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 2w40_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMNVILSID QSTQSTKVFF YDEELNIVHS NNLNHEQKCL KPGWYEHDPI DATA SEQUENCE EIMTNLYNLM NEGIKVLKDK YTSVIIKCIG ITNQRETVII WDRITGKPLY DATA SEQUENCE NAIVWLDTRV EELVTEFSAK YNNNDIQKKT GTYFNTYFSA FKILWLIQNN DATA SEQUENCE PEIKQKIDDG TAVIGNINTW LIFNLTKGNC YTDVTNASRT LLMDINTLQW DATA SEQUENCE DEKMCKIFNI TNMSVLPEIK SNCSNFGLVK SEHVPDYLNI PITGCIGDQQ DATA SEQUENCE SACIGQAIFD EGEAKCTYGT GVFLLINTGE KVVYSTCGLI TTICYKFNDN DATA SEQUENCE DKPKYALEGS IGTAGSGVSW LLKNKLIDDP SEASDIMEKC ENTTGVIFVP DATA SEQUENCE AFSGLYAPRW RSDARASIYG MTFNTERSHI VRALLEGIAF QLNEIVDSLT DATA SEQUENCE SDMGIEMLHV LRCDGGMTKN KPFMQFNSDI INTKIEVSKY KEVTSLGAAV DATA SEQUENCE LAGLEVKIWD SLDSVKSLLR RSDAVFHSKM DDKKRKKKTS EWNKAVERTL DATA SEQUENCE IQL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.917 174.900 0.029 0.000 0.946 -1 G CA 0.000 45.141 45.100 0.067 0.000 0.502 0 S N -0.261 115.441 115.700 0.002 0.000 2.443 0 S HA 0.405 4.873 4.470 -0.003 0.000 0.284 0 S C 0.494 175.061 174.600 -0.056 0.000 1.206 0 S CA -0.169 58.019 58.200 -0.021 0.000 1.074 0 S CB 0.665 63.849 63.200 -0.026 0.000 0.963 0 S HN 1.086 nan 8.310 nan 0.000 0.501 1 M N 4.592 124.119 119.600 -0.122 0.000 2.188 1 M HA 0.378 4.856 4.480 -0.003 0.000 0.354 1 M C -0.913 175.280 176.300 -0.178 0.000 1.342 1 M CA -0.266 54.883 55.300 -0.253 0.000 1.117 1 M CB -0.155 32.006 32.600 -0.731 0.000 1.670 1 M HN 0.595 nan 8.290 nan 0.000 0.466 2 N N 4.302 122.933 118.700 -0.114 0.000 2.479 2 N HA 0.625 5.362 4.740 -0.003 0.000 0.285 2 N C -1.100 174.393 175.510 -0.028 0.000 1.075 2 N CA -0.332 52.680 53.050 -0.063 0.000 0.967 2 N CB 1.346 39.802 38.487 -0.051 0.000 1.137 2 N HN 0.608 nan 8.380 nan 0.000 0.472 3 V N -0.807 119.122 119.914 0.024 0.000 3.078 3 V HA 0.673 4.791 4.120 -0.003 0.000 0.311 3 V C -0.518 175.669 176.094 0.155 0.000 1.138 3 V CA -0.990 61.385 62.300 0.125 0.000 1.007 3 V CB 1.794 33.742 31.823 0.209 0.000 1.045 3 V HN 0.428 nan 8.190 nan 0.000 0.432 4 I N 3.187 123.884 120.570 0.212 0.000 2.378 4 I HA 0.474 4.642 4.170 -0.003 0.000 0.291 4 I C -0.707 175.529 176.117 0.199 0.000 0.992 4 I CA -0.719 60.688 61.300 0.178 0.000 1.154 4 I CB 1.752 39.853 38.000 0.168 0.000 1.315 4 I HN 0.625 nan 8.210 nan 0.000 0.448 5 L N 6.461 127.747 121.223 0.105 0.000 2.265 5 L HA 0.449 4.787 4.340 -0.003 0.000 0.288 5 L C -0.035 176.821 176.870 -0.022 0.000 1.058 5 L CA 0.567 55.341 54.840 -0.110 0.000 0.809 5 L CB 1.252 43.243 42.059 -0.113 0.000 1.179 5 L HN 0.578 nan 8.230 nan 0.000 0.429 6 S N 6.039 121.757 115.700 0.030 0.000 2.456 6 S HA 0.646 5.114 4.470 -0.003 0.000 0.316 6 S C -0.465 174.191 174.600 0.093 0.000 1.089 6 S CA -0.643 57.616 58.200 0.097 0.000 1.101 6 S CB 0.289 63.623 63.200 0.224 0.000 0.995 6 S HN 0.568 nan 8.310 nan 0.000 0.468 7 I N 4.087 124.672 120.570 0.024 0.000 2.336 7 I HA 0.328 4.496 4.170 -0.003 0.000 0.292 7 I C -0.520 175.629 176.117 0.054 0.000 0.991 7 I CA -0.490 60.817 61.300 0.012 0.000 1.227 7 I CB 1.494 39.461 38.000 -0.057 0.000 1.366 7 I HN 0.538 nan 8.210 nan 0.000 0.466 8 D N 6.452 126.921 120.400 0.116 0.000 2.464 8 D HA 0.073 4.711 4.640 -0.003 0.000 0.243 8 D C -0.495 175.855 176.300 0.083 0.000 1.104 8 D CA -0.418 53.649 54.000 0.112 0.000 0.883 8 D CB 0.908 41.829 40.800 0.202 0.000 1.050 8 D HN 0.229 nan 8.370 nan 0.000 0.524 9 Q N 2.832 122.659 119.800 0.046 0.000 2.490 9 Q HA 0.227 4.564 4.340 -0.003 0.000 0.226 9 Q C -0.634 175.420 176.000 0.090 0.000 1.132 9 Q CA -0.089 55.741 55.803 0.044 0.000 0.928 9 Q CB 0.612 29.354 28.738 0.007 0.000 1.299 9 Q HN 0.405 nan 8.270 nan 0.000 0.528 10 S N 1.317 117.098 115.700 0.135 0.000 2.713 10 S HA 0.314 4.782 4.470 -0.003 0.000 0.277 10 S C 1.185 175.945 174.600 0.266 0.000 1.168 10 S CA -0.198 58.105 58.200 0.173 0.000 0.994 10 S CB 0.919 64.213 63.200 0.156 0.000 1.054 10 S HN 0.653 nan 8.310 nan 0.000 0.555 11 T N 1.972 116.715 114.554 0.315 0.000 2.708 11 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 11 T C 1.595 176.434 174.700 0.232 0.000 1.037 11 T CA 1.525 63.885 62.100 0.434 0.000 1.146 11 T CB -0.251 68.936 68.868 0.531 0.000 0.865 11 T HN 0.594 nan 8.240 nan 0.000 0.435 12 Q N 0.390 120.245 119.800 0.093 0.000 2.391 12 Q HA 0.196 4.534 4.340 -0.003 0.000 0.211 12 Q C 0.653 176.461 176.000 -0.321 0.000 0.908 12 Q CA 0.168 55.891 55.803 -0.134 0.000 0.920 12 Q CB 0.526 29.264 28.738 -0.001 0.000 1.056 12 Q HN 0.528 nan 8.270 nan 0.000 0.523 13 S N -1.263 114.410 115.700 -0.044 0.000 2.588 13 S HA 0.431 4.899 4.470 -0.003 0.000 0.269 13 S C -0.779 173.929 174.600 0.181 0.000 1.157 13 S CA -0.928 57.312 58.200 0.066 0.000 0.824 13 S CB 2.041 65.255 63.200 0.024 0.000 1.126 13 S HN -0.106 nan 8.310 nan 0.000 0.464 14 T N 2.186 116.823 114.554 0.138 0.000 2.794 14 T HA 0.600 4.947 4.350 -0.003 0.000 0.280 14 T C -0.812 173.895 174.700 0.012 0.000 0.987 14 T CA -0.687 61.449 62.100 0.059 0.000 0.993 14 T CB 0.795 69.664 68.868 0.002 0.000 0.939 14 T HN 0.626 nan 8.240 nan 0.000 0.449 15 K N 1.687 122.089 120.400 0.003 0.000 2.371 15 K HA 0.720 5.038 4.320 -0.003 0.000 0.251 15 K C -0.865 175.654 176.600 -0.135 0.000 0.934 15 K CA -1.061 55.168 56.287 -0.098 0.000 0.798 15 K CB 2.325 34.827 32.500 0.003 0.000 1.204 15 K HN 0.464 nan 8.250 nan 0.000 0.427 16 V N -0.553 119.170 119.914 -0.318 0.000 2.540 16 V HA 0.684 4.802 4.120 -0.003 0.000 0.302 16 V C -1.186 174.576 176.094 -0.553 0.000 1.035 16 V CA -0.767 61.366 62.300 -0.278 0.000 0.873 16 V CB 0.619 32.358 31.823 -0.139 0.000 0.992 16 V HN 0.600 nan 8.190 nan 0.000 0.428 17 F N 3.897 123.716 119.950 -0.219 0.000 2.529 17 F HA 0.733 5.257 4.527 -0.004 0.000 0.320 17 F C -0.562 175.030 175.800 -0.348 0.000 1.118 17 F CA -0.624 57.245 58.000 -0.219 0.000 0.915 17 F CB 2.176 41.072 39.000 -0.173 0.000 1.161 17 F HN 0.435 nan 8.300 nan 0.000 0.445 18 F N 3.037 123.047 119.950 0.100 0.000 2.361 18 F HA 0.423 4.948 4.527 -0.004 0.000 0.364 18 F C -0.705 175.116 175.800 0.034 0.000 1.117 18 F CA -0.950 57.134 58.000 0.141 0.000 1.071 18 F CB 0.667 39.770 39.000 0.172 0.000 1.188 18 F HN 0.311 nan 8.300 nan 0.000 0.464 19 Y N 2.064 122.534 120.300 0.283 0.000 2.323 19 Y HA 0.252 4.800 4.550 -0.003 0.000 0.331 19 Y C 0.476 176.494 175.900 0.196 0.000 1.092 19 Y CA -1.119 57.118 58.100 0.228 0.000 1.150 19 Y CB 0.822 39.395 38.460 0.187 0.000 1.200 19 Y HN 0.579 nan 8.280 nan 0.000 0.472 20 D N 0.411 120.997 120.400 0.311 0.000 2.393 20 D HA 0.002 4.640 4.640 -0.003 0.000 0.246 20 D C 0.186 176.650 176.300 0.274 0.000 1.275 20 D CA -0.263 53.866 54.000 0.215 0.000 0.979 20 D CB 0.585 41.470 40.800 0.141 0.000 1.101 20 D HN 0.645 nan 8.370 nan 0.000 0.505 21 E N -1.140 119.184 120.200 0.206 0.000 2.511 21 E HA -0.050 4.298 4.350 -0.003 0.000 0.196 21 E C 0.677 177.543 176.600 0.444 0.000 1.066 21 E CA 0.329 56.896 56.400 0.279 0.000 0.871 21 E CB 0.016 29.763 29.700 0.078 0.000 0.863 21 E HN 0.523 nan 8.360 nan 0.000 0.520 22 E N 0.242 120.628 120.200 0.311 0.000 2.474 22 E HA 0.112 4.460 4.350 -0.003 0.000 0.195 22 E C 0.203 176.952 176.600 0.248 0.000 1.039 22 E CA -0.070 56.482 56.400 0.254 0.000 0.881 22 E CB 0.291 30.099 29.700 0.181 0.000 0.970 22 E HN 0.108 nan 8.360 nan 0.000 0.486 23 L N 0.647 122.063 121.223 0.323 0.000 4.089 23 L HA -0.258 4.080 4.340 -0.003 0.000 0.408 23 L C -0.756 176.407 176.870 0.489 0.000 1.184 23 L CA 0.090 55.142 54.840 0.354 0.000 0.947 23 L CB -2.203 39.910 42.059 0.089 0.000 2.066 23 L HN 0.224 nan 8.230 nan 0.000 0.851 24 N N 0.494 119.420 118.700 0.377 0.000 2.518 24 N HA 0.563 5.301 4.740 -0.003 0.000 0.283 24 N C 0.089 175.742 175.510 0.238 0.000 1.119 24 N CA -0.646 52.576 53.050 0.287 0.000 0.983 24 N CB 1.008 39.608 38.487 0.187 0.000 1.139 24 N HN 0.167 nan 8.380 nan 0.000 0.465 25 I N 2.262 122.884 120.570 0.087 0.000 2.452 25 I HA -0.037 4.131 4.170 -0.003 0.000 0.287 25 I C 1.470 177.629 176.117 0.069 0.000 1.079 25 I CA -0.296 60.950 61.300 -0.089 0.000 1.387 25 I CB 0.617 38.558 38.000 -0.099 0.000 1.404 25 I HN 0.520 nan 8.210 nan 0.000 0.522 26 V N 2.865 122.853 119.914 0.123 0.000 3.174 26 V HA 0.177 4.295 4.120 -0.003 0.000 0.254 26 V C 0.565 176.812 176.094 0.254 0.000 1.120 26 V CA 0.712 63.130 62.300 0.197 0.000 1.114 26 V CB -0.432 31.518 31.823 0.212 0.000 0.756 26 V HN 0.870 nan 8.190 nan 0.000 0.467 27 H N 0.544 119.706 119.070 0.153 0.000 3.123 27 H HA 0.587 5.141 4.556 -0.003 0.000 0.346 27 H C -1.736 173.704 175.328 0.187 0.000 1.138 27 H CA 0.446 56.577 56.048 0.138 0.000 1.273 27 H CB 2.229 32.027 29.762 0.060 0.000 1.926 27 H HN 0.474 nan 8.280 nan 0.000 0.524 28 S N 4.586 119.890 115.700 -0.661 0.000 2.556 28 S HA 0.574 5.042 4.470 -0.003 0.000 0.271 28 S C -1.347 172.816 174.600 -0.728 0.000 1.135 28 S CA -0.942 56.856 58.200 -0.669 0.000 0.858 28 S CB 2.826 65.695 63.200 -0.551 0.000 1.114 28 S HN 0.723 nan 8.310 nan 0.000 0.468 29 N N 0.498 118.878 118.700 -0.534 0.000 2.823 29 N HA 0.516 5.254 4.740 -0.003 0.000 0.251 29 N C -2.142 173.227 175.510 -0.234 0.000 1.392 29 N CA -0.432 52.451 53.050 -0.279 0.000 0.864 29 N CB 2.120 40.550 38.487 -0.094 0.000 1.481 29 N HN 1.010 nan 8.380 nan 0.000 0.508 30 N N 0.720 119.345 118.700 -0.126 0.000 2.610 30 N HA 0.514 5.252 4.740 -0.003 0.000 0.264 30 N C -1.768 173.727 175.510 -0.025 0.000 1.348 30 N CA -0.506 52.498 53.050 -0.076 0.000 0.819 30 N CB 1.844 40.291 38.487 -0.067 0.000 1.521 30 N HN 0.403 nan 8.380 nan 0.000 0.497 31 L N 1.134 122.356 121.223 -0.002 0.000 2.470 31 L HA 0.365 4.703 4.340 -0.003 0.000 0.268 31 L C -0.638 176.252 176.870 0.035 0.000 0.964 31 L CA -0.961 53.888 54.840 0.015 0.000 0.839 31 L CB 1.979 44.051 42.059 0.022 0.000 1.276 31 L HN 0.531 nan 8.230 nan 0.000 0.403 32 N N 2.224 120.928 118.700 0.007 0.000 2.415 32 N HA 0.213 4.951 4.740 -0.003 0.000 0.248 32 N C -0.686 174.834 175.510 0.016 0.000 1.271 32 N CA -0.020 53.011 53.050 -0.032 0.000 0.913 32 N CB 0.426 38.875 38.487 -0.063 0.000 1.129 32 N HN 0.552 nan 8.380 nan 0.000 0.444 33 H N -2.128 116.909 119.070 -0.055 0.000 2.865 33 H HA 0.348 4.902 4.556 -0.003 0.000 0.372 33 H C -0.792 174.510 175.328 -0.043 0.000 1.173 33 H CA -0.794 55.215 56.048 -0.066 0.000 1.147 33 H CB 1.055 30.747 29.762 -0.116 0.000 1.805 33 H HN 0.473 nan 8.280 nan 0.000 0.553 34 E N 1.209 121.452 120.200 0.071 0.000 2.376 34 E HA -0.011 4.337 4.350 -0.003 0.000 0.266 34 E C -0.592 176.072 176.600 0.106 0.000 1.009 34 E CA -0.456 55.968 56.400 0.039 0.000 0.902 34 E CB 0.579 30.310 29.700 0.052 0.000 0.972 34 E HN 0.375 nan 8.360 nan 0.000 0.439 35 Q N 3.910 123.726 119.800 0.026 0.000 2.421 35 Q HA 0.196 4.534 4.340 -0.003 0.000 0.242 35 Q C -0.931 174.972 176.000 -0.161 0.000 1.024 35 Q CA -0.053 55.755 55.803 0.007 0.000 0.891 35 Q CB 0.886 29.580 28.738 -0.072 0.000 1.222 35 Q HN 0.304 nan 8.270 nan 0.000 0.483 36 K N 1.613 121.951 120.400 -0.103 0.000 2.262 36 K HA 0.374 4.692 4.320 -0.003 0.000 0.282 36 K C -0.571 175.918 176.600 -0.184 0.000 1.066 36 K CA -0.233 56.001 56.287 -0.089 0.000 0.901 36 K CB 0.833 33.340 32.500 0.011 0.000 1.089 36 K HN 0.508 nan 8.250 nan 0.000 0.476 37 C N 4.595 123.796 119.300 -0.165 0.000 3.169 37 C HA 0.131 4.589 4.460 -0.003 0.000 0.232 37 C C 1.259 176.232 174.990 -0.027 0.000 1.316 37 C CA -0.667 58.285 59.018 -0.110 0.000 1.545 37 C CB -0.988 26.639 27.740 -0.188 0.000 1.785 37 C HN 0.911 nan 8.230 nan 0.000 0.454 38 L N 1.551 122.783 121.223 0.014 0.000 2.217 38 L HA 0.147 4.485 4.340 -0.003 0.000 0.211 38 L C 0.695 177.475 176.870 -0.151 0.000 1.107 38 L CA 2.031 56.840 54.840 -0.053 0.000 0.783 38 L CB -0.105 41.932 42.059 -0.036 0.000 0.919 38 L HN 0.488 nan 8.230 nan 0.000 0.442 39 K N -1.065 119.221 120.400 -0.189 0.000 2.512 39 K HA 0.457 4.774 4.320 -0.003 0.000 0.263 39 K C -2.595 173.949 176.600 -0.093 0.000 0.966 39 K CA -2.033 54.073 56.287 -0.302 0.000 0.851 39 K CB 1.244 33.247 32.500 -0.829 0.000 1.395 39 K HN -0.346 nan 8.250 nan 0.000 0.440 40 P HA 0.005 nan 4.420 nan 0.000 0.263 40 P C 0.519 177.921 177.300 0.170 0.000 1.195 40 P CA 0.998 64.140 63.100 0.071 0.000 0.762 40 P CB 0.462 32.194 31.700 0.054 0.000 0.799 41 G N 0.975 109.899 108.800 0.207 0.000 2.217 41 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.246 41 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.246 41 G C -0.445 174.646 174.900 0.318 0.000 0.990 41 G CA -0.624 44.620 45.100 0.239 0.000 0.627 41 G HN 0.351 nan 8.290 nan 0.000 0.522 42 W N 0.209 121.508 121.300 -0.003 0.000 2.376 42 W HA 0.779 5.437 4.660 -0.003 0.000 0.322 42 W C -0.012 176.523 176.519 0.026 0.000 1.160 42 W CA -0.883 56.447 57.345 -0.025 0.000 1.218 42 W CB 0.482 29.918 29.460 -0.040 0.000 1.205 42 W HN 0.134 nan 8.180 nan 0.000 0.559 43 Y N 2.255 122.564 120.300 0.016 0.000 2.298 43 Y HA 0.287 4.835 4.550 -0.003 0.000 0.322 43 Y C -0.451 175.356 175.900 -0.154 0.000 1.138 43 Y CA -0.680 57.379 58.100 -0.068 0.000 1.127 43 Y CB 1.128 39.501 38.460 -0.144 0.000 1.178 43 Y HN 0.447 nan 8.280 nan 0.000 0.428 44 E N 3.483 123.743 120.200 0.099 0.000 2.369 44 E HA 0.441 4.789 4.350 -0.003 0.000 0.270 44 E C -1.576 175.054 176.600 0.050 0.000 0.909 44 E CA -1.146 55.264 56.400 0.017 0.000 0.775 44 E CB 2.790 32.507 29.700 0.030 0.000 1.270 44 E HN 0.620 nan 8.360 nan 0.000 0.445 45 H N -0.275 118.861 119.070 0.110 0.000 2.747 45 H HA 0.195 4.749 4.556 -0.004 0.000 0.371 45 H C -1.142 174.184 175.328 -0.002 0.000 1.161 45 H CA -1.084 55.031 56.048 0.111 0.000 1.167 45 H CB 1.843 31.689 29.762 0.140 0.000 1.732 45 H HN 0.337 nan 8.280 nan 0.000 0.544 46 D N 2.998 123.481 120.400 0.138 0.000 2.339 46 D HA 0.054 4.691 4.640 -0.003 0.000 0.241 46 D C -1.701 174.586 176.300 -0.021 0.000 1.183 46 D CA -2.363 51.648 54.000 0.019 0.000 0.859 46 D CB 1.416 42.234 40.800 0.030 0.000 1.067 46 D HN 0.292 nan 8.370 nan 0.000 0.484 47 P HA -0.072 nan 4.420 nan 0.000 0.218 47 P C 1.719 179.126 177.300 0.178 0.000 1.149 47 P CA 0.753 63.769 63.100 -0.141 0.000 0.817 47 P CB 0.443 31.729 31.700 -0.690 0.000 0.785 48 I N -0.057 120.589 120.570 0.127 0.000 2.353 48 I HA -0.167 4.001 4.170 -0.003 0.000 0.248 48 I C 2.684 178.824 176.117 0.038 0.000 1.119 48 I CA 1.190 62.572 61.300 0.136 0.000 1.417 48 I CB -0.619 37.442 38.000 0.102 0.000 1.078 48 I HN 0.021 nan 8.210 nan 0.000 0.421 49 E N 1.930 122.139 120.200 0.014 0.000 2.058 49 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 49 E C 2.338 178.901 176.600 -0.062 0.000 0.997 49 E CA 1.588 57.982 56.400 -0.010 0.000 0.801 49 E CB -0.054 29.656 29.700 0.016 0.000 0.746 49 E HN 0.438 nan 8.360 nan 0.000 0.450 50 I N 0.514 121.017 120.570 -0.112 0.000 2.118 50 I HA -0.334 3.834 4.170 -0.003 0.000 0.241 50 I C 2.633 178.641 176.117 -0.181 0.000 1.070 50 I CA 1.058 62.240 61.300 -0.197 0.000 1.327 50 I CB -0.307 37.554 38.000 -0.231 0.000 1.034 50 I HN 0.301 nan 8.210 nan 0.000 0.405 51 M N -0.105 119.393 119.600 -0.170 0.000 2.117 51 M HA -0.148 4.330 4.480 -0.003 0.000 0.262 51 M C 2.474 178.446 176.300 -0.547 0.000 1.065 51 M CA 1.904 56.914 55.300 -0.482 0.000 1.114 51 M CB -1.602 30.679 32.600 -0.531 0.000 1.361 51 M HN 0.235 nan 8.290 nan 0.000 0.408 52 T N 1.235 115.648 114.554 -0.235 0.000 2.684 52 T HA -0.136 4.212 4.350 -0.003 0.000 0.267 52 T C 1.661 176.321 174.700 -0.067 0.000 1.036 52 T CA 1.549 63.592 62.100 -0.095 0.000 1.148 52 T CB -0.329 68.519 68.868 -0.034 0.000 0.863 52 T HN 0.298 nan 8.240 nan 0.000 0.436 53 N N 1.210 119.861 118.700 -0.083 0.000 2.069 53 N HA -0.060 4.678 4.740 -0.003 0.000 0.191 53 N C 1.717 177.188 175.510 -0.065 0.000 1.031 53 N CA 0.725 53.746 53.050 -0.047 0.000 0.852 53 N CB -0.774 37.694 38.487 -0.031 0.000 1.018 53 N HN 0.215 nan 8.380 nan 0.000 0.423 54 L N 0.166 121.293 121.223 -0.160 0.000 2.012 54 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 54 L C 1.741 178.563 176.870 -0.080 0.000 1.073 54 L CA 1.665 56.398 54.840 -0.178 0.000 0.748 54 L CB -0.912 40.957 42.059 -0.317 0.000 0.891 54 L HN 0.116 nan 8.230 nan 0.000 0.431 55 Y N 0.000 120.249 120.300 -0.086 0.000 2.200 55 Y HA -0.142 4.406 4.550 -0.003 0.000 0.290 55 Y C 2.608 178.500 175.900 -0.013 0.000 1.137 55 Y CA 1.138 59.197 58.100 -0.068 0.000 1.163 55 Y CB -1.080 37.336 38.460 -0.074 0.000 0.988 55 Y HN 0.328 nan 8.280 nan 0.000 0.518 56 N N 0.144 118.936 118.700 0.154 0.000 2.120 56 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 56 N C 1.972 177.546 175.510 0.108 0.000 1.024 56 N CA 1.115 54.230 53.050 0.109 0.000 0.852 56 N CB -0.630 37.902 38.487 0.074 0.000 1.003 56 N HN 0.323 nan 8.380 nan 0.000 0.424 57 L N 0.425 121.702 121.223 0.091 0.000 2.046 57 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 57 L C 2.392 179.384 176.870 0.203 0.000 1.077 57 L CA 0.956 55.868 54.840 0.120 0.000 0.747 57 L CB -0.282 41.814 42.059 0.061 0.000 0.896 57 L HN 0.140 nan 8.230 nan 0.000 0.432 58 M N -0.610 119.084 119.600 0.157 0.000 2.117 58 M HA -0.193 4.284 4.480 -0.003 0.000 0.262 58 M C 1.980 178.505 176.300 0.376 0.000 1.065 58 M CA 1.576 57.004 55.300 0.213 0.000 1.114 58 M CB -0.438 32.063 32.600 -0.164 0.000 1.361 58 M HN 0.273 nan 8.290 nan 0.000 0.408 59 N N 0.141 118.998 118.700 0.261 0.000 2.216 59 N HA -0.160 4.578 4.740 -0.003 0.000 0.183 59 N C 1.550 177.144 175.510 0.141 0.000 1.017 59 N CA 1.142 54.331 53.050 0.233 0.000 0.861 59 N CB -0.396 38.186 38.487 0.159 0.000 0.986 59 N HN 0.474 nan 8.380 nan 0.000 0.428 60 E N 0.513 120.785 120.200 0.120 0.000 2.077 60 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 60 E C 1.916 178.495 176.600 -0.034 0.000 0.989 60 E CA 1.240 57.673 56.400 0.055 0.000 0.800 60 E CB -0.260 29.493 29.700 0.089 0.000 0.746 60 E HN 0.326 nan 8.360 nan 0.000 0.452 61 G N 1.333 110.170 108.800 0.061 0.000 2.418 61 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 61 