 A CA 0.517 52.541 52.037 -0.022 0.000 0.804 41 A CB -0.406 18.667 19.000 0.121 0.000 0.823 41 A HN 0.570 nan 8.150 nan 0.000 0.482 42 A N -0.449 122.380 122.820 0.016 0.000 2.313 42 A HA 0.556 4.879 4.320 0.005 0.000 0.323 42 A C -0.853 176.742 177.584 0.018 0.000 1.133 42 A CA -0.494 51.556 52.037 0.022 0.000 0.847 42 A CB 0.496 19.516 19.000 0.033 0.000 1.308 42 A HN 0.139 nan 8.150 nan 0.000 0.475 43 D N 0.322 120.733 120.400 0.019 0.000 2.346 43 D HA 0.207 4.850 4.640 0.005 0.000 0.260 43 D C 0.074 176.392 176.300 0.030 0.000 1.252 43 D CA 0.299 54.309 54.000 0.017 0.000 0.895 43 D CB 0.681 41.486 40.800 0.008 0.000 1.097 43 D HN 0.282 nan 8.370 nan 0.000 0.489 44 Q N 2.399 122.221 119.800 0.037 0.000 2.189 44 Q HA 0.126 4.470 4.340 0.005 0.000 0.221 44 Q C 1.159 177.174 176.000 0.026 0.000 0.848 44 Q CA -0.056 55.790 55.803 0.072 0.000 1.007 44 Q CB 0.548 29.339 28.738 0.088 0.000 1.116 44 Q HN 0.414 nan 8.270 nan 0.000 0.481 45 S N 0.952 116.645 115.700 -0.011 0.000 2.442 45 S HA -0.117 4.356 4.470 0.005 0.000 0.236 45 S C 1.814 176.359 174.600 -0.092 0.000 1.007 45 S CA 0.988 59.172 58.200 -0.026 0.000 0.965 45 S CB 0.121 63.308 63.200 -0.021 0.000 0.773 45 S HN 0.532 nan 8.310 nan 0.000 0.504 46 A N 0.548 123.239 122.820 -0.215 0.000 2.119 46 A HA -0.073 4.251 4.320 0.005 0.000 0.217 46 A C 1.595 178.879 177.584 -0.499 0.000 1.153 46 A CA 1.022 52.820 52.037 -0.399 0.000 0.692 46 A CB -0.295 18.352 19.000 -0.589 0.000 0.799 46 A HN 0.560 nan 8.150 nan 0.000 0.458 47 H N -2.390 116.666 119.070 -0.023 0.000 3.091 47 H HA 0.447 5.006 4.556 0.005 0.000 0.249 47 H C -0.224 175.065 175.328 -0.065 0.000 0.985 47 H CA 0.187 56.210 56.048 -0.041 0.000 1.177 47 H CB 0.439 30.180 29.762 -0.034 0.000 1.456 47 H HN 0.298 nan 8.280 nan 0.000 0.467 48 L N -0.096 121.160 121.223 0.055 0.000 2.424 48 L HA 0.299 4.642 4.340 0.005 0.000 0.258 48 L C 0.778 177.673 176.870 0.041 0.000 0.995 48 L CA -0.670 54.178 54.840 0.014 0.000 0.821 48 L CB 2.805 44.906 42.059 0.070 0.000 1.383 48 L HN 0.045 nan 8.230 nan 0.000 0.410 49 H N -0.935 118.184 119.070 0.082 0.000 2.495 49 H HA 0.041 4.600 4.556 0.005 0.000 0.287 49 H C -0.230 175.089 175.328 -0.016 0.000 1.033 49 H CA 0.503 56.576 56.048 0.041 0.000 1.307 49 H CB 0.362 30.215 29.762 0.152 0.000 1.401 49 H HN 0.465 nan 8.280 nan 0.000 0.555 50 T N 1.219 115.872 114.554 0.164 0.000 2.829 50 T HA 0.346 4.699 4.350 0.005 0.000 0.280 50 T C -0.719 174.041 174.700 0.099 0.000 0.999 50 T CA -0.958 61.226 62.100 0.140 0.000 0.983 50 T CB 1.937 70.953 68.868 0.246 0.000 0.968 50 T HN 0.352 nan 8.240 nan 0.000 0.446 51 D N 0.860 121.304 120.400 0.073 0.000 2.665 51 D HA 0.311 4.954 4.640 0.005 0.000 0.287 51 D C 0.755 177.072 176.300 0.029 0.000 1.266 51 D CA -0.952 53.069 54.000 0.035 0.000 0.830 51 D CB 0.368 41.176 40.800 0.014 0.000 1.356 51 D HN 0.299 nan 8.370 nan 0.000 0.437 52 L N -0.108 121.101 121.223 -0.024 0.000 2.083 52 L HA -0.031 4.312 4.340 0.005 0.000 0.209 52 L C 2.450 179.326 176.870 0.011 0.000 1.083 52 L CA 1.806 56.637 54.840 -0.015 0.000 0.752 52 L CB -0.625 41.382 42.059 -0.086 0.000 0.899 52 L HN 0.662 nan 8.230 nan 0.000 0.433 53 A N 0.027 122.849 122.820 0.004 0.000 1.930 53 A HA -0.160 4.163 4.320 0.005 0.000 0.217 53 A C 2.386 179.981 177.584 0.019 0.000 1.175 53 A CA 1.226 53.270 52.037 0.011 0.000 0.627 53 A CB -0.378 18.626 19.000 0.007 0.000 0.815 53 A HN 0.309 nan 8.150 nan 0.000 0.443 54 R N -0.646 119.866 120.500 0.020 0.000 2.115 54 R HA 0.080 4.423 4.340 0.005 0.000 0.226 54 R C 1.946 178.271 176.300 0.042 0.000 1.100 54 R CA 0.980 57.091 56.100 0.019 0.000 0.980 54 R CB -0.410 29.890 30.300 0.001 0.000 0.875 54 R HN 0.483 nan 8.270 nan 0.000 0.445 55 L N 0.375 121.634 121.223 0.060 0.000 2.046 55 L HA -0.190 4.154 4.340 0.005 0.000 0.208 55 L C 2.497 179.408 176.870 0.068 0.000 1.077 55 L CA 1.161 56.052 54.840 0.085 0.000 0.747 55 L CB -0.321 41.799 42.059 0.101 0.000 0.896 55 L HN 0.085 nan 8.230 nan 0.000 0.432 56 R N -0.542 119.987 120.500 0.048 0.000 2.073 56 R HA -0.129 4.214 4.340 0.005 0.000 0.234 56 R C 2.499 178.822 176.300 0.038 0.000 1.134 56 R CA 1.574 57.695 56.100 0.035 0.000 0.952 56 R CB -1.329 28.984 30.300 0.023 0.000 0.850 56 R HN 0.245 nan 8.270 nan 0.000 0.433 57 S N 0.031 115.754 115.700 0.038 0.000 2.400 57 S HA -0.095 4.378 4.470 0.005 0.000 0.232 57 S C 1.881 176.520 174.600 0.065 0.000 1.025 57 S CA 1.450 59.673 58.200 0.038 0.000 0.993 57 S CB -0.364 62.852 63.200 0.025 0.000 0.808 57 S HN 0.567 nan 8.310 nan 0.000 0.478 58 G N -0.674 108.188 108.800 0.103 0.000 2.650 58 G HA2 0.325 4.288 3.960 0.005 0.000 0.214 58 G HA3 0.325 4.288 3.960 0.005 0.000 0.214 58 G C 1.040 176.051 174.900 0.185 0.000 1.136 58 G CA 0.421 45.647 45.100 0.209 0.000 0.789 58 G HN 1.238 nan 8.290 nan 0.000 0.536 59 G N -1.032 107.818 108.800 0.084 0.000 2.160 59 G HA2 -0.214 3.749 3.960 0.005 0.000 0.244 59 G HA3 -0.214 3.749 3.960 0.005 0.000 0.244 59 G C 0.125 175.013 174.900 -0.019 0.000 1.022 59 G CA 0.051 45.172 45.100 0.035 0.000 0.741 59 G HN 0.689 nan 8.290 nan 0.000 0.508 60 V N 0.359 120.256 119.914 -0.029 0.000 2.455 60 V HA 0.568 4.691 4.120 0.005 0.000 0.273 60 V C 1.538 177.636 176.094 0.005 0.000 1.045 60 V CA 1.008 63.262 62.300 -0.077 0.000 0.976 60 V CB 1.289 33.065 31.823 -0.078 0.000 0.993 60 V HN 0.588 nan 8.190 nan 0.000 0.475 61 G N 3.303 112.145 108.800 0.070 0.000 2.944 61 G HA2 0.579 4.542 3.960 0.005 0.000 0.220 61 G HA3 0.579 4.542 3.960 0.005 0.000 0.220 61 G C 0.274 175.318 174.900 0.240 0.000 1.100 61 G CA 0.717 45.910 45.100 0.154 0.000 0.780 61 G HN 0.977 nan 8.290 nan 0.000 0.539 62 A N -0.438 122.467 122.820 0.142 0.000 2.574 62 A HA 0.767 5.090 4.320 0.005 0.000 0.297 62 A C -1.711 175.777 177.584 -0.160 0.000 1.062 62 A CA -0.572 51.461 52.037 -0.006 0.000 0.686 62 A CB 2.017 20.978 19.000 -0.066 0.000 1.285 62 A HN 0.078 nan 8.150 nan 0.000 0.403 63 Q N 0.538 120.148 119.800 -0.317 0.000 2.274 63 Q HA 0.585 4.928 4.340 0.005 0.000 0.268 63 Q C -2.297 173.326 176.000 -0.630 0.000 1.015 63 Q CA -0.256 55.209 55.803 -0.564 0.000 0.775 63 Q CB 1.053 29.132 28.738 -1.098 0.000 1.256 63 Q HN 0.599 nan 8.270 nan 0.000 0.442 64 Y N 2.663 122.759 120.300 -0.340 0.000 2.539 64 Y HA 0.245 4.799 4.550 0.006 0.000 0.352 64 Y C -0.506 175.225 175.900 -0.282 0.000 1.004 64 Y CA 0.087 58.072 58.100 -0.193 0.000 1.278 64 Y CB 0.503 39.022 38.460 0.097 0.000 1.136 64 Y HN 0.517 nan 8.280 nan 0.000 0.528 65 W N 2.783 124.116 121.300 0.055 0.000 2.345 65 W HA 0.300 4.962 4.660 0.003 0.000 0.308 65 W C 0.550 177.043 176.519 -0.042 0.000 1.273 65 W CA -0.551 56.796 57.345 0.003 0.000 1.243 65 W CB 0.900 30.360 29.460 0.000 0.000 1.260 65 W HN 0.330 nan 8.180 nan 0.000 0.509 66 S N 2.862 118.631 115.700 0.115 0.000 2.531 66 S HA 0.201 4.674 4.470 0.005 0.000 0.279 66 S C 0.313 175.006 174.600 0.155 0.000 1.305 66 S CA -0.733 57.479 58.200 0.019 0.000 1.058 66 S CB 0.483 63.506 63.200 -0.295 0.000 0.899 66 S HN 0.571 nan 8.310 nan 0.000 0.493 67 V N 4.519 124.517 119.914 0.139 0.000 2.933 67 V HA 0.393 4.516 4.120 0.005 0.000 0.374 67 V C 0.094 176.282 176.094 0.156 0.000 1.321 67 V CA -0.943 61.449 62.300 0.153 0.000 1.290 67 V CB -1.696 30.175 31.823 0.079 0.000 1.346 67 V HN 0.865 nan 8.190 nan 0.000 0.560 68 Y N 2.085 122.425 120.300 0.067 0.000 3.059 68 Y HA 0.269 4.822 4.550 0.005 0.000 0.343 68 Y C 0.171 176.050 175.900 -0.036 0.000 1.273 68 Y CA 1.178 59.254 58.100 -0.041 0.000 1.572 68 Y CB 0.647 39.018 38.460 -0.149 0.000 1.228 68 Y HN 0.495 nan 8.280 nan 0.000 0.610 69 V N 4.222 123.509 119.914 -1.044 0.000 3.159 69 V HA 0.635 4.758 4.120 0.005 0.000 0.308 69 V C -0.634 174.700 176.094 -1.266 0.000 1.190 69 V CA -1.732 60.003 62.300 -0.942 0.000 1.037 69 V CB 1.859 33.574 31.823 -0.180 0.000 1.060 69 V HN 0.847 nan 8.190 nan 0.000 0.437 70 R N 1.158 121.201 120.500 -0.762 0.000 2.594 70 R HA 0.418 4.761 4.340 0.005 0.000 0.272 70 R C 1.161 177.296 176.300 -0.276 0.000 1.074 70 R CA 0.500 56.335 56.100 -0.441 0.000 1.105 70 R CB 1.133 31.372 30.300 -0.101 0.000 1.008 70 R HN 1.047 nan 8.270 nan 0.000 0.472 71 S N -0.316 115.140 115.700 -0.406 0.000 2.577 71 S HA -0.020 4.453 4.470 0.005 0.000 0.219 71 S C 0.392 174.856 174.600 -0.228 0.000 0.962 71 S CA -0.098 57.741 58.200 -0.601 0.000 0.921 71 S CB 0.137 62.756 63.200 -0.969 0.000 0.789 71 S HN 0.736 nan 8.310 nan 0.000 0.497 72 D N 1.006 121.338 120.400 -0.113 0.000 2.462 72 D HA 0.293 4.936 4.640 0.005 0.000 0.221 72 D C 0.100 176.391 176.300 -0.014 0.000 1.173 72 D CA -0.292 53.678 54.000 -0.049 0.000 0.831 72 D CB -0.047 40.738 40.800 -0.024 0.000 1.001 72 D HN 0.385 nan 8.370 nan 0.000 0.499 73 L N 0.668 121.889 121.223 -0.004 0.000 2.393 73 L HA 0.499 4.842 4.340 0.005 0.000 0.260 73 L C -2.217 174.672 176.870 0.031 0.000 1.002 73 L CA -1.994 52.860 54.840 0.025 0.000 0.818 73 L CB 2.279 44.369 42.059 0.052 0.000 1.369 73 L HN -0.204 nan 8.230 nan 0.000 0.412 74 P HA 0.191 nan 4.420 nan 0.000 0.274 74 P C 0.365 177.693 177.300 0.047 0.000 1.246 74 P CA 0.100 63.222 63.100 0.036 0.000 0.795 74 P CB 0.856 32.573 31.700 0.028 0.000 1.006 75 G N 0.002 108.830 108.800 0.047 0.000 2.225 75 G HA2 -0.158 3.805 3.960 0.005 0.000 0.264 75 G HA3 -0.158 3.805 3.960 0.005 0.000 0.264 75 G C 0.943 175.879 174.900 0.059 0.000 1.060 75 G CA 0.399 45.528 45.100 0.049 0.000 0.833 75 G HN 0.746 nan 8.290 nan 0.000 0.498 76 A N -1.098 121.763 122.820 0.070 0.000 1.972 76 A HA 0.204 4.527 4.320 0.005 0.000 0.219 76 A C 2.560 180.170 177.584 0.043 0.000 1.169 76 A CA 2.478 54.560 52.037 0.075 0.000 0.635 76 A CB -0.185 18.896 19.000 0.135 0.000 0.810 76 A HN 1.138 nan 8.150 nan 0.000 0.446 77 V N -0.574 119.366 119.914 0.042 0.000 2.323 77 V HA -0.202 3.921 4.120 0.005 0.000 0.244 77 V C 2.719 178.830 176.094 0.029 0.000 1.041 77 V CA 2.395 64.713 62.300 0.030 0.000 1.025 77 V CB -1.327 30.517 31.823 0.035 0.000 0.656 77 V HN 0.578 nan 8.190 nan 0.000 0.451 78 T N 0.793 115.367 114.554 0.034 0.000 2.665 78 T HA -0.258 4.095 4.350 0.005 0.000 0.268 78 T C 2.032 176.757 174.700 0.042 0.000 1.035 78 T CA 1.955 64.074 62.100 0.032 0.000 1.151 78 T CB -0.509 68.379 68.868 0.034 0.000 0.862 78 T HN 0.575 nan 8.240 nan 0.000 0.438 79 A N 1.006 123.864 122.820 0.065 0.000 1.972 79 A HA -0.103 4.221 4.320 0.005 0.000 0.219 79 A C 2.551 180.191 177.584 0.094 0.000 1.169 79 A CA 1.969 54.069 52.037 0.105 0.000 0.635 79 A CB -1.123 17.962 19.000 0.141 0.000 0.810 79 A HN 0.489 nan 8.150 nan 0.000 0.446 80 T N 0.627 115.210 114.554 0.049 0.000 2.746 80 T HA -0.082 4.271 4.350 0.005 0.000 0.267 80 T C 1.747 176.456 174.700 0.015 0.000 1.039 80 T CA 1.457 63.574 62.100 0.028 0.000 1.142 80 T CB -0.379 68.485 68.868 -0.007 0.000 0.866 80 T HN 0.406 nan 8.240 nan 0.000 0.444 81 L N 0.599 121.824 121.223 0.004 0.000 2.141 81 L HA -0.065 4.278 4.340 0.005 0.000 0.209 81 L C 2.634 179.469 176.870 -0.058 0.000 1.094 81 L CA 1.299 56.127 54.840 -0.021 0.000 0.763 81 L CB -0.570 41.479 42.059 -0.016 0.000 0.908 81 L HN 0.327 nan 8.230 nan 0.000 0.437 82 E N -0.503 119.665 120.200 -0.052 0.000 2.107 82 E HA -0.190 4.164 4.350 0.005 0.000 0.191 82 E C 2.302 178.739 176.600 -0.271 0.000 0.982 82 E CA 0.622 56.926 56.400 -0.159 0.000 0.809 82 E CB 0.048 29.725 29.700 -0.038 0.000 0.756 82 E HN 0.445 nan 8.360 nan 0.000 0.459 83 Q N 0.403 120.177 119.800 -0.043 0.000 2.050 83 Q HA -0.135 4.208 4.340 0.005 0.000 0.202 83 Q C 2.337 178.308 176.000 -0.049 0.000 0.980 83 Q CA 1.043 56.863 55.803 0.028 0.000 0.840 83 Q CB -0.131 28.705 28.738 0.164 0.000 0.898 83 Q HN 0.391 nan 8.270 nan 0.000 0.424 84 I N 0.881 121.422 120.570 -0.048 0.000 2.226 84 I HA -0.279 3.894 4.170 0.005 0.000 0.245 84 I C 2.098 178.152 176.117 -0.106 0.000 1.100 84 I CA 1.470 62.737 61.300 -0.056 0.000 1.374 84 I CB -0.279 37.696 38.000 -0.041 0.000 1.057 84 I HN 0.189 nan 8.210 nan 0.000 0.413 85 D N 0.068 120.378 120.400 -0.150 0.000 2.149 85 D HA -0.250 4.394 4.640 0.005 0.000 0.198 85 D C 2.330 178.494 176.300 -0.227 0.000 0.990 85 D CA 1.272 55.164 54.000 -0.180 0.000 0.839 85 D CB -0.075 40.601 40.800 -0.207 0.000 0.948 85 D HN 0.414 nan 8.370 nan 0.000 0.460 86 C N -0.780 118.328 119.300 -0.320 0.000 2.413 86 C HA -0.122 4.342 4.460 0.005 0.000 0.276 86 C C 2.748 177.624 174.990 -0.190 0.000 1.236 86 C CA 1.090 59.937 59.018 -0.285 0.000 1.735 86 C CB -1.131 26.455 27.740 -0.257 0.000 2.031 86 C HN 0.284 nan 8.230 nan 0.000 0.474 87 V N 1.915 121.727 119.914 -0.170 0.000 2.295 87 V HA -0.160 3.963 4.120 0.005 0.000 0.246 87 V C 2.927 178.920 176.094 -0.168 0.000 1.049 87 V CA 2.171 64.343 62.300 -0.213 0.000 1.024 87 V CB -0.989 30.754 31.823 -0.133 0.000 0.648 87 V HN 0.518 nan 8.190 nan 0.000 0.447 88 R N 0.724 121.152 120.500 -0.121 0.000 2.091 88 R HA -0.158 4.185 4.340 0.005 0.000 0.238 88 R C 2.391 178.631 176.300 -0.099 0.000 1.136 88 R CA 1.794 57.837 56.100 -0.094 0.000 0.959 88 R CB -0.465 29.786 30.300 -0.083 0.000 0.856 88 R HN 0.476 nan 8.270 nan 0.000 0.437 89 R N 0.013 120.443 120.500 -0.118 0.000 2.092 89 R HA -0.045 4.299 4.340 0.005 0.000 0.231 89 R C 2.538 178.774 176.300 -0.107 0.000 1.119 89 R CA 1.270 57.303 56.100 -0.111 0.000 0.970 89 R CB -0.362 29.869 30.300 -0.115 0.000 0.864 89 R HN 0.225 nan 8.270 nan 0.000 0.440 90 L N 0.508 121.662 121.223 -0.114 0.000 2.046 90 L HA -0.200 4.143 4.340 0.005 0.000 0.208 90 L C 2.383 179.250 176.870 -0.005 0.000 1.077 90 L CA 1.347 56.151 54.840 -0.059 0.000 0.747 90 L CB -0.393 41.552 42.059 -0.191 0.000 0.896 90 L HN 0.161 nan 8.230 nan 0.000 0.432 91 I N -0.270 120.266 120.570 -0.057 0.000 2.226 91 I HA -0.304 3.870 4.170 0.005 0.000 0.245 91 I C 2.023 178.127 176.117 -0.021 0.000 1.100 91 I CA 1.251 62.545 61.300 -0.009 0.000 1.374 91 I CB -0.407 37.586 38.000 -0.012 0.000 1.057 91 I HN 0.263 nan 8.210 nan 0.000 0.413 92 D N 0.616 120.980 120.400 -0.060 0.000 2.178 92 D HA -0.118 4.525 4.640 0.005 0.000 0.202 92 D C 2.310 178.534 176.300 -0.126 0.000 0.974 92 D CA 1.004 54.959 54.000 -0.075 0.000 0.841 92 D CB -0.164 40.589 40.800 -0.078 0.000 0.953 92 D HN 0.282 nan 8.370 nan 0.000 0.478 93 R N -0.392 119.979 120.500 -0.215 0.000 2.189 93 R HA 0.003 4.346 4.340 0.005 0.000 0.218 93 R C 0.449 176.402 176.300 -0.578 0.000 1.074 93 R CA 0.754 56.593 56.100 -0.436 0.000 0.991 93 R CB 0.196 30.108 30.300 -0.647 0.000 0.883 93 R HN 0.297 nan 8.270 nan 0.000 0.457 94 H N -0.427 118.626 119.070 -0.028 0.000 2.471 94 H HA 0.172 4.731 4.556 0.005 0.000 0.234 94 H C -1.969 173.358 175.328 -0.002 0.000 1.388 94 H CA -1.710 54.331 56.048 -0.013 0.000 1.198 94 H CB 1.017 30.773 29.762 -0.011 0.000 1.714 94 H HN 0.114 nan 8.280 nan 0.000 0.536 95 P HA -0.068 nan 4.420 nan 0.000 0.223 95 P C 1.719 179.047 177.300 0.048 0.000 1.151 95 P CA 0.834 63.959 63.100 0.041 0.000 0.787 95 P CB 0.091 31.796 31.700 0.008 0.000 0.788 96 G N 0.409 109.242 108.800 0.055 0.000 2.443 96 G HA2 -0.196 3.768 3.960 0.005 0.000 0.219 96 G HA3 -0.196 3.768 3.960 0.005 0.000 0.219 96 G C 1.223 176.155 174.900 0.053 0.000 1.131 96 G CA 0.665 45.793 45.100 0.047 0.000 0.775 96 G HN 0.283 nan 8.290 nan 0.000 0.547 97 E N -1.175 119.071 120.200 0.076 0.000 2.421 97 E HA 0.334 4.687 4.350 0.005 0.000 0.209 97 E C 0.463 177.113 176.600 0.085 0.000 0.871 97 E CA -0.066 56.375 56.400 0.069 0.000 1.064 97 E CB 0.555 30.290 29.700 0.059 0.000 1.075 97 E HN 0.243 nan 8.360 nan 0.000 0.513 98 L N 0.781 122.065 121.223 0.102 0.000 2.362 98 L HA 0.588 4.931 4.340 0.005 0.000 0.271 98 L C -0.374 176.549 176.870 0.088 0.000 1.002 98 L CA -0.941 53.969 54.840 0.117 0.000 0.818 98 L CB 2.181 44.325 42.059 0.142 0.000 1.298 98 L HN -0.121 nan 8.230 nan 0.000 0.420 99 R N 1.999 122.551 120.500 0.088 0.000 2.502 99 R HA 0.665 5.008 4.340 0.005 0.000 0.300 99 R C -0.777 175.558 176.300 0.058 0.000 0.984 99 R CA -0.511 55.625 56.100 0.060 0.000 0.882 99 R CB 1.896 32.227 30.300 0.052 0.000 1.180 99 R HN 0.783 nan 8.270 nan 0.000 0.444 100 A N 2.922 125.765 122.820 0.038 0.000 2.511 100 A HA 0.489 4.812 4.320 0.005 0.000 0.242 100 A C -0.383 177.207 177.584 0.009 0.000 1.069 100 A CA 0.279 52.331 52.037 0.025 0.000 0.763 100 A CB 0.403 19.406 19.000 0.006 0.000 1.001 100 A HN 0.794 nan 8.150 nan 0.000 0.498 101 A N 2.216 125.029 122.820 -0.011 0.000 2.374 101 A HA 0.645 4.968 4.320 0.005 0.000 0.305 101 A C 0.175 177.722 177.584 -0.062 0.000 1.053 101 A CA -0.513 51.504 52.037 -0.034 0.000 0.726 101 A CB 0.862 19.832 19.000 -0.051 0.000 1.229 101 A HN 0.854 nan 8.150 nan 0.000 0.431 102 L N 1.195 122.389 121.223 -0.048 0.000 2.672 102 L HA 0.224 4.567 4.340 0.005 0.000 0.236 102 L C 0.913 177.766 176.870 -0.028 0.000 1.092 102 L CA 0.830 55.632 54.840 -0.063 0.000 0.887 102 L CB 0.453 42.470 42.059 -0.070 0.000 1.168 102 L HN 0.874 nan 8.230 nan 0.000 0.502 103 T N -5.166 109.383 114.554 -0.008 0.000 2.865 103 T HA 0.601 4.954 4.350 0.005 0.000 0.294 103 T C 0.761 175.469 174.700 0.013 0.000 1.119 103 T CA -0.073 62.039 62.100 0.021 0.000 1.007 103 T CB 2.272 71.161 68.868 0.035 0.000 1.225 103 T HN -0.107 nan 8.240 nan 0.000 0.515 104 A N 0.650 123.484 122.820 0.025 0.000 1.933 104 A HA 0.259 4.582 4.320 0.005 0.000 0.218 104 A C 2.522 180.135 177.584 0.048 0.000 1.175 104 A CA 1.964 54.010 52.037 0.016 0.000 0.628 104 A CB -1.495 17.519 19.000 0.024 0.000 0.814 104 A HN 1.372 nan 8.150 nan 0.000 0.444 105 A N -0.121 122.731 122.820 0.054 0.000 1.972 105 A HA -0.167 4.157 4.320 0.005 0.000 0.219 105 A C 1.712 179.338 177.584 0.070 0.000 1.169 105 A CA 1.857 53.934 52.037 0.068 0.000 0.635 105 A CB -0.480 18.553 19.000 0.054 0.000 0.810 105 A HN 0.461 nan 8.150 nan 0.000 0.446 106 D N -0.429 120.002 120.400 0.052 0.000 2.149 106 D HA -0.091 4.552 4.640 0.005 0.000 0.201 106 D C 2.013 178.359 176.300 0.077 0.000 0.972 106 D CA 1.246 55.274 54.000 0.047 0.000 0.835 106 D CB -0.335 40.477 40.800 0.019 0.000 0.966 106 D HN 0.496 nan 8.370 nan 0.000 0.476 107 M N 0.373 120.019 119.600 0.076 0.000 2.117 107 M HA -0.115 4.368 4.480 0.005 0.000 0.262 107 M C 1.904 178.421 176.300 0.361 0.000 1.065 107 M CA 1.107 56.493 55.300 0.144 0.000 1.114 107 M CB -0.013 32.557 32.600 -0.049 0.000 1.361 107 M HN -0.129 nan 8.290 nan 0.000 0.408 108 E N 0.430 120.813 120.200 0.306 0.000 2.152 108 E HA -0.076 4.278 4.350 0.005 0.000 0.192 108 E C 2.162 178.852 176.600 0.150 0.000 0.983 108 E CA 1.291 57.876 56.400 0.308 0.000 0.818 108 E CB -0.295 29.549 29.700 0.241 0.000 0.758 108 E HN 0.486 nan 8.360 nan 0.000 0.467 109 A N 1.666 124.554 122.820 0.114 0.000 1.883 109 A HA -0.135 4.188 4.320 0.005 0.000 0.217 109 A C 2.444 180.061 177.584 0.055 0.000 1.186 109 A CA 2.163 54.239 52.037 0.065 0.000 0.624 109 A CB -0.625 18.406 19.000 0.053 0.000 0.822 109 A HN 0.270 nan 8.150 nan 0.000 0.444 110 A N -0.346 122.526 122.820 0.086 0.000 1.902 110 A HA -0.190 4.133 4.320 0.005 0.000 0.217 110 A C 2.248 179.854 177.584 0.036 0.000 1.181 110 A CA 1.898 53.980 52.037 0.075 0.000 0.623 110 A CB -0.510 18.557 19.000 0.113 0.000 0.818 110 A HN 0.572 nan 8.150 nan 0.000 0.443 111 R N -0.395 120.123 120.500 0.029 0.000 2.096 111 R HA -0.095 4.248 4.340 0.005 0.000 0.235 111 R C 2.240 178.446 176.300 -0.157 0.000 1.127 111 R CA 1.482 57.482 56.100 -0.168 0.000 0.968 111 R CB -0.411 29.613 30.300 -0.460 0.000 0.861 111 R HN 0.437 nan 8.270 nan 0.000 0.440 112 A N 0.823 123.590 122.820 -0.089 0.000 1.933 112 A HA -0.164 4.159 4.320 0.005 0.000 0.218 112 A C 1.789 179.336 177.584 -0.061 0.000 1.175 112 A CA 1.620 53.608 52.037 -0.080 0.000 0.628 112 A CB -0.332 18.644 19.000 -0.040 0.000 0.814 112 A HN 0.524 nan 8.150 nan 0.000 0.444 113 E N -1.689 118.490 120.200 -0.035 0.000 2.358 113 E HA 0.211 4.564 4.350 0.005 0.000 0.195 113 E C 1.129 177.712 176.600 -0.028 0.000 1.010 113 E CA 0.304 56.690 56.400 -0.022 0.000 0.856 113 E CB -0.124 29.575 29.700 -0.002 0.000 0.795 113 E HN 0.756 nan 8.360 nan 0.000 0.504 114 G N 1.877 110.651 108.800 -0.043 0.000 2.160 114 G HA2 -0.296 3.667 3.960 0.005 0.000 0.244 114 G HA3 -0.296 3.667 3.960 0.005 0.000 0.244 114 G C -0.005 174.889 174.900 -0.010 0.000 1.022 114 G CA 0.075 45.150 45.100 -0.041 0.000 0.741 114 G HN 0.083 nan 8.290 nan 0.000 0.508 115 R N -0.874 119.631 120.500 0.009 0.000 2.720 115 R HA 0.641 4.984 4.340 0.005 0.000 0.272 115 R C 0.357 176.692 176.300 0.057 0.000 0.991 115 R CA -1.024 55.098 56.100 0.036 0.000 1.010 115 R CB 1.253 31.579 30.300 0.043 0.000 1.141 115 R HN 0.217 nan 8.270 nan 0.000 0.494 116 I N 2.220 122.837 120.570 0.078 0.000 2.322 116 I HA 0.116 4.289 4.170 0.005 0.000 0.292 116 I C 0.588 176.770 176.117 0.109 0.000 1.060 116 I CA -0.189 61.170 61.300 0.098 0.000 1.309 116 I CB 1.220 39.289 38.000 0.114 0.000 1.415 116 I HN 0.602 nan 8.210 nan 0.000 0.492 117 A N 5.191 128.069 122.820 0.097 0.000 2.524 117 A HA 0.261 4.585 4.320 0.005 0.000 0.250 117 A C 0.262 177.855 177.584 0.016 0.000 1.078 117 A CA 0.165 52.235 52.037 0.056 0.000 0.761 117 A CB -0.011 19.018 19.000 0.048 0.000 1.012 117 A HN 0.664 nan 8.150 nan 0.000 0.500 118 S N 2.507 118.248 115.700 0.068 0.000 2.520 118 S HA 0.549 5.022 4.470 0.005 0.000 0.324 118 S C -0.370 174.276 174.600 0.075 0.000 1.069 118 S CA -0.325 57.989 58.200 0.191 0.000 1.121 118 S CB 0.180 63.609 63.200 0.383 0.000 0.971 118 S HN 0.551 nan 8.310 nan 0.000 0.463 119 L N 2.700 123.866 121.223 -0.095 0.000 2.298 119 L HA 0.685 5.028 4.340 0.005 0.000 0.268 119 L C -0.060 176.808 176.870 -0.003 0.000 1.010 119 L CA -0.588 54.139 54.840 -0.188 0.000 0.812 119 L CB 0.896 42.559 42.059 -0.660 0.000 1.331 119 L HN 0.438 nan 8.230 nan 0.000 0.450 120 M N -0.119 119.487 119.600 0.009 0.000 2.464 120 M HA 0.650 5.133 4.480 0.005 0.000 0.308 120 M C -0.464 175.773 176.300 -0.105 0.000 1.127 120 M CA -0.466 54.852 55.300 0.029 0.000 0.913 120 M CB 2.247 34.856 32.600 0.015 0.000 1.689 120 M HN 0.636 nan 8.290 nan 0.000 0.445 121 G N 1.275 109.871 108.800 -0.341 0.000 2.666 121 G HA2 0.742 4.705 3.960 0.005 0.000 0.303 121 G HA3 0.742 4.705 3.960 0.005 0.000 0.303 121 G C -1.229 173.463 174.900 -0.346 0.000 1.412 121 G CA -0.545 43.959 45.100 -0.992 0.000 0.979 121 G HN 0.868 nan 8.290 nan 0.000 0.507 122 A N 1.787 124.534 122.820 -0.122 0.000 2.354 122 A HA 0.667 4.990 4.320 0.005 0.000 0.269 122 A C 0.213 177.913 177.584 0.193 0.000 1.109 122 A CA -0.442 51.623 52.037 0.046 0.000 0.800 122 A CB 0.791 19.813 19.000 0.036 0.000 1.045 122 A HN 0.655 nan 8.150 nan 0.000 0.489 123 E N 1.556 121.884 120.200 0.213 0.000 2.561 123 E HA 0.475 4.828 4.350 0.005 0.000 0.225 123 E C -0.086 176.642 176.600 0.214 0.000 1.035 123 E CA 0.158 56.752 56.400 0.323 0.000 0.904 123 E CB 0.133 30.122 29.700 0.481 0.000 1.291 123 E HN 1.388 nan 8.360 nan 0.000 0.444 124 G N 0.913 109.807 108.800 0.157 0.000 2.931 124 G HA2 -0.077 3.886 3.960 0.005 0.000 0.675 124 G HA3 -0.077 3.886 3.960 0.005 0.000 0.675 124 G C 0.495 175.390 174.900 -0.009 0.000 1.339 124 G CA -0.477 44.715 45.100 0.154 0.000 0.866 124 G HN 0.447 nan 8.290 nan 0.000 0.616 125 G N 1.330 110.191 108.800 0.101 0.000 2.470 125 G HA2 -0.091 3.872 3.960 0.005 0.000 0.220 125 G HA3 -0.091 3.872 3.960 0.005 0.000 0.220 125 G C 1.458 176.498 174.900 0.233 0.000 1.121 125 G CA 1.754 47.003 45.100 0.249 0.000 0.766 125 G HN 1.366 nan 8.290 nan 0.000 0.553 126 H N 0.155 119.265 119.070 0.067 0.000 2.489 126 H HA 0.029 4.588 4.556 0.006 0.000 0.295 126 H C 2.057 177.440 175.328 0.091 0.000 1.082 126 H CA 1.232 57.321 56.048 0.067 0.000 1.295 126 H CB -0.646 29.111 29.762 -0.009 0.000 1.380 126 H HN 0.255 nan 8.280 nan 0.000 0.548 127 S N 1.134 116.608 115.700 -0.375 0.000 2.469 127 S HA -0.026 4.447 4.470 0.005 0.000 0.238 127 S C 2.073 176.673 174.600 -0.000 0.000 0.998 127 S CA 1.072 59.150 58.200 -0.203 0.000 0.957 127 S CB -0.319 62.751 63.200 -0.217 0.000 0.764 127 S HN 0.731 nan 8.310 nan 0.000 0.514 128 I N -1.778 118.853 120.570 0.102 0.000 3.956 128 I HA 0.339 4.512 4.170 0.005 0.000 0.333 128 I C 0.089 176.306 176.117 0.166 0.000 1.302 128 I CA 0.016 61.399 61.300 0.138 0.000 1.122 128 I CB 0.012 38.110 38.000 0.164 0.000 1.013 128 I HN -0.089 nan 8.210 nan 0.000 0.405 129 D N 3.329 123.840 120.400 0.185 0.000 2.686 129 D HA -0.282 4.361 4.640 0.005 0.000 0.235 129 D C 0.080 176.482 176.300 0.170 0.000 1.160 129 D CA 1.077 55.175 54.000 0.163 0.000 0.645 129 D CB -1.294 39.567 40.800 0.101 0.000 1.039 129 D HN 0.699 nan 8.370 nan 