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 3e1k_1_E DATA FIRST_RESID 14 DATA SEQUENCE SSRPIRVGFV GLTSGKSWVA KTHFLAIQQL SSQFQIVALY NPTLKSSLQT DATA SEQUENCE IEQLQLKHAT GFDSLESFAQ YKDIDMIVVS VKVPEHYEVV KNILEHSSQN DATA SEQUENCE LNLRYLYVEW ALAASVQQAE ELYSISQQRA NLQTIICLQG RKSPYIVRAK DATA SEQUENCE ELISEGCIGD INSIEISGNG GWYGYERPMR SPEYLYDIES GVNLISNSFG DATA SEQUENCE HTIDVLQYIT GSYFQKINAM ISNNIPTQFL LDENGKRTKE TISKTCPDHL DATA SEQUENCE LFQGILENGK VPVSCSFKGG TPVKKLTKNL VIDIHGTKGD LKIEGDAGFV DATA SEQUENCE EISNLVLYFY GIKNGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEE DATA SEQUENCE QTMEVFHLRN YNSVVGNILR IYESIADYHF LXXXXXXXXX XXXXXXXXXK DATA SEQUENCE FDKQGFRFEG FPTFKDAIIL HRLIDAVFRS DKEEKTLDVS KIMI 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.592 174.600 -0.014 0.000 1.055 14 S CA 0.000 58.211 58.200 0.019 0.000 1.107 14 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 15 S N 3.411 118.966 115.700 -0.242 0.000 3.517 15 S HA 0.548 5.018 4.470 -0.000 0.000 0.284 15 S C -0.245 174.179 174.600 -0.294 0.000 1.260 15 S CA -0.331 57.502 58.200 -0.612 0.000 0.975 15 S CB -1.016 61.927 63.200 -0.428 0.000 1.540 15 S HN 0.682 nan 8.310 nan 0.000 0.506 16 R N 2.283 122.767 120.500 -0.026 0.000 2.979 16 R HA 0.246 4.586 4.340 -0.000 0.000 0.245 16 R C -3.558 172.937 176.300 0.324 0.000 1.104 16 R CA -1.472 54.697 56.100 0.116 0.000 1.056 16 R CB -0.431 29.888 30.300 0.031 0.000 1.265 16 R HN 0.128 nan 8.270 nan 0.000 0.470 17 P HA -0.161 nan 4.420 nan 0.000 0.268 17 P C -0.007 177.248 177.300 -0.076 0.000 1.140 17 P CA 0.531 63.672 63.100 0.068 0.000 0.751 17 P CB 0.312 32.013 31.700 0.002 0.000 0.740 18 I N 3.729 124.072 120.570 -0.377 0.000 2.441 18 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 18 I C 1.197 177.203 176.117 -0.185 0.000 1.049 18 I CA -0.183 60.836 61.300 -0.468 0.000 1.381 18 I CB 0.434 37.894 38.000 -0.901 0.000 1.409 18 I HN 0.250 nan 8.210 nan 0.000 0.523 19 R N 5.812 126.246 120.500 -0.110 0.000 2.265 19 R HA 0.546 4.886 4.340 -0.000 0.000 0.328 19 R C -0.845 175.446 176.300 -0.015 0.000 0.969 19 R CA -0.742 55.338 56.100 -0.035 0.000 0.832 19 R CB 1.227 31.475 30.300 -0.087 0.000 1.139 19 R HN 0.324 nan 8.270 nan 0.000 0.457 20 V N 1.431 121.385 119.914 0.067 0.000 2.686 20 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 20 V C 0.929 177.025 176.094 0.002 0.000 1.057 20 V CA -0.729 61.576 62.300 0.008 0.000 1.012 20 V CB 1.474 33.320 31.823 0.039 0.000 1.006 20 V HN 0.925 nan 8.190 nan 0.000 0.477 21 G N 1.877 110.637 108.800 -0.067 0.000 2.416 21 G HA2 0.682 4.642 3.960 -0.000 0.000 0.329 21 G HA3 0.682 4.642 3.960 -0.000 0.000 0.329 21 G C -1.514 173.488 174.900 0.169 0.000 1.173 21 G CA -0.420 44.737 45.100 0.095 0.000 0.929 21 G HN 0.469 nan 8.290 nan 0.000 0.475 22 F N 1.318 121.545 119.950 0.462 0.000 2.507 22 F HA 0.484 5.011 4.527 -0.000 0.000 0.325 22 F C -0.056 175.817 175.800 0.121 0.000 1.116 22 F CA -0.746 57.408 58.000 0.258 0.000 0.930 22 F CB 2.728 41.823 39.000 0.158 0.000 1.146 22 F HN 0.223 nan 8.300 nan 0.000 0.447 23 V N 3.203 123.303 119.914 0.310 0.000 2.384 23 V HA 0.619 4.739 4.120 -0.000 0.000 0.287 23 V C 0.388 176.601 176.094 0.199 0.000 1.020 23 V CA -0.040 62.322 62.300 0.103 0.000 0.850 23 V CB 0.952 32.750 31.823 -0.041 0.000 0.987 23 V HN 1.009 nan 8.190 nan 0.000 0.436 24 G N 4.532 113.425 108.800 0.155 0.000 2.148 24 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.203 24 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.203 24 G C -0.243 174.672 174.900 0.025 0.000 0.993 24 G CA -0.169 44.994 45.100 0.105 0.000 0.661 24 G HN 0.653 nan 8.290 nan 0.000 0.518 25 L N 2.478 123.704 121.223 0.005 0.000 2.356 25 L HA 0.542 4.882 4.340 -0.000 0.000 0.282 25 L C 1.759 178.587 176.870 -0.070 0.000 1.132 25 L CA 0.718 55.497 54.840 -0.101 0.000 0.923 25 L CB 0.417 42.371 42.059 -0.176 0.000 1.278 25 L HN 0.161 nan 8.230 nan 0.000 0.436 26 T N 0.870 115.386 114.554 -0.063 0.000 2.639 26 T HA 0.002 4.352 4.350 -0.000 0.000 0.261 26 T C 0.641 175.296 174.700 -0.076 0.000 1.053 26 T CA 1.414 63.484 62.100 -0.051 0.000 1.158 26 T CB 0.068 68.922 68.868 -0.024 0.000 0.863 26 T HN 0.755 nan 8.240 nan 0.000 0.413 27 S N -1.709 113.932 115.700 -0.099 0.000 2.714 27 S HA 0.494 4.964 4.470 -0.000 0.000 0.280 27 S C 1.157 175.658 174.600 -0.164 0.000 1.200 27 S CA -0.244 57.885 58.200 -0.118 0.000 0.900 27 S CB 0.846 63.996 63.200 -0.084 0.000 1.235 27 S HN 0.248 nan 8.310 nan 0.000 0.512 28 G N -0.104 108.595 108.800 -0.168 0.000 2.625 28 G HA2 0.128 4.088 3.960 -0.000 0.000 0.214 28 G HA3 0.128 4.088 3.960 -0.000 0.000 0.214 28 G C 0.367 175.175 174.900 -0.152 0.000 1.132 28 G CA 0.263 45.236 45.100 -0.211 0.000 0.782 28 G HN 0.569 nan 8.290 nan 0.000 0.538 29 K N 0.750 121.088 120.400 -0.104 0.000 3.239 29 K HA 0.206 4.526 4.320 -0.000 0.000 0.204 29 K C -0.257 176.324 176.600 -0.032 0.000 1.126 29 K CA -0.242 56.007 56.287 -0.062 0.000 0.948 29 K CB 1.044 33.520 32.500 -0.040 0.000 0.818 29 K HN 0.241 nan 8.250 nan 0.000 0.480 30 S N -1.180 114.491 115.700 -0.049 0.000 2.593 30 S HA 0.208 4.678 4.470 -0.000 0.000 0.297 30 S C 1.045 175.677 174.600 0.054 0.000 1.112 30 S CA -1.065 57.142 58.200 0.010 0.000 1.043 30 S CB 1.095 64.277 63.200 -0.029 0.000 1.054 30 S HN 0.547 nan 8.310 nan 0.000 0.516 31 W N 2.107 123.381 121.300 -0.043 0.000 2.283 31 W HA -0.300 4.360 4.660 -0.000 0.000 0.335 31 W C 1.173 177.696 176.519 0.006 0.000 1.313 31 W CA 2.425 59.762 57.345 -0.013 0.000 1.263 31 W CB -0.824 28.637 29.460 0.002 0.000 1.141 31 W HN 0.565 nan 8.180 nan 0.000 0.468 32 V N 1.556 121.322 119.914 -0.246 0.000 2.594 32 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 32 V C 2.639 178.537 176.094 -0.327 0.000 1.069 32 V CA 2.029 64.094 62.300 -0.391 0.000 1.082 32 V CB -1.936 29.732 31.823 -0.259 0.000 0.680 32 V HN 0.410 nan 8.190 nan 0.000 0.469 33 A N 0.807 123.474 122.820 -0.255 0.000 1.898 33 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 33 A C 2.116 179.623 177.584 -0.128 0.000 1.181 33 A CA 1.589 53.493 52.037 -0.221 0.000 0.620 33 A CB -0.334 18.523 19.000 -0.239 0.000 0.819 33 A HN 0.610 nan 8.150 nan 0.000 0.442 34 K N -0.249 120.024 120.400 -0.210 0.000 2.476 34 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 34 K C 1.047 177.432 176.600 -0.359 0.000 1.025 34 K CA 0.926 57.090 56.287 -0.206 0.000 1.138 34 K CB 0.080 32.473 32.500 -0.178 0.000 0.860 34 K HN 0.707 nan 8.250 nan 0.000 0.515 35 T N -3.932 110.362 114.554 -0.434 0.000 3.482 35 T HA 0.027 4.377 4.350 -0.000 0.000 0.195 35 T C 1.515 176.046 174.700 -0.283 0.000 0.940 35 T CA -0.401 61.418 62.100 -0.468 0.000 1.044 35 T CB -0.357 67.987 68.868 -0.873 0.000 1.209 35 T HN 0.042 nan 8.240 nan 0.000 0.318 36 H N 0.488 119.357 119.070 -0.335 0.000 2.287 36 H HA -0.088 4.468 4.556 -0.000 0.000 0.292 36 H C 2.087 177.267 175.328 -0.248 0.000 1.068 36 H CA 2.233 58.140 56.048 -0.236 0.000 1.192 36 H CB -0.634 29.102 29.762 -0.043 0.000 1.360 36 H HN 0.303 nan 8.280 nan 0.000 0.516 37 F N 1.536 121.364 119.950 -0.205 0.000 2.065 37 F HA -0.374 4.153 4.527 -0.000 0.000 0.286 37 F C 2.429 178.119 175.800 -0.182 0.000 1.072 37 F CA 1.983 59.870 58.000 -0.190 0.000 1.288 37 F CB -0.842 38.045 39.000 -0.188 0.000 0.963 37 F HN 0.008 nan 8.300 nan 0.000 0.496 38 L N -0.497 120.569 121.223 -0.261 0.000 2.005 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 38 L C 2.856 179.520 176.870 -0.345 0.000 1.072 38 L CA 1.306 55.950 54.840 -0.327 0.000 0.744 38 L CB -1.425 40.508 42.059 -0.211 0.000 0.895 38 L HN 0.238 nan 8.230 nan 0.000 0.433 39 A N 0.393 122.987 122.820 -0.376 0.000 1.940 39 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 39 A C 2.216 179.471 177.584 -0.548 0.000 1.190 39 A CA 2.093 53.838 52.037 -0.486 0.000 0.647 39 A CB -0.898 17.677 19.000 -0.707 0.000 0.821 39 A HN 0.454 nan 8.150 nan 0.000 0.457 40 I N -1.300 118.940 120.570 -0.550 0.000 3.059 40 I HA -0.150 4.020 4.170 -0.000 0.000 0.270 40 I C 2.467 178.441 176.117 -0.237 0.000 1.238 40 I CA 0.754 61.821 61.300 -0.389 0.000 1.478 40 I CB -0.414 37.435 38.000 -0.250 0.000 1.097 40 I HN 0.476 nan 8.210 nan 0.000 0.455 41 Q N 0.455 120.053 119.800 -0.336 0.000 2.311 41 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 41 Q C 1.801 177.702 176.000 -0.164 0.000 0.954 41 Q CA 0.931 56.551 55.803 -0.305 0.000 0.885 41 Q CB 0.255 28.718 28.738 -0.458 0.000 0.963 41 Q HN 0.575 nan 8.270 nan 0.000 0.471 42 Q N -0.592 119.120 119.800 -0.146 0.000 2.402 42 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 42 Q C 0.778 176.773 176.000 -0.008 0.000 0.919 42 Q CA 0.278 56.038 55.803 -0.072 0.000 0.923 42 Q CB 0.716 29.407 28.738 -0.078 0.000 1.048 42 Q HN 0.259 nan 8.270 nan 0.000 0.515 43 L N 0.695 121.920 121.223 0.003 0.000 3.062 43 L HA 0.188 4.528 4.340 -0.000 0.000 0.255 43 L C 1.364 178.344 176.870 0.183 0.000 1.274 43 L CA -0.073 54.856 54.840 0.149 0.000 1.047 43 L CB 0.158 42.370 42.059 0.256 0.000 1.402 43 L HN 0.162 nan 8.230 nan 0.000 0.550 44 S N -1.298 114.452 115.700 0.083 0.000 2.419 44 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 44 S C 1.993 176.666 174.600 0.121 0.000 1.019 44 S CA 1.524 59.779 58.200 0.092 0.000 0.982 44 S CB -0.319 62.907 63.200 0.043 0.000 0.789 44 S HN 0.510 nan 8.310 nan 0.000 0.490 45 S N 2.601 118.374 115.700 0.121 0.000 2.399 45 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 45 S C 2.004 176.709 174.600 0.175 0.000 1.022 45 S CA 1.334 59.608 58.200 0.123 0.000 0.983 45 S CB -0.380 62.885 63.200 0.108 0.000 0.803 45 S HN 0.870 nan 8.310 nan 0.000 0.480 46 Q N -0.977 118.942 119.800 0.198 0.000 2.353 46 Q HA 0.346 4.686 4.340 -0.000 0.000 0.240 46 Q C -0.613 175.188 176.000 -0.332 0.000 0.868 46 Q CA 0.169 56.030 55.803 0.096 0.000 0.944 46 Q CB 0.456 29.244 28.738 0.084 0.000 1.104 46 Q HN 0.478 nan 8.270 nan 0.000 0.531 47 F N 1.139 121.113 119.950 0.039 0.000 2.556 47 F HA 0.467 4.994 4.527 -0.000 0.000 0.314 47 F C -0.392 175.424 175.800 0.026 0.000 1.106 47 F CA -0.820 57.183 58.000 0.004 0.000 0.911 47 F CB 2.505 41.512 39.000 0.012 0.000 1.190 47 F HN -0.173 nan 8.300 nan 0.000 0.448 48 Q N 2.395 122.308 119.800 0.189 0.000 2.356 48 Q HA 0.686 5.026 4.340 -0.000 0.000 0.270 48 Q C -1.486 174.631 176.000 0.196 0.000 1.058 48 Q CA -0.783 55.112 55.803 0.154 0.000 0.802 48 Q CB 2.252 30.992 28.738 0.004 0.000 1.303 48 Q HN 0.610 nan 8.270 nan 0.000 0.444 49 I N 3.343 124.066 120.570 0.254 0.000 2.304 49 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 49 I C 0.295 176.579 176.117 0.278 0.000 1.018 49 I CA -0.114 61.363 61.300 0.295 0.000 1.260 49 I CB 1.395 39.620 38.000 0.375 0.000 1.390 49 I HN 0.511 nan 8.210 nan 0.000 0.475 50 V N 5.232 125.288 119.914 0.236 0.000 3.635 50 V HA 0.485 4.605 4.120 -0.000 0.000 0.266 50 V C 0.586 176.909 176.094 0.383 0.000 1.316 50 V CA 0.551 62.987 62.300 0.226 0.000 1.060 50 V CB 0.524 32.366 31.823 0.032 0.000 0.820 50 V HN 0.832 nan 8.190 nan 0.000 0.447 51 A N 0.108 123.178 122.820 0.417 0.000 2.566 51 A HA 0.757 5.077 4.320 -0.000 0.000 0.297 51 A C -1.980 175.990 177.584 0.644 0.000 1.059 51 A CA -0.296 52.123 52.037 0.635 0.000 0.691 51 A CB 1.725 21.119 19.000 0.657 0.000 1.282 51 A HN 0.063 nan 8.150 nan 0.000 0.401 52 L N 1.869 123.481 121.223 0.647 0.000 2.349 52 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 52 L C -0.764 176.332 176.870 0.377 0.000 0.996 52 L CA -0.313 54.806 54.840 0.464 0.000 0.825 52 L CB 1.461 43.684 42.059 0.272 0.000 1.243 52 L HN 0.743 nan 8.230 nan 0.000 0.412 53 Y N 5.255 125.496 120.300 -0.098 0.000 2.310 53 Y HA 0.607 5.157 4.550 -0.000 0.000 0.326 53 Y C -0.366 175.461 175.900 -0.121 0.000 1.151 53 Y CA -0.104 57.819 58.100 -0.296 0.000 1.195 53 Y CB 0.853 38.742 38.460 -0.951 0.000 1.210 53 Y HN 0.609 nan 8.280 nan 0.000 0.483 54 N N 5.990 124.063 118.700 -1.045 0.000 2.815 54 N HA 0.115 4.855 4.740 -0.000 0.000 0.253 54 N C -2.576 172.338 175.510 -0.994 0.000 1.202 54 N CA -1.128 51.443 53.050 -0.799 0.000 0.925 54 N CB 2.602 40.917 38.487 -0.286 0.000 1.622 54 N HN 0.342 nan 8.380 nan 0.000 0.497 55 P HA -0.074 nan 4.420 nan 0.000 0.225 55 P C 0.123 177.322 177.300 -0.167 0.000 1.148 55 P CA 1.293 64.233 63.100 -0.267 0.000 0.779 55 P CB -0.009 31.648 31.700 -0.072 0.000 0.780 56 T N -3.468 110.985 114.554 -0.169 0.000 2.848 56 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 56 T C 0.896 175.523 174.700 -0.122 0.000 0.995 56 T CA -0.811 61.224 62.100 -0.110 0.000 0.970 56 T CB 1.593 70.410 68.868 -0.084 0.000 0.976 56 T HN -0.206 nan 8.240 nan 0.000 0.441 57 L N 1.774 122.938 121.223 -0.099 0.000 2.083 57 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 57 L C 2.976 179.798 176.870 -0.080 0.000 1.083 57 L CA 1.198 55.981 54.840 -0.095 0.000 0.752 57 L CB -0.268 41.740 42.059 -0.084 0.000 0.899 57 L HN 0.792 nan 8.230 nan 0.000 0.433 58 K N 0.124 120.483 120.400 -0.069 0.000 2.097 58 K HA -0.280 4.040 4.320 -0.000 0.000 0.214 58 K C 2.010 178.575 176.600 -0.059 0.000 1.052 58 K CA 2.415 58.668 56.287 -0.057 0.000 0.932 58 K CB -0.219 32.250 32.500 -0.052 0.000 0.716 58 K HN 0.446 nan 8.250 nan 0.000 0.455 59 S N 0.107 115.766 115.700 -0.069 0.000 2.402 59 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 59 S C 2.139 176.698 174.600 -0.069 0.000 1.021 59 S CA 1.336 59.493 58.200 -0.071 0.000 0.974 59 S CB -0.120 63.032 63.200 -0.080 0.000 0.800 59 S HN 0.266 nan 8.310 nan 0.000 0.484 60 S N 2.501 118.159 115.700 -0.069 0.000 2.338 60 S HA 0.036 4.506 4.470 -0.000 0.000 0.218 60 S C 1.785 176.368 174.600 -0.029 0.000 1.032 60 S CA 0.928 59.106 58.200 -0.037 0.000 0.999 60 S CB -0.638 62.553 63.200 -0.015 0.000 0.905 60 S HN 0.226 nan 8.310 nan 0.000 0.439 61 L N 1.870 123.070 121.223 -0.037 0.000 2.051 61 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 61 L C 2.601 179.449 176.870 -0.037 0.000 