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 2nvl_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.593 174.600 -0.012 0.000 1.055 4 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 4 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 5 I N 1.488 122.067 120.570 0.014 0.000 3.108 5 I HA 0.862 5.032 4.170 -0.000 0.000 0.312 5 I C -2.728 173.440 176.117 0.084 0.000 1.095 5 I CA -2.940 58.411 61.300 0.086 0.000 1.000 5 I CB 1.511 39.603 38.000 0.153 0.000 1.229 5 I HN 0.333 nan 8.210 nan 0.000 0.454 6 P HA 0.427 nan 4.420 nan 0.000 0.272 6 P C -1.167 176.227 177.300 0.157 0.000 1.223 6 P CA -0.165 62.996 63.100 0.101 0.000 0.784 6 P CB 0.699 32.447 31.700 0.080 0.000 0.923 7 L N 1.738 123.024 121.223 0.105 0.000 2.333 7 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 7 L C 0.469 177.394 176.870 0.092 0.000 1.010 7 L CA -1.225 53.671 54.840 0.094 0.000 0.818 7 L CB 1.395 43.487 42.059 0.054 0.000 1.306 7 L HN 0.282 nan 8.230 nan 0.000 0.430 8 I N 1.974 122.593 120.570 0.082 0.000 2.752 8 I HA -0.038 4.131 4.170 -0.000 0.000 0.289 8 I C 1.255 177.399 176.117 0.045 0.000 1.197 8 I CA 1.543 62.883 61.300 0.066 0.000 1.432 8 I CB 0.486 38.518 38.000 0.053 0.000 1.359 8 I HN 0.999 nan 8.210 nan 0.000 0.571 9 G N 4.627 113.448 108.800 0.036 0.000 2.213 9 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 9 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 9 G C 0.164 175.075 174.900 0.020 0.000 0.992 9 G CA -0.434 44.677 45.100 0.019 0.000 0.632 9 G HN 0.613 nan 8.290 nan 0.000 0.511 10 E N 0.506 120.726 120.200 0.034 0.000 2.349 10 E HA 0.403 4.753 4.350 -0.000 0.000 0.265 10 E C 0.574 177.198 176.600 0.040 0.000 1.064 10 E CA -0.772 55.647 56.400 0.031 0.000 0.886 10 E CB 0.988 30.706 29.700 0.031 0.000 1.036 10 E HN 0.310 nan 8.360 nan 0.000 0.413 11 R N 2.249 122.770 120.500 0.035 0.000 2.489 11 R HA 0.027 4.367 4.340 -0.000 0.000 0.287 11 R C -0.496 175.860 176.300 0.094 0.000 1.053 11 R CA -0.245 55.892 56.100 0.062 0.000 1.036 11 R CB 0.219 30.548 30.300 0.049 0.000 0.966 11 R HN 0.426 nan 8.270 nan 0.000 0.432 12 F N 7.190 127.146 119.950 0.010 0.000 2.612 12 F HA 0.092 4.619 4.527 -0.000 0.000 0.389 12 F C -1.732 174.080 175.800 0.021 0.000 1.055 12 F CA -1.253 56.759 58.000 0.019 0.000 1.232 12 F CB 0.479 39.522 39.000 0.072 0.000 1.044 12 F HN 0.519 nan 8.300 nan 0.000 0.560 13 P HA -0.085 nan 4.420 nan 0.000 0.261 13 P C -0.957 176.310 177.300 -0.055 0.000 1.183 13 P CA 0.275 63.198 63.100 -0.295 0.000 0.761 13 P CB 0.426 31.855 31.700 -0.451 0.000 0.785 14 E N 4.194 124.412 120.200 0.030 0.000 2.465 14 E HA 0.230 4.579 4.350 -0.000 0.000 0.260 14 E C -0.106 176.524 176.600 0.049 0.000 0.980 14 E CA 0.714 57.160 56.400 0.076 0.000 0.927 14 E CB -0.185 29.540 29.700 0.043 0.000 0.934 14 E HN 0.356 nan 8.360 nan 0.000 0.459 15 M N 1.179 120.825 119.600 0.078 0.000 2.569 15 M HA 0.386 4.866 4.480 -0.000 0.000 0.287 15 M C -1.371 174.951 176.300 0.036 0.000 1.130 15 M CA -0.680 54.649 55.300 0.048 0.000 0.885 15 M CB 1.559 34.189 32.600 0.051 0.000 1.759 15 M HN 0.167 nan 8.290 nan 0.000 0.515 16 E N 2.173 122.376 120.200 0.006 0.000 2.197 16 E HA 0.645 4.995 4.350 -0.000 0.000 0.281 16 E C -0.899 175.688 176.600 -0.020 0.000 0.995 16 E CA -0.914 55.474 56.400 -0.020 0.000 0.808 16 E CB 2.519 32.203 29.700 -0.027 0.000 1.093 16 E HN 0.582 nan 8.360 nan 0.000 0.394 17 V N 0.165 120.054 119.914 -0.042 0.000 2.823 17 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 17 V C -0.172 175.886 176.094 -0.060 0.000 1.072 17 V CA -0.870 61.406 62.300 -0.038 0.000 0.937 17 V CB 1.893 33.699 31.823 -0.028 0.000 1.013 17 V HN 0.524 nan 8.190 nan 0.000 0.430 18 T N 3.490 118.016 114.554 -0.046 0.000 2.771 18 T HA 0.650 5.000 4.350 -0.000 0.000 0.291 18 T C 0.302 174.972 174.700 -0.049 0.000 0.954 18 T CA 0.157 62.223 62.100 -0.057 0.000 1.045 18 T CB 0.959 69.791 68.868 -0.060 0.000 0.917 18 T HN 1.271 nan 8.240 nan 0.000 0.484 19 T N -1.283 113.238 114.554 -0.056 0.000 2.907 19 T HA 0.394 4.743 4.350 -0.000 0.000 0.290 19 T C 0.518 175.207 174.700 -0.020 0.000 1.066 19 T CA -0.886 61.194 62.100 -0.034 0.000 1.012 19 T CB 1.577 70.398 68.868 -0.079 0.000 1.184 19 T HN 0.419 nan 8.240 nan 0.000 0.522 20 D N -0.961 119.446 120.400 0.011 0.000 2.378 20 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 20 D C 0.985 177.384 176.300 0.165 0.000 1.012 20 D CA 0.835 54.862 54.000 0.046 0.000 0.905 20 D CB -0.651 40.198 40.800 0.082 0.000 0.895 20 D HN 0.848 nan 8.370 nan 0.000 0.532 21 H N -0.940 118.101 119.070 -0.048 0.000 2.586 21 H HA 0.427 4.982 4.556 -0.000 0.000 0.273 21 H C 0.929 176.216 175.328 -0.068 0.000 0.997 21 H CA -0.213 55.803 56.048 -0.052 0.000 1.177 21 H CB 0.901 30.636 29.762 -0.044 0.000 1.471 21 H HN 0.298 nan 8.280 nan 0.000 0.538 22 G N 0.497 109.318 108.800 0.036 0.000 2.353 22 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.615 22 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.615 22 G C -1.282 173.576 174.900 -0.070 0.000 1.280 22 G CA -0.786 44.297 45.100 -0.029 0.000 1.000 22 G HN 0.033 nan 8.290 nan 0.000 0.516 23 V N 1.339 121.201 119.914 -0.086 0.000 2.461 23 V HA 0.597 4.717 4.120 -0.000 0.000 0.275 23 V C 0.993 176.988 176.094 -0.165 0.000 1.047 23 V CA 0.457 62.695 62.300 -0.103 0.000 0.955 23 V CB 0.530 32.309 31.823 -0.074 0.000 0.988 23 V HN 1.031 nan 8.190 nan 0.000 0.471 24 I N 1.971 122.421 120.570 -0.201 0.000 2.934 24 I HA 0.796 4.965 4.170 -0.000 0.000 0.306 24 I C -0.820 175.172 176.117 -0.208 0.000 1.110 24 I CA -1.371 59.743 61.300 -0.309 0.000 1.019 24 I CB 2.349 39.992 38.000 -0.595 0.000 1.227 24 I HN 0.393 nan 8.210 nan 0.000 0.434 25 K N 4.255 124.538 120.400 -0.196 0.000 2.185 25 K HA 0.692 5.012 4.320 -0.000 0.000 0.269 25 K C -1.618 174.926 176.600 -0.093 0.000 0.987 25 K CA -0.329 55.900 56.287 -0.097 0.000 0.865 25 K CB 1.132 33.597 32.500 -0.058 0.000 1.090 25 K HN 0.730 nan 8.250 nan 0.000 0.450 26 L N 6.605 127.810 121.223 -0.030 0.000 2.346 26 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 26 L C -1.666 175.313 176.870 0.183 0.000 1.007 26 L CA -2.150 52.684 54.840 -0.010 0.000 0.818 26 L CB 2.249 44.283 42.059 -0.042 0.000 1.284 26 L HN 0.628 nan 8.230 nan 0.000 0.424 27 P HA 0.011 nan 4.420 nan 0.000 0.249 27 P C 0.080 177.444 177.300 0.107 0.000 1.229 27 P CA 0.252 63.453 63.100 0.168 0.000 0.788 27 P CB 0.351 32.265 31.700 0.357 0.000 1.072 28 D N -0.127 120.307 120.400 0.057 0.000 2.104 28 D HA -0.211 4.428 4.640 -0.000 0.000 0.194 28 D C 1.851 178.134 176.300 -0.028 0.000 0.994 28 D CA 1.378 55.394 54.000 0.027 0.000 0.830 28 D CB -1.325 39.485 40.800 0.016 0.000 0.959 28 D HN 0.269 nan 8.370 nan 0.000 0.452 29 H N -0.536 118.398 119.070 -0.228 0.000 2.362 29 H HA -0.226 4.330 4.556 -0.000 0.000 0.294 29 H C 1.661 176.704 175.328 -0.476 0.000 1.113 29 H CA 1.881 57.681 56.048 -0.415 0.000 1.253 29 H CB -0.371 28.986 29.762 -0.674 0.000 1.363 29 H HN 0.320 nan 8.280 nan 0.000 0.494 30 Y N -1.883 118.324 120.300 -0.154 0.000 2.301 30 Y HA -0.024 4.526 4.550 -0.000 0.000 0.295 30 Y C 2.737 178.614 175.900 -0.037 0.000 1.119 30 Y CA 0.628 58.653 58.100 -0.124 0.000 1.162 30 Y CB -0.075 38.371 38.460 -0.024 0.000 1.046 30 Y HN 0.006 nan 8.280 nan 0.000 0.538 31 V N 0.157 120.152 119.914 0.135 0.000 2.287 31 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 31 V C 2.403 178.512 176.094 0.025 0.000 1.053 31 V CA 2.300 64.645 62.300 0.076 0.000 1.027 31 V CB -1.093 30.767 31.823 0.062 0.000 0.646 31 V HN 0.584 nan 8.190 nan 0.000 0.447 32 S N -0.150 115.540 115.700 -0.016 0.000 2.500 32 S HA -0.230 4.240 4.470 -0.000 0.000 0.239 32 S C 1.610 176.184 174.600 -0.044 0.000 0.989 32 S CA 1.440 59.619 58.200 -0.035 0.000 0.951 32 S CB -0.401 62.766 63.200 -0.055 0.000 0.759 32 S HN 0.786 nan 8.310 nan 0.000 0.523 33 Q N 0.135 119.906 119.800 -0.048 0.000 2.282 33 Q HA 0.350 4.690 4.340 -0.000 0.000 0.206 33 Q C 1.152 177.173 176.000 0.035 0.000 0.878 33 Q CA 0.147 55.935 55.803 -0.025 0.000 0.944 33 Q CB 0.399 29.105 28.738 -0.054 0.000 1.100 33 Q HN 0.704 nan 8.270 nan 0.000 0.509 34 G N 1.876 110.708 108.800 0.053 0.000 2.160 34 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.251 34 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.251 34 G C -0.129 174.859 174.900 0.147 0.000 1.008 34 G CA 0.136 