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 3hrg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIDFTKSKQ YTLSIRLSTD GFSFSIYNPI NDNSQSLFEK EVDTSLSLTA DATA SEQUENCE NLKNVFHESD FLSYSYKRVN IXIASKRFTX IPLELFEEEQ AELLFYHNHQ DATA SEQUENCE KRENEIVXYN ILKKNNVVII FGIDKSTYTF LNEQYPEARF YSQSTPLIEY DATA SEQUENCE FSIKSRLGNS KKXYASVRKD AIDIYCFERG QLLLANSFEC XQTEDRIYYL DATA SEQUENCE LYVWKQLEFN QERDELHLTG TLSDKETLXN ELKKFILQVF IXNPANNIDX DATA SEQUENCE QALLTCE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.823 174.900 -0.129 0.000 0.946 0 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 3 D N 5.627 125.901 120.400 -0.211 0.000 2.393 3 D HA 0.294 4.934 4.640 -0.000 0.000 0.232 3 D C 0.723 176.937 176.300 -0.143 0.000 1.192 3 D CA -0.123 53.817 54.000 -0.099 0.000 0.882 3 D CB 0.448 41.244 40.800 -0.007 0.000 1.038 3 D HN 0.274 nan 8.370 nan 0.000 0.499 4 F N 1.233 121.134 119.950 -0.081 0.000 2.451 4 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 4 F C 2.673 178.345 175.800 -0.213 0.000 1.101 4 F CA 1.221 59.054 58.000 -0.279 0.000 1.436 4 F CB -0.381 38.217 39.000 -0.670 0.000 1.074 4 F HN 0.423 nan 8.300 nan 0.000 0.553 5 T N -2.618 111.978 114.554 0.069 0.000 3.072 5 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 5 T C 1.413 176.076 174.700 -0.062 0.000 1.127 5 T CA 0.740 62.879 62.100 0.066 0.000 1.107 5 T CB -0.329 68.578 68.868 0.065 0.000 0.910 5 T HN 0.239 nan 8.240 nan 0.000 0.513 6 K N 1.513 121.804 120.400 -0.182 0.000 2.397 6 K HA 0.203 4.522 4.320 -0.000 0.000 0.202 6 K C 2.232 178.349 176.600 -0.805 0.000 1.022 6 K CA 0.379 56.407 56.287 -0.432 0.000 1.141 6 K CB 0.255 32.499 32.500 -0.427 0.000 0.857 6 K HN 0.507 nan 8.250 nan 0.000 0.514 7 S N 1.399 116.826 115.700 -0.455 0.000 2.402 7 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 7 S C 1.656 176.049 174.600 -0.345 0.000 1.030 7 S CA 1.085 59.051 58.200 -0.390 0.000 1.003 7 S CB -0.163 62.787 63.200 -0.415 0.000 0.813 7 S HN 0.269 nan 8.310 nan 0.000 0.477 8 K N 0.859 121.090 120.400 -0.281 0.000 2.360 8 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 8 K C 2.127 178.649 176.600 -0.130 0.000 1.046 8 K CA 1.156 57.351 56.287 -0.154 0.000 0.945 8 K CB -0.145 32.291 32.500 -0.107 0.000 0.750 8 K HN 0.589 nan 8.250 nan 0.000 0.464 9 Q N -0.649 118.983 119.800 -0.280 0.000 2.356 9 Q HA 0.044 4.384 4.340 -0.000 0.000 0.205 9 Q C -0.489 175.559 176.000 0.081 0.000 0.901 9 Q CA 0.173 55.883 55.803 -0.155 0.000 0.938 9 Q CB 0.491 29.092 28.738 -0.229 0.000 1.081 9 Q HN 0.147 nan 8.270 nan 0.000 0.517 10 Y N -0.353 119.995 120.300 0.080 0.000 2.534 10 Y HA 0.393 4.943 4.550 -0.000 0.000 0.329 10 Y C 0.356 176.385 175.900 0.215 0.000 1.154 10 Y CA -1.608 56.561 58.100 0.114 0.000 1.192 10 Y CB 1.073 39.603 38.460 0.116 0.000 1.275 10 Y HN -0.341 nan 8.280 nan 0.000 0.491 11 T N 3.242 117.998 114.554 0.337 0.000 2.771 11 T HA 0.430 4.779 4.350 -0.000 0.000 0.281 11 T C -1.025 173.698 174.700 0.039 0.000 0.982 11 T CA -0.470 61.747 62.100 0.194 0.000 0.978 11 T CB 0.699 69.692 68.868 0.208 0.000 0.930 11 T HN 0.356 nan 8.240 nan 0.000 0.447 12 L N 3.585 124.707 121.223 -0.168 0.000 2.275 12 L HA 0.651 4.991 4.340 -0.000 0.000 0.288 12 L C -0.362 176.396 176.870 -0.187 0.000 1.046 12 L CA 0.159 54.797 54.840 -0.337 0.000 0.805 12 L CB 1.214 42.819 42.059 -0.756 0.000 1.193 12 L HN 0.531 nan 8.230 nan 0.000 0.426 13 S N 6.038 121.673 115.700 -0.108 0.000 2.473 13 S HA 0.698 5.168 4.470 -0.000 0.000 0.307 13 S C -0.537 174.014 174.600 -0.082 0.000 1.094 13 S CA -0.412 57.722 58.200 -0.110 0.000 1.070 13 S CB 1.124 64.249 63.200 -0.126 0.000 1.019 13 S HN 0.511 nan 8.310 nan 0.000 0.480 14 I N 2.782 123.278 120.570 -0.123 0.000 2.436 14 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 14 I C -0.018 175.964 176.117 -0.225 0.000 1.010 14 I CA -0.563 60.613 61.300 -0.207 0.000 1.098 14 I CB 1.675 39.617 38.000 -0.096 0.000 1.266 14 I HN 0.371 nan 8.210 nan 0.000 0.434 15 R N 7.416 127.744 120.500 -0.286 0.000 2.343 15 R HA 0.659 4.999 4.340 -0.000 0.000 0.320 15 R C -1.698 174.518 176.300 -0.141 0.000 0.956 15 R CA -0.574 55.424 56.100 -0.169 0.000 0.836 15 R CB 1.115 31.341 30.300 -0.123 0.000 1.151 15 R HN 0.633 nan 8.270 nan 0.000 0.450 16 L N 3.921 125.098 121.223 -0.077 0.000 2.296 16 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 16 L C -0.268 176.699 176.870 0.163 0.000 1.023 16 L CA -0.553 54.279 54.840 -0.013 0.000 0.812 16 L CB 1.785 43.761 42.059 -0.138 0.000 1.223 16 L HN 0.821 nan 8.230 nan 0.000 0.421 17 S N -0.868 115.033 115.700 0.335 0.000 2.625 17 S HA 0.293 4.763 4.470 -0.000 0.000 0.271 17 S C 0.481 175.232 174.600 0.252 0.000 1.161 17 S CA -0.018 58.325 58.200 0.238 0.000 0.820 17 S CB 1.599 64.892 63.200 0.156 0.000 1.137 17 S HN 0.671 nan 8.310 nan 0.000 0.470 18 T N -2.196 112.457 114.554 0.164 0.000 3.035 18 T HA 0.038 4.388 4.350 -0.000 0.000 0.268 18 T C 0.723 175.452 174.700 0.048 0.000 1.109 18 T CA 1.583 63.749 62.100 0.109 0.000 1.119 18 T CB -0.570 68.355 68.868 0.095 0.000 0.900 18 T HN 0.580 nan 8.240 nan 0.000 0.503 19 D N 1.525 121.959 120.400 0.057 0.000 2.342 19 D HA 0.391 5.031 4.640 -0.000 0.000 0.221 19 D C 0.693 176.993 176.300 -0.000 0.000 1.101 19 D CA 0.574 54.591 54.000 0.028 0.000 0.837 19 D CB -0.072 40.758 40.800 0.050 0.000 0.938 19 D HN 0.726 nan 8.370 nan 0.000 0.508 20 G N -0.451 108.328 108.800 -0.034 0.000 2.334 20 G HA2 0.122 4.082 3.960 -0.000 0.000 0.566 20 G HA3 0.122 4.082 3.960 -0.000 0.000 0.566 20 G C -1.354 173.592 174.900 0.075 0.000 1.413 20 G CA -1.087 43.953 45.100 -0.099 0.000 0.993 20 G HN -0.041 nan 8.290 nan 0.000 0.642 21 F N 0.613 120.581 119.950 0.030 0.000 2.480 21 F HA 0.835 5.362 4.527 -0.000 0.000 0.329 21 F C 0.716 176.415 175.800 -0.168 0.000 1.091 21 F CA -1.454 56.488 58.000 -0.096 0.000 0.972 21 F CB 2.293 41.254 39.000 -0.065 0.000 1.150 21 F HN 0.420 nan 8.300 nan 0.000 0.467 22 S N 2.441 118.028 115.700 -0.188 0.000 2.513 22 S HA 0.809 5.279 4.470 -0.000 0.000 0.299 22 S C -1.365 172.964 174.600 -0.451 0.000 1.087 22 S CA -0.582 57.522 58.200 -0.159 0.000 1.012 22 S CB 1.284 64.444 63.200 -0.068 0.000 1.044 22 S HN 0.318 nan 8.310 nan 0.000 0.485 23 F N 1.339 121.337 119.950 0.080 0.000 2.556 23 F HA 0.660 5.187 4.527 -0.000 0.000 0.314 23 F C 0.380 176.163 175.800 -0.029 0.000 1.106 23 F CA -0.579 57.458 58.000 0.063 0.000 0.911 23 F CB 2.156 41.272 39.000 0.194 0.000 1.190 23 F HN 0.586 nan 8.300 nan 0.000 0.448 24 S N 2.438 118.199 115.700 0.102 0.000 2.546 24 S HA 0.840 5.310 4.470 -0.000 0.000 0.274 24 S C -1.293 173.297 174.600 -0.017 0.000 1.121 24 S CA -0.777 57.428 58.200 0.008 0.000 0.887 24 S CB 1.791 64.973 63.200 -0.031 0.000 1.094 24 S HN 0.531 nan 8.310 nan 0.000 0.474 25 I N 2.726 123.268 120.570 -0.046 0.000 2.406 25 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 25 I C -1.435 174.644 176.117 -0.064 0.000 0.999 25 I CA -0.756 60.512 61.300 -0.052 0.000 1.124 25 I CB 1.655 39.620 38.000 -0.059 0.000 1.289 25 I HN 0.816 nan 8.210 nan 0.000 0.441 26 Y N 7.379 127.587 120.300 -0.154 0.000 2.335 26 Y HA 0.422 4.971 4.550 -0.001 0.000 0.338 26 Y C -0.481 175.286 175.900 -0.221 0.000 0.977 26 Y CA -0.793 57.202 58.100 -0.174 0.000 1.114 26 Y CB 1.172 39.564 38.460 -0.113 0.000 1.182 26 Y HN 0.502 nan 8.280 nan 0.000 0.463 27 N N 8.484 126.592 118.700 -0.987 0.000 2.501 27 N HA 0.318 5.057 4.740 -0.000 0.000 0.245 27 N C -2.346 172.571 175.510 -0.988 0.000 0.974 27 N CA -2.649 49.844 53.050 -0.929 0.000 0.941 27 N CB 1.735 39.678 38.487 -0.906 0.000 1.122 27 N HN 0.446 nan 8.380 nan 0.000 0.507 28 P HA -0.008 nan 4.420 nan 0.000 0.231 28 P C 1.386 178.590 177.300 -0.160 0.000 1.168 28 P CA 0.263 63.127 63.100 -0.393 0.000 0.779 28 P CB 0.715 32.397 31.700 -0.029 0.000 0.844 29 I N 1.176 121.682 120.570 -0.107 0.000 2.163 29 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 29 I C 1.409 177.486 176.117 -0.067 0.000 1.081 29 I CA 1.662 62.938 61.300 -0.040 0.000 1.353 29 I CB -1.967 36.047 38.000 0.022 0.000 1.054 29 I HN -0.002 nan 8.210 nan 0.000 0.407 30 N N 0.224 118.857 118.700 -0.112 0.000 2.353 30 N HA -0.052 4.687 4.740 -0.000 0.000 0.185 30 N C -0.339 175.095 175.510 -0.127 0.000 1.098 30 N