0.000 0.423 130 N N -1.111 117.760 118.700 0.284 0.000 2.714 130 N HA -0.243 4.500 4.740 0.005 0.000 0.250 130 N C -0.721 174.876 175.510 0.144 0.000 1.117 130 N CA 1.297 54.481 53.050 0.224 0.000 0.719 130 N CB -1.486 37.010 38.487 0.016 0.000 1.081 130 N HN 0.428 nan 8.380 nan 0.000 0.557 131 S N -0.055 115.756 115.700 0.186 0.000 2.596 131 S HA 0.536 5.009 4.470 0.005 0.000 0.318 131 S C 1.174 175.846 174.600 0.119 0.000 1.097 131 S CA -0.790 57.491 58.200 0.136 0.000 1.080 131 S CB 0.713 63.963 63.200 0.083 0.000 0.991 131 S HN 0.239 nan 8.310 nan 0.000 0.471 132 L N 4.079 125.368 121.223 0.110 0.000 2.141 132 L HA -0.001 4.342 4.340 0.005 0.000 0.209 132 L C 2.806 179.681 176.870 0.008 0.000 1.094 132 L CA 1.390 56.235 54.840 0.009 0.000 0.763 132 L CB -0.650 41.390 42.059 -0.033 0.000 0.908 132 L HN 0.791 nan 8.230 nan 0.000 0.437 133 A N -0.252 122.584 122.820 0.027 0.000 1.933 133 A HA -0.186 4.137 4.320 0.005 0.000 0.218 133 A C 2.370 179.973 177.584 0.032 0.000 1.175 133 A CA 2.269 54.320 52.037 0.023 0.000 0.628 133 A CB -0.771 18.244 19.000 0.024 0.000 0.814 133 A HN 0.364 nan 8.150 nan 0.000 0.444 134 T N -0.048 114.531 114.554 0.043 0.000 2.777 134 T HA -0.096 4.257 4.350 0.005 0.000 0.266 134 T C 1.833 176.565 174.700 0.053 0.000 1.040 134 T CA 1.367 63.496 62.100 0.049 0.000 1.141 134 T CB -0.343 68.561 68.868 0.059 0.000 0.868 134 T HN 0.354 nan 8.240 nan 0.000 0.444 135 L N 1.373 122.624 121.223 0.047 0.000 2.042 135 L HA -0.076 4.267 4.340 0.005 0.000 0.210 135 L C 2.450 179.359 176.870 0.065 0.000 1.076 135 L CA 1.772 56.640 54.840 0.047 0.000 0.749 135 L CB -0.343 41.716 42.059 -0.000 0.000 0.893 135 L HN 0.068 nan 8.230 nan 0.000 0.432 136 R N -0.682 119.843 120.500 0.042 0.000 2.092 136 R HA -0.067 4.276 4.340 0.005 0.000 0.231 136 R C 2.239 178.599 176.300 0.100 0.000 1.119 136 R CA 1.116 57.250 56.100 0.057 0.000 0.970 136 R CB -0.577 29.732 30.300 0.015 0.000 0.864 136 R HN 0.548 nan 8.270 nan 0.000 0.440 137 A N 1.307 124.169 122.820 0.070 0.000 1.898 137 A HA -0.092 4.231 4.320 0.005 0.000 0.216 137 A C 2.167 179.791 177.584 0.067 0.000 1.181 137 A CA 0.975 53.050 52.037 0.062 0.000 0.620 137 A CB -0.441 18.584 19.000 0.041 0.000 0.819 137 A HN 0.150 nan 8.150 nan 0.000 0.442 138 L N -2.165 119.102 121.223 0.073 0.000 2.046 138 L HA -0.207 4.136 4.340 0.005 0.000 0.208 138 L C 2.591 179.506 176.870 0.074 0.000 1.077 138 L CA 1.890 56.766 54.840 0.060 0.000 0.747 138 L CB -0.752 41.344 42.059 0.062 0.000 0.896 138 L HN 0.586 nan 8.230 nan 0.000 0.432 139 Y N 0.936 121.243 120.300 0.012 0.000 2.165 139 Y HA -0.323 4.229 4.550 0.004 0.000 0.286 139 Y C 2.559 178.466 175.900 0.012 0.000 1.155 139 Y CA 1.588 59.697 58.100 0.015 0.000 1.164 139 Y CB -0.199 38.269 38.460 0.013 0.000 0.978 139 Y HN 0.123 nan 8.280 nan 0.000 0.513 140 A N -0.065 122.836 122.820 0.136 0.000 1.972 140 A HA -0.160 4.163 4.320 0.005 0.000 0.219 140 A C 2.095 179.661 177.584 -0.030 0.000 1.169 140 A CA 1.795 53.871 52.037 0.065 0.000 0.635 140 A CB -1.055 17.996 19.000 0.084 0.000 0.810 140 A HN 0.553 nan 8.150 nan 0.000 0.446 141 L N -1.745 119.458 121.223 -0.033 0.000 2.554 141 L HA 0.191 4.534 4.340 0.005 0.000 0.226 141 L C 1.654 178.473 176.870 -0.085 0.000 1.137 141 L CA 0.623 55.435 54.840 -0.048 0.000 0.863 141 L CB 0.010 42.053 42.059 -0.028 0.000 0.985 141 L HN 0.600 nan 8.230 nan 0.000 0.451 142 G N -0.862 107.845 108.800 -0.156 0.000 2.205 142 G HA2 -0.200 3.763 3.960 0.005 0.000 0.180 142 G HA3 -0.200 3.763 3.960 0.005 0.000 0.180 142 G C 0.150 174.944 174.900 -0.177 0.000 1.004 142 G CA -0.323 44.664 45.100 -0.188 0.000 0.670 142 G HN -0.004 nan 8.290 nan 0.000 0.496 143 V N 1.959 121.791 119.914 -0.137 0.000 2.572 143 V HA 0.388 4.511 4.120 0.005 0.000 0.291 143 V C 1.364 177.428 176.094 -0.050 0.000 1.039 143 V CA 0.250 62.509 62.300 -0.068 0.000 1.055 143 V CB 1.329 33.145 31.823 -0.011 0.000 0.969 143 V HN 0.320 nan 8.190 nan 0.000 0.482 144 R N 3.259 123.775 120.500 0.027 0.000 2.509 144 R HA 0.212 4.555 4.340 0.005 0.000 0.297 144 R C -0.468 175.992 176.300 0.266 0.000 0.951 144 R CA 0.123 56.314 56.100 0.152 0.000 1.103 144 R CB 0.794 31.202 30.300 0.180 0.000 1.283 144 R HN 0.807 nan 8.270 nan 0.000 0.534 145 Y N -1.813 118.575 120.300 0.147 0.000 2.615 145 Y HA 0.721 5.274 4.550 0.005 0.000 0.341 145 Y C -1.061 174.893 175.900 0.090 0.000 1.089 145 Y CA -1.968 56.174 58.100 0.070 0.000 1.049 145 Y CB 1.301 39.730 38.460 -0.052 0.000 1.296 145 Y HN -0.173 nan 8.280 nan 0.000 0.470 146 M N 2.701 122.529 119.600 0.380 0.000 2.267 146 M HA 0.461 4.945 4.480 0.005 0.000 0.289 146 M C -1.522 174.951 176.300 0.288 0.000 1.043 146 M CA -0.426 55.061 55.300 0.312 0.000 0.928 146 M CB 2.077 34.799 32.600 0.204 0.000 1.613 146 M HN 0.906 nan 8.290 nan 0.000 0.450 147 T N 5.499 120.244 114.554 0.319 0.000 2.834 147 T HA 0.215 4.568 4.350 0.005 0.000 0.298 147 T C 1.468 176.267 174.700 0.165 0.000 0.966 147 T CA -0.311 61.910 62.100 0.203 0.000 1.141 147 T CB 0.522 69.546 68.868 0.260 0.000 0.905 147 T HN 0.669 nan 8.240 nan 0.000 0.535 148 L N 2.198 123.490 121.223 0.114 0.000 2.156 148 L HA 0.051 4.394 4.340 0.005 0.000 0.208 148 L C 1.721 178.586 176.870 -0.008 0.000 1.095 148 L CA 0.740 55.658 54.840 0.130 0.000 0.770 148 L CB -0.526 41.621 42.059 0.147 0.000 0.914 148 L HN 0.764 nan 8.230 nan 0.000 0.439 149 T N -5.370 109.195 114.554 0.019 0.000 2.887 149 T HA 0.298 4.651 4.350 0.005 0.000 0.292 149 T C -0.100 174.666 174.700 0.110 0.000 1.087 149 T CA -0.764 61.347 62.100 0.019 0.000 1.009 149 T CB 2.677 71.516 68.868 -0.048 0.000 1.203 149 T HN 0.046 nan 8.240 nan 0.000 0.518 150 H N 0.440 119.507 119.070 -0.005 0.000 3.584 150 H HA 0.399 4.958 4.556 0.005 0.000 0.154 150 H C 0.905 176.197 175.328 -0.060 0.000 1.584 150 H CA -0.230 55.712 56.048 -0.176 0.000 1.585 150 H CB 0.700 30.444 29.762 -0.031 0.000 0.705 150 H HN 0.742 nan 8.280 nan 0.000 0.748 151 N N -0.040 118.397 118.700 -0.438 0.000 2.463 151 N HA -0.038 4.705 4.740 0.005 0.000 0.181 151 N C -0.822 174.659 175.510 -0.047 0.000 1.078 151 N CA 0.087 53.017 53.050 -0.200 0.000 0.902 151 N CB 0.400 38.759 38.487 -0.214 0.000 0.970 151 N HN 0.321 nan 8.380 nan 0.000 0.451 152 D N 0.399 120.772 120.400 -0.045 0.000 2.252 152 D HA 0.200 4.843 4.640 0.005 0.000 0.245 152 D C -0.380 175.879 176.300 -0.068 0.000 1.009 152 D CA -0.509 53.464 54.000 -0.045 0.000 0.870 152 D CB 0.844 41.607 40.800 -0.062 0.000 1.251 152 D HN -0.052 nan 8.370 nan 0.000 0.460 153 N N 1.168 119.829 118.700 -0.065 0.000 2.329 153 N HA 0.005 4.749 4.740 0.005 0.000 0.237 153 N C 0.239 175.665 175.510 -0.140 0.000 1.258 153 N CA 0.212 53.204 53.050 -0.097 0.000 0.866 153 N CB 0.317 38.763 38.487 -0.068 0.000 1.102 153 N HN 0.499 nan 8.380 nan 0.000 0.440 154 N N -1.309 117.251 118.700 -0.234 0.000 2.815 154 N HA 0.537 5.281 4.740 0.005 0.000 0.315 154 N C 0.332 175.689 175.510 -0.255 0.000 1.320 154 N CA -0.679 52.201 53.050 -0.284 0.000 0.846 154 N CB 0.063 38.284 38.487 -0.445 0.000 1.344 154 N HN 0.311 nan 8.380 nan 0.000 0.593 155 A N -0.936 121.778 122.820 -0.177 0.000 2.070 155 A HA -0.047 4.276 4.320 0.005 0.000 0.220 155 A C 0.633 178.297 177.584 0.133 0.000 1.159 155 A CA 1.183 53.229 52.037 0.015 0.000 0.656 155 A CB -0.922 18.156 19.000 0.130 0.000 0.800 155 A HN 0.799 nan 8.150 nan 0.000 0.453 156 W N -3.698 117.673 121.300 0.120 0.000 2.534 156 W HA 0.688 5.351 4.660 0.005 0.000 0.339 156 W C -0.150 176.433 176.519 0.107 0.000 0.961 156 W CA 0.143 57.580 57.345 0.153 0.000 1.545 156 W CB -0.558 29.089 29.460 0.311 0.000 1.104 156 W HN 0.409 nan 8.180 nan 0.000 0.538 157 A N 1.451 124.205 122.820 -0.110 0.000 2.547 157 A HA 0.509 4.832 4.320 0.005 0.000 0.297 157 A C -1.752 175.758 177.584 -0.124 0.000 1.056 157 A CA -0.382 51.600 52.037 -0.090 0.000 0.688 157 A CB 1.466 20.346 19.000 -0.199 0.000 1.282 157 A HN -0.048 nan 8.150 nan 0.000 0.400 158 D N 1.198 121.570 120.400 -0.046 0.000 2.177 158 D HA 0.515 5.158 4.640 0.005 0.000 0.247 158 D C 0.114 176.391 176.300 -0.038 0.000 1.063 158 D CA 0.360 54.336 54.000 -0.040 0.000 0.867 158 D CB 1.892 42.685 40.800 -0.012 0.000 1.168 158 D HN 0.395 nan 8.370 nan 0.000 0.445 159 S N 0.631 116.308 115.700 -0.038 0.000 2.616 159 S HA 0.491 4.965 4.470 0.005 0.000 0.277 159 S C 1.146 175.738 174.600 -0.014 0.000 1.234 159 S CA -0.400 57.787 58.200 -0.022 0.000 1.028 159 S CB 1.334 64.519 63.200 -0.025 0.000 0.988 159 S HN 0.422 nan 8.310 nan 0.000 0.522 160 A N 2.410 125.222 122.820 -0.013 0.000 2.019 160 A HA 0.018 4.341 4.320 0.005 0.000 0.219 160 A C 1.701 179.269 177.584 -0.027 0.000 1.164 160 A CA 1.786 53.805 52.037 -0.030 0.000 0.644 160 A CB -0.940 18.023 19.000 -0.060 0.000 0.805 160 A HN 1.021 nan 8.150 nan 0.000 0.449 161 T N -3.055 111.497 114.554 -0.002 0.000 3.243 161 T HA 0.385 4.738 4.350 0.005 0.000 0.264 161 T C -0.314 174.400 174.700 0.024 0.000 1.000 161 T CA -0.101 62.011 62.100 0.021 0.000 0.901 161 T CB 0.029 68.940 68.868 0.071 0.000 1.083 161 T HN 0.230 nan 8.240 nan 0.000 0.559 162 D N 0.963 121.366 120.400 0.005 0.000 2.636 162 D HA 0.266 4.909 4.640 0.005 0.000 0.275 162 D C -0.637 175.661 176.300 -0.002 0.000 1.130 162 D CA -0.640 53.365 54.000 0.009 0.000 1.031 162 D CB 2.050 42.850 40.800 -0.000 0.000 1.451 162 D HN 0.414 nan 8.370 nan 0.000 0.505 163 E N 0.249 120.450 120.200 0.002 0.000 2.371 163 E HA 0.422 4.775 4.350 0.005 0.000 0.257 163 E C -2.281 174.316 176.600 -0.006 0.000 1.134 163 E CA -1.475 54.923 56.400 -0.003 0.000 0.919 163 E CB 0.192 29.893 29.700 0.002 0.000 1.025 163 E HN 0.062 nan 8.360 nan 0.000 0.438 164 P HA 0.049 nan 4.420 nan 0.000 0.266 164 P C -0.226 177.074 177.300 -0.000 0.000 1.195 164 P CA 0.310 63.408 63.100 -0.003 0.000 0.768 164 P CB 1.051 32.750 31.700 -0.002 0.000 0.838 165 G N 0.753 109.554 108.800 0.002 0.000 2.446 165 G HA2 0.105 4.068 3.960 0.005 0.000 0.202 165 G HA3 0.105 4.068 3.960 0.005 0.000 0.202 165 G C 0.776 175.686 174.900 0.017 0.000 1.842 165 G CA 0.189 45.292 45.100 0.004 0.000 0.703 165 G HN 0.418 nan 8.290 nan 0.000 0.731 166 V N -1.448 118.482 119.914 0.026 0.000 3.649 166 V HA 0.532 4.656 4.120 0.005 0.000 0.275 166 V C 1.543 177.662 176.094 0.041 0.000 1.281 166 V CA 0.894 63.221 62.300 0.044 0.000 1.143 166 V CB -0.180 31.688 31.823 0.074 0.000 0.892 166 V HN 1.747 nan 8.190 nan 0.000 0.441 167 G N -1.387 107.430 108.800 0.029 0.000 2.131 167 G HA2 0.257 4.221 3.960 0.005 0.000 0.223 167 G HA3 0.257 4.221 3.960 0.005 0.000 0.223 167 G C 0.954 175.872 174.900 0.030 0.000 0.990 167 G CA 0.247 45.362 45.100 0.026 0.000 0.671 167 G HN 1.950 nan 8.290 nan 0.000 0.521 168 G N -1.048 107.773 108.800 0.035 0.000 1.954 168 G HA2 0.132 4.095 3.960 0.005 0.000 0.169 168 G HA3 0.132 4.095 3.960 0.005 0.000 0.169 168 G C -0.328 174.614 174.900 0.069 0.000 1.013 168 G CA -0.230 44.895 45.100 0.041 0.000 1.258 168 G HN 1.092 nan 8.290 nan 0.000 0.442 169 L N 2.192 123.468 121.223 0.089 0.000 2.317 169 L HA 0.621 4.964 4.340 0.005 0.000 0.281 169 L C 1.264 178.218 176.870 0.139 0.000 1.024 169 L CA -0.322 54.605 54.840 0.146 0.000 0.810 169 L CB 1.861 44.001 42.059 0.135 0.000 1.240 169 L HN 0.836 nan 8.230 nan 0.000 0.427 170 S N 1.880 117.701 115.700 0.201 0.000 2.640 170 S HA 0.366 4.839 4.470 0.005 0.000 0.262 170 S C 1.241 175.932 174.600 0.151 0.000 1.232 170 S CA -0.006 58.301 58.200 0.177 0.000 0.988 170 S CB 1.256 64.594 63.200 0.229 0.000 1.034 170 S HN 0.683 nan 8.310 nan 0.000 0.569 171 A N 0.304 123.203 122.820 0.131 0.000 1.908 171 A HA -0.006 4.317 4.320 0.005 0.000 0.218 171 A C 1.940 179.583 177.584 0.099 0.000 1.181 171 A CA 1.653 53.747 52.037 0.095 0.000 0.627 171 A CB -1.269 17.782 19.000 0.085 0.000 0.818 171 A HN 0.901 nan 8.150 nan 0.000 0.445 172 F N 0.933 120.887 119.950 0.007 0.000 2.171 172 F HA -0.019 4.512 4.527 0.005 0.000 0.300 172 F C 2.334 178.037 175.800 -0.161 0.000 1.090 172 F CA 1.355 59.308 58.000 -0.079 0.000 1.293 172 F CB -0.441 38.518 39.000 -0.069 0.000 1.013 172 F HN 0.247 nan 8.300 nan 0.000 0.486 173 G N 0.408 109.232 108.800 0.041 0.000 2.476 173 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 173 G HA3 -0.287 3.676 3.960 0.005 0.000 0.218 173 G