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 2b9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKRIVYNIS SDFQLKSLLG EGAYGVVCSA THKPTGEIVA IKKIEPFDKP DATA SEQUENCE LFALRTLREI KILKHFKHEN IITIFNIQRP DSFENFNEVY IIQELMQTDL DATA SEQUENCE HRVISTQMLS DDHIQYFIYQ TLRAVKVLHG SNVIHRDLKP SNLLINSNCD DATA SEQUENCE LKVCDFGLAR IIDXXXXXXX XXXXXXXXXV EFVATRWYRA PEVMLTSAKY DATA SEQUENCE SRAMDVWSCG CILAELFLRR PIFPGRDYRH QLLLIFGIIG TPHSDNDLRC DATA SEQUENCE IESPRAREYI KSLPMYPAAP LEKMFPRVNP KGIDLLQRML VFDPAKRITA DATA SEQUENCE KEALEHPYLQ TYHDPNDEPE GEPIPPSFFE FDHYKEALTT KDLKKLIWNE DATA SEQUENCE IFS 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 P HA 0.313 nan 4.420 nan 0.000 0.264 2 P C 0.828 178.138 177.300 0.017 0.000 1.183 2 P CA 0.412 63.520 63.100 0.013 0.000 0.763 2 P CB 0.686 32.397 31.700 0.018 0.000 0.807 3 K N 3.733 124.142 120.400 0.016 0.000 2.209 3 K HA -0.196 4.121 4.320 -0.004 0.000 0.204 3 K C 1.737 178.355 176.600 0.030 0.000 1.048 3 K CA 1.891 58.190 56.287 0.020 0.000 0.940 3 K CB -0.907 31.602 32.500 0.016 0.000 0.729 3 K HN 0.739 nan 8.250 nan 0.000 0.451 4 R N -0.044 120.474 120.500 0.030 0.000 2.193 4 R HA -0.001 4.336 4.340 -0.004 0.000 0.229 4 R C 0.411 176.744 176.300 0.054 0.000 1.110 4 R CA 0.635 56.756 56.100 0.035 0.000 0.988 4 R CB -0.605 29.711 30.300 0.027 0.000 0.871 4 R HN 0.302 nan 8.270 nan 0.000 0.458 5 I N 3.318 123.929 120.570 0.067 0.000 2.406 5 I HA 0.100 4.268 4.170 -0.004 0.000 0.293 5 I C -0.261 175.954 176.117 0.163 0.000 1.101 5 I CA -0.466 60.907 61.300 0.121 0.000 1.334 5 I CB 1.062 39.131 38.000 0.115 0.000 1.421 5 I HN -0.113 nan 8.210 nan 0.000 0.513 6 V N 8.311 128.344 119.914 0.198 0.000 2.448 6 V HA 0.335 4.452 4.120 -0.004 0.000 0.295 6 V C -0.724 175.568 176.094 0.331 0.000 1.025 6 V CA -0.727 61.698 62.300 0.209 0.000 0.859 6 V CB 1.718 33.609 31.823 0.114 0.000 0.988 6 V HN 0.361 nan 8.190 nan 0.000 0.431 7 Y N 2.551 122.872 120.300 0.036 0.000 2.328 7 Y HA 0.392 4.939 4.550 -0.004 0.000 0.333 7 Y C 0.681 176.498 175.900 -0.139 0.000 0.958 7 Y CA -1.446 56.657 58.100 0.006 0.000 1.167 7 Y CB 1.413 39.822 38.460 -0.084 0.000 1.151 7 Y HN 0.636 nan 8.280 nan 0.000 0.470 8 N N 5.632 124.293 118.700 -0.065 0.000 3.124 8 N HA 0.314 5.051 4.740 -0.004 0.000 0.284 8 N C -0.724 174.599 175.510 -0.310 0.000 1.209 8 N CA -0.118 52.881 53.050 -0.085 0.000 1.149 8 N CB 0.081 38.615 38.487 0.079 0.000 1.434 8 N HN 0.518 nan 8.380 nan 0.000 0.529 9 I N -3.582 116.823 120.570 -0.275 0.000 3.239 9 I HA 0.537 4.704 4.170 -0.004 0.000 0.314 9 I C 0.268 176.407 176.117 0.036 0.000 1.126 9 I CA -1.359 59.816 61.300 -0.209 0.000 0.973 9 I CB 1.567 39.364 38.000 -0.338 0.000 1.252 9 I HN -0.046 nan 8.210 nan 0.000 0.463 10 S N 1.309 117.105 115.700 0.160 0.000 2.573 10 S HA -0.027 4.440 4.470 -0.004 0.000 0.297 10 S C 1.322 176.018 174.600 0.160 0.000 1.280 10 S CA 0.277 58.575 58.200 0.164 0.000 1.061 10 S CB 0.346 63.652 63.200 0.176 0.000 0.812 10 S HN 0.878 nan 8.310 nan 0.000 0.500 11 S N 2.732 118.470 115.700 0.063 0.000 2.595 11 S HA -0.055 4.412 4.470 -0.004 0.000 0.235 11 S C 0.915 175.501 174.600 -0.023 0.000 0.974 11 S CA 0.696 58.916 58.200 0.033 0.000 0.942 11 S CB -0.237 62.968 63.200 0.009 0.000 0.766 11 S HN 0.779 nan 8.310 nan 0.000 0.536 12 D N 0.743 121.087 120.400 -0.093 0.000 2.310 12 D HA 0.128 4.766 4.640 -0.004 0.000 0.212 12 D C -0.379 175.700 176.300 -0.368 0.000 0.965 12 D CA 0.549 54.373 54.000 -0.295 0.000 0.879 12 D CB -0.146 40.391 40.800 -0.438 0.000 0.921 12 D HN 0.434 nan 8.370 nan 0.000 0.510 13 F N 0.310 120.252 119.950 -0.013 0.000 2.421 13 F HA 0.351 4.875 4.527 -0.004 0.000 0.337 13 F C 0.577 176.355 175.800 -0.036 0.000 1.105 13 F CA -0.986 57.015 58.000 0.002 0.000 1.049 13 F CB 1.446 40.459 39.000 0.022 0.000 1.139 13 F HN -0.397 nan 8.300 nan 0.000 0.479 14 Q N 3.607 123.496 119.800 0.148 0.000 2.341 14 Q HA 0.489 4.827 4.340 -0.004 0.000 0.268 14 Q C -1.313 174.701 176.000 0.024 0.000 1.013 14 Q CA -0.407 55.428 55.803 0.053 0.000 0.798 14 Q CB 1.117 29.864 28.738 0.016 0.000 1.253 14 Q HN 0.666 nan 8.270 nan 0.000 0.457 15 L N 3.881 125.077 121.223 -0.044 0.000 2.485 15 L HA 0.118 4.456 4.340 -0.004 0.000 0.275 15 L C 1.099 177.927 176.870 -0.070 0.000 1.207 15 L CA 0.288 55.055 54.840 -0.123 0.000 0.855 15 L CB 0.540 42.469 42.059 -0.217 0.000 1.114 15 L HN 0.810 nan 8.230 nan 0.000 0.485 16 K N 1.135 121.494 120.400 -0.069 0.000 2.313 16 K HA 0.125 4.443 4.320 -0.004 0.000 0.215 16 K C 0.235 176.811 176.600 -0.040 0.000 1.109 16 K CA 0.421 56.686 56.287 -0.037 0.000 0.895 16 K CB 0.685 33.177 32.500 -0.013 0.000 1.234 16 K HN 0.711 nan 8.250 nan 0.000 0.463 17 S N 0.551 116.223 115.700 -0.046 0.000 2.546 17 S HA 0.407 4.875 4.470 -0.004 0.000 0.274 17 S C -1.164 173.411 174.600 -0.042 0.000 1.121 17 S CA -1.079 57.100 58.200 -0.035 0.000 0.887 17 S CB 1.652 64.841 63.200 -0.018 0.000 1.094 17 S HN 0.175 nan 8.310 nan 0.000 0.474 18 L N 3.231 124.438 121.223 -0.027 0.000 2.313 18 L HA 0.491 4.829 4.340 -0.004 0.000 0.282 18 L C 0.143 177.010 176.870 -0.006 0.000 1.092 18 L CA -0.137 54.696 54.840 -0.013 0.000 0.831 18 L CB -0.004 42.057 42.059 0.003 0.000 1.159 18 L HN 0.923 nan 8.230 nan 0.000 0.442 19 L N 4.648 125.869 121.223 -0.004 0.000 2.470 19 L HA 0.497 4.835 4.340 -0.004 0.000 0.219 19 L C 0.923 177.791 176.870 -0.004 0.000 1.071 19 L CA 0.293 55.130 54.840 -0.006 0.000 0.850 19 L CB -0.109 41.943 42.059 -0.012 0.000 1.040 19 L HN 0.786 nan 8.230 nan 0.000 0.475 20 G N 0.194 108.994 108.800 0.001 0.000 2.732 20 G HA2 0.475 4.432 3.960 -0.004 0.000 0.296 20 G HA3 0.475 4.432 3.960 -0.004 0.000 0.296 20 G C -1.853 173.048 174.900 0.001 0.000 1.448 20 G CA -0.217 44.879 45.100 -0.006 0.000 0.911 20 G HN -0.084 nan 8.290 nan 0.000 0.528 21 E N 0.659 120.857 120.200 -0.003 0.000 2.317 21 E HA 0.602 4.950 4.350 -0.004 0.000 0.270 21 E C -0.194 176.405 176.600 -0.001 0.000 0.899 21 E CA -0.664 55.737 56.400 0.002 0.000 0.814 21 E CB 1.504 31.212 29.700 0.014 0.000 1.296 21 E HN 0.928 nan 8.360 nan 0.000 0.404 22 G N 1.403 110.203 108.800 -0.000 0.000 2.866 22 G HA2 0.563 4.521 3.960 -0.004 0.000 0.289 22 G HA3 0.563 4.521 3.960 -0.004 0.000 0.289 22 G C 0.287 175.222 174.900 0.058 0.000 1.396 22 G CA -0.058 45.055 45.100 0.021 0.000 0.848 22 G HN 0.488 nan 8.290 nan 0.000 0.515 23 A N -1.315 121.578 122.820 0.122 0.000 2.015 23 A HA 0.082 4.400 4.320 -0.004 0.000 0.219 23 A C 1.809 179.610 177.584 0.361 0.000 1.163 23 A CA 2.057 54.229 52.037 0.224 0.000 0.646 23 A CB -0.479 18.697 19.000 0.293 0.000 0.806 23 A HN 0.821 nan 8.150 nan 0.000 0.448 24 Y N -0.380 119.980 120.300 0.099 0.000 2.314 24 Y HA 0.426 4.973 4.550 -0.004 0.000 0.294 24 Y C 1.154 177.020 175.900 -0.056 0.000 1.139 24 Y CA 0.472 58.587 58.100 0.025 0.000 1.162 24 Y CB -0.367 37.825 38.460 -0.448 0.000 1.121 24 Y HN 0.213 nan 8.280 nan 0.000 0.529 25 G N 0.619 109.268 108.800 -0.252 0.000 2.482 25 G HA2 0.555 4.513 3.960 -0.004 0.000 0.317 25 G HA3 0.555 4.513 3.960 -0.004 0.000 0.317 25 G C -2.035 172.766 174.900 -0.166 0.000 1.241 25 G CA -0.504 44.378 45.100 -0.363 0.000 0.967 25 G HN 0.022 nan 8.290 nan 0.000 0.482 26 V N 1.112 120.929 119.914 -0.161 0.000 2.540 26 V HA 0.577 4.695 4.120 -0.004 0.000 0.302 26 V C -0.470 175.644 176.094 0.033 0.000 1.035 26 V CA -0.627 61.652 62.300 -0.036 0.000 0.873 26 V CB 1.794 33.615 31.823 -0.003 0.000 0.992 26 V HN 0.568 nan 8.190 nan 0.000 0.428 27 V N 3.658 123.607 119.914 0.058 0.000 2.531 27 V HA 0.563 4.680 4.120 -0.004 0.000 0.301 27 V C -0.413 175.719 176.094 0.062 0.000 1.034 27 V CA -0.373 61.968 62.300 0.068 0.000 0.865 27 V CB 1.777 33.601 31.823 0.002 0.000 0.995 27 V HN 0.993 nan 8.190 nan 0.000 0.424 28 C N 2.751 122.080 119.300 0.049 0.000 2.802 28 C HA 0.752 5.209 4.460 -0.004 0.000 0.307 28 C C 0.559 175.504 174.990 -0.075 0.000 1.222 28 C CA -0.798 58.179 59.018 -0.068 0.000 1.580 28 C CB 2.201 29.778 27.740 -0.271 0.000 2.119 28 C HN 0.966 nan 8.230 nan 0.000 0.479 29 S N 1.406 117.068 115.700 -0.063 0.000 2.610 29 S HA 0.859 5.327 4.470 -0.004 0.000 0.273 29 S C -0.486 174.082 174.600 -0.054 0.000 1.274 29 S CA -0.270 57.910 58.200 -0.034 0.000 1.023 29 S CB 1.331 64.525 63.200 -0.010 0.000 0.962 29 S HN 1.532 nan 8.310 nan 0.000 0.523 30 A N 1.308 124.130 122.820 0.002 0.000 2.589 30 A HA 0.675 4.993 4.320 -0.004 0.000 0.296 30 A C -0.452 177.217 177.584 0.143 0.000 1.062 30 A CA -0.875 51.186 52.037 0.039 0.000 0.686 30 A CB 1.186 20.187 19.000 0.002 0.000 1.282 30 A HN 0.755 nan 8.150 nan 0.000 0.404 31 T N 1.517 116.156 114.554 0.143 0.000 2.767 31 T HA 0.400 4.748 4.350 -0.004 0.000 0.288 31 T C -0.363 174.452 174.700 0.191 0.000 0.963 31 T CA 0.231 62.417 62.100 0.144 0.000 1.019 31 T CB 0.277 69.180 68.868 0.059 0.000 0.923 31 T HN 0.668 nan 8.240 nan 0.000 0.468 32 H N 3.030 122.149 119.070 0.082 0.000 2.969 32 H HA 0.280 4.834 4.556 -0.004 0.000 0.269 32 H C 1.235 176.475 175.328 -0.147 0.000 1.223 32 H CA -0.139 55.814 56.048 -0.158 0.000 1.400 32 H CB 0.301 29.974 29.762 -0.148 0.000 1.500 32 H HN 0.559 nan 8.280 nan 0.000 0.486 33 K N 4.223 124.378 120.400 -0.408 0.000 2.074 33 K HA -0.131 4.187 4.320 -0.004 0.000 0.209 33 K C -0.764 175.635 176.600 -0.336 0.000 1.048 33 K CA 1.803 57.909 56.287 -0.301 0.000 0.926 33 K CB -0.702 31.660 32.500 -0.230 0.000 0.713 33 K HN 0.544 nan 8.250 nan 0.000 0.444 34 P HA -0.149 nan 4.420 nan 0.000 0.218 34 P C 1.168 178.373 177.300 -0.159 0.000 1.148 34 P CA 1.569 64.466 63.100 -0.339 0.000 0.822 34 P CB 0.038 31.502 31.700 -0.394 0.000 0.784 35 T N -6.937 107.569 114.554 -0.080 0.000 2.990 35 T HA 0.371 4.718 4.350 -0.004 0.000 0.250 35 T C 1.619 176.335 174.700 0.026 0.000 1.041 35 T CA 0.551 62.680 62.100 0.049 0.000 1.010 35 T CB -0.231 68.740 68.868 0.172 0.000 1.003 35 T HN 0.185 nan 8.240 nan 0.000 0.499 36 G N 1.408 110.212 108.800 0.007 0.000 2.176 36 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.253 36 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.253 36 G C -0.134 174.799 174.900 0.055 0.000 0.979 36 G CA 0.241 45.349 45.100 0.014 0.000 0.641 36 G HN 0.817 nan 8.290 nan 0.000 0.530 37 E N 0.410 120.668 120.200 0.096 0.000 2.360 37 E HA 0.447 4.794 4.350 -0.004 0.000 0.269 37 E C 0.410 177.100 176.600 0.151 0.000 1.022 37 E CA -0.459 56.006 56.400 0.109 0.000 0.887 37 E CB 0.219 29.975 29.700 0.093 0.000 0.990 37 E HN 0.390 nan 8.360 nan 0.000 0.426 38 I N 5.822 126.472 120.570 0.134 0.000 2.321 38 I HA 0.233 4.400 4.170 -0.004 0.000 0.291 38 I C 0.046 176.263 176.117 0.166 0.000 0.998 38 I CA -0.775 60.606 61.300 0.135 0.000 1.227 38 I CB 1.059 39.112 38.000 0.087 0.000 1.368 38 I HN 0.311 nan 8.210 nan 0.000 0.466 39 V N 2.862 122.886 119.914 0.183 0.000 3.155 39 V HA 0.945 5.062 4.120 -0.004 0.000 0.313 39 V C -0.179 175.960 176.094 0.075 0.000 1.162 39 V CA -0.841 61.568 62.300 0.182 0.000 1.048 39 V CB 1.783 33.778 31.823 0.285 0.000 1.092 39 V HN 0.740 nan 8.190 nan 0.000 0.447 40 A N 1.907 124.736 122.820 0.014 0.000 2.305 40 A HA 0.892 5.209 4.320 -0.004 0.000 0.322 40 A C -0.531 177.040 177.584 -0.021 0.000 1.187 40 A CA -0.697 51.329 52.037 -0.018 0.000 0.825 40 A CB 0.473 19.447 19.000 -0.044 0.000 1.164 40 A HN 0.880 nan 8.150 nan 0.000 0.498 41 I N 1.965 122.540 120.570 0.008 0.000 2.439 41 I HA 0.318 4.486 4.170 -0.004 0.000 0.285 41 I C -0.102 176.117 176.117 0.170 0.000 1.021 41 I CA -0.468 60.880 61.300 0.080 0.000 1.091 41 I CB 1.927 39.993 38.000 0.111 0.000 1.242 41 I HN 0.699 nan 8.210 nan 0.000 0.439 42 K N 7.239 127.674 120.400 0.058 0.000 2.253 42 K HA 0.346 4.663 4.320 -0.004 0.000 0.277 