CA 0.186 53.171 53.050 -0.109 0.000 0.872 30 N CB -0.100 38.315 38.487 -0.119 0.000 0.970 30 N HN 0.194 nan 8.380 nan 0.000 0.467 31 D N 0.721 121.012 120.400 -0.183 0.000 3.133 31 D HA -0.171 4.469 4.640 -0.000 0.000 0.239 31 D C -1.329 174.909 176.300 -0.105 0.000 1.136 31 D CA 0.627 54.545 54.000 -0.137 0.000 0.898 31 D CB -1.295 39.494 40.800 -0.019 0.000 0.959 31 D HN 0.620 nan 8.370 nan 0.000 0.415 32 N N -0.884 117.693 118.700 -0.205 0.000 2.859 32 N HA 0.677 5.417 4.740 -0.000 0.000 0.250 32 N C -1.452 173.985 175.510 -0.122 0.000 1.341 32 N CA -0.823 52.158 53.050 -0.114 0.000 0.881 32 N CB 1.398 39.807 38.487 -0.130 0.000 1.516 32 N HN -0.051 nan 8.380 nan 0.000 0.503 33 S N -0.373 115.309 115.700 -0.030 0.000 2.648 33 S HA 0.698 5.167 4.470 -0.000 0.000 0.305 33 S C -1.300 173.249 174.600 -0.084 0.000 1.094 33 S CA -0.514 57.673 58.200 -0.021 0.000 0.983 33 S CB 1.474 64.699 63.200 0.042 0.000 1.101 33 S HN 0.688 nan 8.310 nan 0.000 0.514 34 Q N 1.029 120.771 119.800 -0.096 0.000 2.275 34 Q HA 0.391 4.731 4.340 -0.000 0.000 0.258 34 Q C -1.535 174.416 176.000 -0.082 0.000 0.960 34 Q CA -0.112 55.628 55.803 -0.104 0.000 0.801 34 Q CB 1.513 30.159 28.738 -0.154 0.000 1.302 34 Q HN 0.554 nan 8.270 nan 0.000 0.433 35 S N 4.444 120.108 115.700 -0.060 0.000 2.437 35 S HA 0.076 4.546 4.470 -0.000 0.000 0.304 35 S C 0.791 175.359 174.600 -0.053 0.000 1.167 35 S CA -0.240 57.938 58.200 -0.037 0.000 1.106 35 S CB 0.253 63.441 63.200 -0.020 0.000 1.099 35 S HN 0.690 nan 8.310 nan 0.000 0.524 36 L N 4.975 126.148 121.223 -0.083 0.000 2.209 36 L HA 0.379 4.719 4.340 -0.000 0.000 0.207 36 L C 0.356 177.103 176.870 -0.205 0.000 1.094 36 L CA 1.596 56.316 54.840 -0.201 0.000 0.790 36 L CB -0.326 41.493 42.059 -0.401 0.000 0.932 36 L HN 0.613 nan 8.230 nan 0.000 0.447 37 F N -1.497 118.430 119.950 -0.038 0.000 2.688 37 F HA 0.688 5.215 4.527 -0.000 0.000 0.308 37 F C -0.816 175.168 175.800 0.305 0.000 1.117 37 F CA -1.269 56.782 58.000 0.085 0.000 0.976 37 F CB 0.810 39.816 39.000 0.010 0.000 1.291 37 F HN -0.172 nan 8.300 nan 0.000 0.439 38 E N 2.163 122.502 120.200 0.232 0.000 2.182 38 E HA 0.524 4.873 4.350 -0.000 0.000 0.258 38 E C -0.422 176.317 176.600 0.232 0.000 0.879 38 E CA -0.490 56.046 56.400 0.227 0.000 0.754 38 E CB 1.526 31.297 29.700 0.118 0.000 1.162 38 E HN 1.062 nan 8.360 nan 0.000 0.419 39 K N 2.590 123.182 120.400 0.320 0.000 2.234 39 K HA 0.260 4.579 4.320 -0.000 0.000 0.277 39 K C 0.054 176.676 176.600 0.037 0.000 1.038 39 K CA -0.654 55.770 56.287 0.228 0.000 0.888 39 K CB 0.928 33.678 32.500 0.416 0.000 1.091 39 K HN 0.542 nan 8.250 nan 0.000 0.467 40 E N 1.677 121.877 120.200 -0.000 0.000 2.316 40 E HA 0.292 4.642 4.350 -0.000 0.000 0.275 40 E C 0.072 176.585 176.600 -0.145 0.000 1.029 40 E CA -0.499 55.867 56.400 -0.057 0.000 0.871 40 E CB 0.936 30.625 29.700 -0.017 0.000 1.022 40 E HN 0.545 nan 8.360 nan 0.000 0.418 41 V N 2.045 121.827 119.914 -0.220 0.000 2.567 41 V HA 0.249 4.369 4.120 -0.000 0.000 0.289 41 V C 0.093 176.113 176.094 -0.123 0.000 1.049 41 V CA -0.892 61.242 62.300 -0.276 0.000 0.969 41 V CB 1.591 33.190 31.823 -0.373 0.000 0.995 41 V HN 0.679 nan 8.190 nan 0.000 0.471 42 D N 3.849 124.198 120.400 -0.084 0.000 2.352 42 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 42 D C 1.506 177.793 176.300 -0.022 0.000 1.224 42 D CA 0.483 54.462 54.000 -0.034 0.000 0.879 42 D CB 1.636 42.428 40.800 -0.013 0.000 1.057 42 D HN 0.943 nan 8.370 nan 0.000 0.491 43 T N 0.246 114.792 114.554 -0.014 0.000 3.051 43 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 43 T C 1.524 176.231 174.700 0.011 0.000 1.127 43 T CA 0.538 62.639 62.100 0.001 0.000 1.107 43 T CB 0.024 68.896 68.868 0.006 0.000 0.898 43 T HN 0.148 nan 8.240 nan 0.000 0.517 44 S N 0.511 116.217 115.700 0.009 0.000 2.558 44 S HA 0.387 4.857 4.470 -0.000 0.000 0.217 44 S C 0.476 175.086 174.600 0.016 0.000 0.975 44 S CA -0.124 58.084 58.200 0.013 0.000 0.912 44 S CB -0.224 62.982 63.200 0.011 0.000 0.776 44 S HN 0.482 nan 8.310 nan 0.000 0.526 45 L N 1.078 122.311 121.223 0.018 0.000 2.319 45 L HA 0.483 4.823 4.340 -0.000 0.000 0.267 45 L C 0.548 177.441 176.870 0.039 0.000 1.011 45 L CA -0.859 53.995 54.840 0.024 0.000 0.818 45 L CB 1.631 43.703 42.059 0.023 0.000 1.316 45 L HN 0.081 nan 8.230 nan 0.000 0.432 46 S N 0.473 116.200 115.700 0.044 0.000 2.600 46 S HA 0.184 4.654 4.470 -0.000 0.000 0.265 46 S C 1.066 175.726 174.600 0.100 0.000 1.325 46 S CA -0.710 57.527 58.200 0.063 0.000 1.002 46 S CB 0.750 63.979 63.200 0.049 0.000 0.921 46 S HN 0.471 nan 8.310 nan 0.000 0.554 47 L N 1.240 122.545 121.223 0.137 0.000 2.093 47 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 47 L C 2.752 179.740 176.870 0.195 0.000 1.085 47 L CA 1.832 56.816 54.840 0.239 0.000 0.755 47 L CB -2.495 39.717 42.059 0.254 0.000 0.904 47 L HN 0.854 nan 8.230 nan 0.000 0.435 48 T N 0.298 114.904 114.554 0.087 0.000 2.746 48 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 48 T C 2.018 176.676 174.700 -0.071 0.000 1.039 48 T CA 1.312 63.403 62.100 -0.015 0.000 1.142 48 T CB -0.160 68.693 68.868 -0.025 0.000 0.866 48 T HN 0.406 nan 8.240 nan 0.000 0.444 49 A N 2.268 125.082 122.820 -0.011 0.000 1.930 49 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 49 A C 2.312 179.916 177.584 0.034 0.000 1.175 49 A CA 1.269 53.294 52.037 -0.019 0.000 0.627 49 A CB -0.574 18.427 19.000 0.001 0.000 0.815 49 A HN 0.405 nan 8.150 nan 0.000 0.443 50 N N 0.011 118.781 118.700 0.117 0.000 2.120 50 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 50 N C 1.763 177.491 175.510 0.364 0.000 1.024 50 N CA 1.318 54.489 53.050 0.202 0.000 0.852 50 N CB -0.325 38.267 38.487 0.174 0.000 1.003 50 N HN 0.479 nan 8.380 nan 0.000 0.424 51 L N 1.488 122.922 121.223 0.351 0.000 2.017 51 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 51 L C 2.334 179.262 176.870 0.096 0.000 1.073 51 L CA 1.323 56.328 54.840 0.275 0.000 0.745 51 L CB -0.241 41.823 42.059 0.008 0.000 0.894 51 L HN 0.114 nan 8.230 nan 0.000 0.432 52 K N -0.396 119.844 120.400 -0.265 0.000 2.097 52 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 52 K C 1.905 178.542 176.600 0.063 0.000 1.049 52 K CA 1.326 57.416 56.287 -0.328 0.000 0.933 52 K CB -0.198 32.057 32.500 -0.408 0.000 0.717 52 K HN 0.278 nan 8.250 nan 0.000 0.442 53 N N 0.630 119.391 118.700 0.101 0.000 2.084 53 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 53 N C 1.854 177.499 175.510 0.225 0.000 1.030 53 N CA 1.071 54.218 53.050 0.163 0.000 0.849 53 N CB -0.420 38.142 38.487 0.124 0.000 1.012 53 N HN -0.053 nan 8.380 nan 0.000 0.423 54 V N 0.580 120.660 119.914 0.276 0.000 2.407 54 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 54 V C 1.895 178.060 176.094 0.118 0.000 1.055 54 V CA 1.239 63.679 62.300 0.234 0.000 1.049 54 V CB -0.640 31.428 31.823 0.410 0.000 0.662 54 V HN 0.107 nan 8.190 nan 0.000 0.455 55 F N -0.059 119.968 119.950 0.128 0.000 2.186 55 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 55 F C 2.464 178.316 175.800 0.087 0.000 1.090 55 F CA 1.951 60.015 58.000 0.106 0.000 1.307 55 F CB -0.621 38.555 39.000 0.294 0.000 1.019 55 F HN 0.255 nan 8.300 nan 0.000 0.489 56 H N 0.129 119.319 119.070 0.199 0.000 2.357 56 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 56 H C 1.835 177.185 175.328 0.037 0.000 1.082 56 H CA 2.139 58.249 56.048 0.103 0.000 1.342 56 H CB -0.117 29.694 29.762 0.083 0.000 1.389 56 H HN 0.301 nan 8.280 nan 0.000 0.511 57 E N -0.436 119.723 120.200 -0.069 0.000 2.299 57 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 57 E C -0.055 176.463 176.600 -0.137 0.000 0.998 57 E CA 0.458 56.777 56.400 -0.135 0.000 0.851 57 E CB 0.412 30.104 29.700 -0.013 0.000 0.795 57 E HN 0.185 nan 8.360 nan 0.000 0.492 58 S N 1.610 117.200 115.700 -0.183 0.000 2.448 58 S HA 0.093 4.563 4.470 -0.000 0.000 0.320 58 S C 0.036 174.459 174.600 -0.295 0.000 1.071 58 S CA -0.645 57.400 58.200 -0.258 0.000 1.113 58 S CB 1.193 64.065 63.200 -0.546 0.000 0.972 58 S HN 0.093 nan 8.310 nan 0.000 0.465 59 D N 2.248 122.567 120.400 -0.135 0.000 2.149 59 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 59 D C 1.608 177.930 176.300 0.036 0.000 0.990 59 D CA 1.220 55.184 54.000 -0.061 0.000 0.839 59 D CB -0.108 40.687 40.800 -0.008 0.000 0.948 59 D HN 0.728 nan 8.370 nan 0.000 0.460 60 F N 0.241 120.139 119.950 -0.087 0.000 2.451 60 F HA 0.037 4.563 4.527 -0.000 0.000 0.299 60 F C 1.804 177.747 175.800 0.239 0.000 1.101 60 F CA 0.465 58.459 58.000 -0.011 0.000 1.436 60 F CB -0.770 38.120 39.000 -0.184 0.000 1.074 60 F HN -0.138 nan 8.300 nan 0.000 0.553 61 L N -0.018 120.820 121.223 -0.642 0.000 2.554 61 L HA 0.040 4.380 4.340 -0.000 0.000 0.226 61 L C 1.607 178.467 176.870 -0.016 0.000 1.137 61 L CA 0.324 54.902 54.840 -0.437 0.000 0.863 61 L CB -0.573 40.869 42.059 -1.028 0.000 0.985 61 L HN 0.124 nan 8.230 nan 0.000 0.451 62 S N -1.116 114.587 115.700 0.004 0.000 2.671 62 S HA 0.126 4.596 4.470 -0.000 0.000 0.220 62 S C -0.174 174.372 174.600 -0.090 0.000 0.951 62 S CA 0.002 58.170 58.200 -0.054 0.000 0.932 62 S CB -0.252 62.840 63.200 -0.180 0.000 0.777 62 S HN 0.187 nan 8.310 nan 0.000 0.508 63 Y N 0.876 121.211 120.300 0.058 0.000 2.549 63 Y HA 0.446 4.996 4.550 -0.000 0.000 0.339 63 Y C 0.529 176.331 175.900 -0.164 0.000 1.053 63 Y CA -1.020 57.028 58.100 -0.087 0.000 1.105 63 Y CB 1.154 39.519 38.460 -0.158 0.000 1.258 63 Y HN -0.134 nan 8.280 nan 0.000 0.478 64 S N 1.470 117.116 115.700 -0.090 0.000 2.499 64 S HA 0.419 4.889 4.470 -0.000 0.000 0.279 64 S C -1.341 173.078 174.600 -0.301 0.000 1.219 64 S CA -0.527 57.630 58.200 -0.071 0.000 1.062 64 S CB -0.015 63.172 63.200 -0.021 0.000 0.978 64 S HN 0.370 nan 8.310 nan 0.000 0.489 65 Y N 1.147 121.538 120.300 0.151 0.000 2.528 65 Y HA 0.395 4.945 4.550 -0.000 0.000 0.335 65 Y C 1.401 177.341 175.900 0.068 0.000 1.093 65 Y CA -0.985 57.181 58.100 0.109 0.000 1.134 65 Y CB 1.062 39.586 38.460 0.107 0.000 1.253 65 Y HN 0.550 nan 8.280 nan 0.000 0.478 66 K N 0.859 121.387 120.400 0.213 0.000 2.097 66 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 66 K C 0.226 176.902 176.600 0.127 0.000 1.050 66 K CA 1.251 57.617 56.287 0.131 0.000 0.938 66 K CB 0.288 32.858 32.500 0.116 0.000 0.718 66 K HN 0.717 nan 8.250 nan 0.000 0.442 67 R N -0.342 120.246 120.500 0.146 0.000 2.626 67 R HA 0.313 4.652 4.340 -0.000 0.000 0.274 67 R C -2.014 174.288 176.300 0.004 0.000 1.031 67 R CA -0.693 55.450 56.100 0.073 0.000 0.898 67 R CB 2.227 32.570 30.300 0.071 0.000 1.222 67 R HN -0.096 nan 8.270 nan 0.000 0.455 68 V N 4.068 123.925 119.914 -0.095 0.000 2.443 68 V HA 0.426 4.546 4.120 -0.000 0.000 0.293 68 V C -0.960 175.007 176.094 -0.212 0.000 1.021 68 V CA -1.034 61.111 62.300 -0.258 0.000 0.848 68 V CB 1.751 33.224 31.823 -0.583 0.000 0.998 68 V HN 0.718 nan 8.190 nan 0.000 0.424 69 N N 5.041 123.644 118.700 -0.161 0.000 2.400 69 N HA 0.628 5.368 4.740 -0.000 0.000 0.288 69 N C -0.795 174.631 175.510 -0.140 0.000 1.024 69 N CA -0.466 52.542 53.050 -0.071 0.000 0.894 69 N CB 2.410 40.884 38.487 -0.021 0.000 1.173 69 N HN 0.399 nan 8.380 nan 0.000 0.487 73 A N 4.179 127.035 122.820 0.059 0.000 2.310 73 A HA 0.810 5.130 4.320 -0.000 0.000 0.300 73 A C 0.188 177.854 177.584 0.136 0.000 1.269 73 A CA -0.071 52.015 52.037 0.081 0.000 0.909 73 A CB 0.761 19.809 19.000 0.081 0.000 1.144 73 A HN 0.801 nan 8.150 nan 0.000 0.540 74 S N 1.470 117.278 115.700 0.180 0.000 2.567 74 S HA 0.365 4.834 4.470 -0.000 0.000 0.270 74 S C 0.426 175.200 174.600 0.289 0.000 1.152 74 S CA -0.089 58.235 58.200 0.208 0.000 0.835 74 S CB 0.974 64.298 63.200 0.207 0.000 1.115 74 S HN 0.824 nan 8.310 nan 0.000 0.459 75 K N 1.224 121.731 120.400 0.178 0.000 2.459 75 K HA 0.213 4.533 4.320 -0.000 0.000 0.193 75 K C 0.305 176.873 176.600 -0.054 0.000 1.030 75 K CA 0.017 56.349 56.287 0.075 0.000 1.026 75 K CB -0.074 32.409 32.500 -0.028 0.000 0.809 75 K HN 0.382 nan 8.250 nan 0.000 0.504 76 R N 1.759 122.279 120.500 0.033 0.000 3.701 76 R HA 0.175 4.515 4.340 -0.000 0.000 0.210 76 R C -1.092 175.260 176.300 0.087 0.000 1.598 76 R CA -0.271 55.699 56.100 -0.217 0.000 1.427 76 R CB -0.373 29.912 30.300 -0.026 0.000 1.339 76 R HN 0.228 nan 8.270 nan 0.000 0.720 77 F N -2.866 117.097 119.950 0.020 0.000 2.645 77 F HA 0.677 5.204 4.527 -0.000 0.000 0.310 77 F C -0.689 175.313 175.800 0.337 0.000 1.102 77 F CA -0.928 57.243 58.000 0.285 0.000 0.952 77 F CB 1.668 40.815 39.000 0.245 0.000 1.326 77 F HN -0.195 nan 8.300 nan 0.000 0.456 81 P HA 0.151 nan 4.420 nan 0.000 0.269 81 P C 0.993 178.354 177.300 0.102 0.000 1.209 81 P CA -0.292 62.857 63.100 0.081 0.000 0.776 81 P CB 0.948 32.692 31.700 0.073 0.000 0.876 82 L N 4.029 125.304 121.223 0.087 0.000 2.042 82 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 82 L C 1.973 178.927 176.870 0.141 0.000 1.076 82 L CA 1.921 56.830 54.840 0.115 0.000 0.749 82 L CB -1.221 40.889 42.059 0.084 0.000 0.893 82 L HN 0.510 nan 8.230 nan 0.000 0.432 83 E N -0.968 119.291 120.200 0.098 0.000 2.338 83 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 83 E C 1.758 178.404 176.600 0.076 0.000 1.007 83 E CA 1.217 57.664 56.400 0.078 0.000 0.849 83 E CB -0.417 29.317 29.700 0.057 0.000 0.774 83 E HN 0.603 nan 8.360 nan 0.000 0.506 84 L N 0.022 121.304 121.223 0.098 0.000 2.640 84 L HA 0.270 4.610 4.340 -0.000 0.000 0.230 84 L C 0.307 177.247 176.870 0.116 0.000 1.123 84 L CA -0.536 54.355 54.840 0.085 0.000 0.900 84 L CB 0.240 42.347 42.059 0.080 0.000 1.146 84 L HN 0.089 nan 8.230 nan 0.000 0.484 85 F N 1.733 121.673 119.950 -0.018 0.000 2.394 85 F HA 0.405 4.931 4.527 -0.000 0.000 0.340 85 F C 0.046 175.804 175.800 -0.071 0.000 1.105 85 F CA -0.411 57.559 58.000 -0.051 0.000 1.124 85 F CB 0.733 39.695 39.000 -0.064 0.000 1.145 85 F HN -0.128 nan 8.300 nan 0.000 0.505 86 E N 4.953 124.540 120.200 -1.022 0.000 2.263 86 E HA 0.072 4.422 4.350 -0.000 0.000 0.268 86 E C 0.372 176.216 176.600 -1.260 0.000 0.884 86 E CA -0.375 55.501 56.400 -0.873 0.000 0.766 86 E CB 1.696 31.159 29.700 -0.395 0.000 1.196 86 E HN 0.879 nan 8.360 nan 0.000 0.416 87 E N 2.638 122.233 120.200 -1.009 0.000 2.097 87 E HA -0.277 4.072 4.350 -0.000 0.000 0.196 87 E C 1.301 177.698 176.600 -0.338 0.000 1.000 87 E CA 1.671 57.695 56.400 -0.627 0.000 0.804 87 E CB 0.258 29.855 29.700 -0.171 0.000 0.740 87 E HN 0.578 nan 8.360 nan 0.000 0.454 88 E N -0.663 119.379 120.200 -0.263 0.000 2.338 88 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 88 E C 1.505 178.023 176.600 -0.138 0.000 1.007 88 E CA 0.768 57.079 56.400 -0.149 0.000 0.849 88 E CB 0.242 29.873 29.700 -0.114 0.000 0.774 88 E HN 0.257 nan 8.360 nan 0.000 0.506 89 Q N -1.030 118.643 119.800 -0.212 0.000 2.282 89 Q HA 0.178 4.517 4.340 -0.000 0.000 0.206 89 Q C 1.719 177.676 176.000 -0.072 0.000 0.878 89 Q CA 0.597 56.319 55.803 -0.135 0.000 0.944 89 Q CB 0.736 29.381 28.738 -0.155 0.000 1.100 89 Q HN 0.277 nan 8.270 nan 0.000 0.509 90 A N 1.840 124.602 122.820 -0.097 0.000 1.873 90 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 90 A C 2.000 179.645 177.584 0.101 0.000 1.193 90 A CA 1.768 53.849 52.037 0.072 0.000 0.629 90 A CB -0.389 18.677 19.000 0.111 0.000 0.826 90 A HN 0.362 nan 8.150 nan 0.000 0.447 91 E N -0.436 119.808 120.200 0.074 0.000 2.106 91 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 91 E C 2.049 178.785 176.600 0.227 0.000 0.984 91 E CA 0.980 57.458 56.400 0.131 0.000 0.806 91 E CB -0.283 29.512 29.700 0.159 0.000 0.750 91 E HN 0.638 nan 8.360 nan 0.000 0.458 92 L N 0.533 121.852 121.223 0.161 0.000 2.012 92 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 92 L C 2.584 179.554 176.870 0.166 0.000 1.073 92 L CA 0.636 55.570 54.840 0.156 0.000 0.748 92 L CB -0.388 41.712 42.059 0.069 0.000 0.891 92 L HN 0.197 nan 8.230 nan 0.000 0.431 93 L N -0.696 120.611 121.223 0.139 0.000 2.046 93 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 93 L C 2.329 179.307 176.870 0.180 0.000 1.077 93 L CA 1.625 56.557 54.840 0.152 0.000 0.747 93 L CB -0.674 41.473 42.059 0.145 0.000 0.896 93 L HN 0.086 nan 8.230 nan 0.000 0.432 94 F N -0.791 119.162 119.950 0.006 0.000 2.102 94 F HA -0.284 4.242 4.527 -0.000 0.000 0.298 94 F C 1.935 177.664 175.800 -0.119 0.000 1.105 94 F CA 1.712 59.660 58.000 -0.087 0.000 1.239 94 F CB -0.442 38.377 39.000 -0.300 0.000 0.991 94 F HN 0.142 nan 8.300 nan 0.000 0.474 95 Y N -1.398 119.043 120.300 0.235 0.000 2.583 95 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 