C 1.772 176.606 174.900 -0.109 0.000 1.164 173 G CA 0.875 46.035 45.100 0.099 0.000 0.768 173 G HN 0.313 nan 8.290 nan 0.000 0.560 174 R N 0.042 120.505 120.500 -0.062 0.000 2.096 174 R HA -0.030 4.313 4.340 0.005 0.000 0.235 174 R C 2.452 178.638 176.300 -0.189 0.000 1.127 174 R CA 1.296 57.343 56.100 -0.089 0.000 0.968 174 R CB -0.214 30.064 30.300 -0.038 0.000 0.861 174 R HN 0.429 nan 8.270 nan 0.000 0.440 175 E N 0.638 120.663 120.200 -0.291 0.000 2.106 175 E HA -0.122 4.231 4.350 0.005 0.000 0.192 175 E C 1.810 178.118 176.600 -0.487 0.000 0.984 175 E CA 0.897 57.079 56.400 -0.363 0.000 0.806 175 E CB 0.074 29.539 29.700 -0.392 0.000 0.750 175 E HN 0.026 nan 8.360 nan 0.000 0.458 176 V N -0.253 119.233 119.914 -0.713 0.000 2.295 176 V HA -0.259 3.864 4.120 0.005 0.000 0.246 176 V C 2.328 178.215 176.094 -0.345 0.000 1.049 176 V CA 1.611 63.505 62.300 -0.676 0.000 1.024 176 V CB -0.457 30.745 31.823 -1.035 0.000 0.648 176 V HN 0.206 nan 8.190 nan 0.000 0.447 177 V N -0.152 119.618 119.914 -0.240 0.000 2.287 177 V HA -0.290 3.833 4.120 0.005 0.000 0.248 177 V C 2.605 178.624 176.094 -0.125 0.000 1.053 177 V CA 2.186 64.411 62.300 -0.125 0.000 1.027 177 V CB -0.803 30.976 31.823 -0.072 0.000 0.646 177 V HN 0.470 nan 8.190 nan 0.000 0.447 178 R N -0.471 119.943 120.500 -0.144 0.000 2.081 178 R HA -0.154 4.189 4.340 0.005 0.000 0.235 178 R C 2.359 178.582 176.300 -0.129 0.000 1.131 178 R CA 1.353 57.381 56.100 -0.120 0.000 0.960 178 R CB -0.286 29.944 30.300 -0.118 0.000 0.856 178 R HN 0.477 nan 8.270 nan 0.000 0.436 179 E N 0.538 120.637 120.200 -0.167 0.000 2.106 179 E HA -0.124 4.229 4.350 0.005 0.000 0.192 179 E C 1.998 178.513 176.600 -0.142 0.000 0.984 179 E CA 1.138 57.443 56.400 -0.158 0.000 0.806 179 E CB -0.110 29.477 29.700 -0.188 0.000 0.750 179 E HN 0.351 nan 8.360 nan 0.000 0.458 180 M N 0.409 119.934 119.600 -0.125 0.000 2.108 180 M HA -0.215 4.268 4.480 0.005 0.000 0.261 180 M C 1.877 178.129 176.300 -0.080 0.000 1.066 180 M CA 1.502 56.754 55.300 -0.080 0.000 1.107 180 M CB -0.548 32.029 32.600 -0.038 0.000 1.356 180 M HN 0.129 nan 8.290 nan 0.000 0.406 181 N N -0.273 118.380 118.700 -0.078 0.000 2.084 181 N HA -0.190 4.553 4.740 0.005 0.000 0.190 181 N C 1.832 177.290 175.510 -0.086 0.000 1.030 181 N CA 1.029 54.040 53.050 -0.065 0.000 0.849 181 N CB -0.224 38.229 38.487 -0.057 0.000 1.012 181 N HN 0.312 nan 8.380 nan 0.000 0.423 182 R N 1.312 121.748 120.500 -0.107 0.000 2.092 182 R HA -0.076 4.267 4.340 0.005 0.000 0.231 182 R C 1.446 177.638 176.300 -0.179 0.000 1.119 182 R CA 1.104 57.134 56.100 -0.118 0.000 0.970 182 R CB 0.159 30.392 30.300 -0.111 0.000 0.864 182 R HN 0.214 nan 8.270 nan 0.000 0.440 183 E N -0.752 119.296 120.200 -0.254 0.000 2.216 183 E HA -0.022 4.331 4.350 0.005 0.000 0.192 183 E C 1.017 177.279 176.600 -0.562 0.000 0.988 183 E CA 1.077 57.165 56.400 -0.519 0.000 0.834 183 E CB 0.245 29.552 29.700 -0.655 0.000 0.772 183 E HN 0.622 nan 8.360 nan 0.000 0.479 184 G N 1.773 110.436 108.800 -0.228 0.000 2.130 184 G HA2 -0.285 3.678 3.960 0.005 0.000 0.216 184 G HA3 -0.285 3.678 3.960 0.005 0.000 0.216 184 G C 0.114 175.107 174.900 0.155 0.000 0.999 184 G CA 0.446 45.529 45.100 -0.028 0.000 0.686 184 G HN 0.237 nan 8.290 nan 0.000 0.515 185 M N 1.025 120.693 119.600 0.113 0.000 2.144 185 M HA 0.618 5.101 4.480 0.005 0.000 0.356 185 M C 0.547 176.931 176.300 0.141 0.000 1.217 185 M CA -0.687 54.750 55.300 0.228 0.000 1.087 185 M CB 0.495 33.232 32.600 0.229 0.000 1.609 185 M HN 0.141 nan 8.290 nan 0.000 0.467 186 L N 5.106 126.428 121.223 0.164 0.000 2.416 186 L HA 0.179 4.522 4.340 0.005 0.000 0.272 186 L C -0.406 176.506 176.870 0.070 0.000 1.161 186 L CA -0.580 54.316 54.840 0.093 0.000 0.845 186 L CB 0.709 42.810 42.059 0.071 0.000 1.119 186 L HN 0.417 nan 8.230 nan 0.000 0.464 187 V N 2.427 122.340 119.914 -0.002 0.000 2.470 187 V HA 0.052 4.175 4.120 0.005 0.000 0.276 187 V C -0.009 176.004 176.094 -0.135 0.000 1.040 187 V CA -0.094 62.185 62.300 -0.035 0.000 1.008 187 V CB 1.141 32.933 31.823 -0.052 0.000 0.990 187 V HN 0.653 nan 8.190 nan 0.000 0.477 188 D N 4.609 124.929 120.400 -0.134 0.000 2.303 188 D HA 0.384 5.027 4.640 0.005 0.000 0.236 188 D C 0.248 176.381 176.300 -0.279 0.000 1.068 188 D CA -0.356 53.473 54.000 -0.284 0.000 0.830 188 D CB 1.608 42.206 40.800 -0.337 0.000 1.109 188 D HN 0.391 nan 8.370 nan 0.000 0.496 189 L N 2.079 122.973 121.223 -0.550 0.000 2.769 189 L HA 0.236 4.579 4.340 0.005 0.000 0.240 189 L C 0.662 177.344 176.870 -0.313 0.000 1.163 189 L CA -0.313 54.194 54.840 -0.554 0.000 0.962 189 L CB 0.169 41.643 42.059 -0.974 0.000 1.258 189 L HN 0.211 nan 8.230 nan 0.000 0.513 190 S N -0.528 115.056 115.700 -0.192 0.000 2.569 190 S HA 0.030 4.503 4.470 0.005 0.000 0.274 190 S C 0.918 175.485 174.600 -0.055 0.000 1.353 190 S CA -0.071 58.054 58.200 -0.126 0.000 1.023 190 S CB 0.185 63.178 63.200 -0.346 0.000 0.876 190 S HN 0.455 nan 8.310 nan 0.000 0.540 191 H N -2.923 116.032 119.070 -0.193 0.000 4.188 191 H HA -0.180 4.379 4.556 0.005 0.000 0.157 191 H C 0.353 175.623 175.328 -0.096 0.000 0.845 191 H CA 1.323 57.280 56.048 -0.152 0.000 1.246 191 H CB -2.027 27.674 29.762 -0.102 0.000 0.933 191 H HN 0.571 nan 8.280 nan 0.000 0.413 192 V N -0.995 118.935 119.914 0.026 0.000 2.863 192 V HA 0.857 4.980 4.120 0.005 0.000 0.307 192 V C 0.978 177.074 176.094 0.003 0.000 1.061 192 V CA -0.207 62.100 62.300 0.011 0.000 1.024 192 V CB 1.748 33.571 31.823 -0.000 0.000 1.049 192 V HN 0.412 nan 8.190 nan 0.000 0.471 193 A N 2.382 125.201 122.820 -0.002 0.000 2.448 193 A HA 0.615 4.939 4.320 0.005 0.000 0.239 193 A C 1.662 179.254 177.584 0.014 0.000 1.080 193 A CA 0.285 52.321 52.037 -0.003 0.000 0.779 193 A CB 0.008 19.005 19.000 -0.006 0.000 1.026 193 A HN 2.068 nan 8.150 nan 0.000 0.499 194 A N 0.917 123.743 122.820 0.010 0.000 1.978 194 A HA -0.103 4.220 4.320 0.005 0.000 0.220 194 A C 2.230 179.829 177.584 0.026 0.000 1.170 194 A CA 2.596 54.648 52.037 0.024 0.000 0.636 194 A CB -1.493 17.512 19.000 0.007 0.000 0.810 194 A HN 1.387 nan 8.150 nan 0.000 0.448 195 T N -2.506 112.057 114.554 0.016 0.000 2.684 195 T HA -0.181 4.172 4.350 0.005 0.000 0.267 195 T C 1.824 176.540 174.700 0.026 0.000 1.036 195 T CA 2.115 64.226 62.100 0.019 0.000 1.148 195 T CB -1.291 67.586 68.868 0.015 0.000 0.863 195 T HN 0.368 nan 8.240 nan 0.000 0.436 196 T N 2.372 116.942 114.554 0.026 0.000 2.720 196 T HA -0.035 4.318 4.350 0.005 0.000 0.268 196 T C 2.065 176.781 174.700 0.025 0.000 1.037 196 T CA 1.741 63.859 62.100 0.030 0.000 1.144 196 T CB -0.527 68.354 68.868 0.022 0.000 0.864 196 T HN 0.378 nan 8.240 nan 0.000 0.444 197 M N 0.583 120.204 119.600 0.035 0.000 2.080 197 M HA -0.112 4.371 4.480 0.005 0.000 0.260 197 M C 2.574 178.899 176.300 0.043 0.000 1.068 197 M CA 1.781 57.111 55.300 0.050 0.000 1.109 197 M CB -0.412 32.275 32.600 0.145 0.000 1.342 197 M HN 0.106 nan 8.290 nan 0.000 0.405 198 R N 0.204 120.729 120.500 0.042 0.000 2.075 198 R HA -0.116 4.227 4.340 0.005 0.000 0.232 198 R C 1.777 178.089 176.300 0.021 0.000 1.126 198 R CA 1.360 57.478 56.100 0.030 0.000 0.963 198 R CB -0.438 29.877 30.300 0.024 0.000 0.858 198 R HN 0.341 nan 8.270 nan 0.000 0.435 199 D N 0.663 121.077 120.400 0.023 0.000 2.144 199 D HA -0.116 4.527 4.640 0.005 0.000 0.199 199 D C 1.786 178.094 176.300 0.015 0.000 0.984 199 D CA 1.482 55.495 54.000 0.022 0.000 0.834 199 D CB -0.221 40.600 40.800 0.034 0.000 0.955 199 D HN 0.257 nan 8.370 nan 0.000 0.465 200 A N 0.374 123.200 122.820 0.010 0.000 1.898 200 A HA -0.087 4.237 4.320 0.005 0.000 0.216 200 A C 2.315 179.890 177.584 -0.015 0.000 1.181 200 A CA 0.806 52.839 52.037 -0.006 0.000 0.620 200 A CB -0.715 18.268 19.000 -0.029 0.000 0.819 200 A HN 0.207 nan 8.150 nan 0.000 0.442 201 L N -0.534 120.685 121.223 -0.008 0.000 2.141 201 L HA -0.156 4.187 4.340 0.005 0.000 0.209 201 L C 1.875 178.742 176.870 -0.005 0.000 1.094 201 L CA 1.098 55.935 54.840 -0.005 0.000 0.763 201 L CB -0.453 41.614 42.059 0.013 0.000 0.908 201 L HN 0.281 nan 8.230 nan 0.000 0.437 202 D N -0.835 119.565 120.400 -0.001 0.000 2.144 202 D HA -0.140 4.503 4.640 0.005 0.000 0.199 202 D C 2.148 178.443 176.300 -0.009 0.000 0.984 202 D CA 1.532 55.530 54.000 -0.003 0.000 0.834 202 D CB -0.044 40.757 40.800 0.001 0.000 0.955 202 D HN 0.214 nan 8.370 nan 0.000 0.465 203 T N -0.527 114.020 114.554 -0.011 0.000 2.976 203 T HA -0.010 4.343 4.350 0.005 0.000 0.257 203 T C 1.101 175.786 174.700 -0.026 0.000 1.051 203 T CA 0.204 62.292 62.100 -0.019 0.000 1.141 203 T CB 0.039 68.893 68.868 -0.022 0.000 0.881 203 T HN -0.014 nan 8.240 nan 0.000 0.461 204 S N 2.168 117.853 115.700 -0.026 0.000 2.549 204 S HA 0.099 4.572 4.470 0.005 0.000 0.283 204 S C 1.308 175.894 174.600 -0.023 0.000 1.320 204 S CA -0.090 58.092 58.200 -0.029 0.000 1.058 204 S CB 0.611 63.792 63.200 -0.031 0.000 0.882 204 S HN 0.521 nan 8.310 nan 0.000 0.498 205 T N 1.986 116.526 114.554 -0.024 0.000 3.105 205 T HA 0.567 4.921 4.350 0.005 0.000 0.253 205 T C 0.255 174.948 174.700 -0.012 0.000 1.047 205 T CA 0.011 62.100 62.100 -0.018 0.000 0.944 205 T CB 0.083 68.939 68.868 -0.020 0.000 1.016 205 T HN 0.678 nan 8.240 nan 0.000 0.544 206 A N 1.780 124.593 122.820 -0.012 0.000 2.356 206 A HA 0.812 5.135 4.320 0.005 0.000 0.323 206 A C -2.987 174.597 177.584 -0.001 0.000 1.119 206 A CA -2.395 49.641 52.037 -0.003 0.000 0.790 206 A CB 0.953 19.951 19.000 -0.002 0.000 1.273 206 A HN 0.112 nan 8.150 nan 0.000 0.452 207 P HA 0.208 nan 4.420 nan 0.000 0.265 207 P C -0.100 177.198 177.300 -0.003 0.000 1.187 207 P CA 0.191 63.302 63.100 0.019 0.000 0.766 207 P CB 0.520 32.244 31.700 0.040 0.000 0.820 208 V N 2.251 122.153 119.914 -0.020 0.000 2.966 208 V HA 0.732 4.855 4.120 0.005 0.000 0.317 208 V C 0.006 176.045 176.094 -0.091 0.000 1.070 208 V CA -0.841 61.410 62.300 -0.082 0.000 1.008 208 V CB 1.473 33.214 31.823 -0.137 0.000 1.070 208 V HN 0.491 nan 8.190 nan 0.000 0.457 209 I N -1.237 119.215 120.570 -0.198 0.000 3.002 209 I HA 0.728 4.901 4.170 0.005 0.000 0.310 209 I C -1.505 174.394 176.117 -0.364 0.000 1.087 209 I CA -0.882 60.314 61.300 -0.173 0.000 1.017 209 I CB 2.454 40.321 38.000 -0.222 0.000 1.226 209 I HN 0.522 nan 8.210 nan 0.000 0.443 210 F N 2.014 121.875 119.950 -0.149 0.000 2.382 210 F HA 0.341 4.871 4.527 0.005 0.000 0.361 210 F C 1.376 177.059 175.800 -0.195 0.000 1.109 210 F CA -0.579 57.318 58.000 -0.172 0.000 1.031 210 F CB 1.875 40.794 39.000 -0.133 0.000 1.234 210 F HN 0.627 nan 8.300 nan 0.000 0.445 211 S N 0.705 116.313 115.700 -0.154 0.000 2.489 211 S HA -0.073 4.400 4.470 0.005 0.000 0.228 211 S C 0.364 175.034 174.600 0.116 0.000 0.995 211 S CA 0.847 58.959 58.200 -0.145 0.000 0.934 211 S CB -0.528 62.434 63.200 -0.398 0.000 0.771 211 S HN 0.714 nan 8.310 nan 0.000 0.522 212 H N -1.202 117.810 119.070 -0.097 0.000 2.888 212 H HA 0.647 5.206 4.556 0.005 0.000 0.280 212 H C -1.596 173.680 175.328 -0.086 0.000 1.431 212 H CA -0.644 55.350 56.048 -0.089 0.000 1.573 212 H CB -0.334 29.362 29.762 -0.109 0.000 1.924 212 H HN 0.056 nan 8.280 nan 0.000 0.645 213 S N 1.044 116.693 115.700 -0.085 0.000 2.564 213 S HA 0.693 5.166 4.470 0.005 0.000 0.274 213 S C -0.289 174.242 174.600 -0.115 0.000 1.124 213 S CA -0.442 57.656 58.200 -0.169 0.000 0.869 213 S CB 2.540 65.629 63.200 -0.185 0.000 1.105 213 S HN 0.588 nan 8.310 nan 0.000 0.472 214 S N 0.785 116.410 115.700 -0.124 0.000 2.694 214 S HA 0.619 5.092 4.470 0.005 0.000 0.286 214 S C -0.326 174.281 174.600 0.011 0.000 1.080 214 S CA -0.668 57.508 58.200 -0.039 0.000 0.953 214 S CB 1.113 64.213 63.200 -0.168 0.000 1.313 214 S HN 0.629 nan 8.310 nan 0.000 0.555 215 S N 0.209 116.035 115.700 0.210 0.000 2.420 215 S HA 0.336 4.809 4.470 0.005 0.000 0.313 215 S C 0.832 175.497 174.600 0.107 0.000 1.079 215 S CA -0.631 57.666 58.200 0.160 0.000 1.104 215 S CB 0.333 63.661 63.200 0.213 0.000 0.969 215 S HN 0.564 nan 8.310 nan 0.000 0.471 216 R N 3.233 123.745 120.500 0.021 0.000 2.092 216 R HA -0.053 4.290 4.340 0.005 0.000 0.231 216 R C 2.328 178.612 176.300 -0.026 0.000 1.119 216 R CA 1.392 57.495 56.100 0.005 0.000 0.970 216 R CB -0.462 29.825 30.300 -0.023 0.000 0.864 216 R HN 0.802 nan 8.270 nan 