42 K C -0.610 175.896 176.600 -0.157 0.000 1.053 42 K CA -0.620 55.651 56.287 -0.028 0.000 0.892 42 K CB 1.169 33.619 32.500 -0.084 0.000 1.102 42 K HN 0.519 nan 8.250 nan 0.000 0.469 43 K N 5.739 125.970 120.400 -0.282 0.000 2.185 43 K HA 0.364 4.682 4.320 -0.004 0.000 0.269 43 K C -1.132 175.118 176.600 -0.584 0.000 0.987 43 K CA -0.573 55.325 56.287 -0.649 0.000 0.865 43 K CB 0.776 32.703 32.500 -0.955 0.000 1.090 43 K HN 0.569 nan 8.250 nan 0.000 0.450 44 I N 3.161 123.338 120.570 -0.655 0.000 2.582 44 I HA 0.188 4.356 4.170 -0.004 0.000 0.292 44 I C -0.672 175.118 176.117 -0.545 0.000 1.066 44 I CA -0.736 60.198 61.300 -0.609 0.000 1.053 44 I CB 2.322 39.922 38.000 -0.666 0.000 1.241 44 I HN 0.592 nan 8.210 nan 0.000 0.421 45 E N 7.127 127.067 120.200 -0.434 0.000 2.035 45 E HA 0.223 4.571 4.350 -0.004 0.000 0.271 45 E C -1.905 174.409 176.600 -0.477 0.000 0.953 45 E CA -1.489 54.652 56.400 -0.431 0.000 0.777 45 E CB 1.165 30.666 29.700 -0.331 0.000 1.104 45 E HN 0.350 nan 8.360 nan 0.000 0.408 46 P HA 0.051 nan 4.420 nan 0.000 0.251 46 P C 0.077 176.943 177.300 -0.723 0.000 1.223 46 P CA 0.302 62.944 63.100 -0.762 0.000 0.796 46 P CB 0.233 31.266 31.700 -1.110 0.000 1.068 47 F N -0.446 119.367 119.950 -0.229 0.000 2.641 47 F HA 0.209 4.734 4.527 -0.004 0.000 0.302 47 F C 1.511 177.193 175.800 -0.197 0.000 1.098 47 F CA -0.304 57.569 58.000 -0.211 0.000 1.318 47 F CB -0.524 38.315 39.000 -0.268 0.000 1.035 47 F HN -0.161 nan 8.300 nan 0.000 0.551 48 D N 0.278 120.586 120.400 -0.153 0.000 2.194 48 D HA -0.009 4.629 4.640 -0.004 0.000 0.204 48 D C 0.730 176.969 176.300 -0.101 0.000 0.964 48 D CA 1.212 55.112 54.000 -0.167 0.000 0.846 48 D CB 0.396 41.010 40.800 -0.309 0.000 0.962 48 D HN 0.097 nan 8.370 nan 0.000 0.490 49 K N -0.592 119.769 120.400 -0.064 0.000 2.527 49 K HA 0.280 4.598 4.320 -0.004 0.000 0.260 49 K C -2.150 174.520 176.600 0.118 0.000 0.937 49 K CA -1.826 54.487 56.287 0.045 0.000 0.826 49 K CB 2.023 34.586 32.500 0.104 0.000 1.359 49 K HN -0.354 nan 8.250 nan 0.000 0.434 50 P HA -0.168 nan 4.420 nan 0.000 0.216 50 P C 1.440 178.795 177.300 0.091 0.000 1.150 50 P CA 0.676 63.821 63.100 0.075 0.000 0.843 50 P CB 0.294 32.017 31.700 0.038 0.000 0.787 51 L N -1.495 119.788 121.223 0.099 0.000 2.051 51 L HA -0.196 4.141 4.340 -0.004 0.000 0.214 51 L C 2.131 179.079 176.870 0.131 0.000 1.076 51 L CA 1.933 56.806 54.840 0.054 0.000 0.758 51 L CB -1.259 40.763 42.059 -0.061 0.000 0.890 51 L HN -0.104 nan 8.230 nan 0.000 0.433 52 F N -0.815 119.179 119.950 0.074 0.000 2.146 52 F HA -0.144 4.381 4.527 -0.004 0.000 0.298 52 F C 2.453 178.267 175.800 0.023 0.000 1.096 52 F CA 1.077 59.172 58.000 0.158 0.000 1.275 52 F CB -0.705 38.353 39.000 0.097 0.000 1.008 52 F HN 0.188 nan 8.300 nan 0.000 0.480 53 A N 0.141 123.030 122.820 0.115 0.000 1.930 53 A HA -0.103 4.215 4.320 -0.004 0.000 0.217 53 A C 2.156 179.692 177.584 -0.079 0.000 1.175 53 A CA 1.195 53.208 52.037 -0.039 0.000 0.627 53 A CB -0.988 18.034 19.000 0.036 0.000 0.815 53 A HN 0.380 nan 8.150 nan 0.000 0.443 54 L N -1.101 120.082 121.223 -0.067 0.000 2.046 54 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 54 L C 2.789 179.563 176.870 -0.160 0.000 1.077 54 L CA 1.797 56.550 54.840 -0.145 0.000 0.747 54 L CB -0.426 41.604 42.059 -0.048 0.000 0.896 54 L HN 0.449 nan 8.230 nan 0.000 0.432 55 R N -0.397 120.027 120.500 -0.126 0.000 2.081 55 R HA -0.157 4.181 4.340 -0.004 0.000 0.235 55 R C 2.224 178.454 176.300 -0.116 0.000 1.131 55 R CA 1.978 57.939 56.100 -0.231 0.000 0.960 55 R CB -0.258 29.720 30.300 -0.536 0.000 0.856 55 R HN 0.261 nan 8.270 nan 0.000 0.436 56 T N 1.675 116.242 114.554 0.023 0.000 2.684 56 T HA -0.174 4.174 4.350 -0.004 0.000 0.267 56 T C 1.627 176.300 174.700 -0.045 0.000 1.036 56 T CA 1.371 63.497 62.100 0.045 0.000 1.148 56 T CB -0.245 68.596 68.868 -0.044 0.000 0.863 56 T HN 0.152 nan 8.240 nan 0.000 0.436 57 L N 1.153 122.286 121.223 -0.149 0.000 2.056 57 L HA 0.043 4.381 4.340 -0.004 0.000 0.207 57 L C 2.462 179.240 176.870 -0.153 0.000 1.078 57 L CA 1.624 56.329 54.840 -0.224 0.000 0.749 57 L CB -0.490 41.239 42.059 -0.551 0.000 0.901 57 L HN 0.071 nan 8.230 nan 0.000 0.433 58 R N -0.456 119.922 120.500 -0.204 0.000 2.073 58 R HA -0.220 4.118 4.340 -0.004 0.000 0.234 58 R C 2.223 178.580 176.300 0.095 0.000 1.134 58 R CA 1.700 57.678 56.100 -0.204 0.000 0.952 58 R CB -0.466 29.556 30.300 -0.463 0.000 0.850 58 R HN 0.541 nan 8.270 nan 0.000 0.433 59 E N 1.076 121.311 120.200 0.060 0.000 2.058 59 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 59 E C 1.941 178.648 176.600 0.178 0.000 0.997 59 E CA 1.337 57.833 56.400 0.160 0.000 0.801 59 E CB -0.073 29.701 29.700 0.122 0.000 0.746 59 E HN 0.279 nan 8.360 nan 0.000 0.450 60 I N 0.667 121.302 120.570 0.109 0.000 2.226 60 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 60 I C 2.458 178.662 176.117 0.145 0.000 1.100 60 I CA 1.279 62.638 61.300 0.099 0.000 1.374 60 I CB -0.195 37.834 38.000 0.048 0.000 1.057 60 I HN 0.091 nan 8.210 nan 0.000 0.413 61 K N 0.595 121.096 120.400 0.169 0.000 2.097 61 K HA -0.091 4.227 4.320 -0.004 0.000 0.205 61 K C 2.077 178.942 176.600 0.443 0.000 1.050 61 K CA 1.275 57.698 56.287 0.226 0.000 0.938 61 K CB -0.071 32.447 32.500 0.031 0.000 0.718 61 K HN 0.321 nan 8.250 nan 0.000 0.442 62 I N 1.139 121.975 120.570 0.442 0.000 2.202 62 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 62 I C 2.237 178.485 176.117 0.218 0.000 1.091 62 I CA 1.089 62.620 61.300 0.385 0.000 1.368 62 I CB -0.297 37.844 38.000 0.235 0.000 1.058 62 I HN 0.111 nan 8.210 nan 0.000 0.410 63 L N 0.687 121.986 121.223 0.128 0.000 2.042 63 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 63 L C 2.515 179.468 176.870 0.139 0.000 1.076 63 L CA 1.671 56.569 54.840 0.097 0.000 0.749 63 L CB -0.527 41.612 42.059 0.135 0.000 0.893 63 L HN 0.192 nan 8.230 nan 0.000 0.432 64 K N -1.541 118.957 120.400 0.163 0.000 2.211 64 K HA -0.176 4.142 4.320 -0.004 0.000 0.203 64 K C 2.126 178.798 176.600 0.119 0.000 1.050 64 K CA 0.736 57.104 56.287 0.135 0.000 0.945 64 K CB -0.194 32.388 32.500 0.137 0.000 0.732 64 K HN 0.380 nan 8.250 nan 0.000 0.451 65 H N -0.127 118.982 119.070 0.065 0.000 2.363 65 H HA 0.017 4.570 4.556 -0.004 0.000 0.301 65 H C -0.152 174.990 175.328 -0.309 0.000 1.074 65 H CA 0.788 56.752 56.048 -0.141 0.000 1.354 65 H CB 0.208 29.797 29.762 -0.290 0.000 1.397 65 H HN -0.067 nan 8.280 nan 0.000 0.516 66 F N 1.355 121.292 119.950 -0.023 0.000 2.396 66 F HA 0.263 4.788 4.527 -0.004 0.000 0.343 66 F C 0.353 176.132 175.800 -0.035 0.000 1.104 66 F CA -0.376 57.586 58.000 -0.062 0.000 1.161 66 F CB 1.079 40.035 39.000 -0.072 0.000 1.146 66 F HN -0.159 nan 8.300 nan 0.000 0.522 67 K N 2.891 123.382 120.400 0.152 0.000 2.592 67 K HA 0.254 4.572 4.320 -0.004 0.000 0.212 67 K C -1.390 175.331 176.600 0.202 0.000 1.013 67 K CA -0.342 56.020 56.287 0.124 0.000 1.034 67 K CB 0.193 32.714 32.500 0.035 0.000 1.292 67 K HN 0.554 nan 8.250 nan 0.000 0.521 68 H N 0.998 120.128 119.070 0.101 0.000 2.974 68 H HA 0.202 4.756 4.556 -0.004 0.000 0.366 68 H C -0.120 175.243 175.328 0.058 0.000 1.155 68 H CA -0.281 55.816 56.048 0.082 0.000 1.186 68 H CB 1.675 31.497 29.762 0.099 0.000 1.799 68 H HN 0.511 nan 8.280 nan 0.000 0.541 69 E N 2.096 122.221 120.200 -0.126 0.000 2.204 69 E HA -0.148 4.199 4.350 -0.004 0.000 0.195 69 E C 0.188 176.851 176.600 0.104 0.000 0.990 69 E CA 1.196 57.589 56.400 -0.013 0.000 0.821 69 E CB 0.185 29.834 29.700 -0.085 0.000 0.750 69 E HN 0.513 nan 8.360 nan 0.000 0.477 70 N N 0.027 118.912 118.700 0.308 0.000 2.273 70 N HA 0.115 4.853 4.740 -0.004 0.000 0.231 70 N C -0.803 174.802 175.510 0.158 0.000 1.134 70 N CA -0.031 53.140 53.050 0.202 0.000 0.856 70 N CB 0.805 39.383 38.487 0.153 0.000 1.068 70 N HN -0.048 nan 8.380 nan 0.000 0.510 71 I N 1.383 122.069 120.570 0.193 0.000 2.436 71 I HA 0.267 4.435 4.170 -0.004 0.000 0.289 71 I C -0.052 176.163 176.117 0.164 0.000 1.010 71 I CA -1.238 60.163 61.300 0.167 0.000 1.098 71 I CB 1.359 39.386 38.000 0.045 0.000 1.266 71 I HN -0.007 nan 8.210 nan 0.000 0.434 72 I N 5.911 126.592 120.570 0.186 0.000 2.752 72 I HA -0.059 4.109 4.170 -0.004 0.000 0.289 72 I C 0.644 176.804 176.117 0.072 0.000 1.197 72 I CA 1.026 62.386 61.300 0.099 0.000 1.432 72 I CB 0.492 38.535 38.000 0.073 0.000 1.359 72 I HN 0.556 nan 8.210 nan 0.000 0.571 73 T N 8.669 123.222 114.554 -0.002 0.000 2.851 73 T HA 0.287 4.635 4.350 -0.004 0.000 0.298 73 T C 0.150 174.760 174.700 -0.150 0.000 0.977 73 T CA -0.129 61.960 62.100 -0.019 0.000 1.126 73 T CB 0.169 69.057 68.868 0.033 0.000 0.916 73 T HN 0.517 nan 8.240 nan 0.000 0.529 74 I N 3.794 124.343 120.570 -0.035 0.000 2.331 74 I HA 0.275 4.443 4.170 -0.004 0.000 0.292 74 I C -0.004 176.164 176.117 0.084 0.000 0.998 74 I CA -0.677 60.594 61.300 -0.050 0.000 1.267 74 I CB 0.555 38.572 38.000 0.029 0.000 1.386 74 I HN 0.542 nan 8.210 nan 0.000 0.476 75 F N 5.445 125.408 119.950 0.022 0.000 2.262 75 F HA 0.170 4.694 4.527 -0.004 0.000 0.292 75 F C 0.753 176.548 175.800 -0.009 0.000 1.081 75 F CA -0.132 57.873 58.000 0.008 0.000 1.355 75 F CB -0.852 38.152 39.000 0.007 0.000 1.069 75 F HN 0.679 nan 8.300 nan 0.000 0.506 76 N N -1.637 117.165 118.700 0.170 0.000 3.501 76 N HA 0.324 5.061 4.740 -0.004 0.000 0.235 76 N C -1.697 173.816 175.510 0.006 0.000 1.442 76 N CA -0.734 52.350 53.050 0.057 0.000 0.872 76 N CB 0.930 39.440 38.487 0.038 0.000 1.414 76 N HN -0.095 nan 8.380 nan 0.000 0.485 77 I N 0.401 120.932 120.570 -0.065 0.000 2.465 77 I HA 0.318 4.485 4.170 -0.004 0.000 0.291 77 I C -0.263 175.770 176.117 -0.141 0.000 1.014 77 I CA -0.983 60.264 61.300 -0.088 0.000 1.093 77 I CB 1.809 39.737 38.000 -0.121 0.000 1.267 77 I HN 0.375 nan 8.210 nan 0.000 0.431 78 Q N 5.068 124.831 119.800 -0.062 0.000 2.361 78 Q HA 0.186 4.524 4.340 -0.004 0.000 0.276 78 Q C -0.362 175.516 176.000 -0.203 0.000 1.022 78 Q CA 0.259 56.022 55.803 -0.067 0.000 0.898 78 Q CB 0.690 29.438 28.738 0.017 0.000 1.246 78 Q HN 0.468 nan 8.270 nan 0.000 0.410 79 R N 3.096 123.450 120.500 -0.244 0.000 2.221 79 R HA 0.329 4.666 4.340 -0.004 0.000 0.327 79 R C -1.972 174.264 176.300 -0.106 0.000 1.033 79 R CA -1.587 54.286 56.100 -0.379 0.000 0.887 79 R CB 0.155 30.268 30.300 -0.311 0.000 1.057 79 R HN 0.347 nan 8.270 nan 0.000 0.455 80 P HA -0.038 nan 4.420 nan 0.000 0.272 80 P C 0.068 177.481 177.300 0.189 0.000 1.230 80 P CA -0.200 62.947 63.100 0.079 0.000 0.788 80 P CB 0.620 32.367 31.700 0.079 0.000 0.949 81 D N -0.629 119.892 120.400 0.202 0.000 2.347 81 D HA -0.039 4.598 4.640 -0.004 0.000 0.213 81 D C -0.059 176.391 176.300 0.250 0.000 0.985 81 D CA 0.352 54.470 54.000 0.197 0.000 0.879 81 D CB 0.123 41.007 40.800 0.140 0.000 0.919 81 D HN 0.337 nan 8.370 nan 0.000 0.526 82 S N -2.033 113.864 115.700 0.328 0.000 2.567 82 S HA 0.293 4.761 4.470 -0.004 0.000 0.270 82 S C -0.077 174.769 174.600 0.410 0.000 1.152 82 S CA -0.876 57.523 58.200 0.331 0.000 0.835 82 S CB 0.312 63.624 63.200 0.187 0.000 1.115 82 S HN -0.092 nan 8.310 nan 0.000 0.459 83 F N 1.910 121.866 119.950 0.010 0.000 2.186 83 F HA 0.126 4.651 4.527 -0.004 0.000 0.299 83 F C 2.712 178.551 175.800 0.065 0.000 1.090 83 F CA 2.470 60.395 58.000 -0.124 0.000 1.307 83 F CB -0.708 37.966 39.000 -0.543 0.000 1.019 83 F HN 0.927 nan 8.300 nan 0.000 0.489 84 E N 0.192 120.481 120.200 0.149 0.000 2.153 84 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 84 E C 1.409 178.037 176.600 0.046 0.000 0.988 84 E CA 1.713 58.150 56.400 0.062 0.000 0.811 84 E CB -1.304 28.439 29.700 0.072 0.000 0.746 84 E HN 0.741 nan 8.360 nan 0.000 