95 Y C 2.249 178.180 175.900 0.051 0.000 1.157 95 Y CA 1.165 59.330 58.100 0.108 0.000 1.315 95 Y CB -1.164 37.393 38.460 0.162 0.000 1.021 95 Y HN 0.268 nan 8.280 nan 0.000 0.536 96 H N -0.343 118.758 119.070 0.052 0.000 2.470 96 H HA 0.032 4.588 4.556 -0.000 0.000 0.289 96 H C 1.474 176.732 175.328 -0.117 0.000 1.033 96 H CA 1.394 57.435 56.048 -0.011 0.000 1.331 96 H CB 0.155 29.912 29.762 -0.007 0.000 1.414 96 H HN 0.135 nan 8.280 nan 0.000 0.545 97 N N -0.605 117.922 118.700 -0.288 0.000 2.322 97 N HA -0.001 4.739 4.740 -0.000 0.000 0.181 97 N C -0.490 174.495 175.510 -0.875 0.000 1.088 97 N CA 0.229 52.925 53.050 -0.590 0.000 0.885 97 N CB 0.768 38.896 38.487 -0.599 0.000 1.013 97 N HN 0.378 nan 8.380 nan 0.000 0.472 98 H N 0.222 119.052 119.070 -0.400 0.000 2.768 98 H HA 0.246 4.802 4.556 -0.000 0.000 0.371 98 H C -0.569 174.722 175.328 -0.061 0.000 1.151 98 H CA -0.578 55.261 56.048 -0.347 0.000 1.165 98 H CB 1.798 31.144 29.762 -0.694 0.000 1.722 98 H HN -0.105 nan 8.280 nan 0.000 0.543 99 Q N 1.594 121.458 119.800 0.105 0.000 2.364 99 Q HA 0.118 4.458 4.340 -0.000 0.000 0.267 99 Q C -0.335 175.797 176.000 0.220 0.000 0.999 99 Q CA 0.075 55.947 55.803 0.115 0.000 0.886 99 Q CB 0.588 29.358 28.738 0.054 0.000 1.243 99 Q HN 0.379 nan 8.270 nan 0.000 0.415 100 K N 2.342 122.797 120.400 0.092 0.000 2.440 100 K HA 0.118 4.437 4.320 -0.000 0.000 0.270 100 K C -0.186 176.396 176.600 -0.031 0.000 0.980 100 K CA 0.380 56.580 56.287 -0.145 0.000 0.953 100 K CB 0.517 32.859 32.500 -0.263 0.000 0.925 100 K HN 0.476 nan 8.250 nan 0.000 0.497 101 R N 1.605 122.066 120.500 -0.065 0.000 2.523 101 R HA -0.004 4.335 4.340 -0.000 0.000 0.278 101 R C -0.047 176.253 176.300 -0.000 0.000 1.150 101 R CA -0.309 55.812 56.100 0.035 0.000 0.987 101 R CB 1.184 31.576 30.300 0.154 0.000 1.232 101 R HN 0.677 nan 8.270 nan 0.000 0.424 102 E N 2.370 122.564 120.200 -0.010 0.000 2.072 102 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 102 E C 0.363 176.970 176.600 0.012 0.000 0.985 102 E CA 1.416 57.808 56.400 -0.014 0.000 0.801 102 E CB 0.103 29.794 29.700 -0.015 0.000 0.750 102 E HN 0.531 nan 8.360 nan 0.000 0.452 103 N N 0.767 119.486 118.700 0.031 0.000 2.843 103 N HA 0.040 4.780 4.740 -0.000 0.000 0.284 103 N C -1.319 174.221 175.510 0.050 0.000 1.274 103 N CA 0.002 53.074 53.050 0.037 0.000 1.045 103 N CB 0.109 38.620 38.487 0.040 0.000 1.370 103 N HN 0.124 nan 8.380 nan 0.000 0.525 104 E N 0.182 120.414 120.200 0.054 0.000 2.272 104 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 104 E C -1.035 175.564 176.600 -0.001 0.000 0.877 104 E CA -0.679 55.755 56.400 0.058 0.000 0.755 104 E CB 1.338 31.131 29.700 0.155 0.000 1.192 104 E HN 0.167 nan 8.360 nan 0.000 0.422 105 I N 3.881 124.387 120.570 -0.107 0.000 2.412 105 I HA 0.332 4.502 4.170 -0.000 0.000 0.296 105 I C -0.103 175.796 176.117 -0.364 0.000 0.987 105 I CA -0.889 60.270 61.300 -0.234 0.000 1.180 105 I CB 1.731 39.504 38.000 -0.380 0.000 1.340 105 I HN 0.351 nan 8.210 nan 0.000 0.455 109 N N 2.694 121.577 118.700 0.305 0.000 2.372 109 N HA 0.661 5.401 4.740 -0.000 0.000 0.285 109 N C -1.448 174.149 175.510 0.146 0.000 1.008 109 N CA -0.807 52.347 53.050 0.173 0.000 0.880 109 N CB 2.316 40.914 38.487 0.184 0.000 1.239 109 N HN 0.555 nan 8.380 nan 0.000 0.484 110 I N 2.524 123.169 120.570 0.126 0.000 2.342 110 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 110 I C -0.663 175.493 176.117 0.066 0.000 1.010 110 I CA -0.631 60.712 61.300 0.073 0.000 1.308 110 I CB 0.757 38.824 38.000 0.111 0.000 1.400 110 I HN 0.288 nan 8.210 nan 0.000 0.488 111 L N 7.213 128.463 121.223 0.044 0.000 2.353 111 L HA 0.163 4.503 4.340 -0.000 0.000 0.269 111 L C 1.321 178.216 176.870 0.042 0.000 1.085 111 L CA 0.173 55.038 54.840 0.042 0.000 0.938 111 L CB 0.657 42.739 42.059 0.037 0.000 1.312 111 L HN 0.502 nan 8.230 nan 0.000 0.429 112 K N 1.814 122.241 120.400 0.044 0.000 2.032 112 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 112 K C 2.443 179.066 176.600 0.038 0.000 1.048 112 K CA 2.001 58.315 56.287 0.045 0.000 0.927 112 K CB -0.208 32.319 32.500 0.045 0.000 0.712 112 K HN 0.704 nan 8.250 nan 0.000 0.441 113 K N 0.603 121.020 120.400 0.028 0.000 2.152 113 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 113 K C 1.900 178.521 176.600 0.034 0.000 1.048 113 K CA 2.289 58.590 56.287 0.022 0.000 0.933 113 K CB -1.116 31.387 32.500 0.005 0.000 0.721 113 K HN 0.799 nan 8.250 nan 0.000 0.447 114 N N 0.147 118.874 118.700 0.046 0.000 2.280 114 N HA 0.042 4.782 4.740 -0.000 0.000 0.192 114 N C -0.472 175.082 175.510 0.073 0.000 1.109 114 N CA 0.099 53.192 53.050 0.073 0.000 0.855 114 N CB 0.595 39.139 38.487 0.095 0.000 0.974 114 N HN 0.379 nan 8.380 nan 0.000 0.482 115 N N 0.230 118.965 118.700 0.059 0.000 2.727 115 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 115 N C -0.979 174.566 175.510 0.058 0.000 1.048 115 N CA 1.101 54.186 53.050 0.058 0.000 0.714 115 N CB -1.344 37.178 38.487 0.058 0.000 0.959 115 N HN 0.262 nan 8.380 nan 0.000 0.544 116 V N -4.755 115.189 119.914 0.050 0.000 3.159 116 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 116 V C -0.001 176.090 176.094 -0.005 0.000 1.190 116 V CA -0.852 61.471 62.300 0.039 0.000 1.037 116 V CB 3.009 34.870 31.823 0.064 0.000 1.060 116 V HN -0.175 nan 8.190 nan 0.000 0.437 117 V N 2.945 122.826 119.914 -0.054 0.000 2.656 117 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 117 V C -0.758 175.315 176.094 -0.035 0.000 1.051 117 V CA -0.478 61.723 62.300 -0.165 0.000 0.893 117 V CB 1.849 33.288 31.823 -0.640 0.000 0.999 117 V HN 0.774 nan 8.190 nan 0.000 0.426 118 I N 5.208 125.812 120.570 0.057 0.000 2.355 118 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 118 I C -0.221 176.081 176.117 0.309 0.000 0.999 118 I CA -0.295 61.122 61.300 0.195 0.000 1.163 118 I CB 1.561 39.653 38.000 0.153 0.000 1.316 118 I HN 0.464 nan 8.210 nan 0.000 0.454 119 I N 7.821 128.590 120.570 0.332 0.000 2.331 119 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 119 I C -0.447 175.910 176.117 0.401 0.000 0.998 119 I CA -0.572 60.908 61.300 0.299 0.000 1.267 119 I CB 0.898 39.060 38.000 0.270 0.000 1.386 119 I HN 0.418 nan 8.210 nan 0.000 0.476 120 F N 3.469 123.408 119.950 -0.018 0.000 2.613 120 F HA 0.886 5.413 4.527 -0.000 0.000 0.310 120 F C -0.164 175.421 175.800 -0.358 0.000 1.085 120 F CA -1.009 56.977 58.000 -0.023 0.000 0.945 120 F CB 0.980 40.042 39.000 0.103 0.000 1.298 120 F HN 0.396 nan 8.300 nan 0.000 0.455 121 G N 1.917 110.612 108.800 -0.175 0.000 2.412 121 G HA2 0.645 4.605 3.960 -0.000 0.000 0.318 121 G HA3 0.645 4.605 3.960 -0.000 0.000 0.318 121 G C -1.746 173.166 174.900 0.021 0.000 1.146 121 G CA -0.986 43.949 45.100 -0.275 0.000 0.882 121 G HN 1.040 nan 8.290 nan 0.000 0.501 122 I N 0.572 121.109 120.570 -0.054 0.000 2.656 122 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 122 I C -1.105 175.039 176.117 0.044 0.000 1.144 122 I CA -0.946 60.392 61.300 0.064 0.000 1.038 122 I CB 2.324 40.371 38.000 0.079 0.000 1.244 122 I HN 0.559 nan 8.210 nan 0.000 0.420 123 D N 5.622 126.081 120.400 0.098 0.000 2.493 123 D HA -0.045 4.594 4.640 -0.000 0.000 0.240 123 D C 1.059 177.415 176.300 0.094 0.000 1.142 123 D CA 0.536 54.591 54.000 0.092 0.000 0.872 123 D CB 1.161 42.024 40.800 0.105 0.000 1.173 123 D HN 0.546 nan 8.370 nan 0.000 0.467 124 K N 1.762 122.205 120.400 0.071 0.000 2.057 124 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 124 K C 1.736 178.412 176.600 0.127 0.000 1.050 124 K CA 1.153 57.494 56.287 0.089 0.000 0.935 124 K CB 0.047 32.576 32.500 0.048 0.000 0.715 124 K HN 0.396 nan 8.250 nan 0.000 0.439 125 S N 0.123 115.879 115.700 0.093 0.000 2.370 125 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 125 S C 1.864 176.530 174.600 0.110 0.000 1.033 125 S CA 1.800 60.051 58.200 0.084 0.000 1.011 125 S CB -0.388 62.845 63.200 0.054 0.000 0.852 125 S HN 0.440 nan 8.310 nan 0.000 0.457 126 T N 0.847 115.474 114.554 0.122 0.000 2.708 126 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 126 T C 1.562 176.376 174.700 0.190 0.000 1.037 126 T CA 1.478 63.668 62.100 0.151 0.000 1.146 126 T CB -0.470 68.486 68.868 0.146 0.000 0.865 126 