45.287 45.100 0.085 0.000 0.724 34 G HN 0.006 nan 8.290 nan 0.000 0.514 35 K N -0.911 119.596 120.400 0.179 0.000 2.123 35 K HA 0.529 4.849 4.320 -0.000 0.000 0.259 35 K C 0.116 176.907 176.600 0.320 0.000 0.960 35 K CA -0.868 55.578 56.287 0.265 0.000 0.872 35 K CB 1.011 33.666 32.500 0.259 0.000 1.079 35 K HN 0.160 nan 8.250 nan 0.000 0.440 36 W N 2.254 123.589 121.300 0.059 0.000 2.183 36 W HA 0.354 5.014 4.660 -0.000 0.000 0.348 36 W C 0.360 176.865 176.519 -0.023 0.000 1.257 36 W CA -0.168 57.174 57.345 -0.005 0.000 1.324 36 W CB 0.185 29.621 29.460 -0.039 0.000 1.144 36 W HN 0.459 nan 8.180 nan 0.000 0.622 37 F N -0.763 119.145 119.950 -0.070 0.000 2.608 37 F HA 0.724 5.251 4.527 -0.000 0.000 0.309 37 F C -1.677 173.974 175.800 -0.248 0.000 1.103 37 F CA -1.648 56.126 58.000 -0.377 0.000 0.954 37 F CB 0.550 38.960 39.000 -0.983 0.000 1.267 37 F HN -0.033 nan 8.300 nan 0.000 0.444 38 V N 4.825 124.641 119.914 -0.163 0.000 2.347 38 V HA 0.404 4.524 4.120 -0.000 0.000 0.280 38 V C -0.429 175.613 176.094 -0.086 0.000 1.021 38 V CA -0.649 61.567 62.300 -0.140 0.000 0.847 38 V CB 1.412 33.143 31.823 -0.153 0.000 0.990 38 V HN 0.898 nan 8.190 nan 0.000 0.444 39 L N 7.145 128.360 121.223 -0.015 0.000 2.282 39 L HA 0.709 5.049 4.340 -0.000 0.000 0.288 39 L C -0.991 175.887 176.870 0.012 0.000 1.033 39 L CA -0.419 54.374 54.840 -0.078 0.000 0.807 39 L CB 0.857 42.953 42.059 0.063 0.000 1.209 39 L HN 0.700 nan 8.230 nan 0.000 0.423 40 F N 2.273 122.134 119.950 -0.148 0.000 2.540 40 F HA 0.761 5.288 4.527 -0.000 0.000 0.317 40 F C -0.258 175.420 175.800 -0.204 0.000 1.104 40 F CA -0.803 57.089 58.000 -0.179 0.000 0.913 40 F CB 1.352 40.178 39.000 -0.289 0.000 1.170 40 F HN 0.373 nan 8.300 nan 0.000 0.450 41 S N 1.791 117.426 115.700 -0.108 0.000 2.621 41 S HA 0.683 5.153 4.470 -0.000 0.000 0.302 41 S C -1.407 172.976 174.600 -0.362 0.000 1.093 41 S CA -0.622 57.493 58.200 -0.142 0.000 1.017 41 S CB 1.439 64.679 63.200 0.066 0.000 1.077 41 S HN 0.808 nan 8.310 nan 0.000 0.517 42 H N 0.544 119.736 119.070 0.204 0.000 2.771 42 H HA 0.369 4.924 4.556 -0.000 0.000 0.361 42 H C -2.363 173.033 175.328 0.114 0.000 1.108 42 H CA -1.714 54.435 56.048 0.168 0.000 1.201 42 H CB 1.946 31.827 29.762 0.199 0.000 1.681 42 H HN 0.373 nan 8.280 nan 0.000 0.534 43 P HA 0.037 nan 4.420 nan 0.000 0.217 43 P C -0.290 176.972 177.300 -0.064 0.000 1.151 43 P CA 1.041 64.193 63.100 0.087 0.000 0.828 43 P CB 0.790 32.508 31.700 0.030 0.000 0.788 44 A N -1.480 121.247 122.820 -0.155 0.000 2.594 44 A HA 0.406 4.726 4.320 -0.000 0.000 0.296 44 A C -1.524 175.754 177.584 -0.509 0.000 1.056 44 A CA -0.697 51.167 52.037 -0.287 0.000 0.693 44 A CB 0.309 18.997 19.000 -0.520 0.000 1.278 44 A HN -0.212 nan 8.150 nan 0.000 0.408 45 D N 0.118 120.158 120.400 -0.599 0.000 2.378 45 D HA 0.455 5.094 4.640 -0.000 0.000 0.238 45 D C 0.286 175.804 176.300 -1.304 0.000 1.180 45 D CA 0.814 53.957 54.000 -1.428 0.000 0.895 45 D CB -0.230 40.155 40.800 -0.691 0.000 1.192 45 D HN 0.580 nan 8.370 nan 0.000 0.438 46 F N -1.519 117.170 119.950 -2.102 0.000 3.074 46 F HA -0.246 4.280 4.527 -0.000 0.000 0.287 46 F C 0.420 175.794 175.800 -0.711 0.000 0.932 46 F CA 0.560 57.882 58.000 -1.130 0.000 0.995 46 F CB -2.035 36.536 39.000 -0.714 0.000 0.966 46 F HN 0.220 nan 8.300 nan 0.000 0.721 47 T N -2.633 111.595 114.554 -0.544 0.000 2.863 47 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 47 T C -1.335 173.285 174.700 -0.133 0.000 1.009 47 T CA -1.626 60.308 62.100 -0.276 0.000 0.989 47 T CB 2.805 71.514 68.868 -0.265 0.000 1.004 47 T HN -0.168 nan 8.240 nan 0.000 0.455 48 P HA 0.029 nan 4.420 nan 0.000 0.215 48 P C 0.983 178.293 177.300 0.017 0.000 1.157 48 P CA 0.287 63.376 63.100 -0.018 0.000 0.856 48 P CB -0.122 31.566 31.700 -0.019 0.000 0.786 52 T N 1.755 116.361 114.554 0.086 0.000 2.684 52 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 52 T C 1.557 176.322 174.700 0.109 0.000 1.036 52 T CA 2.010 64.168 62.100 0.097 0.000 1.148 52 T CB -0.465 68.447 68.868 0.072 0.000 0.863 52 T HN 0.519 nan 8.240 nan 0.000 0.436 53 E N 0.305 120.579 120.200 0.124 0.000 2.085 53 E HA -0.076 4.273 4.350 -0.000 0.000 0.194 53 E C 1.997 178.858 176.600 0.434 0.000 0.994 53 E CA 1.189 57.711 56.400 0.203 0.000 0.801 53 E CB -0.332 29.559 29.700 0.317 0.000 0.743 53 E HN 0.440 nan 8.360 nan 0.000 0.453 54 F N 0.782 120.829 119.950 0.162 0.000 2.069 54 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 54 F C 2.406 178.326 175.800 0.200 0.000 1.113 54 F CA 0.669 58.792 58.000 0.205 0.000 1.214 54 F CB -1.011 37.904 39.000 -0.142 0.000 0.978 54 F HN -0.132 nan 8.300 nan 0.000 0.474 55 V N -1.145 118.949 119.914 0.299 0.000 2.407 55 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 55 V C 2.584 178.776 176.094 0.162 0.000 1.055 55 V CA 1.972 64.382 62.300 0.183 0.000 1.049 55 V CB -0.871 31.037 31.823 0.141 0.000 0.662 55 V HN 0.404 nan 8.190 nan 0.000 0.455 56 S N -0.834 114.940 115.700 0.124 0.000 2.368 56 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 56 S C 1.893 176.493 174.600 -0.000 0.000 1.029 56 S CA 1.446 59.649 58.200 0.006 0.000 0.988 56 S CB -0.409 62.724 63.200 -0.112 0.000 0.838 56 S HN 0.523 nan 8.310 nan 0.000 0.462 57 F N 1.829 121.817 119.950 0.063 0.000 2.102 57 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 57 F C 2.695 178.656 175.800 0.270 0.000 1.105 57 F CA 1.083 59.116 58.000 0.056 0.000 1.239 57 F CB -0.573 38.289 39.000 -0.230 0.000 0.991 57 F HN 0.301 nan 8.300 nan 0.000 0.474 58 A N -0.291 122.853 122.820 0.541 0.000 1.940 58 A HA -0.232 4.087 4.320 -0.000 0.000 0.219 58 A C 2.054 179.813 177.584 0.291 0.000 1.176 58 A CA 1.690 53.962 52.037 0.392 0.000 0.631 58 A CB -0.592 18.501 19.000 0.155 0.000 0.814 58 A HN 0.224 nan 8.150 nan 0.000 0.446 59 R N -0.439 120.190 120.500 0.214 0.000 2.120 59 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 59 R C 1.637 178.032 176.300 0.159 0.000 1.123 59 R CA 1.389 57.578 56.100 0.148 0.000 0.975 59 R CB -0.231 30.121 30.300 0.087 0.000 0.866 59 R HN 0.535 nan 8.270 nan 0.000 0.446 60 R N -1.368 119.251 120.500 0.199 0.000 2.427 60 R HA 0.082 4.421 4.340 -0.000 0.000 0.262 60 R C 0.820 177.304 176.300 0.307 0.000 0.943 60 R CA -0.127 56.055 56.100 0.137 0.000 1.081 60 R CB 0.022 30.323 30.300 0.001 0.000 1.166 60 R HN 0.216 nan 8.270 nan 0.000 0.534 61 Y N 1.880 122.345 120.300 0.274 0.000 2.097 61 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 61 Y C 2.253 178.294 175.900 0.235 0.000 1.152 61 Y CA 2.031 60.320 58.100 0.315 0.000 1.136 61 Y CB 0.113 38.731 38.460 0.263 0.000 0.975 61 Y HN -0.008 nan 8.280 nan 0.000 0.498 62 E N 0.518 120.848 120.200 0.216 0.000 2.085 62 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 62 E C 1.777 178.372 176.600 -0.009 0.000 0.994 62 E CA 1.912 58.359 56.400 0.079 0.000 0.801 62 E CB -0.480 29.293 29.700 0.122 0.000 0.743 62 E HN 0.525 nan 8.360 nan 0.000 0.453 63 D N -0.887 119.495 120.400 -0.030 0.000 2.123 63 D HA -0.155 4.484 4.640 -0.000 0.000 0.196 63 D C 1.787 177.955 176.300 -0.220 0.000 0.992 63 D CA 0.897 54.821 54.000 -0.126 0.000 0.833 63 D CB -0.392 40.267 40.800 -0.235 0.000 0.954 63 D HN 0.249 nan 8.370 nan 0.000 0.455 64 F N 0.906 120.777 119.950 -0.132 0.000 2.102 64 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 64 F C 2.646 178.338 175.800 -0.181 0.000 1.105 64 F CA 0.760 58.659 58.000 -0.169 0.000 1.239 64 F CB -0.025 38.879 39.000 -0.160 0.000 0.991 64 F HN -0.120 nan 8.300 nan 0.000 0.474 65 Q N 0.383 120.140 119.800 -0.072 0.000 2.096 65 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 65 Q C 2.211 178.190 176.000 -0.035 0.000 0.982 65 Q CA 1.500 57.242 55.803 -0.103 0.000 0.850 65 Q CB -0.561 28.069 28.738 -0.181 0.000 0.901 65 Q HN 0.440 nan 8.270 nan 0.000 0.422 66 R N -0.001 120.480 120.500 -0.031 0.000 2.189 66 R HA 0.022 4.362 4.340 -0.000 0.000 0.223 66 R C 2.162 178.450 176.300 -0.019 0.000 1.092 66 R CA 0.481 56.573 56.100 -0.014 0.000 0.989 66 R CB -0.087 30.209 30.300 -0.007 0.000 0.876 66 R HN 0.194 nan 8.270 nan 0.000 0.457 67 L N -0.599 120.601 121.223 -0.039 0.000 2.509 67 L HA 0.147 4.486 4.340 -0.000 0.000 0.222 67 L C 0.804 177.635 176.870 -0.064 0.000 1.123 67 L CA 0.383 55.180 54.840 -0.072 0.000 0.856 67 L CB 0.159 42.144 42.059 -0.124 0.000 0.985 67 L HN 0.440 nan 8.230 