0.000 0.440 217 A N 0.236 123.018 122.820 -0.063 0.000 1.940 217 A HA -0.128 4.195 4.320 0.005 0.000 0.219 217 A C 2.167 179.608 177.584 -0.240 0.000 1.176 217 A CA 1.505 53.447 52.037 -0.158 0.000 0.631 217 A CB -0.282 18.577 19.000 -0.235 0.000 0.814 217 A HN 0.165 nan 8.150 nan 0.000 0.446 218 V N -2.380 117.363 119.914 -0.285 0.000 2.535 218 V HA -0.028 4.095 4.120 0.005 0.000 0.246 218 V C 1.133 177.149 176.094 -0.129 0.000 1.045 218 V CA 1.173 63.274 62.300 -0.332 0.000 1.058 218 V CB -0.303 31.094 31.823 -0.710 0.000 0.689 218 V HN 0.629 nan 8.190 nan 0.000 0.461 219 C N 1.201 120.525 119.300 0.040 0.000 2.442 219 C HA 0.463 4.926 4.460 0.005 0.000 0.335 219 C C -0.537 174.524 174.990 0.118 0.000 1.134 219 C CA -1.083 58.017 59.018 0.138 0.000 1.344 219 C CB 0.062 27.974 27.740 0.286 0.000 1.956 219 C HN 0.491 nan 8.230 nan 0.000 0.438 220 D N 3.777 124.224 120.400 0.079 0.000 2.470 220 D HA 0.244 4.887 4.640 0.005 0.000 0.226 220 D C -0.396 175.953 176.300 0.082 0.000 1.196 220 D CA 0.689 54.720 54.000 0.052 0.000 0.979 220 D CB -0.201 40.608 40.800 0.014 0.000 1.059 220 D HN 0.821 nan 8.370 nan 0.000 0.515 221 H N 2.284 121.348 119.070 -0.010 0.000 2.771 221 H HA 0.347 4.906 4.556 0.005 0.000 0.361 221 H C -1.944 173.309 175.328 -0.125 0.000 1.108 221 H CA -1.782 54.244 56.048 -0.036 0.000 1.201 221 H CB 2.286 32.057 29.762 0.015 0.000 1.681 221 H HN 0.049 nan 8.280 nan 0.000 0.534 222 P HA -0.091 nan 4.420 nan 0.000 0.239 222 P C 1.112 178.349 177.300 -0.104 0.000 1.184 222 P CA 0.590 63.632 63.100 -0.096 0.000 0.760 222 P CB 0.328 31.952 31.700 -0.126 0.000 0.884 223 R N -0.762 119.652 120.500 -0.143 0.000 2.240 223 R HA 0.136 4.480 4.340 0.005 0.000 0.203 223 R C 0.615 176.616 176.300 -0.500 0.000 1.011 223 R CA 0.322 56.115 56.100 -0.512 0.000 1.007 223 R CB -0.304 29.205 30.300 -1.318 0.000 0.911 223 R HN 0.278 nan 8.270 nan 0.000 0.468 224 N N 0.243 118.756 118.700 -0.312 0.000 2.476 224 N HA 0.299 5.042 4.740 0.005 0.000 0.276 224 N C -0.133 175.274 175.510 -0.172 0.000 1.204 224 N CA -0.442 52.474 53.050 -0.222 0.000 0.974 224 N CB 1.151 39.581 38.487 -0.097 0.000 1.204 224 N HN -0.118 nan 8.380 nan 0.000 0.543 225 I N 1.797 122.247 120.570 -0.199 0.000 2.336 225 I HA 0.297 4.470 4.170 0.005 0.000 0.292 225 I C -2.124 173.914 176.117 -0.132 0.000 0.991 225 I CA -1.970 59.180 61.300 -0.250 0.000 1.227 225 I CB 1.571 39.249 38.000 -0.536 0.000 1.366 225 I HN 0.184 nan 8.210 nan 0.000 0.466 226 P HA 0.097 nan 4.420 nan 0.000 0.272 226 P C -0.166 177.114 177.300 -0.034 0.000 1.223 226 P CA -0.171 62.905 63.100 -0.041 0.000 0.784 226 P CB 0.834 32.518 31.700 -0.026 0.000 0.923 227 D N 0.730 121.134 120.400 0.006 0.000 2.182 227 D HA -0.182 4.462 4.640 0.005 0.000 0.201 227 D C 1.444 177.733 176.300 -0.017 0.000 0.986 227 D CA 1.340 55.348 54.000 0.012 0.000 0.847 227 D CB -0.445 40.389 40.800 0.056 0.000 0.942 227 D HN 0.568 nan 8.370 nan 0.000 0.467 228 D N 0.448 120.841 120.400 -0.012 0.000 2.178 228 D HA -0.116 4.527 4.640 0.005 0.000 0.201 228 D C 1.972 178.262 176.300 -0.016 0.000 0.980 228 D CA 0.630 54.622 54.000 -0.014 0.000 0.842 228 D CB -0.309 40.486 40.800 -0.007 0.000 0.948 228 D HN 0.126 nan 8.370 nan 0.000 0.472 229 V N 1.110 121.015 119.914 -0.016 0.000 2.407 229 V HA -0.149 3.975 4.120 0.005 0.000 0.245 229 V C 2.846 178.924 176.094 -0.027 0.000 1.041 229 V CA 0.762 63.063 62.300 0.002 0.000 1.040 229 V CB -0.463 31.375 31.823 0.025 0.000 0.671 229 V HN 0.167 nan 8.190 nan 0.000 0.455 230 L N -0.172 121.005 121.223 -0.076 0.000 2.079 230 L HA -0.231 4.112 4.340 0.005 0.000 0.210 230 L C 2.526 179.348 176.870 -0.079 0.000 1.081 230 L CA 1.744 56.528 54.840 -0.094 0.000 0.752 230 L CB -0.602 41.395 42.059 -0.103 0.000 0.896 230 L HN 0.393 nan 8.230 nan 0.000 0.433 231 E N -0.213 119.947 120.200 -0.067 0.000 2.204 231 E HA -0.183 4.170 4.350 0.005 0.000 0.195 231 E C 2.202 178.756 176.600 -0.076 0.000 0.990 231 E CA 0.716 57.074 56.400 -0.071 0.000 0.821 231 E CB 0.040 29.709 29.700 -0.051 0.000 0.750 231 E HN 0.409 nan 8.360 nan 0.000 0.477 232 R N 0.122 120.589 120.500 -0.054 0.000 2.276 232 R HA 0.033 4.376 4.340 0.005 0.000 0.203 232 R C 2.119 178.373 176.300 -0.077 0.000 1.017 232 R CA 0.228 56.299 56.100 -0.048 0.000 1.010 232 R CB 0.030 30.322 30.300 -0.013 0.000 0.900 232 R HN 0.193 nan 8.270 nan 0.000 0.469 233 L N -0.061 121.098 121.223 -0.106 0.000 2.093 233 L HA -0.155 4.189 4.340 0.005 0.000 0.208 233 L C 2.578 179.198 176.870 -0.418 0.000 1.085 233 L CA 1.168 55.914 54.840 -0.156 0.000 0.755 233 L CB -0.365 41.634 42.059 -0.100 0.000 0.904 233 L HN 0.196 nan 8.230 nan 0.000 0.435 234 S N -0.103 115.242 115.700 -0.592 0.000 2.382 234 S HA -0.172 4.301 4.470 0.005 0.000 0.228 234 S C 2.098 176.542 174.600 -0.260 0.000 1.027 234 S CA 1.204 58.946 58.200 -0.764 0.000 0.991 234 S CB -0.038 62.926 63.200 -0.393 0.000 0.823 234 S HN 0.418 nan 8.310 nan 0.000 0.469 235 A N 2.177 124.902 122.820 -0.159 0.000 1.930 235 A HA -0.059 4.264 4.320 0.005 0.000 0.217 235 A C 2.135 179.691 177.584 -0.046 0.000 1.175 235 A CA 1.519 53.514 52.037 -0.070 0.000 0.627 235 A CB -0.932 18.037 19.000 -0.053 0.000 0.815 235 A HN 0.770 nan 8.150 nan 0.000 0.443 236 N N -0.488 118.177 118.700 -0.058 0.000 2.331 236 N HA -0.013 4.730 4.740 0.005 0.000 0.180 236 N C 1.254 176.772 175.510 0.014 0.000 1.019 236 N CA 1.592 54.631 53.050 -0.018 0.000 0.881 236 N CB -0.081 38.399 38.487 -0.011 0.000 0.972 236 N HN 0.617 nan 8.380 nan 0.000 0.435 237 G N -0.440 108.377 108.800 0.028 0.000 2.176 237 G HA2 -0.202 3.761 3.960 0.005 0.000 0.253 237 G HA3 -0.202 3.761 3.960 0.005 0.000 0.253 237 G C 0.399 175.427 174.900 0.212 0.000 0.979 237 G CA 0.476 45.671 45.100 0.160 0.000 0.641 237 G HN 0.730 nan 8.290 nan 0.000 0.530 238 G N -0.376 108.519 108.800 0.159 0.000 2.509 238 G HA2 0.870 4.833 3.960 0.005 0.000 0.269 238 G HA3 0.870 4.833 3.960 0.005 0.000 0.269 238 G C 0.079 175.123 174.900 0.239 0.000 1.416 238 G CA -0.085 45.106 45.100 0.151 0.000 1.052 238 G HN 1.413 nan 8.290 nan 0.000 0.542 239 M N -2.203 117.502 119.600 0.176 0.000 2.471 239 M HA 0.695 5.178 4.480 0.005 0.000 0.284 239 M C -1.286 175.135 176.300 0.201 0.000 1.203 239 M CA -1.064 54.344 55.300 0.179 0.000 0.915 239 M CB 2.259 34.922 32.600 0.106 0.000 1.734 239 M HN 0.712 nan 8.290 nan 0.000 0.485 240 A N 4.077 126.995 122.820 0.163 0.000 2.258 240 A HA 0.808 5.131 4.320 0.005 0.000 0.316 240 A C -0.705 176.929 177.584 0.084 0.000 1.279 240 A CA -0.737 51.371 52.037 0.118 0.000 0.876 240 A CB 0.635 19.592 19.000 -0.071 0.000 1.170 240 A HN 0.962 nan 8.150 nan 0.000 0.520 241 M N 3.901 123.550 119.600 0.080 0.000 2.055 241 M HA 0.229 4.712 4.480 0.005 0.000 0.347 241 M C -0.019 176.308 176.300 0.045 0.000 1.123 241 M CA -0.534 54.801 55.300 0.059 0.000 1.035 241 M CB 1.226 33.848 32.600 0.036 0.000 1.484 241 M HN 0.457 nan 8.290 nan 0.000 0.428 242 V N 3.329 123.282 119.914 0.065 0.000 2.788 242 V HA 0.095 4.218 4.120 0.005 0.000 0.307 242 V C 0.299 176.403 176.094 0.016 0.000 1.069 242 V CA 0.936 63.276 62.300 0.067 0.000 1.173 242 V CB 1.456 33.363 31.823 0.139 0.000 0.925 242 V HN 0.920 nan 8.190 nan 0.000 0.492 243 T N 5.615 120.174 114.554 0.009 0.000 2.942 243 T HA 0.530 4.883 4.350 0.005 0.000 0.289 243 T C 0.164 174.940 174.700 0.127 0.000 1.044 243 T CA -0.487 61.575 62.100 -0.063 0.000 1.023 243 T CB 0.978 69.864 68.868 0.030 0.000 1.123 243 T HN 0.494 nan 8.240 nan 0.000 0.512 244 F N 1.088 120.965 119.950 -0.121 0.000 2.721 244 F HA 0.311 4.841 4.527 0.005 0.000 0.301 244 F C 1.070 176.761 175.800 -0.181 0.000 1.096 244 F CA -0.773 57.120 58.000 -0.178 0.000 1.308 244 F CB -0.639 38.194 39.000 -0.277 0.000 1.086 244 F HN 0.192 nan 8.300 nan 0.000 0.587 245 V N 4.385 124.288 119.914 -0.018 0.000 2.539 245 V HA -0.117 4.006 4.120 0.005 0.000 0.294 245 V C -1.131 174.847 176.094 -0.192 0.000 0.994 245 V CA -0.247 61.941 62.300 -0.187 0.000 1.169 245 V CB 0.244 31.777 31.823 -0.484 0.000 0.898 245 V HN 0.018 nan 8.190 nan 0.000 0.471 246 P HA -0.185 nan 4.420 nan 0.000 0.216 246 P C 1.492 178.729 177.300 -0.105 0.000 1.153 246 P CA 1.348 64.390 63.100 -0.096 0.000 0.858 246 P CB 0.081 31.734 31.700 -0.077 0.000 0.789 247 K N -1.210 119.076 120.400 -0.190 0.000 2.555 247 K HA -0.018 4.305 4.320 0.005 0.000 0.193 247 K C 1.198 177.789 176.600 -0.015 0.000 1.032 247 K CA 1.096 57.317 56.287 -0.111 0.000 1.004 247 K CB -0.865 31.569 32.500 -0.110 0.000 0.804 247 K HN 0.201 nan 8.250 nan 0.000 0.496 248 F N 0.365 120.237 119.950 -0.130 0.000 2.704 248 F HA 0.067 4.596 4.527 0.005 0.000 0.304 248 F C 1.538 177.258 175.800 -0.134 0.000 1.094 248 F CA -0.612 57.291 58.000 -0.161 0.000 1.275 248 F CB 0.976 39.843 39.000 -0.221 0.000 1.073 248 F HN -0.040 nan 8.300 nan 0.000 0.586 249 V N -2.524 117.403 119.914 0.023 0.000 3.484 249 V HA 0.266 4.389 4.120 0.005 0.000 0.252 249 V C -0.014 176.200 176.094 0.200 0.000 1.282 249 V CA -0.039 62.221 62.300 -0.066 0.000 1.104 249 V CB 0.234 31.904 31.823 -0.255 0.000 0.868 249 V HN 0.068 nan 8.190 nan 0.000 0.457 250 L N 1.601 122.885 121.223 0.102 0.000 2.272 250 L HA 0.563 4.906 4.340 0.005 0.000 0.289 250 L C 1.254 178.183 176.870 0.098 0.000 1.032 250 L CA 0.061 54.956 54.840 0.091 0.000 0.810 250 L CB 1.624 43.699 42.059 0.026 0.000 1.205 250 L HN 0.225 nan 8.230 nan 0.000 0.422 251 Q N 4.299 124.156 119.800 0.095 0.000 2.135 251 Q HA -0.136 4.207 4.340 0.005 0.000 0.204 251 Q C 1.761 177.817 176.000 0.094 0.000 0.981 251 Q CA 2.224 58.083 55.803 0.093 0.000 0.856 251 Q CB 0.024 28.799 28.738 0.062 0.000 0.902 251 Q HN 0.877 nan 8.270 nan 0.000 0.425 252 A N 0.014 122.879 122.820 0.075 0.000 1.972 252 A HA -0.048 4.275 4.320 0.005 0.000 0.219 252 A C 2.241 179.901 177.584 0.128 0.000 1.169 252 A CA 1.738 53.828 52.037 0.088 0.000 0.635 252 A CB -1.002 18.026 19.000 0.048 0.000 0.810 252 A HN 0.516 nan 8.150 nan 0.000 0.446 253 A N -0.111 122.760 122.820 0.086 0.000 1.968 253 A HA 0.076 4.399 4.320 0.005 0.000 0.217 253 A C 2.230 179.934 177.584 0.201 0.000 1.169 253 A CA 1.701 53.798 52.037 0.100 0.000 0.638 253 A CB -1.038 17.957 19.000 -0.009 0.000 0.812 253 A HN 0.878 nan 8.150 nan 0.000 0.446 254 V N -0.864 119.160 119.914 0.183 0.000 2.343 254 V HA -0.242 3.881 4.120 0.005 0.000 0.247 254 V C 1.883 178.095 176.094 0.198 0.000 1.051 254 V CA 2.225 64.659 62.300 0.223 0.000 1.036 254 V CB -1.113 30.854 31.823 0.241 0.000 0.654 254 V HN 0.373 nan 8.190 nan 0.000 0.451 255 D N -0.732 119.775 120.400 0.179 0.000 2.097 255 D HA -0.177 4.467 4.640 0.005 0.000 0.195 255 D C 1.664 178.084 176.300 0.200 0.000 0.989 255 D CA 1.689 55.780 54.000 0.151 0.000 0.827 255 D CB -0.428 40.451 40.800 0.132 0.000 0.966 255 D HN 0.690 nan 8.370 nan 0.000 0.456 256 W N 1.651 123.004 121.300 0.088 0.000 2.335 256 W HA -0.231 4.432 4.660 0.005 0.000 0.311 256 W C 2.285 178.891 176.519 0.144 0.000 1.213 256 W CA 2.323 59.757 57.345 0.148 0.000 1.274 256 W CB -0.512 29.016 29.460 0.113 0.000 1.148 256 W HN -0.142 nan 8.180 nan 0.000 0.498 257 T N 0.501 115.289 114.554 0.390 0.000 2.788 257 T HA -0.199 4.154 4.350 0.005 0.000 0.268 257 T C 1.891 176.548 174.700 -0.072 0.000 1.044 257 T CA 1.819 64.015 62.100 0.160 0.000 1.139 257 T CB -0.865 68.153 68.868 0.250 0.000 0.867 257 T HN 0.283 nan 8.240 nan 0.000 0.454 258 A N 1.591 124.397 122.820 -0.023 0.000 1.902 258 A HA -0.123 4.200 4.320 0.005 0.000 0.217 258 A C 2.204 179.678 177.584 -0.184 0.000 1.181 258 A CA 1.502 53.481 52.037 -0.096 0.000 0.623 258 A CB -0.487 18.488 19.000 -0.042 0.000 0.818 258 A HN 0.548 nan 8.150 nan 0.000 0.443 259 E N -0.327 119.758 120.200 -0.192 0.000 2.106 259 E HA -0.082 4.271 4.350 0.005 0.000 0.192 259 E C 2.295 178.462 176.600 -0.720 0.000 0.984 259 E CA 0.795 57.021 56.400 -0.289 0.000 0.806 259 E CB -0.252 29.403 29.700 -0.074 0.000 0.750 259 E HN 0.628 nan 8.360 nan 0.000 0.458 260 A N 1.746 123.977 122.820 -0.981 0.000 1.902 260 A HA -0.221 4.102 4.320 0.005 0.000 0.217 260 A C 1.700 178.898 177.584 -0.644 0.000 1.181 260 A CA 1.738 53.013 52.037 -1.270 0.000 0.623 260 A CB -0.346 18.103 19.000 -0.918 0.000 0.818 260 A HN 0.087 nan 8.150 nan 0.000 0.443 261 D N 0.314 120.463 