1.076 61 L CA 1.709 56.529 54.840 -0.034 0.000 0.758 61 L CB -0.982 41.052 42.059 -0.042 0.000 0.890 61 L HN 0.352 nan 8.230 nan 0.000 0.433 62 Q N -1.194 118.578 119.800 -0.046 0.000 1.917 62 Q HA -0.223 4.117 4.340 -0.000 0.000 0.205 62 Q C 2.047 178.009 176.000 -0.063 0.000 0.988 62 Q CA 2.684 58.456 55.803 -0.051 0.000 0.851 62 Q CB -0.236 28.469 28.738 -0.055 0.000 0.916 62 Q HN 0.519 nan 8.270 nan 0.000 0.424 63 T N 1.391 115.899 114.554 -0.077 0.000 2.572 63 T HA -0.297 4.053 4.350 -0.000 0.000 0.258 63 T C 1.764 176.402 174.700 -0.103 0.000 1.154 63 T CA 2.115 64.149 62.100 -0.111 0.000 1.157 63 T CB -0.712 68.095 68.868 -0.102 0.000 0.856 63 T HN 0.226 nan 8.240 nan 0.000 0.443 64 I N 1.562 122.100 120.570 -0.053 0.000 2.068 64 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 64 I C 2.711 178.807 176.117 -0.035 0.000 1.046 64 I CA 2.231 63.516 61.300 -0.025 0.000 1.306 64 I CB -0.553 37.453 38.000 0.009 0.000 1.023 64 I HN 0.449 nan 8.210 nan 0.000 0.399 65 E N 0.649 120.828 120.200 -0.035 0.000 2.097 65 E HA -0.319 4.031 4.350 -0.000 0.000 0.196 65 E C 2.081 178.657 176.600 -0.039 0.000 1.000 65 E CA 1.920 58.301 56.400 -0.031 0.000 0.804 65 E CB -0.509 29.173 29.700 -0.029 0.000 0.740 65 E HN 0.541 nan 8.360 nan 0.000 0.454 66 Q N -0.392 119.370 119.800 -0.063 0.000 2.061 66 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 66 Q C 1.966 177.906 176.000 -0.099 0.000 0.984 66 Q CA 1.922 57.677 55.803 -0.081 0.000 0.846 66 Q CB -0.031 28.642 28.738 -0.109 0.000 0.902 66 Q HN 0.434 nan 8.270 nan 0.000 0.421 67 L N -0.354 120.781 121.223 -0.147 0.000 2.640 67 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 67 L C -0.109 176.774 176.870 0.023 0.000 1.123 67 L CA -0.257 54.472 54.840 -0.185 0.000 0.900 67 L CB 0.439 42.148 42.059 -0.583 0.000 1.146 67 L HN 0.109 nan 8.230 nan 0.000 0.484 68 Q N 0.903 120.710 119.800 0.011 0.000 2.463 68 Q HA -0.164 4.176 4.340 -0.000 0.000 0.299 68 Q C -0.351 175.690 176.000 0.069 0.000 1.353 68 Q CA 0.721 56.547 55.803 0.038 0.000 0.828 68 Q CB -1.957 26.813 28.738 0.053 0.000 1.157 68 Q HN 0.467 nan 8.270 nan 0.000 0.436 69 L N 0.684 121.948 121.223 0.069 0.000 2.454 69 L HA 0.048 4.388 4.340 -0.000 0.000 0.284 69 L C 1.706 178.612 176.870 0.059 0.000 1.139 69 L CA 0.129 55.040 54.840 0.118 0.000 0.911 69 L CB 0.260 42.400 42.059 0.136 0.000 1.262 69 L HN 0.060 nan 8.230 nan 0.000 0.453 70 K N 0.711 121.097 120.400 -0.022 0.000 2.097 70 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 70 K C 1.420 177.904 176.600 -0.194 0.000 1.050 70 K CA 1.183 57.362 56.287 -0.180 0.000 0.938 70 K CB 0.128 32.413 32.500 -0.359 0.000 0.718 70 K HN 0.572 nan 8.250 nan 0.000 0.442 71 H N -1.157 117.981 119.070 0.113 0.000 2.517 71 H HA 0.294 4.850 4.556 -0.000 0.000 0.282 71 H C -0.204 175.216 175.328 0.153 0.000 1.023 71 H CA 0.115 56.234 56.048 0.118 0.000 1.169 71 H CB 0.263 30.090 29.762 0.109 0.000 1.454 71 H HN 0.087 nan 8.280 nan 0.000 0.556 72 A N 1.025 123.987 122.820 0.236 0.000 2.304 72 A HA 0.521 4.841 4.320 -0.000 0.000 0.301 72 A C 0.192 177.913 177.584 0.228 0.000 1.132 72 A CA -0.201 51.992 52.037 0.261 0.000 0.819 72 A CB 0.857 20.003 19.000 0.244 0.000 1.094 72 A HN 0.137 nan 8.150 nan 0.000 0.492 73 T N 0.396 115.138 114.554 0.313 0.000 2.907 73 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 73 T C 0.070 174.885 174.700 0.193 0.000 1.043 73 T CA 0.009 62.216 62.100 0.179 0.000 1.003 73 T CB 1.878 70.841 68.868 0.159 0.000 1.084 73 T HN 1.078 nan 8.240 nan 0.000 0.483 74 G N 1.493 110.240 108.800 -0.089 0.000 2.544 74 G HA2 0.648 4.608 3.960 -0.000 0.000 0.313 74 G HA3 0.648 4.608 3.960 -0.000 0.000 0.313 74 G C -1.207 173.549 174.900 -0.240 0.000 1.316 74 G CA -0.506 44.590 45.100 -0.006 0.000 0.944 74 G HN 0.443 nan 8.290 nan 0.000 0.489 75 F N 0.945 120.937 119.950 0.070 0.000 2.425 75 F HA 0.448 4.975 4.527 -0.000 0.000 0.331 75 F C 0.844 176.595 175.800 -0.081 0.000 1.085 75 F CA -1.368 56.677 58.000 0.074 0.000 1.028 75 F CB 2.049 41.235 39.000 0.311 0.000 1.177 75 F HN 0.371 nan 8.300 nan 0.000 0.487 76 D N -0.369 120.122 120.400 0.153 0.000 2.463 76 D HA 0.066 4.706 4.640 -0.000 0.000 0.237 76 D C 0.222 176.633 176.300 0.185 0.000 1.013 76 D CA 0.829 54.850 54.000 0.035 0.000 0.910 76 D CB 0.635 41.444 40.800 0.016 0.000 1.080 76 D HN 0.343 nan 8.370 nan 0.000 0.498 77 S N -0.178 115.707 115.700 0.307 0.000 2.537 77 S HA 0.344 4.814 4.470 -0.000 0.000 0.301 77 S C 0.834 175.669 174.600 0.392 0.000 1.092 77 S CA -0.596 57.784 58.200 0.301 0.000 1.048 77 S CB 1.620 64.913 63.200 0.156 0.000 1.053 77 S HN 0.018 nan 8.310 nan 0.000 0.501 78 L N 3.319 124.646 121.223 0.173 0.000 2.023 78 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 78 L C 2.319 179.241 176.870 0.087 0.000 1.073 78 L CA 1.673 56.488 54.840 -0.042 0.000 0.745 78 L CB -0.415 41.510 42.059 -0.223 0.000 0.900 78 L HN 0.770 nan 8.230 nan 0.000 0.435 79 E N -0.880 119.295 120.200 -0.042 0.000 2.065 79 E HA -0.305 4.045 4.350 -0.000 0.000 0.201 79 E C 2.251 178.856 176.600 0.008 0.000 1.016 79 E CA 1.761 58.054 56.400 -0.179 0.000 0.818 79 E CB -0.374 29.121 29.700 -0.342 0.000 0.749 79 E HN 0.422 nan 8.360 nan 0.000 0.453 80 S N 0.242 116.005 115.700 0.106 0.000 2.369 80 S HA -0.214 4.255 4.470 -0.000 0.000 0.225 80 S C 1.585 176.305 174.600 0.200 0.000 1.043 80 S CA 1.459 59.799 58.200 0.233 0.000 1.074 80 S CB -0.446 62.989 63.200 0.391 0.000 0.962 80 S HN 0.249 nan 8.310 nan 0.000 0.433 81 F N 2.153 122.076 119.950 -0.044 0.000 2.011 81 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 81 F C 2.427 178.083 175.800 -0.240 0.000 1.144 81 F CA 1.466 59.218 58.000 -0.413 0.000 1.185 81 F CB -1.193 37.692 39.000 -0.192 0.000 0.961 81 F HN 0.210 nan 8.300 nan 0.000 0.485 82 A N -0.552 122.267 122.820 -0.003 0.000 2.171 82 A HA -0.317 4.003 4.320 -0.000 0.000 0.223 82 A C 1.999 179.550 177.584 -0.056 0.000 1.166 82 A CA 2.350 54.371 52.037 -0.027 0.000 0.668 82 A CB -0.820 18.247 19.000 0.113 0.000 0.807 82 A HN 0.749 nan 8.150 nan 0.000 0.475 83 Q N -2.557 117.218 119.800 -0.042 0.000 2.304 83 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 83 Q C 0.047 176.081 176.000 0.056 0.000 0.936 83 Q CA -0.195 55.618 55.803 0.016 0.000 0.878 83 Q CB 0.002 28.771 28.738 0.051 0.000 0.983 83 Q HN 0.596 nan 8.270 nan 0.000 0.516 84 Y N 3.865 124.088 120.300 -0.128 0.000 2.725 84 Y HA -0.201 4.349 4.550 -0.000 0.000 0.408 84 Y C 0.655 176.501 175.900 -0.089 0.000 1.367 84 Y CA 0.299 58.351 58.100 -0.079 0.000 1.794 84 Y CB -0.373 37.943 38.460 -0.240 0.000 1.220 84 Y HN 0.046 nan 8.280 nan 0.000 0.477 85 K N 2.316 122.798 120.400 0.135 0.000 2.585 85 K HA -0.151 4.169 4.320 -0.000 0.000 0.194 85 K C 0.571 177.114 176.600 -0.094 0.000 1.037 85 K CA 1.068 57.362 56.287 0.012 0.000 0.964 85 K CB 0.143 32.667 32.500 0.040 0.000 0.787 85 K HN 0.509 nan 8.250 nan 0.000 0.488 86 D N 0.525 120.764 120.400 -0.268 0.000 2.328 86 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 86 D C -0.311 175.711 176.300 -0.464 0.000 1.066 86 D CA 0.455 54.174 54.000 -0.469 0.000 0.861 86 D CB 0.173 40.424 40.800 -0.914 0.000 0.912 86 D HN 0.115 nan 8.370 nan 0.000 0.521 87 I N 0.721 121.080 120.570 -0.352 0.000 2.390 87 I HA 0.120 4.290 4.170 -0.000 0.000 0.283 87 I C 0.399 176.427 176.117 -0.148 0.000 1.016 87 I CA -0.498 60.638 61.300 -0.272 0.000 1.151 87 I CB 1.903 39.714 38.000 -0.316 0.000 1.293 87 I HN -0.274 nan 8.210 nan 0.000 0.458 88 D N 5.303 125.646 120.400 -0.095 0.000 2.162 88 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 88 D C 0.456 176.789 176.300 0.055 0.000 0.967 88 D CA 1.434 55.430 54.000 -0.008 0.000 0.840 88 D CB 0.215 41.014 40.800 -0.003 0.000 0.972 88 D HN 0.506 nan 8.370 nan 0.000 0.482 89 M N -0.671 118.930 119.600 0.000 0.000 2.378 89 M HA 0.426 4.906 4.480 -0.000 0.000 0.289 89 M C -1.887 174.387 176.300 -0.043 0.000 1.136 89 M CA -0.508 54.815 55.300 0.038 0.000 0.917 89 M CB 2.675 35.330 32.600 0.091 0.000 1.669 89 M HN -0.312 nan 8.290 nan 0.000 0.461 90 I N 4.235 124.788 120.570 -0.028 0.000 2.321 90 I HA 0.528 4.698 4.170 -0.000 0.000 0.291 90 I C -0.880 175.208 176.117 -0.048 0.000 0.998 90 I CA -1.145 60.133 61.300 -0.037 0.000 1.227 90 I CB 1.766 39.785 38.000 0.032 0.000 1.368 90 I HN 0.580 nan 8.210 nan 0.000 0.466 91 V N 7.298 127.071 119.914 -0.235 0.000 2.384 91 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 91 V C 0.016 176.105 176.094 -0.008 0.000 1.020 91 V CA -0.715 61.462 62.300 -0.204 0.000 0.850 91 V CB 1.780 33.302 31.823 -0.502 0.000 0.987 91 V HN 0.390 nan 8.190 nan 0.000 0.436 92 V N 4.069 124.043 119.914 0.099 0.000 2.294 92 V HA 0.477 4.597 4.120 -0.000 0.000 0.272 92 V C 0.349 176.549 176.094 0.176 0.000 1.027 92 V CA -0.032 62.342 62.300 0.124 0.000 0.823 92 V CB 1.287 33.150 31.823 0.066 0.000 1.030 92 V HN 0.915 nan 8.190 nan 0.000 0.457 93 S N 5.756 121.573 115.700 0.195 0.000 2.539 93 S HA 0.743 5.213 4.470 -0.000 0.000 0.235 93 S C -0.779 173.940 174.600 0.197 0.000 1.326 93 S CA -0.342 57.994 58.200 0.226 0.000 1.183 93 S CB 0.929 64.225 63.200 0.159 0.000 1.073 93 S HN 1.039 nan 8.310 nan 0.000 0.480 94 V N 1.145 121.186 119.914 0.213 0.000 3.206 94 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 94 V C -0.630 175.451 176.094 -0.021 0.000 1.257 94 V CA -1.599 60.763 62.300 0.103 0.000 1.057 94 V CB 1.119 32.999 31.823 0.094 0.000 1.075 94 V HN 0.681 nan 8.190 nan 0.000 0.443 95 K N 0.680 121.007 120.400 -0.121 0.000 2.586 95 K HA 0.106 4.426 4.320 -0.000 0.000 0.280 95 K C 0.751 177.073 176.600 -0.465 0.000 0.972 95 K CA 0.504 56.624 56.287 -0.279 0.000 1.040 95 K CB 0.803 33.065 32.500 -0.398 0.000 0.870 95 K HN 0.570 nan 8.250 nan 0.000 0.497 96 V N 4.142 123.699 119.914 -0.595 0.000 3.444 96 V HA -0.075 4.045 4.120 -0.000 0.000 0.271 96 V C -1.469 174.471 176.094 -0.256 0.000 1.188 96 V CA 1.057 62.907 62.300 -0.751 0.000 1.168 96 V CB -0.623 30.902 31.823 -0.496 0.000 0.810 96 V HN 0.709 nan 8.190 nan 0.000 0.500 97 P HA 0.027 nan 4.420 nan 0.000 0.226 97 P C 1.324 178.603 177.300 -0.035 0.000 1.160 97 P CA 0.623 63.661 63.100 -0.104 0.000 0.837 97 P CB 0.255 31.859 31.700 -0.161 0.000 0.860 98 E N -1.995 118.169 120.200 -0.059 0.000 2.476 98 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 98 E C 1.391 178.055 176.600 0.106 0.000 1.064 98 E CA -0.006 56.398 56.400 0.007 0.000 0.866 98 E CB -0.333 29.348 29.700 -0.031 0.000 0.952 98 E HN 0.424 nan 8.360 nan 0.000 0.492 99 H N -1.319 117.740 119.070 -0.018 0.000 2.326 99 H HA -0.160 4.396 4.556 -0.000 0.000 0.301 99 H C 1.634 176.968 175.328 0.010 0.000 1.081 99 H CA 1.158 57.197 56.048 -0.015 0.000 1.334 99 H CB 0.207 29.948 29.762 -0.034 0.000 1.385 99 H HN 0.267 nan 8.280 nan 0.000 0.504 100 Y N 2.028 122.362 120.300 0.057 0.000 2.114 100 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 100 Y C 2.331 178.229 175.900 -0.003 0.000 1.143 100 Y CA 1.324 59.424 58.100 -0.000 0.000 1.135 100 Y CB -0.137 38.318 38.460 -0.008 0.000 0.980 100 Y HN 0.105 nan 8.280 nan 0.000 0.499 101 E N 0.193 120.386 120.200 -0.012 0.000 2.037 101 E HA -0.257 4.093 4.350 -0.000 0.000 0.214 101 E C 2.428 178.932 176.600 -0.161 0.000 1.041 101 E CA 1.845 58.194 56.400 -0.085 0.000 0.872 101 E CB -1.175 28.530 29.700 0.009 0.000 0.785 101 E HN 0.380 nan 8.360 nan 0.000 0.476 102 V N 1.212 121.069 119.914 -0.094 0.000 2.277 102 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 102 V C 2.614 178.640 176.094 -0.112 0.000 1.067 102 V CA 2.014 64.251 62.300 -0.105 0.000 1.047 102 V CB -0.730 31.054 31.823 -0.065 0.000 0.649 102 V HN 0.069 nan 8.190 nan 0.000 0.447 103 V N -0.371 119.469 119.914 -0.123 0.000 2.223 103 V HA -0.311 3.809 4.120 -0.000 0.000 0.244 103 V C 2.382 178.409 176.094 -0.113 0.000 1.045 103 V CA 2.486 64.728 62.300 -0.096 0.000 1.000 103 V CB -0.741 31.023 31.823 -0.098 0.000 0.635 103 V HN 0.578 nan 8.190 nan 0.000 0.445 104 K N 0.453 120.715 120.400 -0.230 0.000 2.015 104 K HA -0.308 4.012 4.320 -0.000 0.000 0.220 104 K C 1.960 178.457 176.600 -0.171 0.000 1.055 104 K CA 2.652 58.783 56.287 -0.260 0.000 0.951 104 K CB -0.494 31.704 32.500 -0.504 0.000 0.725 104 K HN 0.614 nan 8.250 nan 0.000 0.449 105 N N 0.302 118.917 118.700 -0.142 0.000 2.018 105 N HA -0.204 4.536 4.740 -0.000 0.000 0.196 105 N C 2.053 177.565 175.510 0.002 0.000 1.043 105 N CA 1.810 54.831 53.050 -0.048 0.000 0.856 105 N CB -0.405 38.128 38.487 0.077 0.000 1.042 105 N HN 0.177 nan 8.380 nan 0.000 0.423 106 I N 1.292 121.868 120.570 0.010 0.000 2.229 106 I HA -0.301 3.869 4.170 -0.000 0.000 0.250 106 I C 2.044 178.163 176.117 0.002 0.000 1.096 106 I CA 1.325 62.648 61.300 0.039 0.000 1.358 106 I CB -0.288 37.731 38.000 0.032 0.000 1.047 106 I HN 0.178 nan 8.210 nan 0.000 0.422 107 L N -0.154 121.042 121.223 -0.044 0.000 2.341 107 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 107 L C 2.136 178.948 176.870 -0.097 0.000 1.115 107 L CA 0.850 55.653 54.840 -0.061 0.000 0.820 107 L CB -0.259 41.767 42.059 -0.056 0.000 0.944 107 L HN 0.335 nan 8.230 nan 0.000 0.452 108 E N -2.234 117.863 120.200 -0.171 0.000 2.452 108 E HA -0.028 4.322 4.350 -0.000 0.000 0.197 108 E C 0.664 177.067 176.600 -0.329 0.000 1.022 108 E CA 0.283 56.528 56.400 -0.259 0.000 0.890 108 E CB 0.069 29.564 29.700 -0.341 0.000 0.918 108 E HN 0.531 nan 8.360 nan 0.000 0.496 109 H N 0.077 119.132 119.070 -0.024 0.000 2.486 109 H HA 0.240 4.796 4.556 -0.000 0.000 0.284 109 H C 0.419 175.736 175.328 -0.018 0.000 1.103 109 H CA 0.163 56.203 56.048 -0.014 0.000 1.089 109 H CB 0.808 30.567 29.762 -0.005 0.000 1.603 109 H HN 0.164 nan 8.280 nan 0.000 0.557 110 S N -1.894 113.835 115.700 0.048 0.000 2.787 110 S HA 0.020 4.490 4.470 -0.000 0.000 0.255 110 S C 1.523 176.118 174.600 -0.008 0.000 1.051 110 S CA -0.143 58.064 58.200 0.013 0.000 1.124 110 S CB 0.410 63.601 63.200 -0.014 0.000 1.104 