nan 0.000 0.456 68 G N 0.898 109.695 108.800 -0.005 0.000 2.248 68 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 68 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 68 G C -0.362 174.597 174.900 0.098 0.000 1.085 68 G CA -0.032 45.098 45.100 0.051 0.000 0.845 68 G HN 0.091 nan 8.290 nan 0.000 0.494 69 V N 0.302 120.265 119.914 0.082 0.000 2.525 69 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 69 V C -0.535 175.581 176.094 0.037 0.000 1.034 69 V CA -1.081 61.289 62.300 0.118 0.000 0.863 69 V CB 1.959 33.899 31.823 0.195 0.000 0.999 69 V HN 0.270 nan 8.190 nan 0.000 0.423 70 D N 3.384 123.780 120.400 -0.008 0.000 2.277 70 D HA 0.714 5.353 4.640 -0.000 0.000 0.250 70 D C -0.446 175.712 176.300 -0.237 0.000 1.032 70 D CA -0.170 53.783 54.000 -0.078 0.000 0.947 70 D CB 2.042 42.845 40.800 0.006 0.000 1.159 70 D HN 0.319 nan 8.370 nan 0.000 0.460 71 L N 1.160 122.242 121.223 -0.234 0.000 2.342 71 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 71 L C -0.408 176.239 176.870 -0.371 0.000 1.008 71 L CA -0.904 53.686 54.840 -0.417 0.000 0.818 71 L CB 2.102 43.744 42.059 -0.694 0.000 1.296 71 L HN 0.217 nan 8.230 nan 0.000 0.427 72 I N 0.720 120.948 120.570 -0.571 0.000 2.627 72 I HA 0.527 4.697 4.170 -0.000 0.000 0.288 72 I C -0.091 175.404 176.117 -1.038 0.000 1.202 72 I CA -0.120 60.860 61.300 -0.533 0.000 1.050 72 I CB 1.705 39.508 38.000 -0.329 0.000 1.264 72 I HN 0.642 nan 8.210 nan 0.000 0.429 73 G N 6.661 114.922 108.800 -0.898 0.000 2.557 73 G HA2 0.610 4.569 3.960 -0.000 0.000 0.292 73 G HA3 0.610 4.569 3.960 -0.000 0.000 0.292 73 G C -1.417 173.291 174.900 -0.320 0.000 1.237 73 G CA -0.418 44.161 45.100 -0.868 0.000 0.978 73 G HN 0.509 nan 8.290 nan 0.000 0.498 74 L N 0.082 121.256 121.223 -0.083 0.000 2.614 74 L HA 0.697 5.037 4.340 -0.000 0.000 0.264 74 L C -0.838 176.152 176.870 0.200 0.000 0.940 74 L CA -0.671 54.202 54.840 0.055 0.000 0.903 74 L CB 1.182 43.251 42.059 0.017 0.000 1.306 74 L HN 0.748 nan 8.230 nan 0.000 0.410 75 S N 3.642 119.498 115.700 0.261 0.000 2.569 75 S HA 0.732 5.201 4.470 -0.000 0.000 0.280 75 S C -0.850 173.936 174.600 0.310 0.000 1.111 75 S CA -0.438 57.947 58.200 0.308 0.000 0.887 75 S CB 1.952 65.350 63.200 0.330 0.000 1.095 75 S HN 0.467 nan 8.310 nan 0.000 0.476 76 V N 4.072 124.136 119.914 0.249 0.000 2.071 76 V HA 0.443 4.563 4.120 -0.000 0.000 0.254 76 V C -0.326 175.887 176.094 0.198 0.000 1.456 76 V CA -0.011 62.413 62.300 0.207 0.000 1.383 76 V CB -1.071 30.883 31.823 0.218 0.000 1.433 76 V HN 0.732 nan 8.190 nan 0.000 0.499 77 D N 0.338 120.855 120.400 0.195 0.000 2.599 77 D HA 0.356 4.996 4.640 -0.000 0.000 0.252 77 D C -0.215 176.018 176.300 -0.111 0.000 1.232 77 D CA -0.234 53.835 54.000 0.114 0.000 0.819 77 D CB 2.581 43.497 40.800 0.193 0.000 1.401 77 D HN 0.415 nan 8.370 nan 0.000 0.429 78 S N -0.734 114.899 115.700 -0.111 0.000 2.600 78 S HA 0.137 4.607 4.470 -0.000 0.000 0.265 78 S C 1.311 175.591 174.600 -0.534 0.000 1.325 78 S CA -0.549 57.526 58.200 -0.207 0.000 1.002 78 S CB 1.297 64.542 63.200 0.075 0.000 0.921 78 S HN 0.277 nan 8.310 nan 0.000 0.554 79 V N 1.300 120.861 119.914 -0.589 0.000 2.407 79 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 79 V C 1.830 177.697 176.094 -0.377 0.000 1.055 79 V CA 1.918 63.878 62.300 -0.566 0.000 1.049 79 V CB -1.185 30.294 31.823 -0.574 0.000 0.662 79 V HN 0.841 nan 8.190 nan 0.000 0.455 80 F N 0.614 120.565 119.950 0.002 0.000 2.095 80 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 80 F C 2.706 178.590 175.800 0.140 0.000 1.104 80 F CA 1.771 59.813 58.000 0.070 0.000 1.232 80 F CB -1.167 37.867 39.000 0.057 0.000 0.987 80 F HN 0.097 nan 8.300 nan 0.000 0.475 81 S N -1.031 114.835 115.700 0.277 0.000 2.368 81 S HA -0.200 4.269 4.470 -0.000 0.000 0.225 81 S C 1.717 176.558 174.600 0.401 0.000 1.030 81 S CA 1.304 59.714 58.200 0.350 0.000 0.999 81 S CB -0.550 62.830 63.200 0.300 0.000 0.844 81 S HN 0.370 nan 8.310 nan 0.000 0.459 82 H N 1.475 120.668 119.070 0.206 0.000 2.319 82 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 82 H C 2.052 177.492 175.328 0.187 0.000 1.092 82 H CA 1.120 57.305 56.048 0.229 0.000 1.302 82 H CB -0.679 29.162 29.762 0.131 0.000 1.373 82 H HN 0.370 nan 8.280 nan 0.000 0.497 83 I N 0.212 120.950 120.570 0.280 0.000 2.252 83 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 83 I C 2.223 178.489 176.117 0.248 0.000 1.102 83 I CA 0.895 62.318 61.300 0.205 0.000 1.385 83 I CB -0.114 37.986 38.000 0.166 0.000 1.064 83 I HN 0.062 nan 8.210 nan 0.000 0.414 84 K N 0.081 120.679 120.400 0.330 0.000 2.097 84 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 84 K C 1.781 178.676 176.600 0.491 0.000 1.049 84 K CA 1.322 57.864 56.287 0.425 0.000 0.933 84 K CB -0.656 32.155 32.500 0.519 0.000 0.717 84 K HN 0.408 nan 8.250 nan 0.000 0.442 85 W N 2.547 123.845 121.300 -0.004 0.000 2.355 85 W HA -0.117 4.543 4.660 -0.000 0.000 0.309 85 W C 1.787 178.300 176.519 -0.011 0.000 1.206 85 W CA 1.266 58.364 57.345 -0.412 0.000 1.284 85 W CB -0.348 28.652 29.460 -0.766 0.000 1.145 85 W HN -0.001 nan 8.180 nan 0.000 0.502 86 K N -0.088 120.348 120.400 0.061 0.000 2.103 86 K HA -0.227 4.092 4.320 -0.000 0.000 0.207 86 K C 2.044 178.688 176.600 0.074 0.000 1.048 86 K CA 1.833 58.089 56.287 -0.051 0.000 0.930 86 K CB -0.427 32.023 32.500 -0.083 0.000 0.716 86 K HN 0.214 nan 8.250 nan 0.000 0.444 87 E N -0.325 119.978 120.200 0.171 0.000 2.077 87 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 87 E C 1.723 178.474 176.600 0.251 0.000 0.989 87 E CA 0.958 57.464 56.400 0.177 0.000 0.800 87 E CB -0.080 29.747 29.700 0.213 0.000 0.746 87 E HN 0.375 nan 8.360 nan 0.000 0.452 88 W N 1.184 122.630 121.300 0.243 0.000 2.333 88 W HA -0.220 4.440 4.660 -0.000 0.000 0.316 88 W C 1.840 178.551 176.519 0.321 0.000 1.215 88 W CA 1.753 59.328 57.345 0.383 0.000 1.278 88 W CB -0.232 29.529 29.460 0.500 0.000 1.154 88 W HN 0.011 nan 8.180 nan 0.000 0.486 89 I N 0.344 121.262 120.570 0.579 0.000 2.163 89 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 89 I C 2.422 178.567 176.117 0.046 0.000 1.085 89 I CA 2.129 63.634 61.300 0.342 0.000 1.347 89 I CB -0.819 37.293 38.000 0.187 0.000 1.044 89 I HN 0.113 nan 8.210 nan 0.000 0.408 90 E N 1.304 121.511 120.200 0.011 0.000 2.077 90 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 90 E C 2.358 178.885 176.600 -0.121 0.000 0.989 90 E CA 1.407 57.776 56.400 -0.052 0.000 0.800 90 E CB -0.058 29.613 29.700 -0.047 0.000 0.746 90 E HN 0.324 nan 8.360 nan 0.000 0.452 91 R N -0.739 119.655 120.500 -0.177 0.000 2.073 91 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 91 R C 1.956 177.917 176.300 -0.564 0.000 1.120 91 R CA 1.652 57.544 56.100 -0.347 0.000 0.967 91 R CB -0.174 29.901 30.300 -0.375 0.000 0.862 91 R HN 0.363 nan 8.270 nan 0.000 0.436 92 H N -0.828 117.906 119.070 -0.560 0.000 2.562 92 H HA 0.139 4.695 4.556 -0.000 0.000 0.267 92 H C 1.516 176.638 175.328 -0.345 0.000 0.959 92 H CA 0.967 56.648 56.048 -0.611 0.000 1.204 92 H CB 0.673 29.669 29.762 -1.276 0.000 1.430 92 H HN 0.288 nan 8.280 nan 0.000 0.545 93 I N -1.074 119.412 120.570 -0.140 0.000 4.323 93 I HA 0.130 4.300 4.170 -0.000 0.000 0.328 93 I C 1.362 177.463 176.117 -0.027 0.000 1.310 93 I CA 0.467 61.758 61.300 -0.016 0.000 1.186 93 I CB 1.025 39.077 38.000 0.086 0.000 1.130 93 I HN 0.224 nan 8.210 nan 0.000 0.411 94 G N 2.106 110.866 108.800 -0.066 0.000 2.143 94 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 94 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 94 G C 0.065 174.943 174.900 -0.036 0.000 0.991 94 G CA 0.119 45.185 45.100 -0.057 0.000 0.689 94 G HN 0.173 nan 8.290 nan 0.000 0.522 95 V N 0.570 120.469 119.914 -0.025 0.000 2.448 95 V HA 0.535 4.654 4.120 -0.000 0.000 0.295 95 V C 0.737 176.798 176.094 -0.055 0.000 1.025 95 V CA -0.997 61.290 62.300 -0.022 0.000 0.859 95 V CB 1.729 33.559 31.823 0.011 0.000 0.988 95 V HN 0.371 nan 8.190 nan 0.000 0.431 96 R N 4.281 124.733 120.500 -0.081 0.000 2.265 96 R HA 0.409 4.749 4.340 -0.000 0.000 0.314 96 R C -0.785 175.390 176.300 -0.210 0.000 1.053 96 R CA -0.671 55.352 56.100 -0.129 0.000 0.931 96 R CB 0.645 30.873 30.300 -0.120 0.000 1.024 96 R HN 0.513 nan 8.270 nan 0.000 0.457 97 I N 8.236 128.622 120.570 -0.306 0.000 2.308 97 I HA 0.147 4.316 4.170 -0.000 0.000 0.293 97 I