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 3hfp_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.346 175.328 0.029 0.000 0.993 4 H CA 0.000 56.066 56.048 0.029 0.000 1.023 4 H CB 0.000 29.762 29.762 0.001 0.000 1.292 5 W N 1.715 123.073 121.300 0.097 0.000 2.209 5 W HA 0.421 5.074 4.660 -0.011 0.000 0.344 5 W C -0.478 176.057 176.519 0.027 0.000 1.285 5 W CA 0.624 57.978 57.345 0.015 0.000 1.267 5 W CB -0.273 28.988 29.460 -0.333 0.000 1.167 5 W HN 0.695 nan 8.180 nan 0.000 0.574 6 G N 1.869 110.808 108.800 0.232 0.000 2.827 6 G HA2 0.403 4.333 3.960 -0.049 0.000 0.202 6 G HA3 0.403 4.333 3.960 -0.049 0.000 0.202 6 G C -1.518 173.324 174.900 -0.096 0.000 1.185 6 G CA -0.668 44.367 45.100 -0.108 0.000 0.920 6 G HN 0.500 nan 8.290 nan 0.000 0.550 7 Y N 0.507 120.801 120.300 -0.009 0.000 2.626 7 Y HA 0.431 4.943 4.550 -0.062 0.000 0.248 7 Y C 1.538 177.384 175.900 -0.090 0.000 1.147 7 Y CA -0.065 58.028 58.100 -0.012 0.000 1.219 7 Y CB 1.261 39.701 38.460 -0.032 0.000 1.279 7 Y HN 0.645 nan 8.280 nan 0.000 0.541 8 G N 0.014 108.816 108.800 0.003 0.000 2.557 8 G HA2 0.137 4.068 3.960 -0.049 0.000 0.292 8 G HA3 0.137 4.068 3.960 -0.049 0.000 0.292 8 G C 0.695 175.560 174.900 -0.058 0.000 1.237 8 G CA -0.384 44.712 45.100 -0.006 0.000 0.978 8 G HN 0.089 nan 8.290 nan 0.000 0.498 9 K N -1.150 119.195 120.400 -0.092 0.000 2.228 9 K HA -0.171 4.120 4.320 -0.049 0.000 0.205 9 K C 1.670 178.006 176.600 -0.439 0.000 1.045 9 K CA 1.979 58.113 56.287 -0.255 0.000 0.931 9 K CB -0.206 32.092 32.500 -0.337 0.000 0.727 9 K HN 0.675 nan 8.250 nan 0.000 0.458 10 H N -2.364 116.601 119.070 -0.174 0.000 3.058 10 H HA 0.187 4.712 4.556 -0.052 0.000 0.258 10 H C 0.237 175.132 175.328 -0.723 0.000 1.015 10 H CA 0.512 56.301 56.048 -0.432 0.000 1.210 10 H CB 0.493 30.129 29.762 -0.210 0.000 1.481 10 H HN 0.333 nan 8.280 nan 0.000 0.492 11 N N -0.301 118.238 118.700 -0.268 0.000 2.143 11 N HA 0.119 4.829 4.740 -0.049 0.000 0.229 11 N C 0.794 176.407 175.510 0.171 0.000 1.294 11 N CA 0.259 53.273 53.050 -0.060 0.000 0.883 11 N CB 0.092 38.590 38.487 0.019 0.000 1.148 11 N HN 0.149 nan 8.380 nan 0.000 0.511 12 G N 1.354 110.165 108.800 0.018 0.000 2.611 12 G HA2 0.273 4.204 3.960 -0.049 0.000 0.273 12 G HA3 0.273 4.204 3.960 -0.049 0.000 0.273 12 G C -1.484 173.001 174.900 -0.692 0.000 1.305 12 G CA -1.061 43.968 45.100 -0.119 0.000 1.010 12 G HN -0.073 nan 8.290 nan 0.000 0.509 13 P HA -0.091 nan 4.420 nan 0.000 0.217 13 P C 1.284 178.057 177.300 -0.879 0.000 1.148 13 P CA 1.269 63.251 63.100 -1.864 0.000 0.834 13 P CB 0.244 31.263 31.700 -1.135 0.000 0.783 14 E N -2.433 117.498 120.200 -0.449 0.000 2.502 14 E HA -0.081 4.240 4.350 -0.049 0.000 0.194 14 E C 1.400 177.916 176.600 -0.140 0.000 1.062 14 E CA 0.427 56.690 56.400 -0.229 0.000 0.867 14 E CB -0.253 29.320 29.700 -0.213 0.000 0.888 14 E HN 0.468 nan 8.360 nan 0.000 0.510 15 H N -2.138 116.881 119.070 -0.085 0.000 2.648 15 H HA 0.010 4.538 4.556 -0.047 0.000 0.265 15 H C 0.736 176.146 175.328 0.136 0.000 0.961 15 H CA 0.057 56.126 56.048 0.036 0.000 1.185 15 H CB 0.306 30.102 29.762 0.057 0.000 1.449 15 H HN 0.286 nan 8.280 nan 0.000 0.523 16 W N 1.779 123.162 121.300 0.139 0.000 2.374 16 W HA -0.138 4.493 4.660 -0.047 0.000 0.288 16 W C 2.436 179.025 176.519 0.118 0.000 1.218 16 W CA 1.374 58.798 57.345 0.132 0.000 1.245 16 W CB -1.165 28.325 29.460 0.050 0.000 1.126 16 W HN 0.557 nan 8.180 nan 0.000 0.545 17 H N -0.506 118.730 119.070 0.276 0.000 2.421 17 H HA -0.059 4.467 4.556 -0.049 0.000 0.298 17 H C 1.874 177.259 175.328 0.095 0.000 1.087 17 H CA 1.955 58.100 56.048 0.161 0.000 1.330 17 H CB -0.684 29.124 29.762 0.077 0.000 1.388 17 H HN 0.010 nan 8.280 nan 0.000 0.526 18 K N 0.018 120.007 120.400 -0.686 0.000 2.032 18 K HA -0.155 4.136 4.320 -0.049 0.000 0.209 18 K C 1.519 177.981 176.600 -0.229 0.000 1.048 18 K CA 1.814 57.835 56.287 -0.443 0.000 0.927 18 K CB -0.050 32.218 32.500 -0.387 0.000 0.712 18 K HN 0.323 nan 8.250 nan 0.000 0.441 19 D N -1.072 119.184 120.400 -0.240 0.000 2.271 19 D HA 0.028 4.638 4.640 -0.049 0.000 0.206 19 D C -0.383 175.476 176.300 -0.735 0.000 0.967 19 D CA 0.722 54.420 54.000 -0.502 0.000 0.867 19 D CB 0.375 40.778 40.800 -0.661 0.000 0.960 19 D HN -0.003 nan 8.370 nan 0.000 0.509 20 F N -0.496 119.433 119.950 -0.034 0.000 2.686 20 F HA 0.315 4.811 4.527 -0.051 0.000 0.365 20 F C -1.815 174.006 175.800 0.035 0.000 1.196 20 F CA -1.985 55.999 58.000 -0.026 0.000 1.198 20 F CB 1.991 40.940 39.000 -0.086 0.000 1.454 20 F HN -0.212 nan 8.300 nan 0.000 0.539 21 P HA -0.135 nan 4.420 nan 0.000 0.221 21 P C 1.930 179.309 177.300 0.132 0.000 1.145 21 P CA 1.122 64.303 63.100 0.135 0.000 0.795 21 P CB 0.421 32.166 31.700 0.076 0.000 0.775 22 I N -0.850 119.798 120.570 0.128 0.000 2.916 22 I HA -0.176 3.964 4.170 -0.049 0.000 0.267 22 I C 1.896 178.079 176.117 0.110 0.000 1.263 22 I CA 0.452 61.812 61.300 0.100 0.000 1.471 22 I CB -0.284 37.764 38.000 0.080 0.000 1.089 22 I HN -0.113 nan 8.210 nan 0.000 0.468 23 A N 0.344 123.258 122.820 0.157 0.000 2.042 23 A HA -0.264 4.026 4.320 -0.049 0.000 0.222 23 A C 2.050 179.699 177.584 0.108 0.000 1.167 23 A CA 1.765 53.904 52.037 0.170 0.000 0.649 23 A CB -0.385 18.778 19.000 0.271 0.000 0.809 23 A HN 0.501 nan 8.150 nan 0.000 0.457 24 K N -0.720 119.730 120.400 0.083 0.000 2.514 24 K HA 0.247 4.537 4.320 -0.049 0.000 0.207 24 K C 0.929 177.549 176.600 0.034 0.000 1.035 24 K CA 0.128 56.434 56.287 0.032 0.000 1.113 24 K CB 0.675 33.172 32.500 -0.003 0.000 0.846 24 K HN 0.404 nan 8.250 nan 0.000 0.491 25 G N 0.774 109.606 108.800 0.052 0.000 2.553 25 G HA2 -0.025 3.905 3.960 -0.049 0.000 0.278 25 G HA3 -0.025 3.905 3.960 -0.049 0.000 0.278 25 G C 0.545 175.474 174.900 0.047 0.000 1.349 25 G CA -0.276 44.854 45.100 0.049 0.000 1.037 25 G HN 0.056 nan 8.290 nan 0.000 0.508 26 E N -0.566 119.664 120.200 0.050 0.000 2.385 26 E HA -0.009 4.312 4.350 -0.049 0.000 0.194 26 E C 1.454 178.098 176.600 0.074 0.000 1.013 26 E CA 0.387 56.819 56.400 0.052 0.000 0.866 26 E CB 0.228 29.956 29.700 0.045 0.000 0.832 26 E HN 0.640 nan 8.360 nan 0.000 0.500 27 R N 0.463 121.018 120.500 0.092 0.000 2.701 27 R HA 0.261 4.572 4.340 -0.049 0.000 0.281 27 R C -0.218 176.180 176.300 0.163 0.000 1.367 27 R CA -0.404 55.778 56.100 0.136 0.000 1.510 27 R CB 0.327 30.709 30.300 0.137 0.000 1.306 27 R HN -0.230 nan 8.270 nan 0.000 0.682 28 Q N 0.906 120.789 119.800 0.139 0.000 2.260 28 Q HA 0.394 4.705 4.340 -0.049 0.000 0.242 28 Q C -0.450 175.647 176.000 0.162 0.000 0.932 28 Q CA -0.147 55.739 55.803 0.138 0.000 0.891 28 Q CB 2.100 30.895 28.738 0.094 0.000 1.222 28 Q HN 0.378 nan 8.270 nan 0.000 0.453 29 S N 1.835 117.625 115.700 0.150 0.000 2.599 29 S HA 0.646 5.087 4.470 -0.049 0.000 0.294 29 S C -2.365 172.220 174.600 -0.026 0.000 1.094 29 S CA -1.141 57.095 58.200 0.060 0.000 0.931 29 S CB 2.068 65.327 63.200 0.099 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.458 nan 4.420 nan 0.000 0.279 30 P C -0.855 176.266 177.300 -0.298 0.000 1.282 30 P CA -0.391 62.369 63.100 -0.566 0.000 0.788 30 P CB 0.514 31.742 31.700 -0.787 0.000 1.139 31 V N -4.234 115.487 119.914 -0.321 0.000 3.160 31 V HA 0.555 4.645 4.120 -0.049 0.000 0.310 31 V C -0.873 175.129 176.094 -0.154 0.000 1.181 31 V CA -1.082 61.085 62.300 -0.221 0.000 1.047 31 V CB 1.513 33.124 31.823 -0.353 0.000 1.068 31 V HN 0.378 nan 8.190 nan 0.000 0.441 32 D N 0.914 121.230 120.400 -0.139 0.000 2.308 32 D HA 0.420 5.031 4.640 -0.049 0.000 0.251 32 D C -0.289 175.897 176.300 -0.190 0.000 1.127 32 D CA -0.011 53.916 54.000 -0.122 0.000 0.876 32 D CB 0.799 41.540 40.800 -0.098 0.000 1.176 32 D HN 0.623 nan 8.370 nan 0.000 0.446 33 I N 3.408 123.840 120.570 -0.229 0.000 2.269 33 I HA 0.104 4.245 4.170 -0.049 0.000 0.293 33 I C 0.075 175.966 176.117 -0.377 0.000 1.106 33 I CA -0.441 60.621 61.300 -0.397 0.000 1.248 33 I CB 0.674 38.269 38.000 -0.675 0.000 1.444 33 I HN 0.350 nan 8.210 nan 0.000 0.497 34 D N 4.229 124.475 120.400 -0.258 0.000 2.342 34 D HA 0.006 4.616 4.640 -0.049 0.000 0.260 34 D C 1.623 177.795 176.300 -0.213 0.000 1.278 34 D CA 0.139 54.038 54.000 -0.168 0.000 0.910 34 D CB 0.969 41.724 40.800 -0.076 0.000 1.079 34 D HN 0.630 nan 8.370 nan 0.000 0.496 35 T N 0.830 115.220 114.554 -0.274 0.000 2.929 35 T HA -0.205 4.115 4.350 -0.049 0.000 0.271 35 T C 1.363 175.929 174.700 -0.224 0.000 1.085 35 T CA 1.019 62.974 62.100 -0.241 0.000 1.125 35 T CB -0.178 68.559 68.868 -0.218 0.000 0.874 35 T HN 0.504 nan 8.240 nan 0.000 0.494 36 H N 0.341 119.425 119.070 0.023 0.000 2.551 36 H HA 0.206 4.732 4.556 -0.049 0.000 0.266 36 H C 1.777 177.113 175.328 0.014 0.000 0.964 36 H CA 1.160 57.225 56.048 0.027 0.000 1.180 36 H CB 0.078 29.850 29.762 0.016 0.000 1.408 36 H HN 0.445 nan 8.280 nan 0.000 0.563 37 T N 0.319 114.918 114.554 0.074 0.000 3.040 37 T HA 0.223 4.544 4.350 -0.049 0.000 0.252 37 T C 1.235 175.951 174.700 0.026 0.000 1.064 37 T CA 0.243 62.367 62.100 0.039 0.000 1.110 37 T CB 0.091 68.966 68.868 0.011 0.000 0.921 37 T HN 0.316 nan 8.240 nan 0.000 0.480 38 A N 2.144 124.974 122.820 0.017 0.000 2.511 38 A HA 0.353 4.644 4.320 -0.049 0.000 0.242 38 A C 0.287 177.903 177.584 0.054 0.000 1.069 38 A CA 0.128 52.197 52.037 0.054 0.000 0.763 38 A CB 0.052 19.128 19.000 0.126 0.000 1.001 38 A HN 0.307 nan 8.150 nan 0.000 0.498 39 K N 2.485 122.908 120.400 0.039 0.000 2.244 39 K HA 0.321 4.612 4.320 -0.049 0.000 0.260 39 K C -0.794 175.794 176.600 -0.020 0.000 0.951 39 K CA -0.613 55.685 56.287 0.018 0.000 0.826 39 K CB 0.839 33.347 32.500 0.012 0.000 1.108 39 K HN 0.721 nan 8.250 nan 0.000 0.433 40 Y N 3.177 123.389 120.300 -0.145 0.000 2.811 40 Y HA -0.089 4.431 4.550 -0.050 0.000 0.334 40 Y C -0.279 175.550 175.900 -0.118 0.000 1.247 40 Y CA 0.519 58.498 58.100 -0.201 0.000 1.526 40 Y CB 0.586 38.930 38.460 -0.192 0.000 1.284 40 Y HN 0.551 nan 8.280 nan 0.000 0.586 41 D N 8.231 128.107 120.400 -0.872 0.000 2.453 41 D HA 0.279 4.889 4.640 -0.049 0.000 0.238 41 D C -2.160 173.566 176.300 -0.957 0.000 1.088 41 D CA -2.478 51.110 54.000 -0.686 0.000 0.854 41 D CB 1.906 42.520 40.800 -0.311 0.000 1.076 41 D HN 0.348 nan 8.370 nan 0.000 0.533 42 P HA -0.101 nan 4.420 nan 0.000 0.220 42 P C 1.162 178.345 177.300 -0.195 0.000 1.148 42 P CA 0.860 63.708 63.100 -0.420 0.000 0.803 42 P CB 0.239 31.858 31.700 -0.135 0.000 0.782 43 S N -1.977 113.620 115.700 -0.172 0.000 2.562 43 S HA 0.042 4.482 4.470 -0.049 0.000 0.221 43 S C 0.727 175.291 174.600 -0.060 0.000 0.975 43 S CA -0.040 58.110 58.200 -0.084 0.000 0.918 43 S CB -0.922 62.241 63.200 -0.062 0.000 0.772 43 S HN -0.117 nan 8.310 nan 0.000 0.531 44 L N 2.988 124.160 121.223 -0.085 0.000 2.418 44 L HA 0.399 4.710 4.340 -0.049 0.000 0.274 44 L C 0.351 177.230 176.870 0.015 0.000 1.135 44 L CA 0.385 55.218 54.840 -0.012 0.000 0.870 44 L CB 0.067 42.123 42.059 -0.005 0.000 1.154 44 L HN 0.106 nan 8.230 nan 0.000 0.462 45 K N 4.984 125.404 120.400 0.032 0.000 2.149 45 K HA 0.336 4.626 4.320 -0.049 0.000 0.245 45 K C -2.138 174.496 176.600 0.058 0.000 1.024 45 K CA -1.089 55.216 56.287 0.030 0.000 0.899 45 K CB -0.194 32.313 32.500 0.012 0.000 1.038 45 K HN 0.341 nan 8.250 nan 0.000 0.496 46 P HA 0.049 nan 4.420 nan 0.000 0.272 46 P C -0.583 176.738 177.300 0.035 0.000 1.223 46 P CA -0.345 62.789 63.100 0.056 0.000 0.784 46 P CB 0.490 32.206 31.700 0.025 0.000 0.923 47 L N 1.324 122.575 121.223 0.048 0.000 2.371 47 L HA 0.292 4.603 4.340 -0.049 0.000 0.272 47 L C 0.329 177.138 176.870 -0.101 0.000 1.124 47 L CA 0.046 54.847 54.840 -0.065 0.000 0.816 47 L CB 0.891 42.883 42.059 -0.113 0.000 1.129 47 L HN 0.375 nan 8.230 nan 0.000 0.448 48 S N 3.336 118.945 115.700 -0.153 0.000 2.640 48 S HA 0.497 4.937 4.470 -0.049 0.000 0.320 48 S C -0.869 173.588 174.600 -0.238 0.000 1.097 48 S CA -0.588 57.517 58.200 -0.158 0.000 1.092 48 S CB 1.028 64.158 63.200 -0.116 0.000 0.988 48 S HN 0.323 nan 8.310 nan 0.000 0.470 49 V N 5.195 124.937 119.914 -0.286 0.000 2.284 49 V HA 0.410 4.501 4.120 -0.049 0.000 0.274 49 V C -0.215 175.618 176.094 -0.435 0.000 1.023 49 V CA -0.677 61.333 62.300 -0.484 0.000 0.808 49 V CB 1.085 32.569 31.823 -0.565 0.000 1.035 49 V HN 0.865 nan 8.190 nan 0.000 0.445 50 S N 4.724 120.234 115.700 -0.317 0.000 2.543 50 S HA 0.458 4.898 4.470 -0.049 0.000 0.299 50 S C 0.092 174.744 174.600 0.088 0.000 1.125 50 S CA -0.417 57.714 58.200 -0.115 0.000 1.098 50 S CB -0.063 63.109 63.200 -0.046 0.000 1.063 50 S HN 0.741 nan 8.310 nan 0.000 0.493 51 Y N 1.149 121.426 120.300 -0.038 0.000 2.612 51 Y HA 0.050 4.572 4.550 -0.047 0.000 0.250 51 Y C 1.522 177.413 175.900 -0.015 0.000 1.175 51 Y CA -0.737 57.343 58.100 -0.034 0.000 1.205 51 Y CB 0.420 38.853 38.460 -0.046 0.000 1.201 51 Y HN 0.588 nan 8.280 nan 0.000 0.532 52 D N 0.278 120.755 120.400 0.128 0.000 2.117 52 D HA -0.212 4.398 4.640 -0.049 0.000 0.198 52 D C 1.265 177.606 176.300 0.069 0.000 0.982 52 D CA 1.044 55.088 54.000 0.073 0.000 0.828 52 D CB -0.087 40.737 40.800 0.040 0.000 0.967 52 D HN 0.298 nan 8.370 nan 0.000 0.464 53 Q N 0.378 120.223 119.800 0.075 0.000 2.247 53 Q HA 0.345 4.655 4.340 -0.049 0.000 0.205 53 Q C -0.401 175.655 176.000 0.093 0.000 0.896 53 Q CA -0.245 55.600 55.803 0.070 0.000 0.950 53 Q CB 0.373 29.144 28.738 0.056 0.000 1.054 53 Q HN 0.333 nan 8.270 nan 0.000 0.482 54 A N 0.135 123.023 122.820 0.112 0.000 2.488 54 A HA 0.283 4.574 4.320 -0.049 0.000 0.249 54 A C -0.123 177.614 177.584 0.256 0.000 1.083 54 A CA 0.167 52.302 52.037 0.164 0.000 0.768 54 A CB 0.277 19.337 19.000 0.100 0.000 1.017 54 A HN 0.215 nan 8.150 nan 0.000 0.496 55 T N 2.940 117.691 114.554 0.328 0.000 3.154 55 T HA 0.384 4.705 4.350 -0.049 0.000 0.381 55 T C 0.471 175.304 174.700 0.222 0.000 1.368 55 T CA -0.004 62.237 62.100 0.235 0.000 1.155 55 T CB -0.025 68.931 68.868 0.147 0.000 1.120 55 T HN 0.920 nan 8.240 nan 0.000 0.570 56 S N 2.741 118.459 115.700 0.030 0.000 2.584 56 S HA 0.430 4.870 4.470 -0.049 0.000 0.270 56 S C 0.813 175.293 174.600 -0.199 0.000 1.346 56 S CA -0.613 57.285 58.200 -0.504 0.000 1.018 56 S CB 0.774 63.742 63.200 -0.386 0.000 0.899 56 S HN 0.572 nan 8.310 nan 0.000 0.542 57 L N 0.140 121.232 121.223 -0.218 0.000 2.658 57 L HA 0.380 4.690 4.340 -0.049 0.000 0.201 57 L C 0.544 177.387 176.870 -0.044 0.000 1.050 57 L CA -0.233 54.555 54.840 -0.086 0.000 0.893 57 L CB 0.122 42.145 42.059 -0.060 0.000 1.503 57 L HN 0.864 nan 8.230 nan 0.000 0.485 58 R N -0.366 120.087 120.500 -0.078 0.000 2.716 58 R HA 0.590 4.900 4.340 -0.049 0.000 0.271 58 R C -1.482 174.736 176.300 -0.136 0.000 1.028 58 R CA -0.560 55.515 56.100 -0.041 0.000 0.883 58 R CB 1.668 31.942 30.300 -0.043 0.000 1.250 58 R HN -0.007 nan 8.270 nan 0.000 0.465 59 I N 1.656 122.128 120.570 -0.164 0.000 2.433 59 I HA 0.526 4.667 4.170 -0.049 0.000 0.292 59 I C -1.556 174.474 176.117 -0.145 0.000 1.001 59 I CA -1.491 59.653 61.300 -0.260 0.000 1.119 59 I CB 1.739 39.416 38.000 -0.537 0.000 1.289 59 I HN 0.677 nan 8.210 nan 0.000 0.438 60 L N 8.365 129.538 121.223 -0.083 0.000 2.356 60 L HA 0.501 4.811 4.340 -0.049 0.000 0.277 60 L C -0.803 176.085 176.870 0.029 0.000 0.996 60 L CA -0.278 54.540 54.840 -0.037 0.000 0.822 60 L CB 1.480 43.517 42.059 -0.037 0.000 1.256 60 L HN 0.559 nan 8.230 nan 0.000 0.413 61 N N 2.958 121.669 118.700 0.019 0.000 2.402 61 N HA 0.084 4.794 4.740 -0.049 0.000 0.252 61 N C -0.080 175.447 175.510 0.028 0.000 1.118 61 N CA -0.082 53.003 53.050 0.057 0.000 0.945 61 N CB 0.522 39.025 38.487 0.026 0.000 1.147 61 N HN 0.754 nan 8.380 nan 0.000 0.495 62 N N 2.803 121.533 118.700 0.049 0.000 2.276 62 N HA 0.161 4.872 4.740 -0.049 0.000 0.212 62 N C 1.030 176.502 175.510 -0.064 0.000 1.127 62 N CA 0.157 53.227 53.050 0.032 0.000 0.834 62 N CB 0.072 38.617 38.487 0.096 0.000 1.014 62 N HN 0.587 nan 8.380 nan 0.000 0.491 63 G N -0.126 108.619 108.800 -0.091 0.000 2.179 63 G HA2 -0.329 3.601 3.960 -0.049 0.000 0.260 63 G HA3 -0.329 3.601 3.960 -0.049 0.000 0.260 63 G C 0.616 175.303 174.900 -0.355 0.000 0.977 63 G CA 0.764 45.719 45.100 -0.241 0.000 0.641 63 G HN 0.616 nan 8.290 nan 0.000 0.533 64 H N -0.941 118.212 119.070 0.138 0.000 3.067 64 H HA 0.622 5.177 4.556 -0.001 0.000 0.241 64 H C 1.254 176.732 175.328 0.250 0.000 0.961 64 H CA 1.032 57.234 56.048 0.256 0.000 1.123 64 H CB 0.740 30.584 29.762 0.136 0.000 1.448 64 H HN 1.047 nan 8.280 nan 0.000 0.457 65 A N 1.117 124.074 122.820 0.229 0.000 2.524 65 A HA 0.511 4.802 4.320 -0.049 0.000 0.303 65 A C -1.830 175.850 177.584 0.159 0.000 1.195 65 A CA -0.746 51.344 52.037 0.088 0.000 0.651 65 A CB 0.559 19.514 19.000 -0.074 0.000 1.323 65 A HN 0.128 nan 8.150 nan 0.000 0.479 66 F N -0.004 120.026 119.950 0.135 0.000 2.495 66 F HA 0.740 5.225 4.527 -0.071 0.000 0.327 66 F C -0.523 175.287 175.800 0.015 0.000 1.103 66 F CA -0.905 57.106 58.000 0.019 0.000 0.949 66 F CB 1.267 40.221 39.000 -0.077 0.000 1.142 66 F HN 0.472 nan 8.300 nan 0.000 0.457 67 N N 2.200 120.942 118.700 0.070 0.000 2.392 67 N HA 0.508 5.218 4.740 -0.049 0.000 0.283 67 N C -1.565 173.842 175.510 -0.171 0.000 1.003 67 N CA -0.924 52.096 53.050 -0.050 0.000 0.892 67 N CB 2.507 40.962 38.487 -0.054 0.000 1.193 67 N HN 0.424 nan 8.380 nan 0.000 