T HN 0.526 nan 8.240 nan 0.000 0.435 127 Y N 2.110 122.449 120.300 0.065 0.000 2.128 127 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 127 Y C 2.564 178.478 175.900 0.023 0.000 1.154 127 Y CA 1.798 59.895 58.100 -0.007 0.000 1.149 127 Y CB -0.918 37.434 38.460 -0.180 0.000 0.976 127 Y HN 0.129 nan 8.280 nan 0.000 0.505 128 T N 0.881 115.394 114.554 -0.069 0.000 2.720 128 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 128 T C 1.558 176.172 174.700 -0.144 0.000 1.037 128 T CA 1.722 63.746 62.100 -0.125 0.000 1.144 128 T CB -0.846 68.041 68.868 0.033 0.000 0.864 128 T HN 0.469 nan 8.240 nan 0.000 0.444 129 F N 1.567 121.413 119.950 -0.174 0.000 2.102 129 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 129 F C 1.922 177.550 175.800 -0.287 0.000 1.105 129 F CA 1.094 58.967 58.000 -0.213 0.000 1.239 129 F CB -0.459 38.425 39.000 -0.193 0.000 0.991 129 F HN 0.035 nan 8.300 nan 0.000 0.474 130 L N 0.160 121.256 121.223 -0.212 0.000 2.093 130 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 130 L C 2.153 178.891 176.870 -0.220 0.000 1.085 130 L CA 1.643 56.355 54.840 -0.213 0.000 0.755 130 L CB -0.884 41.287 42.059 0.186 0.000 0.904 130 L HN 0.240 nan 8.230 nan 0.000 0.435 131 N N 0.161 118.668 118.700 -0.321 0.000 2.244 131 N HA -0.192 4.547 4.740 -0.000 0.000 0.183 131 N C 1.712 177.069 175.510 -0.255 0.000 1.016 131 N CA 1.096 53.969 53.050 -0.294 0.000 0.866 131 N CB 0.148 38.272 38.487 -0.605 0.000 0.980 131 N HN 0.310 nan 8.380 nan 0.000 0.430 132 E N -0.625 119.362 120.200 -0.354 0.000 2.072 132 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 132 E C 1.852 178.206 176.600 -0.410 0.000 0.985 132 E CA 0.806 57.004 56.400 -0.337 0.000 0.801 132 E CB 0.022 29.508 29.700 -0.356 0.000 0.750 132 E HN 0.431 nan 8.360 nan 0.000 0.452 133 Q N -0.348 119.057 119.800 -0.658 0.000 2.083 133 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 133 Q C 0.129 175.727 176.000 -0.670 0.000 0.969 133 Q CA 1.161 56.474 55.803 -0.817 0.000 0.838 133 Q CB 0.197 28.142 28.738 -1.321 0.000 0.900 133 Q HN 0.353 nan 8.270 nan 0.000 0.436 134 Y N -0.659 119.573 120.300 -0.113 0.000 2.681 134 Y HA 0.302 4.852 4.550 -0.000 0.000 0.347 134 Y C -1.799 174.085 175.900 -0.027 0.000 1.029 134 Y CA -2.835 55.245 58.100 -0.035 0.000 1.279 134 Y CB 1.176 39.627 38.460 -0.015 0.000 1.096 134 Y HN 0.009 nan 8.280 nan 0.000 0.580 135 P HA -0.121 nan 4.420 nan 0.000 0.221 135 P C 0.271 177.636 177.300 0.108 0.000 1.145 135 P CA 1.445 64.586 63.100 0.068 0.000 0.795 135 P CB 0.446 32.166 31.700 0.034 0.000 0.775 136 E N -1.338 118.932 120.200 0.117 0.000 2.569 136 E HA 0.330 4.680 4.350 -0.000 0.000 0.205 136 E C 0.302 176.944 176.600 0.071 0.000 1.006 136 E CA -0.340 56.117 56.400 0.095 0.000 0.985 136 E CB -0.269 29.475 29.700 0.073 0.000 1.060 136 E HN 0.086 nan 8.360 nan 0.000 0.460 137 A N 1.518 124.377 122.820 0.066 0.000 2.483 137 A HA 0.261 4.581 4.320 -0.000 0.000 0.238 137 A C 0.136 177.642 177.584 -0.130 0.000 1.070 137 A CA -0.147 51.822 52.037 -0.113 0.000 0.770 137 A CB 0.369 19.201 19.000 -0.280 0.000 1.008 137 A HN 0.022 nan 8.150 nan 0.000 0.497 138 R N 1.039 121.414 120.500 -0.208 0.000 2.229 138 R HA 0.405 4.745 4.340 -0.000 0.000 0.328 138 R C -1.610 174.453 176.300 -0.394 0.000 1.009 138 R CA -0.017 55.965 56.100 -0.198 0.000 0.864 138 R CB 0.404 30.657 30.300 -0.080 0.000 1.085 138 R HN 0.556 nan 8.270 nan 0.000 0.453 139 F N 3.039 122.835 119.950 -0.258 0.000 2.420 139 F HA 0.399 4.926 4.527 -0.000 0.000 0.342 139 F C -0.059 175.536 175.800 -0.341 0.000 1.113 139 F CA -0.474 57.458 58.000 -0.113 0.000 1.059 139 F CB 0.937 40.016 39.000 0.130 0.000 1.128 139 F HN 0.336 nan 8.300 nan 0.000 0.475 140 Y N 0.230 120.550 120.300 0.033 0.000 2.545 140 Y HA 0.401 4.951 4.550 -0.000 0.000 0.348 140 Y C 0.107 175.520 175.900 -0.812 0.000 1.002 140 Y CA -1.208 56.689 58.100 -0.337 0.000 1.039 140 Y CB 2.034 40.342 38.460 -0.253 0.000 1.271 140 Y HN 0.476 nan 8.280 nan 0.000 0.467 141 S N 1.102 116.113 115.700 -1.148 0.000 2.576 141 S HA -0.000 4.469 4.470 -0.000 0.000 0.276 141 S C 1.117 175.470 174.600 -0.411 0.000 1.339 141 S CA -0.336 57.315 58.200 -0.915 0.000 1.039 141 S CB 1.140 63.901 63.200 -0.731 0.000 0.902 141 S HN 0.907 nan 8.310 nan 0.000 0.516 142 Q N 3.047 122.675 119.800 -0.285 0.000 2.170 142 Q HA -0.103 4.236 4.340 -0.000 0.000 0.203 142 Q C 1.754 177.589 176.000 -0.276 0.000 0.976 142 Q CA 1.833 57.504 55.803 -0.220 0.000 0.858 142 Q CB -0.328 28.340 28.738 -0.116 0.000 0.907 142 Q HN 0.830 nan 8.270 nan 0.000 0.433 143 S N 0.029 115.518 115.700 -0.351 0.000 2.419 143 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 143 S C 1.772 176.176 174.600 -0.326 0.000 1.019 143 S CA 1.457 59.428 58.200 -0.383 0.000 0.982 143 S CB -0.316 62.493 63.200 -0.652 0.000 0.789 143 S HN 0.506 nan 8.310 nan 0.000 0.490 144 T N 2.746 117.140 114.554 -0.268 0.000 2.614 144 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 144 T C -0.602 173.956 174.700 -0.238 0.000 1.055 144 T CA 1.420 63.413 62.100 -0.178 0.000 1.162 144 T CB -1.415 67.413 68.868 -0.066 0.000 0.863 144 T HN 0.395 nan 8.240 nan 0.000 0.414 145 P HA 0.035 nan 4.420 nan 0.000 0.218 145 P C 1.628 178.685 177.300 -0.404 0.000 1.149 145 P CA 0.892 63.775 63.100 -0.362 0.000 0.817 145 P CB -0.253 31.191 31.700 -0.427 0.000 0.785 146 L N -0.902 120.027 121.223 -0.489 0.000 2.046 146 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 146 L C 2.766 179.267 176.870 -0.615 0.000 1.077 146 L CA 1.344 55.744 54.840 -0.733 0.000 0.747 146 L CB -0.761 40.864 42.059 -0.724 0.000 0.896 146 L HN -0.126 nan 8.230 nan 0.000 0.432 147 I N -0.329 120.025 120.570 -0.360 0.000 2.226 147 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 147 I C 2.482 178.594 176.117 -0.007 0.000 1.100 147 I CA 1.301 62.599 61.300 -0.004 0.000 1.374 147 I CB -0.262 37.775 38.000 0.062 0.000 1.057 147 I HN 0.288 nan 8.210 nan 0.000 0.413 148 E N -0.013 120.120 120.200 -0.112 0.000 2.077 148 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 148 E C 2.086 178.580 176.600 -0.176 0.000 0.989 148 E CA 1.607 57.939 56.400 -0.113 0.000 0.800 148 E CB -0.285 29.341 29.700 -0.122 0.000 0.746 148 E HN 0.505 nan 8.360 nan 0.000 0.452 149 Y N 0.636 120.698 120.300 -0.397 0.000 2.133 149 Y HA -0.241 4.309 4.550 -0.000 0.000 0.287 149 Y C 1.976 177.591 175.900 -0.476 0.000 1.134 149 Y CA 1.558 59.381 58.100 -0.461 0.000 1.133 149 Y CB -0.289 37.799 38.460 -0.620 0.000 0.987 149 Y HN -0.083 nan 8.280 nan 0.000 0.502 150 F N -0.457 119.221 119.950 -0.452 0.000 2.216 150 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 150 F C 2.969 178.043 175.800 -1.211 0.000 1.085 150 F CA 1.390 58.817 58.000 -0.956 0.000 1.326 150 F CB -1.518 36.940 39.000 -0.904 0.000 1.027 150 F HN 0.129 nan 8.300 nan 0.000 0.497 151 S N 0.501 115.703 115.700 -0.831 0.000 2.370 151 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 151 S C 2.138 176.456 174.600 -0.470 0.000 1.033 151 S CA 1.569 59.312 58.200 -0.762 0.000 1.011 151 S CB -0.460 62.633 63.200 -0.179 0.000 0.852 151 S HN 0.351 nan 8.310 nan 0.000 0.457 152 I N 0.844 121.175 120.570 -0.399 0.000 2.286 152 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 152 I C 2.506 178.419 176.117 -0.341 0.000 1.104 152 I CA 0.935 62.044 61.300 -0.317 0.000 1.397 152 I CB -0.289 37.528 38.000 -0.306 0.000 1.072 152 I HN 0.174 nan 8.210 nan 0.000 0.417 153 K N 0.900 121.020 120.400 -0.467 0.000 2.147 153 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 153 K C 2.205 178.675 176.600 -0.217 0.000 1.049 153 K CA 1.705 57.768 56.287 -0.374 0.000 0.936 153 K CB -0.633 31.596 32.500 -0.451 0.000 0.722 153 K HN 0.427 nan 8.250 nan 0.000 0.446 154 S N 0.470 116.025 115.700 -0.241 0.000 2.515 154 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 154 S C 1.788 176.352 174.600 -0.060 0.000 0.987 154 S CA 0.324 58.483 58.200 -0.069 0.000 0.936 154 S CB -0.086 63.066 63.200 -0.081 0.000 0.766 154 S HN 0.235 nan 8.310 nan 0.000 0.528 155 R N -0.033 120.406 120.500 -0.102 0.000 2.189 155 R HA 0.216 4.555 4.340 -0.000 0.000 0.218 155 R C 0.280 176.549 176.300 -0.053 0.000 1.074 155 R CA 0.231 56.292 56.100 -0.065 0.000 0.991 155 R CB -0.427 29.827 