0.466 85 N N -0.805 117.971 118.700 0.128 0.000 2.320 85 N HA 0.195 4.933 4.740 -0.004 0.000 0.237 85 N C -0.630 175.038 175.510 0.263 0.000 1.129 85 N CA -0.461 52.680 53.050 0.152 0.000 0.854 85 N CB 0.200 38.779 38.487 0.152 0.000 1.083 85 N HN 0.320 nan 8.380 nan 0.000 0.504 86 F N 1.622 121.589 119.950 0.028 0.000 2.303 86 F HA 0.419 4.943 4.527 -0.004 0.000 0.368 86 F C 0.231 176.077 175.800 0.077 0.000 1.105 86 F CA -1.218 56.838 58.000 0.093 0.000 1.153 86 F CB 0.180 39.249 39.000 0.114 0.000 1.362 86 F HN -0.039 nan 8.300 nan 0.000 0.511 87 N N 3.490 122.274 118.700 0.140 0.000 2.239 87 N HA 0.068 4.805 4.740 -0.004 0.000 0.208 87 N C -0.663 174.813 175.510 -0.058 0.000 1.200 87 N CA 0.202 53.268 53.050 0.028 0.000 0.895 87 N CB 0.872 39.376 38.487 0.029 0.000 1.085 87 N HN 0.525 nan 8.380 nan 0.000 0.500 88 E N -0.324 119.864 120.200 -0.021 0.000 2.393 88 E HA 0.514 4.861 4.350 -0.004 0.000 0.273 88 E C -1.131 175.358 176.600 -0.186 0.000 0.918 88 E CA -0.675 55.562 56.400 -0.271 0.000 0.773 88 E CB 2.871 32.320 29.700 -0.419 0.000 1.275 88 E HN -0.280 nan 8.360 nan 0.000 0.451 89 V N 2.042 121.685 119.914 -0.451 0.000 2.459 89 V HA 0.390 4.508 4.120 -0.004 0.000 0.295 89 V C -1.342 174.374 176.094 -0.631 0.000 1.029 89 V CA -0.686 61.461 62.300 -0.256 0.000 0.874 89 V CB 0.735 32.460 31.823 -0.164 0.000 0.985 89 V HN 0.587 nan 8.190 nan 0.000 0.438 90 Y N 4.801 125.049 120.300 -0.087 0.000 2.464 90 Y HA 0.561 5.108 4.550 -0.004 0.000 0.326 90 Y C 0.168 176.005 175.900 -0.106 0.000 0.969 90 Y CA -0.566 57.456 58.100 -0.129 0.000 1.270 90 Y CB 1.198 39.584 38.460 -0.123 0.000 1.103 90 Y HN 0.448 nan 8.280 nan 0.000 0.491 91 I N 5.205 125.761 120.570 -0.023 0.000 2.312 91 I HA 0.264 4.432 4.170 -0.004 0.000 0.291 91 I C -0.207 175.901 176.117 -0.015 0.000 1.031 91 I CA -0.228 61.058 61.300 -0.023 0.000 1.293 91 I CB 0.636 38.611 38.000 -0.043 0.000 1.403 91 I HN 0.460 nan 8.210 nan 0.000 0.484 92 I N 7.100 127.663 120.570 -0.011 0.000 2.331 92 I HA 0.303 4.471 4.170 -0.004 0.000 0.292 92 I C -0.074 175.979 176.117 -0.108 0.000 0.998 92 I CA -0.345 60.947 61.300 -0.014 0.000 1.267 92 I CB 0.939 38.976 38.000 0.061 0.000 1.386 92 I HN 0.617 nan 8.210 nan 0.000 0.476 93 Q N 4.066 123.727 119.800 -0.231 0.000 2.496 93 Q HA 0.344 4.681 4.340 -0.004 0.000 0.286 93 Q C -0.701 174.831 176.000 -0.779 0.000 1.103 93 Q CA -0.971 54.520 55.803 -0.520 0.000 0.813 93 Q CB 2.453 31.032 28.738 -0.264 0.000 1.444 93 Q HN 0.521 nan 8.270 nan 0.000 0.443 94 E N 1.180 120.728 120.200 -1.087 0.000 2.452 94 E HA 0.010 4.357 4.350 -0.004 0.000 0.261 94 E C -1.128 175.360 176.600 -0.185 0.000 0.987 94 E CA -0.246 55.814 56.400 -0.567 0.000 0.926 94 E CB 0.534 30.081 29.700 -0.256 0.000 0.934 94 E HN 0.326 nan 8.360 nan 0.000 0.452 95 L N 5.916 127.127 121.223 -0.020 0.000 2.281 95 L HA 0.219 4.556 4.340 -0.004 0.000 0.285 95 L C -0.559 176.317 176.870 0.011 0.000 1.074 95 L CA 0.007 54.848 54.840 0.001 0.000 0.817 95 L CB 0.832 42.919 42.059 0.046 0.000 1.168 95 L HN 0.609 nan 8.230 nan 0.000 0.434 96 M N 3.579 123.174 119.600 -0.008 0.000 2.471 96 M HA 0.287 4.764 4.480 -0.004 0.000 0.309 96 M C 0.899 177.200 176.300 0.001 0.000 1.186 96 M CA -0.100 55.199 55.300 -0.001 0.000 1.008 96 M CB 1.389 33.978 32.600 -0.019 0.000 1.551 96 M HN 0.643 nan 8.290 nan 0.000 0.477 97 Q N -0.308 119.496 119.800 0.006 0.000 2.212 97 Q HA 0.038 4.375 4.340 -0.004 0.000 0.199 97 Q C 0.604 176.599 176.000 -0.008 0.000 0.950 97 Q CA 0.856 56.663 55.803 0.007 0.000 0.863 97 Q CB 0.617 29.367 28.738 0.020 0.000 0.944 97 Q HN 0.822 nan 8.270 nan 0.000 0.465 98 T N -0.675 113.865 114.554 -0.023 0.000 2.649 98 T HA 0.233 4.581 4.350 -0.004 0.000 0.305 98 T C -2.094 172.566 174.700 -0.066 0.000 1.409 98 T CA -0.535 61.542 62.100 -0.039 0.000 1.021 98 T CB 1.307 70.152 68.868 -0.038 0.000 1.726 98 T HN 0.273 nan 8.240 nan 0.000 0.475 99 D N -0.074 120.278 120.400 -0.080 0.000 2.523 99 D HA 0.476 5.114 4.640 -0.004 0.000 0.236 99 D C 0.650 176.860 176.300 -0.149 0.000 1.094 99 D CA -0.816 53.118 54.000 -0.111 0.000 0.942 99 D CB 0.811 41.563 40.800 -0.080 0.000 1.447 99 D HN 0.366 nan 8.370 nan 0.000 0.479 100 L N 0.349 121.450 121.223 -0.203 0.000 2.275 100 L HA -0.073 4.264 4.340 -0.004 0.000 0.215 100 L C 1.891 178.668 176.870 -0.155 0.000 1.119 100 L CA 1.601 56.284 54.840 -0.262 0.000 0.790 100 L CB -0.820 41.031 42.059 -0.347 0.000 0.919 100 L HN 0.710 nan 8.230 nan 0.000 0.443 101 H N -0.318 118.662 119.070 -0.149 0.000 2.326 101 H HA -0.127 4.426 4.556 -0.004 0.000 0.301 101 H C 2.197 177.485 175.328 -0.067 0.000 1.081 101 H CA 1.688 57.683 56.048 -0.088 0.000 1.334 101 H CB 0.294 30.016 29.762 -0.067 0.000 1.385 101 H HN 0.296 nan 8.280 nan 0.000 0.504 102 R N 0.020 120.399 120.500 -0.202 0.000 2.096 102 R HA -0.078 4.260 4.340 -0.004 0.000 0.235 102 R C 2.651 178.836 176.300 -0.192 0.000 1.127 102 R CA 1.202 57.173 56.100 -0.213 0.000 0.968 102 R CB -0.066 30.183 30.300 -0.084 0.000 0.861 102 R HN 0.143 nan 8.270 nan 0.000 0.440 103 V N 1.317 121.132 119.914 -0.167 0.000 2.295 103 V HA -0.239 3.879 4.120 -0.004 0.000 0.246 103 V C 2.206 178.222 176.094 -0.130 0.000 1.049 103 V CA 1.771 63.990 62.300 -0.136 0.000 1.024 103 V CB -0.353 31.370 31.823 -0.167 0.000 0.648 103 V HN 0.285 nan 8.190 nan 0.000 0.447 104 I N -0.036 120.441 120.570 -0.156 0.000 2.361 104 I HA -0.198 3.969 4.170 -0.004 0.000 0.251 104 I C 2.413 178.452 176.117 -0.130 0.000 1.133 104 I CA 1.390 62.620 61.300 -0.117 0.000 1.413 104 I CB -0.312 37.627 38.000 -0.101 0.000 1.073 104 I HN 0.252 nan 8.210 nan 0.000 0.424 105 S N -0.289 115.284 115.700 -0.212 0.000 2.428 105 S HA -0.099 4.368 4.470 -0.004 0.000 0.230 105 S C 1.835 176.368 174.600 -0.113 0.000 1.014 105 S CA 1.745 59.830 58.200 -0.191 0.000 0.957 105 S CB -0.156 62.855 63.200 -0.316 0.000 0.784 105 S HN 0.650 nan 8.310 nan 0.000 0.499 106 T N -1.881 112.611 114.554 -0.102 0.000 2.975 106 T HA 0.271 4.618 4.350 -0.004 0.000 0.261 106 T C 0.250 174.921 174.700 -0.049 0.000 0.984 106 T CA -0.368 61.693 62.100 -0.065 0.000 0.911 106 T CB 0.323 69.155 68.868 -0.060 0.000 1.127 106 T HN 0.038 nan 8.240 nan 0.000 0.514 107 Q N 0.959 120.727 119.800 -0.054 0.000 2.394 107 Q HA 0.534 4.872 4.340 -0.004 0.000 0.273 107 Q C -0.943 175.031 176.000 -0.044 0.000 1.089 107 Q CA -0.831 54.944 55.803 -0.047 0.000 0.812 107 Q CB 2.213 30.919 28.738 -0.053 0.000 1.353 107 Q HN 0.241 nan 8.270 nan 0.000 0.438 108 M N 2.661 122.235 119.600 -0.043 0.000 2.108 108 M HA 0.411 4.888 4.480 -0.004 0.000 0.354 108 M C -0.360 175.902 176.300 -0.063 0.000 1.229 108 M CA -0.146 55.137 55.300 -0.029 0.000 1.081 108 M CB -0.048 32.544 32.600 -0.013 0.000 1.606 108 M HN 0.431 nan 8.290 nan 0.000 0.467 109 L N 2.539 123.742 121.223 -0.033 0.000 2.309 109 L HA 0.434 4.772 4.340 -0.004 0.000 0.282 109 L C 0.843 177.760 176.870 0.079 0.000 1.036 109 L CA -0.625 54.175 54.840 -0.066 0.000 0.806 109 L CB 1.767 43.854 42.059 0.047 0.000 1.220 109 L HN 0.799 nan 8.230 nan 0.000 0.429 110 S N -0.239 115.586 115.700 0.207 0.000 2.608 110 S HA 0.011 4.478 4.470 -0.004 0.000 0.261 110 S C 0.647 175.400 174.600 0.255 0.000 1.314 110 S CA -0.400 57.954 58.200 0.257 0.000 0.992 110 S CB 1.289 64.668 63.200 0.299 0.000 0.935 110 S HN 0.743 nan 8.310 nan 0.000 0.564 111 D N 0.132 120.656 120.400 0.206 0.000 2.178 111 D HA -0.122 4.516 4.640 -0.004 0.000 0.201 111 D C 1.198 177.604 176.300 0.177 0.000 0.980 111 D CA 1.463 55.611 54.000 0.246 0.000 0.842 111 D CB -0.187 40.749 40.800 0.227 0.000 0.948 111 D HN 0.570 nan 8.370 nan 0.000 0.472 112 D N -0.833 119.619 120.400 0.087 0.000 2.117 112 D HA -0.147 4.490 4.640 -0.004 0.000 0.197 112 D C 1.791 178.035 176.300 -0.093 0.000 0.987 112 D CA 1.010 54.998 54.000 -0.019 0.000 0.829 112 D CB -0.393 40.335 40.800 -0.119 0.000 0.961 112 D HN 0.486 nan 8.370 nan 0.000 0.460 113 H N 0.455 119.478 119.070 -0.079 0.000 2.387 113 H HA 0.021 4.574 4.556 -0.004 0.000 0.299 113 H C 2.279 177.475 175.328 -0.219 0.000 1.090 113 H CA 0.737 56.623 56.048 -0.269 0.000 1.332 113 H CB -0.101 29.544 29.762 -0.196 0.000 1.386 113 H HN 0.131 nan 8.280 nan 0.000 0.516 114 I N 0.417 121.088 120.570 0.168 0.000 2.202 114 I HA -0.288 3.879 4.170 -0.004 0.000 0.242 114 I C 2.189 178.408 176.117 0.169 0.000 1.091 114 I CA 1.296 62.726 61.300 0.216 0.000 1.368 114 I CB -0.323 37.847 38.000 0.283 0.000 1.058 114 I HN 0.329 nan 8.210 nan 0.000 0.410 115 Q N -0.236 119.619 119.800 0.092 0.000 2.077 115 Q HA -0.279 4.058 4.340 -0.004 0.000 0.206 115 Q C 2.236 178.240 176.000 0.007 0.000 0.989 115 Q CA 2.108 57.875 55.803 -0.060 0.000 0.853 115 Q CB -0.348 28.318 28.738 -0.119 0.000 0.907 115 Q HN 0.477 nan 8.270 nan 0.000 0.418 116 Y N -0.129 119.958 120.300 -0.354 0.000 2.242 116 Y HA -0.199 4.349 4.550 -0.003 0.000 0.291 116 Y C 1.671 177.443 175.900 -0.214 0.000 1.137 116 Y CA 1.028 58.744 58.100 -0.640 0.000 1.181 116 Y CB -0.132 37.811 38.460 -0.862 0.000 0.989 116 Y HN 0.039 nan 8.280 nan 0.000 0.527 117 F N -1.018 118.880 119.950 -0.087 0.000 2.163 117 F HA -0.110 4.415 4.527 -0.003 0.000 0.297 117 F C 2.316 178.042 175.800 -0.123 0.000 1.094 117 F CA 0.816 58.727 58.000 -0.149 0.000 1.290 117 F CB -1.217 37.742 39.000 -0.069 0.000 1.017 117 F HN 0.045 nan 8.300 nan 0.000 0.483 118 I N -1.012 119.642 120.570 0.140 0.000 2.439 118 I HA -0.267 3.901 4.170 -0.004 0.000 0.251 118 I C 2.337 178.479 176.117 0.042 0.000 1.139 118 I CA 1.012 62.346 61.300 0.058 0.000 1.438 118 I CB -0.697 37.343 38.000 0.068 0.000 1.085 118 I HN 0.174 nan 8.210 nan 0.000 0.427 119 Y N 1.190 121.477 120.300 -0.022 0.000 2.097 119 Y HA -0.322 4.226 4.550 -0.003 0.000 0.282 119 Y C 2.473 178.344 175.900 -0.049 0.000 1.152 119 Y CA 2.147 60.242 58.100 -0.008 0.000 1.136 119 Y CB -0.526 37.933 38.460 -0.001 0.000 0.975 119 Y HN 0.275 nan 8.280 nan 0.000 0.498 120 Q N -0.868 118.814 119.800 -0.198 0.000 2.124 120 Q HA -0.168 4.170 4.340 -0.004 0.000 0.202 120 Q C 2.146 178.021 176.000 -0.209 0.000 0.977 120 Q CA 2.160 57.814 55.803 -0.249 0.000 0.850 120 Q CB -0.293 28.318 28.738 -0.211 0.000 0.901 120 Q HN 0.459 nan 8.270 nan 0.000 0.429 121 T N 1.453 115.909 114.554 -0.163 0.000 2.708 121 T HA -0.123 4.224 4.350 -0.004 0.000 0.266 121 T C 1.845 176.428 174.700 -0.196 0.000 1.037 121 T CA 0.985 62.984 62.100 -0.168 0.000 1.146 121 T CB -0.221 68.558 68.868 -0.147 0.000 0.865 121 T HN 0.173 nan 8.240 nan 0.000 0.435 122 L N 0.388 121.493 121.223 -0.197 0.000 2.141 122 L HA -0.018 4.319 4.340 -0.004 0.000 0.209 122 L C 2.798 179.530 176.870 -0.230 0.000 1.094 122 L CA 1.076 55.799 54.840 -0.194 0.000 0.763 122 L CB -0.421 41.558 42.059 -0.134 0.000 0.908 122 L HN 0.148 nan 8.230 nan 0.000 0.437 123 R N 0.225 120.541 120.500 -0.306 0.000 2.075 123 R HA -0.154 4.183 4.340 -0.004 0.000 0.232 123 R C 2.347 178.566 176.300 -0.135 0.000 1.126 123 R CA 1.321 57.290 56.100 -0.218 0.000 0.963 123 R CB -0.178 29.938 30.300 -0.308 0.000 0.858 123 R HN 0.332 nan 8.270 nan 0.000 0.435 124 A N 0.185 122.895 122.820 -0.183 0.000 1.873 124 A HA -0.095 4.222 4.320 -0.004 0.000 0.215 124 A C 2.230 179.598 177.584 -0.360 0.000 1.186 124 A CA 1.521 53.360 52.037 -0.330 0.000 0.616 124 A CB -0.589 18.285 19.000 -0.211 0.000 0.823 124 A HN 0.215 nan 8.150 nan 0.000 0.442 125 V N 0.513 120.237 119.914 -0.316 0.000 2.392 125 V HA -0.289 3.828 4.120 -0.004 0.000 0.249 125 V C 2.544 178.361 176.094 -0.462 0.000 1.059 125 V CA 2.391 64.428 62.300 -0.440 0.000 1.051 125 V CB -0.685 30.880 31.823 -0.429 0.000 0.658 125 V HN 0.697 nan 8.190 nan 0.000 0.455 126 K N -0.226 120.014 120.400 -0.266 0.000 2.063 126 K HA -0.181 4.137 4.320 -0.004 0.000 0.208 126 K C 2.172 178.728 176.600 -0.073 0.000 1.048 126 K CA 1.780 57.994 56.287 -0.122 0.000 0.928 126 K CB -0.265 32.211 32.500 -0.040 0.000 0.713 126 K HN 0.324 nan 8.250 nan 0.000 0.442 127 V N 1.327 121.156 119.914 -0.143 0.000 2.548 127 V HA -0.157 3.960 4.120 -0.004 0.000 0.249 127 V C 2.060 178.138 176.094 -0.028 0.000 1.055 127 V CA 1.198 63.462 62.300 -0.061 0.000 1.065 127 V CB -0.140 31.595 31.823 -0.147 0.000 0.681 127 V HN 0.319 nan 8.190 nan 0.000 0.462 128 L N -0.647 120.443 121.223 -0.222 0.000 1.994 128 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 128 L C 2.478 179.424 176.870 0.128 0.000 1.071 128 L CA 2.288 57.037 54.840 -0.151 0.000 0.745 128 L CB -0.903 41.042 42.059 -0.191 0.000 0.892 128 L HN 0.441 nan 8.230 nan 0.000 0.431 129 H N -0.967 118.092 119.070 -0.017 0.000 2.387 129 H HA -0.109 4.445 4.556 -0.004 0.000 0.299 129 H C 2.216 177.558 175.328 0.022 0.000 1.090 129 H CA 0.575 56.629 56.048 0.011 0.000 1.332 129 H CB -0.075 29.694 29.762 0.013 0.000 1.386 129 H HN 0.421 nan 8.280 nan 0.000 0.516 130 G N -0.397 108.498 108.800 0.158 0.000 2.534 130 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.217 130 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.217 130 G C 1.307 176.259 174.900 0.087 0.000 1.128 130 G CA 0.538 45.702 45.100 0.106 0.000 0.784 130 G HN 0.238 nan 8.290 nan 0.000 0.542 131 S N 0.849 116.620 115.700 0.117 0.000 2.597 131 S HA 0.124 4.591 4.470 -0.004 0.000 0.224 131 S C 0.773 175.372 174.600 -0.002 0.000 0.955 131 S CA -0.316 57.928 58.200 0.072 0.000 0.933 131 S CB 0.053 63.382 63.200 0.215 0.000 0.788 131 S HN 0.441 nan 8.310 nan 0.000 0.488 132 N N 0.606 119.318 118.700 0.020 0.000 2.741 132 N HA -0.123 4.615 4.740 -0.004 0.000 0.250 132 N C -0.891 174.608 175.510 -0.019 0.000 1.115 132 N CA 0.461 53.500 53.050 -0.018 0.000 0.724 132 N CB -1.734 36.719 38.487 -0.057 0.000 1.090 132 N HN 0.274 nan 8.380 nan 0.000 0.558 133 V N 1.556 121.499 119.914 0.047 0.000 2.417 133 V HA 0.579 4.697 4.120 -0.004 0.000 0.291 133 V C 0.765 176.957 176.094 0.164 0.000 1.024 133 V CA -0.974 61.369 62.300 0.072 0.000 0.861 133 V CB 1.824 33.701 31.823 0.090 0.000 0.985 133 V HN 0.230 nan 8.190 nan 0.000 0.436 134 I N 0.928 121.584 120.570 0.143 0.000 2.441 134 I HA 0.522 4.690 4.170 -0.004 0.000 0.295 134 I C 1.113 177.359 176.117 0.217 0.000 0.994 134 I CA -0.541 60.881 61.300 0.204 0.000 1.144 134 I CB 1.544 39.609 38.000 0.108 0.000 1.314 134 I HN 0.625 nan 8.210 nan 0.000 0.445 135 H N 6.260 125.423 119.070 0.156 0.000 2.333 135 H HA 0.040 4.594 4.556 -0.004 0.000 0.302 135 H C 0.913 176.264 175.328 0.038 0.000 1.075 135 H CA 2.076 58.187 56.048 0.105 0.000 1.348 135 H CB 0.394 30.185 29.762 0.048 0.000 1.393 135 H HN 0.842 nan 8.280 nan 0.000 0.509 136 R N -0.740 119.914 120.500 0.256 0.000 3.884 136 R HA -0.190 4.148 4.340 -0.004 0.000 0.464 136 R C -0.351 176.049 176.300 0.166 0.000 0.963 136 R CA 1.312 57.501 56.100 0.149 0.000 1.408 136 R CB -1.551 28.736 30.300 -0.020 0.000 2.054 136 R HN 0.344 nan 8.270 nan 0.000 0.522 137 D N 0.433 121.040 120.400 0.345 0.000 2.908 137 D HA 0.255 4.892 4.640 -0.004 0.000 0.361 137 D C -0.609 175.705 176.300 0.025 0.000 1.416 137 D CA -0.197 53.902 54.000 0.165 0.000 0.796 137 D CB 0.348 41.174 40.800 0.044 0.000 1.185 137 D HN 0.114 nan 8.370 nan 0.000 0.451 138 L N 1.785 122.930 121.223 -0.130 0.000 2.367 138 L HA 0.378 4.716 4.340 -0.004 0.000 0.275 138 L C 0.460 177.109 176.870 -0.369 0.000 1.129 138 L CA 0.206 54.814 54.840 -0.386 0.000 0.839 138 L CB 0.561 42.422 42.059 -0.330 0.000 1.133 138 L HN 0.123 nan 8.230 nan 0.000 0.453 139 K N 1.932 122.033 120.400 -0.497 0.000 2.642 139 K HA 0.379 4.696 4.320 -0.004 0.000 0.290 139 K C -2.837 173.466 176.600 -0.496 0.000 1.006 139 K CA -1.470 54.338 56.287 -0.798 0.000 0.869 139 K CB 1.176 33.034 32.500 -1.070 0.000 1.499 139 K HN -0.082 nan 8.250 nan 0.000 0.403 140 P HA -0.261 nan 4.420 nan 0.000 0.216 140 P C 1.250 178.444 177.300 -0.175 0.000 1.150 140 P CA 2.086 65.055 63.100 -0.219 0.000 0.843 140 P CB 0.051 31.706 31.700 -0.075 0.000 0.787 141 S N -2.082 113.517 115.700 -0.168 0.000 2.507 141 S HA -0.046 4.421 4.470 -0.004 0.000 0.235 141 S C 1.416 175.914 174.600 -0.170 0.000 0.988 141 S CA 0.774 58.896 58.200 -0.130 0.000 0.944 141 S CB -0.990 62.121 63.200 -0.148 0.000 0.762 141 S HN 0.060 nan 8.310 nan 0.000 0.526 142 N N 1.203 119.765 118.700 -0.229 0.000 2.251 142 N HA 0.358 5.095 4.740 -0.004 0.000 0.217 142 N C -0.897 174.458 175.510 -0.258 0.000 1.124 142 N CA 0.100 53.005 53.050 -0.241 0.000 0.843 142 N CB 0.328 38.655 38.487 -0.266 0.000 1.024 142 N HN 0.485 nan 8.380 nan 0.000 0.501 143 L N 1.258 122.341 121.223 -0.232 0.000 2.342 143 L HA 0.466 4.804 4.340 -0.004 0.000 0.276 143 L C -0.342 176.412 176.870 -0.193 0.000 0.997 143 L CA -0.534 54.171 54.840 -0.225 0.000 0.838 143 L CB 1.684 43.589 42.059 -0.257 0.000 1.224 143 L HN -0.226 nan 8.230 nan 0.000 0.416 144 L N 4.472 125.605 121.223 -0.150 0.000 2.350 144 L HA 0.548 4.886 4.340 -0.004 0.000 0.275 144 L C -0.307 176.497 176.870 -0.111 0.000 1.099 144 L CA -0.504 54.267 54.840 -0.115 0.000 0.808 144 L CB 1.384 43.396 42.059 -0.078 0.000 1.149 144 L HN 0.410 nan 8.230 nan 0.000 0.442 145 I N 1.895 122.407 120.570 -0.096 0.000 2.686 145 I HA 0.408 4.576 4.170 -0.004 0.000 0.295 145 I C -0.559 175.558 176.117 0.001 0.000 1.114 145 I CA -0.609 60.650 61.300 -0.070 0.000 1.038 145 I CB 1.922 39.824 38.000 -0.163 0.000 1.238 145 I HN 0.549 nan 8.210 nan 0.000 0.420 146 N N 1.543 120.278 118.700 0.059 0.000 2.483 146 N HA 0.307 5.045 4.740 -0.004 0.000 0.285 146 N C 1.047 176.626 175.510 0.115 0.000 1.210 146 N CA -0.373 52.721 53.050 0.074 0.000 0.931 146 N CB 1.742 40.274 38.487 0.075 0.000 1.220 146 N HN 0.607 nan 8.380 nan 0.000 0.542 147 S N 0.055 115.812 115.700 0.095 0.000 2.442 147 S HA -0.178 4.289 4.470 -0.004 0.000 0.236 147 S C 1.013 175.692 174.600 0.131 0.000 1.007 147 S CA 1.012 59.276 58.200 0.107 0.000 0.965 147 S CB -0.439 62.806 63.200 0.074 0.000 0.773 147 S HN 0.707 nan 8.310 nan 0.000 0.504 148 N N 0.643 119.419 118.700 0.126 0.000 2.449 148 N HA 0.049 4.787 4.740 -0.004 0.000 0.191 148 N C 0.478 176.107 175.510 0.199 0.000 1.161 148 N CA 0.343 53.470 53.050 0.129 0.000 0.863 148 N CB -1.172 37.377 38.487 0.103 0.000 0.980 148 N HN 0.474 nan 8.380 nan 0.000 0.458 149 C N -0.901 118.556 119.300 0.261 0.000 4.497 149 C HA -0.165 4.293 4.460 -0.004 0.000 0.268 149 C C -0.317 174.878 174.990 0.340 0.000 1.343 149 C CA 0.006 59.269 59.018 0.408 0.000 1.742 149 C CB -2.565 25.359 27.740 0.306 0.000 1.450 149 C HN 0.478 nan 8.230 nan 0.000 0.733 150 D N 0.304 120.831 120.400 0.212 0.000 2.443 150 D HA 0.473 5.111 4.640 -0.004 0.000 0.239 150 D C -0.032 176.312 176.300 0.073 0.000 1.136 150 D CA 0.541 54.602 54.000 0.102 0.000 0.879 150 D CB 0.598 41.453 40.800 0.092 0.000 1.195 150 D HN 0.637 nan 8.370 nan 0.000 0.443 151 L N 1.678 122.903 121.223 0.002 0.000 2.386 151 L HA 0.473 4.811 4.340 -0.004 0.000 0.271 151 L C -1.114 175.734 176.870 -0.037 0.000 0.993 151 L CA -0.646 54.173 54.840 -0.034 0.000 0.819 151 L CB 1.260 43.288 42.059 -0.051 0.000 1.294 151 L HN 0.185 nan 8.230 nan 0.000 0.414 152 K N 4.308 124.682 120.400 -0.044 0.000 2.482 152 K HA 0.480 4.797 4.320 -0.004 0.000 0.251 152 K C -1.259 175.316 176.600 -0.041 0.000 0.936 152 K CA -0.838 55.443 56.287 -0.009 0.000 0.791 152 K CB 2.699 35.214 32.500 0.024 0.000 1.213 152 K HN 0.337 nan 8.250 nan 0.000 0.428 153 V N 2.347 122.248 119.914 -0.021 0.000 2.811 153 V HA 0.160 4.278 4.120 -0.004 0.000 0.302 153 V C 0.604 176.639 176.094 -0.098 0.000 1.063 153 V CA -0.387 61.853 62.300 -0.100 0.000 1.088 153 V CB 0.468 32.247 31.823 -0.074 0.000 0.982 153 V HN 1.059 nan 8.190 nan 0.000 0.485 154 C N 1.569 120.659 119.300 -0.351 0.000 3.307 154 C HA 0.812 5.270 4.460 -0.004 0.000 0.350 154 C C -0.178 174.372 174.990 -0.733 0.000 1.549 154 C CA -0.715 58.037 59.018 -0.445 0.000 1.396 154 C CB 1.430 29.067 27.740 -0.171 0.000 1.970 154 C HN 0.836 nan 8.230 nan 0.000 0.441 155 D N -0.474 119.616 120.400 -0.518 0.000 3.026 155 D HA -0.135 4.502 4.640 -0.004 0.000 0.248 155 D C -0.412 175.554 176.300 -0.557 0.000 1.100 155 D CA 0.472 54.252 54.000 -0.367 0.000 0.855 155 D CB -1.304 39.346 40.800 -0.250 0.000 1.011 155 D HN 0.592 nan 8.370 nan 0.000 0.423 156 F N -0.841 119.018 119.950 -0.151 0.000 2.692 156 F HA 0.332 4.857 4.527 -0.004 0.000 0.303 156 F C 2.367 178.038 175.800 -0.215 0.000 1.114 156 F CA 0.337 58.185 58.000 -0.254 0.000 1.361 156 F CB 0.505 39.472 39.000 -0.056 0.000 1.063 156 F HN 0.293 nan 8.300 nan 0.000 0.550 157 G N -0.425 108.293 108.800 -0.137 0.000 2.650 157 G HA2 -0.073 3.884 3.960 -0.004 0.000 0.214 157 G HA3 -0.073 3.884 3.960 -0.004 0.000 0.214 157 G C 1.293 176.037 174.900 -0.260 0.000 1.136 157 G CA 0.396 45.377 45.100 -0.198 0.000 0.789 157 G HN 0.217 nan 8.290 nan 0.000 0.536 158 L N 0.858 121.912 121.223 -0.282 0.000 2.607 158 L HA 0.475 4.813 4.340 -0.004 0.000 0.228 158 L C 1.712 178.490 176.870 -0.153 0.000 1.123 158 L CA -0.679 54.020 54.840 -0.234 0.000 0.890 158 L CB -0.214 41.702 42.059 -0.239 0.000 1.103 158 L HN 0.163 nan 8.230 nan 0.000 0.468 159 A N 0.045 122.820 122.820 -0.075 0.000 2.448 159 A HA 0.531 4.848 4.320 -0.004 0.000 0.239 159 A C 0.349 178.066 177.584 0.223 0.000 1.080 159 A CA 0.014 52.103 52.037 0.086 0.000 0.779 159 A CB 0.293 19.432 19.000 0.232 0.000 1.026 159 A HN 0.175 nan 8.150 nan 0.000 0.499 160 R N -0.015 120.615 120.500 0.217 0.000 2.740 160 R HA 0.461 4.798 4.340 -0.004 0.000 0.273 160 R C -1.217 175.178 176.300 0.158 0.000 0.998 160 R CA -0.862 55.387 56.100 0.247 0.000 0.900 160 R CB 1.253 31.605 30.300 0.086 0.000 1.223 160 R HN 0.605 nan 8.270 nan 0.000 0.466 161 I N 3.107 123.742 120.570 0.109 0.000 2.365 161 I HA 0.232 4.400 4.170 -0.004 0.000 0.291 161 I C 0.841 176.972 176.117 0.023 0.000 1.004 161 I CA -0.887 60.396 61.300 -0.027 0.000 1.311 161 I CB 0.670 38.592 38.000 -0.129 0.000 1.401 161 I HN 0.354 nan 8.210 nan 0.000 0.491 162 I N 5.730 126.299 120.570 -0.002 0.000 2.752 162 I HA -0.041 4.127 4.170 -0.004 0.000 0.289 162 I C 0.748 176.862 176.117 -0.006 0.000 1.197 162 I CA 0.837 62.139 61.300 0.003 0.000 1.432 162 I CB -0.688 37.299 38.000 -0.022 0.000 1.359 162 I HN 0.608 nan 8.210 nan 0.000 0.571 181 E N 2.973 123.064 120.200 -0.181 0.000 2.429 181 E HA 0.717 5.064 4.350 -0.004 0.000 0.276 181 E C -1.669 174.764 176.600 -0.278 0.000 0.953 181 E CA -0.804 55.474 56.400 -0.203 0.000 0.787 181 E CB 2.139 31.787 29.700 -0.086 0.000 1.307 181 E HN 0.384 nan 8.360 nan 0.000 0.458 182 F N 0.981 120.806 119.950 -0.209 0.000 2.412 182 F HA 0.328 4.852 4.527 -0.004 0.000 0.348 182 F C 0.054 175.757 175.800 -0.163 0.000 1.102 182 F CA -0.197 57.667 58.000 -0.227 0.000 1.196 182 F CB 1.374 40.172 39.000 -0.337 0.000 1.144 182 F HN 0.096 nan 8.300 nan 0.000 0.541 183 V N 3.347 123.296 119.914 0.059 0.000 2.495 183 V HA 0.625 4.742 4.120 -0.004 0.000 0.298 183 V C 0.088 176.193 176.094 0.019 0.000 1.031 183 V CA -1.271 61.045 62.300 0.027 0.000 0.871 183 V CB 1.440 33.273 31.823 0.016 0.000 0.988 183 V HN 0.937 nan 8.190 nan 0.000 0.432 184 A N 3.381 126.215 122.820 0.022 0.000 2.483 184 A HA 0.395 4.713 4.320 -0.004 0.000 0.238 184 A C 0.732 178.341 177.584 0.043 0.000 1.070 184 A CA 0.070 52.123 52.037 0.027 0.000 0.770 184 A CB -0.145 18.893 19.000 0.063 0.000 1.008 184 A HN 0.840 nan 8.150 nan 0.000 0.497 185 T N 1.936 116.510 114.554 0.033 0.000 2.866 185 T HA 0.040 4.388 