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 61 G C 1.538 176.119 174.900 -0.532 0.000 1.158 61 G CA 0.848 45.805 45.100 -0.237 0.000 0.771 61 G HN 0.344 nan 8.290 nan 0.000 0.545 62 I N 0.546 120.995 120.570 -0.201 0.000 2.315 62 I HA 0.019 4.187 4.170 -0.003 0.000 0.248 62 I C 2.506 178.496 176.117 -0.212 0.000 1.117 62 I CA 1.335 62.489 61.300 -0.244 0.000 1.404 62 I CB -0.261 37.643 38.000 -0.161 0.000 1.071 62 I HN 0.128 nan 8.210 nan 0.000 0.419 63 K N -0.126 120.185 120.400 -0.149 0.000 2.026 63 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 63 K C 2.057 178.557 176.600 -0.167 0.000 1.048 63 K CA 1.975 58.187 56.287 -0.125 0.000 0.929 63 K CB -0.165 32.290 32.500 -0.075 0.000 0.713 63 K HN 0.248 nan 8.250 nan 0.000 0.439 64 V N 1.816 121.576 119.914 -0.257 0.000 2.343 64 V HA -0.262 3.855 4.120 -0.003 0.000 0.247 64 V C 2.337 178.289 176.094 -0.237 0.000 1.051 64 V CA 1.622 63.753 62.300 -0.282 0.000 1.036 64 V CB -0.328 31.194 31.823 -0.501 0.000 0.654 64 V HN 0.330 nan 8.190 nan 0.000 0.451 65 L N -0.753 120.301 121.223 -0.282 0.000 2.056 65 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 65 L C 2.558 179.434 176.870 0.010 0.000 1.078 65 L CA 1.625 56.409 54.840 -0.093 0.000 0.749 65 L CB -0.518 41.414 42.059 -0.212 0.000 0.901 65 L HN 0.260 nan 8.230 nan 0.000 0.433 66 K N -0.286 120.068 120.400 -0.077 0.000 2.155 66 K HA -0.134 4.184 4.320 -0.003 0.000 0.203 66 K C 1.558 178.129 176.600 -0.049 0.000 1.052 66 K CA 1.126 57.386 56.287 -0.045 0.000 0.948 66 K CB -0.010 32.446 32.500 -0.072 0.000 0.728 66 K HN 0.245 nan 8.250 nan 0.000 0.448 67 D N 0.523 120.875 120.400 -0.080 0.000 2.224 67 D HA -0.130 4.508 4.640 -0.003 0.000 0.205 67 D C 1.664 177.893 176.300 -0.118 0.000 0.965 67 D CA 1.102 55.051 54.000 -0.086 0.000 0.852 67 D CB 0.138 40.886 40.800 -0.088 0.000 0.947 67 D HN 0.138 nan 8.370 nan 0.000 0.494 68 K N -1.048 119.248 120.400 -0.172 0.000 2.166 68 K HA -0.028 4.290 4.320 -0.003 0.000 0.201 68 K C -0.095 176.230 176.600 -0.460 0.000 1.052 68 K CA 0.462 56.534 56.287 -0.358 0.000 0.969 68 K CB 0.265 32.453 32.500 -0.520 0.000 0.761 68 K HN -0.009 nan 8.250 nan 0.000 0.459 69 Y N -0.428 119.840 120.300 -0.054 0.000 2.487 69 Y HA 0.191 4.739 4.550 -0.003 0.000 0.337 69 Y C 1.461 177.336 175.900 -0.042 0.000 1.076 69 Y CA -0.696 57.379 58.100 -0.042 0.000 1.115 69 Y CB 1.825 40.260 38.460 -0.042 0.000 1.235 69 Y HN -0.196 nan 8.280 nan 0.000 0.468 70 T N 0.503 115.137 114.554 0.134 0.000 2.821 70 T HA -0.039 4.309 4.350 -0.003 0.000 0.267 70 T C 0.079 174.803 174.700 0.039 0.000 1.046 70 T CA 1.640 63.775 62.100 0.058 0.000 1.139 70 T CB -0.203 68.692 68.868 0.046 0.000 0.871 70 T HN 0.662 nan 8.240 nan 0.000 0.454 71 S N -0.667 115.062 115.700 0.049 0.000 2.552 71 S HA 0.612 5.080 4.470 -0.003 0.000 0.272 71 S C -1.494 173.104 174.600 -0.003 0.000 1.150 71 S CA -1.019 57.186 58.200 0.009 0.000 0.849 71 S CB 1.946 65.142 63.200 -0.006 0.000 1.113 71 S HN -0.062 nan 8.310 nan 0.000 0.458 72 V N 2.270 122.162 119.914 -0.036 0.000 2.588 72 V HA 0.567 4.685 4.120 -0.003 0.000 0.304 72 V C -0.786 175.265 176.094 -0.071 0.000 1.042 72 V CA -0.608 61.649 62.300 -0.073 0.000 0.877 72 V CB 1.504 33.276 31.823 -0.086 0.000 0.996 72 V HN 0.912 nan 8.190 nan 0.000 0.425 73 I N 5.386 125.917 120.570 -0.065 0.000 2.355 73 I HA 0.410 4.578 4.170 -0.003 0.000 0.288 73 I C -0.469 175.636 176.117 -0.021 0.000 0.999 73 I CA -0.490 60.782 61.300 -0.047 0.000 1.163 73 I CB 1.588 39.562 38.000 -0.042 0.000 1.316 73 I HN 0.364 nan 8.210 nan 0.000 0.454 74 I N 7.196 127.760 120.570 -0.010 0.000 2.308 74 I HA 0.142 4.310 4.170 -0.003 0.000 0.293 74 I C 1.249 177.392 176.117 0.044 0.000 1.078 74 I CA -0.197 61.138 61.300 0.058 0.000 1.292 74 I CB 0.728 38.782 38.000 0.090 0.000 1.423 74 I HN 0.614 nan 8.210 nan 0.000 0.493 75 K N 4.570 124.991 120.400 0.034 0.000 2.167 75 K HA 0.049 4.367 4.320 -0.003 0.000 0.203 75 K C 0.506 177.112 176.600 0.011 0.000 1.052 75 K CA 0.742 57.027 56.287 -0.003 0.000 0.956 75 K CB 0.131 32.602 32.500 -0.048 0.000 0.735 75 K HN 0.890 nan 8.250 nan 0.000 0.451 76 C N -2.281 117.045 119.300 0.043 0.000 3.216 76 C HA 0.596 5.053 4.460 -0.003 0.000 0.346 76 C C -1.174 173.860 174.990 0.074 0.000 1.384 76 C CA -1.593 57.454 59.018 0.049 0.000 1.208 76 C CB 0.673 28.420 27.740 0.012 0.000 1.483 76 C HN 0.091 nan 8.230 nan 0.000 0.453 77 I N 1.447 122.055 120.570 0.064 0.000 2.499 77 I HA 0.645 4.813 4.170 -0.003 0.000 0.288 77 I C 0.519 176.642 176.117 0.010 0.000 1.048 77 I CA -0.166 61.160 61.300 0.044 0.000 1.062 77 I CB 2.041 40.068 38.000 0.046 0.000 1.238 77 I HN 1.098 nan 8.210 nan 0.000 0.426 78 G N 6.654 115.446 108.800 -0.012 0.000 2.388 78 G HA2 0.802 4.760 3.960 -0.003 0.000 0.330 78 G HA3 0.802 4.760 3.960 -0.003 0.000 0.330 78 G C -0.892 173.963 174.900 -0.074 0.000 1.142 78 G CA -0.449 44.618 45.100 -0.054 0.000 0.908 78 G HN 0.458 nan 8.290 nan 0.000 0.473 79 I N 0.760 121.254 120.570 -0.127 0.000 2.465 79 I HA 0.495 4.663 4.170 -0.003 0.000 0.291 79 I C -0.091 175.953 176.117 -0.121 0.000 1.014 79 I CA -0.531 60.697 61.300 -0.121 0.000 1.093 79 I CB 2.641 40.548 38.000 -0.155 0.000 1.267 79 I HN 0.479 nan 8.210 nan 0.000 0.431 80 T N 5.563 120.072 114.554 -0.076 0.000 2.883 80 T HA 0.573 4.921 4.350 -0.003 0.000 0.301 80 T C -1.708 172.969 174.700 -0.039 0.000 1.158 80 T CA -0.673 61.384 62.100 -0.070 0.000 1.007 80 T CB 1.529 70.354 68.868 -0.072 0.000 1.186 80 T HN 0.843 nan 8.240 nan 0.000 0.499 81 N N 1.756 120.427 118.700 -0.048 0.000 2.598 81 N HA 0.196 4.934 4.740 -0.003 0.000 0.263 81 N C -1.289 174.196 175.510 -0.042 0.000 1.254 81 N CA -0.866 52.173 53.050 -0.019 0.000 0.863 81 N CB 1.413 39.899 38.487 -0.002 0.000 1.586 81 N HN 0.813 nan 8.380 nan 0.000 0.491 82 Q N 0.896 120.703 119.800 0.013 0.000 2.269 82 Q HA 0.125 4.463 4.340 -0.003 0.000 0.300 82 Q C -0.388 175.582 176.000 -0.050 0.000 1.070 82 Q CA 0.256 56.057 55.803 -0.004 0.000 0.957 82 Q CB 0.658 29.533 28.738 0.228 0.000 1.131 82 Q HN 0.389 nan 8.270 nan 0.000 0.377 83 R N 1.965 122.331 120.500 -0.224 0.000 2.546 83 R HA 0.125 4.463 4.340 -0.003 0.000 0.266 83 R C 0.087 176.293 176.300 -0.157 0.000 1.086 83 R CA -0.282 55.678 56.100 -0.234 0.000 1.160 83 R CB 0.470 30.547 30.300 -0.372 0.000 1.138 83 R HN 0.916 nan 8.270 nan 0.000 0.567 84 E N -1.599 118.484 120.200 -0.195 0.000 5.086 84 E HA -0.232 4.116 4.350 -0.003 0.000 0.187 84 E C -0.415 176.198 176.600 0.021 0.000 1.056 84 E CA 2.159 58.470 56.400 -0.148 0.000 2.105 84 E CB -1.374 28.235 29.700 -0.152 0.000 1.787 84 E HN 0.663 nan 8.360 nan 0.000 0.445 85 T N 1.197 115.824 114.554 0.122 0.000 2.933 85 T HA 0.290 4.638 4.350 -0.003 0.000 0.306 85 T C -0.008 174.727 174.700 0.059 0.000 1.045 85 T CA 0.674 62.844 62.100 0.116 0.000 1.143 85 T CB 1.007 69.986 68.868 0.185 0.000 1.003 85 T HN 0.172 nan 8.240 nan 0.000 0.540 86 V N 4.704 124.634 119.914 0.028 0.000 2.789 86 V HA 0.722 4.840 4.120 -0.003 0.000 0.311 86 V C -1.101 174.998 176.094 0.009 0.000 1.073 86 V CA -0.893 61.418 62.300 0.018 0.000 0.921 86 V CB 1.753 33.567 31.823 -0.016 0.000 1.009 86 V HN 0.812 nan 8.190 nan 0.000 0.426 87 I N 6.250 126.844 120.570 0.040 0.000 2.608 87 I HA 0.557 4.725 4.170 -0.003 0.000 0.295 87 I C -0.802 175.380 176.117 0.108 0.000 1.049 87 I CA -0.524 60.795 61.300 0.033 0.000 1.063 87 I CB 2.197 40.093 38.000 -0.174 0.000 1.248 87 I HN 0.409 nan 8.210 nan 0.000 0.424 88 I N 4.540 125.149 120.570 0.064 0.000 2.406 88 I HA 0.435 4.603 4.170 -0.003 0.000 0.290 88 I C -1.134 175.045 176.117 0.103 0.000 0.999 88 I CA -0.447 60.830 61.300 -0.037 0.000 1.124 88 I CB 1.218 39.171 38.000 -0.079 0.000 1.289 88 I HN 0.643 nan 8.210 nan 0.000 0.441 89 W N 3.960 125.184 121.300 -0.126 0.000 2.975 89 W HA 0.609 5.267 4.660 -0.003 0.000 0.342 89 W C -1.065 175.421 176.519 -0.055 0.000 1.168 89 W CA -1.109 56.183 57.345 -0.089 0.000 1.141 89 W CB 0.391 29.807 29.460 -0.074 0.000 1.445 89 W HN 0.327 nan 8.180 nan 0.000 0.560 90 D N 1.394 121.955 120.400 0.270 0.000 2.348 90 D HA 0.100 4.737 4.640 -0.003 0.000 0.253 90 D C 1.420 177.879 176.300 0.266 0.000 1.161 90 D CA -0.026 54.079 54.000 0.176 0.000 0.876 90 D CB 1.328 42.238 40.800 0.184 0.000 1.160 90 D HN 0.558 nan 8.370 nan 0.000 0.459 91 R N 3.857 124.441 120.500 0.141 0.000 2.073 91 R HA -0.118 4.220 4.340 -0.003 0.000 0.234 91 R C 1.600 178.130 176.300 0.383 0.000 1.134 91 R CA 1.035 57.275 56.100 0.234 0.000 0.952 91 R CB -0.049 30.318 30.300 0.112 0.000 0.850 91 R HN 0.545 nan 8.270 nan 0.000 0.433 92 I N 0.858 121.572 120.570 0.240 0.000 2.202 92 I HA -0.182 3.986 4.170 -0.003 0.000 0.242 92 I C 2.422 178.675 176.117 0.226 0.000 1.091 92 I CA 1.978 63.398 61.300 0.201 0.000 1.368 92 I CB -1.370 36.705 38.000 0.125 0.000 1.058 92 I HN 0.409 nan 8.210 nan 0.000 0.410 93 T N -2.234 112.461 114.554 0.236 0.000 3.067 93 T HA 0.214 4.562 4.350 -0.003 0.000 0.257 93 T C 1.658 176.539 174.700 0.302 0.000 1.105 93 T CA 0.747 62.980 62.100 0.222 0.000 1.104 93 T CB 0.150 69.123 68.868 0.175 0.000 0.925 93 T HN 0.470 nan 8.240 nan 0.000 0.498 94 G N 1.632 110.705 108.800 0.456 0.000 2.184 94 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.264 94 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.264 94 G C 0.008 175.141 174.900 0.388 0.000 0.975 94 G CA 0.411 45.825 45.100 0.523 0.000 0.642 94 G HN 0.869 nan 8.290 nan 0.000 0.536 95 K N 1.362 121.951 120.400 0.316 0.000 2.383 95 K HA 0.415 4.733 4.320 -0.003 0.000 0.286 95 K C -2.194 174.550 176.600 0.240 0.000 1.051 95 K CA -1.646 54.788 56.287 0.245 0.000 0.974 95 K CB 0.664 33.270 32.500 0.178 0.000 0.968 95 K HN 0.041 nan 8.250 nan 0.000 0.475 96 P HA -0.043 nan 4.420 nan 0.000 0.268 96 P C -0.112 177.247 177.300 0.097 0.000 1.205 96 P CA 0.164 63.303 63.100 0.064 0.000 0.771 96 P CB 0.559 32.194 31.700 -0.108 0.000 0.858 97 L N 1.399 122.693 121.223 0.117 0.000 2.567 97 L HA 0.215 4.553 4.340 -0.003 0.000 0.225 97 L C 0.216 177.206 176.870 0.200 0.000 1.119 97 L CA 0.487 55.404 54.840 0.128 0.000 0.871 97 L CB -0.254 41.867 42.059 0.103 0.000 1.036 97 L HN 0.433 nan 8.230 nan 0.000 0.459 98 Y N -0.893 119.415 120.300 0.013 0.000 2.687 98 Y HA 0.216 4.764 4.550 -0.003 0.000 0.338 98 Y C -0.388 175.496 175.900 -0.026 0.000 1.189 98 Y CA -1.568 56.544 58.100 0.019 0.000 1.097 98 Y CB 0.929 39.415 38.460 0.043 0.000 1.342 98 Y HN -0.072 nan 8.280 nan 0.000 0.461 99 N N 1.408 119.829 118.700 -0.465 0.000 2.273 99 N HA 0.348 5.086 4.740 -0.003 0.000 0.227 99 N C -0.656 174.834 175.510 -0.032 0.000 1.292 99 N CA 0.442 53.336 53.050 -0.259 0.000 0.875 99 N CB 0.383 38.676 38.487 -0.324 0.000 1.105 99 N HN 0.676 nan 8.380 nan 0.000 0.434 100 A N 1.424 124.202 122.820 -0.070 0.000 2.477 100 A HA 0.218 4.535 4.320 -0.003 0.000 0.246 100 A C 0.056 177.638 177.584 -0.004 0.000 1.078 100 A CA 0.035 52.049 52.037 -0.039 0.000 0.770 100 A CB -0.124 18.853 19.000 -0.037 0.000 1.011 100 A HN 0.529 nan 8.150 nan 0.000 0.494 101 I N 3.321 123.890 120.570 -0.003 0.000 2.321 101 I HA 0.228 4.396 4.170 -0.003 0.000 0.291 101 I C -0.124 175.948 176.117 -0.075 0.000 0.998 101 I CA -0.590 60.675 61.300 -0.059 0.000 1.227 101 I CB 1.494 39.425 38.000 -0.114 0.000 1.368 101 I HN 0.330 nan 8.210 nan 0.000 0.466 102 V N 6.149 125.978 119.914 -0.142 0.000 2.953 102 V HA 0.038 4.156 4.120 -0.003 0.000 0.304 102 V C 1.166 177.191 176.094 -0.115 0.000 1.073 102 V CA -0.400 61.764 62.300 -0.227 0.000 1.064 102 V CB 1.234 32.705 31.823 -0.587 0.000 1.047 102 V HN 0.945 nan 8.190 nan 0.000 0.478 103 W N 2.149 123.426 121.300 -0.038 0.000 2.331 103 W HA -0.152 4.506 4.660 -0.003 0.000 0.291 103 W C 1.148 177.795 176.519 0.214 0.000 1.214 103 W CA 0.865 58.297 57.345 0.145 0.000 1.228 103 W CB -0.791 28.801 29.460 0.220 0.000 1.135 103 W HN 0.470 nan 8.180 nan 0.000 0.537 104 L N 1.098 121.903 121.223 -0.698 0.000 2.465 104 L HA -0.014 4.324 4.340 -0.003 0.000 0.224 104 L C 1.319 178.088 176.870 -0.169 0.000 1.145 104 L CA 0.720 55.169 54.840 -0.652 0.000 0.834 104 L CB -0.919 40.316 42.059 -1.374 0.000 0.944 104 L HN -0.150 nan 8.230 nan 0.000 0.451 105 D N 0.717 121.049 120.400 -0.114 0.000 2.455 105 D HA -0.054 4.584 4.640 -0.003 0.000 0.241 105 D C 0.660 176.966 176.300 0.009 0.000 1.138 105 D CA 0.645 54.631 54.000 -0.023 0.000 0.877 105 D CB 1.262 41.988 40.800 -0.124 0.000 1.187 105 D HN 0.096 nan 8.370 nan 0.000 0.451 106 T N 0.337 114.895 114.554 0.007 0.000 3.231 106 T HA 0.099 4.447 4.350 -0.003 0.000 0.292 106 T C 1.472 176.150 174.700 -0.036 0.000 1.001 106 T CA -0.594 61.509 62.100 0.006 0.000 0.920 106 T CB 0.006 68.905 68.868 0.051 0.000 1.140 106 T HN 0.550 nan 8.240 nan 0.000 0.525 107 R N 1.496 121.907 120.500 -0.149 0.000 2.241 107 R HA 0.011 4.349 4.340 -0.003 0.000 0.224 107 R C 1.641 177.865 176.300 -0.127 0.000 1.101 107 R CA 1.514 57.508 56.100 -0.178 0.000 0.995 107 R CB -0.900 29.015 30.300 -0.642 0.000 0.870 107 R HN 0.465 nan 8.270 nan 0.000 0.463 108 V N -1.489 118.344 119.914 -0.135 0.000 3.577 108 V HA 0.068 4.186 4.120 -0.003 0.000 0.294 108 V C 1.827 177.867 176.094 -0.090 0.000 1.317 108 V CA 0.714 62.983 62.300 -0.053 0.000 1.169 108 V CB 0.018 31.830 31.823 -0.017 0.000 1.011 108 V HN 0.376 nan 8.190 nan 0.000 0.426 109 E N 1.745 121.910 120.200 -0.059 0.000 2.065 109 E HA -0.376 3.972 4.350 -0.003 0.000 0.201 109 E C 2.094 178.667 176.600 -0.045 0.000 1.016 109 E CA 2.408 58.773 56.400 -0.059 0.000 0.818 109 E CB -0.156 29.539 29.700 -0.010 0.000 0.749 109 E HN 0.891 nan 8.360 nan 0.000 0.453 110 E N 0.127 120.336 120.200 0.014 0.000 2.106 110 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 110 E C 2.367 179.000 176.600 0.054 0.000 0.984 110 E CA 0.784 57.211 56.400 0.045 0.000 0.806 110 E CB -0.122 29.628 29.700 0.083 0.000 0.750 110 E HN 0.362 nan 8.360 nan 0.000 0.458 111 L N 0.465 121.719 121.223 0.051 0.000 2.046 111 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 111 L C 2.556 179.404 176.870 -0.035 0.000 1.077 111 L CA 0.793 55.680 54.840 0.077 0.000 0.747 111 L CB -0.276 41.851 42.059 0.112 0.000 0.896 111 L HN 0.128 nan 8.230 nan 0.000 0.432 112 V N -0.552 119.127 119.914 -0.392 0.000 2.332 112 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 112 V C 2.538 178.574 176.094 -0.096 0.000 1.055 112 V CA 2.386 64.322 62.300 -0.606 0.000 1.038 112 V CB -0.775 30.662 31.823 -0.643 0.000 0.651 112 V HN 0.501 nan 8.190 nan 0.000 0.450 113 T N -0.635 113.906 114.554 -0.023 0.000 2.684 113 T HA -0.259 4.089 4.350 -0.003 0.000 0.267 113 T C 1.882 176.653 174.700 0.119 0.000 1.036 113 T CA 1.858 63.990 62.100 0.053 0.000 1.148 113 T CB -0.252 68.638 68.868 0.036 0.000 0.863 113 T HN 0.636 nan 8.240 nan 0.000 0.436 114 E N -0.132 120.166 120.200 0.163 0.000 2.077 114 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 114 E C 1.742 178.500 176.600 0.263 0.000 0.989 114 E CA 1.089 57.614 56.400 0.208 0.000 0.800 114 E CB -0.145 29.720 29.700 0.275 0.000 0.746 114 E HN 0.440 nan 8.360 nan 0.000 0.452 115 F N 0.732 120.738 119.950 0.094 0.000 2.325 115 F HA -0.010 4.515 4.527 -0.003 0.000 0.299 115 F C 2.580 178.598 175.800 0.364 0.000 1.090 115 F CA 0.708 58.800 58.000 0.153 0.000 1.392 115 F CB -0.177 38.820 39.000 -0.005 0.000 1.053 115 F HN -0.030 nan 8.300 nan 0.000 0.521 116 S N -0.244 115.751 115.700 0.491 0.000 2.447 116 S HA -0.081 4.387 4.470 -0.003 0.000 0.233 116 S C 2.287 177.002 174.600 0.192 0.000 1.006 116 S CA 0.833 59.279 58.200 0.410 0.000 0.957 116 S CB -0.380 62.975 63.200 0.259 0.000 0.773 116 S HN 0.347 nan 8.310 nan 0.000 0.507 117 A N 1.733 124.627 122.820 0.123 0.000 1.878 117 A HA 0.082 4.400 4.320 -0.003 0.000 0.213 117 A C 1.984 179.529 177.584 -0.066 0.000 1.192 117 A CA 1.096 53.145 52.037 0.020 0.000 0.619 117 A CB -0.386 18.616 19.000 0.003 0.000 0.837 117 A HN 0.395 nan 8.150 nan 0.000 0.446 118 K N -2.022 118.283 120.400 -0.159 0.000 2.097 118 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 118 K C -0.492 175.716 176.600 -0.653 0.000 1.049 118 K CA 0.949 56.931 56.287 -0.507 0.000 0.933 118 K CB -0.129 31.882 32.500 -0.814 0.000 0.717 118 K HN 0.505 nan 8.250 nan 0.000 0.442 119 Y N -0.514 119.818 120.300 0.052 0.000 2.633 119 Y HA 0.320 4.868 4.550 -0.004 0.000 0.339 119 Y C -0.505 175.418 175.900 0.038 0.000 1.045 119 Y CA -1.551 56.592 58.100 0.072 0.000 1.098 119 Y CB 1.033 39.608 38.460 0.191 0.000 1.296 119 Y HN -0.154 nan 8.280 nan 0.000 0.494 120 N N 1.765 120.547 118.700 0.135 0.000 2.439 120 N HA 0.103 4.841 4.740 -0.003 0.000 0.249 120 N C 0.355 175.801 175.510 -0.105 0.000 1.003 120 N CA -0.102 52.947 53.050 -0.002 0.000 0.942 120 N CB 0.784 39.262 38.487 -0.015 0.000 1.115 120 N HN 0.658 nan 8.380 nan 0.000 0.505 121 N N 1.833 120.413 118.700 -0.201 0.000 2.184 121 N HA -0.215 4.523 4.740 -0.003 0.000 0.190 121 N C 1.302 176.726 175.510 -0.145 0.000 1.011 121 N CA 0.736 53.580 53.050 -0.343 0.000 0.867 121 N CB 0.005 38.126 38.487 -0.611 0.000 0.993 121 N HN 0.626 nan 8.380 nan 0.000 0.433 122 N N 0.873 119.515 118.700 -0.096 0.000 2.120 122 N HA -0.152 4.586 4.740 -0.003 0.000 0.188 122 N C 0.544 176.018 175.510 -0.061 0.000 1.024 122 N CA 1.052 54.103 53.050 0.002 0.000 0.852 122 N CB 0.080 38.549 38.487 -0.030 0.000 1.003 122 N HN 0.167 nan 8.380 nan 0.000 0.424 123 D N 1.059 121.410 120.400 -0.081 0.000 2.117 123 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 123 D C 2.109 178.349 176.300 -0.100 0.000 0.987 123 D CA 0.568 54.518 54.000 -0.085 0.000 0.829 123 D CB -0.197 40.569 40.800 -0.057 0.000 0.961 123 D HN 0.322 nan 8.370 nan 0.000 0.460 124 I N 1.171 121.649 120.570 -0.154 0.000 2.208 124 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 124 I C 2.483 178.559 176.117 -0.068 0.000 1.097 124 I CA 1.073 62.266 61.300 -0.178 0.000 1.363 124 I CB -1.295 36.406 38.000 -0.499 0.000 1.051 124 I HN 0.133 nan 8.210 