110 S HN 0.170 nan 8.310 nan 0.000 0.623 111 S N 3.244 118.935 115.700 -0.014 0.000 2.402 111 S HA -0.300 4.170 4.470 -0.000 0.000 0.233 111 S C 2.098 176.690 174.600 -0.014 0.000 1.030 111 S CA 1.735 59.921 58.200 -0.024 0.000 1.003 111 S CB -0.607 62.574 63.200 -0.031 0.000 0.813 111 S HN 0.892 nan 8.310 nan 0.000 0.477 112 Q N 1.602 121.403 119.800 0.001 0.000 2.137 112 Q HA 0.032 4.372 4.340 -0.000 0.000 0.198 112 Q C 0.688 176.689 176.000 0.001 0.000 0.960 112 Q CA 0.724 56.531 55.803 0.006 0.000 0.847 112 Q CB -0.453 28.298 28.738 0.021 0.000 0.915 112 Q HN 0.394 nan 8.270 nan 0.000 0.448 113 N N 0.851 119.550 118.700 -0.002 0.000 2.468 113 N HA 0.043 4.783 4.740 -0.000 0.000 0.265 113 N C -0.433 175.062 175.510 -0.025 0.000 1.199 113 N CA 0.205 53.247 53.050 -0.012 0.000 0.928 113 N CB 0.869 39.341 38.487 -0.026 0.000 1.059 113 N HN 0.317 nan 8.380 nan 0.000 0.467 114 L N 2.719 123.928 121.223 -0.022 0.000 2.959 114 L HA 0.309 4.649 4.340 -0.000 0.000 0.259 114 L C 0.715 177.567 176.870 -0.030 0.000 1.185 114 L CA -0.143 54.680 54.840 -0.028 0.000 0.998 114 L CB 0.104 42.151 42.059 -0.020 0.000 1.337 114 L HN 0.456 nan 8.230 nan 0.000 0.555 115 N N 0.237 118.918 118.700 -0.031 0.000 2.439 115 N HA 0.038 4.778 4.740 -0.000 0.000 0.176 115 N C 0.744 176.235 175.510 -0.032 0.000 1.029 115 N CA 0.012 53.049 53.050 -0.023 0.000 0.886 115 N CB 0.044 38.512 38.487 -0.032 0.000 1.057 115 N HN 0.108 nan 8.380 nan 0.000 0.437 116 L N 1.781 122.973 121.223 -0.052 0.000 2.852 116 L HA -0.078 4.262 4.340 -0.000 0.000 0.281 116 L C 0.850 177.673 176.870 -0.078 0.000 1.110 116 L CA 0.486 55.293 54.840 -0.055 0.000 1.030 116 L CB 0.308 42.326 42.059 -0.068 0.000 1.405 116 L HN -0.043 nan 8.230 nan 0.000 0.464 117 R N 2.974 123.421 120.500 -0.087 0.000 2.369 117 R HA 0.323 4.663 4.340 -0.000 0.000 0.210 117 R C -0.989 174.918 176.300 -0.654 0.000 0.881 117 R CA 0.112 55.992 56.100 -0.367 0.000 1.031 117 R CB 0.530 30.564 30.300 -0.443 0.000 1.184 117 R HN 0.678 nan 8.270 nan 0.000 0.581 118 Y N -0.712 119.536 120.300 -0.087 0.000 2.457 118 Y HA 0.492 5.042 4.550 -0.000 0.000 0.343 118 Y C -1.136 174.704 175.900 -0.100 0.000 0.994 118 Y CA -1.414 56.621 58.100 -0.108 0.000 1.031 118 Y CB 1.761 40.144 38.460 -0.129 0.000 1.246 118 Y HN -0.248 nan 8.280 nan 0.000 0.449 119 L N 4.076 125.313 121.223 0.024 0.000 2.377 119 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 119 L C -1.619 175.295 176.870 0.072 0.000 0.991 119 L CA -0.596 54.258 54.840 0.025 0.000 0.851 119 L CB 0.628 42.662 42.059 -0.042 0.000 1.218 119 L HN 0.732 nan 8.230 nan 0.000 0.420 120 Y N 4.587 124.888 120.300 0.002 0.000 2.334 120 Y HA 0.761 5.311 4.550 -0.000 0.000 0.328 120 Y C -0.625 175.354 175.900 0.132 0.000 1.130 120 Y CA -0.420 57.704 58.100 0.039 0.000 1.163 120 Y CB 1.351 39.772 38.460 -0.066 0.000 1.207 120 Y HN 0.405 nan 8.280 nan 0.000 0.471 121 V N 3.924 124.164 119.914 0.544 0.000 3.216 121 V HA 0.287 4.407 4.120 -0.000 0.000 0.302 121 V C -1.196 175.118 176.094 0.367 0.000 1.286 121 V CA -1.296 61.211 62.300 0.346 0.000 1.048 121 V CB 2.251 34.121 31.823 0.078 0.000 1.081 121 V HN 0.744 nan 8.190 nan 0.000 0.442 122 E N 0.610 120.994 120.200 0.307 0.000 2.222 122 E HA 0.255 4.605 4.350 -0.000 0.000 0.267 122 E C -1.157 175.657 176.600 0.356 0.000 0.963 122 E CA -0.679 55.973 56.400 0.419 0.000 0.837 122 E CB 2.182 32.169 29.700 0.478 0.000 1.183 122 E HN 0.715 nan 8.360 nan 0.000 0.403 123 W N 1.558 122.998 121.300 0.233 0.000 2.251 123 W HA 0.243 4.903 4.660 -0.000 0.000 0.327 123 W C -0.593 176.057 176.519 0.219 0.000 1.361 123 W CA -0.364 57.060 57.345 0.132 0.000 1.234 123 W CB 0.577 29.981 29.460 -0.094 0.000 1.212 123 W HN 0.476 nan 8.180 nan 0.000 0.557 124 A N 6.361 128.691 122.820 -0.816 0.000 2.366 124 A HA 0.138 4.458 4.320 -0.000 0.000 0.272 124 A C 0.669 177.965 177.584 -0.481 0.000 1.135 124 A CA -0.530 50.522 52.037 -1.642 0.000 0.804 124 A CB 1.043 19.427 19.000 -1.028 0.000 1.064 124 A HN 0.882 nan 8.150 nan 0.000 0.499 125 L N 2.782 123.757 121.223 -0.412 0.000 2.010 125 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 125 L C 1.146 177.862 176.870 -0.256 0.000 1.077 125 L CA 2.994 57.614 54.840 -0.366 0.000 0.773 125 L CB -0.379 41.352 42.059 -0.546 0.000 0.892 125 L HN 0.923 nan 8.230 nan 0.000 0.436 126 A N -3.339 119.383 122.820 -0.163 0.000 2.524 126 A HA 0.754 5.074 4.320 -0.000 0.000 0.289 126 A C 0.435 178.082 177.584 0.105 0.000 1.248 126 A CA -0.115 51.937 52.037 0.026 0.000 0.712 126 A CB 0.488 19.467 19.000 -0.035 0.000 1.312 126 A HN 0.246 nan 8.150 nan 0.000 0.441 127 A N -0.504 122.361 122.820 0.074 0.000 2.267 127 A HA 0.536 4.856 4.320 -0.000 0.000 0.213 127 A C 0.837 178.425 177.584 0.007 0.000 1.192 127 A CA 1.207 53.255 52.037 0.017 0.000 0.851 127 A CB -0.547 18.440 19.000 -0.022 0.000 0.881 127 A HN 1.996 nan 8.150 nan 0.000 0.494 128 S N -2.320 113.408 115.700 0.046 0.000 2.556 128 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 128 S C 0.609 175.268 174.600 0.099 0.000 1.135 128 S CA 0.116 58.320 58.200 0.008 0.000 0.858 128 S CB 1.200 64.356 63.200 -0.073 0.000 1.114 128 S HN 0.702 nan 8.310 nan 0.000 0.468 129 V N 2.389 122.384 119.914 0.135 0.000 2.220 129 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 129 V C 2.315 178.437 176.094 0.047 0.000 1.049 129 V CA 2.935 65.362 62.300 0.213 0.000 1.003 129 V CB -1.278 30.654 31.823 0.181 0.000 0.634 129 V HN 1.020 nan 8.190 nan 0.000 0.444 130 Q N -0.163 119.638 119.800 0.002 0.000 2.028 130 Q HA -0.337 4.003 4.340 -0.000 0.000 0.213 130 Q C 2.330 178.278 176.000 -0.088 0.000 1.017 130 Q CA 2.952 58.730 55.803 -0.041 0.000 0.875 130 Q CB -0.663 28.033 28.738 -0.070 0.000 0.962 130 Q HN 0.713 nan 8.270 nan 0.000 0.413 131 Q N -0.439 119.260 119.800 -0.168 0.000 2.028 131 Q HA -0.345 3.995 4.340 -0.000 0.000 0.213 131 Q C 2.154 178.129 176.000 -0.041 0.000 1.017 131 Q CA 1.985 57.620 55.803 -0.281 0.000 0.875 131 Q CB -0.481 28.139 28.738 -0.196 0.000 0.962 131 Q HN 0.513 nan 8.270 nan 0.000 0.413 132 A N 0.559 123.333 122.820 -0.077 0.000 1.865 132 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 132 A C 1.897 179.459 177.584 -0.037 0.000 1.191 132 A CA 1.971 53.903 52.037 -0.176 0.000 0.623 132 A CB -0.785 17.858 19.000 -0.595 0.000 0.826 132 A HN 0.429 nan 8.150 nan 0.000 0.444 133 E N -0.211 119.988 120.200 -0.003 0.000 2.086 133 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 133 E C 1.966 178.634 176.600 0.114 0.000 1.027 133 E CA 2.043 58.491 56.400 0.080 0.000 0.830 133 E CB -0.280 29.451 29.700 0.052 0.000 0.751 133 E HN 0.745 nan 8.360 nan 0.000 0.456 134 E N -0.242 120.008 120.200 0.085 0.000 2.012 134 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 134 E C 2.228 178.916 176.600 0.147 0.000 1.007 134 E CA 1.510 57.977 56.400 0.111 0.000 0.816 134 E CB -0.314 29.481 29.700 0.159 0.000 0.762 134 E HN 0.285 nan 8.360 nan 0.000 0.451 135 L N 0.365 121.708 121.223 0.200 0.000 2.151 135 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 135 L C 2.657 179.684 176.870 0.261 0.000 1.084 135 L CA 1.443 56.388 54.840 0.175 0.000 0.764 135 L CB -0.755 41.378 42.059 0.123 0.000 0.891 135 L HN 0.365 nan 8.230 nan 0.000 0.435 136 Y N 1.321 121.681 120.300 0.100 0.000 2.153 136 Y HA -0.213 4.337 4.550 -0.000 0.000 0.289 136 Y C 2.916 178.861 175.900 0.074 0.000 1.119 136 Y CA 0.976 59.155 58.100 0.131 0.000 1.116 136 Y CB -0.848 37.659 38.460 0.077 0.000 1.004 136 Y HN 0.243 nan 8.280 nan 0.000 0.501 137 S N 0.708 116.265 115.700 -0.240 0.000 2.389 137 S HA -0.305 4.165 4.470 -0.000 0.000 0.231 137 S C 2.125 176.596 174.600 -0.214 0.000 1.052 137 S CA 2.034 60.038 58.200 -0.326 0.000 1.053 137 S CB -1.263 61.862 63.200 -0.126 0.000 0.886 137 S HN 0.544 nan 8.310 nan 0.000 0.456 138 I N 2.634 123.158 120.570 -0.077 0.000 2.094 138 I HA -0.213 3.957 4.170 -0.000 0.000 0.234 138 I C 3.032 179.123 176.117 -0.044 0.000 1.063 138 I CA 1.401 62.675 61.300 -0.043 0.000 1.328 138 I CB -1.066 36.933 38.000 -0.001 0.000 1.058 138 I HN 0.525 nan 8.210 nan 0.000 0.400 139 S N 0.827 116.547 115.700 0.034 0.000 2.429 139 S HA -0.428 4.042 4.470 -0.000 0.000 0.251 139 S C 1.907 176.487 174.600 -0.034 0.000 1.104 139 S CA 2.221 60.437 58.200 0.026 0.000 1.130 139 S CB -1.125 62.181 63.200 0.177 0.000 1.000 139 S HN 0.492 nan 8.310 nan 0.000 0.449 140 Q N 0.960 120.704 119.800 -0.094 0.000 2.156 140 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 140 Q C 2.586 178.538 176.000 -0.080 0.000 0.995 140 Q CA 2.250 57.980 55.803 -0.121 0.000 0.877 140 Q CB -0.325 28.256 28.738 -0.261 0.000 0.920 140 Q HN 0.785 nan 8.270 nan 0.000 0.416 141 Q N -0.323 119.429 119.800 -0.080 0.000 2.291 141 Q HA -0.043 4.297 4.340 -0.000 0.000 0.205 141 Q C 0.101 176.070 176.000 -0.052 0.000 0.970 141 Q CA 0.268 56.034 55.803 -0.062 0.000 0.876 141 Q CB 0.252 28.955 28.738 -0.059 0.000 0.935 141 Q HN 0.078 nan 8.270 nan 0.000 0.455 142 R N 1.027 121.492 120.500 -0.058 0.000 2.459 142 R HA 0.143 4.483 4.340 -0.000 0.000 0.301 142 R C 0.707 176.976 176.300 -0.053 0.000 1.286 142 R CA 0.056 56.120 56.100 -0.060 0.000 1.046 142 R CB 0.039 30.293 30.300 -0.077 0.000 1.071 142 R HN 0.229 nan 8.270 nan 0.000 0.512 143 A N 3.133 125.929 122.820 -0.041 0.000 1.917 143 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 143 A C 1.481 179.047 177.584 -0.031 0.000 1.182 143 A CA 1.491 53.511 52.037 -0.028 0.000 0.633 143 A CB -0.084 18.903 19.000 -0.021 0.000 0.819 143 A HN 0.489 nan 8.150 nan 0.000 0.448 144 N N -1.183 117.488 118.700 -0.049 0.000 2.461 144 N HA 0.120 4.860 4.740 -0.000 0.000 0.188 144 N C -0.365 175.074 175.510 -0.118 0.000 1.134 144 N CA 0.185 53.193 53.050 -0.069 0.000 0.878 144 N CB -0.074 38.370 38.487 -0.072 0.000 0.972 144 N HN 0.385 nan 8.380 nan 0.000 0.456 145 L N 1.108 122.263 121.223 -0.113 0.000 2.265 145 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 145 L C -0.459 176.320 176.870 -0.152 0.000 1.033 145 L CA -0.545 54.200 54.840 -0.159 0.000 0.814 145 L CB 1.224 43.197 42.059 -0.143 0.000 1.203 145 L HN -0.120 nan 8.230 nan 0.000 0.423 146 Q N 2.455 122.145 119.800 -0.184 0.000 2.257 146 Q HA 0.551 4.891 4.340 -0.000 0.000 0.255 146 Q C -0.699 175.199 176.000 -0.171 0.000 0.920 146 Q CA -0.251 55.500 55.803 -0.087 0.000 0.927 146 Q CB 1.298 30.055 28.738 0.032 0.000 1.229 146 Q HN 0.736 nan 8.270 nan 0.000 0.433 147 T N 1.376 115.762 114.554 -0.280 0.000 2.895 147 T HA 0.799 5.149 4.350 -0.000 0.000 0.283 147 T C -0.007 174.522 174.700 -0.285 0.000 1.014 147 T CA -0.765 60.955 62.100 -0.634 0.000 1.037 147 T CB 0.751 68.752 68.868 -1.445 0.000 1.006 147 T HN 0.511 nan 8.240 nan 0.000 0.468 148 I N 2.097 122.560 120.570 -0.179 0.000 2.500 148 I HA 0.397 4.567 4.170 -0.000 0.000 0.286 148 I C -0.952 175.150 176.117 -0.026 0.000 1.063 148 I CA -1.065 60.133 61.300 -0.172 0.000 1.062 148 I CB 1.786 39.351 38.000 -0.725 0.000 1.223 148 I HN 0.535 nan 8.210 nan 0.000 0.435 149 I N 5.436 126.077 120.570 0.119 0.000 2.499 149 I HA 0.223 4.393 4.170 -0.000 0.000 0.296 149 I C 0.152 176.307 176.117 0.063 0.000 0.992 149 I CA -0.076 61.301 61.300 0.128 0.000 1.297 149 I CB 1.477 39.572 38.000 0.157 0.000 1.410 149 I HN 0.727 nan 8.210 nan 0.000 0.507 150 C N 8.390 127.825 119.300 0.225 0.000 2.484 150 C HA 0.412 4.872 4.460 -0.000 0.000 0.494 150 C C 0.099 175.295 174.990 0.343 0.000 1.052 150 C CA -0.584 58.636 59.018 0.336 0.000 1.307 150 C CB -2.266 25.833 27.740 0.598 0.000 1.464 150 C HN 0.560 nan 8.230 nan 0.000 0.564 151 L N 5.297 126.622 121.223 0.171 0.000 2.657 151 L HA 0.228 4.568 4.340 -0.000 0.000 0.239 151 L C 2.152 179.118 176.870 0.161 0.000 1.215 151 L CA 0.440 55.338 54.840 0.097 0.000 1.161 151 L CB 0.474 42.429 42.059 -0.172 0.000 1.436 151 L HN 0.649 nan 8.230 nan 0.000 0.414 152 Q N -0.330 119.643 119.800 0.288 0.000 2.449 152 Q HA -0.159 4.181 4.340 -0.000 0.000 0.214 152 Q C 1.625 177.730 176.000 0.175 0.000 0.986 152 Q CA 1.382 57.315 55.803 0.217 0.000 0.893 152 Q CB -0.444 28.439 28.738 0.242 0.000 0.940 152 Q HN 0.573 nan 8.270 nan 0.000 0.477 153 G N 2.451 111.373 108.800 0.205 0.000 2.599 153 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.219 153 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.219 153 G C 1.553 176.496 174.900 0.072 0.000 1.193 153 G CA 1.496 46.687 45.100 0.152 0.000 0.778 153 G HN 0.522 nan 8.290 nan 0.000 0.589 154 R N 0.156 120.609 120.500 -0.079 0.000 2.170 154 R HA -0.058 4.282 4.340 -0.000 0.000 0.242 154 R C 2.066 178.354 176.300 -0.020 0.000 1.145 154 R CA 1.236 57.191 56.100 -0.242 0.000 0.984 154 R CB -0.181 29.709 30.300 -0.684 0.000 0.869 154 R HN 0.253 nan 8.270 nan 0.000 0.455 155 K N 0.804 121.238 120.400 0.057 0.000 2.404 155 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 155 K C 0.570 177.245 176.600 0.124 0.000 1.023 155 K CA 0.034 56.385 56.287 0.106 0.000 1.094 155 K CB 0.561 33.136 32.500 0.126 0.000 0.841 155 K HN -0.017 nan 8.250 nan 0.000 0.523 156 S N 2.239 118.027 115.700 0.146 0.000 2.525 156 S HA 0.059 4.529 4.470 -0.000 0.000 0.285 156 S C -1.732 172.877 174.600 0.015 0.000 1.283 156 S CA -1.216 57.082 58.200 0.163 0.000 1.072 156 S CB 0.928 64.290 63.200 0.270 0.000 0.867 156 S HN -0.090 nan 8.310 nan 0.000 0.492 157 P HA -0.161 nan 4.420 nan 0.000 0.216 157 P C 0.625 177.815 177.300 -0.182 0.000 1.157 157 P CA 1.722 64.641 63.100 -0.301 0.000 0.880 157 P CB -0.126 31.179 31.700 -0.658 0.000 0.791 158 Y N -1.540 118.925 120.300 0.275 0.000 2.256 158 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 158 Y C 2.201 178.198 175.900 0.162 0.000 1.155 158 Y CA 0.406 58.668 58.100 0.270 0.000 1.203 158 Y CB -1.129 37.448 38.460 0.194 0.000 0.980 158 Y HN -0.052 nan 8.280 nan 0.000 0.530 159 I N -0.691 120.010 120.570 0.218 0.000 2.201 159 I HA -0.184 3.986 4.170 -0.000 0.000 0.233 159 I C 2.430 178.599 