30.300 -0.076 0.000 0.883 155 R HN 0.384 nan 8.270 nan 0.000 0.457 156 L N 1.142 122.326 121.223 -0.064 0.000 2.369 156 L HA 0.244 4.584 4.340 -0.000 0.000 0.279 156 L C 0.089 176.940 176.870 -0.032 0.000 1.108 156 L CA 0.891 55.700 54.840 -0.052 0.000 0.852 156 L CB 0.503 42.523 42.059 -0.066 0.000 1.169 156 L HN 0.356 nan 8.230 nan 0.000 0.452 157 G N 3.945 112.732 108.800 -0.022 0.000 2.879 157 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.686 157 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.686 157 G C 0.234 175.129 174.900 -0.008 0.000 1.115 157 G CA -0.040 45.055 45.100 -0.008 0.000 0.770 157 G HN 0.959 nan 8.290 nan 0.000 0.601 158 N N 0.027 118.722 118.700 -0.008 0.000 2.571 158 N HA 0.020 4.760 4.740 -0.000 0.000 0.189 158 N C 1.665 177.155 175.510 -0.032 0.000 1.154 158 N CA 1.152 54.192 53.050 -0.017 0.000 0.907 158 N CB -0.094 38.383 38.487 -0.016 0.000 0.977 158 N HN 1.169 nan 8.380 nan 0.000 0.449 159 S N -0.601 115.083 115.700 -0.026 0.000 2.593 159 S HA 0.211 4.681 4.470 -0.000 0.000 0.269 159 S C 0.170 174.705 174.600 -0.108 0.000 1.334 159 S CA -0.608 57.557 58.200 -0.058 0.000 1.015 159 S CB 1.276 64.477 63.200 0.001 0.000 0.912 159 S HN 0.105 nan 8.310 nan 0.000 0.541 160 K N 1.229 121.466 120.400 -0.271 0.000 2.168 160 K HA 0.413 4.732 4.320 -0.000 0.000 0.258 160 K C -0.026 176.408 176.600 -0.276 0.000 1.010 160 K CA -0.381 55.661 56.287 -0.409 0.000 0.929 160 K CB 0.621 32.509 32.500 -1.021 0.000 0.998 160 K HN 0.586 nan 8.250 nan 0.000 0.479 164 A N 2.026 124.991 122.820 0.242 0.000 2.304 164 A HA 0.716 5.036 4.320 -0.000 0.000 0.314 164 A C -0.634 177.129 177.584 0.298 0.000 1.187 164 A CA -0.707 51.482 52.037 0.253 0.000 0.810 164 A CB 1.378 20.491 19.000 0.189 0.000 1.183 164 A HN 0.524 nan 8.150 nan 0.000 0.487 165 S N 2.548 118.466 115.700 0.362 0.000 2.423 165 S HA 0.485 4.954 4.470 -0.000 0.000 0.317 165 S C -0.435 174.318 174.600 0.255 0.000 1.065 165 S CA -0.387 58.026 58.200 0.354 0.000 1.111 165 S CB 0.043 63.520 63.200 0.462 0.000 0.968 165 S HN 0.646 nan 8.310 nan 0.000 0.474 166 V N 7.291 127.328 119.914 0.205 0.000 2.432 166 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 166 V C 0.580 176.761 176.094 0.145 0.000 1.043 166 V CA -0.407 61.992 62.300 0.165 0.000 0.925 166 V CB 0.827 32.735 31.823 0.141 0.000 0.985 166 V HN 0.806 nan 8.190 nan 0.000 0.466 167 R N 2.656 123.237 120.500 0.136 0.000 2.923 167 R HA 0.423 4.763 4.340 -0.000 0.000 0.252 167 R C 1.207 177.567 176.300 0.100 0.000 1.130 167 R CA -0.950 55.220 56.100 0.116 0.000 1.043 167 R CB 1.487 31.860 30.300 0.123 0.000 1.205 167 R HN 0.617 nan 8.270 nan 0.000 0.495 168 K N 0.888 121.339 120.400 0.085 0.000 2.020 168 K HA -0.208 4.111 4.320 -0.000 0.000 0.212 168 K C 0.703 177.347 176.600 0.074 0.000 1.050 168 K CA 2.475 58.805 56.287 0.072 0.000 0.929 168 K CB -0.003 32.534 32.500 0.061 0.000 0.714 168 K HN 0.669 nan 8.250 nan 0.000 0.443 169 D N -1.350 119.097 120.400 0.078 0.000 2.431 169 D HA 0.211 4.851 4.640 -0.000 0.000 0.213 169 D C -0.378 175.971 176.300 0.082 0.000 1.130 169 D CA -0.106 53.939 54.000 0.075 0.000 0.834 169 D CB 0.788 41.628 40.800 0.067 0.000 0.985 169 D HN 0.232 nan 8.370 nan 0.000 0.504 170 A N -0.059 122.819 122.820 0.097 0.000 2.601 170 A HA 0.622 4.941 4.320 -0.000 0.000 0.291 170 A C -1.934 175.729 177.584 0.132 0.000 1.075 170 A CA -0.868 51.230 52.037 0.102 0.000 0.671 170 A CB 1.118 20.171 19.000 0.087 0.000 1.277 170 A HN 0.173 nan 8.150 nan 0.000 0.417 171 I N 1.147 121.807 120.570 0.150 0.000 2.436 171 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 171 I C -1.473 174.757 176.117 0.188 0.000 1.010 171 I CA -0.561 60.848 61.300 0.181 0.000 1.098 171 I CB 1.533 39.647 38.000 0.190 0.000 1.266 171 I HN 0.574 nan 8.210 nan 0.000 0.434 172 D N 8.909 129.415 120.400 0.178 0.000 2.280 172 D HA 0.463 5.103 4.640 -0.000 0.000 0.236 172 D C -0.393 175.854 176.300 -0.089 0.000 1.082 172 D CA 0.146 54.194 54.000 0.079 0.000 0.834 172 D CB 2.011 42.955 40.800 0.241 0.000 1.100 172 D HN 0.340 nan 8.370 nan 0.000 0.486 173 I N 2.399 122.820 120.570 -0.247 0.000 2.406 173 I HA 0.292 4.461 4.170 -0.000 0.000 0.290 173 I C -0.996 174.882 176.117 -0.399 0.000 0.999 173 I CA -0.928 60.284 61.300 -0.147 0.000 1.124 173 I CB 1.071 39.136 38.000 0.109 0.000 1.289 173 I HN 0.168 nan 8.210 nan 0.000 0.441 174 Y N 4.584 125.023 120.300 0.232 0.000 2.329 174 Y HA 0.449 4.999 4.550 -0.000 0.000 0.328 174 Y C -0.300 175.684 175.900 0.140 0.000 0.992 174 Y CA -0.765 57.448 58.100 0.189 0.000 1.151 174 Y CB 1.685 40.394 38.460 0.415 0.000 1.150 174 Y HN 0.445 nan 8.280 nan 0.000 0.450 175 C N 4.091 123.386 119.300 -0.009 0.000 2.411 175 C HA 0.774 5.234 4.460 -0.000 0.000 0.330 175 C C -0.592 174.265 174.990 -0.223 0.000 1.224 175 C CA -1.046 58.006 59.018 0.057 0.000 1.770 175 C CB -0.055 27.690 27.740 0.010 0.000 2.297 175 C HN 0.699 nan 8.230 nan 0.000 0.507 176 F N 0.851 120.992 119.950 0.317 0.000 2.613 176 F HA 0.552 5.079 4.527 -0.000 0.000 0.310 176 F C -0.108 175.759 175.800 0.113 0.000 1.085 176 F CA -0.681 57.447 58.000 0.214 0.000 0.945 176 F CB 1.424 40.561 39.000 0.229 0.000 1.298 176 F HN 0.531 nan 8.300 nan 0.000 0.455 177 E N 1.553 121.917 120.200 0.273 0.000 2.255 177 E HA 0.457 4.807 4.350 -0.000 0.000 0.256 177 E C -0.848 175.826 176.600 0.124 0.000 0.887 177 E CA -0.957 55.511 56.400 0.114 0.000 0.782 177 E CB 0.742 30.465 29.700 0.039 0.000 1.214 177 E HN 0.620 nan 8.360 nan 0.000 0.417 178 R N 3.200 123.750 120.500 0.083 0.000 3.225 178 R HA -0.240 4.100 4.340 -0.000 0.000 0.245 178 R C 0.689 177.031 176.300 0.070 0.000 0.928 178 R CA 1.278 57.408 56.100 0.050 0.000 0.632 178 R CB -2.992 27.323 30.300 0.024 0.000 1.038 178 R HN 0.988 nan 8.270 nan 0.000 0.461 179 G N -2.301 106.557 108.800 0.096 0.000 2.205 179 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.261 179 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.261 179 G C 0.046 175.103 174.900 0.261 0.000 0.980 179 G CA 0.453 45.609 45.100 0.094 0.000 0.632 179 G HN 0.792 nan 8.290 nan 0.000 0.533 180 Q N 0.384 120.349 119.800 0.274 0.000 2.274 180 Q HA 0.534 4.874 4.340 -0.000 0.000 0.256 180 Q C -0.177 175.981 176.000 0.263 0.000 0.927 180 Q CA -0.822 55.120 55.803 0.231 0.000 0.939 180 Q CB 1.226 30.041 28.738 0.127 0.000 1.201 180 Q HN 0.435 nan 8.270 nan 0.000 0.426 181 L N 5.360 126.679 121.223 0.160 0.000 2.418 181 L HA 0.067 4.407 4.340 -0.000 0.000 0.274 181 L C 0.275 177.087 176.870 -0.096 0.000 1.135 181 L CA 0.729 55.467 54.840 -0.171 0.000 0.870 181 L CB 0.371 42.379 42.059 -0.085 0.000 1.154 181 L HN 0.830 nan 8.230 nan 0.000 0.462 182 L N 5.345 126.482 121.223 -0.143 0.000 2.357 182 L HA 0.315 4.655 4.340 -0.000 0.000 0.211 182 L C 0.152 177.003 176.870 -0.031 0.000 1.075 182 L CA 0.154 54.975 54.840 -0.032 0.000 0.830 182 L CB 0.074 42.153 42.059 0.032 0.000 0.996 182 L HN 0.577 nan 8.230 nan 0.000 0.467 183 L N -0.379 120.803 121.223 -0.069 0.000 2.591 183 L HA 0.713 5.053 4.340 -0.000 0.000 0.257 183 L C -1.993 174.883 176.870 0.010 0.000 0.935 183 L CA -0.447 54.384 54.840 -0.015 0.000 0.873 183 L CB 2.010 44.061 42.059 -0.013 0.000 1.397 183 L HN -0.178 nan 8.230 nan 0.000 0.414 184 A N 3.569 126.437 122.820 0.080 0.000 2.446 184 A HA 0.828 5.147 4.320 -0.000 0.000 0.282 184 A C -1.419 176.242 177.584 0.128 0.000 1.102 184 A CA -0.422 51.716 52.037 0.168 0.000 0.737 184 A CB 1.029 20.265 19.000 0.392 0.000 1.212 184 A HN 0.796 nan 8.150 nan 0.000 0.434 185 N N -0.170 118.501 118.700 -0.049 0.000 2.494 185 N HA 0.681 5.421 4.740 -0.000 0.000 0.270 185 N C -1.156 174.089 175.510 -0.441 0.000 1.285 185 N CA -0.419 52.414 53.050 -0.361 0.000 0.812 185 N CB 2.202 40.407 38.487 -0.471 0.000 1.557 185 N HN 0.482 nan 8.380 nan 0.000 0.487 186 S N 0.606 115.845 115.700 -0.769 0.000 2.526 186 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 186 S C -1.864 172.240 174.600 -0.827 0.000 1.092 186 S CA -0.516 57.388 58.200 -0.494 0.000 0.980 186 S CB 0.269 63.340 63.200 -0.214 0.000 1.048 186 S HN 0.365 nan 8.310 nan 0.000 0.483 187 F N 1.792 121.578 119.950 -0.274 0.000 2.529 187 F HA 0.426 4.953 4.527 -0.000 0.000 0.320 187 F C 0.251 175.861 175.800 -0.316 0.000 