nan 0.000 0.413 125 Q N 1.013 120.790 119.800 -0.038 0.000 2.050 125 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 125 Q C 2.169 178.120 176.000 -0.081 0.000 0.980 125 Q CA 1.480 57.254 55.803 -0.048 0.000 0.840 125 Q CB 0.121 28.805 28.738 -0.090 0.000 0.898 125 Q HN 0.338 nan 8.270 nan 0.000 0.424 126 K N 0.620 120.882 120.400 -0.231 0.000 2.097 126 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 126 K C 2.042 178.633 176.600 -0.016 0.000 1.049 126 K CA 1.240 57.309 56.287 -0.363 0.000 0.933 126 K CB -0.172 32.126 32.500 -0.336 0.000 0.717 126 K HN 0.041 nan 8.250 nan 0.000 0.442 127 K N 0.882 121.286 120.400 0.006 0.000 2.031 127 K HA -0.080 4.238 4.320 -0.003 0.000 0.205 127 K C 1.867 178.538 176.600 0.117 0.000 1.049 127 K CA 2.062 58.386 56.287 0.061 0.000 0.939 127 K CB -0.358 32.165 32.500 0.039 0.000 0.717 127 K HN 0.256 nan 8.250 nan 0.000 0.438 128 T N -4.990 109.639 114.554 0.125 0.000 2.985 128 T HA 0.299 4.647 4.350 -0.003 0.000 0.254 128 T C 1.280 176.083 174.700 0.172 0.000 1.021 128 T CA 0.487 62.681 62.100 0.158 0.000 0.957 128 T CB 0.512 69.486 68.868 0.176 0.000 1.047 128 T HN 0.330 nan 8.240 nan 0.000 0.511 129 G N 0.364 109.268 108.800 0.173 0.000 2.175 129 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.244 129 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.244 129 G C 0.151 175.056 174.900 0.009 0.000 0.982 129 G CA 0.332 45.521 45.100 0.148 0.000 0.641 129 G HN 1.006 nan 8.290 nan 0.000 0.527 130 T N -0.812 113.690 114.554 -0.086 0.000 2.883 130 T HA 0.601 4.949 4.350 -0.003 0.000 0.301 130 T C -0.481 174.099 174.700 -0.200 0.000 1.158 130 T CA -0.608 61.318 62.100 -0.290 0.000 1.007 130 T CB 0.952 69.478 68.868 -0.570 0.000 1.186 130 T HN 0.274 nan 8.240 nan 0.000 0.499 131 Y N 1.671 121.794 120.300 -0.294 0.000 2.426 131 Y HA 0.399 4.947 4.550 -0.004 0.000 0.344 131 Y C 0.872 176.679 175.900 -0.157 0.000 1.256 131 Y CA -1.236 56.704 58.100 -0.266 0.000 1.451 131 Y CB -0.034 38.277 38.460 -0.248 0.000 1.342 131 Y HN 0.467 nan 8.280 nan 0.000 0.600 132 F N 2.079 122.132 119.950 0.171 0.000 2.629 132 F HA 0.079 4.604 4.527 -0.003 0.000 0.369 132 F C 0.495 176.269 175.800 -0.043 0.000 1.125 132 F CA -0.053 58.074 58.000 0.211 0.000 1.330 132 F CB -0.381 38.829 39.000 0.350 0.000 1.071 132 F HN 0.600 nan 8.300 nan 0.000 0.595 133 N N -2.218 116.544 118.700 0.102 0.000 3.020 133 N HA 0.246 4.984 4.740 -0.003 0.000 0.248 133 N C -0.077 175.409 175.510 -0.041 0.000 1.480 133 N CA -0.291 52.729 53.050 -0.049 0.000 0.874 133 N CB 0.557 38.939 38.487 -0.174 0.000 1.433 133 N HN 0.285 nan 8.380 nan 0.000 0.530 134 T N -4.429 110.138 114.554 0.022 0.000 3.113 134 T HA -0.034 4.314 4.350 -0.003 0.000 0.256 134 T C 0.792 175.657 174.700 0.276 0.000 1.131 134 T CA 0.670 62.802 62.100 0.054 0.000 1.074 134 T CB -0.462 68.406 68.868 0.002 0.000 0.944 134 T HN 0.495 nan 8.240 nan 0.000 0.516 135 Y N 1.084 121.548 120.300 0.273 0.000 2.301 135 Y HA 0.413 4.961 4.550 -0.003 0.000 0.295 135 Y C 0.438 176.673 175.900 0.559 0.000 1.126 135 Y CA -1.593 56.819 58.100 0.520 0.000 1.154 135 Y CB -0.376 38.516 38.460 0.720 0.000 1.075 135 Y HN 0.108 nan 8.280 nan 0.000 0.534 136 F N 0.877 120.883 119.950 0.093 0.000 2.480 136 F HA 0.092 4.617 4.527 -0.004 0.000 0.319 136 F C 2.075 177.865 175.800 -0.017 0.000 1.230 136 F CA 0.347 58.310 58.000 -0.062 0.000 1.285 136 F CB 0.024 39.002 39.000 -0.037 0.000 1.208 136 F HN -0.133 nan 8.300 nan 0.000 0.579 137 S N 0.549 116.276 115.700 0.044 0.000 2.402 137 S HA -0.095 4.373 4.470 -0.003 0.000 0.229 137 S C 2.134 176.660 174.600 -0.123 0.000 1.021 137 S CA 0.831 59.009 58.200 -0.036 0.000 0.974 137 S CB -0.384 62.767 63.200 -0.082 0.000 0.800 137 S HN 0.664 nan 8.310 nan 0.000 0.484 138 A N 1.048 123.708 122.820 -0.267 0.000 1.902 138 A HA -0.017 4.301 4.320 -0.003 0.000 0.217 138 A C 1.769 178.876 177.584 -0.796 0.000 1.181 138 A CA 1.244 52.804 52.037 -0.794 0.000 0.623 138 A CB -0.873 17.139 19.000 -1.646 0.000 0.818 138 A HN 0.482 nan 8.150 nan 0.000 0.443 139 F N 0.131 119.811 119.950 -0.450 0.000 2.365 139 F HA -0.060 4.465 4.527 -0.003 0.000 0.300 139 F C 2.231 177.969 175.800 -0.103 0.000 1.090 139 F CA 1.507 59.383 58.000 -0.205 0.000 1.408 139 F CB -0.052 38.871 39.000 -0.129 0.000 1.060 139 F HN 0.143 nan 8.300 nan 0.000 0.534 140 K N 0.418 120.839 120.400 0.035 0.000 2.025 140 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 140 K C 1.963 178.566 176.600 0.005 0.000 1.049 140 K CA 1.480 57.763 56.287 -0.006 0.000 0.933 140 K CB -0.323 32.150 32.500 -0.045 0.000 0.714 140 K HN 0.202 nan 8.250 nan 0.000 0.438 141 I N 0.984 121.511 120.570 -0.072 0.000 2.163 141 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 141 I C 2.308 178.398 176.117 -0.044 0.000 1.085 141 I CA 0.797 62.046 61.300 -0.084 0.000 1.347 141 I CB -0.269 37.637 38.000 -0.156 0.000 1.044 141 I HN 0.120 nan 8.210 nan 0.000 0.408 142 L N 0.222 121.419 121.223 -0.044 0.000 2.012 142 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 142 L C 2.266 179.154 176.870 0.029 0.000 1.073 142 L CA 1.869 56.708 54.840 -0.002 0.000 0.748 142 L CB -0.888 41.161 42.059 -0.016 0.000 0.891 142 L HN 0.348 nan 8.230 nan 0.000 0.431 143 W N -0.070 121.167 121.300 -0.106 0.000 2.318 143 W HA -0.267 4.391 4.660 -0.003 0.000 0.313 143 W C 2.308 178.726 176.519 -0.167 0.000 1.221 143 W CA 2.332 59.605 57.345 -0.119 0.000 1.266 143 W CB -0.228 29.144 29.460 -0.146 0.000 1.150 143 W HN 0.160 nan 8.180 nan 0.000 0.496 144 L N -0.086 121.211 121.223 0.124 0.000 2.017 144 L HA -0.268 4.070 4.340 -0.003 0.000 0.208 144 L C 2.432 179.185 176.870 -0.194 0.000 1.073 144 L CA 1.658 56.449 54.840 -0.082 0.000 0.745 144 L CB -0.950 41.078 42.059 -0.051 0.000 0.894 144 L HN 0.009 nan 8.230 nan 0.000 0.432 145 I N -0.671 119.821 120.570 -0.130 0.000 2.208 145 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 145 I C 2.539 178.560 176.117 -0.160 0.000 1.097 145 I CA 1.410 62.638 61.300 -0.120 0.000 1.363 145 I CB -0.261 37.694 38.000 -0.075 0.000 1.051 145 I HN 0.374 nan 8.210 nan 0.000 0.413 146 Q N 0.035 119.709 119.800 -0.209 0.000 2.245 146 Q HA -0.042 4.296 4.340 -0.003 0.000 0.201 146 Q C 1.252 177.050 176.000 -0.337 0.000 0.955 146 Q CA 0.778 56.444 55.803 -0.229 0.000 0.870 146 Q CB 0.068 28.677 28.738 -0.215 0.000 0.945 146 Q HN 0.543 nan 8.270 nan 0.000 0.461 147 N N 0.466 118.850 118.700 -0.527 0.000 2.205 147 N HA 0.027 4.765 4.740 -0.003 0.000 0.201 147 N C -0.419 174.875 175.510 -0.359 0.000 1.128 147 N CA 0.140 52.843 53.050 -0.579 0.000 0.867 147 N CB 0.662 38.433 38.487 -1.193 0.000 0.996 147 N HN 0.060 nan 8.380 nan 0.000 0.503 148 N N 0.914 119.459 118.700 -0.258 0.000 2.621 148 N HA 0.197 4.935 4.740 -0.003 0.000 0.271 148 N C -2.417 173.035 175.510 -0.096 0.000 1.181 148 N CA -1.294 51.669 53.050 -0.145 0.000 0.805 148 N CB 1.889 40.301 38.487 -0.125 0.000 1.351 148 N HN -0.197 nan 8.380 nan 0.000 0.539 149 P HA -0.074 nan 4.420 nan 0.000 0.220 149 P C 1.040 178.320 177.300 -0.034 0.000 1.148 149 P CA 0.867 63.937 63.100 -0.051 0.000 0.803 149 P CB 0.631 32.308 31.700 -0.038 0.000 0.782 150 E N -0.013 120.176 120.200 -0.020 0.000 2.077 150 E HA -0.160 4.187 4.350 -0.003 0.000 0.193 150 E C 1.913 178.504 176.600 -0.015 0.000 0.989 150 E CA 0.958 57.354 56.400 -0.006 0.000 0.800 150 E CB -0.437 29.272 29.700 0.015 0.000 0.746 150 E HN 0.159 nan 8.360 nan 0.000 0.452 151 I N 0.790 121.344 120.570 -0.026 0.000 2.202 151 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 151 I C 2.705 178.788 176.117 -0.056 0.000 1.091 151 I CA 1.122 62.398 61.300 -0.041 0.000 1.368 151 I CB -0.280 37.690 38.000 -0.051 0.000 1.058 151 I HN 0.106 nan 8.210 nan 0.000 0.410 152 K N 0.978 121.342 120.400 -0.060 0.000 2.032 152 K HA -0.267 4.051 4.320 -0.003 0.000 0.209 152 K C 2.147 178.720 176.600 -0.046 0.000 1.048 152 K CA 1.765 58.018 56.287 -0.057 0.000 0.927 152 K CB -0.061 32.404 32.500 -0.057 0.000 0.712 152 K HN 0.331 nan 8.250 nan 0.000 0.441 153 Q N 0.005 119.783 119.800 -0.036 0.000 2.119 153 Q HA -0.122 4.216 4.340 -0.003 0.000 0.201 153 Q C 1.874 177.856 176.000 -0.029 0.000 0.972 153 Q CA 1.577 57.363 55.803 -0.027 0.000 0.847 153 Q CB 0.124 28.851 28.738 -0.018 0.000 0.903 153 Q HN 0.266 nan 8.270 nan 0.000 0.433 154 K N 0.011 120.391 120.400 -0.033 0.000 2.305 154 K HA 0.025 4.343 4.320 -0.003 0.000 0.199 154 K C 1.883 178.447 176.600 -0.060 0.000 1.047 154 K CA 0.468 56.733 56.287 -0.037 0.000 0.976 154 K CB 0.211 32.693 32.500 -0.030 0.000 0.765 154 K HN 0.173 nan 8.250 nan 0.000 0.474 155 I N 1.489 122.016 120.570 -0.072 0.000 2.163 155 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 155 I C 1.578 177.653 176.117 -0.070 0.000 1.081 155 I CA 1.223 62.469 61.300 -0.089 0.000 1.353 155 I CB -0.251 37.690 38.000 -0.098 0.000 1.054 155 I HN 0.083 nan 8.210 nan 0.000 0.407 156 D N 1.065 121.434 120.400 -0.053 0.000 2.133 156 D HA -0.213 4.425 4.640 -0.003 0.000 0.195 156 D C 1.531 177.810 176.300 -0.035 0.000 0.997 156 D CA 1.693 55.669 54.000 -0.040 0.000 0.840 156 D CB -0.495 40.286 40.800 -0.031 0.000 0.947 156 D HN 0.530 nan 8.370 nan 0.000 0.452 157 D N -1.168 119.213 120.400 -0.032 0.000 2.340 157 D HA 0.108 4.746 4.640 -0.003 0.000 0.220 157 D C 1.450 177.733 176.300 -0.028 0.000 1.039 157 D CA 0.813 54.798 54.000 -0.024 0.000 0.866 157 D CB -0.178 40.613 40.800 -0.015 0.000 0.913 157 D HN 0.213 nan 8.370 nan 0.000 0.523 158 G N 0.195 108.968 108.800 -0.044 0.000 2.148 158 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.254 158 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.254 158 G C 0.986 175.857 174.900 -0.048 0.000 0.981 158 G CA 0.969 46.039 45.100 -0.051 0.000 0.670 158 G HN 0.643 nan 8.290 nan 0.000 0.528 159 T N -2.897 111.632 114.554 -0.042 0.000 3.086 159 T HA 0.689 5.037 4.350 -0.003 0.000 0.250 159 T C 1.129 175.799 174.700 -0.050 0.000 1.074 159 T CA 1.310 63.395 62.100 -0.024 0.000 0.988 159 T CB 0.694 69.563 68.868 0.001 0.000 0.988 159 T HN 1.573 nan 8.240 nan 0.000 0.530 160 A N 1.013 123.770 122.820 -0.105 0.000 2.282 160 A HA 0.751 5.069 4.320 -0.003 0.000 0.319 160 A C -0.409 176.977 177.584 -0.331 0.000 1.121 160 A CA -0.676 51.247 52.037 -0.189 0.000 0.836 160 A CB 1.202 20.098 19.000 -0.174 0.000 1.146 160 A HN 0.303 nan 8.150 nan 0.000 0.494 161 V N 1.735 121.278 119.914 -0.618 0.000 2.495 161 V HA 0.390 4.508 4.120 -0.003 0.000 0.298 161 V C -0.417 175.086 176.094 -0.986 0.000 1.031 161 V CA -0.184 61.571 62.300 -0.909 0.000 0.871 161 V CB 1.382 32.364 31.823 -1.402 0.000 0.988 161 V HN 0.688 nan 8.190 nan 0.000 0.432 162 I N 3.756 123.922 120.570 -0.672 0.000 2.339 162 I HA 0.770 4.938 4.170 -0.003 0.000 0.290 162 I C 0.620 176.480 176.117 -0.429 0.000 0.994 162 I CA -0.010 60.994 61.300 -0.493 0.000 1.191 162 I CB 1.666 39.459 38.000 -0.345 0.000 1.343 162 I HN 0.773 nan 8.210 nan 0.000 0.458 163 G N 4.133 112.781 108.800 -0.254 0.000 2.733 163 G HA2 0.386 4.344 3.960 -0.003 0.000 0.297 163 G HA3 0.386 4.344 3.960 -0.003 0.000 0.297 163 G C -1.282 173.745 174.900 0.212 0.000 1.422 163 G CA -0.717 44.428 45.100 0.074 0.000 0.942 163 G HN 0.614 nan 8.290 nan 0.000 0.510 164 N N 0.007 118.818 118.700 0.186 0.000 2.294 164 N HA 0.180 4.918 4.740 -0.003 0.000 0.248 164 N C 1.500 177.142 175.510 0.219 0.000 1.300 164 N CA -0.949 52.191 53.050 0.151 0.000 0.925 164 N CB 1.127 39.665 38.487 0.086 0.000 1.188 164 N HN 0.265 nan 8.380 nan 0.000 0.512 165 I N 1.072 121.736 120.570 0.156 0.000 2.286 165 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 165 I C 2.090 178.318 176.117 0.186 0.000 1.115 165 I CA 1.183 62.593 61.300 0.183 0.000 1.392 165 I CB -1.260 36.818 38.000 0.131 0.000 1.065 165 I HN 0.668 nan 8.210 nan 0.000 0.418 166 N N 0.889 119.660 118.700 0.119 0.000 2.061 166 N HA -0.219 4.519 4.740 -0.003 0.000 0.193 166 N C 1.561 177.164 175.510 0.155 0.000 1.030 166 N CA 2.350 55.446 53.050 0.075 0.000 0.856 166 N CB -1.276 37.217 38.487 0.009 0.000 1.023 166 N HN 0.249 nan 8.380 nan 0.000 0.424 167 T N 0.317 115.031 114.554 0.267 0.000 2.746 167 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 167 T C 1.391 176.380 174.700 0.482 0.000 1.039 167 T CA 1.005 63.346 62.100 0.402 0.000 1.142 167 T CB -0.475 68.669 68.868 0.459 0.000 0.866 167 T HN 0.446 nan 8.240 nan 0.000 0.444 168 W N 1.403 122.792 121.300 0.147 0.000 2.333 168 W HA -0.183 4.475 4.660 -0.004 0.000 0.316 168 W C 1.647 178.087 176.519 -0.132 0.000 1.215 168 W CA 0.583 57.752 57.345 -0.294 0.000 1.278 168 W CB -0.378 28.873 29.460 -0.348 0.000 1.154 168 W HN 0.150 nan 8.180 nan 0.000 0.486 169 L N 1.067 122.238 121.223 -0.085 0.000 2.017 169 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 169 L C 2.499 179.294 176.870 -0.125 0.000 1.073 169 L CA 1.793 56.502 54.840 -0.218 0.000 0.745 169 L CB -1.521 40.466 42.059 -0.120 0.000 0.894 169 L HN 0.006 nan 8.230 nan 0.000 0.432 170 I N -1.775 118.809 120.570 0.022 0.000 2.226 170 I HA -0.362 3.806 4.170 -0.003 0.000 0.245 170 I C 2.449 178.633 176.117 0.112 0.000 1.100 170 I CA 1.338 62.697 61.300 0.098 0.000 1.374 170 I CB -0.386 37.742 38.000 0.214 0.000 1.057 170 I HN 0.186 nan 8.210 nan 0.000 0.413 171 F N 2.172 122.117 119.950 -0.008 0.000 2.069 171 F HA -0.303 4.222 4.527 -0.003 0.000 0.298 171 F C 2.134 177.844 175.800 -0.149 0.000 1.113 171 F CA 2.294 60.288 58.000 -0.010 0.000 1.214 171 F CB -0.426 38.640 39.000 0.111 0.000 0.978 171 F HN 0.068 nan 8.300 nan 0.000 0.474 172 N N 0.273 118.887 118.700 -0.144 0.000 2.106 172 N HA -0.134 4.604 4.740 -0.003 0.000 0.188 172 N C 1.876 177.326 175.510 -0.101 0.000 1.029 172 N CA 1.577 54.486 53.050 -0.235 0.000 0.848 172 N CB -0.330 37.858 38.487 -0.497 0.000 1.007 172 N HN 0.275 nan 8.380 nan 0.000 0.423 173 L N 0.066 121.250 121.223 -0.065 0.000 2.046 173 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 173 L C 2.258 179.118 176.870 -0.017 0.000 1.077 173 L CA 1.358 56.204 54.840 0.011 0.000 0.747 173 L CB -0.735 41.327 42.059 0.005 0.000 0.896 173 L HN 0.435 nan 8.230 nan 0.000 0.432 174 T N -4.312 110.215 114.554 -0.044 0.000 3.129 174 T HA 0.030 4.378 4.350 -0.003 0.000 0.251 174 T C 0.795 175.419 174.700 -0.128 0.000 1.117 174 T CA -0.252 61.821 62.100 -0.046 0.000 1.034 174 T CB -0.093 68.782 68.868 0.012 0.000 0.968 174 T HN 0.241 nan 8.240 nan 0.000 0.526 175 K N 0.618 120.887 120.400 -0.217 0.000 3.150 175 K HA -0.150 4.168 4.320 -0.003 0.000 0.267 175 K C 0.800 177.148 176.600 -0.421 0.000 1.028 175 K CA 0.341 56.452 56.287 -0.294 0.000 0.753 175 K CB -1.920 30.482 32.500 -0.163 0.000 1.288 175 K HN 0.848 nan 8.250 nan 0.000 0.473 176 G N -0.806 107.572 108.800 -0.703 0.000 2.273 176 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.162 176 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.162 176 G C -0.315 174.410 174.900 -0.292 0.000 1.006 176 G CA -0.401 44.206 45.100 -0.821 0.000 0.704 176 G HN 0.241 nan 8.290 nan 0.000 0.487 177 N N 0.091 118.692 118.700 -0.165 0.000 2.492 177 N HA 0.420 5.158 4.740 -0.003 0.000 0.260 177 N C -0.146 175.375 175.510 0.018 0.000 1.215 177 N CA 0.310 53.285 53.050 -0.125 0.000 0.923 177 N CB 1.091 39.529 38.487 -0.083 0.000 1.092 177 N HN 0.214 nan 8.380 nan 0.000 0.448 178 C N 3.436 122.640 119.300 -0.160 0.000 2.362 178 C HA 0.429 4.887 4.460 -0.003 0.000 0.309 178 C C -0.944 174.013 174.990 -0.056 0.000 1.110 178 C CA -0.636 58.428 59.018 0.076 0.000 1.485 178 C CB -1.712 26.098 27.740 0.117 0.000 1.949 178 C HN 0.518 nan 8.230 nan 0.000 0.419 179 Y N 0.500 120.990 120.300 0.316 0.000 2.512 179 Y HA 0.745 5.293 4.550 -0.003 0.000 0.348 179 Y C 0.463 176.549 175.900 0.310 0.000 0.990 179 Y CA -0.570 57.720 58.100 0.316 0.000 1.033 179 Y CB 1.973 40.679 38.460 0.411 0.000 1.259 179 Y HN 0.434 nan 8.280 nan 0.000 0.461 180 T N 0.681 115.532 114.554 0.495 0.000 2.831 180 T HA 0.559 4.907 4.350 -0.003 0.000 0.287 180 T C -1.702 173.166 174.700 0.279 0.000 1.070 180 T CA -0.682 61.618 62.100 0.333 0.000 1.010 180 T CB 1.298 70.348 68.868 0.303 0.000 1.264 180 T HN 0.760 nan 8.240 nan 0.000 0.532 181 D N -0.606 119.885 120.400 0.151 0.000 2.374 181 D HA 0.445 5.083 4.640 -0.003 0.000 0.239 181 D C 1.561 177.862 176.300 0.000 0.000 0.991 181 D CA -0.619 53.443 54.000 0.102 0.000 0.960 181 D CB 1.077 41.924 40.800 0.079 0.000 1.284 181 D HN 0.351 nan 8.370 nan 0.000 0.512 182 V N -1.086 118.810 119.914 -0.030 0.000 2.469 182 V HA -0.219 3.899 4.120 -0.003 0.000 0.251 182 V C 1.977 178.014 176.094 -0.094 0.000 1.064 182 V CA 2.243 64.487 62.300 -0.094 0.000 1.066 182 V CB -1.820 29.947 31.823 -0.094 0.000 0.667 182 V HN 0.858 nan 8.190 nan 0.000 0.461 183 T N -1.896 112.618 114.554 -0.067 0.000 2.812 183 T HA -0.148 4.200 4.350 -0.003 0.000 0.264 183 T C 1.911 176.549 174.700 -0.103 0.000 1.042 183 T CA 1.533 63.585 62.100 -0.079 0.000 1.140 183 T CB -0.738 68.095 68.868 -0.060 0.000 0.870 183 T HN 0.474 nan 8.240 nan 0.000 0.445 184 N N 1.947 120.597 118.700 -0.083 0.000 2.142 184 N HA 0.046 4.784 4.740 -0.003 0.000 0.186 184 N C 2.298 177.764 175.510 -0.072 0.000 1.023 184 N CA 1.434 54.432 53.050 -0.086 0.000 0.852 184 N CB -0.556 37.913 38.487 -0.030 0.000 0.998 184 N HN 0.614 nan 8.380 nan 0.000 0.424 185 A N 0.969 123.757 122.820 -0.055 0.000 1.972 185 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 185 A C 2.305 179.841 177.584 -0.079 0.000 1.169 185 A CA 1.927 53.920 52.037 -0.074 0.000 0.635 185 A CB -0.711 18.061 19.000 -0.381 0.000 0.810 185 A HN 0.458 nan 8.150 nan 0.000 0.446 186 S N -0.777 114.861 115.700 -0.104 0.000 2.500 186 S HA -0.086 4.382 4.470 -0.003 0.000 0.239 186 S C 1.381 175.904 174.600 -0.128 0.000 0.989 186 S CA 0.845 59.014 58.200 -0.053 0.000 0.951 186 S CB -0.220 62.965 63.200 -0.025 0.000 0.759 186 S HN 0.488 nan 8.310 nan 0.000 0.523 187 R N 1.271 121.537 120.500 -0.389 0.000 2.427 187 