176.117 0.086 0.000 1.067 159 I CA 0.611 62.011 61.300 0.167 0.000 1.354 159 I CB -1.574 36.540 38.000 0.190 0.000 1.108 159 I HN 0.021 nan 8.210 nan 0.000 0.411 160 V N 1.489 121.449 119.914 0.076 0.000 2.265 160 V HA -0.393 3.727 4.120 -0.000 0.000 0.259 160 V C 2.762 178.843 176.094 -0.023 0.000 1.084 160 V CA 2.766 65.081 62.300 0.026 0.000 1.076 160 V CB -1.133 30.718 31.823 0.045 0.000 0.680 160 V HN 0.411 nan 8.190 nan 0.000 0.452 161 R N 0.323 120.765 120.500 -0.098 0.000 2.091 161 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 161 R C 2.226 178.447 176.300 -0.132 0.000 1.136 161 R CA 1.884 57.856 56.100 -0.214 0.000 0.959 161 R CB -0.701 29.281 30.300 -0.529 0.000 0.856 161 R HN 0.537 nan 8.270 nan 0.000 0.437 162 A N 0.689 123.486 122.820 -0.039 0.000 1.877 162 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 162 A C 2.095 179.657 177.584 -0.037 0.000 1.186 162 A CA 1.681 53.714 52.037 -0.008 0.000 0.620 162 A CB -0.613 18.422 19.000 0.059 0.000 0.822 162 A HN 0.415 nan 8.150 nan 0.000 0.443 163 K N -0.202 120.164 120.400 -0.055 0.000 2.020 163 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 163 K C 1.964 178.577 176.600 0.022 0.000 1.050 163 K CA 2.037 58.261 56.287 -0.104 0.000 0.929 163 K CB -0.223 32.119 32.500 -0.263 0.000 0.714 163 K HN 0.650 nan 8.250 nan 0.000 0.443 164 E N 0.545 120.791 120.200 0.076 0.000 2.077 164 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 164 E C 2.140 178.705 176.600 -0.059 0.000 0.989 164 E CA 1.225 57.667 56.400 0.071 0.000 0.800 164 E CB -0.073 29.614 29.700 -0.022 0.000 0.746 164 E HN 0.286 nan 8.360 nan 0.000 0.452 165 L N 0.414 121.560 121.223 -0.129 0.000 1.970 165 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 165 L C 2.483 179.296 176.870 -0.095 0.000 1.071 165 L CA 1.160 55.876 54.840 -0.206 0.000 0.751 165 L CB -0.488 41.392 42.059 -0.298 0.000 0.889 165 L HN 0.173 nan 8.230 nan 0.000 0.432 166 I N 0.039 120.584 120.570 -0.042 0.000 2.076 166 I HA -0.363 3.807 4.170 -0.000 0.000 0.237 166 I C 2.814 178.914 176.117 -0.029 0.000 1.059 166 I CA 1.872 63.162 61.300 -0.017 0.000 1.317 166 I CB -0.468 37.511 38.000 -0.034 0.000 1.037 166 I HN 0.361 nan 8.210 nan 0.000 0.398 167 S N 0.055 115.740 115.700 -0.025 0.000 2.399 167 S HA -0.314 4.156 4.470 -0.000 0.000 0.235 167 S C 1.385 175.964 174.600 -0.036 0.000 1.063 167 S CA 1.754 59.945 58.200 -0.015 0.000 1.070 167 S CB -0.882 62.352 63.200 0.057 0.000 0.904 167 S HN 0.543 nan 8.310 nan 0.000 0.456 168 E N 1.539 121.711 120.200 -0.048 0.000 2.368 168 E HA 0.432 4.782 4.350 -0.000 0.000 0.283 168 E C 0.861 177.437 176.600 -0.041 0.000 1.476 168 E CA 0.046 56.411 56.400 -0.059 0.000 1.786 168 E CB -0.494 29.156 29.700 -0.084 0.000 1.518 168 E HN 0.621 nan 8.360 nan 0.000 0.456 169 G N 0.592 109.375 108.800 -0.028 0.000 2.477 169 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.310 169 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.310 169 G C 0.996 175.904 174.900 0.013 0.000 0.876 169 G CA 0.560 45.653 45.100 -0.012 0.000 0.929 169 G HN 0.559 nan 8.290 nan 0.000 0.507 170 C N -0.864 118.453 119.300 0.029 0.000 2.448 170 C HA 0.131 4.591 4.460 -0.000 0.000 0.280 170 C C 2.297 177.403 174.990 0.193 0.000 1.398 170 C CA 1.022 60.104 59.018 0.106 0.000 1.774 170 C CB -0.789 26.988 27.740 0.062 0.000 1.888 170 C HN 0.863 nan 8.230 nan 0.000 0.519 171 I N -1.930 118.722 120.570 0.138 0.000 4.050 171 I HA 0.520 4.690 4.170 -0.000 0.000 0.327 171 I C 0.896 177.026 176.117 0.022 0.000 1.473 171 I CA 0.458 61.820 61.300 0.103 0.000 1.124 171 I CB -0.462 37.619 38.000 0.135 0.000 1.129 171 I HN 0.266 nan 8.210 nan 0.000 0.428 172 G N 1.643 110.449 108.800 0.010 0.000 2.553 172 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 172 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 172 G C -0.899 173.986 174.900 -0.026 0.000 1.277 172 G CA 0.035 45.125 45.100 -0.017 0.000 0.910 172 G HN 0.421 nan 8.290 nan 0.000 0.576 173 D N 0.813 121.189 120.400 -0.040 0.000 2.210 173 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 173 D C 1.145 177.413 176.300 -0.053 0.000 1.062 173 D CA -0.223 53.750 54.000 -0.045 0.000 0.891 173 D CB 0.922 41.697 40.800 -0.043 0.000 1.186 173 D HN 0.434 nan 8.370 nan 0.000 0.432 174 I N 1.775 122.316 120.570 -0.049 0.000 2.779 174 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 174 I C 1.515 177.606 176.117 -0.042 0.000 1.134 174 I CA -0.097 61.177 61.300 -0.043 0.000 1.398 174 I CB 0.719 38.697 38.000 -0.037 0.000 1.404 174 I HN 0.442 nan 8.210 nan 0.000 0.587 175 N N 2.093 120.774 118.700 -0.032 0.000 2.804 175 N HA -0.015 4.725 4.740 -0.000 0.000 0.233 175 N C 0.349 175.886 175.510 0.044 0.000 1.020 175 N CA 0.203 53.247 53.050 -0.010 0.000 1.164 175 N CB 1.021 39.482 38.487 -0.044 0.000 1.571 175 N HN 0.648 nan 8.380 nan 0.000 0.551 176 S N -0.025 115.737 115.700 0.103 0.000 2.600 176 S HA 0.678 5.148 4.470 -0.000 0.000 0.300 176 S C -1.049 173.616 174.600 0.109 0.000 1.087 176 S CA -0.706 57.557 58.200 0.106 0.000 0.965 176 S CB 1.186 64.451 63.200 0.109 0.000 1.089 176 S HN 0.214 nan 8.310 nan 0.000 0.496 177 I N 2.181 122.807 120.570 0.094 0.000 2.569 177 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 177 I C -1.388 174.792 176.117 0.105 0.000 1.088 177 I CA -0.562 60.796 61.300 0.096 0.000 1.047 177 I CB 2.284 40.342 38.000 0.097 0.000 1.237 177 I HN 0.676 nan 8.210 nan 0.000 0.421 178 E N 6.641 126.896 120.200 0.091 0.000 2.234 178 E HA 0.705 5.055 4.350 -0.000 0.000 0.266 178 E C -1.199 175.448 176.600 0.078 0.000 0.877 178 E CA -0.384 56.065 56.400 0.082 0.000 0.758 178 E CB 2.995 32.723 29.700 0.048 0.000 1.170 178 E HN 0.369 nan 8.360 nan 0.000 0.415 179 I N 0.795 121.418 120.570 0.087 0.000 2.934 179 I HA 0.592 4.762 4.170 -0.000 0.000 0.306 179 I C -0.481 175.620 176.117 -0.026 0.000 1.110 179 I CA -0.821 60.507 61.300 0.047 0.000 1.019 179 I CB 2.383 40.448 38.000 0.108 0.000 1.227 179 I HN 0.318 nan 8.210 nan 0.000 0.434 180 S N 0.791 116.410 115.700 -0.134 0.000 2.540 180 S HA 0.885 5.355 4.470 -0.000 0.000 0.275 180 S C -0.628 173.657 174.600 -0.524 0.000 1.123 180 S CA -0.506 57.539 58.200 -0.258 0.000 0.907 180 S CB 2.050 65.163 63.200 -0.145 0.000 1.081 180 S HN 0.930 nan 8.310 nan 0.000 0.476 181 G N 1.702 110.004 108.800 -0.830 0.000 2.687 181 G HA2 0.669 4.629 3.960 -0.000 0.000 0.291 181 G HA3 0.669 4.629 3.960 -0.000 0.000 0.291 181 G C -1.888 172.662 174.900 -0.584 0.000 1.420 181 G CA -0.621 43.826 45.100 -1.088 0.000 0.796 181 G HN 0.589 nan 8.290 nan 0.000 0.485 182 N N -1.906 116.589 118.700 -0.341 0.000 2.455 182 N HA 0.486 5.226 4.740 -0.000 0.000 0.285 182 N C 0.883 176.262 175.510 -0.218 0.000 1.080 182 N CA 0.215 53.154 53.050 -0.185 0.000 0.932 182 N CB 2.044 40.405 38.487 -0.210 0.000 1.610 182 N HN 0.631 nan 8.380 nan 0.000 0.493 183 G N 0.869 109.594 108.800 -0.124 0.000 2.421 183 G HA2 0.276 4.236 3.960 -0.000 0.000 0.217 183 G HA3 0.276 4.236 3.960 -0.000 0.000 0.217 183 G C 0.999 175.487 174.900 -0.686 0.000 1.143 183 G CA 0.967 45.915 45.100 -0.253 0.000 0.784 183 G HN 1.034 nan 8.290 nan 0.000 0.541 184 G N -0.303 108.230 108.800 -0.444 0.000 3.922 184 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.208 184 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.208 184 G C 1.055 175.810 174.900 -0.242 0.000 1.491 184 G CA 0.459 45.367 45.100 -0.320 0.000 1.017 184 G HN 0.576 nan 8.290 nan 0.000 0.603 185 W N 1.066 122.262 121.300 -0.173 0.000 3.305 185 W HA 0.663 5.323 4.660 0.000 0.000 0.392 185 W C 0.397 176.673 176.519 -0.404 0.000 1.121 185 W CA -0.428 56.759 57.345 -0.263 0.000 1.909 185 W CB -0.975 28.338 29.460 -0.245 0.000 1.065 185 W HN 0.427 nan 8.180 nan 0.000 0.714 186 Y N 0.681 121.043 120.300 0.103 0.000 2.681 186 Y HA 0.370 4.920 4.550 -0.000 0.000 0.267 186 Y C 1.896 177.803 175.900 0.012 0.000 1.166 186 Y CA -0.336 57.808 58.100 0.074 0.000 1.209 186 Y CB 0.080 38.523 38.460 -0.028 0.000 1.161 186 Y HN -0.135 nan 8.280 nan 0.000 0.534 187 G N -0.513 108.351 108.800 0.106 0.000 2.529 187 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.234 187 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.234 187 G C -0.158 174.750 174.900 0.014 0.000 1.527 187 G CA -0.041 45.112 45.100 0.088 0.000 1.062 187 G HN 0.362 nan 8.290 nan 0.000 0.558 188 Y N 0.143 120.534 120.300 0.150 0.000 2.524 188 Y HA 0.370 4.920 4.550 -0.000 0.000 0.266 188 Y C 0.540 176.569 175.900 0.214 0.000 1.180 188 Y CA 0.080 58.275 58.100 0.160 0.000 1.244 188 Y CB 0.537 39.110 38.460 0.188 0.000 1.125 188 Y HN 0.282 nan 8.280 nan 0.000 0.524 189 E N 0.456 120.828 120.200 0.286 0.000 2.304 189 E HA 0.407 4.757 4.350 -0.000 0.000 0.277 189 E C -1.014 175.706 176.600 0.199 0.000 0.898 189 E CA -0.921 55.633 56.400 0.257 0.000 0.764 189 E CB 2.501 32.343 29.700 0.238 0.000 1.216 189 E HN 0.055 nan 8.360 nan 0.000 0.419 190 R N 3.046 123.643 120.500 0.161 0.000 2.750 190 R HA 0.567 4.907 4.340 -0.000 0.000 0.281 190 R C -2.785 173.551 176.300 0.061 0.000 0.972 190 R CA -1.980 54.191 56.100 0.119 0.000 0.912 190 R CB 1.662 31.969 30.300 0.012 0.000 1.187 190 R HN 0.227 nan 8.270 nan 0.000 0.464 191 P HA 0.148 nan 4.420 nan 0.000 0.287 191 P C 0.574 177.844 177.300 -0.050 0.000 1.270 191 P CA -0.688 62.413 63.100 0.000 0.000 0.844 191 P CB 0.902 32.605 31.700 0.005 0.000 1.068 192 M N 1.707 121.287 119.600 -0.034 0.000 2.110 192 M HA -0.209 4.271 4.480 -0.000 0.000 0.257 192 M C 1.754 178.012 176.300 -0.070 0.000 1.071 192 M CA 2.357 57.629 55.300 -0.047 0.000 1.096 192 M CB -1.314 31.270 32.600 -0.027 0.000 1.300 192 M HN 0.394 nan 8.290 nan 0.000 0.411 193 R N -0.169 120.291 120.500 -0.067 0.000 2.189 193 R HA 0.078 4.418 4.340 -0.000 0.000 0.218 193 R C 0.620 176.854 176.300 -0.111 0.000 1.074 193 R CA 0.052 56.106 56.100 -0.077 0.000 0.991 193 R CB -0.516 29.748 30.300 -0.060 0.000 0.883 193 R HN 0.275 nan 8.270 nan 0.000 0.457 194 S N 2.174 117.786 115.700 -0.147 0.000 2.817 194 S HA -0.053 4.417 4.470 -0.000 0.000 0.333 194 S C -2.268 172.257 174.600 -0.126 0.000 1.227 194 S CA -0.290 57.808 58.200 -0.171 0.000 1.027 194 S CB 0.229 63.364 63.200 -0.109 0.000 0.732 194 S HN 0.000 nan 8.310 nan 0.000 0.499 195 P HA 0.150 nan 4.420 nan 0.000 0.276 195 P C 0.379 177.722 177.300 0.072 0.000 1.253 195 P CA -0.286 62.788 63.100 -0.043 0.000 0.766 195 P CB 0.709 32.300 31.700 -0.182 0.000 0.845 196 E N 3.097 123.311 120.200 0.023 0.000 2.147 196 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 196 E C 1.604 178.349 176.600 0.241 0.000 1.005 196 E CA 1.888 58.306 56.400 0.030 0.000 0.810 196 E CB -1.463 28.251 29.700 0.024 0.000 0.736 196 E HN 0.650 nan 8.360 nan 0.000 0.460 197 Y N 1.751 122.154 120.300 0.171 0.000 2.145 197 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 197 Y C 1.688 177.664 175.900 0.127 0.000 1.145 197 Y CA 0.833 59.000 58.100 0.112 0.000 1.148 197 Y CB -0.824 37.655 38.460 0.032 0.000 0.981 197 Y HN 0.034 nan 8.280 nan 0.000 0.507 198 L N -0.925 119.841 121.223 -0.762 0.000 2.549 198 L HA -0.077 4.263 4.340 -0.000 0.000 0.230 198 L C 0.437 177.147 176.870 -0.268 0.000 1.162 198 L CA 0.608 55.105 54.840 -0.570 0.000 0.834 198 L CB -2.418 39.109 42.059 -0.886 0.000 0.947 198 L HN 0.373 nan 8.230 nan 0.000 0.452 199 Y N -1.281 119.035 120.300 0.025 0.000 2.612 199 Y HA 0.402 4.952 4.550 -0.000 0.000 0.250 199 Y C 0.455 176.413 175.900 0.096 0.000 1.175 199 Y CA -1.946 56.249 58.100 0.159 0.000 1.205 199 Y CB -0.371 38.176 38.460 0.145 0.000 1.201 199 Y HN 0.088 nan 8.280 nan 0.000 0.532 200 D N 1.266 121.796 120.400 0.217 0.000 2.317 200 D HA 0.088 4.728 4.640 -0.000 0.000 0.234 200 D C 1.273 177.630 176.300 0.096 0.000 1.112 200 D CA -0.221 53.865 54.000 0.143 0.000 0.840 200 D CB 0.800 41.679 40.800 0.131 0.000 1.078 200 D HN 0.310 nan 8.370 nan 0.000 0.486 201 I N 3.527 124.137 120.570 0.066 0.000 2.151 201 I HA -0.413 3.757 4.170 -0.000 0.000 0.236 201 I C 1.741 177.854 176.117 -0.007 0.000 1.000 201 I CA 1.842 63.155 61.300 0.023 0.000 1.285 201 I CB 0.134 38.140 38.000 0.010 0.000 0.994 201 I HN 0.549 nan 8.210 nan 0.000 0.396 202 E N 0.397 120.591 120.200 -0.009 0.000 2.284 202 E HA -0.279 4.071 4.350 -0.000 0.000 0.200 202 E C 2.139 178.727 176.600 -0.021 0.000 1.008 202 E CA 1.548 57.931 56.400 -0.030 0.000 0.829 202 E CB -0.150 29.541 29.700 -0.016 0.000 0.744 202 E HN 0.792 nan 8.360 nan 0.000 0.491 203 S N -0.771 114.943 115.700 0.024 0.000 2.393 203 S HA -0.271 4.199 4.470 -0.000 0.000 0.235 203 S C 1.919 176.526 174.600 0.011 0.000 1.061 203 S CA 1.349 59.586 58.200 0.063 0.000 1.129 203 S CB -0.988 62.294 63.200 0.138 0.000 1.011 203 S HN 0.539 nan 8.310 nan 0.000 0.436 204 G N -0.605 108.181 108.800 -0.023 0.000 2.138 204 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.193 204 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.193 204 G C -0.169 174.710 174.900 -0.036 0.000 0.998 204 G CA -0.159 44.901 45.100 -0.066 0.000 0.668 204 G HN 1.114 nan 8.290 nan 0.000 0.516 205 V N 1.725 121.647 119.914 0.013 0.000 2.447 205 V HA 0.729 4.849 4.120 -0.000 0.000 0.292 205 V C -0.166 175.959 176.094 0.051 0.000 1.021 205 V CA -0.080 62.247 62.300 0.045 0.000 0.850 205 V CB 1.495 33.369 31.823 0.085 0.000 1.005 205 V HN 0.890 nan 8.190 nan 0.000 0.426 206 N N 3.782 122.502 118.700 0.034 0.000 3.179 206 N HA 0.377 5.117 4.740 -0.000 0.000 0.250 206 N C 0.159 175.593 175.510 -0.126 0.000 1.507 206 N CA -0.915 52.051 53.050 -0.141 0.000 0.883 206 N CB 0.550 38.927 38.487 -0.183 0.000 1.435 206 N HN 0.157 nan 8.380 nan 0.000 0.532 207 L N 0.515 121.503 121.223 -0.391 0.000 2.059 207 L HA -0.259 4.081 4.340 -0.000 0.000 0.242 207 L C 1.768 178.492 176.870 -0.244 0.000 1.107 207 L CA 2.085 56.743 54.840 -0.303 0.000 0.836 207 L CB -1.525 40.283 42.059 -0.419 0.000 0.933 207 L HN 0.785 nan 8.230 nan 0.000 0.446 208 I N -0.653 119.750 120.570 -0.279 0.000 2.053 208 I HA -0.412 3.758 4.170 -0.000 0.000 0.236 208 I C 2.706 178.886 176.117 0.105 0.000 1.038 208 I CA 2.270 63.447 61.300 -0.206 0.000 1.304 208 I CB -1.052 36.765 38.000 -0.306 0.000 1.023 208 I HN 0.578 nan 8.210 nan 0.000 0.395 209 S N 0.697 116.479 115.700 0.138 0.000 2.401 209 S HA -0.343 4.127 4.470 -0.000 0.000 0.236 209 S C 1.896 176.702 174.600 0.344 0.000 1.058 209 S CA 2.252 60.568 58.200 0.193 0.000 1.151 209 S CB -0.900 62.347 63.200 0.078 0.000 1.049 209 S HN 0.550 nan 8.310 nan 0.000 0.432 210 N N 0.579 119.455 118.700 0.293 0.000 2.433 210 N HA 0.115 4.855 4.740 -0.000 0.000 0.213 210 N C 2.099 177.885 175.510 0.460 0.000 1.032 210 N CA 1.100 54.441 53.050 0.486 0.000 1.047 210 N CB -0.168 38.540 38.487 0.368 0.000 1.293 210 N HN 0.508 nan 8.380 nan 0.000 0.524 211 S N 1.217 117.087 115.700 0.283 0.000 2.380 211 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 211 S C 1.760 176.398 174.600 0.063 0.000 1.043 211 S CA 1.329 59.647 58.200 0.195 0.000 1.038 211 S CB -0.607 62.644 63.200 0.085 0.000 0.872 211 S HN 0.397 nan 8.310 nan 0.000 0.456 212 F N 2.643 122.336 119.950 -0.428 0.000 2.074 212 F HA 0.152 4.679 4.527 -0.000 0.000 0.293 212 F C 2.428 178.094 175.800 -0.222 0.000 1.116 212 F CA 1.067 58.676 58.000 -0.653 0.000 1.212 212 F CB -1.287 37.192 39.000 -0.869 0.000 0.998 212 F HN 0.194 nan 8.300 nan 0.000 0.471 213 G N 0.198 108.900 108.800 -0.162 0.000 2.624 213 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.221 213 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.221 213 G C 1.832 176.447 174.900 -0.475 0.000 1.169 213 G CA 1.519 46.475 45.100 -0.240 0.000 0.771 213 G HN 0.507 nan 8.290 nan 0.000 0.598 214 H N 0.415 119.289 119.070 -0.327 0.000 2.321 214 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 214 H C 2.979 178.188 175.328 -0.199 0.000 1.087 214 H CA 1.879 57.743 56.048 -0.307 0.000 1.319 214 H CB -0.415 29.336 29.762 -0.020 0.000 1.379 214 H HN 0.334 nan 8.280 nan 0.000 0.501 215 T N 1.370 115.936 114.554 0.020 0.000 2.668 215 T HA -0.139 4.211 4.350 -0.000 0.000 0.262 215 T C 2.128 176.774 174.700 -0.091 0.000 1.045 215 T CA 1.265 63.385 62.100 0.034 0.000 1.152 215 T CB -0.486 68.529 68.868 0.245 0.000 0.864 215 T HN 0.164 nan 8.240 nan 0.000 0.419 216 I N 1.948 122.299 120.570 -0.365 0.000 2.264 216 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 216 I C 1.944 177.971 176.117 -0.149 0.000 1.111 216 I CA 1.451 62.544 61.300 -0.344 0.000 1.382 216 I CB -0.526 36.935 38.000 -0.899 0.000 1.060 216 I HN 0.181 nan 8.210 nan 0.000 0.418 217 D N -0.897 119.376 120.400 -0.212 0.000 2.183 217 D HA -0.155 4.485 4.640 -0.000 0.000 0.203 217 D C 2.258 178.569 176.300 0.019 0.000 0.969 217 D CA 1.029 54.970 54.000 -0.098 0.000 0.842 217 D CB -0.022 40.625 40.800 -0.255 0.000 0.957 217 D HN 0.208 nan 8.370 nan 0.000 0.484 218 V N 0.178 120.099 119.914 0.013 0.000 2.407 218 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 218 V C 2.314 178.499 176.094 0.153 0.000 1.055 218 V CA 1.542 63.915 62.300 0.121 0.000 1.049 218 V CB -0.314 31.571 31.823 0.103 0.000 0.662 218 V HN 0.338 nan 8.190 nan 0.000 0.455 219 L N -0.408 120.864 121.223 0.080 0.000 2.005 219 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 219 L C 2.448 179.318 176.870 -0.001 0.000 1.072 219 L CA 1.999 56.867 54.840 0.047 0.000 0.744 219 L CB -0.629 41.468 42.059 0.063 0.000 0.895 219 L HN 0.300 nan 8.230 nan 0.000 0.433 220 Q N -1.652 118.172 119.800 0.041 0.000 2.181 220 Q HA -0.267 4.073 4.340 -0.000 0.000 0.205 220 Q C 2.046 178.095 176.000 0.082 0.000 0.980 220 Q CA 2.000 57.824 55.803 0.035 0.000 0.862 220 Q CB -0.297 28.570 28.738 0.216 0.000 0.905 220 Q HN 0.628 nan 8.270 nan 0.000 0.429 221 Y N 0.614 120.924 120.300 0.017 0.000 2.153 221 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 221 Y C 1.796 177.627 175.900 -0.116 0.000 1.127 221 Y CA 1.130 59.249 58.100 0.032 0.000 1.131 221 Y CB -0.271 38.188 38.460 -0.001 0.000 0.995 221 Y HN -0.020 nan 8.280 nan 0.000 0.505 222 I N -0.039 120.443 120.570 -0.148 0.000 2.076 222 I HA -0.411 3.759 4.170 -0.000 0.000 0.237 222 I C 2.626 178.544 176.117 -0.332 0.000 1.059 222 I CA 2.490 63.650 61.300 -0.234 0.000 1.317 222 I CB -0.998 36.961 38.000 -0.069 0.000 1.037 222 I HN 0.379 nan 8.210 nan 0.000 0.398 223 T N -0.878 113.507 114.554 -0.282 0.000 2.570 223 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 223 T C 1.637 176.012 174.700 -0.540 0.000 1.071 223 T CA 1.288 63.195 62.100 -0.322 0.000 1.172 223 T CB -1.194 67.485 68.868 -0.315 0.000 0.864 223 T HN 0.753 nan 8.240 nan 0.000 0.421 224 G N 0.600 108.884 108.800 -0.860 0.000 2.215 224 G HA2 0.031 3.991 3.960 -0.000 0.000 0.198 224 G HA3 0.031 3.991 3.960 -0.000 0.000 0.198 224 G C -0.014 173.665 174.900 -2.036 0.000 1.047 224 G CA 0.414 44.510 45.100 -1.675 0.000 0.747 224 G HN 1.380 nan 8.290 nan 0.000 0.495 225 S N -1.142 113.758 115.700 -1.335 0.000 2.546 225 S HA 0.824 5.294 4.470 -0.000 0.000 0.274 225 S C -0.334 174.178 174.600 -0.147 0.000 1.121 225 S CA -0.719 57.106 58.200 -0.624 0.000 0.887 225 S CB 1.814 64.811 63.200 -0.339 0.000 1.094 225 S HN 0.441 nan 8.310 nan 0.000 0.474 226 Y N 1.079 121.501 120.300 0.204 0.000 2.496 226 Y HA 0.545 5.095 4.550 -0.000 0.000 0.325 226 Y C 0.249 176.187 175.900 0.064 0.000 1.271 226 Y CA -1.005 57.225 58.100 0.217 0.000 1.368 226 Y CB 0.757 39.368 38.460 0.253 0.000 1.415 226 Y HN 0.632 nan 8.280 nan 0.000 0.527 227 F N 0.367 120.525 119.950 0.346 0.000 2.378 227 F HA 0.101 4.628 4.527 -0.000 0.000 0.319 227 F C 1.225 177.123 175.800 0.164 0.000 1.155 227 F CA 0.261 58.396 58.000 0.224 0.000 1.157 227 F CB 0.997 40.136 39.000 0.232 0.000 1.252 227 F HN 0.483 nan 8.300 nan 0.000 0.550 228 Q N 1.075 121.107 119.800 0.387 0.000 2.606 228 Q HA 0.132 4.472 4.340 -0.000 0.000 0.215 228 Q C -0.795 175.318 176.000 0.189 0.000 0.908 228 Q CA 0.409 56.346 55.803 0.225 0.000 0.908 228 Q CB 0.712 29.547 28.738 0.161 0.000 1.120 228 Q HN 0.704 nan 8.270 nan 0.000 0.628 229 K N 0.275 120.790 120.400 0.192 0.000 2.502 229 K HA 0.591 4.911 4.320 -0.000 0.000 0.257 229 K C -0.901 175.728 176.600 0.048 0.000 0.938 229 K CA -0.866 55.480 56.287 0.097 0.000 0.819 229 K CB 2.112 34.646 32.500 0.056 0.000 1.333 229 K HN 0.178 nan 8.250 nan 0.000 0.434 230 I N -2.053 118.478 120.570 -0.065 0.000 3.102 230 I HA 0.600 4.770 4.170 -0.000 0.000 0.310 230 I C -1.750 174.225 176.117 -0.237 0.000 1.246 230 I CA -0.702 60.441 61.300 -0.260 0.000 0.979 230 I CB 2.500 40.281 38.000 -0.365 0.000 1.267 230 I HN 0.784 nan 8.210 nan 0.000 0.451 231 N N 2.253 120.727 118.700 -0.376 0.000 2.249 231 N HA 0.831 5.571 4.740 -0.000 0.000 0.296 231 N C -1.871 173.504 175.510 -0.226 0.000 1.051 231 N CA -0.372 52.537 53.050 -0.235 0.000 0.815 231 N CB 2.575 40.964 38.487 -0.163 0.000 1.487 231 N HN 1.141 nan 8.380 nan 0.000 0.475 232 A N 3.082 125.840 122.820 -0.103 0.000 2.449 232 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 232 A C -1.102 176.438 177.584 -0.073 0.000 1.048 232 A CA -0.583 51.415 52.037 -0.064 0.000 0.708 232 A CB 1.373 20.345 19.000 -0.047 0.000 1.274 232 A HN 0.664 nan 8.150 nan 0.000 0.410 233 M N 2.544 122.101 119.600 -0.070 0.000 2.213 233 M HA 0.463 4.943 4.480 -0.000 0.000 0.286 233 M C -1.397 174.863 176.300 -0.066 0.000 1.008 233 M CA 0.124 55.391 55.300 -0.056 0.000 0.937 233 M CB 1.928 34.508 32.600 -0.033 0.000 1.600 233 M HN 0.569 nan 8.290 nan 0.000 0.450 234 I N 1.318 121.844 120.570 -0.072 0.000 2.378 234 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 234 I C 0.008 176.108 176.117 -0.029 0.000 0.992 234 I CA -0.424 60.830 61.300 -0.077 0.000 1.154 234 I CB 2.104 40.020 38.000 -0.140 0.000 1.315 234 I HN 0.564 nan 8.210 nan 0.000 0.448 235 S N 4.201 119.897 115.700 -0.006 0.000 2.616 235 S HA 0.414 4.884 4.470 -0.000 0.000 0.277 235 S C -0.222 174.376 174.600 -0.003 0.000 1.234 235 S CA -0.448 57.753 58.200 0.002 0.000 1.028 235 S CB 0.670 63.873 63.200 0.004 0.000 0.988 235 S HN 0.651 nan 8.310 nan 0.000 0.522 236 N N 1.605 120.303 118.700 -0.004 0.000 2.722 236 N HA 0.321 5.061 4.740 -0.000 0.000 0.242 236 N C -0.713 174.793 175.510 -0.006 0.000 1.398 236 N CA -0.198 52.848 53.050 -0.007 0.000 0.755 236 N CB 0.389 38.874 38.487 -0.003 0.000 1.268 236 N HN 0.371 nan 8.380 nan 0.000 0.522 237 N N 0.361 119.054 118.700 -0.011 0.000 2.250 237 N HA 0.236 4.976 4.740 -0.000 0.000 0.190 237 N C -0.433 175.068 175.510 -0.014 0.000 1.116 237 N CA 0.371 53.422 53.050 0.002 0.000 0.881 237 N CB 1.180 39.680 38.487 0.021 0.000 1.006 237 N HN 0.397 nan 8.380 nan 0.000 0.491 238 I N 2.487 123.006 120.570 -0.084 0.000 2.337 238 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 238 I C -1.825 174.251 176.117 -0.067 0.000 1.041 238 I CA -1.458 59.743 61.300 -0.165 0.000 1.199 238 I CB 2.301 40.051 38.000 -0.416 0.000 1.370 238 I HN -0.190 nan 8.210 nan 0.000 0.470 239 P HA 0.162 nan 4.420 nan 0.000 0.282 239 P C 0.187 177.476 177.300 -0.018 0.000 1.327 239 P CA 0.131 63.224 63.100 -0.012 0.000 0.949 239 P CB 1.024 32.723 31.700 -0.003 0.000 1.445 240 T N -0.032 114.498 114.554 -0.040 0.000 3.159 240 T HA 0.363 4.713 4.350 -0.000 0.000 0.343 240 T C -1.869 172.764 174.700 -0.113 0.000 1.364 240 T CA -0.374 61.684 62.100 -0.069 0.000 1.102 240 T CB 1.258 70.077 68.868 -0.081 0.000 1.263 240 T HN -0.086 nan 8.240 nan 0.000 0.477 241 Q N 2.550 122.283 119.800 -0.112 0.000 2.413 241 Q HA 0.611 4.951 4.340 -0.000 0.000 0.276 241 Q C -1.012 174.914 176.000 -0.124 0.000 1.099 241 Q CA -1.022 54.714 55.803 -0.113 0.000 0.814 241 Q CB 2.066 30.814 28.738 0.016 0.000 1.379 241 Q HN 0.552 nan 8.270 nan 0.000 0.436 242 F N 1.063 121.065 119.950 0.085 0.000 2.529 242 F HA 0.185 4.712 4.527 -0.000 0.000 0.365 242 F C 0.238 176.059 175.800 0.036 0.000 1.102 242 F CA -0.382 57.654 58.000 0.059 0.000 1.271 242 F CB 0.442 39.485 39.000 0.072 0.000 1.120 242 F HN 0.296 nan 8.300 nan 0.000 0.579 243 L N 3.342 124.696 121.223 0.218 0.000 2.360 243 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 243 L C -0.950 175.979 176.870 0.098 0.000 1.057 243 L CA -0.823 54.081 54.840 0.105 0.000 0.803 243 L CB 1.205 43.292 42.059 0.047 0.000 1.207 243 L HN 0.402 nan 8.230 nan 0.000 0.445 244 L N 2.236 123.495 121.223 0.059 0.000 2.329 244 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 244 L C -0.562 176.322 176.870 0.023 0.000 1.014 244 L CA -0.616 54.251 54.840 0.045 0.000 0.814 244 L CB 1.478 43.568 42.059 0.052 0.000 1.257 244 L HN 0.526 nan 8.230 nan 0.000 0.424 245 D N 1.980 122.390 120.400 0.016 0.000 2.345 245 D HA 0.033 4.673 4.640 -0.000 0.000 0.247 245 D C 0.786 177.090 176.300 0.008 0.000 1.108 245 D CA -0.147 53.857 54.000 0.008 0.000 0.894 245 D CB 0.775 41.578 40.800 0.004 0.000 1.203 245 D HN 0.652 nan 8.370 nan 0.000 0.430 246 E N 1.881 122.082 120.200 0.003 0.000 2.301 246 E HA -0.424 3.926 4.350 -0.000 0.000 0.224 246 E C 1.886 178.491 176.600 0.008 0.000 1.092 246 E CA 2.436 58.837 56.400 0.003 0.000 0.913 246 E CB -0.715 28.984 29.700 -0.001 0.000 0.776 246 E HN 0.796 nan 8.360 nan 0.000 0.465 247 N N -0.110 118.595 118.700 0.009 0.000 2.331 247 N HA 0.031 4.771 4.740 -0.000 0.000 0.180 247 N C 1.735 177.255 175.510 0.017 0.000 1.019 247 N CA 1.443 54.499 53.050 0.011 0.000 0.881 247 N CB -0.323 38.168 38.487 0.007 0.000 0.972 247 N HN 0.376 nan 8.380 nan 0.000 0.435 248 G N -1.099 107.712 108.800 0.018 0.000 2.184 248 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.206 248 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.206 248 G C -0.086 174.823 174.900 0.017 0.000 0.995 248 G CA 0.161 45.277 45.100 0.027 0.000 0.651 248 G HN 0.661 nan 8.290 nan 0.000 0.511 249 K N 1.370 121.774 120.400 0.007 0.000 2.379 249 K HA 0.407 4.727 4.320 -0.000 0.000 0.284 249 K C 1.045 177.640 176.600 -0.008 0.000 1.044 249 K CA -0.321 55.962 56.287 -0.007 0.000 0.974 249 K CB 0.693 33.187 32.500 -0.010 0.000 0.962 249 K HN 0.353 nan 8.250 nan 0.000 0.474 250 R N 0.975 121.457 120.500 -0.029 0.000 2.801 250 R HA 0.161 4.501 4.340 -0.000 0.000 0.273 250 R C -0.087 176.190 176.300 -0.038 0.000 1.080 250 R CA 0.211 56.288 56.100 -0.038 0.000 1.197 250 R CB 0.404 30.615 30.300 -0.148 0.000 1.109 250 R HN 0.519 nan 8.270 nan 0.000 0.535 251 T N 0.168 114.721 114.554 -0.001 0.000 2.933 251 T HA 0.173 4.523 4.350 -0.000 0.000 0.305 251 T C 0.069 174.821 174.700 0.087 0.000 1.092 251 T CA -1.096 61.016 62.100 0.021 0.000 1.008 251 T CB 1.829 70.719 68.868 0.037 0.000 1.102 251 T HN 0.469 nan 8.240 nan 0.000 0.469 252 K N 0.305 120.743 120.400 0.064 0.000 2.587 252 K HA -0.139 4.181 4.320 -0.000 0.000 0.196 252 K C 0.523 177.221 176.600 0.165 0.000 1.046 252 K CA 1.083 57.443 56.287 0.121 0.000 0.930 252 K CB 0.016 32.553 32.500 0.062 0.000 0.771 252 K HN 0.471 nan 8.250 nan 0.000 0.492 253 E N 0.490 120.779 120.200 0.148 0.000 2.283 253 E HA 0.220 4.570 4.350 -0.000 0.000 0.271 253 E C -0.752 175.916 176.600 0.113 0.000 1.031 253 E CA -0.201 56.262 56.400 0.106 0.000 0.868 253 E CB 1.624 31.359 29.700 0.059 0.000 1.094 253 E HN -0.029 nan 8.360 nan 0.000 0.401 254 T N 2.481 117.058 114.554 0.040 0.000 2.982 254 T HA 0.527 4.877 4.350 -0.000 0.000 0.321 254 T C -1.727 172.948 174.700 -0.041 0.000 1.229 254 T CA -0.610 61.480 62.100 -0.017 0.000 1.044 254 T CB 0.514 69.322 68.868 -0.101 0.000 1.184 254 T HN 0.411 nan 8.240 nan 0.000 0.477 255 I N 3.843 124.380 120.570 -0.056 0.000 2.503 255 I HA 0.389 4.559 4.170 -0.000 0.000 0.282 255 I C 0.276 176.366 176.117 -0.045 0.000 1.059 255 I CA -0.433 60.837 61.300 -0.051 0.000 1.081 255 I CB 1.686 39.647 38.000 -0.065 0.000 1.210 255 I HN 0.737 nan 8.210 nan 0.000 0.450 256 S N 6.415 122.097 115.700 -0.029 0.000 2.558 256 S HA -0.082 4.388 4.470 -0.000 0.000 0.297 256 S C -0.186 174.425 174.600 0.020 0.000 1.283 256 S CA 0.441 58.636 58.200 -0.009 0.000 