0.487 68 V N 2.581 122.233 119.914 -0.437 0.000 2.383 68 V HA 0.164 4.254 4.120 -0.049 0.000 0.275 68 V C 0.008 175.798 176.094 -0.507 0.000 1.036 68 V CA -0.316 61.586 62.300 -0.663 0.000 0.889 68 V CB 0.843 31.911 31.823 -1.259 0.000 0.985 68 V HN 0.660 nan 8.190 nan 0.000 0.459 69 E N 4.156 124.127 120.200 -0.383 0.000 2.214 69 E HA 0.622 4.942 4.350 -0.049 0.000 0.274 69 E C -1.361 175.038 176.600 -0.335 0.000 0.977 69 E CA -0.406 55.874 56.400 -0.200 0.000 0.827 69 E CB 1.854 31.481 29.700 -0.122 0.000 1.130 69 E HN 0.491 nan 8.360 nan 0.000 0.394 70 F N 0.581 120.523 119.950 -0.014 0.000 2.538 70 F HA 0.171 4.669 4.527 -0.048 0.000 0.325 70 F C 0.246 176.077 175.800 0.052 0.000 1.066 70 F CA -1.117 56.903 58.000 0.033 0.000 0.946 70 F CB 1.308 40.330 39.000 0.036 0.000 1.199 70 F HN 0.316 nan 8.300 nan 0.000 0.473 71 D N 1.795 122.331 120.400 0.227 0.000 2.348 71 D HA 0.036 4.646 4.640 -0.049 0.000 0.259 71 D C 0.300 176.725 176.300 0.209 0.000 1.296 71 D CA -0.031 54.074 54.000 0.175 0.000 0.931 71 D CB 0.203 41.079 40.800 0.126 0.000 1.067 71 D HN 0.497 nan 8.370 nan 0.000 0.503 72 D N 1.026 121.571 120.400 0.242 0.000 2.342 72 D HA -0.084 4.526 4.640 -0.049 0.000 0.221 72 D C 1.032 177.511 176.300 0.298 0.000 1.101 72 D CA -0.049 54.124 54.000 0.290 0.000 0.837 72 D CB -0.343 40.753 40.800 0.494 0.000 0.938 72 D HN 0.229 nan 8.370 nan 0.000 0.508 73 S N -1.292 114.537 115.700 0.215 0.000 2.515 73 S HA -0.027 4.413 4.470 -0.049 0.000 0.231 73 S C 0.785 175.465 174.600 0.133 0.000 0.987 73 S CA 0.111 58.421 58.200 0.184 0.000 0.936 73 S CB -0.155 63.123 63.200 0.129 0.000 0.766 73 S HN 0.295 nan 8.310 nan 0.000 0.528 74 Q N 0.168 120.030 119.800 0.103 0.000 2.456 74 Q HA 0.349 4.660 4.340 -0.049 0.000 0.283 74 Q C -1.882 174.132 176.000 0.023 0.000 1.084 74 Q CA -0.936 54.901 55.803 0.057 0.000 0.801 74 Q CB 1.420 30.189 28.738 0.053 0.000 1.434 74 Q HN 0.071 nan 8.270 nan 0.000 0.419 75 D N 1.870 122.265 120.400 -0.008 0.000 2.385 75 D HA 0.054 4.665 4.640 -0.049 0.000 0.260 75 D C 0.059 176.362 176.300 0.005 0.000 1.326 75 D CA 0.704 54.686 54.000 -0.030 0.000 1.023 75 D CB 0.503 41.277 40.800 -0.042 0.000 1.083 75 D HN 0.315 nan 8.370 nan 0.000 0.517 76 K N 0.483 120.897 120.400 0.022 0.000 2.412 76 K HA 0.324 4.614 4.320 -0.049 0.000 0.201 76 K C 0.206 176.846 176.600 0.067 0.000 1.275 76 K CA 0.010 56.326 56.287 0.048 0.000 0.910 76 K CB 0.925 33.467 32.500 0.070 0.000 1.346 76 K HN 0.214 nan 8.250 nan 0.000 0.490 77 A N 1.799 124.654 122.820 0.059 0.000 2.310 77 A HA 0.571 4.862 4.320 -0.049 0.000 0.304 77 A C -0.746 176.940 177.584 0.170 0.000 1.231 77 A CA -0.602 51.511 52.037 0.126 0.000 0.799 77 A CB 0.646 19.574 19.000 -0.120 0.000 1.162 77 A HN 0.028 nan 8.150 nan 0.000 0.486 78 V N 0.605 120.644 119.914 0.208 0.000 3.007 78 V HA 0.770 4.861 4.120 -0.049 0.000 0.311 78 V C -0.807 175.287 176.094 0.001 0.000 1.120 78 V CA -0.974 61.391 62.300 0.109 0.000 0.980 78 V CB 1.775 33.598 31.823 -0.000 0.000 1.033 78 V HN 0.700 nan 8.190 nan 0.000 0.429 79 L N 3.574 124.729 121.223 -0.113 0.000 2.307 79 L HA 0.748 5.058 4.340 -0.049 0.000 0.284 79 L C -0.084 176.686 176.870 -0.168 0.000 1.023 79 L CA -0.424 54.234 54.840 -0.303 0.000 0.810 79 L CB 1.710 43.382 42.059 -0.645 0.000 1.231 79 L HN 1.046 nan 8.230 nan 0.000 0.423 80 K N 2.080 122.378 120.400 -0.170 0.000 2.466 80 K HA 0.890 5.180 4.320 -0.049 0.000 0.277 80 K C -0.229 176.291 176.600 -0.132 0.000 1.039 80 K CA -0.445 55.778 56.287 -0.108 0.000 0.904 80 K CB 1.796 34.269 32.500 -0.046 0.000 1.506 80 K HN 0.626 nan 8.250 nan 0.000 0.441 81 G N -0.776 107.971 108.800 -0.088 0.000 2.760 81 G HA2 0.213 4.144 3.960 -0.049 0.000 0.246 81 G HA3 0.213 4.144 3.960 -0.049 0.000 0.246 81 G C 0.525 175.369 174.900 -0.093 0.000 1.359 81 G CA 0.155 45.213 45.100 -0.071 0.000 0.861 81 G HN 1.816 nan 8.290 nan 0.000 0.541 82 G N -0.910 107.874 108.800 -0.027 0.000 2.531 82 G HA2 -0.027 3.903 3.960 -0.049 0.000 0.274 82 G HA3 -0.027 3.903 3.960 -0.049 0.000 0.274 82 G C -0.384 174.534 174.900 0.029 0.000 1.159 82 G CA 1.358 46.481 45.100 0.037 0.000 0.969 82 G HN 1.618 nan 8.290 nan 0.000 0.554 83 P HA 0.215 nan 4.420 nan 0.000 0.245 83 P C 0.661 177.939 177.300 -0.035 0.000 1.212 83 P CA 0.534 63.635 63.100 0.003 0.000 0.774 83 P CB -0.012 31.695 31.700 0.012 0.000 0.999 84 L N 0.521 121.698 121.223 -0.076 0.000 2.325 84 L HA 0.395 4.706 4.340 -0.049 0.000 0.279 84 L C 0.305 177.196 176.870 0.035 0.000 1.054 84 L CA -0.577 54.235 54.840 -0.047 0.000 0.804 84 L CB 0.843 42.800 42.059 -0.170 0.000 1.200 84 L HN -0.240 nan 8.230 nan 0.000 0.436 85 D N 2.296 122.759 120.400 0.106 0.000 2.308 85 D HA 0.501 5.112 4.640 -0.049 0.000 0.242 85 D C 0.478 176.820 176.300 0.069 0.000 1.059 85 D CA 0.322 54.361 54.000 0.065 0.000 0.830 85 D CB 2.078 42.901 40.800 0.039 0.000 1.161 85 D HN 0.766 nan 8.370 nan 0.000 0.494 86 G N 2.365 111.173 108.800 0.013 0.000 2.645 86 G HA2 -0.203 3.727 3.960 -0.049 0.000 0.239 86 G HA3 -0.203 3.727 3.960 -0.049 0.000 0.239 86 G C -0.412 174.485 174.900 -0.005 0.000 1.331 86 G CA -0.543 44.533 45.100 -0.040 0.000 0.890 86 G HN 0.499 nan 8.290 nan 0.000 0.572 87 T N 0.616 115.104 114.554 -0.109 0.000 2.797 87 T HA 0.617 4.938 4.350 -0.049 0.000 0.279 87 T C -0.936 173.635 174.700 -0.215 0.000 0.991 87 T CA -0.022 62.028 62.100 -0.084 0.000 0.979 87 T CB 1.256 70.052 68.868 -0.120 0.000 0.943 87 T HN 0.490 nan 8.240 nan 0.000 0.444 88 Y N 1.640 121.830 120.300 -0.182 0.000 2.341 88 Y HA 0.491 5.011 4.550 -0.051 0.000 0.338 88 Y C 0.824 176.601 175.900 -0.204 0.000 0.965 88 Y CA -1.135 56.852 58.100 -0.187 0.000 1.108 88 Y CB 1.407 39.798 38.460 -0.116 0.000 1.180 88 Y HN 0.319 nan 8.280 nan 0.000 0.458 89 R N 2.374 122.661 120.500 -0.356 0.000 2.349 89 R HA 0.338 4.648 4.340 -0.049 0.000 0.299 89 R C -1.029 175.201 176.300 -0.117 0.000 1.027 89 R CA -1.088 54.811 56.100 -0.334 0.000 0.958 89 R CB 1.074 30.951 30.300 -0.705 0.000 1.047 89 R HN 0.519 nan 8.270 nan 0.000 0.468 90 L N 4.330 125.542 121.223 -0.018 0.000 2.477 90 L HA 0.034 4.344 4.340 -0.049 0.000 0.272 90 L C 0.659 177.503 176.870 -0.043 0.000 1.157 90 L CA 0.873 55.567 54.840 -0.243 0.000 0.889 90 L CB 0.373 42.119 42.059 -0.522 0.000 1.158 90 L HN 0.757 nan 8.230 nan 0.000 0.473 91 I N 2.647 123.264 120.570 0.078 0.000 2.947 91 I HA 0.117 4.257 4.170 -0.049 0.000 0.263 91 I C -0.120 176.116 176.117 0.198 0.000 1.130 91 I CA 0.061 61.493 61.300 0.220 0.000 1.448 91 I CB 0.360 38.523 38.000 0.272 0.000 1.222 91 I HN 0.858 nan 8.210 nan 0.000 0.453 92 Q N 0.388 120.265 119.800 0.129 0.000 2.534 92 Q HA 0.434 4.745 4.340 -0.049 0.000 0.290 92 Q C -1.140 174.971 176.000 0.186 0.000 0.991 92 Q CA -0.786 55.118 55.803 0.169 0.000 0.783 92 Q CB 1.542 30.305 28.738 0.041 0.000 1.470 92 Q HN 0.193 nan 8.270 nan 0.000 0.406 93 F N -1.429 118.621 119.950 0.167 0.000 2.593 93 F HA 0.930 5.431 4.527 -0.042 0.000 0.320 93 F C -0.666 175.108 175.800 -0.042 0.000 1.060 93 F CA -0.646 57.345 58.000 -0.015 0.000 0.940 93 F CB 1.965 40.924 39.000 -0.070 0.000 1.268 93 F HN 0.882 nan 8.300 nan 0.000 0.475 94 H N -0.845 118.237 119.070 0.019 0.000 2.932 94 H HA 0.563 5.093 4.556 -0.042 0.000 0.307 94 H C -2.351 172.727 175.328 -0.415 0.000 1.391 94 H CA -1.136 54.767 56.048 -0.241 0.000 1.130 94 H CB 1.427 31.071 29.762 -0.196 0.000 1.836 94 H HN 0.662 nan 8.280 nan 0.000 0.522 95 F N -0.028 119.846 119.950 -0.126 0.000 2.598 95 F HA 0.512 5.005 4.527 -0.057 0.000 0.327 95 F C 0.245 175.980 175.800 -0.107 0.000 1.057 95 F CA -0.675 57.338 58.000 0.023 0.000 0.957 95 F CB 1.732 40.929 39.000 0.329 0.000 1.278 95 F HN 0.405 nan 8.300 nan 0.000 0.484 96 H N -0.065 119.313 119.070 0.513 0.000 2.600 96 H HA 0.381 4.910 4.556 -0.046 0.000 0.357 96 H C -1.417 174.221 175.328 0.517 0.000 1.106 96 H CA -0.928 55.304 56.048 0.307 0.000 1.193 96 H CB 2.118 32.023 29.762 0.238 0.000 1.594 96 H HN 0.826 nan 8.280 nan 0.000 0.526 97 W N 1.350 122.884 121.300 0.391 0.000 2.988 97 W HA 0.683 5.304 4.660 -0.065 0.000 0.355 97 W C -0.859 175.863 176.519 0.337 0.000 1.233 97 W CA -1.281 56.257 57.345 0.321 0.000 1.176 97 W CB 0.508 30.177 29.460 0.348 0.000 1.477 97 W HN 0.711 nan 8.180 nan 0.000 0.582 98 G N -0.312 108.780 108.800 0.487 0.000 2.932 98 G HA2 0.438 4.369 3.960 -0.049 0.000 0.283 98 G HA3 0.438 4.369 3.960 -0.049 0.000 0.283 98 G C 0.199 175.332 174.900 0.389 0.000 1.336 98 G CA -0.413 44.930 45.100 0.404 0.000 1.056 98 G HN 0.918 nan 8.290 nan 0.000 0.522 99 S N -1.464 114.416 115.700 0.300 0.000 2.470 99 S HA 0.228 4.668 4.470 -0.049 0.000 0.225 99 