R HA 0.216 4.553 4.340 -0.003 0.000 0.262 187 R C 1.658 177.438 176.300 -0.865 0.000 0.943 187 R CA 0.896 56.352 56.100 -1.072 0.000 1.081 187 R CB -0.932 28.863 30.300 -0.842 0.000 1.166 187 R HN 0.769 nan 8.270 nan 0.000 0.534 188 T N -2.899 111.513 114.554 -0.237 0.000 3.037 188 T HA 0.185 4.533 4.350 -0.003 0.000 0.252 188 T C 1.219 175.985 174.700 0.110 0.000 1.073 188 T CA -0.069 62.013 62.100 -0.030 0.000 1.091 188 T CB 0.232 69.189 68.868 0.149 0.000 0.935 188 T HN 0.193 nan 8.240 nan 0.000 0.488 189 L N -0.722 120.690 121.223 0.316 0.000 4.800 189 L HA -0.142 4.196 4.340 -0.003 0.000 0.412 189 L C 0.727 177.754 176.870 0.261 0.000 1.063 189 L CA 0.377 55.420 54.840 0.338 0.000 1.114 189 L CB -1.140 41.085 42.059 0.277 0.000 2.089 189 L HN 0.382 nan 8.230 nan 0.000 0.686 190 L N -1.511 119.873 121.223 0.268 0.000 2.781 190 L HA 0.271 4.609 4.340 -0.003 0.000 0.245 190 L C 0.801 177.921 176.870 0.417 0.000 1.118 190 L CA 0.016 55.053 54.840 0.328 0.000 0.918 190 L CB 0.491 42.717 42.059 0.278 0.000 1.246 190 L HN 0.239 nan 8.230 nan 0.000 0.526 191 M N 0.817 120.601 119.600 0.306 0.000 2.300 191 M HA 0.226 4.704 4.480 -0.003 0.000 0.348 191 M C -0.782 175.587 176.300 0.115 0.000 1.151 191 M CA -0.470 54.913 55.300 0.139 0.000 1.046 191 M CB 1.517 34.075 32.600 -0.070 0.000 1.647 191 M HN -0.136 nan 8.290 nan 0.000 0.451 192 D N 4.051 124.499 120.400 0.080 0.000 2.346 192 D HA 0.011 4.649 4.640 -0.003 0.000 0.260 192 D C 0.740 177.083 176.300 0.072 0.000 1.252 192 D CA 0.059 54.107 54.000 0.079 0.000 0.895 192 D CB 0.684 41.523 40.800 0.065 0.000 1.097 192 D HN 0.645 nan 8.370 nan 0.000 0.489 193 I N 4.774 125.409 120.570 0.108 0.000 2.614 193 I HA -0.195 3.973 4.170 -0.003 0.000 0.258 193 I C 1.649 177.866 176.117 0.167 0.000 1.189 193 I CA 0.977 62.361 61.300 0.140 0.000 1.462 193 I CB -0.102 37.985 38.000 0.145 0.000 1.092 193 I HN 0.397 nan 8.210 nan 0.000 0.442 194 N N -0.611 118.152 118.700 0.105 0.000 2.305 194 N HA -0.053 4.685 4.740 -0.003 0.000 0.179 194 N C 1.776 177.338 175.510 0.087 0.000 1.019 194 N CA 1.834 54.938 53.050 0.090 0.000 0.869 194 N CB -0.200 38.316 38.487 0.050 0.000 1.000 194 N HN 0.481 nan 8.380 nan 0.000 0.431 195 T N -0.987 113.600 114.554 0.056 0.000 3.057 195 T HA 0.211 4.559 4.350 -0.003 0.000 0.254 195 T C 1.032 175.731 174.700 -0.002 0.000 1.094 195 T CA -0.037 62.081 62.100 0.030 0.000 1.088 195 T CB -0.031 68.852 68.868 0.025 0.000 0.934 195 T HN 0.220 nan 8.240 nan 0.000 0.497 196 L N -0.009 121.205 121.223 -0.016 0.000 3.865 196 L HA -0.156 4.182 4.340 -0.003 0.000 0.408 196 L C -0.621 176.148 176.870 -0.169 0.000 1.209 196 L CA 0.149 54.935 54.840 -0.090 0.000 0.940 196 L CB -2.145 39.864 42.059 -0.083 0.000 1.971 196 L HN 0.461 nan 8.230 nan 0.000 0.899 197 Q N -0.974 118.747 119.800 -0.132 0.000 2.387 197 Q HA 0.376 4.714 4.340 -0.003 0.000 0.273 197 Q C -0.416 175.513 176.000 -0.118 0.000 1.089 197 Q CA -0.687 55.020 55.803 -0.161 0.000 0.824 197 Q CB 1.169 29.894 28.738 -0.022 0.000 1.367 197 Q HN 0.194 nan 8.270 nan 0.000 0.443 198 W N 1.220 122.546 121.300 0.042 0.000 2.257 198 W HA 0.019 4.677 4.660 -0.004 0.000 0.337 198 W C 0.464 177.008 176.519 0.041 0.000 1.321 198 W CA 0.079 57.448 57.345 0.040 0.000 1.267 198 W CB 0.336 29.815 29.460 0.032 0.000 1.187 198 W HN 0.473 nan 8.180 nan 0.000 0.565 199 D N 2.327 122.917 120.400 0.317 0.000 2.280 199 D HA 0.024 4.662 4.640 -0.003 0.000 0.236 199 D C 0.964 177.357 176.300 0.154 0.000 1.082 199 D CA -0.211 53.902 54.000 0.188 0.000 0.834 199 D CB 1.186 42.080 40.800 0.156 0.000 1.100 199 D HN 0.512 nan 8.370 nan 0.000 0.486 200 E N 2.790 123.056 120.200 0.110 0.000 2.072 200 E HA -0.199 4.148 4.350 -0.003 0.000 0.191 200 E C 1.188 177.819 176.600 0.053 0.000 0.985 200 E CA 1.032 57.477 56.400 0.074 0.000 0.801 200 E CB 0.296 30.030 29.700 0.056 0.000 0.750 200 E HN 0.429 nan 8.360 nan 0.000 0.452 201 K N -0.238 120.189 120.400 0.045 0.000 2.063 201 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 201 K C 2.165 178.764 176.600 -0.003 0.000 1.048 201 K CA 1.508 57.802 56.287 0.012 0.000 0.928 201 K CB -0.064 32.439 32.500 0.005 0.000 0.713 201 K HN 0.185 nan 8.250 nan 0.000 0.442 202 M N 0.392 120.029 119.600 0.061 0.000 2.175 202 M HA -0.160 4.318 4.480 -0.003 0.000 0.264 202 M C 2.406 178.801 176.300 0.158 0.000 1.063 202 M CA 1.285 56.658 55.300 0.122 0.000 1.119 202 M CB -1.194 31.543 32.600 0.229 0.000 1.377 202 M HN 0.231 nan 8.290 nan 0.000 0.415 203 C N 0.232 119.605 119.300 0.123 0.000 2.429 203 C HA -0.163 4.295 4.460 -0.003 0.000 0.277 203 C C 2.832 177.849 174.990 0.045 0.000 1.262 203 C CA 0.935 60.006 59.018 0.088 0.000 1.733 203 C CB -0.911 26.848 27.740 0.031 0.000 2.010 203 C HN 0.560 nan 8.230 nan 0.000 0.483 204 K N 0.744 121.150 120.400 0.010 0.000 2.057 204 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 204 K C 1.811 178.379 176.600 -0.053 0.000 1.049 204 K CA 1.482 57.761 56.287 -0.013 0.000 0.931 204 K CB -0.263 32.230 32.500 -0.012 0.000 0.714 204 K HN 0.456 nan 8.250 nan 0.000 0.440 205 I N 0.216 120.688 120.570 -0.163 0.000 2.151 205 I HA -0.269 3.899 4.170 -0.003 0.000 0.243 205 I C 1.294 177.209 176.117 -0.336 0.000 1.080 205 I CA 1.352 62.434 61.300 -0.363 0.000 1.339 205 I CB -0.144 37.403 38.000 -0.754 0.000 1.039 205 I HN 0.097 nan 8.210 nan 0.000 0.409 206 F N 1.064 120.988 119.950 -0.043 0.000 2.664 206 F HA 0.145 4.670 4.527 -0.003 0.000 0.301 206 F C 0.640 176.391 175.800 -0.082 0.000 1.126 206 F CA -0.140 57.787 58.000 -0.120 0.000 1.373 206 F CB -0.796 38.079 39.000 -0.209 0.000 1.042 206 F HN 0.071 nan 8.300 nan 0.000 0.535 207 N N 0.050 118.788 118.700 0.063 0.000 2.776 207 N HA -0.226 4.512 4.740 -0.003 0.000 0.250 207 N C -0.389 175.124 175.510 0.004 0.000 1.112 207 N CA 0.540 53.607 53.050 0.029 0.000 0.733 207 N CB -1.965 36.539 38.487 0.030 0.000 1.097 207 N HN 0.296 nan 8.380 nan 0.000 0.558 208 I N 1.179 121.752 120.570 0.005 0.000 2.243 208 I HA 0.047 4.215 4.170 -0.003 0.000 0.297 208 I C 1.679 177.773 176.117 -0.039 0.000 1.161 208 I CA 0.073 61.351 61.300 -0.037 0.000 1.298 208 I CB 0.090 38.052 38.000 -0.063 0.000 1.475 208 I HN 0.198 nan 8.210 nan 0.000 0.561 209 T N 0.379 114.909 114.554 -0.039 0.000 3.085 209 T HA -0.016 4.332 4.350 -0.003 0.000 0.263 209 T C 0.818 175.496 174.700 -0.037 0.000 1.127 209 T CA 0.298 62.380 62.100 -0.030 0.000 1.103 209 T CB -0.119 68.733 68.868 -0.026 0.000 0.921 209 T HN 0.423 nan 8.240 nan 0.000 0.510 210 N N 0.281 118.947 118.700 -0.057 0.000 2.577 210 N HA 0.357 5.095 4.740 -0.003 0.000 0.275 210 N C 0.169 175.623 175.510 -0.093 0.000 1.091 210 N CA -0.439 52.575 53.050 -0.061 0.000 0.843 210 N CB 1.370 39.821 38.487 -0.060 0.000 1.295 210 N HN 0.162 nan 8.380 nan 0.000 0.530 211 M N 0.724 120.275 119.600 -0.081 0.000 2.619 211 M HA -0.058 4.420 4.480 -0.003 0.000 0.251 211 M C 1.724 177.943 176.300 -0.136 0.000 1.106 211 M CA 0.473 55.697 55.300 -0.126 0.000 1.086 211 M CB 0.009 32.566 32.600 -0.071 0.000 1.465 211 M HN 0.555 nan 8.290 nan 0.000 0.506 212 S N 0.290 115.936 115.700 -0.089 0.000 2.474 212 S HA -0.069 4.399 4.470 -0.003 0.000 0.235 212 S C 1.697 176.228 174.600 -0.115 0.000 0.997 212 S CA 0.913 59.069 58.200 -0.073 0.000 0.949 212 S CB -1.072 62.104 63.200 -0.040 0.000 0.766 212 S HN 0.508 nan 8.310 nan 0.000 0.517 213 V N -0.909 118.902 119.914 -0.171 0.000 3.217 213 V HA 0.341 4.459 4.120 -0.003 0.000 0.264 213 V C 0.684 176.599 176.094 -0.300 0.000 1.135 213 V CA 0.213 62.375 62.300 -0.231 0.000 1.142 213 V CB -1.091 30.585 31.823 -0.244 0.000 0.754 213 V HN 0.461 nan 8.190 nan 0.000 0.484 214 L N 2.565 123.582 121.223 -0.344 0.000 2.350 214 L HA 0.474 4.812 4.340 -0.003 0.000 0.275 214 L C -1.949 174.842 176.870 -0.132 0.000 1.099 214 L CA -1.880 52.675 54.840 -0.475 0.000 0.808 214 L CB 1.019 42.374 42.059 -1.173 0.000 1.149 214 L HN 0.101 nan 8.230 nan 0.000 0.442 215 P HA 0.061 nan 4.420 nan 0.000 0.277 215 P C -0.812 176.779 177.300 0.485 0.000 1.240 215 P CA -0.582 62.667 63.100 0.248 0.000 0.798 215 P CB 0.715 32.583 31.700 0.281 0.000 0.979 216 E N 1.696 122.130 120.200 0.390 0.000 2.415 216 E HA 0.078 4.426 4.350 -0.003 0.000 0.263 216 E C -0.413 176.398 176.600 0.352 0.000 0.995 216 E CA -0.270 56.361 56.400 0.384 0.000 0.915 216 E CB 0.010 29.931 29.700 0.367 0.000 0.951 216 E HN 0.305 nan 8.360 nan 0.000 0.449 217 I N 5.678 126.338 120.570 0.150 0.000 2.396 217 I HA 0.134 4.302 4.170 -0.003 0.000 0.289 217 I C 0.533 176.657 176.117 0.012 0.000 1.056 217 I CA -0.232 61.068 61.300 -0.000 0.000 1.365 217 I CB 0.569 38.394 38.000 -0.291 0.000 1.407 217 I HN 0.335 nan 8.210 nan 0.000 0.509 218 K N 4.366 124.793 120.400 0.045 0.000 2.258 218 K HA 0.485 4.803 4.320 -0.003 0.000 0.236 218 K C -0.021 176.581 176.600 0.003 0.000 1.008 218 K CA -0.661 55.602 56.287 -0.041 0.000 0.869 218 K CB 1.909 34.306 32.500 -0.171 0.000 1.171 218 K HN 0.681 nan 8.250 nan 0.000 0.447 219 S N -0.240 115.435 115.700 -0.041 0.000 2.608 219 S HA 0.060 4.528 4.470 -0.003 0.000 0.261 219 S C 0.865 175.527 174.600 0.104 0.000 1.314 219 S CA -0.198 58.011 58.200 0.015 0.000 0.992 219 S CB 0.371 63.572 63.200 0.001 0.000 0.935 219 S HN 0.557 nan 8.310 nan 0.000 0.564 220 N N -0.351 118.402 118.700 0.089 0.000 2.188 220 N HA 0.018 4.756 4.740 -0.003 0.000 0.184 220 N C -0.227 175.326 175.510 0.073 0.000 1.018 220 N CA 0.973 54.061 53.050 0.063 0.000 0.858 220 N CB -0.199 38.249 38.487 -0.065 0.000 0.989 220 N HN 0.479 nan 8.380 nan 0.000 0.426 221 C N 0.502 119.805 119.300 0.005 0.000 2.239 221 C HA 0.704 5.162 4.460 -0.003 0.000 0.325 221 C C 0.326 175.298 174.990 -0.030 0.000 1.231 221 C CA -0.631 58.389 59.018 0.004 0.000 1.652 221 C CB -0.398 27.325 27.740 -0.028 0.000 2.284 221 C HN 0.212 nan 8.230 nan 0.000 0.499 222 S N 1.685 117.340 115.700 -0.075 0.000 2.636 222 S HA 0.365 4.833 4.470 -0.003 0.000 0.266 222 S C -1.424 172.930 174.600 -0.409 0.000 1.147 222 S CA -0.517 57.456 58.200 -0.377 0.000 0.815 222 S CB 0.954 63.694 63.200 -0.768 0.000 1.119 222 S HN 0.730 nan 8.310 nan 0.000 0.470 223 N N 1.843 120.273 118.700 -0.450 0.000 2.482 223 N HA 0.296 5.034 4.740 -0.003 0.000 0.242 223 N C -0.234 174.998 175.510 -0.464 0.000 1.100 223 N CA -0.264 52.611 53.050 -0.290 0.000 0.946 223 N CB -0.563 37.819 38.487 -0.175 0.000 1.227 223 N HN 0.512 nan 8.380 nan 0.000 0.508 224 F N 1.770 121.653 119.950 -0.112 0.000 2.789 224 F HA 0.333 4.858 4.527 -0.003 0.000 0.300 224 F C 1.784 177.697 175.800 0.188 0.000 1.132 224 F CA 0.716 58.677 58.000 -0.065 0.000 1.404 224 F CB -0.102 38.902 39.000 0.007 0.000 1.114 224 F HN 0.585 nan 8.300 nan 0.000 0.584 225 G N 0.114 109.043 108.800 0.216 0.000 2.408 225 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.682 225 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.682 225 G C -1.378 173.600 174.900 0.130 0.000 1.303 225 G CA -1.261 43.950 45.100 0.185 0.000 0.966 225 G HN 0.008 nan 8.290 nan 0.000 0.560 226 L N 0.125 121.404 121.223 0.094 0.000 2.307 226 L HA 0.548 4.886 4.340 -0.003 0.000 0.282 226 L C 0.947 177.856 176.870 0.065 0.000 1.051 226 L CA -1.190 53.693 54.840 0.071 0.000 0.804 226 L CB 1.630 43.719 42.059 0.049 0.000 1.197 226 L HN 0.462 nan 8.230 nan 0.000 0.431 227 V N 3.968 123.926 119.914 0.074 0.000 2.529 227 V HA 0.044 4.162 4.120 -0.003 0.000 0.292 227 V C 0.827 176.946 176.094 0.041 0.000 1.028 227 V CA 0.171 62.509 62.300 0.064 0.000 1.074 227 V CB 0.710 32.593 31.823 0.101 0.000 0.958 227 V HN 0.740 nan 8.190 nan 0.000 0.481 228 K N 1.648 122.053 120.400 0.008 0.000 2.491 228 K HA 0.150 4.468 4.320 -0.003 0.000 0.211 228 K C 0.870 177.439 176.600 -0.052 0.000 1.210 228 K CA 0.033 56.309 56.287 -0.019 0.000 1.003 228 K CB 0.851 33.333 32.500 -0.031 0.000 1.009 228 K HN 0.577 nan 8.250 nan 0.000 0.577 229 S N 3.312 118.979 115.700 -0.056 0.000 2.546 229 S HA -0.050 4.418 4.470 -0.003 0.000 0.290 229 S C 1.381 175.871 174.600 -0.184 0.000 1.262 229 S CA -0.077 58.054 58.200 -0.114 0.000 1.083 229 S CB 0.527 63.676 63.200 -0.085 0.000 0.859 229 S HN 0.238 nan 8.310 nan 0.000 0.495 230 E N 4.947 124.988 120.200 -0.265 0.000 2.331 230 E HA -0.224 4.124 4.350 -0.003 0.000 0.199 230 E C 0.790 177.154 176.600 -0.394 0.000 1.008 230 E CA 1.411 57.626 56.400 -0.308 0.000 0.843 230 E CB -0.580 28.916 29.700 -0.340 0.000 0.761 230 E HN 0.884 nan 8.360 nan 0.000 0.507 231 H N 0.898 119.747 119.070 -0.368 0.000 2.524 231 H HA 0.071 4.625 4.556 -0.003 0.000 0.282 231 H C 0.977 176.093 175.328 -0.352 0.000 1.016 231 H CA 1.281 57.031 56.048 -0.497 0.000 1.270 231 H CB 0.572 29.679 29.762 -1.092 0.000 1.394 231 H HN 0.150 nan 8.280 nan 0.000 0.568 232 V N -0.803 119.021 119.914 -0.149 0.000 2.502 232 V HA 0.200 4.318 4.120 -0.003 0.000 0.261 232 V C -2.056 174.121 176.094 0.138 0.000 0.996 232 V CA -1.312 61.016 62.300 0.047 0.000 1.095 232 V CB 1.777 33.607 31.823 0.012 0.000 1.325 232 V HN -0.066 nan 8.190 nan 0.000 0.574 233 P HA -0.103 nan 4.420 nan 0.000 0.218 233 P C 0.826 178.161 177.300 0.057 0.000 1.149 233 P CA 1.337 64.460 63.100 0.038 0.000 0.817 233 P CB 0.458 32.155 31.700 -0.005 0.000 0.785 234 D N -1.166 119.273 120.400 0.064 0.000 2.309 234 D HA -0.133 4.505 4.640 -0.003 0.000 0.212 234 D C 1.177 177.390 176.300 -0.145 0.000 0.968 234 D CA 0.961 54.921 54.000 -0.067 0.000 0.882 234 D CB -0.726 39.976 40.800 -0.163 0.000 0.918 234 D HN 0.360 nan 8.370 nan 0.000 0.503 235 Y N -0.301 120.015 120.300 0.026 0.000 2.468 235 Y HA 0.186 4.734 4.550 -0.003 0.000 0.268 235 Y C 0.545 176.458 175.900 0.021 0.000 1.177 235 Y CA -0.887 57.237 58.100 0.040 0.000 1.265 235 Y CB 0.125 38.624 38.460 0.064 0.000 1.103 235 Y HN -0.111 nan 8.280 nan 0.000 0.522 236 L N 2.012 123.304 121.223 0.115 0.000 2.559 236 L HA -0.037 4.301 4.340 -0.003 0.000 0.274 236 L C 0.538 177.439 176.870 0.053 0.000 1.205 236 L CA 0.293 55.171 54.840 0.063 0.000 0.907 236 L CB -0.128 41.945 42.059 0.023 0.000 1.153 236 L HN 0.405 nan 8.230 nan 0.000 0.490 237 N N 2.547 121.278 118.700 0.052 0.000 2.878 237 N HA -0.191 4.547 4.740 -0.003 0.000 0.247 237 N C -0.439 175.103 175.510 0.054 0.000 1.021 237 N CA 0.916 53.991 53.050 0.042 0.000 0.873 237 N CB -1.187 37.313 38.487 0.022 0.000 1.128 237 N HN 0.373 nan 8.380 nan 0.000 0.571 238 I N 1.893 122.515 120.570 0.087 0.000 2.441 238 I HA 0.234 4.402 4.170 -0.003 0.000 0.287 238 I C -1.606 174.569 176.117 0.097 0.000 1.049 238 I CA -1.993 59.367 61.300 0.100 0.000 1.381 238 I CB 0.229 38.331 38.000 0.170 0.000 1.409 238 I HN -0.090 nan 8.210 nan 0.000 0.523 239 P HA 0.392 nan 4.420 nan 0.000 0.286 239 P C -0.634 176.722 177.300 0.094 0.000 1.261 239 P CA -0.487 62.660 63.100 0.079 0.000 0.821 239 P CB 1.472 33.204 31.700 0.053 0.000 1.013 240 I N 2.676 123.319 120.570 0.121 0.000 2.297 240 I HA 0.176 4.343 4.170 -0.003 0.000 0.291 240 I C 1.338 177.593 176.117 0.229 0.000 1.033 240 I CA 0.032 61.414 61.300 0.137 0.000 1.253 240 I CB 1.017 39.104 38.000 0.145 0.000 1.396 240 I HN 0.424 nan 8.210 nan 0.000 0.476 241 T N 0.571 115.230 114.554 0.174 0.000 3.043 241 T HA 0.335 4.683 4.350 -0.003 0.000 0.272 241 T C 0.466 175.293 174.700 0.211 0.000 0.990 241 T CA -0.289 61.926 62.100 0.193 0.000 0.897 241 T CB 0.570 69.480 68.868 0.070 0.000 1.111 241 T HN 0.601 nan 8.240 nan 0.000 0.529 242 G N -0.238 108.628 108.800 0.110 0.000 2.682 242 G HA2 0.554 4.512 3.960 -0.003 0.000 0.300 242 G HA3 0.554 4.512 3.960 -0.003 0.000 0.300 242 G C -1.695 173.061 174.900 -0.240 0.000 1.391 242 G CA -0.717 44.384 45.100 0.003 0.000 0.990 242 G HN 0.377 nan 8.290 nan 0.000 0.501 243 C N 2.637 121.748 119.300 -0.314 0.000 2.752 243 C HA 0.842 5.299 4.460 -0.003 0.000 0.360 243 C C -0.908 173.950 174.990 -0.220 0.000 1.081 243 C CA -0.500 58.253 59.018 -0.441 0.000 1.272 243 C CB -0.178 26.956 27.740 -1.009 0.000 1.754 243 C HN 0.888 nan 8.230 nan 0.000 0.483 244 I N 3.743 124.213 120.570 -0.166 0.000 2.842 244 I HA 0.637 4.805 4.170 -0.003 0.000 0.297 244 I C 0.424 176.478 176.117 -0.104 0.000 1.380 244 I CA -0.033 61.201 61.300 -0.109 0.000 1.018 244 I CB 2.055 39.997 38.000 -0.098 0.000 1.311 244 I HN 0.869 nan 8.210 nan 0.000 0.439 245 G N 3.184 111.925 108.800 -0.099 0.000 2.491 245 G HA2 0.077 4.035 3.960 -0.003 0.000 0.238 245 G HA3 0.077 4.035 3.960 -0.003 0.000 0.238 245 G C 0.602 175.423 174.900 -0.131 0.000 1.277 245 G CA 0.417 45.442 45.100 -0.125 0.000 0.851 245 G HN 0.852 nan 8.290 nan 0.000 0.573 246 D N 0.738 121.045 120.400 -0.155 0.000 2.123 246 D HA -0.181 4.457 4.640 -0.003 0.000 0.196 246 D C 1.835 178.045 176.300 -0.150 0.000 0.992 246 D CA 1.312 55.227 54.000 -0.141 0.000 0.833 246 D CB -0.100 40.624 40.800 -0.126 0.000 0.954 246 D HN 0.352 nan 8.370 nan 0.000 0.455 247 Q N -0.049 119.623 119.800 -0.213 0.000 2.137 247 Q HA -0.032 4.306 4.340 -0.003 0.000 0.198 247 Q C 2.308 178.258 176.000 -0.083 0.000 0.960 247 Q CA 0.997 56.696 55.803 -0.173 0.000 0.847 247 Q CB -0.368 28.206 28.738 -0.274 0.000 0.915 247 Q HN 0.453 nan 8.270 nan 0.000 0.448 248 Q N 0.219 119.974 119.800 -0.074 0.000 2.135 248 Q HA -0.099 4.239 4.340 -0.003 0.000 0.204 248 Q C 2.189 178.183 176.000 -0.010 0.000 0.981 248 Q CA 1.558 57.355 55.803 -0.010 0.000 0.856 248 Q CB -0.384 28.357 28.738 0.005 0.000 0.902 248 Q HN 0.193 nan 8.270 nan 0.000 0.425 249 S N -0.269 115.397 115.700 -0.058 0.000 2.370 249 S HA -0.218 4.250 4.470 -0.003 0.000 0.226 249 S C 1.914 176.460 174.600 -0.091 0.000 1.033 249 S CA 1.161 59.312 58.200 -0.082 0.000 1.011 249 S CB -0.347 62.794 63.200 -0.099 0.000 0.852 249 S HN 0.519 nan 8.310 nan 0.000 0.457 250 A N 0.065 122.838 122.820 -0.078 0.000 1.972 250 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 250 A C 2.452 179.984 177.584 -0.088 0.000 1.169 250 A CA 1.624 53.616 52.037 -0.075 0.000 0.635 250 A CB -1.311 17.665 19.000 -0.041 0.000 0.810 250 A HN 