120.400 -0.418 0.000 2.117 261 D HA -0.122 4.521 4.640 0.005 0.000 0.197 261 D C 1.381 177.555 176.300 -0.210 0.000 0.987 261 D CA 1.401 55.244 54.000 -0.261 0.000 0.829 261 D CB -0.433 40.197 40.800 -0.284 0.000 0.961 261 D HN 0.373 nan 8.370 nan 0.000 0.460 262 D N 0.107 120.368 120.400 -0.231 0.000 2.117 262 D HA -0.146 4.497 4.640 0.005 0.000 0.197 262 D C 1.788 178.022 176.300 -0.110 0.000 0.987 262 D CA 0.791 54.700 54.000 -0.152 0.000 0.829 262 D CB -0.455 40.262 40.800 -0.139 0.000 0.961 262 D HN 0.179 nan 8.370 nan 0.000 0.460 263 N N -0.254 118.326 118.700 -0.200 0.000 2.120 263 N HA -0.136 4.607 4.740 0.005 0.000 0.188 263 N C 1.724 177.292 175.510 0.097 0.000 1.024 263 N CA 1.038 54.044 53.050 -0.073 0.000 0.852 263 N CB -0.025 38.301 38.487 -0.268 0.000 1.003 263 N HN -0.063 nan 8.380 nan 0.000 0.424 264 M N 0.546 120.137 119.600 -0.015 0.000 2.065 264 M HA -0.122 4.361 4.480 0.005 0.000 0.259 264 M C 2.033 178.467 176.300 0.224 0.000 1.069 264 M CA 1.509 56.877 55.300 0.112 0.000 1.110 264 M CB -1.132 31.483 32.600 0.025 0.000 1.328 264 M HN 0.261 nan 8.290 nan 0.000 0.405 265 R N -0.201 120.363 120.500 0.106 0.000 2.120 265 R HA -0.052 4.291 4.340 0.005 0.000 0.234 265 R C 2.154 178.495 176.300 0.069 0.000 1.123 265 R CA 1.303 57.452 56.100 0.083 0.000 0.975 265 R CB -0.496 29.816 30.300 0.019 0.000 0.866 265 R HN 0.414 nan 8.270 nan 0.000 0.446 266 A N 0.386 123.250 122.820 0.073 0.000 2.121 266 A HA -0.122 4.201 4.320 0.005 0.000 0.218 266 A C 1.132 178.667 177.584 -0.081 0.000 1.154 266 A CA 0.983 53.013 52.037 -0.011 0.000 0.679 266 A CB -0.342 18.637 19.000 -0.034 0.000 0.795 266 A HN 0.357 nan 8.150 nan 0.000 0.458 267 H N -1.447 117.658 119.070 0.059 0.000 2.520 267 H HA 0.264 4.823 4.556 0.005 0.000 0.284 267 H C 1.481 176.723 175.328 -0.143 0.000 1.037 267 H CA 0.412 56.496 56.048 0.060 0.000 1.168 267 H CB 0.239 30.161 29.762 0.267 0.000 1.497 267 H HN 0.614 nan 8.280 nan 0.000 0.547 268 G N 1.065 109.838 108.800 -0.045 0.000 2.143 268 G HA2 -0.267 3.696 3.960 0.005 0.000 0.249 268 G HA3 -0.267 3.696 3.960 0.005 0.000 0.249 268 G C -0.188 174.559 174.900 -0.255 0.000 0.981 268 G CA -0.176 44.815 45.100 -0.181 0.000 0.665 268 G HN 0.239 nan 8.290 nan 0.000 0.528 269 F N 0.852 120.854 119.950 0.087 0.000 2.422 269 F HA 0.523 5.053 4.527 0.005 0.000 0.333 269 F C 1.048 176.903 175.800 0.093 0.000 1.095 269 F CA -1.055 56.996 58.000 0.085 0.000 1.038 269 F CB 0.970 40.012 39.000 0.069 0.000 1.156 269 F HN 0.113 nan 8.300 nan 0.000 0.483 270 H N 2.113 121.310 119.070 0.210 0.000 2.871 270 H HA -0.034 4.525 4.556 0.005 0.000 0.355 270 H C 1.106 176.497 175.328 0.104 0.000 1.092 270 H CA 0.495 56.613 56.048 0.116 0.000 1.420 270 H CB 0.762 30.546 29.762 0.036 0.000 1.400 270 H HN 0.925 nan 8.280 nan 0.000 0.604 271 H N 2.803 121.639 119.070 -0.391 0.000 2.456 271 H HA -0.070 4.489 4.556 0.005 0.000 0.296 271 H C 1.549 176.808 175.328 -0.115 0.000 1.079 271 H CA 1.533 57.438 56.048 -0.238 0.000 1.322 271 H CB -0.036 29.559 29.762 -0.278 0.000 1.388 271 H HN 0.483 nan 8.280 nan 0.000 0.538 272 L N 0.556 121.548 121.223 -0.385 0.000 2.591 272 L HA 0.035 4.378 4.340 0.005 0.000 0.228 272 L C 0.657 177.564 176.870 0.061 0.000 1.133 272 L CA -0.133 54.657 54.840 -0.084 0.000 0.880 272 L CB -0.199 41.831 42.059 -0.049 0.000 1.033 272 L HN 0.324 nan 8.230 nan 0.000 0.450 273 D N 1.027 121.499 120.400 0.120 0.000 2.581 273 D HA -0.079 4.564 4.640 0.005 0.000 0.238 273 D C 0.573 176.867 176.300 -0.010 0.000 1.145 273 D CA 0.428 54.477 54.000 0.083 0.000 0.866 273 D CB 0.983 41.882 40.800 0.165 0.000 1.151 273 D HN 0.098 nan 8.370 nan 0.000 0.500 274 S N 1.068 116.768 115.700 0.001 0.000 2.593 274 S HA 0.038 4.512 4.470 0.005 0.000 0.236 274 S C 0.714 175.301 174.600 -0.023 0.000 0.991 274 S CA -0.611 57.581 58.200 -0.013 0.000 0.963 274 S CB 0.231 63.442 63.200 0.018 0.000 0.865 274 S HN 0.542 nan 8.310 nan 0.000 0.488 275 S N 2.411 118.093 115.700 -0.029 0.000 2.569 275 S HA 0.169 4.642 4.470 0.005 0.000 0.274 275 S C -1.950 172.615 174.600 -0.059 0.000 1.353 275 S CA -0.619 57.570 58.200 -0.017 0.000 1.023 275 S CB 0.280 63.502 63.200 0.036 0.000 0.876 275 S HN -0.018 nan 8.310 nan 0.000 0.540 276 P HA -0.013 nan 4.420 nan 0.000 0.218 276 P C 0.989 178.258 177.300 -0.053 0.000 1.149 276 P CA 1.016 64.101 63.100 -0.025 0.000 0.817 276 P CB 0.028 31.731 31.700 0.005 0.000 0.785 277 E N 0.106 120.281 120.200 -0.040 0.000 2.031 277 E HA -0.131 4.222 4.350 0.005 0.000 0.193 277 E C 2.219 178.607 176.600 -0.354 0.000 0.994 277 E CA 1.579 57.962 56.400 -0.028 0.000 0.800 277 E CB -1.354 28.470 29.700 0.207 0.000 0.752 277 E HN 0.088 nan 8.360 nan 0.000 0.447 278 A N 0.938 123.275 122.820 -0.805 0.000 1.948 278 A HA -0.236 4.087 4.320 0.005 0.000 0.220 278 A C 2.119 179.413 177.584 -0.482 0.000 1.177 278 A CA 1.766 53.066 52.037 -1.228 0.000 0.636 278 A CB -0.486 17.938 19.000 -0.961 0.000 0.815 278 A HN 0.154 nan 8.150 nan 0.000 0.449 279 M N -0.535 118.920 119.600 -0.242 0.000 2.229 279 M HA -0.097 4.386 4.480 0.005 0.000 0.264 279 M C 1.806 178.082 176.300 -0.040 0.000 1.063 279 M CA 1.250 56.506 55.300 -0.074 0.000 1.114 279 M CB -0.830 31.754 32.600 -0.027 0.000 1.387 279 M HN 0.349 nan 8.290 nan 0.000 0.420 280 K N 0.051 120.406 120.400 -0.076 0.000 2.103 280 K HA -0.018 4.305 4.320 0.005 0.000 0.204 280 K C 2.123 178.687 176.600 -0.059 0.000 1.052 280 K CA 0.912 57.175 56.287 -0.040 0.000 0.945 280 K CB -0.647 31.842 32.500 -0.019 0.000 0.722 280 K HN 0.210 nan 8.250 nan 0.000 0.443 281 V N 1.103 120.939 119.914 -0.129 0.000 2.287 281 V HA -0.274 3.849 4.120 0.005 0.000 0.248 281 V C 2.411 178.461 176.094 -0.074 0.000 1.053 281 V CA 2.184 64.365 62.300 -0.199 0.000 1.027 281 V CB -0.655 30.965 31.823 -0.339 0.000 0.646 281 V HN 0.357 nan 8.190 nan 0.000 0.447 282 H N 0.328 119.328 119.070 -0.116 0.000 2.428 282 H HA 0.025 4.584 4.556 0.005 0.000 0.296 282 H C 2.116 177.501 175.328 0.095 0.000 1.062 282 H CA 1.338 57.381 56.048 -0.008 0.000 1.350 282 H CB -0.275 29.484 29.762 -0.006 0.000 1.403 282 H HN 0.345 nan 8.280 nan 0.000 0.533 283 A N 0.740 123.535 122.820 -0.041 0.000 1.908 283 A HA -0.142 4.181 4.320 0.005 0.000 0.218 283 A C 2.594 180.140 177.584 -0.062 0.000 1.181 283 A CA 1.935 53.937 52.037 -0.058 0.000 0.627 283 A CB -1.310 17.687 19.000 -0.005 0.000 0.818 283 A HN 0.583 nan 8.150 nan 0.000 0.445 284 A N -1.547 121.254 122.820 -0.031 0.000 1.968 284 A HA 0.056 4.379 4.320 0.005 0.000 0.217 284 A C 1.999 179.583 177.584 -0.000 0.000 1.169 284 A CA 1.422 53.453 52.037 -0.010 0.000 0.638 284 A CB -0.632 18.373 19.000 0.009 0.000 0.812 284 A HN 0.668 nan 8.150 nan 0.000 0.446 285 F N 0.878 120.744 119.950 -0.141 0.000 2.102 285 F HA -0.150 4.380 4.527 0.005 0.000 0.298 285 F C 2.130 177.867 175.800 -0.105 0.000 1.105 285 F CA 2.169 60.086 58.000 -0.138 0.000 1.239 285 F CB -0.333 38.558 39.000 -0.181 0.000 0.991 285 F HN 0.389 nan 8.300 nan 0.000 0.474 286 E N -0.207 119.884 120.200 -0.182 0.000 2.204 286 E HA -0.277 4.076 4.350 0.005 0.000 0.195 286 E C 2.048 178.589 176.600 -0.099 0.000 0.990 286 E CA 1.240 57.598 56.400 -0.070 0.000 0.821 286 E CB -0.171 29.531 29.700 0.004 0.000 0.750 286 E HN 0.570 nan 8.360 nan 0.000 0.477 287 E N 0.339 120.477 120.200 -0.102 0.000 2.152 287 E HA -0.132 4.222 4.350 0.005 0.000 0.192 287 E C 1.943 178.481 176.600 -0.103 0.000 0.983 287 E CA 0.990 57.344 56.400 -0.077 0.000 0.818 287 E CB 0.132 29.803 29.700 -0.048 0.000 0.758 287 E HN 0.162 nan 8.360 nan 0.000 0.467 288 R N -0.571 119.835 120.500 -0.156 0.000 2.073 288 R HA 0.046 4.389 4.340 0.005 0.000 0.229 288 R C 0.003 176.184 176.300 -0.200 0.000 1.120 288 R CA 1.064 57.067 56.100 -0.162 0.000 0.967 288 R CB 0.321 30.514 30.300 -0.178 0.000 0.862 288 R HN 0.009 nan 8.270 nan 0.000 0.436 289 V N 2.732 122.447 119.914 -0.332 0.000 2.398 289 V HA 0.257 4.380 4.120 0.005 0.000 0.282 289 V C -2.479 173.625 176.094 0.017 0.000 1.014 289 V CA -2.296 59.869 62.300 -0.224 0.000 0.838 289 V CB 1.536 33.064 31.823 -0.493 0.000 1.018 289 V HN -0.010 nan 8.190 nan 0.000 0.432 290 P HA 0.159 nan 4.420 nan 0.000 0.269 290 P C -0.163 176.974 177.300 -0.273 0.000 1.209 290 P CA -0.376 62.674 63.100 -0.083 0.000 0.776 290 P CB 0.558 32.194 31.700 -0.106 0.000 0.876 291 R N 4.323 124.453 120.500 -0.617 0.000 2.449 291 R HA 0.186 4.529 4.340 0.005 0.000 0.296 291 R C -2.123 173.734 176.300 -0.738 0.000 1.047 291 R CA -1.143 54.175 56.100 -1.303 0.000 1.018 291 R CB -0.558 28.955 30.300 -1.313 0.000 0.962 291 R HN 0.345 nan 8.270 nan 0.000 0.428 292 P HA 0.046 nan 4.420 nan 0.000 0.272 292 P C -1.187 175.939 177.300 -0.290 0.000 1.223 292 P CA -0.429 62.484 63.100 -0.311 0.000 0.784 292 P CB 0.902 32.494 31.700 -0.180 0.000 0.923 293 V N 1.499 121.301 119.914 -0.187 0.000 2.444 293 V HA 0.575 4.698 4.120 0.005 0.000 0.294 293 V C 0.380 176.412 176.094 -0.103 0.000 1.022 293 V CA -0.775 61.433 62.300 -0.152 0.000 0.850 293 V CB 1.219 32.965 31.823 -0.129 0.000 0.992 293 V HN 0.752 nan 8.190 nan 0.000 0.426 294 A N 4.073 126.837 122.820 -0.093 0.000 2.287 294 A HA 0.875 5.198 4.320 0.005 0.000 0.273 294 A C 0.447 177.985 177.584 -0.076 0.000 1.091 294 A CA 0.194 52.190 52.037 -0.069 0.000 0.817 294 A CB 0.842 19.804 19.000 -0.062 0.000 1.069 294 A HN 1.018 nan 8.150 nan 0.000 0.492 295 T N -3.088 111.421 114.554 -0.075 0.000 2.864 295 T HA 0.448 4.802 4.350 0.005 0.000 0.289 295 T C 0.789 175.416 174.700 -0.122 0.000 1.082 295 T CA 0.019 62.065 62.100 -0.090 0.000 1.009 295 T CB 0.666 69.494 68.868 -0.068 0.000 1.234 295 T HN 0.467 nan 8.240 nan 0.000 0.526 296 V N 1.222 121.051 119.914 -0.142 0.000 2.332 296 V HA -0.165 3.959 4.120 0.005 0.000 0.248 296 V C 3.019 179.041 176.094 -0.119 0.000 1.055 296 V CA 2.587 64.781 62.300 -0.175 0.000 1.038 296 V CB -1.008 30.720 31.823 -0.158 0.000 0.651 296 V HN 1.076 nan 8.190 nan 0.000 0.450 297 S N -0.529 115.126 115.700 -0.075 0.000 2.400 297 S HA -0.235 4.238 4.470 0.005 0.000 0.232 297 S C 2.040 176.634 174.600 -0.010 0.000 1.025 297 S CA 2.282 60.458 58.200 -0.040 0.000 0.993 297 S CB -0.424 62.759 63.200 -0.028 0.000 0.808 297 S HN 0.723 nan 8.310 nan 0.000 0.478 298 T N 1.672 116.222 114.554 -0.007 0.000 2.684 298 T HA -0.079 4.274 4.350 0.005 0.000 0.267 298 T C 1.844 176.627 174.700 0.138 0.000 1.036 298 T CA 1.669 63.804 62.100 0.057 0.000 1.148 298 T CB -0.618 68.272 68.868 0.036 0.000 0.863 298 T HN 0.305 nan 8.240 nan 0.000 0.436 299 V N 1.797 121.728 119.914 0.028 0.000 2.343 299 V HA -0.150 3.973 4.120 0.005 0.000 0.247 299 V C 2.933 179.077 176.094 0.084 0.000 1.051 299 V CA 1.593 63.916 62.300 0.037 0.000 1.036 299 V CB -1.297 30.448 31.823 -0.131 0.000 0.654 299 V HN 0.540 nan 8.190 nan 0.000 0.451 300 A N 0.009 122.829 122.820 0.001 0.000 1.940 300 A HA -0.283 4.040 4.320 0.005 0.000 0.219 300 A C 1.955 179.587 177.584 0.081 0.000 1.176 300 A CA 2.121 54.150 52.037 -0.014 0.000 0.631 300 A CB -0.659 18.300 19.000 -0.068 0.000 0.814 300 A HN 0.545 nan 8.150 nan 0.000 0.446 301 D N -0.849 119.605 120.400 0.091 0.000 2.149 301 D HA -0.140 4.503 4.640 0.005 0.000 0.198 301 D C 1.750 178.092 176.300 0.070 0.000 0.990 301 D CA 1.280 55.322 54.000 0.071 0.000 0.839 301 D CB -0.539 40.270 40.800 0.014 0.000 0.948 301 D HN 0.649 nan 8.370 nan 0.000 0.460 302 H N 0.106 119.228 119.070 0.087 0.000 2.321 302 H HA -0.025 4.534 4.556 0.005 0.000 0.300 302 H C 2.423 177.851 175.328 0.167 0.000 1.087 302 H CA 0.682 56.800 56.048 0.116 0.000 1.319 302 H CB -0.120 29.696 29.762 0.091 0.000 1.379 302 H HN 0.164 nan 8.280 nan 0.000 0.501 303 L N 0.590 121.979 121.223 0.277 0.000 2.093 303 L HA -0.171 4.172 4.340 0.005 0.000 0.208 303 L C 2.192 179.332 176.870 0.450 0.000 1.085 303 L CA 0.826 55.848 54.840 0.302 0.000 0.755 303 L CB -0.229 41.913 42.059 0.138 0.000 0.904 303 L HN 0.157 nan 8.230 nan 0.000 0.435 304 D N -1.027 119.616 120.400 0.405 0.000 2.097 304 D HA -0.238 4.405 4.640 0.005 0.000 0.195 304 D C 1.985 178.417 176.300 0.220 0.000 0.989 304 D CA 1.466 55.695 54.000 0.381 0.000 0.827 304 D CB -0.085 40.887 40.800 0.286 0.000 0.966 304 D HN 0.395 nan 8.370 nan 0.000 0.456 305 H N -0.086 119.044 119.070 0.099 0.000 2.357 305 