S C 0.600 175.308 174.600 0.181 0.000 1.006 99 S CA 0.379 58.717 58.200 0.229 0.000 0.934 99 S CB -0.086 63.228 63.200 0.189 0.000 0.778 99 S HN 0.183 nan 8.310 nan 0.000 0.517 100 L N 1.518 122.845 121.223 0.173 0.000 2.327 100 L HA 0.528 4.839 4.340 -0.049 0.000 0.258 100 L C 0.327 177.258 176.870 0.102 0.000 1.024 100 L CA -0.505 54.405 54.840 0.117 0.000 0.825 100 L CB 1.381 43.498 42.059 0.096 0.000 1.386 100 L HN -0.077 nan 8.230 nan 0.000 0.417 101 D N 1.139 121.578 120.400 0.064 0.000 2.219 101 D HA -0.066 4.544 4.640 -0.049 0.000 0.205 101 D C 1.600 177.909 176.300 0.015 0.000 0.970 101 D CA 1.275 55.301 54.000 0.044 0.000 0.851 101 D CB 0.237 41.050 40.800 0.023 0.000 0.943 101 D HN 0.812 nan 8.370 nan 0.000 0.488 102 G N 0.186 108.987 108.800 0.003 0.000 3.061 102 G HA2 -0.013 3.918 3.960 -0.049 0.000 0.208 102 G HA3 -0.013 3.918 3.960 -0.049 0.000 0.208 102 G C 0.357 175.214 174.900 -0.071 0.000 1.175 102 G CA 0.057 45.134 45.100 -0.038 0.000 0.812 102 G HN 0.372 nan 8.290 nan 0.000 0.523 103 Q N -3.611 116.147 119.800 -0.070 0.000 2.578 103 Q HA 0.568 4.879 4.340 -0.049 0.000 0.284 103 Q C 0.035 175.892 176.000 -0.238 0.000 0.960 103 Q CA -0.481 55.183 55.803 -0.232 0.000 0.809 103 Q CB 1.257 29.922 28.738 -0.121 0.000 1.462 103 Q HN 0.423 nan 8.270 nan 0.000 0.392 104 G N 0.792 109.190 108.800 -0.669 0.000 3.675 104 G HA2 -0.163 3.768 3.960 -0.049 0.000 0.206 104 G HA3 -0.163 3.768 3.960 -0.049 0.000 0.206 104 G C 0.090 174.858 174.900 -0.220 0.000 1.086 104 G CA 0.054 44.951 45.100 -0.337 0.000 0.894 104 G HN 1.269 nan 8.290 nan 0.000 0.412 105 S N 0.712 116.354 115.700 -0.096 0.000 2.584 105 S HA 0.501 4.941 4.470 -0.049 0.000 0.270 105 S C 0.884 175.513 174.600 0.047 0.000 1.346 105 S CA 0.902 59.200 58.200 0.164 0.000 1.018 105 S CB 1.812 65.285 63.200 0.456 0.000 0.899 105 S HN 0.437 nan 8.310 nan 0.000 0.542 106 E N 0.934 121.252 120.200 0.196 0.000 2.079 106 E HA 0.036 4.357 4.350 -0.049 0.000 0.191 106 E C -0.060 176.543 176.600 0.005 0.000 0.961 106 E CA 0.426 56.888 56.400 0.103 0.000 0.823 106 E CB -0.198 29.516 29.700 0.023 0.000 0.789 106 E HN 0.800 nan 8.360 nan 0.000 0.459 107 H N 0.789 119.967 119.070 0.181 0.000 2.690 107 H HA 0.120 4.646 4.556 -0.050 0.000 0.365 107 H C 0.092 175.599 175.328 0.298 0.000 1.142 107 H CA 0.488 56.652 56.048 0.192 0.000 1.417 107 H CB 0.841 30.723 29.762 0.200 0.000 1.446 107 H HN 0.015 nan 8.280 nan 0.000 0.599 108 T N -0.977 113.706 114.554 0.215 0.000 2.887 108 T HA 0.565 4.886 4.350 -0.049 0.000 0.288 108 T C -0.739 173.933 174.700 -0.047 0.000 1.021 108 T CA -1.031 61.095 62.100 0.045 0.000 1.000 108 T CB 1.200 70.047 68.868 -0.036 0.000 1.034 108 T HN 0.271 nan 8.240 nan 0.000 0.467 109 V N 3.040 122.868 119.914 -0.144 0.000 2.334 109 V HA 0.325 4.416 4.120 -0.049 0.000 0.281 109 V C -0.336 175.659 176.094 -0.164 0.000 1.016 109 V CA -0.492 61.681 62.300 -0.211 0.000 0.832 109 V CB 0.529 32.259 31.823 -0.156 0.000 0.999 109 V HN 1.122 nan 8.190 nan 0.000 0.439 110 D N 4.993 125.295 120.400 -0.163 0.000 2.708 110 D HA -0.175 4.435 4.640 -0.049 0.000 0.236 110 D C 1.056 177.309 176.300 -0.078 0.000 1.146 110 D CA 0.857 54.802 54.000 -0.092 0.000 0.662 110 D CB -0.446 40.326 40.800 -0.047 0.000 1.059 110 D HN 0.820 nan 8.370 nan 0.000 0.428 111 K N -2.617 117.730 120.400 -0.088 0.000 3.529 111 K HA -0.270 4.021 4.320 -0.049 0.000 0.313 111 K C 0.575 177.113 176.600 -0.104 0.000 1.316 111 K CA 1.337 57.578 56.287 -0.077 0.000 0.988 111 K CB -1.348 31.121 32.500 -0.052 0.000 1.252 111 K HN 0.591 nan 8.250 nan 0.000 0.438 112 K N 2.529 122.843 120.400 -0.144 0.000 2.383 112 K HA 0.079 4.369 4.320 -0.049 0.000 0.286 112 K C -0.468 175.978 176.600 -0.256 0.000 1.051 112 K CA 0.226 56.379 56.287 -0.224 0.000 0.974 112 K CB 0.423 32.740 32.500 -0.306 0.000 0.968 112 K HN -0.011 nan 8.250 nan 0.000 0.475 113 K N 4.168 124.419 120.400 -0.249 0.000 2.234 113 K HA 0.145 4.436 4.320 -0.049 0.000 0.277 113 K C -0.804 175.647 176.600 -0.249 0.000 1.038 113 K CA -0.562 55.592 56.287 -0.222 0.000 0.888 113 K CB 0.714 33.056 32.500 -0.264 0.000 1.091 113 K HN 0.379 nan 8.250 nan 0.000 0.467 114 Y N 0.421 120.623 120.300 -0.163 0.000 2.295 114 Y HA 0.061 4.581 4.550 -0.050 0.000 0.331 114 Y C 1.586 177.483 175.900 -0.006 0.000 1.311 114 Y CA 0.089 58.150 58.100 -0.064 0.000 1.430 114 Y CB 0.787 39.257 38.460 0.017 0.000 1.339 114 Y HN 0.730 nan 8.280 nan 0.000 0.552 115 A N 1.023 123.971 122.820 0.213 0.000 2.015 115 A HA 0.349 4.640 4.320 -0.049 0.000 0.219 115 A C 0.843 178.565 177.584 0.230 0.000 1.163 115 A CA 1.532 53.661 52.037 0.152 0.000 0.646 115 A CB -0.532 18.535 19.000 0.113 0.000 0.806 115 A HN 0.740 nan 8.150 nan 0.000 0.448 116 A N -1.598 121.409 122.820 0.311 0.000 2.581 116 A HA 0.675 4.966 4.320 -0.049 0.000 0.290 116 A C -1.016 176.828 177.584 0.434 0.000 1.119 116 A CA -0.220 52.063 52.037 0.410 0.000 0.670 116 A CB 0.807 20.063 19.000 0.426 0.000 1.280 116 A HN 0.226 nan 8.150 nan 0.000 0.425 117 E N 0.106 120.585 120.200 0.465 0.000 2.291 117 E HA 0.490 4.810 4.350 -0.049 0.000 0.276 117 E C -2.049 174.668 176.600 0.194 0.000 0.896 117 E CA -0.629 55.954 56.400 0.305 0.000 0.774 117 E CB 1.649 31.493 29.700 0.240 0.000 1.227 117 E HN 0.734 nan 8.360 nan 0.000 0.413 118 L N 4.982 126.256 121.223 0.085 0.000 2.276 118 L HA 0.405 4.715 4.340 -0.049 0.000 0.286 118 L C -1.424 175.371 176.870 -0.126 0.000 1.061 118 L CA -0.029 54.671 54.840 -0.235 0.000 0.807 118 L CB 0.759 42.682 42.059 -0.226 0.000 1.177 118 L HN 0.625 nan 8.230 nan 0.000 0.429 119 H N 5.649 124.556 119.070 -0.273 0.000 2.551 119 H HA 0.471 4.997 4.556 -0.050 0.000 0.321 119 H C -0.991 174.199 175.328 -0.230 0.000 1.028 119 H CA -0.851 55.080 56.048 -0.194 0.000 1.215 119 H CB 1.337 31.003 29.762 -0.162 0.000 1.414 119 H HN 0.496 nan 8.280 nan 0.000 0.480 120 L N 4.696 125.945 121.223 0.043 0.000 2.262 120 L HA 0.273 4.584 4.340 -0.049 0.000 0.288 120 L C -0.527 176.291 176.870 -0.086 0.000 1.035 120 L CA -0.677 54.169 54.840 0.009 0.000 0.820 120 L CB 1.155 43.269 42.059 0.091 0.000 1.204 120 L HN 0.376 nan 8.230 nan 0.000 0.424 121 V N 2.639 122.462 119.914 -0.152 0.000 2.407 121 V HA 0.402 4.492 4.120 -0.049 0.000 0.278 121 V C -0.517 175.460 176.094 -0.195 0.000 1.037 121 V CA -0.662 61.607 62.300 -0.052 0.000 0.900 121 V CB 0.980 32.885 31.823 0.137 0.000 0.983 121 V HN 0.633 nan 8.190 nan 0.000 0.459 122 H N 3.261 122.432 119.070 0.169 0.000 2.768 122 H HA 0.633 5.161 4.556 -0.047 0.000 0.371 122 H C -0.851 174.722 175.328 0.408 0.000 1.151 122 H CA -0.664 55.511 56.048 0.213 0.000 1.165 122 H CB 1.645 31.472 29.762 0.108 0.000 1.722 122 H HN 0.800 nan 8.280 nan 0.000 0.543 123 W N 1.417 122.953 121.300 0.393 0.000 2.702 123 W HA 0.418 5.048 4.660 -0.050 0.000 0.331 123 W C -0.695 175.844 176.519 0.033 0.000 1.049 123 W CA -0.944 56.563 57.345 0.269 0.000 1.230 123 W CB 0.901 30.514 29.460 0.254 0.000 1.408 123 W HN 0.466 nan 8.180 nan 0.000 0.492 124 N N 3.665 122.333 118.700 -0.054 0.000 2.417 124 N HA -0.042 4.668 4.740 -0.049 0.000 0.272 124 N C 0.740 176.171 175.510 -0.132 0.000 1.304 124 N CA 0.727 53.443 53.050 -0.556 0.000 0.906 124 N CB 0.711 38.908 38.487 -0.483 0.000 1.135 124 N HN 0.530 nan 8.380 nan 0.000 0.483 128 Y N 1.651 121.995 120.300 0.075 0.000 2.457 128 Y HA 0.227 4.747 4.550 -0.049 0.000 0.263 128 Y C 1.845 177.796 175.900 0.085 0.000 1.164 128 Y CA 0.370 58.509 58.100 0.065 0.000 1.274 128 Y CB 1.274 39.754 38.460 0.034 0.000 1.097 128 Y HN 0.450 nan 8.280 nan 0.000 0.523 129 G N 0.978 109.959 108.800 0.303 0.000 2.900 129 G HA2 -0.368 3.562 3.960 -0.049 0.000 0.223 129 G HA3 -0.368 3.562 3.960 -0.049 0.000 0.223 129 G C -0.080 174.885 174.900 0.108 0.000 1.293 129 G CA 0.711 45.950 45.100 0.231 0.000 0.792 129 G HN 0.509 nan 8.290 nan 0.000 0.527 130 D N -1.694 118.588 120.400 -0.197 0.000 2.652 130 D HA 0.627 5.237 4.640 -0.049 0.000 0.285 130 D C 0.732 176.482 176.300 -0.917 0.000 1.173 130 D CA -0.350 53.211 54.000 -0.732 0.000 0.981 130 D CB 0.120 40.715 40.800 -0.341 0.000 1.440 130 D HN 0.242 nan 8.370 nan 0.000 0.485 131 F N 0.463 119.710 119.950 -1.172 0.000 2.146 131 F HA 0.121 4.621 4.527 -0.045 0.000 0.298 131 F C 2.212 177.802 175.800 -0.350 0.000 1.096 131 F CA 2.129 59.646 58.000 -0.804 0.000 1.275 131 F CB -0.378 38.243 39.000 -0.632 0.000 1.008 131 F HN 0.479 nan 8.300 nan 0.000 0.480 132 G N 0.516 109.205 108.800 -0.186 0.000 2.450 132 G HA2 -0.236 3.695 3.960 -0.049 0.000 0.220 132 G HA3 -0.236 3.695 3.960 -0.049 0.000 0.220 132 G C 1.742 176.510 174.900 -0.220 0.000 1.130 132 G CA 