C -1.421 174.320 176.117 -0.627 0.000 1.078 97 I CA -2.797 58.151 61.300 -0.586 0.000 1.292 97 I CB 0.883 38.416 38.000 -0.778 0.000 1.423 97 I HN 0.524 nan 8.210 nan 0.000 0.493 98 P HA 0.042 nan 4.420 nan 0.000 0.245 98 P C -0.090 177.069 177.300 -0.236 0.000 1.206 98 P CA 0.449 63.291 63.100 -0.429 0.000 0.781 98 P CB 0.063 31.357 31.700 -0.677 0.000 0.994 99 F N -0.181 119.663 119.950 -0.176 0.000 2.483 99 F HA 0.799 5.326 4.527 -0.000 0.000 0.329 99 F C -2.727 172.782 175.800 -0.485 0.000 1.064 99 F CA -4.035 53.869 58.000 -0.160 0.000 0.986 99 F CB -0.511 38.451 39.000 -0.064 0.000 1.218 99 F HN -0.350 nan 8.300 nan 0.000 0.484 100 P HA 0.292 nan 4.420 nan 0.000 0.271 100 P C -0.729 176.397 177.300 -0.290 0.000 1.218 100 P CA 0.057 62.757 63.100 -0.666 0.000 0.780 100 P CB 1.360 32.779 31.700 -0.468 0.000 0.901 101 I N 2.872 123.292 120.570 -0.250 0.000 2.418 101 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 101 I C 0.646 176.775 176.117 0.021 0.000 1.008 101 I CA -1.147 60.062 61.300 -0.151 0.000 1.104 101 I CB 1.483 39.321 38.000 -0.269 0.000 1.264 101 I HN 0.152 nan 8.210 nan 0.000 0.438 102 I N 5.267 125.846 120.570 0.015 0.000 2.668 102 I HA 0.099 4.268 4.170 -0.000 0.000 0.285 102 I C 0.888 177.162 176.117 0.262 0.000 1.168 102 I CA 0.284 61.630 61.300 0.077 0.000 1.424 102 I CB 0.673 38.688 38.000 0.024 0.000 1.377 102 I HN 0.653 nan 8.210 nan 0.000 0.560 103 A N 4.953 127.868 122.820 0.158 0.000 2.269 103 A HA 0.298 4.618 4.320 -0.000 0.000 0.302 103 A C -0.061 177.547 177.584 0.039 0.000 1.266 103 A CA -0.294 51.762 52.037 0.031 0.000 0.894 103 A CB 0.192 19.051 19.000 -0.234 0.000 1.147 103 A HN 0.745 nan 8.150 nan 0.000 0.537 104 D N 3.143 123.595 120.400 0.087 0.000 2.963 104 D HA 0.267 4.907 4.640 -0.000 0.000 0.361 104 D C -2.446 173.894 176.300 0.068 0.000 1.317 104 D CA -1.450 52.595 54.000 0.076 0.000 0.832 104 D CB 0.710 41.572 40.800 0.103 0.000 1.135 104 D HN 0.329 nan 8.370 nan 0.000 0.476 105 P HA 0.046 nan 4.420 nan 0.000 0.272 105 P C 0.381 177.705 177.300 0.040 0.000 1.223 105 P CA 0.251 63.377 63.100 0.045 0.000 0.784 105 P CB 1.341 33.060 31.700 0.032 0.000 0.923 106 Q N 0.881 120.704 119.800 0.039 0.000 2.404 106 Q HA -0.214 4.126 4.340 -0.000 0.000 0.151 106 Q C 1.065 177.085 176.000 0.033 0.000 0.589 106 Q CA 1.605 57.426 55.803 0.030 0.000 1.298 106 Q CB -2.133 26.619 28.738 0.023 0.000 1.175 106 Q HN 0.990 nan 8.270 nan 0.000 1.025 107 G N -0.494 108.335 108.800 0.048 0.000 2.179 107 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.257 107 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.257 107 G C 0.595 175.524 174.900 0.047 0.000 1.010 107 G CA 1.509 46.644 45.100 0.058 0.000 0.736 107 G HN 0.412 nan 8.290 nan 0.000 0.513 108 T N -0.203 114.372 114.554 0.036 0.000 2.684 108 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 108 T C 2.550 177.264 174.700 0.023 0.000 1.036 108 T CA 1.775 63.889 62.100 0.024 0.000 1.148 108 T CB -0.132 68.745 68.868 0.016 0.000 0.863 108 T HN 0.324 nan 8.240 nan 0.000 0.436 109 V N 1.541 121.475 119.914 0.032 0.000 2.323 109 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 109 V C 2.920 179.037 176.094 0.038 0.000 1.041 109 V CA 1.496 63.813 62.300 0.029 0.000 1.025 109 V CB -1.235 30.613 31.823 0.043 0.000 0.656 109 V HN 0.520 nan 8.190 nan 0.000 0.451 110 A N 0.044 122.907 122.820 0.071 0.000 1.908 110 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 110 A C 2.390 180.032 177.584 0.098 0.000 1.181 110 A CA 2.275 54.377 52.037 0.107 0.000 0.627 110 A CB -0.589 18.487 19.000 0.127 0.000 0.818 110 A HN 0.480 nan 8.150 nan 0.000 0.445 111 R N -1.045 119.493 120.500 0.064 0.000 2.081 111 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 111 R C 2.391 178.705 176.300 0.023 0.000 1.131 111 R CA 1.657 57.783 56.100 0.044 0.000 0.960 111 R CB -0.193 30.124 30.300 0.028 0.000 0.856 111 R HN 0.389 nan 8.270 nan 0.000 0.436 112 R N 0.677 121.178 120.500 0.001 0.000 2.096 112 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 112 R C 1.533 177.799 176.300 -0.058 0.000 1.127 112 R CA 1.482 57.558 56.100 -0.039 0.000 0.968 112 R CB -0.323 29.940 30.300 -0.063 0.000 0.861 112 R HN 0.295 nan 8.270 nan 0.000 0.440 113 L N -0.588 120.614 121.223 -0.035 0.000 2.629 113 L HA 0.324 4.664 4.340 -0.000 0.000 0.230 113 L C 0.969 177.971 176.870 0.220 0.000 1.151 113 L CA 0.266 55.105 54.840 -0.001 0.000 0.924 113 L CB -0.060 41.920 42.059 -0.131 0.000 1.137 113 L HN 0.469 nan 8.230 nan 0.000 0.457 114 G N 0.717 109.604 108.800 0.146 0.000 2.225 114 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.267 114 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.267 114 G C 0.740 175.802 174.900 0.270 0.000 1.024 114 G CA 0.392 45.580 45.100 0.146 0.000 0.784 114 G HN 0.425 nan 8.290 nan 0.000 0.507 115 L N -0.889 120.527 121.223 0.321 0.000 2.554 115 L HA 0.264 4.604 4.340 -0.000 0.000 0.226 115 L C 1.459 178.549 176.870 0.367 0.000 1.137 115 L CA 0.119 55.207 54.840 0.414 0.000 0.863 115 L CB 0.036 42.299 42.059 0.341 0.000 0.985 115 L HN 0.247 nan 8.230 nan 0.000 0.451 116 L N 0.484 121.859 121.223 0.253 0.000 2.342 116 L HA 0.181 4.521 4.340 -0.000 0.000 0.285 116 L C 0.481 177.467 176.870 0.193 0.000 1.095 116 L CA 0.016 54.972 54.840 0.194 0.000 0.843 116 L CB 0.167 42.287 42.059 0.101 0.000 1.201 116 L HN 0.173 nan 8.230 nan 0.000 0.445 117 H N 1.298 120.399 119.070 0.052 0.000 3.164 117 H HA 0.361 4.916 4.556 -0.000 0.000 0.252 117 H C 0.689 176.027 175.328 0.017 0.000 1.619 117 H CA -0.393 55.665 56.048 0.017 0.000 1.642 117 H CB 1.458 31.227 29.762 0.012 0.000 1.612 117 H HN 0.604 nan 8.280 nan 0.000 0.951 118 A N 0.104 123.004 122.820 0.133 0.000 2.021 118 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 118 A C 1.326 178.949 177.584 0.065 0.000 1.163 118 A CA 0.855 52.931 52.037 0.064 0.000 0.676 118 A CB -0.436 18.584 19.000 0.032 0.000 0.818 118 A HN 0.757 nan 8.150 nan 0.000 0.453 119 E N -0.422 119.829 120.200 0.085 0.000 2.321 119 E HA 0.281 4.631 4.350 -0.000 0.000 0.189 119 E C 0.622 177.272 176.600 0.083 0.000 1.125 119 E CA 0.333 56.776 56.400 0.072 0.000 1.005 119 E CB 0.129 29.870 29.700 0.068 0.000 1.140 119 E HN 0.295 nan 8.360 nan 0.000 0.457 120 S N 0.097 115.848 115.700 0.085 0.000 3.896 120 S HA 0.630 5.100 4.470 -0.000 0.000 0.187 120 S C 0.034 174.665 174.600 0.051 0.000 1.007 120 S CA 0.075 58.332 58.200 0.095 0.000 1.499 120 S CB 0.169 63.451 63.200 0.137 0.000 0.986 120 S HN 0.561 nan 8.310 nan 0.000 0.827 121 A N 0.367 123.214 122.820 0.044 0.000 4.818 121 A HA -0.122 4.198 4.320 -0.000 0.000 0.625 121 A C 1.174 178.736 177.584 -0.036 0.000 2.028 121 A CA 1.516 53.558 52.037 0.008 0.000 2.232 121 A CB -2.139 16.857 19.000 -0.008 0.000 1.362 121 A HN 1.470 nan 8.150 nan 0.000 0.662 122 T N -0.662 113.839 114.554 -0.089 0.000 13.157 122 T HA -0.292 4.058 4.350 -0.000 0.000 0.419 122 T C 0.531 175.092 174.700 -0.232 0.000 1.441 122 T CA 2.299 64.246 62.100 -0.256 0.000 2.364 122 T CB -1.290 67.324 68.868 -0.423 0.000 2.813 122 T HN 1.667 nan 8.240 nan 0.000 0.644 123 H N 1.475 120.580 119.070 0.058 0.000 2.539 123 H HA 0.451 5.007 4.556 -0.000 0.000 0.332 123 H C 0.080 175.462 175.328 0.090 0.000 1.031 123 H CA -0.284 55.806 56.048 0.070 0.000 1.206 123 H CB 1.220 31.015 29.762 0.055 0.000 1.446 123 H HN 0.266 nan 8.280 nan 0.000 0.496 124 T N 3.308 117.998 114.554 0.227 0.000 2.867 124 T HA 0.016 4.366 4.350 -0.000 0.000 0.290 124 T C 1.222 176.026 174.700 0.173 0.000 1.025 124 T CA -0.030 62.187 62.100 0.195 0.000 1.146 124 T CB -0.100 68.881 68.868 0.188 0.000 1.024 124 T HN 0.435 nan 8.240 nan 0.000 0.519 125 V N 3.367 123.376 119.914 0.157 0.000 3.524 125 V HA 0.124 4.244 4.120 -0.000 0.000 0.303 125 V C 0.985 177.138 176.094 0.097 0.000 1.130 125 V CA -0.473 61.881 62.300 0.090 0.000 1.225 125 V CB 0.116 31.889 31.823 -0.084 0.000 1.056 125 V HN 0.810 nan 8.190 nan 0.000 0.495 126 R N 1.706 122.256 120.500 0.084 0.000 3.710 126 R HA 0.391 4.731 4.340 -0.000 0.000 0.201 126 R C 0.404 176.711 176.300 0.012 0.000 1.641 126 R CA 0.435 56.575 56.100 0.067 0.000 1.390 126 R CB -0.743 29.631 30.300 0.122 0.000 1.341 126 R HN 1.107 nan 8.270 nan 0.000 0.728 127 G N 1.037 109.825 108.800 -0.021 0.000 2.400 127 G HA2 0.475 4.435 3.960 -0.000 0.000 0.301 127 G HA3 0.475 4.435 3.960 -0.000 0.000 0.301 127 G C -1.066 173.723 174.900 -0.186 0.000 1.154 127 G CA -0.408 44.558 45.100 -0.223 0.000 0.852 127 G HN 0.270 nan 8.290 nan 0.000 0.511 128 V N 1.561 121.223 119.914 -0.420 0.000 2.577 128 V HA 0.489 4.608 4.120 -0.000 0.000 0.303 128 V C -1.238 174.649 176.094 -0.346 0.000 1.042 128 V CA -0.678 61.512 62.300 -0.183 0.000 0.872 128 V CB 1.453 33.218 31.823 -0.096 0.000 0.998 128 V HN 0.590 nan 8.190 nan 0.000 0.423 129 F N 4.607 124.521 119.950 -0.061 0.000 2.449 129 F HA 0.624 5.151 4.527 -0.000 0.000 0.342 129 F C 0.106 175.826 175.800 -0.135 0.000 1.127 129 F CA -0.802 57.168 58.000 -0.050 0.000 0.975 129 F CB 1.445 40.486 39.000 0.068 0.000 1.146 129 F HN 0.232 nan 8.300 nan 0.000 0.444 130 I N 4.570 125.164 120.570 0.040 0.000 2.312 130 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 130 I C -0.788 175.259 176.117 -0.116 0.000 1.008 130 I CA -0.728 60.564 61.300 -0.012 0.000 1.226 130 I CB 1.049 39.114 38.000 0.108 0.000 1.371 130 I HN 0.222 nan 8.210 nan 0.000 0.468 131 V N 5.322 124.989 119.914 -0.411 0.000 2.487 131 V HA 0.249 4.369 4.120 -0.000 0.000 0.298 131 V C -0.218 175.464 176.094 -0.686 0.000 1.028 131 V CA -0.825 61.097 62.300 -0.631 0.000 0.860 131 V CB 1.840 32.904 31.823 -1.266 0.000 0.991 131 V HN 0.766 nan 8.190 nan 0.000 0.427 132 D N 4.263 124.076 120.400 -0.977 0.000 2.411 132 D HA 0.335 4.975 4.640 -0.000 0.000 0.251 132 D C 1.170 176.880 176.300 -0.982 0.000 1.201 132 D CA -0.047 52.845 54.000 -1.847 0.000 0.996 132 D CB 1.416 41.054 40.800 -1.937 0.000 1.101 132 D HN 0.506 nan 8.370 nan 0.000 0.504 133 A N -0.042 122.220 122.820 -0.931 0.000 2.178 133 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 133 A C 1.905 179.396 177.584 -0.155 0.000 1.157 133 A CA 0.770 52.647 52.037 -0.266 0.000 0.689 133 A CB -0.556 18.431 19.000 -0.022 0.000 0.787 133 A HN 0.544 nan 8.150 nan 0.000 0.465 134 R N -1.467 118.902 120.500 -0.219 0.000 2.317 134 R HA 0.229 4.568 4.340 -0.000 0.000 0.208 134 R C 1.178 177.436 176.300 -0.071 0.000 0.914 134 R CA 0.495 56.530 56.100 -0.108 0.000 1.060 134 R CB 0.060 30.300 30.300 -0.099 0.000 1.015 134 R HN 0.613 nan 8.270 nan 0.000 0.498 135 G N 0.804 109.550 108.800 -0.090 0.000 2.143 135 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.249 135 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.249 135 G C 0.015 174.912 174.900 -0.006 0.000 0.981 135 G CA -0.057 45.049 45.100 0.011 0.000 0.665 135 G HN 0.139 nan 8.290 nan 0.000 0.528 136 V N 1.777 121.619 119.914 -0.120 0.000 2.427 136 V HA 0.481 4.600 4.120 -0.000 0.000 0.286 136 V C 1.103 177.128 176.094 -0.115 0.000 1.034 136 V CA -0.839 61.411 62.300 -0.082 0.000 0.893 136 V CB 1.621 33.388 31.823 -0.093 0.000 0.982 136 V HN 0.314 nan 8.190 nan 0.000 0.452 137 I N 6.347 126.921 120.570 0.006 0.000 2.581 137 I HA 0.128 4.298 4.170 -0.000 0.000 0.285 137 I C 1.238 177.364 176.117 0.015 0.000 1.129 137 I CA 0.134 61.467 61.300 0.054 0.000 1.397 137 I CB 0.304 38.420 38.000 0.194 0.000 1.399 137 I HN 0.608 nan 8.210 nan 0.000 0.537 138 R N 3.450 123.949 120.500 -0.002 0.000 2.279 138 R HA 0.298 4.638 4.340 -0.000 0.000 0.195 138 R C -0.120 176.215 176.300 0.058 0.000 0.905 138 R CA 0.311 56.426 56.100 0.026 0.000 1.044 138 R CB 0.552 30.882 30.300 0.050 0.000 1.056 138 R HN 0.556 nan 8.270 nan 0.000 0.535 139 T N 0.534 115.118 114.554 0.050 0.000 2.957 139 T HA 0.533 4.882 4.350 -0.000 0.000 0.336 139 T C -1.014 173.659 174.700 -0.045 0.000 1.462 139 T CA -0.547 61.568 62.100 0.025 0.000 1.073 139 T CB 2.414 71.311 68.868 0.048 0.000 1.319 139 T HN -0.127 nan 8.240 nan 0.000 0.485 140 M N 2.810 122.342 119.600 -0.113 0.000 2.324 140 M HA 0.595 5.074 4.480 -0.000 0.000 0.288 140 M C -1.767 174.355 176.300 -0.296 0.000 1.097 140 M CA -0.572 54.520 55.300 -0.346 0.000 0.928 140 M CB 2.257 34.667 32.600 -0.317 0.000 1.648 140 M HN 0.340 nan 8.290 nan 0.000 0.460 141 L N 2.861 123.795 121.223 -0.482 0.000 2.410 141 L HA 0.584 4.924 4.340 -0.000 0.000 0.270 141 L C -1.695 174.898 176.870 -0.461 0.000 0.983 141 L CA -0.732 53.974 54.840 -0.224 0.000 0.822 141 L CB 1.816 43.885 42.059 0.016 0.000 1.285 141 L HN 0.605 nan 8.230 nan 0.000 0.409 142 Y N 1.838 122.175 120.300 0.061 0.000 2.555 142 Y HA 0.456 5.005 4.550 -0.000 0.000 0.326 142 Y C -0.533 175.411 175.900 0.073 0.000 0.984 142 Y CA -0.650 57.461 58.100 0.017 0.000 1.298 142 Y CB 0.859 39.252 38.460 -0.112 0.000 1.094 142 Y HN 0.317 nan 8.280 nan 0.000 0.500 143 Y N 4.572 124.883 120.300 0.017 0.000 2.307 143 Y HA 0.372 4.921 4.550 -0.000 0.000 0.324 143 Y C -1.876 174.042 175.900 0.030 0.000 1.238 143 Y CA -2.648 55.466 58.100 0.024 0.000 1.280 143 Y CB 0.596 39.064 38.460 0.013 0.000 1.248 143 Y HN 0.368 nan 8.280 nan 0.000 0.508 144 P HA 0.086 nan 4.420 nan 0.000 0.276 144 P C 0.517 177.888 177.300 0.119 0.000 1.261 144 P CA -0.386 62.773 63.100 0.098 0.000 0.800 144 P CB 0.847 32.581 31.700 0.056 0.000 1.066 145 M N 0.813 120.469 119.600 0.093 0.000 2.296 145 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 145 M C 1.515 177.864 176.300 0.081 0.000 1.064 145 M CA 1.629 56.984 55.300 0.091 0.000 1.109 145 M CB -0.293 32.354 32.600 0.079 0.000 1.396 145 M HN 0.283 nan 8.290 nan 0.000 0.430 146 E N 0.251 120.495 120.200 0.072 0.000 2.481 146 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 146 E C 0.247 176.890 176.600 0.073 0.000 1.047 146 E CA 0.283 56.718 56.400 0.059 0.000 0.867 146 E CB -0.089 29.637 29.700 0.043 0.000 0.858 146 E HN 0.507 nan 8.360 nan 0.000 0.513 147 L N 1.722 123.010 121.223 0.109 0.000 2.377 147 L HA 0.481 4.820 4.340 -0.000 0.000 0.270 147 L C -0.134 176.848 176.870 0.186 0.000 0.991 147 L CA -0.579 54.347 54.840 0.143 0.000 0.851 147 L CB 1.466 43.624 42.059 0.164 0.000 1.218 147 L HN 0.029 nan 8.230 nan 0.000 0.420 148 G N 4.212 113.083 108.800 0.117 0.000 2.432 148 G HA2 0.192 4.152 3.960 -0.000 0.000 0.239 148 G HA3 0.192 4.152 3.960 -0.000 0.000 0.239 148 G C 0.104 175.003 174.900 -0.001 0.000 1.291 148 G CA -0.384 44.753 45.100 0.062 0.000 0.863 148 G HN 0.693 nan 8.290 nan 0.000 0.560 149 R N -0.233 120.142 120.500 -0.208 0.000 2.784 149 R HA 0.161 4.501 4.340 -0.000 0.000 0.266 149 R C -0.212 175.930 176.300 -0.263 0.000 1.044 149 R CA -0.504 55.291 56.100 -0.509 0.000 1.151 149 R CB 0.514 30.455 30.300 -0.598 0.000 1.037 149 R HN 0.356 nan 8.270 nan 0.000 0.478 150 L N 2.831 123.916 121.223 -0.230 0.000 2.272 150 L HA 0.132 4.472 4.340 -0.000 0.000 0.284 150 L C 0.479 177.218 176.870 -0.219 0.000 1.045 150 L CA 0.052 54.806 54.840 -0.144 0.000 0.842 150 L CB 1.552 43.595 42.059 -0.026 0.000 1.224 150 L HN 0.507 nan 8.230 nan 0.000 0.430 151 V N 3.405 123.133 119.914 -0.310 0.000 2.667 151 V HA -0.113 4.007 4.120 -0.000 0.000 0.252 151 V C 1.505 177.439 176.094 -0.267 0.000 1.065 151 V CA 1.384 63.435 62.300 -0.416 0.000 1.083 151 V CB -0.575 30.828 31.823 -0.699 0.000 0.692 151 V HN 0.757 nan 8.190 nan 0.000 0.468 152 D N 0.035 120.308 120.400 -0.212 0.000 2.224 152 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 152 D C 2.144 178.356 176.300 -0.146 0.000 0.965 152 D CA 0.981 54.860 54.000 -0.202 0.000 0.852 152 D CB 0.102 40.846 40.800 -0.093 0.000 0.947 152 D HN 0.435 nan 8.370 nan 0.000 0.494 153 E N 1.380 121.529 120.200 -0.084 0.000 2.118 153 E HA -0.139 4.210 4.350 -0.000 0.000 0.195 153 E C 2.107 178.685 176.600 -0.036 0.000 0.992 153 E CA 0.714 57.097 56.400 -0.028 0.000 0.804 153 E CB -0.391 29.315 29.700 0.010 0.000 0.741 153 E HN 0.324 nan 8.360 nan 0.000 0.458 154 I N -0.009 120.531 120.570 -0.051 0.000 2.179 154 I HA -0.287 3.882 4.170 -0.000 0.000 0.242 154 I C 2.379 178.475 176.117 -0.034 0.000 1.088 154 I CA 0.959 62.275 61.300 0.026 0.000 1.357 154 I CB -0.321 37.765 38.000 0.144 0.000 1.051 154 I HN 0.134 nan 8.210 nan 0.000 0.409 155 L N 0.214 121.256 121.223 -0.301 0.000 2.046 155 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 155 L C 2.829 179.439 176.870 -0.433 0.000 1.077 155 L CA 1.341 55.753 54.840 -0.714 0.000 0.747 155 L CB -0.546 40.598 42.059 -1.526 0.000 0.896 155 L HN 0.209 nan 8.230 nan 0.000 0.432 156 R N 0.602 120.991 120.500 -0.185 0.000 2.073 156 R HA -0.184 4.155 4.340 -0.000 0.000 0.234 156 R C 2.323 178.680 176.300 0.095 0.000 1.134 156 R CA 1.605 57.789 56.100 0.140 0.000 0.952 156 R CB -0.307 30.091 30.300 0.165 