H HA 0.053 4.612 4.556 0.005 0.000 0.301 305 H C 2.125 177.479 175.328 0.044 0.000 1.082 305 H CA 1.376 57.445 56.048 0.035 0.000 1.342 305 H CB -0.092 29.656 29.762 -0.023 0.000 1.389 305 H HN 0.001 nan 8.280 nan 0.000 0.511 306 M N -0.336 119.308 119.600 0.073 0.000 2.159 306 M HA -0.145 4.338 4.480 0.005 0.000 0.263 306 M C 2.525 178.819 176.300 -0.010 0.000 1.063 306 M CA 1.719 57.026 55.300 0.012 0.000 1.110 306 M CB -0.128 32.539 32.600 0.111 0.000 1.374 306 M HN 0.224 nan 8.290 nan 0.000 0.411 307 R N 0.705 121.239 120.500 0.057 0.000 2.081 307 R HA -0.202 4.141 4.340 0.005 0.000 0.235 307 R C 2.120 178.362 176.300 -0.096 0.000 1.131 307 R CA 1.947 58.038 56.100 -0.016 0.000 0.960 307 R CB -0.232 30.008 30.300 -0.101 0.000 0.856 307 R HN 0.489 nan 8.270 nan 0.000 0.436 308 E N -0.262 119.862 120.200 -0.127 0.000 2.106 308 E HA -0.141 4.212 4.350 0.005 0.000 0.192 308 E C 1.653 178.148 176.600 -0.174 0.000 0.984 308 E CA 1.506 57.817 56.400 -0.149 0.000 0.806 308 E CB 0.186 29.801 29.700 -0.142 0.000 0.750 308 E HN 0.270 nan 8.360 nan 0.000 0.458 309 V N 0.654 120.414 119.914 -0.256 0.000 2.426 309 V HA -0.011 4.112 4.120 0.005 0.000 0.242 309 V C 2.272 178.293 176.094 -0.121 0.000 1.036 309 V CA 1.569 63.742 62.300 -0.213 0.000 1.044 309 V CB 0.012 31.654 31.823 -0.301 0.000 0.688 309 V HN 0.420 nan 8.190 nan 0.000 0.462 310 A N -1.021 121.746 122.820 -0.089 0.000 2.044 310 A HA 0.548 4.871 4.320 0.005 0.000 0.213 310 A C 1.273 178.885 177.584 0.047 0.000 1.169 310 A CA 0.988 53.002 52.037 -0.039 0.000 0.724 310 A CB -0.068 18.931 19.000 -0.002 0.000 0.840 310 A HN 1.237 nan 8.150 nan 0.000 0.463 311 G N -1.993 106.833 108.800 0.043 0.000 2.697 311 G HA2 0.042 4.005 3.960 0.005 0.000 0.686 311 G HA3 0.042 4.005 3.960 0.005 0.000 0.686 311 G C 0.433 175.373 174.900 0.066 0.000 1.179 311 G CA -0.179 44.968 45.100 0.078 0.000 0.765 311 G HN 0.904 nan 8.290 nan 0.000 0.649 312 V N 0.658 120.552 119.914 -0.034 0.000 2.720 312 V HA -0.049 4.074 4.120 0.005 0.000 0.256 312 V C 2.092 178.145 176.094 -0.069 0.000 1.082 312 V CA 2.719 64.984 62.300 -0.058 0.000 1.101 312 V CB -0.243 31.495 31.823 -0.143 0.000 0.693 312 V HN 0.727 nan 8.190 nan 0.000 0.479 313 D N -1.072 119.217 120.400 -0.184 0.000 2.363 313 D HA -0.024 4.619 4.640 0.005 0.000 0.226 313 D C 0.859 176.761 176.300 -0.663 0.000 1.020 313 D CA 0.693 54.442 54.000 -0.419 0.000 0.892 313 D CB -0.114 40.349 40.800 -0.562 0.000 0.900 313 D HN 0.615 nan 8.370 nan 0.000 0.531 314 H N -0.283 118.802 119.070 0.025 0.000 2.510 314 H HA 0.311 4.870 4.556 0.005 0.000 0.266 314 H C 0.161 175.520 175.328 0.051 0.000 1.146 314 H CA -0.047 56.020 56.048 0.032 0.000 0.993 314 H CB 0.978 30.751 29.762 0.019 0.000 1.727 314 H HN 0.010 nan 8.280 nan 0.000 0.590 315 L N -0.249 121.036 121.223 0.102 0.000 2.370 315 L HA 0.731 5.074 4.340 0.005 0.000 0.266 315 L C 0.550 177.484 176.870 0.107 0.000 1.002 315 L CA -0.873 54.044 54.840 0.127 0.000 0.818 315 L CB 2.611 44.785 42.059 0.190 0.000 1.325 315 L HN 0.183 nan 8.230 nan 0.000 0.418 316 G N 1.460 110.323 108.800 0.104 0.000 2.846 316 G HA2 0.762 4.725 3.960 0.005 0.000 0.299 316 G HA3 0.762 4.725 3.960 0.005 0.000 0.299 316 G C -1.640 173.319 174.900 0.098 0.000 1.242 316 G CA -0.517 44.636 45.100 0.090 0.000 0.800 316 G HN 0.379 nan 8.290 nan 0.000 0.538 317 I N 0.196 120.815 120.570 0.081 0.000 2.569 317 I HA 0.614 4.787 4.170 0.005 0.000 0.290 317 I C -0.142 175.988 176.117 0.022 0.000 1.088 317 I CA -0.772 60.578 61.300 0.083 0.000 1.047 317 I CB 2.687 40.787 38.000 0.166 0.000 1.237 317 I HN 0.727 nan 8.210 nan 0.000 0.421 318 G N 2.979 111.740 108.800 -0.066 0.000 2.954 318 G HA2 0.421 4.385 3.960 0.005 0.000 0.290 318 G HA3 0.421 4.385 3.960 0.005 0.000 0.290 318 G C 0.545 175.277 174.900 -0.280 0.000 1.574 318 G CA -0.244 44.816 45.100 -0.066 0.000 1.088 318 G HN 0.844 nan 8.290 nan 0.000 0.557 319 G N 1.197 109.739 108.800 -0.430 0.000 2.443 319 G HA2 0.041 4.005 3.960 0.005 0.000 0.219 319 G HA3 0.041 4.005 3.960 0.005 0.000 0.219 319 G C 0.845 175.360 174.900 -0.641 0.000 1.131 319 G CA 0.993 45.498 45.100 -0.990 0.000 0.775 319 G HN 0.811 nan 8.290 nan 0.000 0.547 320 D N -2.124 118.128 120.400 -0.248 0.000 2.945 320 D HA -0.170 4.473 4.640 0.005 0.000 0.225 320 D C -0.162 176.110 176.300 -0.047 0.000 1.158 320 D CA 0.304 54.253 54.000 -0.084 0.000 0.805 320 D CB -1.875 38.905 40.800 -0.033 0.000 1.098 320 D HN 0.476 nan 8.370 nan 0.000 0.426 321 Y N 0.429 120.774 120.300 0.075 0.000 2.457 321 Y HA 0.100 4.653 4.550 0.005 0.000 0.341 321 Y C 1.771 177.819 175.900 0.245 0.000 1.240 321 Y CA 0.308 58.520 58.100 0.187 0.000 1.437 321 Y CB 0.440 38.987 38.460 0.146 0.000 1.328 321 Y HN -0.036 nan 8.280 nan 0.000 0.588 322 D N 1.214 121.917 120.400 0.505 0.000 2.913 322 D HA -0.199 4.444 4.640 0.005 0.000 0.228 322 D C 0.988 177.404 176.300 0.194 0.000 1.180 322 D CA 1.431 55.580 54.000 0.249 0.000 0.761 322 D CB -0.906 40.033 40.800 0.231 0.000 1.085 322 D HN 0.941 nan 8.370 nan 0.000 0.420 323 G N -1.405 107.509 108.800 0.191 0.000 3.228 323 G HA2 0.242 4.205 3.960 0.005 0.000 0.245 323 G HA3 0.242 4.205 3.960 0.005 0.000 0.245 323 G C 0.301 175.257 174.900 0.094 0.000 1.051 323 G CA 0.640 45.815 45.100 0.124 0.000 0.809 323 G HN 0.316 nan 8.290 nan 0.000 0.531 324 T N 0.327 114.945 114.554 0.107 0.000 3.041 324 T HA 0.512 4.865 4.350 0.005 0.000 0.321 324 T C -2.092 172.633 174.700 0.041 0.000 1.184 324 T CA -1.018 61.114 62.100 0.054 0.000 1.050 324 T CB 2.523 71.403 68.868 0.020 0.000 1.159 324 T HN -0.116 nan 8.240 nan 0.000 0.469 325 P HA 0.224 nan 4.420 nan 0.000 0.224 325 P C -0.087 176.872 177.300 -0.569 0.000 1.157 325 P CA 0.425 63.267 63.100 -0.428 0.000 0.799 325 P CB 0.189 31.448 31.700 -0.734 0.000 0.809 326 F N 0.272 120.272 119.950 0.083 0.000 2.538 326 F HA 0.496 5.026 4.527 0.005 0.000 0.325 326 F C 0.844 176.653 175.800 0.014 0.000 1.066 326 F CA -0.540 57.485 58.000 0.043 0.000 0.946 326 F CB 1.855 40.840 39.000 -0.026 0.000 1.199 326 F HN -0.295 nan 8.300 nan 0.000 0.473 327 T N -0.570 114.099 114.554 0.191 0.000 2.896 327 T HA 0.595 4.949 4.350 0.005 0.000 0.297 327 T C -3.051 171.659 174.700 0.016 0.000 1.108 327 T CA -2.494 59.641 62.100 0.057 0.000 1.004 327 T CB 1.915 70.792 68.868 0.015 0.000 1.159 327 T HN 0.100 nan 8.240 nan 0.000 0.499 328 P HA 0.317 nan 4.420 nan 0.000 0.272 328 P C -0.621 176.631 177.300 -0.080 0.000 1.223 328 P CA -0.377 62.673 63.100 -0.084 0.000 0.784 328 P CB 0.229 31.836 31.700 -0.156 0.000 0.923 329 D N 0.910 121.265 120.400 -0.076 0.000 2.493 329 D HA 0.259 4.902 4.640 0.005 0.000 0.240 329 D C 1.601 177.845 176.300 -0.093 0.000 1.142 329 D CA 1.832 55.791 54.000 -0.068 0.000 0.872 329 D CB -0.035 40.728 40.800 -0.062 0.000 1.173 329 D HN 0.664 nan 8.370 nan 0.000 0.467 330 G N 1.958 110.707 108.800 -0.084 0.000 2.199 330 G HA2 -0.259 3.704 3.960 0.005 0.000 0.254 330 G HA3 -0.259 3.704 3.960 0.005 0.000 0.254 330 G C 0.577 175.396 174.900 -0.135 0.000 0.982 330 G CA 0.082 45.122 45.100 -0.100 0.000 0.632 330 G HN 0.489 nan 8.290 nan 0.000 0.529 331 L N 0.946 122.084 121.223 -0.142 0.000 3.291 331 L HA 0.428 4.771 4.340 0.005 0.000 0.307 331 L C 2.040 178.913 176.870 0.005 0.000 1.303 331 L CA 0.237 54.992 54.840 -0.142 0.000 0.949 331 L CB 0.555 42.390 42.059 -0.373 0.000 1.375 331 L HN 0.179 nan 8.230 nan 0.000 0.596 332 G N 0.346 109.130 108.800 -0.027 0.000 2.509 332 G HA2 -0.084 3.879 3.960 0.005 0.000 0.218 332 G HA3 -0.084 3.879 3.960 0.005 0.000 0.218 332 G C 0.250 175.116 174.900 -0.056 0.000 1.124 332 G CA 1.089 46.185 45.100 -0.005 0.000 0.776 332 G HN 0.565 nan 8.290 nan 0.000 0.547 333 D N -2.915 117.380 120.400 -0.176 0.000 2.779 333 D HA 0.098 4.741 4.640 0.005 0.000 0.331 333 D C 1.038 176.830 176.300 -0.845 0.000 1.331 333 D CA 0.139 53.868 54.000 -0.452 0.000 0.866 333 D CB 0.700 41.424 40.800 -0.127 0.000 1.409 333 D HN 0.281 nan 8.370 nan 0.000 0.486 334 V N -1.123 118.307 119.914 -0.807 0.000 3.078 334 V HA -0.043 4.081 4.120 0.005 0.000 0.265 334 V C 1.523 177.515 176.094 -0.170 0.000 1.122 334 V CA 2.033 63.981 62.300 -0.585 0.000 1.141 334 V CB -1.334 30.381 31.823 -0.179 0.000 0.735 334 V HN 0.649 nan 8.190 nan 0.000 0.498 335 S N 0.392 116.002 115.700 -0.150 0.000 2.607 335 S HA 0.176 4.649 4.470 0.005 0.000 0.224 335 S C 1.753 176.331 174.600 -0.037 0.000 0.969 335 S CA 0.657 58.839 58.200 -0.030 0.000 0.927 335 S CB -0.182 63.001 63.200 -0.029 0.000 0.772 335 S HN 0.737 nan 8.310 nan 0.000 0.533 336 G N -0.102 108.600 108.800 -0.164 0.000 2.712 336 G HA2 0.081 4.044 3.960 0.005 0.000 0.212 336 G HA3 0.081 4.044 3.960 0.005 0.000 0.212 336 G C 0.833 175.683 174.900 -0.083 0.000 1.142 336 G CA -0.029 44.987 45.100 -0.139 0.000 0.789 336 G HN 0.565 nan 8.290 nan 0.000 0.535 337 Y N 1.533 121.882 120.300 0.082 0.000 2.193 337 Y HA -0.080 4.474 4.550 0.006 0.000 0.285 337 Y C 0.430 176.352 175.900 0.038 0.000 1.166 337 Y CA 1.445 59.606 58.100 0.102 0.000 1.181 337 Y CB -1.376 37.172 38.460 0.146 0.000 0.976 337 Y HN 0.243 nan 8.280 nan 0.000 0.520 338 P HA -0.155 nan 4.420 nan 0.000 0.217 338 P C 1.014 178.334 177.300 0.033 0.000 1.148 338 P CA 1.734 64.887 63.100 0.089 0.000 0.828 338 P CB 0.024 31.764 31.700 0.067 0.000 0.783 339 N N -0.777 117.923 118.700 -0.000 0.000 2.166 339 N HA -0.136 4.607 4.740 0.005 0.000 0.186 339 N C 1.605 177.076 175.510 -0.065 0.000 1.019 339 N CA 0.891 53.916 53.050 -0.042 0.000 0.856 339 N CB -1.028 37.415 38.487 -0.073 0.000 0.993 339 N HN 0.135 nan 8.380 nan 0.000 0.426 340 L N 1.071 122.251 121.223 -0.072 0.000 2.056 340 L HA -0.003 4.340 4.340 0.005 0.000 0.207 340 L C 1.845 178.660 176.870 -0.092 0.000 1.078 340 L CA 1.219 55.997 54.840 -0.103 0.000 0.749 340 L CB -0.471 41.533 42.059 -0.091 0.000 0.901 340 L HN -0.015 nan 8.230 nan 0.000 0.433 341 I N 0.328 120.882 120.570 -0.028 0.000 2.226 341 I HA -0.237 3.936 4.170 0.005 0.000 0.245 341 I C 2.713 178.804 176.117 -0.044 0.000 1.100 341 I CA 1.438 62.716 61.300 -0.037 0.000 1.374 341 I CB -2.053 35.966 38.000 0.031 0.000 1.057 341 I HN 0.358 nan 8.210 nan 0.000 0.413 342 A N 0.567 123.373 122.820 -0.024 0.000 1.902 342 A HA -0.257 4.067 4.320 0.005 0.000 0.217 342 A C 2.305 179.867 177.584 -0.036 0.000 1.181 342 A CA 2.006 54.032 52.037 -0.018 0.000 0.623 342 A CB -0.636 18.358 19.000 -0.011 0.000 0.818 342 A HN 0.429 nan 8.150 nan 0.000 0.443 343 E N 0.279 120.441 120.200 -0.064 0.000 2.110 343 E HA -0.149 4.204 4.350 0.005 0.000 0.193 343 E C 1.781 178.325 176.600 -0.093 0.000 0.988 343 E CA 1.385 57.742 56.400 -0.071 0.000 0.804 343 E CB -0.418 29.228 29.700 -0.089 0.000 0.745 343 E HN 0.614 nan 8.360 nan 0.000 0.458 344 L N -0.136 120.973 121.223 -0.189 0.000 2.093 344 L HA -0.122 4.221 4.340 0.005 0.000 0.208 344 L C 2.540 179.389 176.870 -0.034 0.000 1.085 344 L CA 0.796 55.431 54.840 -0.342 0.000 0.755 344 L CB -0.422 41.178 42.059 -0.765 0.000 0.904 344 L HN 0.215 nan 8.230 nan 0.000 0.435 345 L N -0.313 120.913 121.223 0.006 0.000 2.042 345 L HA -0.258 4.085 4.340 0.005 0.000 0.210 345 L C 2.164 179.085 176.870 0.085 0.000 1.076 345 L CA 1.168 56.058 54.840 0.083 0.000 0.749 345 L CB -0.585 41.507 42.059 0.054 0.000 0.893 345 L HN 0.288 nan 8.230 nan 0.000 0.432 346 D N -0.091 120.337 120.400 0.048 0.000 2.218 346 D HA -0.124 4.519 4.640 0.005 0.000 0.204 346 D C 2.019 178.364 176.300 0.075 0.000 0.976 346 D CA 0.985 55.013 54.000 0.047 0.000 0.853 346 D CB -0.054 40.759 40.800 0.022 0.000 0.939 346 D HN 0.296 nan 8.370 nan 0.000 0.481 347 R N -0.495 120.073 120.500 0.112 0.000 2.320 347 R HA 0.215 4.558 4.340 0.005 0.000 0.211 347 R C 1.132 177.572 176.300 0.233 0.000 0.931 347 R CA 0.497 56.701 56.100 0.175 0.000 1.071 347 R CB 0.442 30.878 30.300 0.227 0.000 1.025 347 R HN 0.105 nan 8.270 nan 0.000 0.495 348 G N 0.473 109.396 108.800 0.204 0.000 2.141 348 G HA2 -0.226 3.737 3.960 0.005 0.000 0.242 348 G HA3 -0.226 3.737 3.960 0.005 0.000 0.242 348 G C -0.403 174.623 174.900 0.211 0.000 0.982 348 G CA -0.376 44.825 45.100 0.167 0.000 0.662 348 G HN 0.232 nan 8.290 nan 0.000 0.527 349 W N 2.134 123.446 121.300 0.020 0.000 2.210 349 W HA 0.520 5.182 4.660 0.005 0.000 0.330 349 W C 