1.044 256 S CB 0.170 63.370 63.200 -0.000 0.000 0.789 256 S HN 0.592 nan 8.310 nan 0.000 0.500 257 K N 0.654 121.081 120.400 0.045 0.000 2.426 257 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 257 K C -0.139 176.510 176.600 0.080 0.000 0.941 257 K CA -0.677 55.672 56.287 0.103 0.000 0.808 257 K CB 1.539 34.147 32.500 0.180 0.000 1.265 257 K HN 0.551 nan 8.250 nan 0.000 0.432 258 T N 0.111 114.722 114.554 0.094 0.000 2.999 258 T HA 0.119 4.469 4.350 -0.000 0.000 0.247 258 T C 0.653 175.376 174.700 0.038 0.000 1.012 258 T CA -0.043 62.090 62.100 0.056 0.000 1.048 258 T CB -0.103 68.794 68.868 0.048 0.000 1.020 258 T HN 0.614 nan 8.240 nan 0.000 0.478 259 C N 5.258 124.587 119.300 0.048 0.000 2.642 259 C HA 0.239 4.699 4.460 -0.000 0.000 0.420 259 C C -1.724 173.201 174.990 -0.107 0.000 1.349 259 C CA -1.451 57.530 59.018 -0.061 0.000 1.821 259 C CB -0.020 27.644 27.740 -0.128 0.000 2.637 259 C HN 0.372 nan 8.230 nan 0.000 0.605 260 P HA 0.124 nan 4.420 nan 0.000 0.272 260 P C -0.312 176.901 177.300 -0.145 0.000 1.223 260 P CA 0.239 63.264 63.100 -0.125 0.000 0.784 260 P CB 0.703 32.339 31.700 -0.106 0.000 0.923 261 D N -1.358 119.015 120.400 -0.045 0.000 2.348 261 D HA 0.000 4.640 4.640 -0.000 0.000 0.211 261 D C 0.586 176.925 176.300 0.065 0.000 0.998 261 D CA 0.778 54.781 54.000 0.005 0.000 0.873 261 D CB -0.028 40.754 40.800 -0.031 0.000 0.925 261 D HN 0.410 nan 8.370 nan 0.000 0.524 262 H N -0.685 118.345 119.070 -0.067 0.000 3.081 262 H HA 0.377 4.933 4.556 -0.000 0.000 0.322 262 H C -2.216 173.061 175.328 -0.086 0.000 1.266 262 H CA -1.167 54.854 56.048 -0.044 0.000 1.279 262 H CB 1.482 31.235 29.762 -0.016 0.000 1.954 262 H HN 0.072 nan 8.280 nan 0.000 0.530 263 L N 4.298 125.470 121.223 -0.084 0.000 2.431 263 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 263 L C -1.884 175.015 176.870 0.048 0.000 0.978 263 L CA -0.522 54.280 54.840 -0.063 0.000 0.822 263 L CB 1.672 43.525 42.059 -0.343 0.000 1.310 263 L HN 0.470 nan 8.230 nan 0.000 0.409 264 L N 5.097 126.374 121.223 0.091 0.000 2.333 264 L HA 0.656 4.996 4.340 -0.000 0.000 0.280 264 L C -1.130 175.794 176.870 0.090 0.000 1.004 264 L CA -0.450 54.466 54.840 0.127 0.000 0.820 264 L CB 1.737 43.852 42.059 0.093 0.000 1.247 264 L HN 0.775 nan 8.230 nan 0.000 0.416 265 F N 3.496 123.408 119.950 -0.063 0.000 2.608 265 F HA 0.572 5.099 4.527 -0.000 0.000 0.309 265 F C -1.340 174.457 175.800 -0.005 0.000 1.103 265 F CA -0.228 57.719 58.000 -0.088 0.000 0.954 265 F CB 1.785 40.678 39.000 -0.179 0.000 1.267 265 F HN 0.572 nan 8.300 nan 0.000 0.444 266 Q N 4.215 123.500 119.800 -0.858 0.000 2.416 266 Q HA 0.869 5.209 4.340 -0.000 0.000 0.281 266 Q C -1.498 173.984 176.000 -0.863 0.000 1.067 266 Q CA -1.327 54.125 55.803 -0.584 0.000 0.809 266 Q CB 2.804 31.413 28.738 -0.215 0.000 1.418 266 Q HN 1.094 nan 8.270 nan 0.000 0.411 267 G N 0.693 109.263 108.800 -0.383 0.000 2.576 267 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 267 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 267 G C -1.663 173.415 174.900 0.297 0.000 1.442 267 G CA -0.911 44.098 45.100 -0.152 0.000 0.792 267 G HN 0.547 nan 8.290 nan 0.000 0.491 268 I N 1.496 122.246 120.570 0.300 0.000 2.330 268 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 268 I C 0.469 176.717 176.117 0.219 0.000 1.001 268 I CA -0.592 60.844 61.300 0.228 0.000 1.193 268 I CB 1.462 39.531 38.000 0.115 0.000 1.345 268 I HN 0.245 nan 8.210 nan 0.000 0.461 269 L N 5.951 127.180 121.223 0.010 0.000 2.593 269 L HA -0.071 4.269 4.340 -0.000 0.000 0.287 269 L C 1.705 178.554 176.870 -0.036 0.000 1.243 269 L CA 0.630 55.351 54.840 -0.198 0.000 0.890 269 L CB 0.431 42.319 42.059 -0.285 0.000 1.134 269 L HN 0.760 nan 8.230 nan 0.000 0.502 270 E N 2.553 122.751 120.200 -0.004 0.000 2.012 270 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 270 E C 0.355 176.963 176.600 0.013 0.000 1.007 270 E CA 1.186 57.621 56.400 0.058 0.000 0.816 270 E CB 0.150 29.923 29.700 0.122 0.000 0.762 270 E HN 0.587 nan 8.360 nan 0.000 0.451 271 N N -0.070 118.612 118.700 -0.029 0.000 2.416 271 N HA 0.075 4.815 4.740 -0.000 0.000 0.291 271 N C 0.138 175.616 175.510 -0.054 0.000 1.257 271 N CA 1.122 54.142 53.050 -0.049 0.000 1.043 271 N CB 0.428 38.851 38.487 -0.108 0.000 1.441 271 N HN 0.454 nan 8.380 nan 0.000 0.490 272 G N 1.271 110.055 108.800 -0.027 0.000 2.195 272 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.224 272 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.224 272 G C 0.415 175.309 174.900 -0.010 0.000 0.990 272 G CA 0.025 45.111 45.100 -0.023 0.000 0.639 272 G HN 0.401 nan 8.290 nan 0.000 0.514 273 K N -1.616 118.782 120.400 -0.004 0.000 3.281 273 K HA -0.141 4.179 4.320 -0.000 0.000 0.295 273 K C 0.764 177.370 176.600 0.009 0.000 1.233 273 K CA 0.914 57.209 56.287 0.013 0.000 0.866 273 K CB -2.412 30.098 32.500 0.017 0.000 1.265 273 K HN 1.195 nan 8.250 nan 0.000 0.482 274 V N 2.185 122.091 119.914 -0.013 0.000 2.599 274 V HA 0.064 4.184 4.120 -0.000 0.000 0.300 274 V C -1.706 174.395 176.094 0.012 0.000 1.034 274 V CA -0.636 61.658 62.300 -0.011 0.000 1.115 274 V CB 0.629 32.426 31.823 -0.043 0.000 0.934 274 V HN 0.059 nan 8.190 nan 0.000 0.485 275 P HA 0.366 nan 4.420 nan 0.000 0.288 275 P C -1.135 176.226 177.300 0.102 0.000 1.267 275 P CA -0.327 62.814 63.100 0.069 0.000 0.815 275 P CB 1.212 32.945 31.700 0.055 0.000 0.989 276 V N 1.689 121.702 119.914 0.165 0.000 2.407 276 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 276 V C 0.345 176.555 176.094 0.195 0.000 1.018 276 V CA -0.623 61.813 62.300 0.226 0.000 0.842 276 V CB 1.304 33.346 31.823 0.365 0.000 0.996 276 V HN 0.643 nan 8.190 nan 0.000 0.426 277 S N 4.636 120.436 115.700 0.168 0.000 2.429 277 S HA 0.600 5.070 4.470 -0.000 0.000 0.302 277 S C -0.583 174.139 174.600 0.204 0.000 1.115 277 S CA -0.481 57.805 58.200 0.144 0.000 1.095 277 S CB 1.014 64.269 63.200 0.093 0.000 0.987 277 S HN 1.120 nan 8.310 nan 0.000 0.474 278 C N 4.349 123.804 119.300 0.258 0.000 2.607 278 C HA 0.775 5.235 4.460 -0.000 0.000 0.350 278 C C -0.483 174.643 174.990 0.227 0.000 1.101 278 C CA -0.339 58.847 59.018 0.281 0.000 1.282 278 C CB 0.504 28.552 27.740 0.514 0.000 1.825 278 C HN 0.941 nan 8.230 nan 0.000 0.460 279 S N 5.011 120.785 115.700 0.123 0.000 2.566 279 S HA 0.666 5.136 4.470 -0.000 0.000 0.324 279 S C -1.122 173.423 174.600 -0.091 0.000 1.081 279 S CA -0.255 58.013 58.200 0.113 0.000 1.105 279 S CB 0.328 63.624 63.200 0.160 0.000 0.981 279 S HN 0.666 nan 8.310 nan 0.000 0.464 280 F N 5.005 124.756 119.950 -0.331 0.000 2.303 280 F HA 0.398 4.925 4.527 -0.000 0.000 0.368 280 F C 0.857 176.221 175.800 -0.727 0.000 1.105 280 F CA -0.526 57.222 58.000 -0.421 0.000 1.153 280 F CB 0.713 39.506 39.000 -0.345 0.000 1.362 280 F HN 0.441 nan 8.300 nan 0.000 0.511 281 K N 1.887 122.092 120.400 -0.325 0.000 2.319 281 K HA 0.144 4.464 4.320 -0.000 0.000 0.265 281 K C 1.163 177.745 176.600 -0.031 0.000 1.000 281 K CA 0.355 56.561 56.287 -0.135 0.000 0.943 281 K CB 1.249 33.758 32.500 0.014 0.000 0.950 281 K HN 0.785 nan 8.250 nan 0.000 0.485 282 G N 1.460 110.278 108.800 0.030 0.000 2.396 282 G HA2 0.072 4.032 3.960 -0.000 0.000 0.214 282 G HA3 0.072 4.032 3.960 -0.000 0.000 0.214 282 G C 0.642 175.580 174.900 0.064 0.000 1.166 282 G CA 0.982 46.136 45.100 0.091 0.000 0.793 282 G HN 0.779 nan 8.290 nan 0.000 0.533 283 G N -1.091 107.737 108.800 0.047 0.000 2.704 283 G HA2 0.417 4.377 3.960 -0.000 0.000 0.118 283 G HA3 0.417 4.377 3.960 -0.000 0.000 0.118 283 G C -0.386 174.563 174.900 0.083 0.000 1.197 283 G CA 0.463 45.580 45.100 0.027 0.000 1.152 283 G HN 0.723 nan 8.290 nan 0.000 0.571 284 T N 1.103 115.734 114.554 0.129 0.000 2.922 284 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 284 T C -2.400 172.473 174.700 0.288 0.000 1.005 284 T CA -1.358 60.844 62.100 0.170 0.000 1.061 284 T CB 2.003 70.970 68.868 0.165 0.000 1.007 284 T HN 0.410 nan 8.240 nan 0.000 0.502 285 P HA 0.176 nan 4.420 nan 0.000 0.269 285 P C 0.091 177.457 177.300 0.110 0.000 1.217 285 P CA -0.395 62.787 63.100 0.136 0.000 0.783 285 P CB 0.339 32.090 31.700 0.086 0.000 0.898 286 V N -1.552 118.406 119.914 0.073 0.000 2.644 286 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 286 V C 0.502 176.616 176.094 0.034 0.000 1.053 286 V CA -1.173 61.156 62.300 0.047 0.000 0.987 286 V CB 0.301 32.145 31.823 0.035 0.000 1.006 286 V HN 0.318 nan 8.190 nan 0.000 0.472 287 K N 1.802 122.214 120.400 0.020 0.000 2.485 287 K HA 0.154 4.474 4.320 -0.000 0.000 0.277 287 K C 0.495 177.099 176.600 0.008 0.000 0.990 287 K CA 0.496 56.791 56.287 0.013 0.000 0.994 287 K CB 0.426 32.926 32.500 -0.001 0.000 0.906 287 K HN 0.830 nan 8.250 nan 0.000 0.488 288 K N 2.413 122.817 120.400 0.006 0.000 2.477 288 K HA 0.193 4.513 4.320 -0.000 0.000 0.208 288 K C 0.516 177.114 176.600 -0.003 0.000 1.117 288 K CA 0.075 56.364 56.287 0.003 0.000 1.039 288 K CB 0.542 33.045 32.500 0.006 0.000 0.937 288 K HN 0.436 nan 8.250 nan 0.000 0.570 289 L N 0.325 121.545 121.223 -0.005 0.000 2.693 289 L HA 0.232 4.572 4.340 -0.000 0.000 0.235 289 L C -0.238 176.622 176.870 -0.015 0.000 1.127 289 L CA 0.229 55.063 54.840 -0.010 0.000 0.914 289 L CB 1.353 43.406 42.059 -0.010 0.000 1.193 289 L HN -0.048 nan 8.230 nan 0.000 0.502 290 T N -1.193 113.352 114.554 -0.014 0.000 2.868 290 T HA 0.315 4.665 4.350 -0.000 0.000 0.306 290 T C -0.843 173.845 174.700 -0.021 0.000 1.224 290 T CA -0.838 61.250 62.100 -0.019 0.000 1.012 290 T CB 2.395 71.251 68.868 -0.020 0.000 1.221 290 T HN -0.312 nan 8.240 nan 0.000 0.499 291 K N 2.503 122.890 120.400 -0.022 0.000 2.401 291 K HA 0.228 4.548 4.320 -0.000 0.000 0.278 291 K C 1.240 177.814 176.600 -0.044 0.000 1.018 291 K CA -0.130 56.144 56.287 -0.023 0.000 0.981 291 K CB 0.190 32.683 32.500 -0.011 0.000 0.933 291 K HN 0.479 nan 8.250 nan 0.000 0.477 292 N N 1.218 119.887 118.700 -0.052 0.000 2.494 292 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 292 N C -0.139 175.290 175.510 -0.135 0.000 1.076 292 N CA 0.264 53.262 53.050 -0.086 0.000 0.908 292 N CB 0.206 38.649 38.487 -0.072 0.000 0.967 292 N HN 0.167 nan 8.380 nan 0.000 0.449 293 L N 1.283 122.445 121.223 -0.102 0.000 2.406 293 L HA 0.427 4.767 4.340 -0.000 0.000 0.270 293 L C -1.265 175.567 176.870 -0.064 0.000 0.982 293 L CA -0.460 54.311 54.840 -0.116 0.000 0.843 293 L CB 1.762 43.759 42.059 -0.103 0.000 1.225 293 L HN -0.337 nan 8.230 nan 0.000 0.412 294 V N 5.547 125.422 119.914 -0.065 0.000 3.012 294 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 294 V C -0.727 175.370 176.094 0.006 0.000 1.166 294 V CA -0.532 61.761 62.300 -0.011 0.000 0.974 294 V CB 2.342 34.161 31.823 -0.007 0.000 1.040 294 V HN 0.521 nan 8.190 nan 0.000 0.428 295 I N 2.711 123.309 120.570 0.046 0.000 2.410 295 I HA 0.474 4.644 4.170 -0.000 0.000 0.286 295 I C -0.996 175.169 176.117 0.080 0.000 1.009 295 I CA -0.042 61.297 61.300 0.065 0.000 1.111 295 I CB 1.686 39.734 38.000 0.079 0.000 1.262 295 I HN 0.480 nan 8.210 nan 0.000 0.443 296 D N 7.446 127.888 120.400 0.071 0.000 2.441 296 D HA 0.465 5.105 4.640 -0.000 0.000 0.231 296 D C -0.605 175.747 176.300 0.088 0.000 1.073 296 D CA -0.191 53.852 54.000 0.072 0.000 0.850 296 D CB 1.171 41.995 40.800 0.040 0.000 1.062 296 D HN 0.294 nan 8.370 nan 0.000 0.524 297 I N 3.523 124.159 120.570 0.109 0.000 2.307 297 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 297 I C -0.219 176.003 176.117 0.175 0.000 1.021 297 I CA -0.749 60.623 61.300 0.121 0.000 1.224 297 I CB 0.820 38.885 38.000 0.108 0.000 1.376 297 I HN 0.280 nan 8.210 nan 0.000 0.470 298 H N 5.907 124.999 119.070 0.036 0.000 2.761 298 H HA 0.482 5.038 4.556 -0.000 0.000 0.284 298 H C 0.212 175.557 175.328 0.028 0.000 1.105 298 H CA -0.532 55.534 56.048 0.030 0.000 1.352 298 H CB 0.604 30.378 29.762 0.021 0.000 1.423 298 H HN 0.662 nan 8.280 nan 0.000 0.464 299 G N 2.487 111.250 108.800 -0.062 0.000 2.535 299 G HA2 0.163 4.123 3.960 -0.000 0.000 0.303 299 G HA3 0.163 4.123 3.960 -0.000 0.000 0.303 299 G C 0.665 175.407 174.900 -0.264 0.000 1.237 299 G CA -0.300 44.733 45.100 -0.110 0.000 0.986 299 G HN 0.600 nan 8.290 nan 0.000 0.494 300 T N -0.601 113.860 114.554 -0.155 0.000 3.035 300 T HA 0.041 4.391 4.350 -0.000 0.000 0.259 300 T C 1.848 176.496 174.700 -0.087 0.000 1.078 300 T CA 0.962 62.974 62.100 -0.147 0.000 1.132 300 T CB 0.011 68.827 68.868 -0.087 0.000 0.900 300 T HN 0.371 nan 8.240 nan 0.000 0.480 301 K N 0.148 120.519 120.400 -0.048 0.000 2.374 301 K HA 0.457 4.777 4.320 -0.000 0.000 0.202 301 K C 0.651 177.242 176.600 -0.016 0.000 1.040 301 K CA -0.263 56.011 56.287 -0.022 0.000 1.085 301 K CB 1.558 34.051 32.500 -0.012 0.000 0.873 301 K HN 0.294 nan 8.250 nan 0.000 0.539 302 G N -0.300 108.498 108.800 -0.005 0.000 2.489 302 G HA2 0.272 4.232 3.960 -0.000 0.000 0.305 302 G HA3 0.272 4.232 3.960 -0.000 0.000 0.305 302 G C -1.980 172.966 174.900 0.078 0.000 1.311 302 G CA -0.672 44.436 45.100 0.014 0.000 0.813 302 G HN -0.015 nan 8.290 nan 0.000 0.480 303 D N -0.791 119.653 120.400 0.074 0.000 2.601 303 D HA 0.709 5.349 4.640 -0.000 0.000 0.230 303 D C -0.860 175.519 176.300 0.132 0.000 1.106 303 D CA -0.388 53.694 54.000 0.138 0.000 0.873 303 D CB 2.477 43.356 40.800 0.133 0.000 1.515 303 D HN 0.292 nan 8.370 nan 0.000 0.468 304 L N 2.142 123.485 121.223 0.201 0.000 2.438 304 L HA 0.532 4.872 4.340 -0.000 0.000 0.270 304 L C -1.454 175.549 176.870 0.221 0.000 0.972 304 L CA -0.574 54.431 54.840 0.274 0.000 0.831 304 L CB 1.693 43.916 42.059 0.272 0.000 1.273 304 L HN 0.365 nan 8.230 nan 0.000 0.405 305 K N 4.996 125.552 120.400 0.261 0.000 2.482 305 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 305 K C -1.476 175.277 176.600 0.255 0.000 0.936 305 K CA -0.508 55.916 56.287 0.229 0.000 0.791 305 K CB 2.092 34.717 32.500 0.207 0.000 1.213 305 K HN 0.504 nan 8.250 nan 0.000 0.428 