0.724 nan 8.150 nan 0.000 0.446 251 C N -0.310 118.951 119.300 -0.064 0.000 2.413 251 C HA -0.123 4.334 4.460 -0.003 0.000 0.276 251 C C 2.516 177.381 174.990 -0.209 0.000 1.236 251 C CA 0.888 59.858 59.018 -0.080 0.000 1.735 251 C CB -1.128 26.638 27.740 0.042 0.000 2.031 251 C HN 0.592 nan 8.230 nan 0.000 0.474 252 I N 1.653 122.139 120.570 -0.140 0.000 2.202 252 I HA -0.077 4.091 4.170 -0.003 0.000 0.242 252 I C 2.761 178.737 176.117 -0.235 0.000 1.091 252 I CA 2.179 63.398 61.300 -0.135 0.000 1.368 252 I CB -2.145 35.843 38.000 -0.019 0.000 1.058 252 I HN 0.390 nan 8.210 nan 0.000 0.410 253 G N 0.247 108.916 108.800 -0.219 0.000 2.448 253 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.219 253 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.219 253 G C 1.475 176.205 174.900 -0.283 0.000 1.127 253 G CA 0.223 45.159 45.100 -0.273 0.000 0.766 253 G HN 0.386 nan 8.290 nan 0.000 0.552 254 Q N -0.549 119.102 119.800 -0.250 0.000 2.425 254 Q HA 0.315 4.653 4.340 -0.003 0.000 0.204 254 Q C 1.602 177.413 176.000 -0.315 0.000 0.933 254 Q CA 0.562 56.239 55.803 -0.210 0.000 0.939 254 Q CB 0.298 28.954 28.738 -0.136 0.000 1.044 254 Q HN 0.544 nan 8.270 nan 0.000 0.513 255 A N 1.424 123.902 122.820 -0.570 0.000 2.791 255 A HA -0.153 4.165 4.320 -0.003 0.000 0.292 255 A C 0.293 177.333 177.584 -0.908 0.000 1.487 255 A CA 0.329 51.764 52.037 -1.004 0.000 0.760 255 A CB -1.995 16.814 19.000 -0.319 0.000 1.031 255 A HN 0.291 nan 8.150 nan 0.000 0.503 256 I N 0.562 120.695 120.570 -0.729 0.000 2.330 256 I HA 0.149 4.317 4.170 -0.003 0.000 0.280 256 I C 0.702 176.717 176.117 -0.172 0.000 1.069 256 I CA 0.187 61.301 61.300 -0.311 0.000 1.873 256 I CB -1.632 36.281 38.000 -0.145 0.000 1.476 256 I HN 0.368 nan 8.210 nan 0.000 0.813 257 F N 0.464 120.451 119.950 0.062 0.000 2.746 257 F HA 0.194 4.719 4.527 -0.003 0.000 0.297 257 F C 0.964 176.823 175.800 0.098 0.000 1.113 257 F CA -0.320 57.742 58.000 0.104 0.000 1.367 257 F CB -0.011 38.976 39.000 -0.022 0.000 1.111 257 F HN 0.166 nan 8.300 nan 0.000 0.590 258 D N 0.585 121.102 120.400 0.195 0.000 2.181 258 D HA 0.066 4.704 4.640 -0.003 0.000 0.248 258 D C -0.043 176.311 176.300 0.090 0.000 1.020 258 D CA -0.453 53.623 54.000 0.126 0.000 0.891 258 D CB 1.088 41.941 40.800 0.088 0.000 1.187 258 D HN 0.108 nan 8.370 nan 0.000 0.443 259 E N -0.025 120.216 120.200 0.069 0.000 2.465 259 E HA 0.182 4.530 4.350 -0.003 0.000 0.260 259 E C 0.901 177.528 176.600 0.046 0.000 0.980 259 E CA 0.625 57.055 56.400 0.049 0.000 0.927 259 E CB 0.156 29.878 29.700 0.036 0.000 0.934 259 E HN 0.686 nan 8.360 nan 0.000 0.459 260 G N 3.780 112.602 108.800 0.037 0.000 2.241 260 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.244 260 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.244 260 G C 0.026 174.947 174.900 0.034 0.000 0.998 260 G CA 0.222 45.343 45.100 0.034 0.000 0.621 260 G HN 0.606 nan 8.290 nan 0.000 0.519 261 E N 0.822 121.044 120.200 0.037 0.000 2.354 261 E HA 0.570 4.918 4.350 -0.003 0.000 0.269 261 E C 0.280 176.889 176.600 0.014 0.000 1.036 261 E CA 0.373 56.788 56.400 0.025 0.000 0.876 261 E CB 1.313 31.023 29.700 0.016 0.000 1.009 261 E HN 0.808 nan 8.360 nan 0.000 0.416 262 A N 2.711 125.534 122.820 0.006 0.000 2.449 262 A HA 0.579 4.897 4.320 -0.003 0.000 0.302 262 A C -1.115 176.467 177.584 -0.004 0.000 1.048 262 A CA -0.934 51.104 52.037 0.002 0.000 0.708 262 A CB 1.363 20.364 19.000 0.001 0.000 1.274 262 A HN 0.546 nan 8.150 nan 0.000 0.410 263 K N -0.694 119.703 120.400 -0.004 0.000 2.443 263 K HA 0.788 5.106 4.320 -0.003 0.000 0.251 263 K C -1.117 175.481 176.600 -0.003 0.000 0.972 263 K CA -0.554 55.732 56.287 -0.002 0.000 0.833 263 K CB 1.563 34.055 32.500 -0.013 0.000 1.317 263 K HN 0.908 nan 8.250 nan 0.000 0.441 264 C N 1.671 120.971 119.300 -0.000 0.000 2.446 264 C HA 0.660 5.118 4.460 -0.003 0.000 0.329 264 C C -1.056 173.908 174.990 -0.045 0.000 1.166 264 C CA -0.062 58.913 59.018 -0.071 0.000 1.341 264 C CB 0.578 28.235 27.740 -0.139 0.000 1.970 264 C HN 0.842 nan 8.230 nan 0.000 0.452 265 T N 5.665 120.184 114.554 -0.060 0.000 2.771 265 T HA 0.448 4.796 4.350 -0.003 0.000 0.281 265 T C -1.127 173.545 174.700 -0.046 0.000 0.982 265 T CA 0.083 62.210 62.100 0.046 0.000 0.978 265 T CB 0.491 69.420 68.868 0.102 0.000 0.930 265 T HN 0.596 nan 8.240 nan 0.000 0.447 266 Y N 2.005 122.358 120.300 0.087 0.000 2.385 266 Y HA 0.600 5.148 4.550 -0.003 0.000 0.341 266 Y C 0.946 176.898 175.900 0.086 0.000 0.965 266 Y CA -0.428 57.721 58.100 0.081 0.000 1.180 266 Y CB 1.244 39.766 38.460 0.103 0.000 1.139 266 Y HN 0.897 nan 8.280 nan 0.000 0.502 267 G N 0.451 109.381 108.800 0.217 0.000 3.100 267 G HA2 0.098 4.056 3.960 -0.003 0.000 0.174 267 G HA3 0.098 4.056 3.960 -0.003 0.000 0.174 267 G C 0.628 175.642 174.900 0.189 0.000 1.136 267 G CA -0.246 44.972 45.100 0.196 0.000 0.881 267 G HN 0.312 nan 8.290 nan 0.000 0.616 268 T N 0.457 115.155 114.554 0.240 0.000 2.699 268 T HA 0.117 4.465 4.350 -0.003 0.000 0.268 268 T C 1.227 176.105 174.700 0.298 0.000 1.036 268 T CA 1.810 64.074 62.100 0.273 0.000 1.147 268 T CB -0.487 68.601 68.868 0.367 0.000 0.862 268 T HN 0.746 nan 8.240 nan 0.000 0.446 269 G N -0.390 108.637 108.800 0.377 0.000 2.932 269 G HA2 0.581 4.539 3.960 -0.003 0.000 0.283 269 G HA3 0.581 4.539 3.960 -0.003 0.000 0.283 269 G C -1.562 173.183 174.900 -0.258 0.000 1.336 269 G CA -0.532 44.616 45.100 0.081 0.000 1.056 269 G HN 0.169 nan 8.290 nan 0.000 0.522 270 V N 0.070 119.528 119.914 -0.760 0.000 2.540 270 V HA 0.609 4.727 4.120 -0.003 0.000 0.302 270 V C -1.339 174.086 176.094 -1.116 0.000 1.035 270 V CA -0.462 61.423 62.300 -0.692 0.000 0.873 270 V CB 1.142 32.658 31.823 -0.513 0.000 0.992 270 V HN 0.518 nan 8.190 nan 0.000 0.428 271 F N 4.785 124.612 119.950 -0.205 0.000 2.536 271 F HA 0.582 5.107 4.527 -0.003 0.000 0.322 271 F C -0.343 175.380 175.800 -0.128 0.000 1.144 271 F CA -0.481 57.436 58.000 -0.138 0.000 0.924 271 F CB 1.766 40.700 39.000 -0.110 0.000 1.181 271 F HN 0.282 nan 8.300 nan 0.000 0.438 272 L N 5.161 126.393 121.223 0.016 0.000 2.287 272 L HA 0.698 5.036 4.340 -0.003 0.000 0.287 272 L C -1.627 175.275 176.870 0.053 0.000 1.022 272 L CA -0.729 54.108 54.840 -0.006 0.000 0.814 272 L CB 0.906 42.932 42.059 -0.055 0.000 1.217 272 L HN 0.563 nan 8.230 nan 0.000 0.420 273 L N 6.176 127.427 121.223 0.046 0.000 2.365 273 L HA 0.558 4.896 4.340 -0.003 0.000 0.273 273 L C -0.505 176.385 176.870 0.033 0.000 1.000 273 L CA -0.091 54.780 54.840 0.052 0.000 0.819 273 L CB 1.910 44.003 42.059 0.057 0.000 1.284 273 L HN 0.516 nan 8.230 nan 0.000 0.418 274 I N 2.682 123.272 120.570 0.034 0.000 2.433 274 I HA 0.398 4.566 4.170 -0.003 0.000 0.292 274 I C -0.533 175.602 176.117 0.029 0.000 1.001 274 I CA -0.538 60.777 61.300 0.025 0.000 1.119 274 I CB 1.350 39.361 38.000 0.017 0.000 1.289 274 I HN 0.620 nan 8.210 nan 0.000 0.438 275 N N 4.648 123.367 118.700 0.032 0.000 2.442 275 N HA 0.073 4.811 4.740 -0.003 0.000 0.265 275 N C 0.381 175.907 175.510 0.026 0.000 1.138 275 N CA 0.179 53.248 53.050 0.032 0.000 0.956 275 N CB 1.152 39.678 38.487 0.064 0.000 1.067 275 N HN 0.725 nan 8.380 nan 0.000 0.474 276 T N 0.704 115.272 114.554 0.023 0.000 3.176 276 T HA 0.354 4.702 4.350 -0.003 0.000 0.263 276 T C 1.055 175.769 174.700 0.023 0.000 1.021 276 T CA 0.151 62.262 62.100 0.019 0.000 0.905 276 T CB -0.365 68.507 68.868 0.006 0.000 1.057 276 T HN 0.665 nan 8.240 nan 0.000 0.558 277 G N 2.458 111.271 108.800 0.021 0.000 2.564 277 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.273 277 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.273 277 G C 0.422 175.346 174.900 0.041 0.000 1.242 277 G CA 0.248 45.358 45.100 0.018 0.000 0.951 277 G HN 0.454 nan 8.290 nan 0.000 0.564 278 E N 0.737 120.964 120.200 0.045 0.000 2.482 278 E HA 0.042 4.390 4.350 -0.003 0.000 0.196 278 E C 1.244 177.911 176.600 0.112 0.000 1.047 278 E CA 0.516 56.972 56.400 0.094 0.000 0.869 278 E CB 0.130 29.856 29.700 0.044 0.000 0.836 278 E HN 0.408 nan 8.360 nan 0.000 0.520 279 K N 1.637 122.053 120.400 0.027 0.000 2.234 279 K HA 0.181 4.499 4.320 -0.003 0.000 0.282 279 K C -0.652 175.803 176.600 -0.242 0.000 1.039 279 K CA -0.298 55.936 56.287 -0.087 0.000 0.928 279 K CB 1.163 33.624 32.500 -0.064 0.000 1.039 279 K HN -0.186 nan 8.250 nan 0.000 0.470 280 V N 5.187 124.804 119.914 -0.494 0.000 2.427 280 V HA 0.094 4.212 4.120 -0.003 0.000 0.268 280 V C -0.219 175.555 176.094 -0.533 0.000 1.046 280 V CA -0.543 61.292 62.300 -0.775 0.000 0.970 280 V CB 1.074 32.316 31.823 -0.968 0.000 1.001 280 V HN 0.461 nan 8.190 nan 0.000 0.476 281 V N 6.499 126.157 119.914 -0.426 0.000 2.347 281 V HA 0.376 4.494 4.120 -0.003 0.000 0.280 281 V C -0.677 175.240 176.094 -0.296 0.000 1.021 281 V CA -0.795 61.348 62.300 -0.261 0.000 0.847 281 V CB 1.036 32.789 31.823 -0.117 0.000 0.990 281 V HN 0.688 nan 8.190 nan 0.000 0.444 282 Y N 2.504 122.759 120.300 -0.076 0.000 2.350 282 Y HA 0.374 4.922 4.550 -0.003 0.000 0.340 282 Y C 1.014 176.879 175.900 -0.059 0.000 1.006 282 Y CA 0.036 58.090 58.100 -0.076 0.000 1.166 282 Y CB 1.540 39.953 38.460 -0.077 0.000 1.168 282 Y HN 0.628 nan 8.280 nan 0.000 0.502 283 S N 1.214 116.961 115.700 0.078 0.000 2.576 283 S HA 0.113 4.581 4.470 -0.003 0.000 0.276 283 S C 1.070 175.689 174.600 0.032 0.000 1.339 283 S CA 0.009 58.233 58.200 0.040 0.000 1.039 283 S CB 0.361 63.576 63.200 0.026 0.000 0.902 283 S HN 0.838 nan 8.310 nan 0.000 0.516 284 T N 0.091 114.673 114.554 0.046 0.000 3.092 284 T HA 0.209 4.557 4.350 -0.003 0.000 0.258 284 T C 0.546 175.293 174.700 0.077 0.000 1.031 284 T CA -0.213 61.922 62.100 0.059 0.000 0.925 284 T CB -0.594 68.307 68.868 0.055 0.000 1.036 284 T HN 0.494 nan 8.240 nan 0.000 0.544 285 C N 1.400 120.747 119.300 0.078 0.000 2.969 285 C HA 0.765 5.223 4.460 -0.003 0.000 0.260 285 C C 1.886 176.959 174.990 0.139 0.000 1.618 285 C CA -0.596 58.480 59.018 0.097 0.000 1.774 285 C CB -0.793 26.991 27.740 0.073 0.000 3.063 285 C HN 0.826 nan 8.230 nan 0.000 0.506 286 G N 1.380 110.282 108.800 0.170 0.000 2.143 286 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.249 286 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.249 286 G C -0.083 175.053 174.900 0.394 0.000 0.981 286 G CA 0.111 45.407 45.100 0.326 0.000 0.665 286 G HN 0.544 nan 8.290 nan 0.000 0.528 287 L N -0.001 121.346 121.223 0.207 0.000 2.375 287 L HA 0.652 4.990 4.340 -0.003 0.000 0.268 287 L C 0.984 177.934 176.870 0.134 0.000 1.058 287 L CA -1.147 53.819 54.840 0.210 0.000 0.803 287 L CB 1.293 43.431 42.059 0.131 0.000 1.212 287 L HN 0.011 nan 8.230 nan 0.000 0.451 288 I N 0.578 121.255 120.570 0.179 0.000 2.385 288 I HA 0.161 4.329 4.170 -0.003 0.000 0.294 288 I C 0.041 176.219 176.117 0.103 0.000 0.988 288 I CA -0.269 61.096 61.300 0.109 0.000 1.265 288 I CB 1.752 39.883 38.000 0.219 0.000 1.388 288 I HN 0.557 nan 8.210 nan 0.000 0.480 289 T N 4.234 118.823 114.554 0.057 0.000 2.761 289 T HA 0.277 4.624 4.350 -0.003 0.000 0.296 289 T C 0.024 174.795 174.700 0.118 0.000 0.934 289 T CA -0.089 62.032 62.100 0.036 0.000 1.091 289 T CB 0.902 69.718 68.868 -0.087 0.000 0.896 289 T HN 0.653 nan 8.240 nan 0.000 0.515 290 T N 2.327 116.965 114.554 0.141 0.000 2.841 290 T HA 0.561 4.909 4.350 -0.003 0.000 0.296 290 T C -0.866 173.904 174.700 0.116 0.000 1.166 290 T CA -0.864 61.323 62.100 0.144 0.000 1.007 290 T CB 0.778 69.721 68.868 0.125 0.000 1.253 290 T HN 0.320 nan 8.240 nan 0.000 0.511 291 I N 2.489 123.057 120.570 -0.003 0.000 2.441 291 I HA 0.215 4.383 4.170 -0.003 0.000 0.287 291 I C 1.710 177.739 176.117 -0.146 0.000 1.049 291 I CA -0.085 61.096 61.300 -0.199 0.000 1.381 291 I CB 0.669 38.532 38.000 -0.230 0.000 1.409 291 I HN 0.825 nan 8.210 nan 0.000 0.523 292 C N 7.503 126.660 119.300 -0.237 0.000 2.544 292 C HA 0.058 4.516 4.460 -0.003 0.000 0.280 292 C C 0.298 175.282 174.990 -0.010 0.000 1.295 292 C CA 0.553 59.485 59.018 -0.144 0.000 1.702 292 C CB -0.379 27.195 27.740 -0.275 0.000 2.090 292 C HN 0.766 nan 8.230 nan 0.000 0.493 293 Y N -1.396 118.898 120.300 -0.011 0.000 2.687 293 Y HA 0.526 5.073 4.550 -0.003 0.000 0.338 293 Y C -0.845 175.087 175.900 0.053 0.000 1.189 293 Y CA -1.333 56.811 58.100 0.073 0.000 1.097 293 Y CB 0.423 39.054 38.460 0.284 0.000 1.342 293 Y HN 0.057 nan 8.280 nan 0.000 0.461 294 K N 2.187 122.770 120.400 0.305 0.000 2.761 294 K HA 0.353 4.671 4.320 -0.003 0.000 0.257 294 K C -1.163 175.635 176.600 0.331 0.000 1.053 294 K CA -0.544 55.876 56.287 0.222 0.000 1.035 294 K CB 0.496 33.008 32.500 0.019 0.000 1.267 294 K HN 0.602 nan 8.250 nan 0.000 0.505 295 F N 0.992 120.992 119.950 0.084 0.000 2.060 295 F HA 0.014 4.539 4.527 -0.003 0.000 0.295 295 F C 1.003 176.806 175.800 0.004 0.000 1.120 295 F CA 0.783 58.804 58.000 0.035 0.000 1.205 295 F CB -0.117 38.879 39.000 -0.007 0.000 0.986 295 F HN 0.442 nan 8.300 nan 0.000 0.470 296 N N 0.201 119.015 118.700 0.190 0.000 2.404 296 N HA 0.086 4.823 4.740 -0.003 0.000 0.297 296 N C 0.516 176.044 175.510 0.030 0.000 1.163 296 N CA -0.430 52.665 53.050 0.074 0.000 0.864 296 N CB 1.147 39.667 38.487 0.056 0.000 1.247 296 N HN -0.075 nan 8.380 nan 0.000 0.510 297 D N 0.286 120.684 120.400 -0.004 0.000 2.149 297 D HA -0.122 4.516 4.640 -0.003 0.000 0.198 297 D C 0.590 176.883 176.300 -0.012 0.000 0.990 297 D CA 1.414 55.403 54.000 -0.019 0.000 0.839 297 D CB 0.091 40.870 40.800 -0.035 0.000 0.948 297 D HN 0.412 nan 8.370 nan 0.000 0.460 298 N N 1.108 119.803 118.700 -0.008 0.000 2.461 298 N HA -0.035 4.703 4.740 -0.003 0.000 0.188 298 N C -0.328 175.177 175.510 -0.009 0.000 1.134 298 N CA 0.341 53.386 53.050 -0.009 0.000 0.878 298 N CB 0.148 38.630 38.487 -0.010 0.000 0.972 298 N HN 0.188 nan 8.380 nan 0.000 0.456 299 D N 1.039 121.436 120.400 -0.005 0.000 2.345 299 D HA 0.100 4.738 4.640 -0.003 0.000 0.247 299 D C 0.429 176.718 176.300 -0.019 0.000 1.108 299 D CA 0.113 54.106 54.000 -0.011 0.000 0.894 299 D CB 1.218 42.019 40.800 0.002 0.000 1.203 299 D HN -0.075 nan 8.370 nan 0.000 0.430 300 K N 2.796 123.182 120.400 -0.024 0.000 2.350 300 K HA 0.170 4.487 4.320 -0.003 0.000 0.279 300 K C -2.026 174.532 176.600 -0.071 0.000 1.027 300 K CA -1.139 55.133 56.287 -0.026 0.000 0.969 300 K CB 0.373 32.869 32.500 -0.006 0.000 0.954 300 K HN 0.271 nan 8.250 nan 0.000 0.474 301 P HA 0.038 nan 4.420 nan 0.000 0.272 301 P C -0.963 176.118 177.300 -0.366 0.000 1.223 301 P CA -0.144 62.779 63.100 -0.295 0.000 0.784 301 P CB 0.625 32.038 31.700 -0.478 0.000 0.923 302 K N 2.188 122.279 120.400 -0.515 0.000 2.183 302 K HA 0.347 4.665 4.320 -0.003 0.000 0.274 302 K C -0.077 176.169 176.600 -0.590 0.000 1.009 302 K CA -0.459 55.519 56.287 -0.514 0.000 0.888 302 K CB 0.432 32.480 32.500 -0.753 0.000 1.078 302 K HN 0.428 nan 8.250 nan 0.000 0.459 303 Y N 0.052 120.220 120.300 -0.220 0.000 2.458 303 Y HA 0.572 5.120 4.550 -0.003 0.000 0.322 303 Y C 0.524 176.347 175.900 -0.128 0.000 1.259 303 Y CA -0.498 57.506 58.100 -0.161 0.000 1.302 303 Y CB 1.606 39.981 38.460 -0.142 0.000 1.314 303 Y HN 0.633 nan 8.280 nan 0.000 0.509 304 A N 0.956 123.837 122.820 0.102 0.000 2.587 304 A HA 0.759 5.076 4.320 -0.003 0.000 0.293 304 A C -1.929 175.693 177.584 0.062 0.000 1.087 304 A CA -0.786 51.283 52.037 0.055 0.000 0.692 304 A CB 1.184 20.205 19.000 0.035 0.000 1.291 304 A HN 0.671 nan 8.150 nan 0.000 0.407 305 L N 0.936 122.189 121.223 0.050 0.000 2.317 305 L HA 0.638 4.976 4.340 -0.003 0.000 0.281 305 L C 0.066 176.989 176.870 0.088 0.000 1.024 305 L CA -0.305 54.572 54.840 0.061 0.000 0.810 305 L CB 1.787 43.870 42.059 0.041 0.000 1.240 305 L HN 0.898 nan 8.230 nan 0.000 0.427 306 E N 1.517 121.796 120.200 0.131 0.000 2.248 306 E HA 0.578 4.926 4.350 -0.003 0.000 0.267 306 E C -0.906 175.817 176.600 0.206 0.000 0.877 306 E CA -0.703 55.801 56.400 0.172 0.000 0.759 306 E CB 2.160 31.998 29.700 0.231 0.000 1.182 306 E HN 0.681 nan 8.360 nan 0.000 0.418 307 G N 1.995 110.889 108.800 0.156 0.000 2.422 307 G HA2 0.448 4.405 3.960 -0.003 0.000 0.317 307 G HA3 0.448 4.405 3.960 -0.003 0.000 0.317 307 G C -0.928 174.018 174.900 0.076 0.000 1.210 307 G CA -0.463 44.709 45.100 0.120 0.000 0.930 307 G HN 0.362 nan 8.290 nan 0.000 0.468 308 S N 1.320 117.070 115.700 0.084 0.000 2.454 308 S HA 0.585 5.053 4.470 -0.003 0.000 0.306 308 S C -0.305 174.086 174.600 -0.348 0.000 1.100 308 S CA -0.418 57.742 58.200 -0.067 0.000 1.087 308 S CB 1.428 64.806 63.200 0.297 0.000 1.019 308 S HN 0.498 nan 8.310 nan 0.000 0.480 309 I N 2.108 122.303 120.570 -0.625 0.000 2.389 309 I HA 0.371 4.539 4.170 -0.003 0.000 0.288 309 I C 1.240 177.016 176.117 -0.568 0.000 0.999 309 I CA -0.604 60.401 61.300 -0.491 0.000 1.129 309 I CB 1.810 39.587 38.000 -0.370 0.000 1.288 309 I HN 0.859 nan 8.210 nan 0.000 0.444 310 G N 3.642 112.088 108.800 -0.591 0.000 2.453 310 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.215 310 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.215 310 G C 0.593 175.424 174.900 -0.114 0.000 1.147 310 G CA 0.417 45.230 45.100 -0.479 0.000 0.802 310 G HN 0.503 nan 8.290 nan 0.000 0.535 311 T N 1.098 115.614 114.554 -0.062 0.000 2.801 311 T HA 0.668 5.016 4.350 -0.003 0.000 0.306 311 T C 0.393 175.099 174.700 0.011 0.000 1.020 311 T CA 0.129 62.253 62.100 0.039 0.000 0.948 311 T CB 1.525 70.480 68.868 0.146 0.000 0.962 311 T HN 0.330 nan 8.240 nan 0.000 0.465 312 A N 3.100 125.935 122.820 0.025 0.000 1.958 312 A HA 0.778 5.096 4.320 -0.003 0.000 0.185 312 A C 2.044 179.646 177.584 0.029 0.000 1.833 312 A CA 0.388 52.440 52.037 0.025 0.000 1.630 312 A CB -0.738 18.275 19.000 0.023 0.000 1.437 312 A HN 0.671 nan 8.150 nan 0.000 0.732 313 G N 0.696 109.529 108.800 0.055 0.000 2.450 313 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.220 313 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.220 313 G C 1.840 176.778 174.900 0.063 0.000 