0.000 0.850 156 R HN 0.275 nan 8.270 nan 0.000 0.433 157 I N 0.746 121.336 120.570 0.032 0.000 2.091 157 I HA -0.334 3.836 4.170 -0.000 0.000 0.239 157 I C 2.476 178.578 176.117 -0.025 0.000 1.061 157 I CA 1.877 63.195 61.300 0.030 0.000 1.317 157 I CB -0.440 37.586 38.000 0.044 0.000 1.031 157 I HN 0.175 nan 8.210 nan 0.000 0.401 158 V N -0.707 119.152 119.914 -0.092 0.000 2.343 158 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 158 V C 2.515 178.410 176.094 -0.332 0.000 1.051 158 V CA 2.033 64.152 62.300 -0.302 0.000 1.036 158 V CB -0.929 30.704 31.823 -0.317 0.000 0.654 158 V HN 0.303 nan 8.190 nan 0.000 0.451 159 K N 1.947 122.260 120.400 -0.145 0.000 2.032 159 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 159 K C 2.125 178.690 176.600 -0.058 0.000 1.048 159 K CA 2.140 58.402 56.287 -0.040 0.000 0.927 159 K CB -1.061 31.568 32.500 0.215 0.000 0.712 159 K HN 0.563 nan 8.250 nan 0.000 0.441 160 A N 0.198 123.000 122.820 -0.030 0.000 1.898 160 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 160 A C 2.043 179.509 177.584 -0.197 0.000 1.181 160 A CA 1.288 53.217 52.037 -0.179 0.000 0.620 160 A CB -0.577 18.399 19.000 -0.040 0.000 0.819 160 A HN 0.300 nan 8.150 nan 0.000 0.442 161 L N -0.049 121.106 121.223 -0.114 0.000 2.027 161 L HA -0.084 4.255 4.340 -0.000 0.000 0.206 161 L C 2.290 179.152 176.870 -0.014 0.000 1.074 161 L CA 1.944 56.770 54.840 -0.024 0.000 0.745 161 L CB -0.854 41.266 42.059 0.102 0.000 0.898 161 L HN 0.362 nan 8.230 nan 0.000 0.433 162 K N -0.874 119.436 120.400 -0.149 0.000 2.063 162 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 162 K C 2.088 178.654 176.600 -0.056 0.000 1.048 162 K CA 1.174 57.403 56.287 -0.096 0.000 0.928 162 K CB -0.281 32.061 32.500 -0.263 0.000 0.713 162 K HN 0.258 nan 8.250 nan 0.000 0.442 163 L N 0.089 121.246 121.223 -0.110 0.000 2.083 163 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 163 L C 2.527 179.324 176.870 -0.121 0.000 1.083 163 L CA 1.408 56.175 54.840 -0.122 0.000 0.752 163 L CB -0.800 41.123 42.059 -0.227 0.000 0.899 163 L HN 0.392 nan 8.230 nan 0.000 0.433 164 G N -0.542 108.174 108.800 -0.140 0.000 2.402 164 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 164 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 164 G C 1.102 175.982 174.900 -0.033 0.000 1.162 164 G CA 0.737 45.773 45.100 -0.107 0.000 0.777 164 G HN 0.284 nan 8.290 nan 0.000 0.539 165 D N 0.791 121.199 120.400 0.013 0.000 2.084 165 D HA -0.133 4.506 4.640 -0.000 0.000 0.194 165 D C 3.008 179.330 176.300 0.036 0.000 0.990 165 D CA 1.813 55.843 54.000 0.050 0.000 0.826 165 D CB -0.479 40.394 40.800 0.121 0.000 0.971 165 D HN 0.440 nan 8.370 nan 0.000 0.453 166 S N -0.280 115.439 115.700 0.031 0.000 2.406 166 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 166 S C 1.678 176.289 174.600 0.018 0.000 1.020 166 S CA 0.478 58.696 58.200 0.030 0.000 0.965 166 S CB -0.148 63.070 63.200 0.030 0.000 0.798 166 S HN 0.057 nan 8.310 nan 0.000 0.488 167 L N 1.030 122.253 121.223 0.001 0.000 2.592 167 L HA 0.416 4.756 4.340 -0.000 0.000 0.227 167 L C 0.553 177.425 176.870 0.003 0.000 1.127 167 L CA 0.471 55.312 54.840 0.002 0.000 0.884 167 L CB -1.209 40.840 42.059 -0.016 0.000 1.065 167 L HN 0.321 nan 8.230 nan 0.000 0.457 168 K N 0.688 121.089 120.400 0.001 0.000 3.393 168 K HA -0.198 4.121 4.320 -0.000 0.000 0.272 168 K C -0.307 176.281 176.600 -0.018 0.000 1.004 168 K CA 0.355 56.642 56.287 0.001 0.000 0.764 168 K CB -0.867 31.643 32.500 0.018 0.000 1.373 168 K HN 0.118 nan 8.250 nan 0.000 0.458 169 R N -0.452 120.022 120.500 -0.043 0.000 2.771 169 R HA 0.637 4.977 4.340 -0.000 0.000 0.274 169 R C -0.516 175.733 176.300 -0.085 0.000 0.987 169 R CA -0.518 55.542 56.100 -0.066 0.000 0.908 169 R CB 1.857 32.108 30.300 -0.082 0.000 1.213 169 R HN 0.254 nan 8.270 nan 0.000 0.468 170 A N 1.381 124.150 122.820 -0.085 0.000 2.279 170 A HA 0.640 4.960 4.320 -0.000 0.000 0.303 170 A C -0.438 177.060 177.584 -0.142 0.000 1.108 170 A CA -0.502 51.477 52.037 -0.097 0.000 0.830 170 A CB 0.950 19.905 19.000 -0.075 0.000 1.106 170 A HN 0.311 nan 8.150 nan 0.000 0.493 171 V N 3.534 123.355 119.914 -0.155 0.000 2.417 171 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 171 V C -1.932 174.114 176.094 -0.080 0.000 1.024 171 V CA -1.141 61.029 62.300 -0.217 0.000 0.861 171 V CB 1.310 32.953 31.823 -0.301 0.000 0.985 171 V HN 0.938 nan 8.190 nan 0.000 0.436 172 P HA 0.358 nan 4.420 nan 0.000 0.276 172 P C -0.359 176.998 177.300 0.095 0.000 1.261 172 P CA -0.356 62.768 63.100 0.040 0.000 0.800 172 P CB 0.833 32.574 31.700 0.068 0.000 1.066 173 A N 1.368 124.223 122.820 0.057 0.000 2.565 173 A HA 0.049 4.368 4.320 -0.000 0.000 0.237 173 A C 0.732 178.367 177.584 0.085 0.000 1.053 173 A CA 0.619 52.692 52.037 0.060 0.000 0.755 173 A CB -0.946 18.075 19.000 0.034 0.000 0.980 173 A HN 0.725 nan 8.150 nan 0.000 0.506 174 D N -0.743 119.709 120.400 0.087 0.000 3.079 174 D HA -0.182 4.457 4.640 -0.000 0.000 0.214 174 D C -0.145 176.205 176.300 0.082 0.000 1.145 174 D CA 1.568 55.607 54.000 0.065 0.000 0.958 174 D CB -1.942 38.869 40.800 0.019 0.000 1.117 174 D HN 0.813 nan 8.370 nan 0.000 0.416 175 W N 2.855 124.143 121.300 -0.020 0.000 2.377 175 W HA 0.108 4.768 4.660 -0.000 0.000 0.341 175 W C -1.368 175.141 176.519 -0.016 0.000 1.240 175 W CA -0.375 56.958 57.345 -0.020 0.000 1.311 175 W CB 0.491 29.941 29.460 -0.016 0.000 1.175 175 W HN -0.091 nan 8.180 nan 0.000 0.571 176 P HA -0.006 nan 4.420 nan 0.000 0.255 176 P C -0.412 176.508 177.300 -0.633 0.000 1.301 176 P CA 0.749 62.935 63.100 -1.522 0.000 0.817 176 P CB 0.263 31.043 31.700 -1.534 0.000 1.259 177 N N 0.626 119.125 118.700 -0.336 0.000 2.538 177 N HA 0.047 4.787 4.740 -0.000 0.000 0.291 177 N C 0.018 175.467 175.510 -0.100 0.000 1.323 177 N CA -0.149 52.789 53.050 -0.187 0.000 0.934 177 N CB -0.203 38.197 38.487 -0.146 0.000 1.255 177 N HN 0.221 nan 8.380 nan 0.000 0.509 178 N N 1.074 119.732 118.700 -0.069 0.000 2.518 178 N HA -0.010 4.730 4.740 -0.000 0.000 0.266 178 N C 0.557 176.034 175.510 -0.055 0.000 1.196 178 N CA 0.169 53.204 53.050 -0.024 0.000 0.947 178 N CB 1.308 39.811 38.487 0.026 0.000 1.098 178 N HN 0.080 nan 8.380 nan 0.000 0.450 179 E N 2.627 122.800 120.200 -0.045 0.000 2.153 179 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 179 E C 1.367 177.920 176.600 -0.078 0.000 0.988 179 E CA 1.400 57.768 56.400 -0.052 0.000 0.811 179 E CB 0.109 29.788 29.700 -0.035 0.000 0.746 179 E HN 0.664 nan 8.360 nan 0.000 0.466 180 I N -0.103 120.405 120.570 -0.103 0.000 2.429 180 I HA -0.018 4.151 4.170 -0.000 0.000 0.247 180 I C 2.042 177.985 176.117 -0.290 0.000 1.099 180 I CA 0.730 61.920 61.300 -0.185 0.000 1.422 180 I CB 0.090 37.972 38.000 -0.196 0.000 1.112 180 I HN 0.093 nan 8.210 nan 0.000 0.430 181 I N -2.543 117.838 120.570 -0.315 0.000 4.240 181 I HA 0.581 4.751 4.170 -0.000 0.000 0.331 181 I C 1.220 177.232 176.117 -0.175 0.000 1.381 181 I CA 0.024 61.046 61.300 -0.464 0.000 1.136 181 I CB 0.271 37.600 38.000 -1.118 0.000 1.137 181 I HN 0.221 nan 8.210 nan 0.000 0.411 182 G N 3.795 112.532 108.800 -0.105 0.000 2.602 182 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.310 182 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.310 182 G C 0.744 175.614 174.900 -0.051 0.000 1.183 182 G CA 0.904 45.962 45.100 -0.070 0.000 0.979 182 G HN 0.769 nan 8.290 nan 0.000 0.545 183 E N 1.923 122.105 120.200 -0.029 0.000 2.476 183 E HA 0.377 4.726 4.350 -0.000 0.000 0.191 183 E C 1.295 178.145 176.600 0.417 0.000 1.064 183 E CA 0.291 56.722 56.400 0.053 0.000 0.866 183 E CB -0.233 29.436 29.700 -0.051 0.000 0.952 183 E HN 0.937 nan 8.360 nan 0.000 0.492 184 G N 1.638 110.611 108.800 0.288 0.000 2.391 184 G HA2 0.232 4.192 3.960 -0.000 0.000 0.234 184 G HA3 0.232 4.192 3.960 -0.000 0.000 0.234 184 G C -0.393 174.690 174.900 0.304 0.000 1.284 184 G CA -0.242 45.062 45.100 0.340 0.000 0.873 184 G HN 0.162 nan 8.290 nan 0.000 0.549 185 L N 1.593 122.967 121.223 0.252 0.000 2.334 185 L HA 0.443 4.783 4.340 -0.000 0.000 0.276 185 L C 0.142 177.089 176.870 0.127 0.000 1.014 185 L CA -0.870 54.011 54.840 0.068 0.000 0.815 185 L CB 2.039 44.078 42.059 -0.033 0.000 1.268 185 L HN 0.360 nan 8.230 nan 0.000 0.428 186 I N 2.464 123.058 120.570 0.039 0.000 2.395 186 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 