1.118 187 F CA -0.857 56.847 58.000 -0.494 0.000 0.915 187 F CB 1.572 39.932 39.000 -1.067 0.000 1.161 187 F HN 0.579 nan 8.300 nan 0.000 0.445 188 E N 3.032 123.174 120.200 -0.096 0.000 2.324 188 E HA 0.462 4.812 4.350 -0.000 0.000 0.271 188 E C -0.869 175.780 176.600 0.082 0.000 1.028 188 E CA -0.091 56.311 56.400 0.004 0.000 0.890 188 E CB 0.460 30.165 29.700 0.010 0.000 1.004 188 E HN 0.829 nan 8.360 nan 0.000 0.431 192 T N 0.715 115.292 114.554 0.038 0.000 2.653 192 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 192 T C 1.435 176.153 174.700 0.030 0.000 1.035 192 T CA 2.485 64.606 62.100 0.036 0.000 1.154 192 T CB -0.372 68.512 68.868 0.026 0.000 0.862 192 T HN 0.693 nan 8.240 nan 0.000 0.441 193 E N 1.347 121.555 120.200 0.013 0.000 2.110 193 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 193 E C 1.495 178.091 176.600 -0.007 0.000 0.988 193 E CA 1.556 57.953 56.400 -0.004 0.000 0.804 193 E CB -0.293 29.389 29.700 -0.029 0.000 0.745 193 E HN 0.391 nan 8.360 nan 0.000 0.458 194 D N 0.837 121.238 120.400 0.002 0.000 2.194 194 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 194 D C 2.068 178.458 176.300 0.151 0.000 0.964 194 D CA 0.622 54.633 54.000 0.020 0.000 0.846 194 D CB -0.170 40.664 40.800 0.057 0.000 0.962 194 D HN 0.208 nan 8.370 nan 0.000 0.490 195 R N 0.362 120.946 120.500 0.139 0.000 2.073 195 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 195 R C 2.504 178.863 176.300 0.098 0.000 1.134 195 R CA 0.832 57.024 56.100 0.153 0.000 0.952 195 R CB -0.309 30.057 30.300 0.110 0.000 0.850 195 R HN 0.201 nan 8.270 nan 0.000 0.433 196 I N -0.435 120.165 120.570 0.049 0.000 2.226 196 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 196 I C 2.252 178.339 176.117 -0.051 0.000 1.100 196 I CA 1.240 62.536 61.300 -0.006 0.000 1.374 196 I CB -0.345 37.648 38.000 -0.011 0.000 1.057 196 I HN 0.164 nan 8.210 nan 0.000 0.413 197 Y N 0.940 121.119 120.300 -0.202 0.000 2.114 197 Y HA -0.360 4.190 4.550 -0.000 0.000 0.282 197 Y C 2.356 178.024 175.900 -0.387 0.000 1.165 197 Y CA 1.870 59.768 58.100 -0.337 0.000 1.148 197 Y CB -0.487 37.693 38.460 -0.467 0.000 0.972 197 Y HN 0.085 nan 8.280 nan 0.000 0.504 198 Y N -0.555 119.670 120.300 -0.124 0.000 2.314 198 Y HA -0.147 4.402 4.550 -0.000 0.000 0.293 198 Y C 2.327 178.015 175.900 -0.353 0.000 1.129 198 Y CA 1.257 59.099 58.100 -0.430 0.000 1.201 198 Y CB -0.630 37.452 38.460 -0.630 0.000 0.999 198 Y HN 0.116 nan 8.280 nan 0.000 0.541 199 L N -0.768 120.418 121.223 -0.062 0.000 2.017 199 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 199 L C 2.136 178.973 176.870 -0.055 0.000 1.073 199 L CA 1.290 56.112 54.840 -0.029 0.000 0.745 199 L CB -0.632 41.427 42.059 -0.001 0.000 0.894 199 L HN 0.243 nan 8.230 nan 0.000 0.432 200 L N -1.983 119.144 121.223 -0.160 0.000 2.156 200 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 200 L C 2.557 179.307 176.870 -0.201 0.000 1.095 200 L CA 0.977 55.685 54.840 -0.220 0.000 0.770 200 L CB -0.621 41.196 42.059 -0.404 0.000 0.914 200 L HN 0.211 nan 8.230 nan 0.000 0.439 201 Y N 0.662 120.730 120.300 -0.387 0.000 2.114 201 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 201 Y C 2.432 178.200 175.900 -0.219 0.000 1.143 201 Y CA 1.841 59.713 58.100 -0.380 0.000 1.135 201 Y CB -0.238 37.902 38.460 -0.533 0.000 0.980 201 Y HN -0.170 nan 8.280 nan 0.000 0.499 202 V N -0.099 119.764 119.914 -0.084 0.000 2.407 202 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 202 V C 2.229 178.175 176.094 -0.247 0.000 1.055 202 V CA 1.811 64.036 62.300 -0.126 0.000 1.049 202 V CB -0.991 30.798 31.823 -0.056 0.000 0.662 202 V HN 0.706 nan 8.190 nan 0.000 0.455 203 W N 1.466 122.548 121.300 -0.362 0.000 2.335 203 W HA -0.250 4.410 4.660 -0.001 0.000 0.311 203 W C 2.529 178.895 176.519 -0.254 0.000 1.213 203 W CA 2.514 59.642 57.345 -0.362 0.000 1.274 203 W CB -0.156 29.179 29.460 -0.209 0.000 1.148 203 W HN 0.263 nan 8.180 nan 0.000 0.498 204 K N 0.461 120.845 120.400 -0.026 0.000 2.057 204 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 204 K C 2.284 178.761 176.600 -0.205 0.000 1.050 204 K CA 1.729 57.956 56.287 -0.099 0.000 0.935 204 K CB -0.639 31.747 32.500 -0.191 0.000 0.715 204 K HN 0.115 nan 8.250 nan 0.000 0.439 205 Q N 0.478 120.068 119.800 -0.350 0.000 2.096 205 Q HA -0.151 4.188 4.340 -0.000 0.000 0.204 205 Q C 1.655 177.554 176.000 -0.169 0.000 0.982 205 Q CA 1.490 57.109 55.803 -0.307 0.000 0.850 205 Q CB 0.026 28.559 28.738 -0.341 0.000 0.901 205 Q HN 0.399 nan 8.270 nan 0.000 0.422 206 L N 0.441 121.550 121.223 -0.191 0.000 2.592 206 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 206 L C -0.212 176.676 176.870 0.030 0.000 1.127 206 L CA 0.147 54.932 54.840 -0.091 0.000 0.884 206 L CB -0.013 41.920 42.059 -0.209 0.000 1.065 206 L HN 0.266 nan 8.230 nan 0.000 0.457 207 E N -0.544 119.641 120.200 -0.024 0.000 2.360 207 E HA -0.240 4.109 4.350 -0.000 0.000 0.238 207 E C -0.340 176.292 176.600 0.053 0.000 1.186 207 E CA 0.071 56.481 56.400 0.017 0.000 0.719 207 E CB -1.520 28.187 29.700 0.011 0.000 1.236 207 E HN 0.153 nan 8.360 nan 0.000 0.386 208 F N 1.381 121.075 119.950 -0.427 0.000 2.506 208 F HA 0.066 4.593 4.527 0.000 0.000 0.351 208 F C 1.536 177.215 175.800 -0.203 0.000 1.136 208 F CA -0.626 56.971 58.000 -0.672 0.000 1.298 208 F CB 0.362 38.246 39.000 -1.860 0.000 1.145 208 F HN 0.007 nan 8.300 nan 0.000 0.593 209 N N 3.090 121.820 118.700 0.050 0.000 2.408 209 N HA 0.024 4.764 4.740 -0.000 0.000 0.257 209 N C 0.642 176.433 175.510 0.470 0.000 1.064 209 N CA 0.031 53.204 53.050 0.205 0.000 0.952 209 N CB 0.859 39.383 38.487 0.062 0.000 1.093 209 N HN 0.654 nan 8.380 nan 0.000 0.490 210 Q N 1.673 121.760 119.800 0.477 0.000 2.234 210 Q HA -0.216 4.123 4.340 -0.000 0.000 0.206 210 Q C 0.867 176.993 176.000 0.209 0.000 0.980 210 Q CA 1.422 57.444 55.803 0.364 0.000 0.869 210 Q CB 0.217 29.063 28.738 0.180 0.000 0.912 210 Q HN 0.660 nan 8.270 nan 0.000 0.436 211 E N 0.556 120.856 120.200 0.166 0.000 2.075 211 E HA -0.087 4.262 4.350 -0.000 0.000 0.190 211 E C 1.781 178.449 176.600 0.114 0.000 0.969 211 E CA 0.882 57.343 56.400 0.102 0.000 0.815 211 E CB 0.138 29.877 29.700 0.065 0.000 0.776 211 E HN 0.019 nan 8.360 nan 0.000 0.457 212 R N 0.716 121.287 120.500 0.118 0.000 2.090 212 R HA 0.127 4.467 4.340 -0.000 0.000 0.219 212 R C -0.080 176.285 176.300 0.109 0.000 1.100 212 R CA 0.859 57.011 56.100 0.085 0.000 0.991 212 R CB -0.064 30.256 30.300 0.032 0.000 0.893 212 R HN 0.157 nan 8.270 nan 0.000 0.443 213 D N 1.066 121.547 120.400 0.135 0.000 2.360 213 D HA 0.084 4.724 4.640 -0.000 0.000 0.242 213 D C -0.441 176.099 176.300 0.401 0.000 1.184 213 D CA 0.383 54.438 54.000 0.091 0.000 0.930 213 D CB 0.794 41.389 40.800 -0.341 0.000 1.161 213 D HN 0.189 nan 8.370 nan 0.000 0.447 214 E N -0.046 120.376 120.200 0.371 0.000 2.238 214 E HA 0.471 4.820 4.350 -0.000 0.000 0.267 214 E C -0.939 175.965 176.600 0.508 0.000 0.887 214 E CA -0.984 55.684 56.400 0.447 0.000 0.769 214 E CB 2.382 32.342 29.700 0.434 0.000 1.187 214 E HN 0.085 nan 8.360 nan 0.000 0.416 215 L N 2.879 124.308 121.223 0.343 0.000 2.313 215 L HA 0.332 4.672 4.340 -0.000 0.000 0.283 215 L C -1.325 175.563 176.870 0.030 0.000 1.013 215 L CA -0.326 54.669 54.840 0.257 0.000 0.816 215 L CB 0.822 42.984 42.059 0.172 0.000 1.236 215 L HN 0.553 nan 8.230 nan 0.000 0.419 216 H N 6.552 125.656 119.070 0.057 0.000 2.539 216 H HA 0.467 5.023 4.556 -0.001 0.000 0.332 216 H C -1.044 174.365 175.328 0.134 0.000 1.031 216 H CA -0.616 55.494 56.048 0.104 0.000 1.206 216 H CB 1.804 31.549 29.762 -0.029 0.000 1.446 216 H HN 0.526 nan 8.280 nan 0.000 0.496 217 L N 2.114 123.485 121.223 0.245 0.000 2.334 217 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 217 L C 0.498 177.510 176.870 0.237 0.000 1.014 217 L CA -0.411 54.556 54.840 0.212 0.000 0.815 217 L CB 2.242 44.387 42.059 0.144 0.000 1.268 217 L HN 0.496 nan 8.230 nan 0.000 0.428 218 T N 0.892 115.590 114.554 0.241 0.000 2.843 218 T HA 0.789 5.138 4.350 -0.000 0.000 0.302 218 T C -0.688 174.128 174.700 0.193 0.000 1.232 218 T CA 0.223 62.460 62.100 0.229 0.000 1.009 218 T CB 1.802 70.844 68.868 0.290 0.000 1.254 218 T HN 1.102 nan 8.240 nan 0.000 0.504 219 G N 