1.130 313 G CA 2.375 47.506 45.100 0.052 0.000 0.760 313 G HN 1.172 nan 8.290 nan 0.000 0.557 314 S N 0.735 116.486 115.700 0.085 0.000 2.374 314 S HA -0.052 4.416 4.470 -0.003 0.000 0.227 314 S C 2.458 177.074 174.600 0.027 0.000 1.037 314 S CA 1.710 59.954 58.200 0.073 0.000 1.024 314 S CB -0.974 62.263 63.200 0.062 0.000 0.861 314 S HN 0.461 nan 8.310 nan 0.000 0.456 315 G N 1.226 110.040 108.800 0.023 0.000 2.402 315 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.216 315 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.216 315 G C 1.456 176.404 174.900 0.081 0.000 1.162 315 G CA 0.893 46.005 45.100 0.020 0.000 0.777 315 G HN 0.490 nan 8.290 nan 0.000 0.539 316 V N 1.214 121.153 119.914 0.042 0.000 2.343 316 V HA -0.184 3.934 4.120 -0.003 0.000 0.247 316 V C 3.104 179.228 176.094 0.050 0.000 1.051 316 V CA 2.163 64.484 62.300 0.036 0.000 1.036 316 V CB -0.572 31.241 31.823 -0.018 0.000 0.654 316 V HN 0.349 nan 8.190 nan 0.000 0.451 317 S N -1.392 114.336 115.700 0.046 0.000 2.383 317 S HA -0.275 4.193 4.470 -0.003 0.000 0.229 317 S C 1.501 176.122 174.600 0.035 0.000 1.030 317 S CA 1.958 60.177 58.200 0.031 0.000 1.002 317 S CB -0.468 62.755 63.200 0.037 0.000 0.829 317 S HN 0.791 nan 8.310 nan 0.000 0.467 318 W N 2.168 123.374 121.300 -0.157 0.000 2.379 318 W HA -0.028 4.630 4.660 -0.003 0.000 0.307 318 W C 1.686 178.145 176.519 -0.100 0.000 1.200 318 W CA 0.956 58.175 57.345 -0.209 0.000 1.297 318 W CB -0.424 28.744 29.460 -0.485 0.000 1.140 318 W HN 0.176 nan 8.180 nan 0.000 0.507 319 L N 0.134 121.495 121.223 0.231 0.000 2.042 319 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 319 L C 2.484 179.303 176.870 -0.086 0.000 1.076 319 L CA 1.349 56.244 54.840 0.093 0.000 0.749 319 L CB -1.324 40.852 42.059 0.195 0.000 0.893 319 L HN 0.130 nan 8.230 nan 0.000 0.432 320 L N 0.371 121.558 121.223 -0.060 0.000 2.017 320 L HA -0.247 4.091 4.340 -0.003 0.000 0.208 320 L C 2.620 179.405 176.870 -0.142 0.000 1.073 320 L CA 1.916 56.707 54.840 -0.082 0.000 0.745 320 L CB -0.587 41.440 42.059 -0.052 0.000 0.894 320 L HN 0.157 nan 8.230 nan 0.000 0.432 321 K N -0.554 119.731 120.400 -0.192 0.000 2.103 321 K HA -0.182 4.136 4.320 -0.003 0.000 0.207 321 K C 1.123 177.547 176.600 -0.292 0.000 1.048 321 K CA 2.045 58.196 56.287 -0.226 0.000 0.930 321 K CB -0.159 32.186 32.500 -0.258 0.000 0.716 321 K HN 0.477 nan 8.250 nan 0.000 0.444 322 N N 0.371 118.808 118.700 -0.438 0.000 2.276 322 N HA 0.049 4.787 4.740 -0.003 0.000 0.212 322 N C -0.791 174.559 175.510 -0.267 0.000 1.127 322 N CA -0.044 52.738 53.050 -0.447 0.000 0.834 322 N CB 0.790 38.775 38.487 -0.838 0.000 1.014 322 N HN 0.075 nan 8.380 nan 0.000 0.491 323 K N -0.876 119.412 120.400 -0.186 0.000 3.446 323 K HA -0.184 4.134 4.320 -0.003 0.000 0.312 323 K C 0.530 177.089 176.600 -0.068 0.000 1.329 323 K CA 0.473 56.696 56.287 -0.106 0.000 0.935 323 K CB -2.050 30.397 32.500 -0.089 0.000 1.281 323 K HN 0.323 nan 8.250 nan 0.000 0.457 324 L N -0.024 121.161 121.223 -0.063 0.000 2.291 324 L HA 0.181 4.519 4.340 -0.003 0.000 0.214 324 L C 1.365 178.245 176.870 0.015 0.000 1.120 324 L CA 0.787 55.631 54.840 0.008 0.000 0.799 324 L CB 0.139 42.246 42.059 0.081 0.000 0.925 324 L HN 0.265 nan 8.230 nan 0.000 0.446 325 I N -1.468 119.098 120.570 -0.007 0.000 2.686 325 I HA 0.153 4.321 4.170 -0.003 0.000 0.295 325 I C -0.128 175.973 176.117 -0.027 0.000 1.114 325 I CA -0.467 60.827 61.300 -0.010 0.000 1.038 325 I CB 1.987 39.986 38.000 -0.001 0.000 1.238 325 I HN -0.151 nan 8.210 nan 0.000 0.420 326 D N 3.607 123.993 120.400 -0.024 0.000 2.249 326 D HA 0.072 4.710 4.640 -0.003 0.000 0.205 326 D C -0.258 176.025 176.300 -0.028 0.000 0.962 326 D CA 1.209 55.193 54.000 -0.027 0.000 0.860 326 D CB 0.353 41.139 40.800 -0.023 0.000 0.955 326 D HN 0.476 nan 8.370 nan 0.000 0.505 327 D N -1.849 118.535 120.400 -0.026 0.000 2.812 327 D HA 0.037 4.675 4.640 -0.003 0.000 0.210 327 D C -2.279 174.005 176.300 -0.027 0.000 1.260 327 D CA -1.138 52.846 54.000 -0.025 0.000 0.817 327 D CB 2.235 43.022 40.800 -0.022 0.000 1.694 327 D HN -0.270 nan 8.370 nan 0.000 0.530 328 P HA -0.126 nan 4.420 nan 0.000 0.221 328 P C 1.235 178.508 177.300 -0.044 0.000 1.145 328 P CA 0.985 64.062 63.100 -0.038 0.000 0.795 328 P CB 0.078 31.759 31.700 -0.033 0.000 0.775 329 S N -0.330 115.351 115.700 -0.032 0.000 2.447 329 S HA -0.117 4.351 4.470 -0.003 0.000 0.233 329 S C 1.778 176.359 174.600 -0.032 0.000 1.006 329 S CA 0.752 58.934 58.200 -0.029 0.000 0.957 329 S CB -0.984 62.205 63.200 -0.019 0.000 0.773 329 S HN 0.245 nan 8.310 nan 0.000 0.507 330 E N 1.506 121.686 120.200 -0.032 0.000 2.347 330 E HA 0.109 4.457 4.350 -0.003 0.000 0.196 330 E C 2.216 178.792 176.600 -0.039 0.000 1.008 330 E CA 0.582 56.964 56.400 -0.031 0.000 0.852 330 E CB -0.335 29.348 29.700 -0.028 0.000 0.783 330 E HN 0.731 nan 8.360 nan 0.000 0.505 331 A N 1.058 123.844 122.820 -0.057 0.000 2.024 331 A HA -0.230 4.088 4.320 -0.003 0.000 0.220 331 A C 2.236 179.782 177.584 -0.064 0.000 1.164 331 A CA 1.781 53.772 52.037 -0.076 0.000 0.643 331 A CB -0.483 18.440 19.000 -0.128 0.000 0.806 331 A HN 0.243 nan 8.150 nan 0.000 0.451 332 S N -0.416 115.255 115.700 -0.048 0.000 2.357 332 S HA -0.159 4.309 4.470 -0.003 0.000 0.221 332 S C 1.697 176.290 174.600 -0.012 0.000 1.031 332 S CA 1.504 59.691 58.200 -0.022 0.000 0.982 332 S CB -0.438 62.757 63.200 -0.008 0.000 0.853 332 S HN 0.553 nan 8.310 nan 0.000 0.458 333 D N 1.409 121.800 120.400 -0.015 0.000 2.097 333 D HA -0.044 4.594 4.640 -0.003 0.000 0.195 333 D C 1.971 178.260 176.300 -0.019 0.000 0.989 333 D CA 1.217 55.210 54.000 -0.012 0.000 0.827 333 D CB -0.486 40.306 40.800 -0.013 0.000 0.966 333 D HN 0.448 nan 8.370 nan 0.000 0.456 334 I N 0.623 121.175 120.570 -0.029 0.000 2.151 334 I HA -0.300 3.868 4.170 -0.003 0.000 0.243 334 I C 2.525 178.622 176.117 -0.033 0.000 1.080 334 I CA 1.036 62.313 61.300 -0.038 0.000 1.339 334 I CB -0.207 37.767 38.000 -0.042 0.000 1.039 334 I HN 0.010 nan 8.210 nan 0.000 0.409 335 M N -0.367 119.217 119.600 -0.027 0.000 2.279 335 M HA -0.174 4.304 4.480 -0.003 0.000 0.264 335 M C 2.152 178.452 176.300 -0.001 0.000 1.062 335 M CA 1.420 56.710 55.300 -0.018 0.000 1.099 335 M CB -0.342 32.252 32.600 -0.011 0.000 1.394 335 M HN 0.211 nan 8.290 nan 0.000 0.426 336 E N 0.543 120.746 120.200 0.005 0.000 2.028 336 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 336 E C 1.991 178.598 176.600 0.012 0.000 0.988 336 E CA 1.001 57.410 56.400 0.015 0.000 0.799 336 E CB -0.196 29.514 29.700 0.016 0.000 0.755 336 E HN 0.430 nan 8.360 nan 0.000 0.447 337 K N 0.241 120.641 120.400 -0.000 0.000 2.148 337 K HA -0.045 4.273 4.320 -0.003 0.000 0.204 337 K C 1.106 177.703 176.600 -0.004 0.000 1.050 337 K CA 0.255 56.540 56.287 -0.004 0.000 0.942 337 K CB -0.269 32.221 32.500 -0.016 0.000 0.724 337 K HN 0.080 nan 8.250 nan 0.000 0.446 338 C N 3.386 122.678 119.300 -0.014 0.000 2.225 338 C HA 0.176 4.634 4.460 -0.003 0.000 0.323 338 C C 1.564 176.573 174.990 0.032 0.000 1.164 338 C CA -0.722 58.293 59.018 -0.005 0.000 1.565 338 C CB -0.494 27.206 27.740 -0.067 0.000 2.124 338 C HN 0.529 nan 8.230 nan 0.000 0.461 339 E N 3.418 123.654 120.200 0.059 0.000 2.371 339 E HA -0.006 4.342 4.350 -0.003 0.000 0.194 339 E C 0.326 176.969 176.600 0.073 0.000 1.012 339 E CA 0.518 56.954 56.400 0.060 0.000 0.860 339 E CB 0.171 29.909 29.700 0.064 0.000 0.811 339 E HN 0.840 nan 8.360 nan 0.000 0.502 340 N N -0.695 118.066 118.700 0.102 0.000 2.853 340 N HA 0.066 4.804 4.740 -0.003 0.000 0.258 340 N C 0.039 175.651 175.510 0.171 0.000 1.444 340 N CA -0.271 52.846 53.050 0.111 0.000 0.837 340 N CB 1.195 39.746 38.487 0.106 0.000 1.489 340 N HN -0.073 nan 8.380 nan 0.000 0.529 341 T N -4.398 110.243 114.554 0.146 0.000 3.122 341 T HA 0.087 4.435 4.350 -0.003 0.000 0.250 341 T C 0.450 175.153 174.700 0.005 0.000 1.067 341 T CA 0.582 62.785 62.100 0.172 0.000 0.966 341 T CB -1.421 67.544 68.868 0.161 0.000 1.002 341 T HN 1.472 nan 8.240 nan 0.000 0.542 342 T N -1.093 113.447 114.554 -0.024 0.000 3.946 342 T HA -0.162 4.186 4.350 -0.003 0.000 0.356 342 T C 1.551 176.228 174.700 -0.037 0.000 0.758 342 T CA 0.927 62.978 62.100 -0.082 0.000 1.911 342 T CB -2.691 66.035 68.868 -0.236 0.000 1.835 342 T HN 2.050 nan 8.240 nan 0.000 0.807 343 G N -1.619 107.199 108.800 0.029 0.000 2.162 343 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.260 343 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.260 343 G C 0.212 175.154 174.900 0.070 0.000 0.976 343 G CA -0.054 45.080 45.100 0.056 0.000 0.655 343 G HN 1.685 nan 8.290 nan 0.000 0.533 344 V N 1.971 121.928 119.914 0.071 0.000 2.655 344 V HA 0.399 4.517 4.120 -0.003 0.000 0.300 344 V C 0.859 177.065 176.094 0.187 0.000 1.044 344 V CA 0.081 62.445 62.300 0.106 0.000 1.095 344 V CB 1.260 33.140 31.823 0.094 0.000 0.952 344 V HN 0.276 nan 8.190 nan 0.000 0.485 345 I N 4.855 125.559 120.570 0.223 0.000 2.545 345 I HA 0.430 4.598 4.170 -0.003 0.000 0.292 345 I C -0.638 175.697 176.117 0.364 0.000 1.040 345 I CA -0.352 61.140 61.300 0.319 0.000 1.068 345 I CB 1.843 39.989 38.000 0.243 0.000 1.251 345 I HN 0.560 nan 8.210 nan 0.000 0.424 346 F N 5.908 126.014 119.950 0.260 0.000 2.403 346 F HA 0.446 4.971 4.527 -0.004 0.000 0.355 346 F C -0.343 175.603 175.800 0.244 0.000 1.119 346 F CA -0.842 57.260 58.000 0.169 0.000 1.007 346 F CB 1.478 40.565 39.000 0.146 0.000 1.194 346 F HN 0.079 nan 8.300 nan 0.000 0.443 347 V N 7.508 127.696 119.914 0.457 0.000 2.356 347 V HA 0.197 4.315 4.120 -0.003 0.000 0.258 347 V C -2.205 174.010 176.094 0.203 0.000 1.065 347 V CA -1.541 60.918 62.300 0.265 0.000 0.935 347 V CB 0.297 32.100 31.823 -0.033 0.000 1.061 347 V HN 0.506 nan 8.190 nan 0.000 0.484 348 P HA 0.418 nan 4.420 nan 0.000 0.262 348 P C -0.108 177.135 177.300 -0.096 0.000 1.620 348 P CA -0.080 62.943 63.100 -0.129 0.000 1.089 348 P CB 0.958 32.581 31.700 -0.129 0.000 1.601 349 A N 2.149 124.814 122.820 -0.259 0.000 2.806 349 A HA 0.317 4.635 4.320 -0.003 0.000 0.266 349 A C 0.770 178.267 177.584 -0.145 0.000 0.926 349 A CA -0.289 51.684 52.037 -0.105 0.000 1.068 349 A CB -0.927 18.034 19.000 -0.066 0.000 1.189 349 A HN 0.167 nan 8.150 nan 0.000 0.481 350 F N 1.173 121.101 119.950 -0.037 0.000 2.120 350 F HA -0.188 4.337 4.527 -0.004 0.000 0.300 350 F C 2.382 178.190 175.800 0.013 0.000 1.095 350 F CA 2.277 60.232 58.000 -0.075 0.000 1.249 350 F CB 0.035 38.937 39.000 -0.163 0.000 0.995 350 F HN 0.456 nan 8.300 nan 0.000 0.480 351 S N -0.749 115.098 115.700 0.246 0.000 2.562 351 S HA 0.593 5.061 4.470 -0.003 0.000 0.246 351 S C 0.514 175.214 174.600 0.167 0.000 1.056 351 S CA -0.022 58.312 58.200 0.223 0.000 1.042 351 S CB -0.324 63.035 63.200 0.266 0.000 0.822 351 S HN 0.677 nan 8.310 nan 0.000 0.465 352 G N 1.067 109.920 108.800 0.089 0.000 2.710 352 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.668 352 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.668 352 G C -0.977 173.942 174.900 0.031 0.000 1.320 352 G CA -0.730 44.368 45.100 -0.003 0.000 0.860 352 G HN 0.563 nan 8.290 nan 0.000 0.538 353 L N 0.563 121.758 121.223 -0.047 0.000 2.307 353 L HA 0.592 4.930 4.340 -0.003 0.000 0.282 353 L C 0.836 177.554 176.870 -0.254 0.000 1.051 353 L CA -0.857 53.960 54.840 -0.038 0.000 0.804 353 L CB 1.253 43.279 42.059 -0.055 0.000 1.197 353 L HN 0.694 nan 8.230 nan 0.000 0.431 354 Y N 1.418 121.429 120.300 -0.482 0.000 3.164 354 Y HA 0.471 5.019 4.550 -0.004 0.000 0.439 354 Y C 1.066 175.985 175.900 -1.635 0.000 1.182 354 Y CA -0.537 56.886 58.100 -1.129 0.000 1.570 354 Y CB 0.034 38.024 38.460 -0.784 0.000 1.411 354 Y HN 0.545 nan 8.280 nan 0.000 0.841 355 A N 1.559 123.681 122.820 -1.164 0.000 2.425 355 A HA 0.218 4.536 4.320 -0.003 0.000 0.249 355 A C -2.033 175.345 177.584 -0.344 0.000 1.084 355 A CA -1.007 50.587 52.037 -0.739 0.000 0.781 355 A CB -0.431 18.516 19.000 -0.088 0.000 1.019 355 A HN 0.447 nan 8.150 nan 0.000 0.490 356 P HA 0.123 nan 4.420 nan 0.000 0.272 356 P C 0.889 178.181 177.300 -0.014 0.000 1.276 356 P CA 0.170 63.231 63.100 -0.065 0.000 0.871 356 P CB 0.411 32.147 31.700 0.059 0.000 1.313 357 R N -1.133 119.301 120.500 -0.111 0.000 2.090 357 R HA -0.028 4.310 4.340 -0.003 0.000 0.228 357 R C 0.110 176.482 176.300 0.120 0.000 1.110 357 R CA 0.481 56.592 56.100 0.018 0.000 0.973 357 R CB -0.648 29.647 30.300 -0.007 0.000 0.869 357 R HN 0.077 nan 8.270 nan 0.000 0.440 358 W N 1.567 122.891 121.300 0.039 0.000 6.010 358 W HA -0.219 4.439 4.660 -0.003 0.000 0.428 358 W C -0.546 175.960 176.519 -0.020 0.000 1.718 358 W CA 0.013 57.358 57.345 0.001 0.000 1.002 358 W CB -0.862 28.627 29.460 0.048 0.000 2.937 358 W HN 0.016 nan 8.180 nan 0.000 1.351 359 R N 1.106 121.651 120.500 0.074 0.000 2.312 359 R HA 0.250 4.588 4.340 -0.003 0.000 0.310 359 R C 1.097 177.393 176.300 -0.007 0.000 1.064 359 R CA 0.342 56.464 56.100 0.036 0.000 0.983 359 R CB 0.931 31.234 30.300 0.006 0.000 1.139 359 R HN 0.256 nan 8.270 nan 0.000 0.536 360 S N 0.256 115.960 115.700 0.005 0.000 2.481 360 S HA -0.127 4.341 4.470 -0.003 0.000 0.231 360 S C 1.085 175.677 174.600 -0.014 0.000 0.996 360 S CA 0.873 59.057 58.200 -0.026 0.000 0.942 360 S CB 0.041 63.228 63.200 -0.022 0.000 0.768 360 S HN 0.531 nan 8.310 nan 0.000 0.520 361 D N 2.434 122.831 120.400 -0.005 0.000 2.317 361 D HA 0.150 4.788 4.640 -0.003 0.000 0.211 361 D C 0.837 177.129 176.300 -0.013 0.000 0.966 361 D CA 0.527 54.525 54.000 -0.003 0.000 0.876 361 D CB -0.592 40.208 40.800 0.000 0.000 0.927 361 D HN 0.519 nan 8.370 nan 0.000 0.519 362 A N 0.765 123.571 122.820 -0.022 0.000 2.498 362 A HA 0.349 4.667 4.320 -0.003 0.000 0.239 362 A C 0.435 177.994 177.584 -0.041 0.000 1.068 362 A CA -0.082 51.934 52.037 -0.036 0.000 0.766 362 A CB 0.400 19.374 19.000 -0.042 0.000 1.003 362 A HN 0.048 nan 8.150 nan 0.000 0.497 363 R N 0.549 121.009 120.500 -0.067 0.000 2.854 363 R HA 0.625 4.963 4.340 -0.003 0.000 0.271 363 R C -0.169 176.015 176.300 -0.193 0.000 0.994 363 R CA -0.396 55.643 56.100 -0.102 0.000 0.945 363 R CB 1.749 32.004 30.300 -0.074 0.000 1.194 363 R HN 0.884 nan 8.270 nan 0.000 0.476 364 A N 1.204 123.810 122.820 -0.358 0.000 2.511 364 A HA 0.404 4.722 4.320 -0.003 0.000 0.242 364 A C -0.430 176.928 177.584 -0.376 0.000 1.069 364 A CA 0.385 52.096 52.037 -0.543 0.000 0.763 364 A CB 0.145 18.286 19.000 -1.430 0.000 1.001 364 A HN 0.590 nan 8.150 nan 0.000 0.498 365 S N 1.023 116.529 115.700 -0.325 0.000 2.546 365 S HA 0.601 5.069 4.470 -0.003 0.000 0.272 365 S C -0.822 173.404 174.600 -0.623 0.000 1.140 365 S CA -0.378 57.543 58.200 -0.465 0.000 0.920 365 S CB 1.215 64.180 63.200 -0.393 0.000 1.083 365 S HN 0.591 nan 8.310 nan 0.000 0.476 366 I N 2.578 122.664 120.570 -0.805 0.000 2.509 366 I HA 0.549 4.717 4.170 -0.003 0.000 0.293 366 I C -1.460 174.234 176.117 -0.705 0.000 1.020 366 I CA -0.735 60.148 61.300 -0.694 0.000 1.088 366 I CB 1.446 39.056 38.000 -0.650 0.000 1.267 366 I HN 0.576 nan 8.210 nan 0.000 0.430 367 Y N 1.865 122.089 120.300 -0.127 0.000 2.536 367 Y HA 0.605 5.153 4.550 -0.003 0.000 0.347 367 Y C 0.937 176.796 175.900 -0.068 0.000 1.000 367 Y CA -0.740 57.303 58.100 -0.095 0.000 1.051 367 Y CB 2.170 40.577 38.460 -0.088 0.000 1.259 367 Y HN 0.773 nan 8.280 nan 0.000 0.468 368 G N 1.255 110.111 108.800 0.092 0.000 2.137 368 G HA2 -0.245 3.712 3.960 -0.003 0.000 0.237 368 G HA3 -0.245 3.712 3.960 -0.003 0.000 0.237 368 G C -0.280 174.607 174.900 -0.022 0.000 1.002 368 G CA -0.350 44.769 45.100 0.033 0.000 0.702 368 G HN 0.444 nan 8.290 nan 0.000 0.515 369 M N 1.426 120.995 119.600 -0.053 0.000 2.235 369 M HA 0.507 4.985 4.480 -0.003 0.000 0.351 369 M C 0.976 177.191 176.300 -0.141 0.000 1.178 369 M CA 0.538 55.787 55.300 -0.085 0.000 1.143 369 M CB 1.093 33.641 32.600 -0.087 0.000 1.530 369 M HN 0.459 nan 8.290 nan 0.000 0.461 370 T N -1.757 112.711 114.554 -0.143 0.000 2.858 370 T HA 0.504 4.851 4.350 -0.003 0.000 0.285 370 T C 0.464 175.062 174.700 -0.169 0.000 1.052 370 T CA -0.804 61.178 62.100 -0.197 0.000 1.009 370 T CB 0.768 69.579 68.868 -0.096 0.000 1.241 370 T HN 0.407 nan 8.240 nan 0.000 0.542 371 F N 1.018 120.969 119.950 0.002 0.000 2.365 371 F HA 0.066 4.593 4.527 0.001 0.000 0.300 371 F C 2.644 178.456 175.800 0.020 0.000 1.090 371 F CA 0.861 58.867 58.000 0.011 0.000 1.408 371 F CB -0.638 38.368 39.000 0.010 0.000 1.060 371 F HN 0.681 nan 8.300 nan 0.000 0.534 372 N N 0.178 118.975 118.700 0.162 0.000 2.381 372 N HA -0.116 4.622 4.740 -0.003 0.000 0.182 372 N C 0.134 175.704 175.510 0.100 0.000 1.025 372 N CA 0.692 53.808 53.050 0.109 0.000 0.888 372 N CB -0.085 38.437 38.487 0.059 0.000 0.965 372 N HN 0.114 nan 8.380 nan 0.000 0.438 373 T N 1.813 116.399 114.554 0.052 0.000 2.902 373 T HA 0.085 4.433 4.350 -0.003 0.000 0.301 373 T C -0.032 174.814 174.700 0.244 0.000 1.012 373 T CA 0.391 62.544 62.100 0.087 0.000 1.151 373 T CB 1.056 69.934 68.868 0.017 0.000 0.946 373 T HN 0.174 nan 8.240 nan 0.000 0.542 374 E N 1.545 122.029 120.200 0.473 0.000 2.299 374 E HA 0.347 4.695 4.350 -0.003 0.000 0.260 374 E C 1.066 177.760 176.600 0.157 0.000 0.944 374 E CA -1.090 55.445 56.400 0.226 0.000 0.815 374 E CB 1.521 31.281 29.700 0.100 0.000 1.252 374 E HN 0.450 nan 8.360 nan 0.000 0.418 375 R N 0.362 120.912 120.500 0.083 0.000 2.119 375 R HA -0.200 4.138 4.340 -0.003 0.000 0.246 375 R C 2.371 178.701 176.300 0.051 0.000 1.146 375 R CA 2.054 58.198 56.100 0.073 0.000 0.962 375 R CB -0.535 29.789 30.300 0.041 0.000 0.863 375 R HN 0.557 nan 8.270 nan 0.000 0.442 376 S N 0.668 116.341 115.700 -0.045 0.000 2.370 376 S HA -0.208 4.260 4.470 -0.003 0.000 0.226 376 S C 1.853 176.408 174.600 -0.075 0.000 1.033 376 S CA 1.202 59.337 58.200 -0.108 0.000 1.011 376 S CB -0.597 62.470 63.200 -0.222 0.000 0.852 376 S HN 0.402 nan 8.310 nan 0.000 0.457 377 H N 1.448 120.558 119.070 