186 I C -0.031 176.066 176.117 -0.033 0.000 1.023 186 I CA -0.564 60.767 61.300 0.051 0.000 1.350 186 I CB 1.581 39.554 38.000 -0.044 0.000 1.409 186 I HN 0.209 nan 8.210 nan 0.000 0.507 187 V N 8.559 128.422 119.914 -0.086 0.000 2.479 187 V HA 0.100 4.220 4.120 -0.000 0.000 0.281 187 V C -1.994 174.051 176.094 -0.082 0.000 1.031 187 V CA -1.428 60.758 62.300 -0.190 0.000 1.038 187 V CB -0.012 31.508 31.823 -0.506 0.000 0.981 187 V HN 0.602 nan 8.190 nan 0.000 0.478 188 P HA 0.102 nan 4.420 nan 0.000 0.262 188 P C -2.291 175.036 177.300 0.045 0.000 1.182 188 P CA -0.597 62.502 63.100 -0.001 0.000 0.761 188 P CB -0.200 31.505 31.700 0.008 0.000 0.795 189 P HA 0.217 nan 4.420 nan 0.000 0.272 189 P C -2.547 174.890 177.300 0.229 0.000 1.223 189 P CA -1.507 61.700 63.100 0.178 0.000 0.784 189 P CB -0.583 31.238 31.700 0.202 0.000 0.923 190 P HA 0.092 nan 4.420 nan 0.000 0.269 190 P C 0.648 178.104 177.300 0.260 0.000 1.215 190 P CA 0.234 63.498 63.100 0.272 0.000 0.780 190 P CB 0.067 31.955 31.700 0.314 0.000 0.898 191 T N -3.301 111.339 114.554 0.144 0.000 3.132 191 T HA 0.278 4.628 4.350 -0.000 0.000 0.274 191 T C 0.231 174.959 174.700 0.046 0.000 1.011 191 T CA -0.152 62.015 62.100 0.111 0.000 0.899 191 T CB -0.619 68.297 68.868 0.081 0.000 1.089 191 T HN 0.546 nan 8.240 nan 0.000 0.543 192 T N -2.153 112.405 114.554 0.007 0.000 2.868 192 T HA 0.526 4.876 4.350 -0.000 0.000 0.306 192 T C 0.472 175.100 174.700 -0.121 0.000 1.224 192 T CA -0.658 61.415 62.100 -0.045 0.000 1.012 192 T CB 2.273 71.127 68.868 -0.022 0.000 1.221 192 T HN -0.097 nan 8.240 nan 0.000 0.499 193 E N 0.448 120.559 120.200 -0.148 0.000 2.070 193 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 193 E C 1.268 177.782 176.600 -0.144 0.000 1.004 193 E CA 2.044 58.326 56.400 -0.196 0.000 0.805 193 E CB -0.030 29.583 29.700 -0.146 0.000 0.744 193 E HN 0.668 nan 8.360 nan 0.000 0.451 194 D N -0.094 120.257 120.400 -0.082 0.000 2.117 194 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 194 D C 1.967 178.248 176.300 -0.030 0.000 0.987 194 D CA 1.005 54.975 54.000 -0.049 0.000 0.829 194 D CB -0.169 40.614 40.800 -0.028 0.000 0.961 194 D HN 0.291 nan 8.370 nan 0.000 0.460 195 Q N 0.471 120.262 119.800 -0.016 0.000 2.050 195 Q HA -0.058 4.281 4.340 -0.000 0.000 0.202 195 Q C 2.304 178.330 176.000 0.043 0.000 0.980 195 Q CA 1.373 57.193 55.803 0.028 0.000 0.840 195 Q CB -0.194 28.578 28.738 0.056 0.000 0.898 195 Q HN 0.205 nan 8.270 nan 0.000 0.424 196 A N 1.605 124.413 122.820 -0.019 0.000 1.927 196 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 196 A C 2.086 179.670 177.584 -0.000 0.000 1.185 196 A CA 1.904 53.922 52.037 -0.031 0.000 0.639 196 A CB -0.612 18.068 19.000 -0.534 0.000 0.820 196 A HN 0.263 nan 8.150 nan 0.000 0.451 197 R N -0.803 119.660 120.500 -0.061 0.000 2.066 197 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 197 R C 2.404 178.714 176.300 0.016 0.000 1.131 197 R CA 1.320 57.402 56.100 -0.029 0.000 0.955 197 R CB -0.380 29.890 30.300 -0.050 0.000 0.851 197 R HN 0.462 nan 8.270 nan 0.000 0.432 198 A N 0.998 123.830 122.820 0.020 0.000 1.873 198 A HA -0.196 4.123 4.320 -0.000 0.000 0.215 198 A C 2.124 179.740 177.584 0.054 0.000 1.186 198 A CA 1.522 53.576 52.037 0.028 0.000 0.616 198 A CB -0.534 18.481 19.000 0.026 0.000 0.823 198 A HN 0.330 nan 8.150 nan 0.000 0.442 199 R N -0.639 119.919 120.500 0.098 0.000 2.113 199 R HA -0.130 4.210 4.340 -0.000 0.000 0.244 199 R C 1.674 178.051 176.300 0.129 0.000 1.142 199 R CA 2.131 58.322 56.100 0.153 0.000 0.953 199 R CB -0.425 30.014 30.300 0.231 0.000 0.860 199 R HN 0.381 nan 8.270 nan 0.000 0.438 200 M N 0.531 120.207 119.600 0.128 0.000 2.740 200 M HA -0.002 4.477 4.480 -0.000 0.000 0.230 200 M C 0.496 176.824 176.300 0.048 0.000 1.100 200 M CA 1.244 56.605 55.300 0.102 0.000 1.047 200 M CB -0.254 32.426 32.600 0.132 0.000 1.652 200 M HN 0.329 nan 8.290 nan 0.000 0.528 201 E N -1.333 118.884 120.200 0.028 0.000 2.505 201 E HA 0.011 4.361 4.350 -0.000 0.000 0.212 201 E C 1.775 178.363 176.600 -0.020 0.000 0.825 201 E CA 0.466 56.868 56.400 0.004 0.000 1.333 201 E CB 0.479 30.182 29.700 0.005 0.000 1.319 201 E HN 0.448 nan 8.360 nan 0.000 0.658 202 S N 0.555 116.238 115.700 -0.027 0.000 2.402 202 S HA -0.148 4.321 4.470 -0.000 0.000 0.233 202 S C 1.977 176.510 174.600 -0.112 0.000 1.030 202 S CA 1.059 59.212 58.200 -0.079 0.000 1.003 202 S CB -0.861 62.273 63.200 -0.109 0.000 0.813 202 S HN 0.378 nan 8.310 nan 0.000 0.477 203 G N 2.020 110.771 108.800 -0.081 0.000 2.352 203 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.295 203 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.295 203 G C 0.720 175.522 174.900 -0.164 0.000 0.991 203 G CA 0.945 45.992 45.100 -0.088 0.000 0.796 203 G HN 0.907 nan 8.290 nan 0.000 0.511 204 Q N -1.302 118.323 119.800 -0.292 0.000 2.435 204 Q HA 0.132 4.472 4.340 -0.000 0.000 0.207 204 Q C 0.265 175.939 176.000 -0.543 0.000 0.956 204 Q CA 0.405 55.934 55.803 -0.455 0.000 0.917 204 Q CB 0.112 28.489 28.738 -0.601 0.000 0.997 204 Q HN 0.646 nan 8.270 nan 0.000 0.497 205 Y N 0.213 120.440 120.300 -0.122 0.000 2.536 205 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 205 Y C -0.098 175.604 175.900 -0.331 0.000 1.000 205 Y CA -1.607 56.367 58.100 -0.209 0.000 1.051 205 Y CB 1.295 39.657 38.460 -0.164 0.000 1.259 205 Y HN -0.165 nan 8.280 nan 0.000 0.468 206 R N 1.454 121.711 120.500 -0.405 0.000 2.679 206 R HA 0.386 4.726 4.340 -0.000 0.000 0.268 206 R C -0.512 175.313 176.300 -0.791 0.000 1.044 206 R CA 0.054 55.697 56.100 -0.761 0.000 1.105 206 R CB 0.561 30.081 30.300 -1.299 0.000 0.989 206 R HN 0.783 nan 8.270 nan 0.000 0.447 207 S N 1.081 116.492 115.700 -0.482 0.000 2.537 207 S HA 0.293 4.762 4.470 -0.000 0.000 0.270 207 S C -0.301 174.255 174.600 -0.073 0.000 1.142 207 S CA -0.907 57.191 58.200 -0.168 0.000 0.870 207 S CB 1.300 64.460 63.200 -0.068 0.000 1.112 207 S HN 0.367 nan 8.310 nan 0.000 0.466 208 L N 1.208 122.366 121.223 -0.109 0.000 2.556 208 L HA 0.576 4.916 4.340 -0.000 0.000 0.226 208 L C 0.355 177.042 176.870 -0.304 0.000 1.089 208 L CA 0.895 55.584 54.840 -0.251 0.000 0.864 208 L CB -0.207 41.545 42.059 -0.511 0.000 1.067 208 L HN 0.885 nan 8.230 nan 0.000 0.477 209 D N -2.724 117.441 120.400 -0.391 0.000 2.694 209 D HA 0.037 4.677 4.640 -0.000 0.000 0.260 209 D C 0.262 176.321 176.300 -0.402 0.000 1.250 209 D CA -0.522 53.196 54.000 -0.471 0.000 0.763 209 D CB 0.486 40.790 40.800 -0.826 0.000 1.311 209 D HN -0.003 nan 8.370 nan 0.000 0.420 210 W N 1.416 122.688 121.300 -0.046 0.000 2.364 210 W HA -0.088 4.572 4.660 -0.000 0.000 0.281 210 W C 1.264 177.856 176.519 0.122 0.000 1.219 210 W CA 0.750 58.136 57.345 0.069 0.000 1.220 210 W CB -1.004 28.538 29.460 0.137 0.000 1.127 210 W HN 0.549 nan 8.180 nan 0.000 0.556 211 W N -1.414 119.455 121.300 -0.719 0.000 3.256 211 W HA 0.317 4.977 4.660 -0.000 0.000 0.269 211 W C -0.351 176.080 176.519 -0.147 0.000 1.310 211 W CA -0.751 56.275 57.345 -0.532 0.000 1.673 211 W CB -1.575 27.269 29.460 -1.026 0.000 1.115 211 W HN -0.144 nan 8.180 nan 0.000 0.686 212 F N 2.194 121.764 119.950 -0.634 0.000 2.686 212 F HA 0.439 4.965 4.527 -0.000 0.000 0.365 212 F C -0.808 174.921 175.800 -0.117 0.000 1.196 212 F CA -0.402 57.341 58.000 -0.428 0.000 1.198 212 F CB 0.284 38.771 39.000 -0.855 0.000 1.454 212 F HN -0.331 nan 8.300 nan 0.000 0.539 213 C N 2.833 122.305 119.300 0.286 0.000 2.529 213 C HA 0.727 5.186 4.460 -0.000 0.000 0.329 213 C C -0.911 174.250 174.990 0.286 0.000 1.194 213 C CA -0.623 58.510 59.018 0.191 0.000 1.779 213 C CB 0.843 28.580 27.740 -0.006 0.000 2.322 213 C HN 0.949 nan 8.230 nan 0.000 0.500 214 W N 2.262 123.555 121.300 -0.013 0.000 3.025 214 W HA 0.733 5.393 4.660 -0.000 0.000 0.343 214 W C -1.426 175.112 176.519 0.031 0.000 1.246 214 W CA -0.604 56.728 57.345 -0.021 0.000 1.178 214 W CB 0.531 30.042 29.460 0.085 0.000 1.463 214 W HN 0.664 nan 8.180 nan 0.000 0.578 215 D N -0.509 119.976 120.400 0.142 0.000 2.867 215 D HA 0.587 5.227 4.640 -0.000 0.000 0.308 215 D C -0.781 175.689 176.300 0.284 0.000 1.202 215 D CA -0.447 53.616 54.000 0.105 0.000 1.035 215 D CB 1.117 41.998 40.800 0.135 0.000 1.427 215 D HN 0.492 nan 8.370 nan 0.000 0.570 216 T N -2.456 112.219 114.554 0.201 0.000 3.410 216 T HA 0.454 4.804 4.350 -0.000 