4.350 -0.004 0.000 0.293 185 T C 1.775 176.520 174.700 0.075 0.000 1.005 185 T CA 0.849 62.945 62.100 -0.005 0.000 1.162 185 T CB 0.169 69.044 68.868 0.012 0.000 0.968 185 T HN 0.766 nan 8.240 nan 0.000 0.530 186 R N 2.374 122.876 120.500 0.003 0.000 2.193 186 R HA -0.110 4.227 4.340 -0.004 0.000 0.229 186 R C 1.195 177.629 176.300 0.223 0.000 1.110 186 R CA 1.305 57.472 56.100 0.112 0.000 0.988 186 R CB -0.199 30.175 30.300 0.123 0.000 0.871 186 R HN 0.576 nan 8.270 nan 0.000 0.458 187 W N 0.343 121.624 121.300 -0.030 0.000 2.421 187 W HA -0.054 4.604 4.660 -0.004 0.000 0.270 187 W C 0.651 176.937 176.519 -0.388 0.000 1.233 187 W CA 0.336 57.535 57.345 -0.244 0.000 1.226 187 W CB -0.528 28.652 29.460 -0.467 0.000 1.121 187 W HN 0.185 nan 8.180 nan 0.000 0.579 188 Y N -1.112 119.407 120.300 0.366 0.000 2.531 188 Y HA 0.276 4.823 4.550 -0.004 0.000 0.249 188 Y C 1.209 177.341 175.900 0.386 0.000 1.168 188 Y CA -0.741 57.562 58.100 0.338 0.000 1.226 188 Y CB -0.258 38.318 38.460 0.194 0.000 1.177 188 Y HN -0.343 nan 8.280 nan 0.000 0.527 189 R N 1.780 122.493 120.500 0.355 0.000 2.340 189 R HA 0.580 4.917 4.340 -0.004 0.000 0.300 189 R C 0.151 176.405 176.300 -0.076 0.000 1.069 189 R CA -0.253 55.962 56.100 0.191 0.000 0.984 189 R CB 0.544 30.909 30.300 0.108 0.000 1.003 189 R HN 0.212 nan 8.270 nan 0.000 0.459 190 A N 6.163 128.813 122.820 -0.283 0.000 2.445 190 A HA 0.194 4.511 4.320 -0.004 0.000 0.242 190 A C -1.563 175.557 177.584 -0.774 0.000 1.075 190 A CA -1.239 50.196 52.037 -1.003 0.000 0.777 190 A CB 0.154 18.869 19.000 -0.474 0.000 1.013 190 A HN 0.736 nan 8.150 nan 0.000 0.493 191 P HA -0.205 nan 4.420 nan 0.000 0.218 191 P C 1.048 178.203 177.300 -0.243 0.000 1.149 191 P CA 1.572 64.367 63.100 -0.508 0.000 0.817 191 P CB 0.060 31.512 31.700 -0.414 0.000 0.785 192 E N 0.478 120.480 120.200 -0.330 0.000 2.204 192 E HA -0.073 4.274 4.350 -0.004 0.000 0.194 192 E C 1.876 178.367 176.600 -0.182 0.000 0.989 192 E CA 1.010 57.266 56.400 -0.241 0.000 0.824 192 E CB -1.353 28.147 29.700 -0.333 0.000 0.756 192 E HN 0.112 nan 8.360 nan 0.000 0.477 193 V N 1.380 121.173 119.914 -0.200 0.000 2.407 193 V HA -0.150 3.968 4.120 -0.004 0.000 0.245 193 V C 2.654 178.694 176.094 -0.089 0.000 1.041 193 V CA 1.749 63.945 62.300 -0.172 0.000 1.040 193 V CB -0.506 31.260 31.823 -0.096 0.000 0.671 193 V HN 0.177 nan 8.190 nan 0.000 0.455 194 M N -0.929 118.633 119.600 -0.063 0.000 2.229 194 M HA -0.094 4.384 4.480 -0.004 0.000 0.264 194 M C 2.010 178.406 176.300 0.159 0.000 1.063 194 M CA 1.740 57.069 55.300 0.048 0.000 1.114 194 M CB -0.138 32.448 32.600 -0.024 0.000 1.387 194 M HN 0.291 nan 8.290 nan 0.000 0.420 195 L N -0.771 120.502 121.223 0.083 0.000 2.071 195 L HA 0.031 4.368 4.340 -0.004 0.000 0.201 195 L C 1.684 178.590 176.870 0.061 0.000 1.076 195 L CA 1.029 55.952 54.840 0.138 0.000 0.755 195 L CB -0.752 41.401 42.059 0.157 0.000 0.915 195 L HN 0.290 nan 8.230 nan 0.000 0.445 196 T N -2.698 111.852 114.554 -0.006 0.000 2.889 196 T HA 0.574 4.922 4.350 -0.004 0.000 0.278 196 T C 0.787 175.425 174.700 -0.103 0.000 0.995 196 T CA 0.055 62.129 62.100 -0.044 0.000 0.966 196 T CB 0.422 69.261 68.868 -0.048 0.000 1.237 196 T HN 0.150 nan 8.240 nan 0.000 0.591 197 S N -0.388 115.250 115.700 -0.105 0.000 2.631 197 S HA 0.608 5.076 4.470 -0.004 0.000 0.217 197 S C 1.281 175.755 174.600 -0.210 0.000 0.958 197 S CA 0.644 58.761 58.200 -0.139 0.000 0.920 197 S CB -0.947 62.206 63.200 -0.078 0.000 0.776 197 S HN 1.547 nan 8.310 nan 0.000 0.517 198 A N 1.174 123.874 122.820 -0.200 0.000 2.616 198 A HA 0.371 4.689 4.320 -0.004 0.000 0.242 198 A C 0.909 178.320 177.584 -0.289 0.000 0.987 198 A CA 0.773 52.686 52.037 -0.207 0.000 0.800 198 A CB -0.969 17.911 19.000 -0.199 0.000 0.883 198 A HN 1.248 nan 8.150 nan 0.000 0.496 199 K N 3.850 124.156 120.400 -0.158 0.000 2.250 199 K HA 0.359 4.676 4.320 -0.004 0.000 0.277 199 K C -0.090 176.482 176.600 -0.048 0.000 1.091 199 K CA 0.242 56.481 56.287 -0.079 0.000 1.046 199 K CB -0.964 31.528 32.500 -0.013 0.000 0.982 199 K HN 0.610 nan 8.250 nan 0.000 0.429 200 Y N 0.742 121.038 120.300 -0.006 0.000 3.214 200 Y HA -0.076 4.472 4.550 -0.004 0.000 0.351 200 Y C 1.475 177.365 175.900 -0.017 0.000 1.262 200 Y CA 1.690 59.787 58.100 -0.004 0.000 1.541 200 Y CB 0.220 38.692 38.460 0.019 0.000 1.211 200 Y HN 0.870 nan 8.280 nan 0.000 0.637 201 S N 0.861 116.631 115.700 0.116 0.000 2.688 201 S HA 0.545 5.013 4.470 -0.004 0.000 0.275 201 S C 0.332 174.905 174.600 -0.045 0.000 1.175 201 S CA -1.205 57.004 58.200 0.014 0.000 0.818 201 S CB 1.804 64.993 63.200 -0.018 0.000 1.157 201 S HN 0.596 nan 8.310 nan 0.000 0.482 202 R N 0.253 120.643 120.500 -0.184 0.000 2.105 202 R HA -0.038 4.300 4.340 -0.004 0.000 0.239 202 R C 2.431 178.690 176.300 -0.069 0.000 1.135 202 R CA 1.557 57.392 56.100 -0.442 0.000 0.967 202 R CB -0.938 29.029 30.300 -0.556 0.000 0.861 202 R HN 0.777 nan 8.270 nan 0.000 0.442 203 A N 1.895 124.715 122.820 0.001 0.000 2.024 203 A HA -0.202 4.115 4.320 -0.004 0.000 0.220 203 A C 2.217 179.892 177.584 0.151 0.000 1.164 203 A CA 1.666 53.754 52.037 0.086 0.000 0.643 203 A CB -0.610 18.418 19.000 0.047 0.000 0.806 203 A HN 0.480 nan 8.150 nan 0.000 0.451 204 M N -1.531 118.145 119.600 0.127 0.000 2.229 204 M HA -0.106 4.371 4.480 -0.004 0.000 0.264 204 M C 1.007 177.464 176.300 0.261 0.000 1.063 204 M CA 2.285 57.692 55.300 0.178 0.000 1.114 204 M CB -0.565 32.129 32.600 0.157 0.000 1.387 204 M HN 0.068 nan 8.290 nan 0.000 0.420 205 D N 0.976 121.528 120.400 0.253 0.000 2.149 205 D HA -0.052 4.585 4.640 -0.004 0.000 0.201 205 D C 2.336 178.765 176.300 0.215 0.000 0.972 205 D CA 1.183 55.335 54.000 0.254 0.000 0.835 205 D CB -0.173 40.847 40.800 0.367 0.000 0.966 205 D HN 0.299 nan 8.370 nan 0.000 0.476 206 V N 0.950 121.011 119.914 0.244 0.000 2.407 206 V HA -0.190 3.927 4.120 -0.004 0.000 0.248 206 V C 2.185 178.381 176.094 0.170 0.000 1.055 206 V CA 1.169 63.571 62.300 0.170 0.000 1.049 206 V CB -0.465 31.459 31.823 0.168 0.000 0.662 206 V HN 0.408 nan 8.190 nan 0.000 0.455 207 W N 1.173 122.521 121.300 0.080 0.000 2.335 207 W HA -0.237 4.421 4.660 -0.003 0.000 0.311 207 W C 2.481 179.066 176.519 0.110 0.000 1.213 207 W CA 2.195 59.593 57.345 0.088 0.000 1.274 207 W CB -0.457 29.050 29.460 0.078 0.000 1.148 207 W HN 0.340 nan 8.180 nan 0.000 0.498 208 S N 0.375 116.265 115.700 0.317 0.000 2.383 208 S HA -0.218 4.249 4.470 -0.004 0.000 0.229 208 S C 1.846 176.480 174.600 0.057 0.000 1.030 208 S CA 1.681 60.025 58.200 0.240 0.000 1.002 208 S CB -0.951 62.383 63.200 0.224 0.000 0.829 208 S HN 0.338 nan 8.310 nan 0.000 0.467 209 C N 1.477 120.776 119.300 -0.002 0.000 2.425 209 C HA 0.009 4.467 4.460 -0.004 0.000 0.277 209 C C 2.912 177.829 174.990 -0.121 0.000 1.280 209 C CA 0.439 59.414 59.018 -0.070 0.000 1.744 209 C CB -1.768 25.933 27.740 -0.066 0.000 1.989 209 C HN 0.733 nan 8.230 nan 0.000 0.491 210 G N -0.693 108.004 108.800 -0.172 0.000 2.418 210 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.217 210 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.217 210 G C 1.559 176.277 174.900 -0.303 0.000 1.158 210 G CA 1.378 46.318 45.100 -0.266 0.000 0.771 210 G HN 0.573 nan 8.290 nan 0.000 0.545 211 C N 0.313 119.440 119.300 -0.288 0.000 2.425 211 C HA 0.063 4.520 4.460 -0.004 0.000 0.277 211 C C 2.819 177.771 174.990 -0.065 0.000 1.280 211 C CA 0.349 59.256 59.018 -0.184 0.000 1.744 211 C CB -0.951 26.803 27.740 0.024 0.000 1.989 211 C HN 0.470 nan 8.230 nan 0.000 0.491 212 I N 0.277 120.835 120.570 -0.021 0.000 2.202 212 I HA -0.186 3.981 4.170 -0.004 0.000 0.242 212 I C 2.471 178.480 176.117 -0.180 0.000 1.091 212 I CA 1.145 62.408 61.300 -0.062 0.000 1.368 212 I CB -0.461 37.475 38.000 -0.107 0.000 1.058 212 I HN 0.252 nan 8.210 nan 0.000 0.410 213 L N 1.174 122.248 121.223 -0.249 0.000 2.046 213 L HA -0.148 4.189 4.340 -0.004 0.000 0.208 213 L C 2.526 179.024 176.870 -0.620 0.000 1.077 213 L CA 2.131 56.709 54.840 -0.437 0.000 0.747 213 L CB -0.819 41.013 42.059 -0.378 0.000 0.896 213 L HN 0.193 nan 8.230 nan 0.000 0.432 214 A N -0.903 121.679 122.820 -0.395 0.000 1.902 214 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 214 A C 2.324 179.735 177.584 -0.289 0.000 1.181 214 A CA 1.741 53.589 52.037 -0.315 0.000 0.623 214 A CB -0.710 18.074 19.000 -0.360 0.000 0.818 214 A HN 0.608 nan 8.150 nan 0.000 0.443 215 E N -0.285 119.772 120.200 -0.239 0.000 2.110 215 E HA -0.139 4.208 4.350 -0.004 0.000 0.193 215 E C 1.873 178.389 176.600 -0.139 0.000 0.988 215 E CA 0.924 57.234 56.400 -0.150 0.000 0.804 215 E CB -0.200 29.482 29.700 -0.029 0.000 0.745 215 E HN 0.635 nan 8.360 nan 0.000 0.458 216 L N -0.182 120.921 121.223 -0.201 0.000 2.046 216 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 216 L C 2.162 178.983 176.870 -0.081 0.000 1.077 216 L CA 0.828 55.575 54.840 -0.154 0.000 0.747 216 L CB -0.320 41.612 42.059 -0.213 0.000 0.896 216 L HN 0.198 nan 8.230 nan 0.000 0.432 217 F N -0.271 119.615 119.950 -0.107 0.000 2.146 217 F HA -0.129 4.395 4.527 -0.004 0.000 0.298 217 F C 2.183 177.862 175.800 -0.202 0.000 1.096 217 F CA 1.033 58.945 58.000 -0.148 0.000 1.275 217 F CB -0.669 38.191 39.000 -0.234 0.000 1.008 217 F HN -0.054 nan 8.300 nan 0.000 0.480 218 L N -1.085 120.087 121.223 -0.084 0.000 2.477 218 L HA 0.107 4.445 4.340 -0.004 0.000 0.220 218 L C 0.830 177.642 176.870 -0.098 0.000 1.106 218 L CA 0.272 55.003 54.840 -0.180 0.000 0.851 218 L CB -0.270 41.603 42.059 -0.311 0.000 0.994 218 L HN 0.071 nan 8.230 nan 0.000 0.462 219 R N 0.628 121.087 120.500 -0.069 0.000 3.878 219 R HA -0.171 4.166 4.340 -0.004 0.000 0.330 219 R C -0.257 176.014 176.300 -0.050 0.000 1.186 219 R CA 0.824 56.895 56.100 -0.048 0.000 0.885 219 R CB -1.816 28.466 30.300 -0.029 0.000 1.377 219 R HN 0.560 nan 8.270 nan 0.000 0.523 220 R N -1.989 118.466 120.500 -0.075 0.000 2.692 220 R HA 0.509 4.846 4.340 -0.004 0.000 0.269 220 R C -3.338 172.887 176.300 -0.126 0.000 1.030 220 R CA -2.147 53.909 56.100 -0.073 0.000 0.882 220 R CB 1.237 31.484 30.300 -0.088 0.000 1.250 220 R HN -0.284 nan 8.270 nan 0.000 0.465 221 P HA 0.100 nan 4.420 nan 0.000 0.268 221 P C 0.220 177.289 177.300 -0.384 0.000 1.204 221 P CA -0.294 62.660 63.100 -0.245 0.000 0.768 221 P CB 0.659 32.147 31.700 -0.352 0.000 0.842 222 I N 1.847 122.124 120.570 -0.489 0.000 2.500 222 I HA -0.037 4.130 4.170 -0.004 0.000 0.252 222 I C -0.089 175.601 176.117 -0.710 0.000 1.142 222 I CA 1.119 62.004 61.300 -0.692 0.000 1.451 222 I CB 0.206 37.614 38.000 -0.987 0.000 1.093 222 I HN 0.119 nan 8.210 nan 0.000 0.430 223 F N 2.714 122.462 119.950 -0.337 0.000 2.531 223 F HA 0.397 4.922 4.527 -0.004 0.000 0.333 223 F C -2.266 173.185 175.800 -0.582 0.000 1.292 223 F CA -3.048 54.741 58.000 -0.351 0.000 1.184 223 F CB 0.226 39.108 39.000 -0.196 0.000 1.426 223 F HN -0.030 nan 8.300 nan 0.000 0.559 224 P HA 0.156 nan 4.420 nan 0.000 0.219 224 P C 0.581 177.530 177.300 -0.584 0.000 1.832 224 P CA 0.154 62.395 63.100 -1.431 0.000 1.014 224 P CB 0.415 31.332 31.700 -1.305 0.000 1.939 225 G N 1.915 110.583 108.800 -0.220 0.000 2.432 225 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.239 225 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.239 225 G C 1.006 176.173 174.900 0.446 0.000 1.291 225 G CA -0.514 44.629 45.100 0.071 0.000 0.863 225 G HN 0.281 nan 8.290 nan 0.000 0.560 226 R N 0.609 121.460 120.500 0.585 0.000 2.193 226 R HA 0.126 4.464 4.340 -0.004 0.000 0.213 226 R C 0.002 176.463 176.300 0.268 0.000 1.055 226 R CA 1.107 57.424 56.100 0.361 0.000 0.995 226 R CB 0.035 30.445 30.300 0.184 0.000 0.893 226 