0.068 0.000 2.357 377 H HA 0.124 4.678 4.556 -0.004 0.000 0.301 377 H C 2.271 177.668 175.328 0.116 0.000 1.082 377 H CA 1.510 57.604 56.048 0.077 0.000 1.342 377 H CB -0.442 29.362 29.762 0.071 0.000 1.389 377 H HN 0.451 nan 8.280 nan 0.000 0.511 378 I N 0.267 120.994 120.570 0.262 0.000 2.179 378 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 378 I C 2.566 178.885 176.117 0.336 0.000 1.088 378 I CA 0.689 62.168 61.300 0.297 0.000 1.357 378 I CB -0.285 37.871 38.000 0.260 0.000 1.051 378 I HN -0.024 nan 8.210 nan 0.000 0.409 379 V N 0.943 120.989 119.914 0.220 0.000 2.282 379 V HA -0.344 3.774 4.120 -0.003 0.000 0.249 379 V C 2.651 178.798 176.094 0.088 0.000 1.057 379 V CA 2.292 64.678 62.300 0.144 0.000 1.032 379 V CB -0.851 31.016 31.823 0.073 0.000 0.645 379 V HN 0.437 nan 8.190 nan 0.000 0.447 380 R N 0.221 120.765 120.500 0.074 0.000 2.091 380 R HA -0.192 4.146 4.340 -0.003 0.000 0.238 380 R C 2.256 178.588 176.300 0.053 0.000 1.136 380 R CA 1.789 57.906 56.100 0.029 0.000 0.959 380 R CB -0.462 29.852 30.300 0.022 0.000 0.856 380 R HN 0.498 nan 8.270 nan 0.000 0.437 381 A N 1.093 124.012 122.820 0.166 0.000 1.930 381 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 381 A C 2.135 179.857 177.584 0.230 0.000 1.175 381 A CA 1.227 53.410 52.037 0.243 0.000 0.627 381 A CB -0.572 18.637 19.000 0.348 0.000 0.815 381 A HN 0.460 nan 8.150 nan 0.000 0.443 382 L N -0.403 120.899 121.223 0.131 0.000 2.012 382 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 382 L C 2.380 179.230 176.870 -0.033 0.000 1.073 382 L CA 1.611 56.352 54.840 -0.165 0.000 0.748 382 L CB -0.217 41.632 42.059 -0.350 0.000 0.891 382 L HN 0.425 nan 8.230 nan 0.000 0.431 383 L N -0.754 120.468 121.223 -0.001 0.000 2.056 383 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 383 L C 2.550 179.499 176.870 0.132 0.000 1.078 383 L CA 1.294 56.169 54.840 0.057 0.000 0.749 383 L CB -0.658 41.390 42.059 -0.018 0.000 0.901 383 L HN 0.322 nan 8.230 nan 0.000 0.433 384 E N 0.263 120.444 120.200 -0.031 0.000 2.085 384 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 384 E C 2.209 178.846 176.600 0.062 0.000 0.994 384 E CA 1.141 57.455 56.400 -0.143 0.000 0.801 384 E CB -0.324 29.254 29.700 -0.202 0.000 0.743 384 E HN 0.572 nan 8.360 nan 0.000 0.453 385 G N 1.363 110.276 108.800 0.188 0.000 2.462 385 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 385 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 385 G C 1.568 176.437 174.900 -0.051 0.000 1.121 385 G CA 0.556 45.722 45.100 0.111 0.000 0.758 385 G HN 0.137 nan 8.290 nan 0.000 0.559 386 I N 1.295 121.888 120.570 0.038 0.000 2.142 386 I HA -0.191 3.977 4.170 -0.003 0.000 0.240 386 I C 3.307 179.395 176.117 -0.048 0.000 1.078 386 I CA 1.069 62.399 61.300 0.050 0.000 1.343 386 I CB -0.364 37.778 38.000 0.235 0.000 1.046 386 I HN 0.231 nan 8.210 nan 0.000 0.405 387 A N 0.873 123.642 122.820 -0.085 0.000 1.908 387 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 387 A C 2.094 179.451 177.584 -0.378 0.000 1.181 387 A CA 1.708 53.596 52.037 -0.248 0.000 0.627 387 A CB -1.018 17.824 19.000 -0.263 0.000 0.818 387 A HN 0.341 nan 8.150 nan 0.000 0.445 388 F N 0.041 119.699 119.950 -0.486 0.000 2.186 388 F HA -0.151 4.374 4.527 -0.004 0.000 0.299 388 F C 2.718 178.114 175.800 -0.674 0.000 1.090 388 F CA 1.645 59.129 58.000 -0.860 0.000 1.307 388 F CB -0.578 37.281 39.000 -1.903 0.000 1.019 388 F HN 0.300 nan 8.300 nan 0.000 0.489 389 Q N -0.469 119.131 119.800 -0.333 0.000 2.079 389 Q HA -0.198 4.140 4.340 -0.003 0.000 0.200 389 Q C 2.250 178.193 176.000 -0.096 0.000 0.974 389 Q CA 1.274 57.026 55.803 -0.086 0.000 0.840 389 Q CB -0.473 28.247 28.738 -0.031 0.000 0.898 389 Q HN 0.345 nan 8.270 nan 0.000 0.430 390 L N 1.352 122.491 121.223 -0.141 0.000 2.083 390 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 390 L C 1.909 178.712 176.870 -0.112 0.000 1.083 390 L CA 1.830 56.588 54.840 -0.138 0.000 0.752 390 L CB -0.568 41.400 42.059 -0.153 0.000 0.899 390 L HN 0.176 nan 8.230 nan 0.000 0.433 391 N N -0.233 118.393 118.700 -0.124 0.000 2.120 391 N HA -0.216 4.522 4.740 -0.003 0.000 0.188 391 N C 1.727 177.217 175.510 -0.033 0.000 1.024 391 N CA 1.768 54.764 53.050 -0.090 0.000 0.852 391 N CB -0.087 38.340 38.487 -0.101 0.000 1.003 391 N HN 0.511 nan 8.380 nan 0.000 0.424 392 E N -0.201 119.996 120.200 -0.005 0.000 2.085 392 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 392 E C 2.014 178.621 176.600 0.012 0.000 0.994 392 E CA 1.108 57.529 56.400 0.035 0.000 0.801 392 E CB -0.138 29.614 29.700 0.087 0.000 0.743 392 E HN 0.494 nan 8.360 nan 0.000 0.453 393 I N 0.667 121.227 120.570 -0.016 0.000 2.252 393 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 393 I C 2.350 178.461 176.117 -0.010 0.000 1.102 393 I CA 0.735 62.026 61.300 -0.014 0.000 1.385 393 I CB -0.129 37.844 38.000 -0.044 0.000 1.064 393 I HN -0.028 nan 8.210 nan 0.000 0.414 394 V N 0.626 120.523 119.914 -0.029 0.000 2.407 394 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 394 V C 2.032 178.117 176.094 -0.015 0.000 1.055 394 V CA 1.896 64.179 62.300 -0.029 0.000 1.049 394 V CB -0.685 31.110 31.823 -0.046 0.000 0.662 394 V HN 0.397 nan 8.190 nan 0.000 0.455 395 D N 0.020 120.416 120.400 -0.006 0.000 2.117 395 D HA -0.123 4.515 4.640 -0.003 0.000 0.197 395 D C 2.469 178.778 176.300 0.016 0.000 0.987 395 D CA 1.643 55.646 54.000 0.006 0.000 0.829 395 D CB -0.232 40.578 40.800 0.017 0.000 0.961 395 D HN 0.363 nan 8.370 nan 0.000 0.460 396 S N 0.360 116.076 115.700 0.025 0.000 2.368 396 S HA -0.109 4.359 4.470 -0.003 0.000 0.225 396 S C 1.983 176.600 174.600 0.029 0.000 1.030 396 S CA 0.393 58.615 58.200 0.038 0.000 0.999 396 S CB -0.256 62.977 63.200 0.056 0.000 0.844 396 S HN 0.290 nan 8.310 nan 0.000 0.459 397 L N 1.553 122.788 121.223 0.019 0.000 2.017 397 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 397 L C 2.663 179.534 176.870 0.002 0.000 1.073 397 L CA 2.009 56.856 54.840 0.012 0.000 0.745 397 L CB -0.951 41.109 42.059 0.002 0.000 0.894 397 L HN 0.506 nan 8.230 nan 0.000 0.432 398 T N -3.850 110.700 114.554 -0.006 0.000 2.821 398 T HA -0.119 4.229 4.350 -0.003 0.000 0.267 398 T C 1.930 176.628 174.700 -0.004 0.000 1.046 398 T CA 1.327 63.418 62.100 -0.015 0.000 1.139 398 T CB -0.578 68.275 68.868 -0.024 0.000 0.871 398 T HN 0.379 nan 8.240 nan 0.000 0.454 399 S N 1.904 117.608 115.700 0.006 0.000 2.353 399 S HA -0.139 4.329 4.470 -0.003 0.000 0.222 399 S C 1.890 176.499 174.600 0.015 0.000 1.035 399 S CA 1.488 59.696 58.200 0.013 0.000 1.025 399 S CB -0.667 62.546 63.200 0.022 0.000 0.902 399 S HN 0.537 nan 8.310 nan 0.000 0.440 400 D N 0.780 121.191 120.400 0.019 0.000 2.178 400 D HA -0.020 4.618 4.640 -0.003 0.000 0.201 400 D C 1.571 177.876 176.300 0.009 0.000 0.980 400 D CA 0.927 54.938 54.000 0.019 0.000 0.842 400 D CB -0.128 40.686 40.800 0.023 0.000 0.948 400 D HN 0.277 nan 8.370 nan 0.000 0.472 401 M N -1.083 118.519 119.600 0.003 0.000 2.509 401 M HA 0.174 4.652 4.480 -0.003 0.000 0.250 401 M C 1.129 177.427 176.300 -0.003 0.000 1.132 401 M CA 0.380 55.679 55.300 -0.002 0.000 1.080 401 M CB -0.183 32.413 32.600 -0.007 0.000 1.408 401 M HN 0.069 nan 8.290 nan 0.000 0.484 402 G N 2.927 111.726 108.800 -0.002 0.000 2.198 402 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.257 402 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.257 402 G C 0.102 174.998 174.900 -0.006 0.000 1.042 402 G CA 0.582 45.681 45.100 -0.001 0.000 0.791 402 G HN 0.590 nan 8.290 nan 0.000 0.502 403 I N -4.607 115.953 120.570 -0.016 0.000 2.957 403 I HA 0.740 4.908 4.170 -0.003 0.000 0.310 403 I C 0.860 176.956 176.117 -0.034 0.000 1.063 403 I CA -1.213 60.068 61.300 -0.032 0.000 1.033 403 I CB 1.821 39.786 38.000 -0.057 0.000 1.230 403 I HN -0.023 nan 8.210 nan 0.000 0.447 404 E N 1.916 122.090 120.200 -0.042 0.000 2.140 404 E HA 0.079 4.427 4.350 -0.003 0.000 0.191 404 E C -0.185 176.383 176.600 -0.052 0.000 0.973 404 E CA 0.978 57.357 56.400 -0.035 0.000 0.829 404 E CB 0.342 30.027 29.700 -0.024 0.000 0.781 404 E HN 0.720 nan 8.360 nan 0.000 0.466 405 M N -1.093 118.451 119.600 -0.093 0.000 2.578 405 M HA 0.363 4.841 4.480 -0.003 0.000 0.276 405 M C -1.462 174.722 176.300 -0.193 0.000 1.245 405 M CA -0.985 54.248 55.300 -0.112 0.000 0.871 405 M CB 1.467 34.013 32.600 -0.090 0.000 1.722 405 M HN -0.266 nan 8.290 nan 0.000 0.473 406 L N 2.797 123.930 121.223 -0.150 0.000 2.305 406 L HA 0.416 4.754 4.340 -0.003 0.000 0.281 406 L C 1.161 177.929 176.870 -0.170 0.000 1.085 406 L CA 0.453 55.192 54.840 -0.168 0.000 0.813 406 L CB 0.314 42.327 42.059 -0.077 0.000 1.157 406 L HN 0.713 nan 8.230 nan 0.000 0.436 407 H N 3.198 122.271 119.070 0.005 0.000 2.319 407 H HA 0.038 4.592 4.556 -0.003 0.000 0.299 407 H C 0.141 175.472 175.328 0.005 0.000 1.092 407 H CA 1.436 57.488 56.048 0.008 0.000 1.302 407 H CB 0.286 30.053 29.762 0.009 0.000 1.373 407 H HN 0.334 nan 8.280 nan 0.000 0.497 408 V N 0.299 120.271 119.914 0.098 0.000 3.012 408 V HA 0.337 4.455 4.120 -0.003 0.000 0.307 408 V C -1.628 174.480 176.094 0.024 0.000 1.166 408 V CA -0.973 61.357 62.300 0.049 0.000 0.974 408 V CB 2.716 34.568 31.823 0.048 0.000 1.040 408 V HN 0.076 nan 8.190 nan 0.000 0.428 409 L N 5.899 127.131 121.223 0.014 0.000 2.305 409 L HA 0.652 4.990 4.340 -0.003 0.000 0.284 409 L C 0.090 176.977 176.870 0.029 0.000 1.013 409 L CA -0.056 54.792 54.840 0.014 0.000 0.819 409 L CB 1.410 43.472 42.059 0.005 0.000 1.227 409 L HN 0.668 nan 8.230 nan 0.000 0.417 410 R N 4.379 124.895 120.500 0.026 0.000 2.267 410 R HA 0.437 4.775 4.340 -0.003 0.000 0.319 410 R C -0.978 175.361 176.300 0.064 0.000 1.067 410 R CA -0.375 55.747 56.100 0.036 0.000 0.936 410 R CB 0.459 30.765 30.300 0.010 0.000 1.006 410 R HN 0.615 nan 8.270 nan 0.000 0.452 411 C N 2.592 121.954 119.300 0.103 0.000 2.493 411 C HA 0.527 4.985 4.460 -0.003 0.000 0.326 411 C C -0.258 174.829 174.990 0.162 0.000 1.200 411 C CA -0.745 58.378 59.018 0.175 0.000 1.739 411 C CB 1.482 29.377 27.740 0.257 0.000 2.300 411 C HN 0.875 nan 8.230 nan 0.000 0.500 412 D N 0.234 120.759 120.400 0.208 0.000 2.583 412 D HA 0.654 5.292 4.640 -0.003 0.000 0.248 412 D C -0.528 175.909 176.300 0.229 0.000 1.209 412 D CA -0.122 53.981 54.000 0.172 0.000 0.848 412 D CB 1.954 42.821 40.800 0.112 0.000 1.431 412 D HN 1.191 nan 8.370 nan 0.000 0.436 413 G N -1.449 107.450 108.800 0.165 0.000 2.428 413 G HA2 0.284 4.242 3.960 -0.003 0.000 0.681 413 G HA3 0.284 4.242 3.960 -0.003 0.000 0.681 413 G C 0.623 175.585 174.900 0.103 0.000 1.340 413 G CA 0.008 45.206 45.100 0.163 0.000 0.915 413 G HN 0.792 nan 8.290 nan 0.000 0.645 414 G N -0.208 108.642 108.800 0.084 0.000 2.469 414 G HA2 -0.168 3.789 3.960 -0.003 0.000 0.220 414 G HA3 -0.168 3.789 3.960 -0.003 0.000 0.220 414 G C 1.894 176.787 174.900 -0.012 0.000 1.136 414 G CA 1.752 46.875 45.100 0.039 0.000 0.759 414 G HN 0.755 nan 8.290 nan 0.000 0.562 415 M N 1.396 120.968 119.600 -0.048 0.000 2.446 415 M HA -0.055 4.423 4.480 -0.003 0.000 0.263 415 M C 2.646 178.874 176.300 -0.121 0.000 1.066 415 M CA 1.550 56.748 55.300 -0.170 0.000 1.087 415 M CB -0.436 31.977 32.600 -0.311 0.000 1.406 415 M HN 0.396 nan 8.290 nan 0.000 0.459 416 T N -2.595 111.895 114.554 -0.106 0.000 3.118 416 T HA 0.019 4.367 4.350 -0.003 0.000 0.260 416 T C 1.509 176.208 174.700 -0.003 0.000 1.139 416 T CA 0.415 62.451 62.100 -0.107 0.000 1.085 416 T CB -0.071 68.772 68.868 -0.041 0.000 0.934 416 T HN 0.154 nan 8.240 nan 0.000 0.518 417 K N 1.618 122.026 120.400 0.012 0.000 2.418 417 K HA 0.154 4.472 4.320 -0.003 0.000 0.195 417 K C 0.769 177.397 176.600 0.046 0.000 1.035 417 K CA 0.008 56.322 56.287 0.045 0.000 1.003 417 K CB -0.352 32.167 32.500 0.031 0.000 0.793 417 K HN 0.373 nan 8.250 nan 0.000 0.494 418 N N 2.294 121.004 118.700 0.015 0.000 2.415 418 N HA 0.027 4.765 4.740 -0.003 0.000 0.250 418 N C 0.473 176.002 175.510 0.032 0.000 1.127 418 N CA 0.219 53.285 53.050 0.025 0.000 0.945 418 N CB 0.591 39.073 38.487 -0.009 0.000 1.196 418 N HN -0.022 nan 8.380 nan 0.000 0.499 419 K N 3.271 123.722 120.400 0.085 0.000 2.032 419 K HA -0.103 4.215 4.320 -0.003 0.000 0.209 419 K C -0.922 175.703 176.600 0.041 0.000 1.048 419 K CA 1.450 57.827 56.287 0.150 0.000 0.927 419 K CB -0.535 32.121 32.500 0.261 0.000 0.712 419 K HN 0.455 nan 8.250 nan 0.000 0.441 420 P HA -0.160 nan 4.420 nan 0.000 0.217 420 P C 1.211 178.524 177.300 0.023 0.000 1.150 420 P CA 0.986 64.115 63.100 0.049 0.000 0.832 420 P CB -0.038 31.693 31.700 0.052 0.000 0.787 421 F N 0.390 120.259 119.950 -0.136 0.000 2.069 421 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 421 F C 2.064 177.711 175.800 -0.255 0.000 1.113 421 F CA 1.746 59.641 58.000 -0.176 0.000 1.214 421 F CB -0.761 38.116 39.000 -0.204 0.000 0.978 421 F HN -0.258 nan 8.300 nan 0.000 0.474 422 M N -0.102 119.167 119.600 -0.551 0.000 2.175 422 M HA -0.179 4.299 4.480 -0.003 0.000 0.264 422 M C 2.202 177.991 176.300 -0.851 0.000 1.063 422 M CA 1.420 56.145 55.300 -0.958 0.000 1.119 422 M CB -1.548 30.192 32.600 -1.433 0.000 1.377 422 M HN 0.283 nan 8.290 nan 0.000 0.415 423 Q N 0.105 119.568 119.800 -0.563 0.000 2.050 423 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 423 Q C 1.934 177.851 176.000 -0.138 0.000 0.980 423 Q CA 1.776 57.485 55.803 -0.157 0.000 0.840 423 Q CB -0.619 28.159 28.738 0.068 0.000 0.898 423 Q HN 0.426 nan 8.270 nan 0.000 0.424 424 F N 0.566 120.339 119.950 -0.294 0.000 2.171 424 F HA -0.131 4.395 4.527 -0.003 0.000 0.300 424 F C 1.789 177.351 175.800 -0.397 0.000 1.090 424 F CA 1.510 59.331 58.000 -0.299 0.000 1.293 424 F CB -0.243 38.584 39.000 -0.289 0.000 1.013 424 F HN 0.197 nan 8.300 nan 0.000 0.486 425 N N -0.570 117.881 118.700 -0.416 0.000 2.058 425 N HA -0.223 4.515 4.740 -0.003 0.000 0.191 425 N C 2.124 177.419 175.510 -0.359 0.000 1.037 425 N CA 1.569 54.347 53.050 -0.454 0.000 0.848 425 N CB -0.528 37.654 38.487 -0.509 0.000 1.021 425 N HN 0.288 nan 8.380 nan 0.000 0.422 426 S N 1.131 116.657 115.700 -0.289 0.000 2.370 426 S HA -0.158 4.310 4.470 -0.003 0.000 0.226 426 S C 1.294 175.788 174.600 -0.176 0.000 1.033 426 S CA 1.435 59.537 58.200 -0.163 0.000 1.011 426 S CB -0.239 62.931 63.200 -0.049 0.000 0.852 426 S HN 0.195 nan 8.310 nan 0.000 0.457 427 D N 1.184 121.443 120.400 -0.234 0.000 2.087 427 D HA -0.082 4.556 4.640 -0.003 0.000 0.192 427 D C 1.986 178.090 176.300 -0.327 0.000 0.993 427 D CA 1.178 55.026 54.000 -0.254 0.000 0.828 427 D CB -0.383 40.227 40.800 -0.316 0.000 0.968 427 D HN 0.346 nan 8.370 nan 0.000 0.448 428 I N 1.187 121.436 120.570 -0.535 0.000 2.252 428 I HA -0.136 4.032 4.170 -0.003 0.000 0.245 428 I C 2.460 178.399 176.117 -0.297 0.000 1.102 428 I CA 0.719 61.705 61.300 -0.522 0.000 1.385 428 I CB -0.907 36.564 38.000 -0.881 0.000 1.064 428 I HN 0.130 nan 8.210 nan 0.000 0.414 429 I N -1.024 119.386 120.570 -0.265 0.000 3.428 429 I HA 0.037 4.204 4.170 -0.003 0.000 0.286 429 I C 0.742 176.790 176.117 -0.115 0.000 1.287 429 I CA 0.422 61.623 61.300 -0.165 0.000 1.396 429 I CB -0.542 37.369 38.000 -0.148 0.000 1.062 429 I HN 0.203 nan 8.210 nan 0.000 0.471 430 N N 2.098 120.728 118.700 -0.118 0.000 2.714 430 N HA -0.172 4.566 4.740 -0.003 0.000 0.252 430 N C -1.076 174.408 175.510 -0.044 0.000 1.014 430 N CA 1.326 54.333 53.050 -0.071 0.000 0.735 430 N CB -1.264 37.189 38.487 -0.056 0.000 0.924 430 N HN 0.659 nan 8.380 nan 0.000 0.540 431 T N 0.413 114.939 114.554 -0.048 0.000 2.916 431 T HA 0.239 4.587 4.350 -0.003 0.000 0.298 431 T C -0.174 174.516 174.700 -0.016 0.000 1.031 431 T CA -0.818 61.266 62.100 -0.028 0.000 0.993 431 T CB 1.782 70.626 68.868 -0.040 0.000 1.045 431 T HN 0.273 nan 8.240 nan 0.000 0.454 432 K N 2.837 123.237 120.400 0.000 0.000 2.451 432 K HA 0.286 4.604 4.320 -0.003 0.000 0.280 432 K C -0.743 175.840 176.600 -0.029 0.000 1.020 432 K CA 0.134 56.398 56.287 -0.037 0.000 1.008 432 K CB 0.200 32.678 32.500 -0.037 0.000 0.917 432 K HN 0.496 nan 8.250 nan 0.000 0.478 433 I N 3.783 124.341 120.570 -0.021 0.000 2.406 433 I HA 0.169 4.337 4.170 -0.003 0.000 0.290 433 I C -0.358 175.789 176.117 0.051 0.000 0.999 433 I CA -0.612 60.712 61.300 0.040 0.000 1.124 433 I CB 1.834 39.879 38.000 0.075 0.000 1.289 433 I HN 0.660 nan 8.210 nan 0.000 0.441 434 E N 6.127 126.353 120.200 0.043 0.000 2.145 434 E HA 0.445 4.793 4.350 -0.003 0.000 0.270 434 E C -1.447 175.199 176.600 0.077 0.000 0.906 434 E CA -0.662 55.761 56.400 0.038 0.000 0.761 434 E CB 1.686 31.393 29.700 0.012 0.000 1.116 434 E HN 0.341 nan 8.360 nan 0.000 0.408 435 V N 3.862 123.835 119.914 0.098 0.000 2.432 435 V HA 0.123 4.241 4.120 -0.003 0.000 0.275 435 V C 0.532 176.675 176.094 0.082 0.000 1.043 435 V CA -0.555 61.812 62.300 0.111 0.000 0.925 435 V CB 1.250 33.170 31.823 0.162 0.000 0.985 435 V HN 0.727 nan 8.190 nan 0.000 0.466 436 S N 3.476 119.231 115.700 0.090 0.000 2.558 436 S HA 0.015 4.483 4.470 -0.003 0.000 0.288 436 S C 1.313 175.970 174.600 0.095 0.000 1.318 436 S CA 0.061 58.324 58.200 0.105 0.000 1.056 436 S CB 0.419 63.695 63.200 0.126 0.000 0.853 436 S HN 0.869 nan 8.310 nan 0.000 0.505 437 K N 3.556 124.006 120.400 0.083 0.000 2.026 437 K HA -0.077 4.241 4.320 -0.003 0.000 0.208 437 K C -0.274 176.306 176.600 -0.034 0.000 1.048 437 K CA 1.120 57.391 56.287 -0.027 0.000 0.929 437 K CB -0.187 32.226 32.500 -0.144 0.000 0.713 437 K HN 0.728 nan 8.250 nan 0.000 0.439 438 Y N 1.740 122.049 120.300 0.015 0.000 2.442 438 Y HA -0.017 4.531 4.550 -0.003 0.000 0.330 438 Y C 1.186 177.101 175.900 0.025 0.000 1.129 438 Y CA -0.027 58.086 58.100 0.021 0.000 1.365 438 Y CB 1.007 39.469 38.460 0.002 0.000 1.233 438 Y HN -0.004 nan 8.280 nan 0.000 0.529 439 K N 1.167 121.662 120.400 0.158 0.000 2.031 439 K HA -0.054 4.264 4.320 -0.003 0.000 0.205 439 K C 0.199 176.857 176.600 0.097 0.000 1.049 439 K CA 1.050 57.407 56.287 