0.720 45.721 45.100 -0.165 0.000 0.760 132 G HN 0.212 nan 8.290 nan 0.000 0.557 133 K N 0.550 120.824 120.400 -0.209 0.000 2.137 133 K HA 0.204 4.494 4.320 -0.049 0.000 0.202 133 K C 2.877 179.310 176.600 -0.278 0.000 1.052 133 K CA 0.882 57.062 56.287 -0.179 0.000 0.961 133 K CB -0.365 32.090 32.500 -0.075 0.000 0.741 133 K HN 0.249 nan 8.250 nan 0.000 0.452 134 A N 1.618 124.286 122.820 -0.253 0.000 1.933 134 A HA -0.113 4.178 4.320 -0.049 0.000 0.218 134 A C 2.116 179.482 177.584 -0.363 0.000 1.175 134 A CA 1.658 53.540 52.037 -0.259 0.000 0.628 134 A CB -0.726 18.306 19.000 0.054 0.000 0.814 134 A HN 0.161 nan 8.150 nan 0.000 0.444 135 V N -2.714 116.919 119.914 -0.469 0.000 3.488 135 V HA -0.054 4.037 4.120 -0.049 0.000 0.273 135 V C 1.122 177.057 176.094 -0.265 0.000 1.209 135 V CA 1.678 63.739 62.300 -0.398 0.000 1.179 135 V CB -0.983 30.552 31.823 -0.479 0.000 0.842 135 V HN 0.613 nan 8.190 nan 0.000 0.515 136 Q N -0.026 119.606 119.800 -0.281 0.000 2.179 136 Q HA 0.311 4.621 4.340 -0.049 0.000 0.213 136 Q C -0.358 175.491 176.000 -0.251 0.000 0.833 136 Q CA -0.089 55.582 55.803 -0.220 0.000 0.990 136 Q CB 0.651 29.273 28.738 -0.194 0.000 1.132 136 Q HN 0.655 nan 8.270 nan 0.000 0.493 137 Q N 0.038 119.652 119.800 -0.310 0.000 2.347 137 Q HA 0.242 4.553 4.340 -0.049 0.000 0.271 137 Q C -2.097 173.809 176.000 -0.157 0.000 1.064 137 Q CA -2.072 53.529 55.803 -0.337 0.000 0.800 137 Q CB 1.765 30.020 28.738 -0.805 0.000 1.304 137 Q HN -0.091 nan 8.270 nan 0.000 0.438 138 P HA -0.140 nan 4.420 nan 0.000 0.218 138 P C 0.292 177.615 177.300 0.039 0.000 1.149 138 P CA 1.347 64.443 63.100 -0.006 0.000 0.817 138 P CB 0.338 32.047 31.700 0.015 0.000 0.785 139 D N -1.081 119.375 120.400 0.094 0.000 2.491 139 D HA 0.115 4.726 4.640 -0.049 0.000 0.228 139 D C 1.664 178.139 176.300 0.292 0.000 1.183 139 D CA -0.368 53.746 54.000 0.190 0.000 0.827 139 D CB -0.995 39.934 40.800 0.215 0.000 0.989 139 D HN 0.039 nan 8.370 nan 0.000 0.494 140 G N 0.336 109.230 108.800 0.157 0.000 2.402 140 G HA2 0.041 3.972 3.960 -0.049 0.000 0.216 140 G HA3 0.041 3.972 3.960 -0.049 0.000 0.216 140 G C 0.698 175.764 174.900 0.276 0.000 1.162 140 G CA 0.278 45.470 45.100 0.154 0.000 0.777 140 G HN 0.302 nan 8.290 nan 0.000 0.539 141 L N 0.012 121.367 121.223 0.221 0.000 2.333 141 L HA 0.726 5.037 4.340 -0.049 0.000 0.269 141 L C -0.477 176.460 176.870 0.111 0.000 1.010 141 L CA -1.074 53.912 54.840 0.244 0.000 0.818 141 L CB 2.357 44.455 42.059 0.066 0.000 1.306 141 L HN 0.094 nan 8.230 nan 0.000 0.430 142 A N 2.241 125.053 122.820 -0.013 0.000 2.332 142 A HA 0.727 5.017 4.320 -0.049 0.000 0.300 142 A C -0.955 176.471 177.584 -0.263 0.000 1.153 142 A CA -0.447 51.343 52.037 -0.411 0.000 0.764 142 A CB 1.398 19.819 19.000 -0.965 0.000 1.174 142 A HN 0.353 nan 8.150 nan 0.000 0.467 143 V N 3.514 123.106 119.914 -0.537 0.000 2.435 143 V HA 0.399 4.490 4.120 -0.049 0.000 0.290 143 V C -0.062 175.810 176.094 -0.370 0.000 1.030 143 V CA -0.621 61.353 62.300 -0.543 0.000 0.881 143 V CB 1.694 32.800 31.823 -1.195 0.000 0.983 143 V HN 0.811 nan 8.190 nan 0.000 0.445 144 L N 4.497 125.673 121.223 -0.078 0.000 2.264 144 L HA 0.644 4.954 4.340 -0.049 0.000 0.287 144 L C 0.555 177.495 176.870 0.117 0.000 1.039 144 L CA -0.009 54.830 54.840 -0.002 0.000 0.829 144 L CB 0.801 42.880 42.059 0.033 0.000 1.211 144 L HN 0.847 nan 8.230 nan 0.000 0.427 145 G N 6.311 115.228 108.800 0.195 0.000 2.332 145 G HA2 0.609 4.540 3.960 -0.049 0.000 0.310 145 G HA3 0.609 4.540 3.960 -0.049 0.000 0.310 145 G C -0.664 174.217 174.900 -0.032 0.000 1.123 145 G CA -0.428 44.825 45.100 0.254 0.000 0.873 145 G HN 0.562 nan 8.290 nan 0.000 0.460 146 I N 1.705 122.228 120.570 -0.077 0.000 2.478 146 I HA 0.287 4.427 4.170 -0.049 0.000 0.287 146 I C -0.872 175.159 176.117 -0.143 0.000 1.042 146 I CA -0.631 60.601 61.300 -0.112 0.000 1.067 146 I CB 2.076 40.074 38.000 -0.003 0.000 1.233 146 I HN 0.240 nan 8.210 nan 0.000 0.431 147 F N 5.709 125.630 119.950 -0.048 0.000 2.389 147 F HA 0.393 4.890 4.527 -0.049 0.000 0.337 147 F C 0.022 175.776 175.800 -0.077 0.000 1.112 147 F CA -0.329 57.555 58.000 -0.193 0.000 1.192 147 F CB 0.706 39.193 39.000 -0.855 0.000 1.185 147 F HN 0.175 nan 8.300 nan 0.000 0.552 148 L N 3.118 124.499 121.223 0.264 0.000 2.341 148 L HA 0.453 4.763 4.340 -0.049 0.000 0.278 148 L C -0.411 176.625 176.870 0.276 0.000 1.005 148 L CA -0.737 54.239 54.840 0.228 0.000 0.818 148 L CB 1.745 43.933 42.059 0.216 0.000 1.259 148 L HN 0.593 nan 8.230 nan 0.000 0.418 149 K N 1.834 122.372 120.400 0.229 0.000 2.281 149 K HA 0.818 5.108 4.320 -0.049 0.000 0.242 149 K C -1.140 175.515 176.600 0.092 0.000 0.971 149 K CA -0.953 55.457 56.287 0.206 0.000 0.834 149 K CB 1.912 34.556 32.500 0.241 0.000 1.181 149 K HN 0.148 nan 8.250 nan 0.000 0.435 150 V N 1.703 121.650 119.914 0.055 0.000 2.488 150 V HA 0.475 4.566 4.120 -0.049 0.000 0.277 150 V C 0.588 176.691 176.094 0.015 0.000 1.046 150 V CA 0.680 62.987 62.300 0.012 0.000 0.986 150 V CB 0.278 32.100 31.823 -0.002 0.000 0.989 150 V HN 1.101 nan 8.190 nan 0.000 0.475 151 G N 3.602 112.404 108.800 0.004 0.000 3.074 151 G HA2 0.290 4.221 3.960 -0.049 0.000 0.127 151 G HA3 0.290 4.221 3.960 -0.049 0.000 0.127 151 G C -0.119 174.780 174.900 -0.002 0.000 1.216 151 G CA 0.300 45.404 45.100 0.006 0.000 1.390 151 G HN 0.849 nan 8.290 nan 0.000 0.676 152 S N 0.540 116.243 115.700 0.004 0.000 2.601 152 S HA 0.687 5.128 4.470 -0.049 0.000 0.271 152 S C 0.543 175.141 174.600 -0.004 0.000 1.305 152 S CA 0.496 58.696 58.200 0.000 0.000 1.022 152 S CB 1.361 64.565 63.200 0.006 0.000 0.940 152 S HN 1.797 nan 8.310 nan 0.000 0.525 153 A N 1.636 124.451 122.820 -0.008 0.000 2.520 153 A HA 0.364 4.655 4.320 -0.049 0.000 0.235 153 A C 0.367 177.954 177.584 0.005 0.000 1.065 153 A CA -0.239 51.791 52.037 -0.012 0.000 0.764 153 A CB -0.188 18.806 19.000 -0.010 0.000 1.002 153 A HN 0.789 nan 8.150 nan 0.000 0.502 154 K N 3.168 123.572 120.400 0.008 0.000 2.263 154 K HA 0.399 4.689 4.320 -0.049 0.000 0.282 154 K C -2.154 174.481 176.600 0.057 0.000 1.089 154 K CA -2.228 54.082 56.287 0.038 0.000 0.907 154 K CB 0.848 33.381 32.500 0.054 0.000 1.148 154 K HN 0.299 nan 8.250 nan 0.000 0.470 155 P HA -0.150 nan 4.420 nan 0.000 0.215 155 P C 0.874 178.237 177.300 0.105 0.000 1.157 155 P CA 1.388 64.526 63.100 0.064 0.000 0.874 155 P CB 0.200 31.927 31.700 0.044 0.000 0.790 156 G N -1.012 107.857 108.800 0.114 0.000 2.559 156 G HA2 -0.178 3.753 3.960 -0.049 0.000 0.216 156 G HA3 -0.178 3.753 3.960 -0.049 0.000 0.216 156 G C 1.301 176.410 174.900 0.349 0.000 1.126 156 G CA 0.111 45.309 45.100 0.163 0.000 0.778 156 G HN 0.207 nan 8.290 nan 0.000 0.543 157 L N -0.205 121.194 121.223 0.294 0.000 2.375 157 L HA 0.242 4.553 4.340 -0.049 0.000 0.215 157 L C 2.550 179.585 176.870 0.276 0.000 1.108 157 L CA 1.103 56.142 54.840 0.332 0.000 0.830 157 L CB -0.055 42.117 42.059 0.188 0.000 0.959 157 L HN 0.185 nan 8.230 nan 0.000 0.457 158 Q N 0.093 120.019 119.800 0.210 0.000 2.170 158 Q HA -0.206 4.104 4.340 -0.049 0.000 0.203 158 Q C 2.074 178.185 176.000 0.184 0.000 0.976 158 Q CA 1.721 57.612 55.803 0.146 0.000 0.858 158 Q CB -0.050 28.747 28.738 0.098 0.000 0.907 158 Q HN 0.430 nan 8.270 nan 0.000 0.433 159 K N -1.141 119.432 120.400 0.288 0.000 2.147 159 K HA -0.086 4.204 4.320 -0.049 0.000 0.205 159 K C 1.879 178.727 176.600 0.412 0.000 1.049 159 K CA 1.220 57.704 56.287 0.328 0.000 0.936 159 K CB 0.026 32.755 32.500 0.382 0.000 0.722 159 K HN 0.057 nan 8.250 nan 0.000 0.446 160 V N 0.504 120.618 119.914 0.333 0.000 2.323 160 V HA -0.197 3.893 4.120 -0.049 0.000 0.244 160 V C 2.168 178.206 176.094 -0.093 0.000 1.041 160 V CA 1.329 63.639 62.300 0.017 0.000 1.025 160 V CB -0.211 31.651 31.823 0.066 0.000 0.656 160 V HN 0.055 nan 8.190 nan 0.000 0.451 161 V N 0.510 120.436 119.914 0.021 0.000 2.324 161 V HA -0.297 3.793 4.120 -0.049 0.000 0.250 161 V C 2.227 178.291 176.094 -0.049 0.000 1.060 161 V CA 2.281 64.569 62.300 -0.019 0.000 1.042 161 V CB -0.752 31.073 31.823 0.004 0.000 0.650 161 V HN 0.589 nan 8.190 nan 0.000 0.450 162 D N -0.644 119.759 120.400 0.006 0.000 2.264 162 D HA -0.098 4.512 4.640 -0.049 0.000 0.208 162 D C 1.942 178.234 176.300 -0.013 0.000 0.966 162 D CA 0.994 54.999 54.000 0.009 0.000 0.864 162 D CB 0.060 40.891 40.800 0.051 0.000 0.933 162 D HN 0.382 nan 8.370 nan 0.000 0.499 163 V N 0.694 120.585 119.914 -0.037 0.000 3.406 163 V HA -0.004 4.086 4.120 -0.049 0.000 0.263 163 V C 2.113 178.089 176.094 -0.197 0.000 1.172 163 V CA 0.330 62.581 62.300 -0.080 0.000 1.140 163 V CB -0.048 31.748 