306 I N 2.459 123.134 120.570 0.175 0.000 2.441 306 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 306 I C -0.565 175.604 176.117 0.087 0.000 0.994 306 I CA -0.791 60.584 61.300 0.126 0.000 1.144 306 I CB 1.993 40.063 38.000 0.117 0.000 1.314 306 I HN 0.553 nan 8.210 nan 0.000 0.445 307 E N 3.173 123.400 120.200 0.046 0.000 2.292 307 E HA 0.671 5.021 4.350 -0.000 0.000 0.272 307 E C -0.702 175.878 176.600 -0.035 0.000 0.881 307 E CA -0.693 55.725 56.400 0.029 0.000 0.754 307 E CB 2.946 32.707 29.700 0.102 0.000 1.201 307 E HN 0.831 nan 8.360 nan 0.000 0.425 308 G N 0.815 109.594 108.800 -0.035 0.000 2.658 308 G HA2 0.336 4.296 3.960 -0.000 0.000 0.292 308 G HA3 0.336 4.296 3.960 -0.000 0.000 0.292 308 G C -0.506 174.376 174.900 -0.030 0.000 1.320 308 G CA -0.437 44.638 45.100 -0.041 0.000 0.933 308 G HN 0.421 nan 8.290 nan 0.000 0.476 309 D N -0.468 119.925 120.400 -0.013 0.000 2.423 309 D HA 0.283 4.923 4.640 -0.000 0.000 0.208 309 D C 1.081 177.382 176.300 0.002 0.000 1.068 309 D CA 0.527 54.524 54.000 -0.006 0.000 0.860 309 D CB 1.007 41.812 40.800 0.009 0.000 0.992 309 D HN 0.522 nan 8.370 nan 0.000 0.504 310 A N 0.438 123.271 122.820 0.022 0.000 2.291 310 A HA 0.578 4.898 4.320 -0.000 0.000 0.311 310 A C 1.253 178.813 177.584 -0.039 0.000 1.224 310 A CA -0.438 51.631 52.037 0.052 0.000 0.821 310 A CB 1.189 20.301 19.000 0.187 0.000 1.172 310 A HN 0.046 nan 8.150 nan 0.000 0.494 311 G N 0.988 109.648 108.800 -0.234 0.000 2.843 311 G HA2 0.033 3.993 3.960 -0.000 0.000 0.205 311 G HA3 0.033 3.993 3.960 -0.000 0.000 0.205 311 G C 0.025 174.679 174.900 -0.410 0.000 1.160 311 G CA 0.436 45.326 45.100 -0.349 0.000 0.819 311 G HN 0.586 nan 8.290 nan 0.000 0.516 312 F N 0.300 120.275 119.950 0.042 0.000 2.509 312 F HA 0.250 4.777 4.527 -0.000 0.000 0.344 312 F C 1.478 177.306 175.800 0.048 0.000 1.197 312 F CA -0.599 57.428 58.000 0.046 0.000 1.294 312 F CB 1.222 40.258 39.000 0.061 0.000 1.643 312 F HN -0.054 nan 8.300 nan 0.000 0.596 313 V N 1.569 121.571 119.914 0.147 0.000 2.490 313 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 313 V C 1.761 177.957 176.094 0.170 0.000 1.061 313 V CA 2.331 64.718 62.300 0.146 0.000 1.064 313 V CB -0.103 31.793 31.823 0.120 0.000 0.670 313 V HN 0.624 nan 8.190 nan 0.000 0.461 314 E N 0.637 120.906 120.200 0.115 0.000 2.085 314 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 314 E C 1.909 178.598 176.600 0.149 0.000 0.994 314 E CA 2.246 58.689 56.400 0.072 0.000 0.801 314 E CB -0.311 29.255 29.700 -0.225 0.000 0.743 314 E HN 0.697 nan 8.360 nan 0.000 0.453 315 I N 0.279 120.957 120.570 0.180 0.000 3.265 315 I HA -0.002 4.168 4.170 -0.000 0.000 0.282 315 I C 0.426 176.660 176.117 0.193 0.000 1.207 315 I CA -0.134 61.282 61.300 0.193 0.000 1.449 315 I CB 0.253 38.373 38.000 0.200 0.000 1.121 315 I HN -0.117 nan 8.210 nan 0.000 0.442 316 S N 1.765 117.593 115.700 0.214 0.000 2.576 316 S HA 0.083 4.553 4.470 -0.000 0.000 0.276 316 S C 0.077 174.810 174.600 0.222 0.000 1.339 316 S CA -0.290 58.024 58.200 0.190 0.000 1.039 316 S CB 0.589 63.883 63.200 0.156 0.000 0.902 316 S HN 0.245 nan 8.310 nan 0.000 0.516 317 N N 1.983 120.793 118.700 0.182 0.000 2.457 317 N HA 0.455 5.195 4.740 -0.000 0.000 0.250 317 N C -0.696 174.774 175.510 -0.066 0.000 0.982 317 N CA -0.394 52.805 53.050 0.249 0.000 0.941 317 N CB 0.061 38.707 38.487 0.264 0.000 1.120 317 N HN 0.510 nan 8.380 nan 0.000 0.505 318 L N 1.490 122.356 121.223 -0.595 0.000 2.693 318 L HA 0.762 5.102 4.340 -0.000 0.000 0.253 318 L C -0.315 175.985 176.870 -0.950 0.000 1.155 318 L CA -1.201 53.234 54.840 -0.676 0.000 1.026 318 L CB 0.408 42.147 42.059 -0.534 0.000 1.817 318 L HN 0.060 nan 8.230 nan 0.000 0.556 319 V N 0.497 120.058 119.914 -0.588 0.000 2.971 319 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 319 V C -1.172 174.754 176.094 -0.280 0.000 1.130 319 V CA -0.467 61.592 62.300 -0.403 0.000 0.964 319 V CB 2.499 34.069 31.823 -0.422 0.000 1.029 319 V HN 0.504 nan 8.190 nan 0.000 0.427 320 L N 3.605 124.738 121.223 -0.151 0.000 2.409 320 L HA 0.693 5.033 4.340 -0.000 0.000 0.272 320 L C -1.704 175.107 176.870 -0.098 0.000 0.980 320 L CA -0.128 54.712 54.840 0.001 0.000 0.826 320 L CB 1.622 43.892 42.059 0.352 0.000 1.268 320 L HN 0.622 nan 8.230 nan 0.000 0.407 321 Y N 5.196 125.633 120.300 0.228 0.000 2.341 321 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 321 Y C -0.487 175.590 175.900 0.295 0.000 1.014 321 Y CA -0.415 57.821 58.100 0.226 0.000 1.111 321 Y CB 1.690 40.231 38.460 0.134 0.000 1.194 321 Y HN 0.555 nan 8.280 nan 0.000 0.462 322 F N 3.598 123.727 119.950 0.297 0.000 2.599 322 F HA 0.682 5.209 4.527 -0.000 0.000 0.311 322 F C -2.256 173.707 175.800 0.271 0.000 1.076 322 F CA -1.494 56.643 58.000 0.228 0.000 0.937 322 F CB 1.710 40.796 39.000 0.143 0.000 1.282 322 F HN 0.442 nan 8.300 nan 0.000 0.460 323 Y N 3.655 123.251 120.300 -1.174 0.000 2.362 323 Y HA 0.701 5.251 4.550 -0.000 0.000 0.326 323 Y C -0.543 174.694 175.900 -1.104 0.000 1.083 323 Y CA -0.151 57.343 58.100 -1.010 0.000 1.073 323 Y CB 1.696 39.934 38.460 -0.372 0.000 1.211 323 Y HN 1.083 nan 8.280 nan 0.000 0.433 324 G N 3.900 111.855 108.800 -1.409 0.000 2.356 324 G HA2 0.232 4.192 3.960 -0.000 0.000 0.281 324 G HA3 0.232 4.192 3.960 -0.000 0.000 0.281 324 G C -1.536 173.202 174.900 -0.271 0.000 1.246 324 G CA -0.494 44.225 45.100 -0.634 0.000 0.889 324 G HN 0.979 nan 8.290 nan 0.000 0.486 325 I N -0.500 120.050 120.570 -0.034 0.000 2.347 325 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 325 I C 1.475 177.647 176.117 0.090 0.000 1.090 325 I CA -0.475 60.835 61.300 0.016 0.000 1.314 325 I CB 0.757 38.755 38.000 -0.003 0.000 1.423 325 I HN 0.637 nan 8.210 nan 0.000 0.503 326 K N 3.775 124.218 120.400 0.072 0.000 2.209 326 K HA -0.338 3.982 4.320 -0.000 0.000 0.220 326 K C 1.308 177.915 176.600 0.010 0.000 1.002 326 K CA 2.660 58.977 56.287 0.049 0.000 0.947 326 K CB -0.460 32.050 32.500 0.016 0.000 0.891 326 K HN 0.807 nan 8.250 nan 0.000 0.476 327 N N -0.738 117.963 118.700 0.002 0.000 2.400 327 N HA 0.054 4.794 4.740 -0.000 0.000 0.228 327 N C 0.858 176.357 175.510 -0.017 0.000 1.023 327 N CA 1.006 54.045 53.050 -0.018 0.000 1.150 327 N CB 0.348 38.822 38.487 -0.020 0.000 1.452 327 N HN 0.340 nan 8.380 nan 0.000 0.605 363 E N 2.674 122.865 120.200 -0.015 0.000 1.941 363 E HA 0.113 4.463 4.350 -0.000 0.000 0.275 363 E C -0.702 175.866 176.600 -0.054 0.000 1.113 363 E CA -0.037 56.352 56.400 -0.019 0.000 0.878 363 E CB 0.433 30.128 29.700 -0.008 0.000 1.070 363 E HN 0.079 nan 8.360 nan 0.000 0.399 364 Q N 2.018 121.762 119.800 -0.094 0.000 2.299 364 Q HA 0.291 4.631 4.340 -0.000 0.000 0.246 364 Q C -0.507 175.296 176.000 -0.330 0.000 0.935 364 Q CA 0.082 55.723 55.803 -0.270 0.000 0.887 364 Q CB 1.799 30.339 28.738 -0.331 0.000 1.223 364 Q HN 0.398 nan 8.270 nan 0.000 0.439 365 T N 1.589 115.847 114.554 -0.494 0.000 2.903 365 T HA 0.420 4.770 4.350 -0.000 0.000 0.299 365 T C -0.969 173.557 174.700 -0.289 0.000 1.093 365 T CA -0.691 61.254 62.100 -0.259 0.000 1.002 365 T CB 1.283 70.141 68.868 -0.018 0.000 1.127 365 T HN 0.372 nan 8.240 nan 0.000 0.488 366 M N 2.833 122.464 119.600 0.051 0.000 2.238 366 M HA 0.463 4.943 4.480 -0.000 0.000 0.350 366 M C -0.534 175.935 176.300 0.282 0.000 1.138 366 M CA -0.526 54.904 55.300 0.217 0.000 1.040 366 M CB 1.303 34.086 32.600 0.305 0.000 1.639 366 M HN 0.809 nan 8.290 nan 0.000 0.451 367 E N 3.590 124.042 120.200 0.421 0.000 2.234 367 E HA 0.559 4.909 4.350 -0.000 0.000 0.266 367 E C -2.075 174.751 176.600 0.378 0.000 0.877 367 E CA -0.732 55.921 56.400 0.421 0.000 0.758 367 E CB 1.989 32.014 29.700 0.542 0.000 1.170 367 E HN 0.418 nan 8.360 nan 0.000 0.415 368 V N 5.508 125.592 119.914 0.284 0.000 2.378 368 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 368 V C -1.200 175.035 176.094 0.234 0.000 1.016 368 V CA -0.650 61.782 62.300 0.220 0.000 0.840 368 V CB 0.922 32.855 31.823 0.183 0.000 0.994 368 V HN 0.716 nan 8.190 nan 0.000 0.431 369 F N 6.428 126.406 119.950 0.047 0.000 2.311 369 F HA 0.669 5.196 4.527 -0.000 0.000 0.371 369 F C -0.433 175.484 175.800 0.196 0.000 1.083 369 F CA -0.453 57.601 58.000 0.089 0.000 1.113 369 F CB 0.414 39.459 39.000 0.075 0.000 1.349 369 F HN 0.667 nan 8.300 nan 0.000 0.470 370 H N 5.111 123.932 119.070 -0.415 0.000 2.806 370 H HA 0.562 5.118 4.556 -0.000 0.000 0.367 370 H C -1.877 173.229 175.328 -0.371 0.000 1.136 370 H CA -0.952 54.910 56.048 -0.311 0.000 1.178 370 H CB 1.736 31.384 29.762 -0.189 0.000 1.718 370 H HN 0.654 nan 8.280 nan 0.000 0.540 371 L N 5.451 126.117 121.223 -0.928 0.000 2.445 371 L HA 0.382 4.722 4.340 -0.000 0.000 0.252 371 L C 0.116 176.600 176.870 -0.643 0.000 1.105 371 L CA -0.611 53.818 54.840 -0.684 0.000 0.943 371 L CB 0.144 41.877 42.059 -0.543 0.000 1.277 371 L HN 0.641 nan 8.230 nan 0.000 0.465 372 R N 4.132 124.229 120.500 -0.671 0.000 2.466 372 R HA -0.168 4.172 4.340 -0.000 0.000 0.280 372 R C 0.656 176.929 176.300 -0.045 0.000 0.926 372 R CA 1.155 57.134 56.100 -0.201 0.000 1.127 372 R CB 0.034 30.320 30.300 -0.022 0.000 0.871 372 R HN 0.840 nan 8.270 nan 0.000 0.421 373 N N 2.458 121.190 118.700 0.053 0.000 2.650 373 N HA -0.334 4.406 4.740 -0.000 0.000 0.272 373 N C -1.448 174.120 175.510 0.097 0.000 1.058 373 N CA 0.525 53.617 53.050 0.069 0.000 0.765 373 N CB -0.864 37.653 38.487 0.051 0.000 0.902 373 N HN 0.520 nan 8.380 nan 0.000 0.551 374 Y N 1.757 122.052 120.300 -0.009 0.000 2.387 374 Y HA 0.453 5.003 4.550 -0.000 0.000 0.336 374 Y C -0.326 175.592 175.900 0.032 0.000 1.067 374 Y CA -1.950 56.149 58.100 -0.002 0.000 1.114 374 Y CB 1.240 39.700 38.460 -0.000 0.000 1.208 374 Y HN 0.322 nan 8.280 nan 0.000 0.458 375 N N 3.298 121.734 118.700 -0.439 0.000 3.083 375 N HA 0.038 4.778 4.740 -0.000 0.000 0.260 375 N C 0.524 175.617 175.510 -0.695 0.000 1.163 375 N CA 0.554 53.357 53.050 -0.411 0.000 1.060 375 N CB 0.260 38.611 38.487 -0.226 0.000 1.345 375 N HN 0.803 nan 8.380 nan 0.000 0.515 376 S N 0.765 116.065 115.700 -0.667 0.000 2.383 376 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 376 S C 1.893 176.429 174.600 -0.106 0.000 1.030 376 S CA 1.023 59.015 58.200 -0.346 0.000 1.002 376 S CB -0.466 62.777 63.200 0.072 0.000 0.829 376 S HN 0.177 nan 8.310 nan 0.000 0.467 377 V N 1.714 121.586 119.914 -0.069 0.000 2.220 377 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 377 V C 2.653 178.713 176.094 -0.056 0.000 1.056 377 V CA 2.301 64.605 62.300 0.007 0.000 1.016 377 V CB -0.736 31.087 31.823 -0.000 0.000 0.639 377 V HN 0.542 nan 8.190 nan 0.000 0.446 378 V N -0.012 119.818 119.914 -0.140 0.000 2.500 378 V HA 0.056 4.176 4.120 -0.000 0.000 0.243 378 V C 2.593 178.596 176.094 -0.151 0.000 1.039 378 V CA 1.423 63.623 62.300 -0.166 0.000 1.053 378 V CB -1.307 30.409 31.823 -0.179 0.000 0.695 378 V HN 0.600 nan 8.190 nan 0.000 0.463 379 G N 1.139 109.806 108.800 -0.222 0.000 2.574 379 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.220 379 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.220 379 G C 1.411 176.311 174.900 -0.001 0.000 1.173 379 G CA 1.617 46.610 45.100 -0.177 0.000 0.772 379 G HN 0.513 nan 8.290 nan 0.000 0.585 380 N N 0.746 119.465 118.700 0.031 0.000 2.018 380 N HA -0.126 4.614 4.740 -0.000 0.000 0.196 380 N C 2.120 177.699 175.510 0.115 0.000 1.043 380 N CA 1.371 54.502 53.050 0.134 0.000 0.856 380 N CB -0.537 38.052 38.487 0.171 0.000 1.042 380 N HN 0.254 nan 8.380 nan 0.000 0.423 381 I N 1.127 121.736 120.570 0.065 0.000 2.151 381 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 381 I C 2.226 178.417 176.117 0.123 0.000 1.080 381 I CA 0.600 61.943 61.300 0.071 0.000 1.339 381 I CB -1.247 36.673 38.000 -0.133 0.000 1.039 381 I HN 0.142 nan 8.210 nan 0.000 0.409 382 L N 1.336 122.568 121.223 0.015 0.000 1.997 382 L HA -0.276 4.064 4.340 -0.000 0.000 0.227 382 L C 2.452 179.395 176.870 0.121 0.000 1.087 382 L CA 2.009 56.855 54.840 0.011 0.000 0.797 382 L CB -1.077 40.974 42.059 -0.014 0.000 0.902 382 L HN 0.229 nan 8.230 nan 0.000 0.441 383 R N -0.823 119.757 120.500 0.133 0.000 2.397 383 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 383 R C 1.873 178.275 176.300 0.170 0.000 1.102 383 R CA 0.833 57.024 56.100 0.152 0.000 1.040 383 R CB -0.274 30.118 30.300 0.154 0.000 0.844 383 R HN 0.523 nan 8.270 nan 0.000 0.478 384 I N -1.677 119.004 120.570 0.186 0.000 4.070 384 I HA -0.048 4.122 4.170 -0.000 0.000 0.328 384 I C 0.643 176.815 176.117 0.092 0.000 1.298 384 I CA 0.330 61.724 61.300 0.157 0.000 1.173 384 I CB 0.358 38.444 38.000 0.143 0.000 1.051 384 I HN 0.146 nan 8.210 nan 0.000 0.409 385 Y N 1.226 121.524 120.300 -0.004 0.000 2.497 385 Y HA 0.046 4.596 4.550 -0.000 0.000 0.265 385 Y C 2.193 178.139 175.900 0.077 0.000 1.111 385 Y CA 0.561 58.600 58.100 -0.103 0.000 1.288 385 Y CB 0.329 38.540 38.460 -0.415 0.000 1.082 385 Y HN 0.111 nan 8.280 nan 0.000 0.536 386 E N -0.786 119.563 120.200 0.248 0.000 2.011 386 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 386 E C 2.224 178.970 176.600 0.242 0.000 0.980 386 E CA 1.074 57.624 56.400 0.250 0.000 0.814 386 E CB -0.436 29.384 29.700 0.198 0.000 0.775 386 E HN 0.092 nan 8.360 nan 0.000 0.454 387 S N 0.615 116.457 115.700 0.236 0.000 2.429 387 S HA -0.284 4.186 4.470 -0.000 0.000 0.251 387 S C 1.955 176.766 174.600 0.352 0.000 1.104 387 S CA 1.714 60.099 58.200 0.310 0.000 1.130 387 S CB -0.416 63.000 63.200 0.360 0.000 1.000 387 S HN 0.175 nan 8.310 nan 0.000 0.449 388 I N 1.184 121.851 120.570 0.163 0.000 2.133 388 I HA -0.155 4.015 4.170 -0.000 0.000 0.238 388 I C 2.668 178.895 176.117 0.182 0.000 1.074 388 I CA 1.159 62.472 61.300 0.022 0.000 1.342 388 I CB -0.671 37.185 38.000 -0.239 0.000 1.053 388 I HN 0.353 nan 8.210 nan 0.000 0.404 389 A N 0.678 123.630 122.820 0.218 0.000 1.896 389 A HA -0.340 3.980 4.320 -0.000 0.000 0.220 389 A C 