1.309 177.839 176.519 0.018 0.000 1.334 349 W CA 0.261 57.618 57.345 0.020 0.000 1.227 349 W CB 0.644 30.121 29.460 0.028 0.000 1.178 349 W HN 0.555 nan 8.180 nan 0.000 0.560 350 S N 1.852 117.648 115.700 0.161 0.000 2.645 350 S HA 0.069 4.542 4.470 0.005 0.000 0.266 350 S C 1.048 175.722 174.600 0.124 0.000 1.258 350 S CA -0.422 57.840 58.200 0.103 0.000 0.990 350 S CB 1.368 64.587 63.200 0.032 0.000 0.967 350 S HN 0.694 nan 8.310 nan 0.000 0.556 351 Q N 0.887 120.739 119.800 0.087 0.000 2.135 351 Q HA -0.130 4.213 4.340 0.005 0.000 0.204 351 Q C 1.776 177.809 176.000 0.055 0.000 0.981 351 Q CA 1.981 57.835 55.803 0.084 0.000 0.856 351 Q CB -0.458 28.323 28.738 0.072 0.000 0.902 351 Q HN 0.815 nan 8.270 nan 0.000 0.425 352 S N 1.046 116.759 115.700 0.022 0.000 2.406 352 S HA -0.098 4.376 4.470 0.005 0.000 0.228 352 S C 1.240 175.836 174.600 -0.008 0.000 1.020 352 S CA 1.035 59.216 58.200 -0.031 0.000 0.965 352 S CB -0.150 63.025 63.200 -0.041 0.000 0.798 352 S HN 0.469 nan 8.310 nan 0.000 0.488 353 D N 1.823 122.248 120.400 0.042 0.000 2.117 353 D HA -0.042 4.601 4.640 0.005 0.000 0.197 353 D C 1.808 178.238 176.300 0.216 0.000 0.987 353 D CA 0.860 54.913 54.000 0.088 0.000 0.829 353 D CB -0.288 40.553 40.800 0.068 0.000 0.961 353 D HN 0.332 nan 8.370 nan 0.000 0.460 354 L N 0.561 121.923 121.223 0.231 0.000 2.131 354 L HA -0.017 4.327 4.340 0.005 0.000 0.206 354 L C 2.520 179.469 176.870 0.131 0.000 1.087 354 L CA 0.744 55.714 54.840 0.216 0.000 0.767 354 L CB -0.330 41.837 42.059 0.180 0.000 0.917 354 L HN -0.052 nan 8.230 nan 0.000 0.441 355 A N 0.275 123.121 122.820 0.043 0.000 1.972 355 A HA -0.204 4.119 4.320 0.005 0.000 0.219 355 A C 2.314 179.870 177.584 -0.047 0.000 1.169 355 A CA 1.549 53.540 52.037 -0.077 0.000 0.635 355 A CB -0.268 18.445 19.000 -0.479 0.000 0.810 355 A HN 0.322 nan 8.150 nan 0.000 0.446 356 K N -0.917 119.469 120.400 -0.023 0.000 2.025 356 K HA -0.057 4.266 4.320 0.005 0.000 0.207 356 K C 1.933 178.576 176.600 0.071 0.000 1.049 356 K CA 1.259 57.549 56.287 0.005 0.000 0.933 356 K CB -0.378 32.112 32.500 -0.016 0.000 0.714 356 K HN 0.385 nan 8.250 nan 0.000 0.438 357 L N 1.452 122.754 121.223 0.131 0.000 2.012 357 L HA -0.222 4.122 4.340 0.005 0.000 0.210 357 L C 2.377 179.327 176.870 0.133 0.000 1.073 357 L CA 2.300 57.234 54.840 0.158 0.000 0.748 357 L CB -0.855 41.331 42.059 0.211 0.000 0.891 357 L HN 0.361 nan 8.230 nan 0.000 0.431 358 T N -4.450 110.198 114.554 0.158 0.000 2.814 358 T HA -0.166 4.187 4.350 0.005 0.000 0.254 358 T C 1.680 176.526 174.700 0.245 0.000 1.037 358 T CA 1.097 63.306 62.100 0.182 0.000 1.143 358 T CB -0.786 68.205 68.868 0.205 0.000 0.866 358 T HN 0.612 nan 8.240 nan 0.000 0.431 359 W N 1.470 122.819 121.300 0.082 0.000 3.412 359 W HA 0.353 5.015 4.660 0.002 0.000 0.236 359 W C 1.848 178.417 176.519 0.083 0.000 1.030 359 W CA -0.041 57.374 57.345 0.117 0.000 1.850 359 W CB 0.475 30.096 29.460 0.269 0.000 0.979 359 W HN 0.143 nan 8.180 nan 0.000 0.716 360 K N 0.726 121.238 120.400 0.188 0.000 2.155 360 K HA -0.110 4.213 4.320 0.005 0.000 0.203 360 K C 1.425 177.998 176.600 -0.045 0.000 1.052 360 K CA 1.269 57.599 56.287 0.072 0.000 0.948 360 K CB -0.156 32.371 32.500 0.045 0.000 0.728 360 K HN 0.008 nan 8.250 nan 0.000 0.448 361 N N 1.354 120.030 118.700 -0.040 0.000 2.142 361 N HA -0.124 4.619 4.740 0.005 0.000 0.186 361 N C 1.751 177.225 175.510 -0.061 0.000 1.023 361 N CA 1.347 54.365 53.050 -0.053 0.000 0.852 361 N CB -0.337 38.126 38.487 -0.040 0.000 0.998 361 N HN 0.165 nan 8.380 nan 0.000 0.424 362 A N 0.775 123.541 122.820 -0.089 0.000 1.902 362 A HA -0.077 4.246 4.320 0.005 0.000 0.217 362 A C 2.493 180.000 177.584 -0.128 0.000 1.181 362 A CA 1.341 53.324 52.037 -0.089 0.000 0.623 362 A CB -0.798 18.140 19.000 -0.104 0.000 0.818 362 A HN 0.102 nan 8.150 nan 0.000 0.443 363 V N 0.129 119.884 119.914 -0.265 0.000 2.343 363 V HA -0.255 3.869 4.120 0.005 0.000 0.247 363 V C 2.644 178.697 176.094 -0.069 0.000 1.051 363 V CA 2.232 64.404 62.300 -0.213 0.000 1.036 363 V CB -0.839 30.814 31.823 -0.283 0.000 0.654 363 V HN 0.654 nan 8.190 nan 0.000 0.451 364 R N -0.054 120.417 120.500 -0.047 0.000 2.083 364 R HA -0.153 4.190 4.340 0.005 0.000 0.237 364 R C 2.228 178.530 176.300 0.004 0.000 1.137 364 R CA 1.881 57.975 56.100 -0.010 0.000 0.951 364 R CB -0.338 29.952 30.300 -0.016 0.000 0.851 364 R HN 0.405 nan 8.270 nan 0.000 0.434 365 V N 1.287 121.202 119.914 0.001 0.000 2.358 365 V HA -0.229 3.895 4.120 0.005 0.000 0.246 365 V C 2.255 178.371 176.094 0.037 0.000 1.047 365 V CA 1.442 63.755 62.300 0.022 0.000 1.035 365 V CB -0.422 31.413 31.823 0.020 0.000 0.658 365 V HN 0.332 nan 8.190 nan 0.000 0.452 366 L N 0.402 121.651 121.223 0.044 0.000 2.072 366 L HA -0.139 4.204 4.340 0.005 0.000 0.205 366 L C 2.255 179.161 176.870 0.060 0.000 1.079 366 L CA 2.169 57.055 54.840 0.075 0.000 0.752 366 L CB -0.904 41.212 42.059 0.095 0.000 0.906 366 L HN 0.438 nan 8.230 nan 0.000 0.436 367 D N -0.468 119.956 120.400 0.039 0.000 2.123 367 D HA -0.244 4.399 4.640 0.005 0.000 0.196 367 D C 1.897 178.221 176.300 0.040 0.000 0.992 367 D CA 1.419 55.443 54.000 0.040 0.000 0.833 367 D CB 0.332 41.152 40.800 0.034 0.000 0.954 367 D HN 0.463 nan 8.370 nan 0.000 0.455 368 A N 1.042 123.884 122.820 0.036 0.000 1.933 368 A HA 0.003 4.326 4.320 0.005 0.000 0.218 368 A C 2.465 180.069 177.584 0.034 0.000 1.175 368 A CA 2.145 54.201 52.037 0.033 0.000 0.628 368 A CB -0.772 18.247 19.000 0.032 0.000 0.814 368 A HN 0.366 nan 8.150 nan 0.000 0.444 369 A N -0.094 122.752 122.820 0.043 0.000 1.933 369 A HA -0.181 4.143 4.320 0.005 0.000 0.218 369 A C 1.886 179.498 177.584 0.047 0.000 1.175 369 A CA 1.696 53.761 52.037 0.046 0.000 0.628 369 A CB -0.523 18.520 19.000 0.071 0.000 0.814 369 A HN 0.643 nan 8.150 nan 0.000 0.444 370 E N -0.621 119.615 120.200 0.061 0.000 2.110 370 E HA -0.209 4.144 4.350 0.005 0.000 0.193 370 E C 1.683 178.304 176.600 0.035 0.000 0.988 370 E CA 1.197 57.632 56.400 0.059 0.000 0.804 370 E CB -0.165 29.575 29.700 0.067 0.000 0.745 370 E HN 0.676 nan 8.360 nan 0.000 0.458 371 D N -0.054 120.364 120.400 0.030 0.000 2.097 371 D HA -0.124 4.519 4.640 0.005 0.000 0.197 371 D C 1.892 178.198 176.300 0.010 0.000 0.984 371 D CA 0.728 54.740 54.000 0.021 0.000 0.826 371 D CB 0.136 40.949 40.800 0.022 0.000 0.973 371 D HN -0.067 nan 8.370 nan 0.000 0.460 372 V N -0.003 119.916 119.914 0.008 0.000 2.332 372 V HA -0.233 3.891 4.120 0.005 0.000 0.248 372 V C 2.523 178.608 176.094 -0.015 0.000 1.055 372 V CA 1.899 64.197 62.300 -0.003 0.000 1.038 372 V CB -0.788 31.032 31.823 -0.004 0.000 0.651 372 V HN 0.269 nan 8.190 nan 0.000 0.450 373 S N -0.393 115.297 115.700 -0.017 0.000 2.370 373 S HA -0.247 4.226 4.470 0.005 0.000 0.226 373 S C 2.178 176.761 174.600 -0.030 0.000 1.033 373 S CA 1.731 59.908 58.200 -0.039 0.000 1.011 373 S CB -0.270 62.901 63.200 -0.049 0.000 0.852 373 S HN 0.569 nan 8.310 nan 0.000 0.457 374 R N -0.015 120.479 120.500 -0.010 0.000 2.083 374 R HA -0.076 4.268 4.340 0.005 0.000 0.237 374 R C 2.636 178.930 176.300 -0.011 0.000 1.137 374 R CA 1.412 57.509 56.100 -0.005 0.000 0.951 374 R CB -1.006 29.298 30.300 0.006 0.000 0.851 374 R HN 0.564 nan 8.270 nan 0.000 0.434 375 G N 0.825 109.619 108.800 -0.010 0.000 2.402 375 G HA2 -0.197 3.766 3.960 0.005 0.000 0.216 375 G HA3 -0.197 3.766 3.960 0.005 0.000 0.216 375 G C 1.436 176.324 174.900 -0.019 0.000 1.162 375 G CA 0.368 45.461 45.100 -0.012 0.000 0.777 375 G HN 0.126 nan 8.290 nan 0.000 0.539 376 L N -0.424 120.783 121.223 -0.027 0.000 2.156 376 L HA 0.066 4.409 4.340 0.005 0.000 0.208 376 L C 3.091 179.937 176.870 -0.039 0.000 1.095 376 L CA 0.571 55.390 54.840 -0.036 0.000 0.770 376 L CB -0.262 41.769 42.059 -0.047 0.000 0.914 376 L HN 0.121 nan 8.230 nan 0.000 0.439 377 R N 0.014 120.489 120.500 -0.041 0.000 2.115 377 R HA -0.070 4.273 4.340 0.005 0.000 0.230 377 R C 2.353 178.637 176.300 -0.027 0.000 1.111 377 R CA 1.168 57.244 56.100 -0.040 0.000 0.976 377 R CB -0.308 29.967 30.300 -0.043 0.000 0.870 377 R HN 0.320 nan 8.270 nan 0.000 0.445 378 A N 0.699 123.507 122.820 -0.020 0.000 2.014 378 A HA 0.046 4.370 4.320 0.005 0.000 0.218 378 A C 2.167 179.742 177.584 -0.015 0.000 1.163 378 A CA 1.309 53.337 52.037 -0.014 0.000 0.652 378 A CB -0.186 18.809 19.000 -0.010 0.000 0.808 378 A HN 0.355 nan 8.150 nan 0.000 0.449 379 A N -0.291 122.518 122.820 -0.019 0.000 1.975 379 A HA 0.295 4.618 4.320 0.005 0.000 0.215 379 A C 1.208 178.780 177.584 -0.020 0.000 1.170 379 A CA 0.992 53.018 52.037 -0.018 0.000 0.656 379 A CB -0.034 18.954 19.000 -0.020 0.000 0.821 379 A HN 0.720 nan 8.150 nan 0.000 0.449 380 R N -3.023 117.462 120.500 -0.025 0.000 2.733 380 R HA 0.543 4.886 4.340 0.005 0.000 0.272 380 R C 0.104 176.386 176.300 -0.029 0.000 1.029 380 R CA -0.355 55.730 56.100 -0.026 0.000 0.888 380 R CB 0.239 30.521 30.300 -0.029 0.000 1.251 380 R HN 0.133 nan 8.270 nan 0.000 0.464 381 G N 0.620 109.403 108.800 -0.027 0.000 2.557 381 G HA2 0.539 4.503 3.960 0.005 0.000 0.292 381 G HA3 0.539 4.503 3.960 0.005 0.000 0.292 381 G C -2.249 172.629 174.900 -0.038 0.000 1.237 381 G CA -1.454 43.629 45.100 -0.029 0.000 0.978 381 G HN 0.531 nan 8.290 nan 0.000 0.498 382 P HA 0.188 nan 4.420 nan 0.000 0.274 382 P C -0.123 177.152 177.300 -0.042 0.000 1.231 382 P CA -0.258 62.812 63.100 -0.049 0.000 0.790 382 P CB 1.317 32.991 31.700 -0.044 0.000 0.951 383 S N 1.079 116.748 115.700 -0.053 0.000 2.548 383 S HA 0.103 4.576 4.470 0.005 0.000 0.277 383 S C 0.828 175.414 174.600 -0.024 0.000 1.315 383 S CA -0.346 57.828 58.200 -0.044 0.000 1.050 383 S CB -0.594 62.564 63.200 -0.070 0.000 0.918 383 S HN 0.437 nan 8.310 nan 0.000 0.497 384 N N 2.712 121.407 118.700 -0.008 0.000 2.234 384 N HA 0.322 5.065 4.740 0.005 0.000 0.227 384 N C -0.101 175.425 175.510 0.028 0.000 1.151 384 N CA -0.120 52.934 53.050 0.008 0.000 0.865 384 N CB 0.346 38.835 38.487 0.004 0.000 1.066 384 N HN 0.663 nan 8.380 nan 0.000 0.515 385 A N -0.063 122.779 122.820 0.037 0.000 2.386 385 A HA 0.478 4.801 4.320 0.005 0.000 0.248 385 A C 0.606 178.281 177.584 0.151 0.000 1.082 385 A CA -0.007 52.076 52.037 0.076 0.000 0.789 385 A CB 0.003 19.047 19.000 0.074 0.000 1.025 385 A HN 0.423 nan 8.150 nan 0.000 0.490 386 T N -0.785 113.837 114.554 0.114 0.000 2.942 386 T HA 0.498 4.851 4.350 0.005 0.000 0.289 386 T C 1.040 175.692 174.700 -0.080 0.000 1.044 386 T CA -0.280 61.843 62.100 0.037 0.000 1.023 386 T CB 1.017 69.865 68.868 -0.034 0.000 1.123 386 T HN 0.544 nan 8.240 nan 0.000 0.512 387 I N 0.375 120.631 120.570 -0.524 0.000 2.394 387 I HA -0.092 4.081 4.170 0.005 0.000 0.251 387 I C 2.124 178.105 176.117 -0.228 0.000 1.136 387 I CA 1.459 62.330 61.300 -0.715 0.000 1.425 387 I CB -0.063 37.304 38.000 -1.055 0.000 1.079 387 I HN 0.756 nan 8.210 nan 0.000 0.425 388 E N 0.623 120.729 120.200 -0.158 0.000 2.085 388 E HA -0.283 4.070 4.350 0.005 0.000 0.194 388 E C 2.145 178.728 176.600 -0.029 0.000 0.994 388 E CA 1.449 57.806 56.400 -0.071 0.000 0.801 388 E CB -0.199 29.468 29.700 -0.055 0.000 0.743 388 E HN 0.582 nan 8.360 nan 0.000 0.453 389 Q N -0.242 119.550 119.800 -0.015 0.000 2.020 389 Q HA -0.078 4.265 4.340 0.005 0.000 0.202 389 Q C 2.223 178.243 176.000 0.033 0.000 0.982 389 Q CA 1.179 56.990 55.803 0.013 0.000 0.838 389 Q CB -0.071 28.683 28.738 0.026 0.000 0.899 389 Q HN 0.302 nan 8.270 nan 0.000 0.423 390 L N -0.191 121.069 121.223 0.062 0.000 2.249 390 L HA -0.051 4.292 4.340 0.005 0.000 0.207 390 L C 1.070 177.989 176.870 0.081 0.000 1.090 390 L CA 0.538 55.432 54.840 0.091 0.000 0.802 390 L CB 0.067 42.228 42.059 0.169 0.000 0.947 390 L HN 0.110 nan 8.230 nan 0.000 0.453 391 D N -0.555 119.885 120.400 0.066 0.000 2.389 391 D HA 0.288 4.931 4.640 0.005 0.000 0.206 391 D C 0.881 177.201 176.300 0.034 0.000 1.055 391 D CA 0.850 54.888 54.000 0.064 0.000 0.856 391 D CB 1.068 41.917 40.800 0.081 0.000 0.957 391 D HN 0.285 nan 8.370 nan 0.000 0.509 392 G N 0.000 108.809 108.800 0.016 0.000 5.446 392 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 392 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 392 G CA 0.000 45.105 45.100 0.008 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925