31.823 -0.044 0.000 0.784 163 V HN 0.145 nan 8.190 nan 0.000 0.467 164 L N -0.511 120.554 121.223 -0.262 0.000 2.275 164 L HA -0.110 4.200 4.340 -0.049 0.000 0.215 164 L C 2.089 178.844 176.870 -0.191 0.000 1.119 164 L CA 1.142 55.789 54.840 -0.323 0.000 0.790 164 L CB -0.626 41.200 42.059 -0.388 0.000 0.919 164 L HN 0.323 nan 8.230 nan 0.000 0.443 165 D N -0.151 120.173 120.400 -0.126 0.000 2.218 165 D HA -0.134 4.477 4.640 -0.049 0.000 0.204 165 D C 2.253 178.507 176.300 -0.076 0.000 0.976 165 D CA 1.628 55.578 54.000 -0.083 0.000 0.853 165 D CB 0.129 40.895 40.800 -0.057 0.000 0.939 165 D HN 0.363 nan 8.370 nan 0.000 0.481 166 S N -0.005 115.642 115.700 -0.088 0.000 2.575 166 S HA 0.026 4.466 4.470 -0.049 0.000 0.215 166 S C 1.306 175.856 174.600 -0.083 0.000 0.966 166 S CA -0.347 57.810 58.200 -0.071 0.000 0.911 166 S CB -0.356 62.810 63.200 -0.057 0.000 0.780 166 S HN 0.384 nan 8.310 nan 0.000 0.514 167 I N -2.428 118.075 120.570 -0.112 0.000 3.083 167 I HA 0.517 4.658 4.170 -0.049 0.000 0.336 167 I C 0.949 177.014 176.117 -0.087 0.000 1.497 167 I CA -0.753 60.484 61.300 -0.106 0.000 0.936 167 I CB 0.468 38.380 38.000 -0.146 0.000 1.671 167 I HN -0.055 nan 8.210 nan 0.000 0.535 168 K N 1.698 122.057 120.400 -0.069 0.000 2.063 168 K HA -0.058 4.232 4.320 -0.049 0.000 0.208 168 K C 0.705 177.286 176.600 -0.031 0.000 1.048 168 K CA 1.969 58.225 56.287 -0.051 0.000 0.928 168 K CB 0.053 32.529 32.500 -0.041 0.000 0.713 168 K HN 0.697 nan 8.250 nan 0.000 0.442 169 T N -1.379 113.159 114.554 -0.027 0.000 2.918 169 T HA 0.225 4.545 4.350 -0.049 0.000 0.286 169 T C -0.664 174.026 174.700 -0.017 0.000 1.026 169 T CA -1.092 60.999 62.100 -0.016 0.000 1.031 169 T CB 1.813 70.672 68.868 -0.015 0.000 1.046 169 T HN 0.082 nan 8.240 nan 0.000 0.479 170 K N 0.592 120.983 120.400 -0.015 0.000 2.473 170 K HA 0.210 4.500 4.320 -0.049 0.000 0.277 170 K C 1.366 177.944 176.600 -0.037 0.000 1.052 170 K CA 1.475 57.742 56.287 -0.034 0.000 1.114 170 K CB -0.828 31.636 32.500 -0.060 0.000 0.869 170 K HN 1.128 nan 8.250 nan 0.000 0.481 171 G N 3.385 112.165 108.800 -0.034 0.000 2.238 171 G HA2 -0.186 3.745 3.960 -0.049 0.000 0.217 171 G HA3 -0.186 3.745 3.960 -0.049 0.000 0.217 171 G C -0.378 174.504 174.900 -0.031 0.000 0.996 171 G CA -0.342 44.738 45.100 -0.033 0.000 0.632 171 G HN 0.541 nan 8.290 nan 0.000 0.503 172 K N 1.607 121.988 120.400 -0.032 0.000 2.270 172 K HA 0.593 4.884 4.320 -0.049 0.000 0.276 172 K C 0.329 176.903 176.600 -0.044 0.000 1.023 172 K CA 0.600 56.865 56.287 -0.037 0.000 0.955 172 K CB 1.488 33.964 32.500 -0.040 0.000 0.975 172 K HN 0.824 nan 8.250 nan 0.000 0.471 173 S N -0.252 115.421 115.700 -0.046 0.000 2.546 173 S HA 0.815 5.255 4.470 -0.049 0.000 0.274 173 S C -0.999 173.570 174.600 -0.051 0.000 1.121 173 S CA -1.039 57.128 58.200 -0.055 0.000 0.887 173 S CB 2.108 65.280 63.200 -0.047 0.000 1.094 173 S HN 0.612 nan 8.310 nan 0.000 0.474 174 A N 1.077 123.861 122.820 -0.061 0.000 2.384 174 A HA 0.712 5.002 4.320 -0.049 0.000 0.312 174 A C -0.491 177.099 177.584 0.010 0.000 1.113 174 A CA -0.740 51.280 52.037 -0.028 0.000 0.779 174 A CB 1.019 20.000 19.000 -0.031 0.000 1.307 174 A HN 0.947 nan 8.150 nan 0.000 0.436 175 D N -0.174 120.246 120.400 0.035 0.000 2.472 175 D HA 0.134 4.744 4.640 -0.049 0.000 0.237 175 D C -1.230 175.169 176.300 0.166 0.000 1.141 175 D CA 0.825 54.859 54.000 0.057 0.000 0.875 175 D CB 0.325 41.141 40.800 0.027 0.000 1.192 175 D HN 0.324 nan 8.370 nan 0.000 0.450 176 F N 2.342 122.239 119.950 -0.088 0.000 2.453 176 F HA 0.046 4.550 4.527 -0.038 0.000 0.382 176 F C 0.078 175.835 175.800 -0.071 0.000 1.495 176 F CA -0.410 57.533 58.000 -0.094 0.000 1.071 176 F CB 0.147 39.045 39.000 -0.170 0.000 1.577 176 F HN 0.212 nan 8.300 nan 0.000 0.508 177 T N -1.991 112.503 114.554 -0.100 0.000 2.802 177 T HA 0.195 4.516 4.350 -0.049 0.000 0.305 177 T C 0.658 175.285 174.700 -0.122 0.000 1.053 177 T CA 0.302 62.349 62.100 -0.089 0.000 1.058 177 T CB 0.507 69.347 68.868 -0.046 0.000 0.988 177 T HN 0.449 nan 8.240 nan 0.000 0.539 178 N N -1.084 117.591 118.700 -0.041 0.000 2.727 178 N HA -0.188 4.523 4.740 -0.049 0.000 0.249 178 N C -0.994 174.510 175.510 -0.010 0.000 1.048 178 N CA 0.480 53.519 53.050 -0.019 0.000 0.714 178 N CB -1.762 36.704 38.487 -0.035 0.000 0.959 178 N HN 0.635 nan 8.380 nan 0.000 0.544 179 F N 1.272 121.148 119.950 -0.124 0.000 2.408 179 F HA 0.379 4.881 4.527 -0.041 0.000 0.344 179 F C 0.098 176.003 175.800 0.174 0.000 1.112 179 F CA -1.098 56.886 58.000 -0.027 0.000 1.096 179 F CB 0.940 39.945 39.000 0.008 0.000 1.129 179 F HN -0.031 nan 8.300 nan 0.000 0.486 180 D N 8.048 128.042 120.400 -0.677 0.000 2.373 180 D HA 0.313 4.924 4.640 -0.049 0.000 0.227 180 D C -2.016 173.887 176.300 -0.662 0.000 1.091 180 D CA -2.342 51.398 54.000 -0.434 0.000 0.840 180 D CB 2.002 42.650 40.800 -0.253 0.000 1.060 180 D HN 0.267 nan 8.370 nan 0.000 0.502 181 P HA 0.017 nan 4.420 nan 0.000 0.226 181 P C 1.214 178.523 177.300 0.015 0.000 1.153 181 P CA 0.453 63.518 63.100 -0.059 0.000 0.777 181 P CB 0.343 31.946 31.700 -0.163 0.000 0.794 182 R N -0.401 120.129 120.500 0.050 0.000 2.170 182 R HA -0.065 4.246 4.340 -0.049 0.000 0.242 182 R C 2.230 178.537 176.300 0.012 0.000 1.145 182 R CA 1.449 57.592 56.100 0.071 0.000 0.984 182 R CB -1.134 29.192 30.300 0.043 0.000 0.869 182 R HN 0.239 nan 8.270 nan 0.000 0.455 183 G N -0.190 108.584 108.800 -0.044 0.000 2.848 183 G HA2 -0.048 3.883 3.960 -0.049 0.000 0.208 183 G HA3 -0.048 3.883 3.960 -0.049 0.000 0.208 183 G C 1.076 176.008 174.900 0.054 0.000 1.152 183 G CA 0.046 45.140 45.100 -0.010 0.000 0.789 183 G HN 0.179 nan 8.290 nan 0.000 0.531 184 L N -0.311 120.948 121.223 0.061 0.000 2.731 184 L HA 0.395 4.706 4.340 -0.049 0.000 0.240 184 L C 0.594 177.501 176.870 0.063 0.000 1.120 184 L CA -0.213 54.681 54.840 0.091 0.000 0.913 184 L CB 0.200 42.295 42.059 0.061 0.000 1.213 184 L HN 0.039 nan 8.230 nan 0.000 0.515 185 L N 1.537 122.788 121.223 0.045 0.000 2.436 185 L HA 0.287 4.597 4.340 -0.049 0.000 0.265 185 L C -1.844 175.039 176.870 0.021 0.000 1.168 185 L CA -1.657 53.199 54.840 0.026 0.000 0.815 185 L CB 0.189 42.251 42.059 0.005 0.000 1.109 185 L HN -0.150 nan 8.230 nan 0.000 0.462 186 P HA 0.143 nan 4.420 nan 0.000 0.282 186 P C 0.121 177.415 177.300 -0.011 0.000 1.287 186 P CA -0.491 62.613 63.100 0.007 0.000 0.792 186 P CB 0.986 32.689 31.700 0.005 0.000 1.163 187 E N -0.517 119.674 120.200 -0.015 0.000 2.031 187 E HA -0.092 4.229 4.350 -0.049 0.000 0.193 187 E C 0.749 177.326 176.600 -0.038 0.000 0.994 187 E CA 1.088 57.474 56.400 -0.024 0.000 0.800 187 E CB -0.182 29.504 29.700 -0.024 0.000 0.752 187 E HN 0.371 nan 8.360 nan 0.000 0.447 188 S N -0.534 115.135 115.700 -0.051 0.000 2.554 188 S HA 0.229 4.669 4.470 -0.049 0.000 0.278 188 S C 0.343 174.905 174.600 -0.064 0.000 1.242 188 S CA -0.610 57.547 58.200 -0.071 0.000 1.051 188 S CB 0.810 63.944 63.200 -0.111 0.000 0.986 188 S HN 0.216 nan 8.310 nan 0.000 0.502 189 L N 2.862 124.056 121.223 -0.049 0.000 2.791 189 L HA 0.297 4.607 4.340 -0.049 0.000 0.239 189 L C -0.099 176.808 176.870 0.062 0.000 1.203 189 L CA -0.321 54.516 54.840 -0.005 0.000 1.002 189 L CB -0.144 41.913 42.059 -0.004 0.000 1.295 189 L HN 0.569 nan 8.230 nan 0.000 0.504 190 D N 1.335 121.688 120.400 -0.078 0.000 2.449 190 D HA 0.161 4.772 4.640 -0.049 0.000 0.236 190 D C -0.529 175.709 176.300 -0.103 0.000 1.149 190 D CA 0.865 54.748 54.000 -0.195 0.000 0.878 190 D CB 0.646 41.050 40.800 -0.660 0.000 1.198 190 D HN 0.142 nan 8.370 nan 0.000 0.446 191 Y N -1.552 118.689 120.300 -0.098 0.000 2.565 191 Y HA 0.420 4.941 4.550 -0.049 0.000 0.330 191 Y C -1.767 174.128 175.900 -0.009 0.000 1.150 191 Y CA -1.462 56.594 58.100 -0.073 0.000 1.055 191 Y CB 0.565 39.026 38.460 0.001 0.000 1.337 191 Y HN 0.242 nan 8.280 nan 0.000 0.457 192 W N 2.196 123.745 121.300 0.415 0.000 2.449 192 W HA 0.615 5.245 4.660 -0.050 0.000 0.331 192 W C -0.378 176.394 176.519 0.420 0.000 1.119 192 W CA -0.620 56.912 57.345 0.312 0.000 1.240 192 W CB 2.233 31.844 29.460 0.252 0.000 1.251 192 W HN 0.756 nan 8.180 nan 0.000 0.576 193 T N 3.075 117.973 114.554 0.573 0.000 2.893 193 T HA 0.658 4.979 4.350 -0.049 0.000 0.293 193 T C -1.540 173.420 174.700 0.434 0.000 1.027 193 T CA -0.263 62.105 62.100 0.446 0.000 0.988 193 T CB 1.215 70.303 68.868 0.366 0.000 1.043 193 T HN 0.324 nan 8.240 nan 0.000 0.461 194 Y N 2.116 122.553 120.300 0.227 0.000 2.624 194 Y HA 0.759 5.279 4.550 -0.050 0.000 0.334 194 Y C -3.191 172.837 175.900 0.214 0.000 1.155 194 Y CA -2.615 55.596 58.100 0.186 0.000 1.046 