0.000 0.328 216 T C -2.085 172.704 174.700 0.148 0.000 1.567 216 T CA -0.912 61.314 62.100 0.210 0.000 1.626 216 T CB 0.930 69.915 68.868 0.196 0.000 0.939 216 T HN 0.302 nan 8.240 nan 0.000 0.656 217 P HA 0.370 nan 4.420 nan 0.000 0.257 217 P C 0.580 177.936 177.300 0.093 0.000 1.241 217 P CA -0.149 63.010 63.100 0.098 0.000 0.816 217 P CB 0.123 31.872 31.700 0.082 0.000 1.150 218 A N 1.185 124.081 122.820 0.128 0.000 2.407 218 A HA 0.432 4.752 4.320 -0.000 0.000 0.248 218 A C 0.812 178.465 177.584 0.114 0.000 1.082 218 A CA -0.117 52.002 52.037 0.136 0.000 0.785 218 A CB -0.011 19.142 19.000 0.256 0.000 1.020 218 A HN 0.319 nan 8.150 nan 0.000 0.489 219 S N 1.192 116.943 115.700 0.085 0.000 2.593 219 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 219 S C 1.082 175.713 174.600 0.052 0.000 1.334 219 S CA 0.208 58.442 58.200 0.057 0.000 1.015 219 S CB 0.742 63.964 63.200 0.037 0.000 0.912 219 S HN 0.833 nan 8.310 nan 0.000 0.541 220 R N 0.805 121.321 120.500 0.027 0.000 2.105 220 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 220 R C 1.220 177.510 176.300 -0.017 0.000 1.135 220 R CA 2.167 58.268 56.100 0.002 0.000 0.967 220 R CB -0.681 29.615 30.300 -0.007 0.000 0.861 220 R HN 0.782 nan 8.270 nan 0.000 0.442 221 D N 0.537 120.930 120.400 -0.011 0.000 2.104 221 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 221 D C 1.341 177.624 176.300 -0.028 0.000 0.994 221 D CA 1.424 55.409 54.000 -0.025 0.000 0.830 221 D CB -0.395 40.396 40.800 -0.014 0.000 0.959 221 D HN 0.298 nan 8.370 nan 0.000 0.452 222 D N 0.284 120.694 120.400 0.017 0.000 2.092 222 D HA -0.116 4.524 4.640 -0.000 0.000 0.193 222 D C 2.354 178.695 176.300 0.069 0.000 0.994 222 D CA 0.612 54.651 54.000 0.066 0.000 0.828 222 D CB -0.386 40.489 40.800 0.124 0.000 0.963 222 D HN 0.062 nan 8.370 nan 0.000 0.450 223 V N 1.128 121.068 119.914 0.044 0.000 2.295 223 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 223 V C 2.303 178.262 176.094 -0.224 0.000 1.049 223 V CA 1.771 64.000 62.300 -0.119 0.000 1.024 223 V CB -0.447 31.310 31.823 -0.111 0.000 0.648 223 V HN 0.192 nan 8.190 nan 0.000 0.447 224 E N -0.466 119.636 120.200 -0.163 0.000 2.152 224 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 224 E C 2.255 178.704 176.600 -0.251 0.000 0.983 224 E CA 1.009 57.297 56.400 -0.187 0.000 0.818 224 E CB -0.077 29.545 29.700 -0.130 0.000 0.758 224 E HN 0.685 nan 8.360 nan 0.000 0.467 225 E N 0.757 120.807 120.200 -0.250 0.000 2.085 225 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 225 E C 1.993 178.133 176.600 -0.767 0.000 0.994 225 E CA 1.090 57.238 56.400 -0.421 0.000 0.801 225 E CB -0.038 29.494 29.700 -0.281 0.000 0.743 225 E HN 0.224 nan 8.360 nan 0.000 0.453 226 A N 1.326 123.858 122.820 -0.480 0.000 1.898 226 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 226 A C 2.163 179.522 177.584 -0.376 0.000 1.181 226 A CA 1.274 53.076 52.037 -0.393 0.000 0.620 226 A CB -0.405 18.492 19.000 -0.171 0.000 0.819 226 A HN 0.173 nan 8.150 nan 0.000 0.442 227 R N -0.830 119.459 120.500 -0.353 0.000 2.115 227 R HA -0.052 4.287 4.340 -0.000 0.000 0.230 227 R C 2.352 178.521 176.300 -0.218 0.000 1.111 227 R CA 1.161 57.106 56.100 -0.257 0.000 0.976 227 R CB -0.313 29.849 30.300 -0.230 0.000 0.870 227 R HN 0.470 nan 8.270 nan 0.000 0.445 228 R N -0.021 120.304 120.500 -0.291 0.000 2.105 228 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 228 R C 1.999 178.225 176.300 -0.122 0.000 1.135 228 R CA 1.581 57.548 56.100 -0.222 0.000 0.967 228 R CB -0.197 29.949 30.300 -0.257 0.000 0.861 228 R HN 0.386 nan 8.270 nan 0.000 0.442 229 Y N 0.351 120.591 120.300 -0.099 0.000 2.145 229 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 229 Y C 2.330 178.176 175.900 -0.090 0.000 1.145 229 Y CA 0.573 58.609 58.100 -0.107 0.000 1.148 229 Y CB -0.194 38.196 38.460 -0.117 0.000 0.981 229 Y HN 0.014 nan 8.280 nan 0.000 0.507 230 L N -0.461 120.804 121.223 0.069 0.000 2.046 230 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 230 L C 2.595 179.457 176.870 -0.013 0.000 1.077 230 L CA 1.022 55.869 54.840 0.012 0.000 0.747 230 L CB -0.478 41.567 42.059 -0.023 0.000 0.896 230 L HN 0.100 nan 8.230 nan 0.000 0.432 231 R N 0.700 121.179 120.500 -0.035 0.000 2.091 231 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 231 R C 2.357 178.646 176.300 -0.020 0.000 1.136 231 R CA 1.606 57.685 56.100 -0.036 0.000 0.959 231 R CB -0.501 29.768 30.300 -0.052 0.000 0.856 231 R HN 0.229 nan 8.270 nan 0.000 0.437 232 R N -0.558 119.938 120.500 -0.008 0.000 2.092 232 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 232 R C 1.865 178.161 176.300 -0.006 0.000 1.119 232 R CA 1.455 57.554 56.100 -0.002 0.000 0.970 232 R CB -0.299 30.008 30.300 0.012 0.000 0.864 232 R HN 0.259 nan 8.270 nan 0.000 0.440 233 A N 0.593 123.410 122.820 -0.006 0.000 1.930 233 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 233 A C 2.281 179.859 177.584 -0.009 0.000 1.175 233 A CA 1.439 53.468 52.037 -0.013 0.000 0.627 233 A CB -0.558 18.435 19.000 -0.012 0.000 0.815 233 A HN 0.522 nan 8.150 nan 0.000 0.443 234 A N -0.597 122.217 122.820 -0.010 0.000 2.016 234 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 234 A C 0.789 178.368 177.584 -0.007 0.000 1.162 234 A CA 0.454 52.485 52.037 -0.009 0.000 0.662 234 A CB -0.095 18.897 19.000 -0.014 0.000 0.812 234 A HN 0.403 nan 8.150 nan 0.000 0.450 235 E N 0.843 121.038 120.200 -0.008 0.000 2.283 235 E HA 0.204 4.554 4.350 -0.000 0.000 0.278 235 E C -0.528 176.072 176.600 0.001 0.000 1.027 235 E CA -0.357 56.040 56.400 -0.005 0.000 0.843 235 E CB 0.933 30.629 29.700 -0.007 0.000 1.062 235 E HN 0.274 nan 8.360 nan 0.000 0.401 236 K N 4.028 124.431 120.400 0.005 0.000 2.412 236 K HA 0.124 4.443 4.320 -0.000 0.000 0.281 236 K C -1.948 174.660 176.600 0.014 0.000 1.027 236 K CA -1.277 55.017 56.287 0.012 0.000 0.989 236 K CB 0.289 32.798 32.500 0.015 0.000 0.935 236 K HN 0.252 nan 8.250 nan 0.000 0.475 237 P HA 0.022 nan 4.420 nan 0.000 0.268 237 P C -1.033 176.280 177.300 0.021 0.000 1.205 237 P CA -0.313 62.799 63.100 0.019 0.000 0.771 237 P CB 0.884 32.600 31.700 0.027 0.000 0.858 238 A N 3.256 126.085 122.820 0.014 0.000 2.477 238 A HA 0.296 4.616 4.320 -0.000 0.000 0.246 238 A C 0.457 178.048 177.584 0.013 0.000 1.078 238 A CA 0.052 52.096 52.037 0.012 0.000 0.770 238 A CB -0.475 18.528 19.000 0.005 0.000 1.011 238 A HN 0.691 nan 8.150 nan 0.000 0.494 239 K N 1.032 121.440 120.400 0.012 0.000 6.692 239 K HA -0.109 4.211 4.320 -0.000 0.000 0.775 239 K C -1.336 175.278 176.600 0.022 0.000 2.128 239 K CA 0.469 56.757 56.287 0.003 0.000 1.684 239 K CB -1.642 30.853 32.500 -0.009 0.000 1.997 239 K HN 0.641 nan 8.250 nan 0.000 0.306 240 L N 6.013 127.258 121.223 0.036 0.000 2.357 240 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 240 L C 1.821 178.721 176.870 0.050 0.000 1.080 240 L CA -0.997 53.899 54.840 0.093 0.000 0.803 240 L CB 0.776 42.974 42.059 0.232 0.000 1.174 240 L HN 0.623 nan 8.230 nan 0.000 0.443 241 L N 1.312 122.593 121.223 0.097 0.000 2.201 241 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 241 L C 2.319 179.238 176.870 0.081 0.000 1.105 241 L CA 1.200 56.082 54.840 0.070 0.000 0.775 241 L CB -0.469 41.644 42.059 0.089 0.000 0.913 241 L HN 0.753 nan 8.230 nan 0.000 0.440 242 Y N 0.661 120.989 120.300 0.047 0.000 2.207 242 Y HA -0.241 4.308 4.550 -0.000 0.000 0.287 242 Y C 2.161 178.083 175.900 0.037 0.000 1.156 242 Y CA 1.332 59.464 58.100 0.053 0.000 1.182 242 Y CB -0.595 37.902 38.460 0.062 0.000 0.979 242 Y HN 0.121 nan 8.280 nan 0.000 0.521 243 E N 0.841 120.537 120.200 -0.840 0.000 2.023 243 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 243 E C 2.076 178.523 176.600 -0.255 0.000 1.003 243 E CA 1.903 57.935 56.400 -0.613 0.000 0.809 243 E CB -0.218 29.197 29.700 -0.475 0.000 0.755 243 E HN 0.679 nan 8.360 nan 0.000 0.449 244 E N 0.818 120.923 120.200 -0.158 0.000 2.171 244 E HA -0.173 4.176 4.350 -0.000 0.000 0.197 244 E C 0.883 177.442 176.600 -0.069 0.000 0.997 244 E CA 0.541 56.889 56.400 -0.087 0.000 0.810 244 E CB -0.217 29.451 29.700 -0.052 0.000 0.738 244 E HN 0.204 nan 8.360 nan 0.000 0.467 245 A N 0.000 122.785 122.820 -0.058 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 245 A CB 0.000 19.011 19.000 0.018 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486