0.116 0.000 0.939 439 K CB 0.199 32.759 32.500 0.101 0.000 0.717 439 K HN 0.511 nan 8.250 nan 0.000 0.438 440 E N 1.974 122.214 120.200 0.067 0.000 2.427 440 E HA 0.006 4.354 4.350 -0.003 0.000 0.259 440 E C 1.014 177.560 176.600 -0.090 0.000 1.267 440 E CA 0.026 56.403 56.400 -0.038 0.000 1.425 440 E CB 0.809 30.382 29.700 -0.213 0.000 1.482 440 E HN 0.147 nan 8.360 nan 0.000 0.460 441 V N -1.307 118.589 119.914 -0.029 0.000 2.594 441 V HA -0.220 3.898 4.120 -0.003 0.000 0.253 441 V C 1.870 177.887 176.094 -0.129 0.000 1.069 441 V CA 1.699 63.948 62.300 -0.085 0.000 1.082 441 V CB -0.891 30.898 31.823 -0.057 0.000 0.680 441 V HN 0.197 nan 8.190 nan 0.000 0.469 442 T N 2.091 116.588 114.554 -0.094 0.000 2.652 442 T HA -0.192 4.156 4.350 -0.003 0.000 0.267 442 T C 2.172 176.790 174.700 -0.138 0.000 1.039 442 T CA 2.580 64.623 62.100 -0.096 0.000 1.153 442 T CB -0.581 68.260 68.868 -0.045 0.000 0.863 442 T HN 0.900 nan 8.240 nan 0.000 0.428 443 S N 1.575 117.155 115.700 -0.201 0.000 2.402 443 S HA -0.027 4.441 4.470 -0.003 0.000 0.229 443 S C 2.038 176.492 174.600 -0.243 0.000 1.021 443 S CA 0.689 58.761 58.200 -0.213 0.000 0.974 443 S CB -0.657 62.195 63.200 -0.580 0.000 0.800 443 S HN 0.285 nan 8.310 nan 0.000 0.484 444 L N 2.723 123.758 121.223 -0.314 0.000 2.046 444 L HA 0.182 4.520 4.340 -0.003 0.000 0.208 444 L C 2.455 179.087 176.870 -0.398 0.000 1.077 444 L CA 2.015 56.554 54.840 -0.501 0.000 0.747 444 L CB -1.384 40.424 42.059 -0.417 0.000 0.896 444 L HN 0.371 nan 8.230 nan 0.000 0.432 445 G N -1.173 107.463 108.800 -0.273 0.000 2.422 445 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 445 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 445 G C 1.572 176.355 174.900 -0.196 0.000 1.146 445 G CA 0.749 45.720 45.100 -0.215 0.000 0.769 445 G HN 0.634 nan 8.290 nan 0.000 0.547 446 A N 1.024 123.739 122.820 -0.175 0.000 1.929 446 A HA 0.379 4.697 4.320 -0.003 0.000 0.216 446 A C 2.783 180.295 177.584 -0.120 0.000 1.176 446 A CA 1.939 53.892 52.037 -0.140 0.000 0.628 446 A CB -0.632 18.307 19.000 -0.101 0.000 0.816 446 A HN 0.691 nan 8.150 nan 0.000 0.444 447 A N -0.385 122.338 122.820 -0.162 0.000 1.902 447 A HA -0.005 4.313 4.320 -0.003 0.000 0.217 447 A C 2.221 179.813 177.584 0.014 0.000 1.181 447 A CA 1.762 53.731 52.037 -0.113 0.000 0.623 447 A CB -0.961 17.806 19.000 -0.388 0.000 0.818 447 A HN 0.356 nan 8.150 nan 0.000 0.443 448 V N 0.205 120.070 119.914 -0.081 0.000 2.255 448 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 448 V C 2.604 178.733 176.094 0.059 0.000 1.051 448 V CA 2.151 64.446 62.300 -0.010 0.000 1.018 448 V CB -0.840 30.872 31.823 -0.186 0.000 0.641 448 V HN 0.583 nan 8.190 nan 0.000 0.445 449 L N -0.087 121.065 121.223 -0.118 0.000 2.012 449 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 449 L C 2.742 179.571 176.870 -0.068 0.000 1.073 449 L CA 1.790 56.503 54.840 -0.212 0.000 0.748 449 L CB -0.853 41.030 42.059 -0.294 0.000 0.891 449 L HN 0.381 nan 8.230 nan 0.000 0.431 450 A N 0.155 122.959 122.820 -0.027 0.000 1.902 450 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 450 A C 2.388 179.970 177.584 -0.004 0.000 1.181 450 A CA 1.816 53.852 52.037 -0.001 0.000 0.623 450 A CB -1.272 17.728 19.000 0.001 0.000 0.818 450 A HN 0.462 nan 8.150 nan 0.000 0.443 451 G N -0.441 108.377 108.800 0.029 0.000 2.408 451 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.217 451 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.217 451 G C 1.545 176.389 174.900 -0.093 0.000 1.150 451 G CA 0.887 45.886 45.100 -0.168 0.000 0.776 451 G HN 0.418 nan 8.290 nan 0.000 0.542 452 L N 0.146 121.471 121.223 0.170 0.000 2.083 452 L HA -0.079 4.259 4.340 -0.003 0.000 0.209 452 L C 2.780 179.683 176.870 0.055 0.000 1.083 452 L CA 1.504 56.444 54.840 0.167 0.000 0.752 452 L CB -0.214 41.964 42.059 0.198 0.000 0.899 452 L HN 0.265 nan 8.230 nan 0.000 0.433 453 E N 0.227 120.438 120.200 0.018 0.000 2.150 453 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 453 E C 1.693 178.280 176.600 -0.022 0.000 0.985 453 E CA 1.395 57.795 56.400 -0.000 0.000 0.814 453 E CB 0.059 29.759 29.700 -0.000 0.000 0.752 453 E HN 0.367 nan 8.360 nan 0.000 0.466 454 V N -2.395 117.490 119.914 -0.049 0.000 3.596 454 V HA 0.281 4.399 4.120 -0.003 0.000 0.289 454 V C -0.162 175.872 176.094 -0.099 0.000 1.336 454 V CA -0.080 62.178 62.300 -0.070 0.000 1.137 454 V CB -0.378 31.400 31.823 -0.075 0.000 0.966 454 V HN 0.098 nan 8.190 nan 0.000 0.428 455 K N -0.272 120.072 120.400 -0.093 0.000 3.161 455 K HA -0.193 4.125 4.320 -0.003 0.000 0.270 455 K C 0.651 177.141 176.600 -0.183 0.000 1.115 455 K CA 1.059 57.294 56.287 -0.086 0.000 0.789 455 K CB -2.628 29.842 32.500 -0.051 0.000 1.256 455 K HN 0.599 nan 8.250 nan 0.000 0.492 456 I N -0.917 119.422 120.570 -0.385 0.000 2.315 456 I HA -0.140 4.028 4.170 -0.003 0.000 0.248 456 I C 1.013 176.730 176.117 -0.667 0.000 1.117 456 I CA 1.383 62.268 61.300 -0.690 0.000 1.404 456 I CB -0.011 37.244 38.000 -1.241 0.000 1.071 456 I HN 0.196 nan 8.210 nan 0.000 0.419 457 W N 0.769 122.066 121.300 -0.005 0.000 2.781 457 W HA 0.251 4.909 4.660 -0.003 0.000 0.345 457 W C 0.697 177.210 176.519 -0.009 0.000 1.085 457 W CA -0.912 56.430 57.345 -0.006 0.000 1.198 457 W CB 0.340 29.796 29.460 -0.008 0.000 1.423 457 W HN -0.062 nan 8.180 nan 0.000 0.532 458 D N 0.799 121.317 120.400 0.196 0.000 2.106 458 D HA -0.133 4.505 4.640 -0.003 0.000 0.191 458 D C 0.812 177.170 176.300 0.096 0.000 0.997 458 D CA 1.702 55.764 54.000 0.105 0.000 0.834 458 D CB 0.260 41.103 40.800 0.073 0.000 0.956 458 D HN 0.141 nan 8.370 nan 0.000 0.448 459 S N -2.169 113.595 115.700 0.107 0.000 2.661 459 S HA 0.198 4.666 4.470 -0.003 0.000 0.268 459 S C 0.033 174.644 174.600 0.019 0.000 1.162 459 S CA -0.736 57.496 58.200 0.054 0.000 0.817 459 S CB 0.669 63.865 63.200 -0.006 0.000 1.141 459 S HN -0.019 nan 8.310 nan 0.000 0.477 460 L N 2.229 123.415 121.223 -0.063 0.000 2.187 460 L HA -0.002 4.336 4.340 -0.003 0.000 0.213 460 L C 1.533 178.311 176.870 -0.153 0.000 1.100 460 L CA 2.238 56.984 54.840 -0.157 0.000 0.765 460 L CB -0.615 41.214 42.059 -0.382 0.000 0.904 460 L HN 0.698 nan 8.230 nan 0.000 0.437 461 D N -1.459 118.873 120.400 -0.113 0.000 2.269 461 D HA -0.095 4.543 4.640 -0.003 0.000 0.208 461 D C 2.003 178.266 176.300 -0.060 0.000 0.963 461 D CA 1.241 55.192 54.000 -0.083 0.000 0.864 461 D CB 0.065 40.827 40.800 -0.065 0.000 0.936 461 D HN 0.459 nan 8.370 nan 0.000 0.505 462 S N 0.738 116.408 115.700 -0.050 0.000 2.447 462 S HA -0.102 4.366 4.470 -0.003 0.000 0.233 462 S C 2.258 176.773 174.600 -0.141 0.000 1.006 462 S CA 0.930 59.102 58.200 -0.046 0.000 0.957 462 S CB -0.216 63.005 63.200 0.035 0.000 0.773 462 S HN 0.357 nan 8.310 nan 0.000 0.507 463 V N -1.691 118.094 119.914 -0.216 0.000 3.635 463 V HA 0.295 4.413 4.120 -0.003 0.000 0.266 463 V C 1.683 177.678 176.094 -0.165 0.000 1.316 463 V CA -0.059 62.053 62.300 -0.313 0.000 1.060 463 V CB -0.406 31.048 31.823 -0.615 0.000 0.820 463 V HN 0.145 nan 8.190 nan 0.000 0.447 464 K N 1.580 121.937 120.400 -0.072 0.000 2.044 464 K HA -0.143 4.175 4.320 -0.003 0.000 0.210 464 K C 2.435 179.036 176.600 0.002 0.000 1.049 464 K CA 2.145 58.446 56.287 0.023 0.000 0.927 464 K CB -0.431 32.110 32.500 0.069 0.000 0.713 464 K HN 0.527 nan 8.250 nan 0.000 0.443 465 S N 1.197 116.894 115.700 -0.006 0.000 2.359 465 S HA -0.139 4.329 4.470 -0.003 0.000 0.224 465 S C 1.851 176.469 174.600 0.030 0.000 1.035 465 S CA 0.944 59.151 58.200 0.010 0.000 1.018 465 S CB -0.265 62.940 63.200 0.008 0.000 0.876 465 S HN 0.099 nan 8.310 nan 0.000 0.448 466 L N 1.778 123.014 121.223 0.022 0.000 1.991 466 L HA -0.163 4.175 4.340 -0.003 0.000 0.221 466 L C 2.194 179.166 176.870 0.169 0.000 1.079 466 L CA 1.705 56.605 54.840 0.098 0.000 0.778 466 L CB -1.107 40.968 42.059 0.026 0.000 0.893 466 L HN 0.326 nan 8.230 nan 0.000 0.437 467 L N -1.335 119.857 121.223 -0.052 0.000 2.042 467 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 467 L C 2.465 179.341 176.870 0.009 0.000 1.076 467 L CA 1.282 56.013 54.840 -0.181 0.000 0.749 467 L CB -0.482 41.444 42.059 -0.223 0.000 0.893 467 L HN 0.233 nan 8.230 nan 0.000 0.432 468 R N -0.275 120.241 120.500 0.027 0.000 2.357 468 R HA -0.016 4.322 4.340 -0.003 0.000 0.202 468 R C 0.475 176.815 176.300 0.068 0.000 1.047 468 R CA 0.096 56.212 56.100 0.027 0.000 1.034 468 R CB -0.210 30.098 30.300 0.013 0.000 0.875 468 R HN 0.343 nan 8.270 nan 0.000 0.473 469 R N 0.747 121.327 120.500 0.133 0.000 2.643 469 R HA 0.079 4.417 4.340 -0.003 0.000 0.270 469 R C 0.119 176.465 176.300 0.077 0.000 1.061 469 R CA 0.356 56.511 56.100 0.092 0.000 1.107 469 R CB 0.903 31.248 30.300 0.075 0.000 0.999 469 R HN 0.062 nan 8.270 nan 0.000 0.460 470 S N -0.294 115.424 115.700 0.030 0.000 2.549 470 S HA 0.245 4.713 4.470 -0.003 0.000 0.280 470 S C -0.398 174.200 174.600 -0.003 0.000 1.109 470 S CA -0.882 57.331 58.200 0.023 0.000 0.905 470 S CB 1.976 65.187 63.200 0.019 0.000 1.081 470 S HN 0.693 nan 8.310 nan 0.000 0.477 471 D N 0.577 120.975 120.400 -0.003 0.000 2.469 471 D HA 0.505 5.143 4.640 -0.003 0.000 0.213 471 D C 0.257 176.537 176.300 -0.033 0.000 1.135 471 D CA 0.199 54.188 54.000 -0.018 0.000 0.834 471 D CB 0.585 41.374 40.800 -0.017 0.000 1.009 471 D HN 0.850 nan 8.370 nan 0.000 0.507 472 A N -0.442 122.354 122.820 -0.040 0.000 2.604 472 A HA 0.663 4.981 4.320 -0.003 0.000 0.295 472 A C -1.863 175.626 177.584 -0.159 0.000 1.067 472 A CA -0.743 51.216 52.037 -0.131 0.000 0.683 472 A CB 2.111 21.057 19.000 -0.089 0.000 1.281 472 A HN 0.193 nan 8.150 nan 0.000 0.407 473 V N 1.458 121.161 119.914 -0.353 0.000 2.760 473 V HA 0.831 4.949 4.120 -0.003 0.000 0.309 473 V C -1.889 173.808 176.094 -0.661 0.000 1.077 473 V CA -0.690 61.406 62.300 -0.340 0.000 0.910 473 V CB 1.611 33.276 31.823 -0.262 0.000 1.008 473 V HN 0.770 nan 8.190 nan 0.000 0.424 474 F N 4.713 124.525 119.950 -0.231 0.000 2.520 474 F HA 0.707 5.232 4.527 -0.004 0.000 0.322 474 F C -0.011 175.599 175.800 -0.317 0.000 1.103 474 F CA -0.419 57.470 58.000 -0.185 0.000 0.926 474 F CB 1.825 40.757 39.000 -0.114 0.000 1.154 474 F HN 0.563 nan 8.300 nan 0.000 0.453 475 H N -0.816 118.316 119.070 0.102 0.000 2.731 475 H HA 0.427 4.981 4.556 -0.004 0.000 0.368 475 H C -0.528 174.826 175.328 0.044 0.000 1.168 475 H CA -1.121 54.958 56.048 0.051 0.000 1.181 475 H CB 1.782 31.553 29.762 0.014 0.000 1.743 475 H HN 0.502 nan 8.280 nan 0.000 0.547 476 S N 0.514 116.296 115.700 0.136 0.000 2.549 476 S HA 0.063 4.531 4.470 -0.003 0.000 0.283 476 S C 0.399 175.031 174.600 0.052 0.000 1.320 476 S CA -0.331 57.899 58.200 0.050 0.000 1.058 476 S CB 0.186 63.388 63.200 0.003 0.000 0.882 476 S HN 0.690 nan 8.310 nan 0.000 0.498 477 K N 3.389 123.807 120.400 0.031 0.000 2.438 477 K HA 0.251 4.569 4.320 -0.003 0.000 0.205 477 K C -0.050 176.555 176.600 0.009 0.000 1.033 477 K CA -0.082 56.221 56.287 0.026 0.000 1.089 477 K CB 0.476 33.002 32.500 0.043 0.000 0.857 477 K HN 0.622 nan 8.250 nan 0.000 0.522 478 M N 1.695 121.288 119.600 -0.012 0.000 2.268 478 M HA 0.181 4.659 4.480 -0.003 0.000 0.344 478 M C -0.882 175.409 176.300 -0.015 0.000 1.106 478 M CA -0.630 54.657 55.300 -0.021 0.000 1.010 478 M CB 1.308 33.868 32.600 -0.066 0.000 1.649 478 M HN -0.065 nan 8.290 nan 0.000 0.443 479 D N 2.587 122.985 120.400 -0.003 0.000 2.423 479 D HA -0.054 4.584 4.640 -0.003 0.000 0.238 479 D C 0.484 176.783 176.300 -0.002 0.000 1.142 479 D CA 0.604 54.605 54.000 0.001 0.000 0.884 479 D CB 0.978 41.783 40.800 0.009 0.000 1.199 479 D HN 0.726 nan 8.370 nan 0.000 0.438 480 D N 1.547 121.946 120.400 -0.001 0.000 2.178 480 D HA -0.125 4.513 4.640 -0.003 0.000 0.201 480 D C 1.456 177.760 176.300 0.008 0.000 0.980 480 D CA 1.254 55.253 54.000 -0.000 0.000 0.842 480 D CB 0.268 41.068 40.800 0.000 0.000 0.948 480 D HN 0.362 nan 8.370 nan 0.000 0.472 481 K N 0.053 120.460 120.400 0.012 0.000 2.057 481 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 481 K C 2.149 178.765 176.600 0.026 0.000 1.049 481 K CA 0.958 57.255 56.287 0.018 0.000 0.931 481 K CB -0.059 32.451 32.500 0.017 0.000 0.714 481 K HN 0.073 nan 8.250 nan 0.000 0.440 482 K N 1.357 121.773 120.400 0.026 0.000 2.057 482 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 482 K C 2.286 178.913 176.600 0.045 0.000 1.050 482 K CA 1.118 57.429 56.287 0.039 0.000 0.935 482 K CB 0.017 32.539 32.500 0.037 0.000 0.715 482 K HN -0.012 nan 8.250 nan 0.000 0.439 483 R N 0.758 121.270 120.500 0.019 0.000 2.073 483 R HA -0.175 4.163 4.340 -0.003 0.000 0.234 483 R C 2.088 178.420 176.300 0.053 0.000 1.134 483 R CA 1.848 57.955 56.100 0.011 0.000 0.952 483 R CB -0.072 30.211 30.300 -0.028 0.000 0.850 483 R HN -0.058 nan 8.270 nan 0.000 0.433 484 K N 0.913 121.337 120.400 0.041 0.000 2.057 484 K HA -0.139 4.179 4.320 -0.003 0.000 0.207 484 K C 1.999 178.633 176.600 0.057 0.000 1.049 484 K CA 1.586 57.900 56.287 0.045 0.000 0.931 484 K CB -0.089 32.428 32.500 0.029 0.000 0.714 484 K HN 0.079 nan 8.250 nan 0.000 0.440 485 K N 0.665 121.099 120.400 0.057 0.000 2.057 485 K HA -0.178 4.139 4.320 -0.003 0.000 0.207 485 K C 1.687 178.341 176.600 0.090 0.000 1.049 485 K CA 1.581 57.905 56.287 0.061 0.000 0.931 485 K CB 0.001 32.535 32.500 0.058 0.000 0.714 485 K HN 0.030 nan 8.250 nan 0.000 0.440 486 K N -0.007 120.478 120.400 0.142 0.000 2.057 486 K HA -0.101 4.217 4.320 -0.003 0.000 0.206 486 K C 2.213 178.936 176.600 0.203 0.000 1.050 486 K CA 1.934 58.367 56.287 0.243 0.000 0.935 486 K CB -0.232 32.493 32.500 0.376 0.000 0.715 486 K HN 0.428 nan 8.250 nan 0.000 0.439 487 T N -1.330 113.352 114.554 0.213 0.000 2.867 487 T HA -0.119 4.229 4.350 -0.003 0.000 0.268 487 T C 2.107 176.854 174.700 0.079 0.000 1.057 487 T CA 1.609 63.806 62.100 0.161 0.000 1.136 487 T CB -0.139 68.839 68.868 0.182 0.000 0.874 487 T HN 0.088 nan 8.240 nan 0.000 0.466 488 S N 1.273 117.003 115.700 0.050 0.000 2.368 488 S HA -0.116 4.352 4.470 -0.003 0.000 0.224 488 S C 2.037 176.615 174.600 -0.036 0.000 1.029 488 S CA 1.249 59.453 58.200 0.007 0.000 0.988 488 S CB -0.446 62.759 63.200 0.008 0.000 0.838 488 S HN 0.717 nan 8.310 nan 0.000 0.462 489 E N 0.521 120.705 120.200 -0.027 0.000 2.051 489 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 489 E C 1.827 178.347 176.600 -0.132 0.000 0.991 489 E CA 1.328 57.691 56.400 -0.061 0.000 0.799 489 E CB -0.427 29.273 29.700 0.001 0.000 0.748 489 E HN 0.762 nan 8.360 nan 0.000 0.449 490 W N 2.235 123.269 121.300 -0.443 0.000 2.335 490 W HA -0.238 4.420 4.660 -0.004 0.000 0.311 490 W C 1.468 177.795 176.519 -0.321 0.000 1.213 490 W CA 1.470 58.471 57.345 -0.572 0.000 1.274 490 W CB -0.326 28.436 29.460 -1.164 0.000 1.148 490 W HN 0.063 nan 8.180 nan 0.000 0.498 491 N N 0.743 119.288 118.700 -0.258 0.000 2.120 491 N HA -0.171 4.567 4.740 -0.003 0.000 0.188 491 N C 1.686 177.003 175.510 -0.322 0.000 1.024 491 N CA 1.932 54.816 53.050 -0.276 0.000 0.852 491 N CB -0.644 37.798 38.487 -0.075 0.000 1.003 491 N HN 0.306 nan 8.380 nan 0.000 0.424 492 K N 0.617 120.855 120.400 -0.270 0.000 2.097 492 K HA 0.025 4.343 4.320 -0.003 0.000 0.206 492 K C 2.045 178.399 176.600 -0.410 0.000 1.049 492 K CA 1.123 57.246 56.287 -0.274 0.000 0.933 492 K CB -0.101 32.274 32.500 -0.208 0.000 0.717 492 K HN 0.120 nan 8.250 nan 0.000 0.442 493 A N 1.191 123.700 122.820 -0.519 0.000 1.877 493 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 493 A C 2.401 179.605 177.584 -0.633 0.000 1.186 493 A CA 1.435 53.034 52.037 -0.730 0.000 0.620 493 A CB -0.702 17.951 19.000 -0.578 0.000 0.822 493 A HN 0.063 nan 8.150 nan 0.000 0.443 494 V N 0.039 119.540 119.914 -0.689 0.000 2.287 494 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 494 V C 2.511 178.404 176.094 -0.335 0.000 1.053 494 V CA 2.396 64.361 62.300 -0.558 0.000 1.027 494 V CB -0.834 30.573 31.823 -0.695 0.000 0.646 494 V HN 0.769 nan 8.190 nan 0.000 0.447 495 E N 0.107 120.120 120.200 -0.313 0.000 2.077 495 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 495 E C 2.476 178.960 176.600 -0.193 0.000 0.989 495 E CA 1.288 57.561 56.400 -0.212 0.000 0.800 495 E CB -0.065 29.523 29.700 -0.186 0.000 0.746 495 E HN 0.496 nan 8.360 nan 0.000 0.452 496 R N -0.502 119.839 120.500 -0.264 0.000 2.096 496 R HA -0.089 4.249 4.340 -0.003 0.000 0.235 496 R C 2.344 178.594 176.300 -0.083 0.000 1.127 496 R CA 1.790 57.764 56.100 -0.210 0.000 0.968 496 R CB -0.227 29.832 30.300 -0.402 0.000 0.861 496 R HN 0.180 nan 8.270 nan 0.000 0.440 497 T N 0.835 115.341 114.554 -0.080 0.000 2.904 497 T HA 0.014 4.362 4.350 -0.003 0.000 0.267 497 T C 1.642 176.316 174.700 -0.044 0.000 1.059 497 T CA 0.832 62.931 62.100 -0.001 0.000 1.137 497 T CB 0.113 68.966 68.868 -0.024 0.000 0.879 497 T HN 0.146 nan 8.240 nan 0.000 0.467 498 L N -0.002 121.176 121.223 -0.075 0.000 2.513 498 L HA 0.438 4.776 4.340 -0.003 0.000 0.222 498 L C 0.924 177.766 176.870 -0.047 0.000 1.096 498 L CA -0.230 54.574 54.840 -0.060 0.000 0.857 498 L CB 0.085 42.102 42.059 -0.070 0.000 1.026 498 L HN 0.252 nan 8.230 nan 0.000 0.469 499 I N 1.242 121.780 120.570 -0.053 0.000 2.683 499 I HA -0.107 4.061 4.170 -0.003 0.000 0.286 499 I C 0.188 176.287 176.117 -0.029 0.000 1.175 499 I CA 0.204 61.477 61.300 -0.044 0.000 1.429 499 I CB 0.589 38.557 38.000 -0.053 0.000 1.371 499 I HN 0.201 nan 8.210 nan 0.000 0.569 500 Q N 7.197 126.983 119.800 -0.024 0.000 2.294 500 Q HA 0.511 4.849 4.340 -0.003 0.000 0.257 500 Q C -0.963 175.028 176.000 -0.015 0.000 0.955 500 Q CA -0.202 55.592 55.803 -0.016 0.000 0.936 500 Q CB 1.512 30.244 28.738 -0.012 0.000 1.188 500 Q HN 0.614 nan 8.270 nan 0.000 0.420 501 L N 0.000 121.215 121.223 -0.013 0.000 2.949 501 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 501 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 501 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502