1.983 179.695 177.584 0.213 0.000 1.206 389 A CA 2.495 54.610 52.037 0.130 0.000 0.647 389 A CB -0.960 18.177 19.000 0.229 0.000 0.828 389 A HN 0.425 nan 8.150 nan 0.000 0.455 390 D N -1.621 118.932 120.400 0.254 0.000 2.242 390 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 390 D C 1.736 178.192 176.300 0.259 0.000 1.005 390 D CA 2.129 56.275 54.000 0.242 0.000 0.856 390 D CB -0.834 40.115 40.800 0.248 0.000 1.001 390 D HN 0.609 nan 8.370 nan 0.000 0.452 391 Y N 0.824 121.223 120.300 0.166 0.000 2.151 391 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 391 Y C 2.468 178.485 175.900 0.195 0.000 1.166 391 Y CA 2.390 60.582 58.100 0.153 0.000 1.163 391 Y CB -0.450 38.167 38.460 0.261 0.000 0.974 391 Y HN 0.169 nan 8.280 nan 0.000 0.511 392 H N -0.216 119.059 119.070 0.342 0.000 2.340 392 H HA -0.251 4.305 4.556 -0.000 0.000 0.294 392 H C 1.571 176.974 175.328 0.126 0.000 1.056 392 H CA 2.349 58.486 56.048 0.149 0.000 1.185 392 H CB -1.277 28.343 29.762 -0.238 0.000 1.379 392 H HN 0.401 nan 8.280 nan 0.000 0.540 393 F N -0.228 119.543 119.950 -0.299 0.000 2.788 393 F HA 0.113 4.639 4.527 -0.000 0.000 0.300 393 F C 0.042 175.734 175.800 -0.180 0.000 1.229 393 F CA -0.410 57.363 58.000 -0.377 0.000 1.446 393 F CB 0.190 39.074 39.000 -0.193 0.000 1.118 393 F HN 0.016 nan 8.300 nan 0.000 0.579 414 F N 2.168 122.182 119.950 0.106 0.000 2.545 414 F HA 0.108 4.635 4.527 -0.000 0.000 0.348 414 F C 0.548 176.330 175.800 -0.029 0.000 1.163 414 F CA 0.173 58.172 58.000 -0.002 0.000 1.331 414 F CB 0.886 39.790 39.000 -0.161 0.000 1.138 414 F HN 0.717 nan 8.300 nan 0.000 0.602 415 D N 0.746 121.066 120.400 -0.132 0.000 2.652 415 D HA 0.107 4.747 4.640 -0.000 0.000 0.261 415 D C -0.375 175.668 176.300 -0.428 0.000 1.024 415 D CA 0.880 54.754 54.000 -0.209 0.000 0.958 415 D CB 0.150 40.901 40.800 -0.081 0.000 1.113 415 D HN 0.499 nan 8.370 nan 0.000 0.471 416 K N -0.862 119.130 120.400 -0.681 0.000 2.579 416 K HA 0.285 4.605 4.320 -0.000 0.000 0.284 416 K C -0.133 175.973 176.600 -0.824 0.000 0.990 416 K CA -0.783 55.142 56.287 -0.604 0.000 0.880 416 K CB 1.778 34.088 32.500 -0.318 0.000 1.488 416 K HN -0.161 nan 8.250 nan 0.000 0.425 417 Q N 0.628 120.084 119.800 -0.573 0.000 2.212 417 Q HA 0.037 4.377 4.340 -0.000 0.000 0.199 417 Q C 0.973 176.887 176.000 -0.143 0.000 0.950 417 Q CA 1.676 57.276 55.803 -0.337 0.000 0.863 417 Q CB -0.239 28.406 28.738 -0.156 0.000 0.944 417 Q HN 0.954 nan 8.270 nan 0.000 0.465 418 G N 0.938 109.610 108.800 -0.213 0.000 2.665 418 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.326 418 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.326 418 G C 0.328 175.072 174.900 -0.260 0.000 1.231 418 G CA 0.700 45.587 45.100 -0.354 0.000 0.992 418 G HN 0.490 nan 8.290 nan 0.000 0.549 419 F N 2.139 122.062 119.950 -0.044 0.000 2.639 419 F HA 0.389 4.916 4.527 -0.000 0.000 0.300 419 F C 1.691 177.433 175.800 -0.096 0.000 1.109 419 F CA -0.432 57.485 58.000 -0.138 0.000 1.335 419 F CB 0.359 39.216 39.000 -0.237 0.000 1.014 419 F HN 0.030 nan 8.300 nan 0.000 0.537 420 R N -0.304 120.309 120.500 0.188 0.000 2.539 420 R HA 0.162 4.502 4.340 -0.000 0.000 0.275 420 R C 0.540 176.976 176.300 0.227 0.000 1.077 420 R CA -0.229 56.004 56.100 0.221 0.000 1.097 420 R CB 0.569 31.012 30.300 0.238 0.000 1.018 420 R HN 0.134 nan 8.270 nan 0.000 0.483 421 F N 0.901 120.929 119.950 0.130 0.000 2.270 421 F HA -0.026 4.501 4.527 -0.000 0.000 0.295 421 F C 0.598 176.482 175.800 0.141 0.000 1.087 421 F CA 0.901 58.977 58.000 0.125 0.000 1.365 421 F CB 0.332 39.362 39.000 0.050 0.000 1.056 421 F HN 0.506 nan 8.300 nan 0.000 0.506 422 E N -1.073 119.292 120.200 0.275 0.000 2.259 422 E HA 0.636 4.986 4.350 -0.000 0.000 0.257 422 E C 0.554 177.233 176.600 0.132 0.000 0.998 422 E CA -0.310 56.201 56.400 0.185 0.000 0.866 422 E CB 0.384 30.168 29.700 0.139 0.000 1.220 422 E HN 0.174 nan 8.360 nan 0.000 0.415 423 G N -0.590 108.264 108.800 0.090 0.000 2.484 423 G HA2 0.122 4.082 3.960 -0.000 0.000 0.225 423 G HA3 0.122 4.082 3.960 -0.000 0.000 0.225 423 G C -0.994 173.963 174.900 0.095 0.000 1.250 423 G CA -0.267 44.799 45.100 -0.057 0.000 0.926 423 G HN 1.002 nan 8.290 nan 0.000 0.581 424 F N -2.788 117.321 119.950 0.265 0.000 2.770 424 F HA 0.759 5.286 4.527 -0.000 0.000 0.313 424 F C -2.889 172.910 175.800 -0.003 0.000 1.154 424 F CA -1.968 56.073 58.000 0.069 0.000 0.923 424 F CB 0.752 39.755 39.000 0.006 0.000 1.301 424 F HN 0.595 nan 8.300 nan 0.000 0.449 425 P HA 0.358 nan 4.420 nan 0.000 0.278 425 P C -0.546 176.796 177.300 0.070 0.000 1.238 425 P CA 0.003 63.084 63.100 -0.031 0.000 0.794 425 P CB 1.679 33.333 31.700 -0.076 0.000 0.955 426 T N -1.629 112.887 114.554 -0.063 0.000 2.841 426 T HA 0.392 4.742 4.350 -0.000 0.000 0.276 426 T C 1.008 175.790 174.700 0.135 0.000 1.003 426 T CA -0.441 61.681 62.100 0.036 0.000 0.995 426 T CB 0.063 68.866 68.868 -0.109 0.000 1.260 426 T HN 0.003 nan 8.240 nan 0.000 0.581 427 F N 0.564 120.414 119.950 -0.167 0.000 2.269 427 F HA 0.126 4.653 4.527 -0.000 0.000 0.301 427 F C 2.444 177.989 175.800 -0.425 0.000 1.082 427 F CA 0.767 58.634 58.000 -0.223 0.000 1.360 427 F CB -1.010 37.887 39.000 -0.171 0.000 1.041 427 F HN 0.596 nan 8.300 nan 0.000 0.512 428 K N 0.784 121.015 120.400 -0.283 0.000 2.032 428 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 428 K C 1.705 178.173 176.600 -0.220 0.000 1.048 428 K CA 1.926 57.961 56.287 -0.420 0.000 0.927 428 K CB -0.381 31.944 32.500 -0.292 0.000 0.712 428 K HN 0.054 nan 8.250 nan 0.000 0.441 429 D N 0.327 120.641 120.400 -0.144 0.000 2.087 429 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 429 D C 1.905 178.178 176.300 -0.044 0.000 0.993 429 D CA 1.722 55.664 54.000 -0.096 0.000 0.828 429 D CB -0.560 40.173 40.800 -0.111 0.000 0.968 429 D HN 0.368 nan 8.370 nan 0.000 0.448 430 A N 0.725 123.553 122.820 0.013 0.000 1.971 430 A HA -0.238 4.082 4.320 -0.000 0.000 0.222 430 A C 2.317 180.046 177.584 0.242 0.000 1.182 430 A CA 1.391 53.544 52.037 0.193 0.000 0.649 430 A CB -0.795 18.236 19.000 0.052 0.000 0.818 430 A HN 0.191 nan 8.150 nan 0.000 0.458 431 I N -0.078 120.493 120.570 0.001 0.000 2.162 431 I HA -0.203 3.967 4.170 -0.000 0.000 0.238 431 I C 2.343 178.515 176.117 0.092 0.000 1.076 431 I CA 1.227 62.530 61.300 0.005 0.000 1.353 431 I CB -0.234 37.675 38.000 -0.152 0.000 1.063 431 I HN 0.389 nan 8.210 nan 0.000 0.408 432 I N -0.319 120.249 120.570 -0.003 0.000 2.074 432 I HA -0.377 3.793 4.170 -0.000 0.000 0.238 432 I C 2.502 178.649 176.117 0.049 0.000 1.037 432 I CA 1.475 62.759 61.300 -0.026 0.000 1.301 432 I CB -0.923 37.017 38.000 -0.099 0.000 1.016 432 I HN 0.267 nan 8.210 nan 0.000 0.400 433 L N 0.716 121.970 121.223 0.052 0.000 2.021 433 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 433 L C 2.509 179.493 176.870 0.191 0.000 1.074 433 L CA 2.129 56.985 54.840 0.026 0.000 0.760 433 L CB -1.095 40.820 42.059 -0.239 0.000 0.889 433 L HN 0.212 nan 8.230 nan 0.000 0.433 434 H N -0.682 118.547 119.070 0.265 0.000 2.265 434 H HA -0.147 4.409 4.556 -0.000 0.000 0.295 434 H C 2.477 177.892 175.328 0.145 0.000 1.084 434 H CA 2.413 58.612 56.048 0.252 0.000 1.261 434 H CB -0.006 29.860 29.762 0.174 0.000 1.360 434 H HN 0.239 nan 8.280 nan 0.000 0.487 435 R N -0.344 120.293 120.500 0.227 0.000 2.148 435 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 435 R C 2.158 178.522 176.300 0.108 0.000 1.103 435 R CA 1.102 57.284 56.100 0.137 0.000 0.983 435 R CB -0.166 30.186 30.300 0.087 0.000 0.874 435 R HN 0.293 nan 8.270 nan 0.000 0.451 436 L N -0.034 121.251 121.223 0.102 0.000 2.313 436 L HA 0.032 4.372 4.340 -0.000 0.000 0.214 436 L C 1.617 178.552 176.870 0.109 0.000 1.119 436 L CA 1.352 56.248 54.840 0.095 0.000 0.809 436 L CB 0.078 42.193 42.059 0.092 0.000 0.933 436 L HN 0.039 nan 8.230 nan 0.000 0.449 437 I N -0.118 120.529 120.570 0.128 0.000 2.406 437 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 437 I C 2.034 178.287 176.117 0.227 0.000 1.122 437 I CA 1.118 62.514 61.300 0.159 0.000 1.431 437 I CB -0.337 37.762 38.000 0.165 0.000 1.087 437 I HN 0.277 nan 8.210 nan 0.000 0.424 438 D N 0.964 121.480 120.400 0.195 0.000 2.133 438 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 438 D C 2.230 178.647 176.300 0.195 0.000 0.997 438 D CA 1.508 55.631 54.000 0.205 0.000 0.840 438 D CB -0.006 40.865 40.800 0.119 0.000 0.947 438 D HN 0.304 nan 8.370 nan 0.000 0.452 439 A N 0.082 122.982 122.820 0.134 0.000 1.863 439 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 439 A C 2.620 180.255 177.584 0.085 0.000 1.233 439 A CA 2.525 54.620 52.037 0.097 0.000 0.655 439 A CB -1.267 17.785 19.000 0.086 0.000 0.839 439 A HN 0.190 nan 8.150 nan 0.000 0.454 440 V N -1.363 118.591 119.914 0.065 0.000 2.277 440 V HA -0.349 3.771 4.120 -0.000 0.000 0.253 440 V C 2.359 178.394 176.094 -0.098 0.000 1.067 440 V CA 2.591 64.872 62.300 -0.032 0.000 1.047 440 V CB -0.957 30.767 31.823 -0.164 0.000 0.649 440 V HN 0.576 nan 8.190 nan 0.000 0.447 441 F N -0.472 119.470 119.950 -0.012 0.000 2.084 441 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 441 F C 2.712 178.501 175.800 -0.017 0.000 1.111 441 F CA 1.882 59.865 58.000 -0.027 0.000 1.224 441 F CB -0.326 38.655 39.000 -0.032 0.000 0.991 441 F HN -0.105 nan 8.300 nan 0.000 0.471 442 R N -0.136 120.481 120.500 0.194 0.000 2.096 442 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 442 R C 2.551 178.888 176.300 0.062 0.000 1.127 442 R CA 1.418 57.581 56.100 0.105 0.000 0.968 442 R CB -0.532 29.815 30.300 0.078 0.000 0.861 442 R HN 0.296 nan 8.270 nan 0.000 0.440 443 S N 1.061 116.788 115.700 0.044 0.000 2.380 443 S HA -0.252 4.218 4.470 -0.000 0.000 0.217 443 S C 1.733 176.334 174.600 0.001 0.000 1.036 443 S CA 2.069 60.274 58.200 0.010 0.000 1.050 443 S CB -0.607 62.586 63.200 -0.012 0.000 1.016 443 S HN 0.448 nan 8.310 nan 0.000 0.419 444 D N 0.888 121.278 120.400 -0.016 0.000 2.160 444 D HA -0.262 4.378 4.640 -0.000 0.000 0.189 444 D C 2.090 178.394 176.300 0.007 0.000 1.003 444 D CA 2.371 56.359 54.000 -0.020 0.000 0.846 444 D CB -0.662 40.112 40.800 -0.043 0.000 0.949 444 D HN 0.598 nan 8.370 nan 0.000 0.446 445 K N -0.102 120.320 120.400 0.037 0.000 2.074 445 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 445 K C 1.995 178.609 176.600 0.022 0.000 1.048 445 K CA 1.748 58.057 56.287 0.038 0.000 0.926 445 K CB -0.097 32.436 32.500 0.055 0.000 0.713 445 K HN 0.368 nan 8.250 nan 0.000 0.444 446 E N 0.146 120.358 120.200 0.021 0.000 2.482 446 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 446 E C -0.223 176.380 176.600 0.004 0.000 1.047 446 E CA 0.239 56.647 56.400 0.012 0.000 0.869 446 E CB 0.143 29.852 29.700 0.014 0.000 0.836 446 E HN 0.278 nan 8.360 nan 0.000 0.520 447 E N 0.954 121.154 120.200 -0.001 0.000 2.360 447 E HA -0.200 4.149 4.350 -0.000 0.000 0.238 447 E C -1.040 175.553 176.600 -0.011 0.000 1.186 447 E CA 0.737 57.132 56.400 -0.009 0.000 0.719 447 E CB -0.821 28.875 29.700 -0.006 0.000 1.236 447 E HN 0.105 nan 8.360 nan 0.000 0.386 448 K N -0.642 119.750 120.400 -0.012 0.000 2.477 448 K HA 0.434 4.754 4.320 -0.000 0.000 0.255 448 K C -0.769 175.818 176.600 -0.022 0.000 0.952 448 K CA -0.863 55.416 56.287 -0.013 0.000 0.826 448 K CB 2.050 34.548 32.500 -0.004 0.000 1.331 448 K HN -0.122 nan 8.250 nan 0.000 0.437 449 T N 3.139 117.678 114.554 -0.025 0.000 2.762 449 T HA 0.342 4.692 4.350 -0.000 0.000 0.303 449 T C -0.244 174.447 174.700 -0.016 0.000 0.977 449 T CA -0.590 61.489 62.100 -0.034 0.000 0.961 449 T CB -0.235 68.609 68.868 -0.041 0.000 0.944 449 T HN 0.268 nan 8.240 nan 0.000 0.481 450 L N 2.669 123.885 121.223 -0.011 0.000 2.343 450 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 450 L C 0.208 177.091 176.870 0.021 0.000 1.056 450 L CA -1.362 53.483 54.840 0.008 0.000 0.804 450 L CB 0.522 42.590 42.059 0.015 0.000 1.203 450 L HN 0.412 nan 8.230 nan 0.000 0.440 451 D N 1.045 121.464 120.400 0.032 0.000 2.295 451 D HA 0.187 4.826 4.640 -0.000 0.000 0.248 451 D C 0.128 176.463 176.300 0.059 0.000 1.154 451 D CA -0.511 53.519 54.000 0.050 0.000 0.857 451 D CB 1.860 42.688 40.800 0.047 0.000 1.117 451 D HN 0.266 nan 8.370 nan 0.000 0.468 452 V N 2.419 122.385 119.914 0.086 0.000 3.023 452 V HA 0.044 4.164 4.120 -0.000 0.000 0.384 452 V C 1.381 177.532 176.094 0.095 0.000 1.289 452 V CA 0.201 62.557 62.300 0.093 0.000 1.383 452 V CB -0.589 31.305 31.823 0.120 0.000 1.388 452 V HN 0.729 nan 8.190 nan 0.000 0.551 453 S N -1.224 114.520 115.700 0.074 0.000 2.582 453 S HA 0.223 4.693 4.470 -0.000 0.000 0.234 453 S C 1.239 175.854 174.600 0.027 0.000 0.961 453 S CA -0.206 58.032 58.200 0.063 0.000 0.953 453 S CB 0.272 63.518 63.200 0.077 0.000 0.800 453 S HN 0.410 nan 8.310 nan 0.000 0.471 454 K N 1.405 121.812 120.400 0.010 0.000 2.436 454 K HA 0.430 4.750 4.320 -0.000 0.000 0.198 454 K C 1.681 178.262 176.600 -0.031 0.000 1.174 454 K CA 0.427 56.712 56.287 -0.002 0.000 0.951 454 K CB -0.308 32.199 32.500 0.012 0.000 1.040 454 K HN 0.446 nan 8.250 nan 0.000 0.536 455 I N 1.221 121.766 120.570 -0.041 0.000 2.113 455 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 455 I C 1.792 177.817 176.117 -0.153 0.000 1.057 455 I CA 1.969 63.224 61.300 -0.074 0.000 1.314 455 I CB -0.503 37.469 38.000 -0.047 0.000 1.022 455 I HN 0.138 nan 8.210 nan 0.000 0.408 456 M N 0.955 120.388 119.600 -0.278 0.000 2.514 456 M HA -0.031 4.449 4.480 -0.000 0.000 0.259 456 M C 1.053 177.272 176.300 -0.134 0.000 1.073 456 M CA 1.302 56.392 55.300 -0.349 0.000 1.049 456 M CB -2.254 30.040 32.600 -0.511 0.000 1.392 456 M HN 0.394 nan 8.290 nan 0.000 0.466 457 I N 0.000 120.528 120.570 -0.069 0.000 2.984 457 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 457 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 457 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 457 I HN 0.000 nan 8.210 nan 0.000 0.494