R HN 0.789 nan 8.270 nan 0.000 0.459 227 D N -3.327 117.239 120.400 0.277 0.000 2.713 227 D HA -0.107 4.530 4.640 -0.004 0.000 0.306 227 D C 0.161 176.596 176.300 0.226 0.000 1.299 227 D CA -0.844 53.288 54.000 0.220 0.000 0.823 227 D CB -0.160 40.749 40.800 0.182 0.000 1.353 227 D HN -0.137 nan 8.370 nan 0.000 0.447 228 Y N 0.840 121.186 120.300 0.077 0.000 2.081 228 Y HA -0.207 4.340 4.550 -0.004 0.000 0.280 228 Y C 2.203 178.133 175.900 0.052 0.000 1.163 228 Y CA 2.359 60.478 58.100 0.031 0.000 1.135 228 Y CB 0.011 38.454 38.460 -0.028 0.000 0.970 228 Y HN 0.328 nan 8.280 nan 0.000 0.498 229 R N -1.047 119.575 120.500 0.203 0.000 2.073 229 R HA -0.206 4.131 4.340 -0.004 0.000 0.234 229 R C 2.416 178.811 176.300 0.158 0.000 1.134 229 R CA 1.683 57.893 56.100 0.184 0.000 0.952 229 R CB -0.973 29.521 30.300 0.322 0.000 0.850 229 R HN 0.572 nan 8.270 nan 0.000 0.433 230 H N 0.458 119.570 119.070 0.070 0.000 2.389 230 H HA -0.118 4.435 4.556 -0.004 0.000 0.299 230 H C 2.148 177.475 175.328 -0.002 0.000 1.081 230 H CA 1.344 57.425 56.048 0.054 0.000 1.345 230 H CB 0.422 30.227 29.762 0.071 0.000 1.393 230 H HN 0.109 nan 8.280 nan 0.000 0.520 231 Q N 1.051 120.808 119.800 -0.072 0.000 2.061 231 Q HA -0.120 4.218 4.340 -0.004 0.000 0.204 231 Q C 2.545 178.360 176.000 -0.309 0.000 0.984 231 Q CA 1.560 57.249 55.803 -0.190 0.000 0.846 231 Q CB -0.360 28.316 28.738 -0.103 0.000 0.902 231 Q HN 0.535 nan 8.270 nan 0.000 0.421 232 L N -0.468 120.578 121.223 -0.296 0.000 2.083 232 L HA -0.163 4.174 4.340 -0.004 0.000 0.209 232 L C 2.243 179.038 176.870 -0.124 0.000 1.083 232 L CA 0.571 55.236 54.840 -0.292 0.000 0.752 232 L CB -0.519 41.464 42.059 -0.126 0.000 0.899 232 L HN 0.284 nan 8.230 nan 0.000 0.433 233 L N -0.218 121.006 121.223 0.001 0.000 2.046 233 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 233 L C 2.334 179.144 176.870 -0.101 0.000 1.077 233 L CA 1.725 56.618 54.840 0.089 0.000 0.747 233 L CB -0.370 41.788 42.059 0.166 0.000 0.896 233 L HN 0.115 nan 8.230 nan 0.000 0.432 234 L N -1.412 119.671 121.223 -0.233 0.000 2.056 234 L HA -0.239 4.099 4.340 -0.004 0.000 0.207 234 L C 2.487 179.166 176.870 -0.317 0.000 1.078 234 L CA 1.408 56.112 54.840 -0.226 0.000 0.749 234 L CB -0.498 41.420 42.059 -0.235 0.000 0.901 234 L HN 0.260 nan 8.230 nan 0.000 0.433 235 I N -0.792 119.361 120.570 -0.694 0.000 2.142 235 I HA -0.310 3.858 4.170 -0.004 0.000 0.240 235 I C 2.333 178.098 176.117 -0.586 0.000 1.078 235 I CA 1.555 62.182 61.300 -1.122 0.000 1.343 235 I CB -0.269 37.041 38.000 -1.150 0.000 1.046 235 I HN 0.077 nan 8.210 nan 0.000 0.405 236 F N 0.782 120.591 119.950 -0.234 0.000 2.325 236 F HA -0.018 4.506 4.527 -0.004 0.000 0.299 236 F C 2.490 178.120 175.800 -0.284 0.000 1.090 236 F CA 0.963 58.882 58.000 -0.135 0.000 1.392 236 F CB -1.477 37.508 39.000 -0.025 0.000 1.053 236 F HN 0.010 nan 8.300 nan 0.000 0.521 237 G N 0.038 108.538 108.800 -0.501 0.000 2.470 237 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.220 237 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.220 237 G C 1.635 176.347 174.900 -0.313 0.000 1.121 237 G CA 0.816 45.315 45.100 -1.002 0.000 0.766 237 G HN 0.237 nan 8.290 nan 0.000 0.553 238 I N 0.718 121.258 120.570 -0.049 0.000 2.947 238 I HA 0.148 4.315 4.170 -0.004 0.000 0.263 238 I C 2.565 178.772 176.117 0.149 0.000 1.130 238 I CA 0.472 61.841 61.300 0.115 0.000 1.448 238 I CB -0.526 37.668 38.000 0.324 0.000 1.222 238 I HN 0.321 nan 8.210 nan 0.000 0.453 239 I N -0.812 119.865 120.570 0.178 0.000 3.578 239 I HA 0.452 4.619 4.170 -0.004 0.000 0.295 239 I C 0.796 177.053 176.117 0.234 0.000 1.280 239 I CA 0.244 61.682 61.300 0.230 0.000 1.347 239 I CB -0.205 37.982 38.000 0.312 0.000 1.051 239 I HN 0.193 nan 8.210 nan 0.000 0.460 240 G N 1.401 110.339 108.800 0.230 0.000 2.785 240 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.686 240 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.686 240 G C -0.384 174.646 174.900 0.218 0.000 1.155 240 G CA -0.398 44.834 45.100 0.222 0.000 0.760 240 G HN 0.233 nan 8.290 nan 0.000 0.624 241 T N 4.585 119.204 114.554 0.109 0.000 2.851 241 T HA 0.522 4.870 4.350 -0.004 0.000 0.298 241 T C -1.919 172.675 174.700 -0.177 0.000 0.977 241 T CA -0.352 61.628 62.100 -0.200 0.000 1.126 241 T CB 1.309 70.065 68.868 -0.188 0.000 0.916 241 T HN 0.496 nan 8.240 nan 0.000 0.529 242 P HA 0.248 nan 4.420 nan 0.000 0.271 242 P C -0.049 177.180 177.300 -0.118 0.000 1.216 242 P CA -0.152 62.768 63.100 -0.301 0.000 0.771 242 P CB 0.474 31.773 31.700 -0.667 0.000 0.864 243 H N -1.279 117.694 119.070 -0.161 0.000 2.998 243 H HA 0.208 4.762 4.556 -0.004 0.000 0.223 243 H C 0.455 175.740 175.328 -0.070 0.000 0.906 243 H CA -0.285 55.688 56.048 -0.124 0.000 1.014 243 H CB -0.282 29.414 29.762 -0.111 0.000 1.389 243 H HN 0.311 nan 8.280 nan 0.000 0.467 244 S N 0.867 116.312 115.700 -0.425 0.000 2.603 244 S HA 0.018 4.486 4.470 -0.004 0.000 0.268 244 S C 0.414 174.946 174.600 -0.113 0.000 1.317 244 S CA -0.095 57.971 58.200 -0.224 0.000 1.012 244 S CB 1.184 64.233 63.200 -0.252 0.000 0.926 244 S HN 0.224 nan 8.310 nan 0.000 0.539 245 D N 0.849 121.213 120.400 -0.060 0.000 2.218 245 D HA -0.129 4.509 4.640 -0.004 0.000 0.204 245 D C 1.723 178.013 176.300 -0.016 0.000 0.976 245 D CA 0.934 54.918 54.000 -0.027 0.000 0.853 245 D CB -0.400 40.391 40.800 -0.015 0.000 0.939 245 D HN 0.689 nan 8.370 nan 0.000 0.481 246 N N 0.786 119.468 118.700 -0.031 0.000 2.142 246 N HA -0.148 4.589 4.740 -0.004 0.000 0.186 246 N C 0.918 176.435 175.510 0.013 0.000 1.023 246 N CA 0.953 53.998 53.050 -0.010 0.000 0.852 246 N CB 0.125 38.602 38.487 -0.017 0.000 0.998 246 N HN -0.010 nan 8.380 nan 0.000 0.424 247 D N 0.799 121.185 120.400 -0.023 0.000 2.182 247 D HA -0.112 4.526 4.640 -0.004 0.000 0.201 247 D C 1.359 177.747 176.300 0.146 0.000 0.986 247 D CA 0.802 54.819 54.000 0.028 0.000 0.847 247 D CB -0.055 40.679 40.800 -0.110 0.000 0.942 247 D HN 0.384 nan 8.370 nan 0.000 0.467 248 L N -0.562 120.713 121.223 0.087 0.000 2.700 248 L HA 0.214 4.552 4.340 -0.004 0.000 0.234 248 L C 2.526 179.462 176.870 0.111 0.000 1.156 248 L CA -0.089 54.837 54.840 0.143 0.000 0.946 248 L CB -0.070 42.025 42.059 0.061 0.000 1.216 248 L HN -0.117 nan 8.230 nan 0.000 0.493 249 R N 0.629 121.176 120.500 0.079 0.000 2.127 249 R HA -0.219 4.118 4.340 -0.004 0.000 0.238 249 R C 2.083 178.399 176.300 0.027 0.000 1.134 249 R CA 1.964 58.089 56.100 0.041 0.000 0.975 249 R CB -2.102 28.214 30.300 0.028 0.000 0.865 249 R HN 0.761 nan 8.270 nan 0.000 0.447 250 C N -0.946 118.368 119.300 0.024 0.000 2.576 250 C HA 0.509 4.966 4.460 -0.004 0.000 0.267 250 C C 0.354 175.333 174.990 -0.018 0.000 1.364 250 C CA -1.242 57.756 59.018 -0.033 0.000 1.723 250 C CB -1.019 26.645 27.740 -0.127 0.000 1.778 250 C HN 0.412 nan 8.230 nan 0.000 0.572 251 I N 2.255 122.852 120.570 0.045 0.000 2.359 251 I HA 0.284 4.452 4.170 -0.004 0.000 0.284 251 I C 0.994 177.136 176.117 0.040 0.000 1.018 251 I CA -0.056 61.280 61.300 0.060 0.000 1.173 251 I CB 0.548 38.633 38.000 0.141 0.000 1.326 251 I HN 0.415 nan 8.210 nan 0.000 0.462 252 E N 3.618 123.829 120.200 0.018 0.000 2.140 252 E HA -0.047 4.301 4.350 -0.004 0.000 0.191 252 E C 0.863 177.473 176.600 0.017 0.000 0.973 252 E CA 0.184 56.591 56.400 0.012 0.000 0.829 252 E CB 0.404 30.103 29.700 -0.001 0.000 0.781 252 E HN 0.516 nan 8.360 nan 0.000 0.466 253 S N 1.497 117.208 115.700 0.018 0.000 2.629 253 S HA 0.003 4.471 4.470 -0.004 0.000 0.302 253 S C -1.875 172.745 174.600 0.034 0.000 1.244 253 S CA -1.056 57.156 58.200 0.021 0.000 1.098 253 S CB 0.794 64.005 63.200 0.019 0.000 0.858 253 S HN 0.049 nan 8.310 nan 0.000 0.502 254 P HA -0.049 nan 4.420 nan 0.000 0.218 254 P C 1.234 178.562 177.300 0.047 0.000 1.149 254 P CA 1.027 64.146 63.100 0.032 0.000 0.817 254 P CB 0.138 31.851 31.700 0.021 0.000 0.785 255 R N -0.330 120.198 120.500 0.046 0.000 2.073 255 R HA -0.051 4.287 4.340 -0.004 0.000 0.234 255 R C 2.318 178.685 176.300 0.112 0.000 1.134 255 R CA 1.590 57.729 56.100 0.066 0.000 0.952 255 R CB -1.171 29.152 30.300 0.039 0.000 0.850 255 R HN 0.139 nan 8.270 nan 0.000 0.433 256 A N 1.354 124.233 122.820 0.099 0.000 1.902 256 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 256 A C 2.103 179.784 177.584 0.162 0.000 1.181 256 A CA 1.270 53.395 52.037 0.145 0.000 0.623 256 A CB -0.356 18.713 19.000 0.115 0.000 0.818 256 A HN 0.216 nan 8.150 nan 0.000 0.443 257 R N -0.399 120.165 120.500 0.106 0.000 2.081 257 R HA -0.106 4.231 4.340 -0.004 0.000 0.235 257 R C 2.017 178.354 176.300 0.061 0.000 1.131 257 R CA 1.378 57.523 56.100 0.075 0.000 0.960 257 R CB -0.300 30.030 30.300 0.049 0.000 0.856 257 R HN 0.464 nan 8.270 nan 0.000 0.436 258 E N 0.082 120.325 120.200 0.071 0.000 2.110 258 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 258 E C 1.723 178.352 176.600 0.050 0.000 0.988 258 E CA 1.085 57.513 56.400 0.047 0.000 0.804 258 E CB -0.306 29.424 29.700 0.051 0.000 0.745 258 E HN 0.418 nan 8.360 nan 0.000 0.458 259 Y N 1.178 121.495 120.300 0.028 0.000 2.163 259 Y HA -0.148 4.399 4.550 -0.004 0.000 0.288 259 Y C 2.242 178.146 175.900 0.006 0.000 1.136 259 Y CA 1.353 59.482 58.100 0.047 0.000 1.147 259 Y CB -0.197 38.331 38.460 0.112 0.000 0.987 259 Y HN -0.081 nan 8.280 nan 0.000 0.509 260 I N 0.194 120.834 120.570 0.116 0.000 2.264 260 I HA -0.345 3.822 4.170 -0.004 0.000 0.248 260 I C 2.141 178.150 176.117 -0.180 0.000 1.111 260 I CA 1.637 62.892 61.300 -0.074 0.000 1.382 260 I CB -0.392 37.527 38.000 -0.134 0.000 1.060 260 I HN 0.152 nan 8.210 nan 0.000 0.418 261 K N 0.500 120.828 120.400 -0.120 0.000 2.360 261 K HA -0.111 4.206 4.320 -0.004 0.000 0.201 261 K C 2.023 178.532 176.600 -0.152 0.000 1.046 261 K CA 1.526 57.741 56.287 -0.120 0.000 0.945 261 K CB -0.114 32.344 32.500 -0.070 0.000 0.750 261 K HN 0.403 nan 8.250 nan 0.000 0.464 262 S N 0.084 115.659 115.700 -0.209 0.000 2.558 262 S HA 0.092 4.559 4.470 -0.004 0.000 0.217 262 S C 0.742 175.197 174.600 -0.242 0.000 0.975 262 S CA -0.287 57.772 58.200 -0.234 0.000 0.912 262 S CB -0.158 62.856 63.200 -0.310 0.000 0.776 262 S HN 0.050 nan 8.310 nan 0.000 0.526 263 L N 1.756 122.834 121.223 -0.242 0.000 2.466 263 L HA 0.408 4.746 4.340 -0.004 0.000 0.257 263 L C -2.111 174.640 176.870 -0.198 0.000 1.189 263 L CA -2.267 52.464 54.840 -0.182 0.000 0.813 263 L CB -0.126 41.845 42.059 -0.147 0.000 1.118 263 L HN 0.036 nan 8.230 nan 0.000 0.471 264 P HA 0.032 nan 4.420 nan 0.000 0.269 264 P C -0.603 176.442 177.300 -0.426 0.000 1.215 264 P CA -0.338 62.531 63.100 -0.387 0.000 0.780 264 P CB 0.429 31.740 31.700 -0.649 0.000 0.898 265 M N 3.291 122.663 119.600 -0.381 0.000 2.664 265 M HA 0.239 4.717 4.480 -0.004 0.000 0.332 265 M C -1.488 174.646 176.300 -0.277 0.000 1.354 265 M CA -0.305 54.813 55.300 -0.302 0.000 1.399 265 M CB -1.171 31.265 32.600 -0.274 0.000 1.224 265 M HN 0.132 nan 8.290 nan 0.000 0.479 266 Y N 5.820 126.070 120.300 -0.083 0.000 2.309 266 Y HA 0.514 5.062 4.550 -0.004 0.000 0.327 266 Y C -1.974 173.909 175.900 -0.028 0.000 1.172 266 Y CA -1.868 56.214 58.100 -0.030 0.000 1.280 266 Y CB 0.219 38.697 38.460 0.031 0.000 1.234 266 Y HN 0.516 nan 8.280 nan 0.000 0.512 267 P HA 0.321 nan 4.420 nan 0.000 0.280 267 P C -1.176 176.205 177.300 0.135 0.000 1.272 267 P CA -0.664 62.498 63.100 0.102 0.000 0.819 267 P CB 1.031 32.770 31.700 0.066 0.000 1.122 268 A N 0.774 123.664 122.820 0.117 0.000 2.488 268 A HA 0.461 4.779 4.320 -0.004 0.000 0.249 268 A C 0.667 178.305 177.584 0.090 0.000 1.083 268 A CA -0.156 51.953 52.037 0.119 0.000 0.768 268 A CB -0.720 18.351 19.000 0.119 0.000 