194 Y CB 0.822 39.377 38.460 0.157 0.000 1.316 194 Y HN 0.378 nan 8.280 nan 0.000 0.457 195 P HA 0.481 nan 4.420 nan 0.000 0.282 195 P C -0.376 176.998 177.300 0.123 0.000 1.262 195 P CA 0.462 63.603 63.100 0.068 0.000 0.773 195 P CB 1.659 33.429 31.700 0.116 0.000 0.879 196 G N 1.484 110.344 108.800 0.100 0.000 2.896 196 G HA2 0.633 4.563 3.960 -0.049 0.000 0.247 196 G HA3 0.633 4.563 3.960 -0.049 0.000 0.247 196 G C -1.125 173.925 174.900 0.250 0.000 1.187 196 G CA -0.322 44.939 45.100 0.269 0.000 0.837 196 G HN 0.659 nan 8.290 nan 0.000 0.559 197 S N -1.388 114.540 115.700 0.380 0.000 2.651 197 S HA 0.706 5.146 4.470 -0.049 0.000 0.279 197 S C -0.578 174.216 174.600 0.323 0.000 1.148 197 S CA -0.746 57.603 58.200 0.249 0.000 0.837 197 S CB 1.076 64.383 63.200 0.179 0.000 1.138 197 S HN 0.703 nan 8.310 nan 0.000 0.478 198 L N 1.828 123.149 121.223 0.163 0.000 2.485 198 L HA 0.238 4.549 4.340 -0.049 0.000 0.275 198 L C 1.845 178.822 176.870 0.179 0.000 1.207 198 L CA 0.134 55.073 54.840 0.165 0.000 0.855 198 L CB 0.394 42.473 42.059 0.034 0.000 1.114 198 L HN 1.074 nan 8.230 nan 0.000 0.485 199 T N -3.263 111.446 114.554 0.259 0.000 3.107 199 T HA 0.052 4.373 4.350 -0.049 0.000 0.249 199 T C 0.618 175.395 174.700 0.129 0.000 1.096 199 T CA 0.198 62.433 62.100 0.225 0.000 1.012 199 T CB -0.266 68.759 68.868 0.262 0.000 0.977 199 T HN 0.732 nan 8.240 nan 0.000 0.527 200 T N -0.603 113.879 114.554 -0.119 0.000 2.912 200 T HA 0.645 4.965 4.350 -0.049 0.000 0.288 200 T C -3.312 170.741 174.700 -1.079 0.000 1.030 200 T CA -2.522 59.148 62.100 -0.716 0.000 1.020 200 T CB 1.679 70.220 68.868 -0.546 0.000 1.056 200 T HN -0.201 nan 8.240 nan 0.000 0.480 201 P HA 0.124 nan 4.420 nan 0.000 0.266 201 P C -1.765 174.806 177.300 -1.215 0.000 1.193 201 P CA -0.983 60.982 63.100 -1.891 0.000 0.770 201 P CB 0.010 29.997 31.700 -2.855 0.000 0.836 202 P HA 0.124 nan 4.420 nan 0.000 0.255 202 P C 0.083 177.122 177.300 -0.436 0.000 1.357 202 P CA 0.127 62.709 63.100 -0.864 0.000 0.839 202 P CB -0.155 31.403 31.700 -0.237 0.000 1.356 203 L N -3.060 117.924 121.223 -0.399 0.000 4.040 203 L HA -0.215 4.095 4.340 -0.049 0.000 0.410 203 L C 0.225 177.065 176.870 -0.049 0.000 1.187 203 L CA 0.097 54.834 54.840 -0.172 0.000 0.956 203 L CB -2.353 39.637 42.059 -0.115 0.000 2.022 203 L HN 0.069 nan 8.230 nan 0.000 0.897 204 L N 0.735 121.921 121.223 -0.061 0.000 2.490 204 L HA 0.029 4.340 4.340 -0.049 0.000 0.274 204 L C 1.281 178.152 176.870 0.002 0.000 1.201 204 L CA 0.465 55.286 54.840 -0.031 0.000 0.869 204 L CB 0.151 42.171 42.059 -0.064 0.000 1.123 204 L HN 0.128 nan 8.230 nan 0.000 0.484 205 E N 2.471 122.679 120.200 0.014 0.000 2.232 205 E HA 0.107 4.427 4.350 -0.049 0.000 0.296 205 E C -0.152 176.457 176.600 0.015 0.000 1.372 205 E CA -0.222 56.202 56.400 0.040 0.000 1.527 205 E CB 0.113 29.843 29.700 0.051 0.000 1.424 205 E HN 0.639 nan 8.360 nan 0.000 0.485 206 C N 0.796 120.092 119.300 -0.007 0.000 3.125 206 C HA 0.214 4.645 4.460 -0.049 0.000 0.284 206 C C 0.531 175.503 174.990 -0.030 0.000 1.386 206 C CA -0.436 58.561 59.018 -0.035 0.000 1.763 206 C CB -0.246 27.439 27.740 -0.091 0.000 2.377 206 C HN 0.236 nan 8.230 nan 0.000 0.620 207 V N 1.237 121.125 119.914 -0.043 0.000 2.513 207 V HA 0.421 4.512 4.120 -0.049 0.000 0.299 207 V C 0.087 176.066 176.094 -0.192 0.000 1.035 207 V CA 0.077 62.273 62.300 -0.173 0.000 0.889 207 V CB 1.738 33.343 31.823 -0.364 0.000 0.988 207 V HN 0.280 nan 8.190 nan 0.000 0.440 208 T N 4.046 118.441 114.554 -0.265 0.000 2.738 208 T HA 0.323 4.644 4.350 -0.049 0.000 0.298 208 T C -0.663 173.804 174.700 -0.388 0.000 0.962 208 T CA -0.018 61.930 62.100 -0.253 0.000 0.972 208 T CB 0.171 68.904 68.868 -0.225 0.000 0.928 208 T HN 0.595 nan 8.240 nan 0.000 0.474 209 W N 3.821 124.904 121.300 -0.362 0.000 2.338 209 W HA 0.571 5.199 4.660 -0.053 0.000 0.307 209 W C -0.184 176.202 176.519 -0.222 0.000 1.167 209 W CA -0.794 56.335 57.345 -0.360 0.000 1.208 209 W CB 0.650 29.715 29.460 -0.659 0.000 1.228 209 W HN 0.469 nan 8.180 nan 0.000 0.499 210 I N 5.296 125.907 120.570 0.069 0.000 2.420 210 I HA 0.237 4.378 4.170 -0.049 0.000 0.282 210 I C -0.774 175.422 176.117 0.132 0.000 1.019 210 I CA -0.959 60.348 61.300 0.011 0.000 1.130 210 I CB 0.869 38.683 38.000 -0.310 0.000 1.262 210 I HN -0.090 nan 8.210 nan 0.000 0.454 211 V N 6.970 127.033 119.914 0.248 0.000 2.334 211 V HA 0.380 4.470 4.120 -0.049 0.000 0.281 211 V C 0.344 176.613 176.094 0.293 0.000 1.016 211 V CA -0.602 61.812 62.300 0.191 0.000 0.832 211 V CB 1.455 33.337 31.823 0.098 0.000 0.999 211 V HN 0.517 nan 8.190 nan 0.000 0.439 212 L N 4.151 125.456 121.223 0.137 0.000 2.426 212 L HA 0.298 4.608 4.340 -0.049 0.000 0.271 212 L C 1.637 178.601 176.870 0.158 0.000 1.169 212 L CA -0.034 54.867 54.840 0.103 0.000 0.836 212 L CB 0.614 42.691 42.059 0.030 0.000 1.112 212 L HN 0.704 nan 8.230 nan 0.000 0.465 213 K N 2.073 122.425 120.400 -0.081 0.000 2.186 213 K HA -0.011 4.280 4.320 -0.049 0.000 0.202 213 K C 0.613 177.239 176.600 0.043 0.000 1.052 213 K CA 0.585 56.772 56.287 -0.165 0.000 0.965 213 K CB 0.329 32.328 32.500 -0.835 0.000 0.746 213 K HN 0.621 nan 8.250 nan 0.000 0.457 214 E N 2.889 123.071 120.200 -0.030 0.000 2.130 214 E HA 0.167 4.488 4.350 -0.049 0.000 0.284 214 E C -2.348 174.284 176.600 0.053 0.000 1.018 214 E CA -2.717 53.686 56.400 0.004 0.000 0.817 214 E CB 1.025 30.697 29.700 -0.048 0.000 1.078 214 E HN 0.151 nan 8.360 nan 0.000 0.396 215 P HA 0.093 nan 4.420 nan 0.000 0.274 215 P C -0.061 177.284 177.300 0.074 0.000 1.246 215 P CA -0.152 62.983 63.100 0.059 0.000 0.795 215 P CB 0.667 32.403 31.700 0.059 0.000 1.006 216 I N -1.761 118.859 120.570 0.084 0.000 2.566 216 I HA 0.533 4.674 4.170 -0.049 0.000 0.303 216 I C 0.237 176.408 176.117 0.091 0.000 0.983 216 I CA -0.787 60.562 61.300 0.081 0.000 1.235 216 I CB 1.585 39.639 38.000 0.089 0.000 1.386 216 I HN 0.265 nan 8.210 nan 0.000 0.494 217 S N 5.191 120.932 115.700 0.068 0.000 2.525 217 S HA 0.788 5.229 4.470 -0.049 0.000 0.290 217 S C -0.351 174.266 174.600 0.029 0.000 1.152 217 S CA -0.416 57.818 58.200 0.057 0.000 1.072 217 S CB 1.671 64.899 63.200 0.047 0.000 1.027 217 S HN 0.997 nan 8.310 nan 0.000 0.500 218 V N 0.787 120.700 119.914 -0.001 0.000 3.074 218 V HA 0.879 4.969 4.120 -0.049 0.000 0.314 218 V C 0.122 176.176 176.094 -0.066 0.000 1.117 218 V CA -0.669 61.598 62.300 -0.055 0.000 1.014 218 V CB 1.210 32.950 31.823 -0.138 0.000 1.057 218 V HN 1.179 nan 8.190 nan 0.000 0.438 219 S N 0.983 116.633 115.700 -0.083 0.000 2.603 219 S HA 0.236 4.677 4.470 -0.049 0.000 0.268 219 S C 1.240 175.782 174.600 -0.097 0.000 1.317 219 S CA 0.461 58.618 58.200 -0.071 0.000 1.012 219 S CB 1.114 64.280 63.200 -0.057 0.000 0.926 219 S HN 1.150 nan 8.310 nan 0.000 0.539 220 S N 1.078 116.738 115.700 -0.067 0.000 2.383 220 S HA -0.137 4.304 4.470 -0.049 0.000 0.229 220 S C 1.911 176.461 174.600 -0.083 0.000 1.030 220 S CA 1.554 59.715 58.200 -0.065 0.000 1.002 220 S CB -0.589 62.589 63.200 -0.036 0.000 0.829 220 S HN 0.855 nan 8.310 nan 0.000 0.467 221 E N 0.533 120.686 120.200 -0.078 0.000 2.299 221 E HA -0.059 4.261 4.350 -0.049 0.000 0.193 221 E C 1.842 178.373 176.600 -0.116 0.000 0.998 221 E CA 0.346 56.700 56.400 -0.077 0.000 0.851 221 E CB -0.422 29.248 29.700 -0.050 0.000 0.795 221 E HN 0.620 nan 8.360 nan 0.000 0.492 222 Q N 1.055 120.758 119.800 -0.161 0.000 2.016 222 Q HA -0.087 4.224 4.340 -0.049 0.000 0.200 222 Q C 2.512 178.240 176.000 -0.454 0.000 0.978 222 Q CA 1.934 57.578 55.803 -0.264 0.000 0.833 222 Q CB -0.141 28.433 28.738 -0.273 0.000 0.895 222 Q HN 0.201 nan 8.270 nan 0.000 0.427 223 V N 1.057 120.693 119.914 -0.462 0.000 2.407 223 V HA -0.248 3.842 4.120 -0.049 0.000 0.248 223 V C 2.260 178.207 176.094 -0.246 0.000 1.055 223 V CA 1.372 63.373 62.300 -0.499 0.000 1.049 223 V CB -0.812 30.842 31.823 -0.282 0.000 0.662 223 V HN 0.308 nan 8.190 nan 0.000 0.455 224 L N -0.188 120.948 121.223 -0.144 0.000 2.043 224 L HA -0.221 4.089 4.340 -0.049 0.000 0.212 224 L C 2.762 179.605 176.870 -0.044 0.000 1.075 224 L CA 1.905 56.708 54.840 -0.061 0.000 0.752 224 L CB -0.573 41.459 42.059 -0.045 0.000 0.891 224 L HN 0.320 nan 8.230 nan 0.000 0.432 225 K N -0.994 119.367 120.400 -0.065 0.000 2.148 225 K HA -0.132 4.159 4.320 -0.049 0.000 0.204 225 K C 2.076 178.679 176.600 0.006 0.000 1.050 225 K CA 0.988 57.255 56.287 -0.033 0.000 0.942 225 K CB -0.178 32.295 32.500 -0.044 0.000 0.724 225 K HN 0.084 nan 8.250 nan 0.000 0.446 226 F N 1.834 121.562 119.950 -0.370 0.000 2.126 226 F HA -0.134 4.373 4.527 -0.033 0.000 0.299 226 