1.321 110.213 108.800 0.154 0.000 2.629 219 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 219 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 219 G C -0.364 174.598 174.900 0.104 0.000 1.232 219 G CA -0.393 44.782 45.100 0.125 0.000 0.803 219 G HN 0.935 nan 8.290 nan 0.000 0.638 220 T N 1.502 116.107 114.554 0.084 0.000 2.778 220 T HA 0.296 4.645 4.350 -0.000 0.000 0.282 220 T C 1.034 175.779 174.700 0.074 0.000 0.983 220 T CA 0.523 62.666 62.100 0.071 0.000 1.193 220 T CB -0.131 68.773 68.868 0.059 0.000 0.938 220 T HN 0.529 nan 8.240 nan 0.000 0.523 221 L N 4.730 125.995 121.223 0.071 0.000 2.287 221 L HA 0.282 4.622 4.340 -0.000 0.000 0.280 221 L C 1.001 177.904 176.870 0.054 0.000 1.055 221 L CA -0.745 54.136 54.840 0.068 0.000 0.863 221 L CB 0.390 42.491 42.059 0.069 0.000 1.245 221 L HN 0.661 nan 8.230 nan 0.000 0.432 222 S N 0.280 116.011 115.700 0.052 0.000 2.585 222 S HA 0.138 4.608 4.470 -0.000 0.000 0.273 222 S C 0.457 175.080 174.600 0.038 0.000 1.339 222 S CA -0.559 57.666 58.200 0.042 0.000 1.028 222 S CB 1.258 64.483 63.200 0.042 0.000 0.906 222 S HN 0.752 nan 8.310 nan 0.000 0.528 223 D N -0.075 120.343 120.400 0.031 0.000 2.723 223 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 223 D C 0.748 177.063 176.300 0.025 0.000 1.138 223 D CA 1.181 55.196 54.000 0.025 0.000 0.676 223 D CB -0.962 39.853 40.800 0.025 0.000 1.069 223 D HN 0.781 nan 8.370 nan 0.000 0.430 224 K N 0.163 120.579 120.400 0.027 0.000 2.032 224 K HA -0.239 4.080 4.320 -0.000 0.000 0.209 224 K C 1.857 178.466 176.600 0.015 0.000 1.048 224 K CA 1.641 57.944 56.287 0.026 0.000 0.927 224 K CB -0.047 32.470 32.500 0.029 0.000 0.712 224 K HN 0.508 nan 8.250 nan 0.000 0.441 225 E N -0.448 119.758 120.200 0.011 0.000 2.058 225 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 225 E C 1.637 178.237 176.600 0.000 0.000 0.997 225 E CA 1.953 58.355 56.400 0.003 0.000 0.801 225 E CB 0.033 29.735 29.700 0.003 0.000 0.746 225 E HN 0.311 nan 8.360 nan 0.000 0.450 226 T N 1.441 115.998 114.554 0.005 0.000 2.737 226 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 226 T C 0.963 175.667 174.700 0.007 0.000 1.038 226 T CA 0.578 62.681 62.100 0.005 0.000 1.144 226 T CB -0.272 68.601 68.868 0.009 0.000 0.866 226 T HN 0.074 nan 8.240 nan 0.000 0.434 230 E N 1.512 121.709 120.200 -0.004 0.000 2.046 230 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 230 E C 1.944 178.585 176.600 0.070 0.000 0.982 230 E CA 0.637 57.059 56.400 0.038 0.000 0.800 230 E CB -0.023 29.708 29.700 0.053 0.000 0.756 230 E HN 0.308 nan 8.360 nan 0.000 0.449 231 L N 0.793 122.028 121.223 0.019 0.000 2.079 231 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 231 L C 2.364 179.204 176.870 -0.050 0.000 1.081 231 L CA 1.265 56.099 54.840 -0.010 0.000 0.752 231 L CB -0.292 41.728 42.059 -0.065 0.000 0.896 231 L HN 0.012 nan 8.230 nan 0.000 0.433 232 K N -0.006 120.342 120.400 -0.086 0.000 2.442 232 K HA -0.126 4.194 4.320 -0.000 0.000 0.198 232 K C 1.911 178.413 176.600 -0.164 0.000 1.042 232 K CA 0.696 56.903 56.287 -0.133 0.000 0.958 232 K CB 0.026 32.448 32.500 -0.130 0.000 0.766 232 K HN 0.325 nan 8.250 nan 0.000 0.474 233 K N -0.350 119.937 120.400 -0.188 0.000 2.211 233 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 233 K C 1.284 177.530 176.600 -0.589 0.000 1.050 233 K CA 1.187 57.233 56.287 -0.401 0.000 0.945 233 K CB 0.067 32.234 32.500 -0.555 0.000 0.732 233 K HN 0.091 nan 8.250 nan 0.000 0.451 234 F N -0.058 119.779 119.950 -0.189 0.000 2.592 234 F HA 0.258 4.785 4.527 -0.000 0.000 0.280 234 F C 0.799 176.395 175.800 -0.340 0.000 1.083 234 F CA -0.234 57.623 58.000 -0.238 0.000 1.365 234 F CB 0.576 39.412 39.000 -0.273 0.000 1.100 234 F HN -0.234 nan 8.300 nan 0.000 0.633 235 I N 1.572 122.003 120.570 -0.230 0.000 2.354 235 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 235 I C 0.546 176.522 176.117 -0.234 0.000 1.007 235 I CA -0.200 60.860 61.300 -0.400 0.000 1.167 235 I CB 1.588 39.191 38.000 -0.662 0.000 1.320 235 I HN 0.066 nan 8.210 nan 0.000 0.458 236 L N 4.712 125.848 121.223 -0.146 0.000 2.395 236 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 236 L C 0.497 177.277 176.870 -0.151 0.000 1.130 236 L CA 0.768 55.537 54.840 -0.119 0.000 0.826 236 L CB -0.321 41.702 42.059 -0.060 0.000 0.941 236 L HN 0.628 nan 8.230 nan 0.000 0.451 237 Q N 1.147 120.862 119.800 -0.141 0.000 2.571 237 Q HA 0.402 4.741 4.340 -0.000 0.000 0.243 237 Q C -0.938 174.808 176.000 -0.424 0.000 1.055 237 Q CA -0.024 55.633 55.803 -0.243 0.000 0.815 237 Q CB 1.917 30.696 28.738 0.068 0.000 1.151 237 Q HN -0.081 nan 8.270 nan 0.000 0.519 238 V N 3.173 122.668 119.914 -0.699 0.000 2.495 238 V HA 0.624 4.744 4.120 -0.000 0.000 0.298 238 V C -0.592 174.992 176.094 -0.850 0.000 1.031 238 V CA -0.602 61.362 62.300 -0.560 0.000 0.871 238 V CB 1.108 32.748 31.823 -0.306 0.000 0.988 238 V HN 0.441 nan 8.190 nan 0.000 0.432 239 F N 3.844 123.672 119.950 -0.203 0.000 2.588 239 F HA 0.675 5.202 4.527 -0.000 0.000 0.314 239 F C -0.052 175.730 175.800 -0.030 0.000 1.069 239 F CA -0.885 57.034 58.000 -0.135 0.000 0.931 239 F CB 1.591 40.458 39.000 -0.222 0.000 1.260 239 F HN 0.162 nan 8.300 nan 0.000 0.465 243 P HA 0.432 nan 4.420 nan 0.000 0.277 243 P C 0.230 177.591 177.300 0.102 0.000 1.240 243 P CA -0.521 62.625 63.100 0.076 0.000 0.798 243 P CB 0.984 32.705 31.700 0.034 0.000 0.979 244 A N 0.373 123.248 122.820 0.090 0.000 2.238 244 A HA 0.297 4.617 4.320 -0.000 0.000 0.208 244 A C 1.086 178.724 177.584 0.091 0.000 1.177 244 A CA 1.065 53.163 52.037 0.102 0.000 0.804 244 A CB -1.208 17.844 19.000 0.087 0.000 0.823 244 A HN 1.016 nan 8.150 nan 0.000 0.482 245 N N -1.324 117.417 118.700 0.068 0.000 2.927 245 N HA 0.428 5.168 4.740 -0.000 0.000 0.248 245 N C -0.107 175.416 175.510 0.022 0.000 1.443 245 N CA -0.211 52.871 53.050 0.054 0.000 0.870 245 N CB 0.171 38.686 38.487 0.046 0.000 1.444 245 N HN 0.140 nan 8.380 nan 0.000 0.519 246 N N -0.565 118.140 118.700 0.009 0.000 2.710 246 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 246 N C 0.709 176.166 175.510 -0.088 0.000 1.059 246 N CA 0.933 53.964 53.050 -0.033 0.000 0.720 246 N CB -0.921 37.548 38.487 -0.029 0.000 0.983 246 N HN 0.827 nan 8.380 nan 0.000 0.544 247 I N 0.480 120.995 120.570 -0.091 0.000 2.493 247 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 247 I C 1.286 177.181 176.117 -0.370 0.000 1.160 247 I CA 0.743 61.915 61.300 -0.213 0.000 1.445 247 I CB 0.027 37.958 38.000 -0.116 0.000 1.086 247 I HN 0.253 nan 8.210 nan 0.000 0.433 251 A N 0.644 123.030 122.820 -0.723 0.000 1.858 251 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 251 A C 2.260 179.590 177.584 -0.423 0.000 1.190 251 A CA 2.074 53.671 52.037 -0.734 0.000 0.617 251 A CB -0.547 17.974 19.000 -0.797 0.000 0.827 251 A HN 1.135 nan 8.150 nan 0.000 0.443 252 L N -0.158 120.821 121.223 -0.406 0.000 2.127 252 L HA -0.132 4.207 4.340 -0.000 0.000 0.211 252 L C 2.670 179.329 176.870 -0.353 0.000 1.089 252 L CA 2.176 56.786 54.840 -0.383 0.000 0.757 252 L CB -0.504 41.333 42.059 -0.370 0.000 0.899 252 L HN 0.375 nan 8.230 nan 0.000 0.434 253 L N -2.434 118.590 121.223 -0.332 0.000 2.156 253 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 253 L C 2.530 179.227 176.870 -0.288 0.000 1.095 253 L CA 2.182 56.811 54.840 -0.351 0.000 0.770 253 L CB -2.597 39.287 42.059 -0.292 0.000 0.914 253 L HN 0.515 nan 8.230 nan 0.000 0.439 254 T N -2.097 112.333 114.554 -0.207 0.000 3.035 254 T HA 0.137 4.487 4.350 -0.000 0.000 0.268 254 T C 1.172 175.790 174.700 -0.136 0.000 1.109 254 T CA 1.189 63.216 62.100 -0.121 0.000 1.119 254 T CB -0.908 67.967 68.868 0.012 0.000 0.900 254 T HN 1.060 nan 8.240 nan 0.000 0.503 255 C N -0.978 118.212 119.300 -0.183 0.000 2.564 255 C HA 0.945 5.405 4.460 -0.000 0.000 0.381 255 C C 0.810 175.697 174.990 -0.172 0.000 1.297 255 C CA -0.746 58.172 59.018 -0.167 0.000 1.846 255 C CB 0.921 28.548 27.740 -0.188 0.000 2.198 255 C HN 0.723 nan 8.230 nan 0.000 0.507 256 E N 0.000 120.126 120.200 -0.124 0.000 2.725 256 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 256 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 256 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440