1.017 268 A HN 0.626 nan 8.150 nan 0.000 0.496 269 A N 4.208 127.078 122.820 0.083 0.000 2.425 269 A HA 0.558 4.875 4.320 -0.004 0.000 0.249 269 A C -2.002 175.605 177.584 0.038 0.000 1.084 269 A CA -1.250 50.818 52.037 0.052 0.000 0.781 269 A CB -0.212 18.816 19.000 0.047 0.000 1.019 269 A HN 0.672 nan 8.150 nan 0.000 0.490 270 P HA 0.189 nan 4.420 nan 0.000 0.256 270 P C 0.554 177.833 177.300 -0.035 0.000 1.689 270 P CA -0.115 62.980 63.100 -0.009 0.000 1.124 270 P CB 0.314 32.000 31.700 -0.024 0.000 1.766 271 L N 1.956 123.186 121.223 0.013 0.000 2.079 271 L HA -0.193 4.144 4.340 -0.004 0.000 0.210 271 L C 2.613 179.494 176.870 0.019 0.000 1.081 271 L CA 1.498 56.371 54.840 0.055 0.000 0.752 271 L CB -0.701 41.434 42.059 0.128 0.000 0.896 271 L HN 0.302 nan 8.230 nan 0.000 0.433 272 E N 1.098 121.293 120.200 -0.009 0.000 2.204 272 E HA -0.234 4.114 4.350 -0.004 0.000 0.194 272 E C 1.705 178.267 176.600 -0.065 0.000 0.989 272 E CA 1.269 57.653 56.400 -0.028 0.000 0.824 272 E CB -0.184 29.502 29.700 -0.024 0.000 0.756 272 E HN 0.491 nan 8.360 nan 0.000 0.477 273 K N -0.065 120.279 120.400 -0.095 0.000 2.137 273 K HA 0.132 4.450 4.320 -0.004 0.000 0.202 273 K C 2.414 178.875 176.600 -0.232 0.000 1.052 273 K CA 1.136 57.348 56.287 -0.125 0.000 0.961 273 K CB -0.075 32.364 32.500 -0.101 0.000 0.741 273 K HN 0.118 nan 8.250 nan 0.000 0.452 274 M N -0.152 119.217 119.600 -0.385 0.000 2.175 274 M HA -0.058 4.419 4.480 -0.004 0.000 0.264 274 M C 0.020 175.687 176.300 -1.055 0.000 1.063 274 M CA 1.402 56.220 55.300 -0.803 0.000 1.119 274 M CB 0.199 32.127 32.600 -1.121 0.000 1.377 274 M HN -0.057 nan 8.290 nan 0.000 0.415 275 F N -0.025 119.883 119.950 -0.071 0.000 2.531 275 F HA 0.323 4.847 4.527 -0.005 0.000 0.333 275 F C -1.724 174.013 175.800 -0.106 0.000 1.292 275 F CA -2.742 55.203 58.000 -0.092 0.000 1.184 275 F CB -0.269 38.659 39.000 -0.120 0.000 1.426 275 F HN -0.070 nan 8.300 nan 0.000 0.559 276 P HA -0.127 nan 4.420 nan 0.000 0.225 276 P C 1.158 178.450 177.300 -0.012 0.000 1.148 276 P CA 1.050 64.139 63.100 -0.019 0.000 0.779 276 P CB 0.431 32.111 31.700 -0.034 0.000 0.780 277 R N -0.535 119.968 120.500 0.004 0.000 2.362 277 R HA 0.221 4.559 4.340 -0.004 0.000 0.227 277 R C 0.422 176.698 176.300 -0.040 0.000 0.905 277 R CA -0.375 55.722 56.100 -0.005 0.000 1.067 277 R CB -0.359 29.950 30.300 0.015 0.000 1.078 277 R HN 0.147 nan 8.270 nan 0.000 0.516 278 V N 2.794 122.649 119.914 -0.100 0.000 2.649 278 V HA 0.042 4.159 4.120 -0.004 0.000 0.292 278 V C 0.818 176.778 176.094 -0.224 0.000 1.055 278 V CA -0.924 61.214 62.300 -0.270 0.000 1.023 278 V CB 1.188 32.679 31.823 -0.554 0.000 0.992 278 V HN 0.196 nan 8.190 nan 0.000 0.480 279 N N 5.925 124.514 118.700 -0.185 0.000 2.365 279 N HA 0.005 4.742 4.740 -0.004 0.000 0.265 279 N C -1.695 173.738 175.510 -0.129 0.000 1.288 279 N CA -1.021 52.000 53.050 -0.049 0.000 0.869 279 N CB 1.418 40.002 38.487 0.162 0.000 1.071 279 N HN 0.303 nan 8.380 nan 0.000 0.480 280 P HA -0.101 nan 4.420 nan 0.000 0.218 280 P C 0.735 178.022 177.300 -0.022 0.000 1.148 280 P CA 1.525 64.595 63.100 -0.050 0.000 0.822 280 P CB 0.282 31.978 31.700 -0.007 0.000 0.784 281 K N -0.900 119.532 120.400 0.054 0.000 2.148 281 K HA -0.024 4.293 4.320 -0.004 0.000 0.204 281 K C 2.300 178.884 176.600 -0.027 0.000 1.050 281 K CA 1.412 57.803 56.287 0.173 0.000 0.942 281 K CB -0.868 31.837 32.500 0.343 0.000 0.724 281 K HN 0.170 nan 8.250 nan 0.000 0.446 282 G N 1.611 110.145 108.800 -0.443 0.000 2.402 282 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.216 282 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.216 282 G C 1.431 176.116 174.900 -0.359 0.000 1.162 282 G CA 0.315 44.822 45.100 -0.988 0.000 0.777 282 G HN 0.041 nan 8.290 nan 0.000 0.539 283 I N 1.614 121.994 120.570 -0.316 0.000 2.286 283 I HA -0.136 4.032 4.170 -0.004 0.000 0.248 283 I C 2.257 178.334 176.117 -0.066 0.000 1.115 283 I CA 1.599 62.803 61.300 -0.161 0.000 1.392 283 I CB -0.966 36.950 38.000 -0.139 0.000 1.065 283 I HN 0.219 nan 8.210 nan 0.000 0.418 284 D N 0.732 121.111 120.400 -0.035 0.000 2.117 284 D HA -0.220 4.418 4.640 -0.004 0.000 0.197 284 D C 2.180 178.463 176.300 -0.028 0.000 0.987 284 D CA 0.924 54.955 54.000 0.050 0.000 0.829 284 D CB 0.089 41.005 40.800 0.192 0.000 0.961 284 D HN 0.137 nan 8.370 nan 0.000 0.460 285 L N 0.151 121.212 121.223 -0.270 0.000 2.017 285 L HA -0.045 4.292 4.340 -0.004 0.000 0.208 285 L C 2.070 178.821 176.870 -0.198 0.000 1.073 285 L CA 1.419 55.956 54.840 -0.506 0.000 0.745 285 L CB -0.961 40.709 42.059 -0.650 0.000 0.894 285 L HN 0.241 nan 8.230 nan 0.000 0.432 286 L N -0.364 120.787 121.223 -0.120 0.000 2.042 286 L HA -0.263 4.075 4.340 -0.004 0.000 0.210 286 L C 2.491 179.331 176.870 -0.051 0.000 1.076 286 L CA 1.898 56.697 54.840 -0.068 0.000 0.749 286 L CB -0.735 41.342 42.059 0.030 0.000 0.893 286 L HN 0.460 nan 8.230 nan 0.000 0.432 287 Q N -0.810 118.982 119.800 -0.013 0.000 2.170 287 Q HA -0.203 4.135 4.340 -0.004 0.000 0.203 287 Q C 2.229 178.256 176.000 0.044 0.000 0.976 287 Q CA 1.678 57.498 55.803 0.029 0.000 0.858 287 Q CB -0.128 28.640 28.738 0.049 0.000 0.907 287 Q HN 0.531 nan 8.270 nan 0.000 0.433 288 R N -0.421 120.096 120.500 0.027 0.000 2.236 288 R HA 0.039 4.376 4.340 -0.004 0.000 0.208 288 R C 1.916 178.248 176.300 0.054 0.000 1.036 288 R CA 0.804 56.938 56.100 0.056 0.000 1.001 288 R CB 0.089 30.428 30.300 0.065 0.000 0.896 288 R HN 0.284 nan 8.270 nan 0.000 0.464 289 M N -0.150 119.454 119.600 0.007 0.000 2.394 289 M HA 0.043 4.521 4.480 -0.004 0.000 0.266 289 M C 0.572 176.875 176.300 0.006 0.000 1.098 289 M CA 0.915 56.216 55.300 0.001 0.000 1.149 289 M CB 0.418 32.972 32.600 -0.076 0.000 1.369 289 M HN -0.008 nan 8.290 nan 0.000 0.450 290 L N 1.708 122.898 121.223 -0.055 0.000 2.719 290 L HA 0.290 4.627 4.340 -0.004 0.000 0.236 290 L C -0.825 176.218 176.870 0.289 0.000 1.285 290 L CA -0.585 54.194 54.840 -0.102 0.000 1.222 290 L CB -0.251 41.660 42.059 -0.247 0.000 1.493 290 L HN -0.057 nan 8.230 nan 0.000 0.415 291 V N 0.367 120.517 119.914 0.393 0.000 2.483 291 V HA 0.156 4.273 4.120 -0.004 0.000 0.295 291 V C 0.749 177.105 176.094 0.437 0.000 1.035 291 V CA -0.460 62.054 62.300 0.357 0.000 0.896 291 V CB 2.137 34.098 31.823 0.229 0.000 0.986 291 V HN 0.386 nan 8.190 nan 0.000 0.447 292 F N 2.354 122.454 119.950 0.251 0.000 2.113 292 F HA -0.035 4.490 4.527 -0.004 0.000 0.297 292 F C 1.340 177.196 175.800 0.095 0.000 1.103 292 F CA 1.311 59.410 58.000 0.164 0.000 1.248 292 F CB 0.091 39.217 39.000 0.209 0.000 0.999 292 F HN 0.595 nan 8.300 nan 0.000 0.475 293 D N 2.093 122.488 120.400 -0.008 0.000 2.346 293 D HA 0.050 4.688 4.640 -0.004 0.000 0.260 293 D C -1.652 174.592 176.300 -0.093 0.000 1.252 293 D CA -2.111 51.805 54.000 -0.141 0.000 0.895 293 D CB 1.122 41.942 40.800 0.033 0.000 1.097 293 D HN 0.096 nan 8.370 nan 0.000 0.489 294 P HA -0.135 nan 4.420 nan 0.000 0.219 294 P C 0.904 178.193 177.300 -0.018 0.000 1.146 294 P CA 0.768 63.826 63.100 -0.070 0.000 0.808 294 P CB 0.198 31.833 31.700 -0.109 0.000 0.779 295 A N 0.169 122.974 122.820 -0.024 0.000 2.119 295 A HA -0.078 4.240 4.320 -0.004 0.000 0.217 295 A C 2.056 179.656 177.584 0.027 0.000 1.153 295 A CA 1.094 53.132 52.037 0.001 0.000 0.692 295 A CB -0.720 18.277 19.000 -0.005 0.000 0.799 295 A HN 0.187 nan 8.150 nan 0.000 0.458 296 K N -0.833 119.591 120.400 0.040 0.000 2.367 296 K HA 0.115 4.432 4.320 -0.004 0.000 0.194 296 K C 0.781 177.430 176.600 0.082 0.000 1.027 296 K CA -0.299 56.026 56.287 0.063 0.000 1.075 296 K CB 0.338 32.883 32.500 0.076 0.000 0.845 296 K HN 0.314 nan 8.250 nan 0.000 0.529 297 R N 1.860 122.412 120.500 0.087 0.000 2.543 297 R HA 0.156 4.494 4.340 -0.004 0.000 0.277 297 R C 0.025 176.382 176.300 0.095 0.000 1.074 297 R CA -0.131 56.036 56.100 0.111 0.000 1.076 297 R CB 0.415 30.796 30.300 0.135 0.000 0.993 297 R HN 0.068 nan 8.270 nan 0.000 0.459 298 I N 2.622 123.249 120.570 0.095 0.000 2.813 298 I HA -0.042 4.126 4.170 -0.004 0.000 0.287 298 I C 0.519 176.690 176.117 0.091 0.000 1.196 298 I CA 0.403 61.756 61.300 0.088 0.000 1.421 298 I CB 0.878 38.927 38.000 0.081 0.000 1.365 298 I HN 0.787 nan 8.210 nan 0.000 0.591 299 T N 3.530 118.138 114.554 0.089 0.000 2.881 299 T HA 0.480 4.828 4.350 -0.004 0.000 0.278 299 T C 0.974 175.730 174.700 0.093 0.000 0.982 299 T CA -0.193 61.969 62.100 0.104 0.000 0.989 299 T CB 1.599 70.525 68.868 0.096 0.000 1.058 299 T HN 0.701 nan 8.240 nan 0.000 0.529 300 A N 0.639 123.521 122.820 0.104 0.000 1.902 300 A HA -0.031 4.287 4.320 -0.004 0.000 0.217 300 A C 2.325 179.930 177.584 0.035 0.000 1.181 300 A CA 1.874 53.932 52.037 0.036 0.000 0.623 300 A CB -0.937 18.038 19.000 -0.042 0.000 0.818 300 A HN 0.988 nan 8.150 nan 0.000 0.443 301 K N -0.058 120.378 120.400 0.060 0.000 2.026 301 K HA -0.199 4.118 4.320 -0.004 0.000 0.208 301 K C 1.848 178.480 176.600 0.055 0.000 1.048 301 K CA 1.770 58.096 56.287 0.065 0.000 0.929 301 K CB -0.218 32.330 32.500 0.080 0.000 0.713 301 K HN 0.601 nan 8.250 nan 0.000 0.439 302 E N -0.083 120.155 120.200 0.063 0.000 2.153 302 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 302 E C 1.924 178.570 176.600 0.076 0.000 0.988 302 E CA 0.987 57.426 56.400 0.065 0.000 0.811 302 E CB -0.091 29.657 29.700 0.080 0.000 0.746 302 E HN 0.459 nan 8.360 nan 0.000 0.466 303 A N 1.063 123.927 122.820 0.073 0.000 1.898 303 A HA -0.135 4.182 4.320 -0.004 0.000 0.216 303 A C 2.145 179.787 177.584 0.097 0.000 1.181 303 A CA 0.919 53.008 52.037 0.087 0.000 0.620 303 A CB -0.564 18.462 19.000 0.043 0.000 0.819 303 A HN 0.144 nan 8.150 nan 0.000 0.442 304 L N -0.625 120.627 121.223 0.047 0.000 2.265 304 L HA -0.171 4.167 4.340 -0.004 0.000 0.215 304 L C 1.993 178.727 176.870 -0.228 0.000 1.117 304 L CA 1.286 56.157 54.840 0.051 0.000 0.782 304 L CB -0.413 41.700 42.059 0.090 0.000 0.914 304 L HN 0.466 nan 8.230 nan 0.000 0.441 305 E N -1.893 118.145 120.200 -0.269 0.000 2.479 305 E HA -0.021 4.327 4.350 -0.004 0.000 0.193 305 E C 0.527 177.071 176.600 -0.094 0.000 1.049 305 E CA -0.212 55.944 56.400 -0.406 0.000 0.870 305 E CB 0.135 29.730 29.700 -0.175 0.000 0.944 305 E HN 0.344 nan 8.360 nan 0.000 0.492 306 H N 0.968 120.011 119.070 -0.045 0.000 2.629 306 H HA 0.040 4.593 4.556 -0.004 0.000 0.357 306 H C -1.794 173.582 175.328 0.080 0.000 1.121 306 H CA -1.707 54.369 56.048 0.046 0.000 1.406 306 H CB 1.454 31.276 29.762 0.100 0.000 1.456 306 H HN -0.171 nan 8.280 nan 0.000 0.579 307 P HA -0.199 nan 4.420 nan 0.000 0.217 307 P C 1.117 178.554 177.300 0.229 0.000 1.148 307 P CA 1.145 64.229 63.100 -0.027 0.000 0.828 307 P CB -0.205 31.410 31.700 -0.141 0.000 0.783 308 Y N 0.207 120.751 120.300 0.408 0.000 2.315 308 Y HA -0.104 4.443 4.550 -0.005 0.000 0.288 308 Y C 1.518 177.557 175.900 0.232 0.000 1.154 308 Y CA 1.322 59.608 58.100 0.309 0.000 1.229 308 Y CB -0.686 37.963 38.460 0.315 0.000 0.980 308 Y HN -0.117 nan 8.280 nan 0.000 0.540 309 L N 1.071 122.418 121.223 0.206 0.000 2.818 309 L HA 0.058 4.395 4.340 -0.004 0.000 0.243 309 L C 2.007 178.918 176.870 0.069 0.000 1.185 309 L CA 0.159 55.074 54.840 0.125 0.000 0.988 309 L CB -0.320 41.919 42.059 0.300 0.000 1.292 309 L HN 0.284 nan 8.230 nan 0.000 0.519 310 Q N -0.824 118.991 119.800 0.025 0.000 2.234 310 Q HA -0.183 4.154 4.340 -0.004 0.000 0.206 310 Q C 1.427 177.344 176.000 -0.139 0.000 0.980 310 Q CA 1.920 57.721 55.803 -0.002 0.000 0.869 310 Q CB -0.685 28.051 28.738 -0.004 0.000 0.912 310 Q HN 0.289 nan 8.270 nan 0.000 0.436 311 T N 0.221 114.581 114.554 -0.324 0.000 2.833 311 T HA -0.112 4.236 4.350 -0.004 0.000 0.269 311 T C 0.545 174.743 174.700 -0.837 0.000 1.054 311 T CA 1.435 63.160 62.100 -0.625 0.000 1.135 311 T CB -0.159 68.178 68.868 -0.886 0.000 0.869 311 T HN 0.476 nan 8.240 nan 0.000 0.466 312 Y N -0.932 119.198 120.300 -0.284 0.000 2.462 312 Y HA 0.321 4.870 4.550 -0.002 0.000 0.253 312 Y C 0.972 176.574 175.900 -0.497 0.000 1.095 312 Y CA -1.144 56.631 58.100 -0.543 0.000 1.283 312 Y CB -0.359 37.483 38.460 -1.029 0.000 1.138 312 Y HN 0.199 nan 8.280 nan 0.000 0.522 313 H N 1.837 120.797 119.070 -0.184 0.000 2.964 313 H HA 0.220 4.773 4.556 -0.005 0.000 0.328 313 H C -0.880 174.488 175.328 0.066 0.000 1.030 313 H CA 0.125 56.226 56.048 0.087 0.000 1.445 313 H CB 0.373 30.217 29.762 0.136 0.000 1.449 313 H HN 0.060 nan 8.280 nan 0.000 0.581 314 D N 6.594 126.859 120.400 -0.225 0.000 2.375 314 D HA 0.140 4.778 4.640 -0.004 0.000 0.241 314 D C -2.170 173.958 176.300 -0.287 0.000 1.361 314 D CA -1.984 51.844 54.000 -0.288 0.000 0.995 314 D CB 1.638 42.401 40.800 -0.062 0.000 1.312 314 D HN 0.381 nan 8.370 nan 0.000 0.576 315 P HA -0.075 nan 4.420 nan 0.000 0.223 315 P C 0.444 177.738 177.300 -0.009 0.000 1.144 315 P CA 0.593 63.627 63.100 -0.110 0.000 0.783 315 P CB 0.528 32.193 31.700 -0.057 0.000 0.771 316 N N -0.289 118.392 118.700 -0.032 0.000 2.280 316 N HA -0.007 4.731 4.740 -0.004 0.000 0.192 316 N C 0.148 175.670 175.510 0.020 0.000 1.109 316 N CA 0.442 53.493 53.050 0.003 0.000 0.855 316 N CB 0.144 38.626 38.487 -0.007 0.000 0.974 316 N HN 0.138 nan 8.380 nan 0.000 0.482 317 D N 0.431 120.852 120.400 0.036 0.000 2.952 317 D HA 0.134 4.771 4.640 -0.004 0.000 0.373 317 D C -0.982 175.377 176.300 0.098 0.000 1.360 317 D CA -0.039 53.995 54.000 0.056 0.000 0.788 317 D CB 0.000 40.833 40.800 0.054 0.000 1.192 317 D HN -0.047 nan 8.370 nan 0.000 0.462 318 E N 1.126 121.390 120.200 0.107 0.000 2.914 318 E HA 0.264 4.612 4.350 -0.004 0.000 0.246 318 E C -2.467 174.214 176.600 0.134 0.000 1.146 318 E CA -1.819 54.664 56.400 0.138 0.000 0.803 318 E CB 1.403 31.210 29.700 0.179 0.000 1.409 318 E HN 0.110 nan 8.360 nan 0.000 0.392 319 P HA -0.169 nan 4.420 nan 0.000 0.261 319 P C 0.336 177.727 177.300 0.151 0.000 1.165 319 P CA 0.691 63.889 63.100 0.162 0.000 0.759 319 P CB 0.553 32.401 31.700 0.246 0.000 0.772 320 E N 2.986 123.255 120.200 0.116 0.000 2.340 320 E HA 0.202 4.550 4.350 -0.004 0.000 0.194 320 E C 0.966 177.631 176.600 0.108 0.000 0.996 320 E CA 0.149 56.609 56.400 0.100 0.000 0.869 320 E CB -0.223 29.525 29.700 0.081 0.000 0.835 320 E HN 0.516 nan 8.360 nan 0.000 0.493 321 G N 0.813 109.686 108.800 0.122 0.000 2.796 321 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.571 321 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.571 321 G C -1.079 173.865 174.900 0.074 0.000 1.370 321 G CA -0.256 44.924 45.100 0.132 0.000 0.856 321 G HN 0.197 nan 8.290 nan 0.000 0.538 322 E N 0.362 120.591 120.200 0.049 0.000 2.293 322 E HA 0.624 4.971 4.350 -0.004 0.000 0.270 322 E C -2.480 174.104 176.600 -0.027 0.000 0.879 322 E CA -1.495 54.909 56.400 0.007 0.000 0.756 322 E CB 1.915 31.610 29.700 -0.010 0.000 1.208 322 E HN 0.446 nan 8.360 nan 0.000 0.428 323 P HA 0.067 nan 4.420 nan 0.000 0.265 323 P C -0.599 176.607 177.300 -0.157 0.000 1.193 323 P CA 0.363 63.415 63.100 -0.080 0.000 0.765 323 P CB 0.379 32.046 31.700 -0.055 0.000 0.823 324 I N 5.489 125.912 120.570 -0.245 0.000 2.377 324 I HA 0.329 4.497 4.170 -0.004 0.000 0.293 324 I C -1.839 174.122 176.117 -0.259 0.000 0.987 324 I CA -2.560 58.504 61.300 -0.394 0.000 1.185 324 I CB 1.896 39.449 38.000 -0.744 0.000 1.341 324 I HN 0.213 nan 8.210 nan 0.000 0.455 325 P HA 0.261 nan 4.420 nan 0.000 0.276 325 P C -2.430 174.824 177.300 -0.077 0.000 1.244 325 P CA -1.620 61.422 63.100 -0.097 0.000 0.801 325 P CB 0.502 32.173 31.700 -0.048 0.000 1.006 326 P HA -0.165 nan 4.420 nan 0.000 0.219 326 P C 1.690 179.024 177.300 0.057 0.000 1.146 326 P CA 1.718 64.811 63.100 -0.011 0.000 0.808 326 P CB -0.373 31.293 31.700 -0.056 0.000 0.779 327 S N -1.714 114.016 115.700 0.050 0.000 2.469 327 S HA -0.188 4.279 4.470 -0.004 0.000 0.238 327 S C 1.763 176.448 174.600 0.141 0.000 0.998 327 S CA 0.521 58.776 58.200 0.090 0.000 0.957 327 S CB -1.717 61.526 63.200 0.071 0.000 0.764 327 S HN 0.048 nan 8.310 nan 0.000 0.514 328 F N 1.646 121.556 119.950 -0.067 0.000 2.250 328 F HA 0.140 4.664 4.527 -0.004 0.000 0.301 328 F C 0.576 176.431 175.800 0.093 0.000 1.077 328 F CA 0.704 58.672 58.000 -0.053 0.000 1.348 328 F CB -0.071 38.767 39.000 -0.271 0.000 1.040 328 F HN 0.193 nan 8.300 nan 0.000 0.509 329 F N 0.970 120.827 119.950 -0.155 0.000 2.928 329 F HA 0.235 4.759 4.527 -0.004 0.000 0.337 329 F C 1.447 176.728 175.800 -0.865 0.000 1.259 329 F CA -0.835 56.650 58.000 -0.859 0.000 1.267 329 F CB -0.887 37.799 39.000 -0.525 0.000 0.986 329 F HN 0.028 nan 8.300 nan 0.000 0.507 330 E N -0.033 120.037 120.200 -0.217 0.000 2.209 330 E HA -0.270 4.077 4.350 -0.004 0.000 0.196 330 E C 1.614 178.279 176.600 0.109 0.000 0.993 330 E CA 1.751 58.187 56.400 0.060 0.000 0.819 330 E CB -1.197 28.596 29.700 0.156 0.000 0.745 330 E HN 0.444 nan 8.360 nan 0.000 0.477 331 F N 0.102 120.204 119.950 0.253 0.000 2.494 331 F HA 0.114 4.638 4.527 -0.004 0.000 0.298 331 F C 1.094 176.941 175.800 0.078 0.000 1.106 331 F CA 0.688 58.796 58.000 0.180 0.000 1.452 331 F CB -0.447 38.564 39.000 0.019 0.000 1.085 331 F HN -0.135 nan 8.300 nan 0.000 0.569 332 D N -0.768 119.501 120.400 -0.218 0.000 2.349 332 D HA -0.036 4.602 4.640 -0.004 0.000 0.215 332 D C 0.868 176.938 176.300 -0.383 0.000 1.016 332 D CA 0.686 54.507 54.000 -0.298 0.000 0.870 332 D CB -0.268 40.189 40.800 -0.571 0.000 0.917 332 D HN 0.482 nan 8.370 nan 0.000 0.524 333 H N -0.557 118.600 119.070 0.146 0.000 2.481 333 H HA 0.117 4.671 4.556 -0.004 0.000 0.273 333 H C -0.528 174.845 175.328 0.075 0.000 1.145 333 H CA -0.363 55.737 56.048 0.088 0.000 0.964 333 H CB -0.453 29.313 29.762 0.008 0.000 1.722 333 H HN 0.061 nan 8.280 nan 0.000 0.573 334 Y N 1.536 121.898 120.300 0.104 0.000 2.316 334 Y HA 0.175 4.723 4.550 -0.004 0.000 0.331 334 Y C 1.712 177.655 175.900 0.071 0.000 1.083 334 Y CA 0.073 58.226 58.100 0.088 0.000 1.206 334 Y CB 1.025 39.533 38.460 0.081 0.000 1.195 334 Y HN 0.296 nan 8.280 nan 0.000 0.497 335 K N 2.453 122.931 120.400 0.129 0.000 2.044 335 K HA -0.087 4.231 4.320 -0.004 0.000 0.210 335 K C 0.807 177.484 176.600 0.128 0.000 1.049 335 K CA 2.042 58.388 56.287 0.099 0.000 0.927 335 K CB -1.102 31.431 32.500 0.055 0.000 0.713 335 K HN 0.766 nan 8.250 nan 0.000 0.443 336 E N 0.237 120.543 120.200 0.177 0.000 2.081 336 E HA 0.651 4.999 4.350 -0.004 0.000 0.276 336 E C 0.047 176.739 176.600 0.153 0.000 0.950 336 E CA -0.349 56.135 56.400 0.140 0.000 0.776 336 E CB 0.424 30.197 29.700 0.121 0.000 1.094 336 E HN 1.056 nan 8.360 nan 0.000 0.402 337 A N 2.940 125.819 122.820 0.099 0.000 2.587 337 A HA 0.345 4.663 4.320 -0.004 0.000 0.235 337 A C 0.558 178.141 177.584 -0.001 0.000 1.044 337 A CA -0.062 52.013 52.037 0.062 0.000 0.754 337 A CB -0.200 18.825 19.000 0.041 0.000 0.968 337 A HN 0.823 nan 8.150 nan 0.000 0.509 338 L N 2.185 123.363 121.223 -0.075 0.000 2.461 338 L HA 0.220 4.558 4.340 -0.004 0.000 0.272 338 L C 1.485 178.317 176.870 -0.063 0.000 1.197 338 L CA -0.086 54.666 54.840 -0.148 0.000 0.836 338 L CB 0.605 42.524 42.059 -0.233 0.000 1.105 338 L HN 0.971 nan 8.230 nan 0.000 0.477 339 T N -1.870 112.650 114.554 -0.056 0.000 2.816 339 T HA 0.094 4.442 4.350 -0.004 0.000 0.282 339 T C 1.143 175.832 174.700 -0.019 0.000 0.993 339 T CA -0.543 61.541 62.100 -0.028 0.000 0.994 339 T CB 1.212 70.064 68.868 -0.027 0.000 1.025 339 T HN 0.622 nan 8.240 nan 0.000 0.529 340 T N 0.287 114.837 114.554 -0.006 0.000 2.720 340 T HA -0.105 4.243 4.350 -0.004 0.000 0.268 340 T C 1.856 176.527 174.700 -0.048 0.000 1.037 340 T CA 1.666 63.774 62.100 0.014 0.000 1.144 340 T CB -0.363 68.513 68.868 0.014 0.000 0.864 340 T HN 0.754 nan 8.240 nan 0.000 0.444 341 K N 0.703 121.065 120.400 -0.064 0.000 2.097 341 K HA -0.163 4.155 4.320 -0.004 0.000 0.206 341 K C 1.836 178.445 176.600 0.016 0.000 1.049 341 K CA 1.591 57.852 56.287 -0.044 0.000 0.933 341 K CB -0.089 32.407 32.500 -0.006 0.000 0.717 341 K HN 0.187 nan 8.250 nan 0.000 0.442 342 D N 0.890 121.284 120.400 -0.010 0.000 2.104 342 D HA -0.177 4.460 4.640 -0.004 0.000 0.194 342 D C 1.968 178.273 176.300 0.009 0.000 0.994 342 D CA 1.194 55.183 54.000 -0.017 0.000 0.830 342 D CB -0.127 40.627 40.800 -0.076 0.000 0.959 342 D HN 0.258 nan 8.370 nan 0.000 0.452 343 L N 0.467 121.694 121.223 0.007 0.000 2.156 343 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 343 L C 2.458 179.424 176.870 0.159 0.000 1.095 343 L CA 0.778 55.636 54.840 0.030 0.000 0.770 343 L CB -0.240 41.832 42.059 0.022 0.000 0.914 343 L HN -0.031 nan 8.230 nan 0.000 0.439 344 K N 0.706 121.176 120.400 0.116 0.000 2.057 344 K HA -0.207 4.110 4.320 -0.004 0.000 0.207 344 K C 2.098 178.958 176.600 0.434 0.000 1.049 344 K CA 1.428 57.761 56.287 0.076 0.000 0.931 344 K CB 0.109 32.264 32.500 -0.574 0.000 0.714 344 K HN 0.183 nan 8.250 nan 0.000 0.440 345 K N 0.386 121.007 120.400 0.368 0.000 2.057 345 K HA -0.070 4.247 4.320 -0.004 0.000 0.206 345 K C 2.078 178.870 176.600 0.320 0.000 1.050 345 K CA 1.202 57.704 56.287 0.358 0.000 0.935 345 K CB -0.049 32.518 32.500 0.112 0.000 0.715 345 K HN 0.153 nan 8.250 nan 0.000 0.439 346 L N 0.694 122.038 121.223 0.202 0.000 2.093 346 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 346 L C 2.266 179.249 176.870 0.188 0.000 1.085 346 L CA 1.033 55.959 54.840 0.144 0.000 0.755 346 L CB -0.372 41.691 42.059 0.005 0.000 0.904 346 L HN 0.180 nan 8.230 nan 0.000 0.435 347 I N -1.303 119.425 120.570 0.264 0.000 2.252 347 I HA -0.303 3.864 4.170 -0.004 0.000 0.245 347 I C 2.450 178.805 176.117 0.397 0.000 1.102 347 I CA 1.131 62.612 61.300 0.302 0.000 1.385 347 I CB -0.408 37.836 38.000 0.405 0.000 1.064 347 I HN 0.495 nan 8.210 nan 0.000 0.414 348 W N 2.698 124.217 121.300 0.364 0.000 2.318 348 W HA -0.262 4.396 4.660 -0.004 0.000 0.313 348 W C 2.179 178.887 176.519 0.315 0.000 1.221 348 W CA 1.787 59.329 57.345 0.328 0.000 1.266 348 W CB -0.537 29.157 29.460 0.390 0.000 1.150 348 W HN 0.232 nan 8.180 nan 0.000 0.496 349 N N 0.661 119.662 118.700 0.502 0.000 2.149 349 N HA -0.196 4.542 4.740 -0.004 0.000 0.188 349 N C 1.430 177.062 175.510 0.204 0.000 1.019 349 N CA 1.898 55.153 53.050 0.341 0.000 0.857 349 N CB -0.800 37.836 38.487 0.248 0.000 0.997 349 N HN 0.261 nan 8.380 nan 0.000 0.426 350 E N 0.595 120.885 120.200 0.149 0.000 2.152 350 E HA 0.005 4.353 4.350 -0.004 0.000 0.192 350 E C 2.188 178.778 176.600 -0.017 0.000 0.983 350 E CA 0.263 56.705 56.400 0.070 0.000 0.818 350 E CB -0.131 29.603 29.700 0.057 0.000 0.758 350 E HN 0.454 nan 8.360 nan 0.000 0.467 351 I N -0.096 120.412 120.570 -0.104 0.000 2.315 351 I HA -0.210 3.957 4.170 -0.004 0.000 0.248 351 I C 1.263 177.050 176.117 -0.549 0.000 1.117 351 I CA 1.004 62.068 61.300 -0.394 0.000 1.404 351 I CB -0.140 37.451 38.000 -0.681 0.000 1.071 351 I HN -0.050 nan 8.210 nan 0.000 0.419 352 F N 0.849 120.655 119.950 -0.239 0.000 2.660 352 F HA 0.146 4.671 4.527 -0.004 0.000 0.297 352 F C 1.093 176.861 175.800 -0.053 0.000 1.132 352 F CA -0.335 57.559 58.000 -0.176 0.000 1.372 352 F CB -0.214 38.643 39.000 -0.237 0.000 1.003 352 F HN -0.002 nan 8.300 nan 0.000 0.524 353 S N 0.000 115.736 115.700 0.059 0.000 2.498 353 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 353 S CA 0.000 58.242 58.200 0.071 0.000 1.107 353 S CB 0.000 63.258 63.200 0.096 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517