F C 2.095 177.720 175.800 -0.291 0.000 1.096 226 F CA 1.258 58.882 58.000 -0.626 0.000 1.255 226 F CB -0.438 37.803 39.000 -1.265 0.000 0.997 226 F HN -0.067 nan 8.300 nan 0.000 0.479 227 R N 0.018 120.560 120.500 0.069 0.000 2.339 227 R HA -0.060 4.251 4.340 -0.049 0.000 0.199 227 R C 1.591 177.966 176.300 0.124 0.000 1.018 227 R CA 0.506 56.734 56.100 0.213 0.000 1.036 227 R CB -0.145 30.258 30.300 0.172 0.000 0.899 227 R HN 0.281 nan 8.270 nan 0.000 0.473 228 K N -0.141 120.294 120.400 0.060 0.000 2.393 228 K HA 0.067 4.357 4.320 -0.049 0.000 0.193 228 K C 0.073 176.677 176.600 0.008 0.000 1.026 228 K CA -0.110 56.190 56.287 0.023 0.000 1.064 228 K CB 0.307 32.806 32.500 -0.003 0.000 0.833 228 K HN -0.054 nan 8.250 nan 0.000 0.521 229 L N 1.909 123.149 121.223 0.028 0.000 2.467 229 L HA 0.026 4.337 4.340 -0.049 0.000 0.270 229 L C 0.035 176.881 176.870 -0.041 0.000 1.205 229 L CA 0.551 55.398 54.840 0.012 0.000 0.828 229 L CB 0.158 42.280 42.059 0.105 0.000 1.101 229 L HN 0.100 nan 8.230 nan 0.000 0.479 230 N N 1.864 120.536 118.700 -0.048 0.000 2.417 230 N HA 0.269 4.980 4.740 -0.049 0.000 0.300 230 N C 0.469 175.945 175.510 -0.056 0.000 1.102 230 N CA -0.553 52.461 53.050 -0.061 0.000 0.886 230 N CB 1.187 39.671 38.487 -0.006 0.000 1.203 230 N HN 0.447 nan 8.380 nan 0.000 0.496 231 F N 0.337 120.292 119.950 0.009 0.000 2.206 231 F HA -0.081 4.393 4.527 -0.089 0.000 0.298 231 F C 1.683 177.434 175.800 -0.081 0.000 1.090 231 F CA 0.126 58.098 58.000 -0.046 0.000 1.323 231 F CB 0.067 39.047 39.000 -0.033 0.000 1.028 231 F HN 0.535 nan 8.300 nan 0.000 0.492 232 N N 1.219 120.004 118.700 0.141 0.000 2.354 232 N HA 0.139 4.849 4.740 -0.049 0.000 0.246 232 N C 0.159 175.676 175.510 0.013 0.000 1.285 232 N CA 0.223 53.304 53.050 0.052 0.000 0.925 232 N CB 0.479 38.993 38.487 0.046 0.000 1.174 232 N HN 0.047 nan 8.380 nan 0.000 0.478 233 G N -0.989 107.806 108.800 -0.009 0.000 2.462 233 G HA2 0.143 4.074 3.960 -0.049 0.000 0.319 233 G HA3 0.143 4.074 3.960 -0.049 0.000 0.319 233 G C -0.448 174.445 174.900 -0.011 0.000 1.171 233 G CA -0.602 44.488 45.100 -0.018 0.000 0.920 233 G HN 0.703 nan 8.290 nan 0.000 0.499 234 E N -0.465 119.727 120.200 -0.015 0.000 2.608 234 E HA 0.208 4.529 4.350 -0.049 0.000 0.259 234 E C 1.343 177.938 176.600 -0.010 0.000 0.951 234 E CA 1.234 57.627 56.400 -0.012 0.000 0.945 234 E CB 0.030 29.721 29.700 -0.015 0.000 0.916 234 E HN 1.099 nan 8.360 nan 0.000 0.477 235 G N 3.536 112.332 108.800 -0.007 0.000 2.160 235 G HA2 -0.306 3.624 3.960 -0.049 0.000 0.251 235 G HA3 -0.306 3.624 3.960 -0.049 0.000 0.251 235 G C 0.005 174.903 174.900 -0.003 0.000 1.008 235 G CA 0.615 45.712 45.100 -0.005 0.000 0.724 235 G HN 0.576 nan 8.290 nan 0.000 0.514 236 E N -0.067 120.132 120.200 -0.000 0.000 2.232 236 E HA 0.544 4.864 4.350 -0.049 0.000 0.264 236 E C -2.198 174.408 176.600 0.010 0.000 0.973 236 E CA -2.239 54.163 56.400 0.003 0.000 0.849 236 E CB 1.247 30.949 29.700 0.003 0.000 1.198 236 E HN 0.048 nan 8.360 nan 0.000 0.407 237 P HA -0.125 nan 4.420 nan 0.000 0.259 237 P C -0.982 176.336 177.300 0.031 0.000 1.163 237 P CA 0.566 63.678 63.100 0.020 0.000 0.760 237 P CB 0.265 31.978 31.700 0.021 0.000 0.762 238 E N 2.858 123.076 120.200 0.031 0.000 2.351 238 E HA -0.011 4.310 4.350 -0.049 0.000 0.266 238 E C -0.427 176.208 176.600 0.059 0.000 1.031 238 E CA -0.000 56.422 56.400 0.037 0.000 0.911 238 E CB 0.263 29.979 29.700 0.027 0.000 0.986 238 E HN 0.341 nan 8.360 nan 0.000 0.446 239 E N 4.989 125.239 120.200 0.083 0.000 2.145 239 E HA 0.222 4.543 4.350 -0.049 0.000 0.262 239 E C -0.757 175.897 176.600 0.090 0.000 0.883 239 E CA -0.606 55.880 56.400 0.143 0.000 0.748 239 E CB 0.915 30.751 29.700 0.227 0.000 1.140 239 E HN 0.557 nan 8.360 nan 0.000 0.417 240 L N 3.965 125.215 121.223 0.045 0.000 2.426 240 L HA 0.227 4.537 4.340 -0.049 0.000 0.271 240 L C 0.732 177.370 176.870 -0.386 0.000 1.169 240 L CA 0.092 54.888 54.840 -0.072 0.000 0.836 240 L CB 0.593 42.656 42.059 0.007 0.000 1.112 240 L HN 0.543 nan 8.230 nan 0.000 0.465 241 M N 5.755 125.016 119.600 -0.565 0.000 2.775 241 M HA 0.297 4.748 4.480 -0.049 0.000 0.313 241 M C -0.807 175.264 176.300 -0.381 0.000 1.429 241 M CA -0.283 54.365 55.300 -1.087 0.000 1.494 241 M CB -0.175 32.087 32.600 -0.563 0.000 1.274 241 M HN 0.452 nan 8.290 nan 0.000 0.491 242 V N 0.538 120.246 119.914 -0.344 0.000 3.159 242 V HA 0.553 4.644 4.120 -0.049 0.000 0.308 242 V C -0.363 175.741 176.094 0.017 0.000 1.190 242 V CA -1.008 61.267 62.300 -0.041 0.000 1.037 242 V CB 1.932 33.849 31.823 0.157 0.000 1.060 242 V HN 0.701 nan 8.190 nan 0.000 0.437 243 D N 2.092 122.546 120.400 0.090 0.000 2.686 243 D HA -0.166 4.444 4.640 -0.049 0.000 0.235 243 D C 0.289 176.460 176.300 -0.216 0.000 1.160 243 D CA 1.434 55.519 54.000 0.141 0.000 0.645 243 D CB -0.990 39.880 40.800 0.118 0.000 1.039 243 D HN 1.058 nan 8.370 nan 0.000 0.423 244 N N 0.331 118.802 118.700 -0.382 0.000 3.091 244 N HA 0.054 4.765 4.740 -0.049 0.000 0.301 244 N C -0.113 175.038 175.510 -0.599 0.000 1.325 244 N CA -0.540 51.838 53.050 -1.121 0.000 1.143 244 N CB -0.437 37.629 38.487 -0.702 0.000 1.450 244 N HN 0.412 nan 8.380 nan 0.000 0.542 245 W N -0.670 120.461 121.300 -0.282 0.000 2.761 245 W HA 0.545 5.175 4.660 -0.051 0.000 0.340 245 W C -0.368 176.311 176.519 0.265 0.000 1.072 245 W CA -1.119 56.266 57.345 0.067 0.000 1.215 245 W CB 0.692 30.190 29.460 0.063 0.000 1.420 245 W HN -0.139 nan 8.180 nan 0.000 0.519 246 R N 2.871 123.622 120.500 0.420 0.000 2.349 246 R HA 0.416 4.726 4.340 -0.049 0.000 0.299 246 R C -2.240 174.232 176.300 0.287 0.000 1.027 246 R CA -1.457 54.776 56.100 0.222 0.000 0.958 246 R CB 1.229 31.671 30.300 0.236 0.000 1.047 246 R HN 0.113 nan 8.270 nan 0.000 0.468 247 P HA 0.083 nan 4.420 nan 0.000 0.274 247 P C -1.149 176.212 177.300 0.101 0.000 1.246 247 P CA -0.309 62.952 63.100 0.268 0.000 0.795 247 P CB 0.685 32.473 31.700 0.147 0.000 1.006 248 A N 1.962 124.826 122.820 0.074 0.000 2.540 248 A HA 0.114 4.404 4.320 -0.049 0.000 0.239 248 A C 0.250 177.819 177.584 -0.026 0.000 1.061 248 A CA 0.360 52.385 52.037 -0.021 0.000 0.758 248 A CB -0.471 18.512 19.000 -0.029 0.000 0.991 248 A HN 0.404 nan 8.150 nan 0.000 0.502 249 Q N 0.897 120.669 119.800 -0.047 0.000 2.241 249 Q HA 0.500 4.810 4.340 -0.049 0.000 0.262 249 Q C -2.528 173.449 176.000 -0.038 0.000 1.014 249 Q CA -2.093 53.692 55.803 -0.030 0.000 0.885 249 Q CB 0.265 28.999 28.738 -0.006 0.000 1.311 249 Q HN 0.487 nan 8.270 nan 0.000 0.461 250 P HA -0.001 nan 4.420 nan 0.000 0.268 250 P C 0.537 177.822 177.300 -0.025 0.000 1.204 250 P CA -0.179 62.905 63.100 -0.027 0.000 0.768 250 P CB 0.533 32.222 31.700 -0.018 0.000 0.842 251 L N 3.682 124.881 121.223 -0.040 0.000 2.027 251 L HA -0.060 4.250 4.340 -0.049 0.000 0.206 251 L C 0.503 177.373 176.870 0.001 0.000 1.074 251 L CA 1.494 56.309 54.840 -0.041 0.000 0.745 251 L CB -1.062 40.957 42.059 -0.066 0.000 0.898 251 L HN 0.423 nan 8.230 nan 0.000 0.433 252 K N 0.846 121.246 120.400 0.000 0.000 3.619 252 K HA -0.317 3.973 4.320 -0.049 0.000 0.275 252 K C 0.693 177.306 176.600 0.022 0.000 0.993 252 K CA 0.662 56.956 56.287 0.013 0.000 0.787 252 K CB -1.757 30.756 32.500 0.021 0.000 1.431 252 K HN 0.712 nan 8.250 nan 0.000 0.451 253 N N -0.876 117.834 118.700 0.017 0.000 2.780 253 N HA -0.231 4.479 4.740 -0.049 0.000 0.196 253 N C -0.259 175.271 175.510 0.033 0.000 1.276 253 N CA 1.448 54.511 53.050 0.023 0.000 1.807 253 N CB -0.373 38.130 38.487 0.027 0.000 0.922 253 N HN 0.467 nan 8.380 nan 0.000 0.521 254 R N 1.754 122.282 120.500 0.047 0.000 2.817 254 R HA -0.035 4.276 4.340 -0.049 0.000 0.264 254 R C 0.284 176.619 176.300 0.058 0.000 1.009 254 R CA 1.187 57.331 56.100 0.074 0.000 1.133 254 R CB 0.161 30.532 30.300 0.118 0.000 1.013 254 R HN 0.372 nan 8.270 nan 0.000 0.453 255 Q N 1.917 121.768 119.800 0.084 0.000 2.321 255 Q HA 0.389 4.699 4.340 -0.049 0.000 0.270 255 Q C -1.027 175.040 176.000 0.112 0.000 1.032 255 Q CA -0.631 55.214 55.803 0.070 0.000 0.784 255 Q CB 1.431 30.203 28.738 0.057 0.000 1.264 255 Q HN 0.486 nan 8.270 nan 0.000 0.448 256 I N 2.741 123.361 120.570 0.085 0.000 2.342 256 I HA 0.305 4.445 4.170 -0.049 0.000 0.291 256 I C -0.156 176.053 176.117 0.153 0.000 1.010 256 I CA -0.510 60.874 61.300 0.141 0.000 1.308 256 I CB 1.063 39.088 38.000 0.042 0.000 1.400 256 I HN 0.457 nan 8.210 nan 0.000 0.488 257 K N 5.258 125.776 120.400 0.196 0.000 2.164 257 K HA 0.769 5.060 4.320 -0.049 0.000 0.258 257 K C -0.631 176.042 176.600 0.122 0.000 0.951 257 K CA -0.718 55.635 56.287 0.110 0.000 0.844 257 K CB 2.159 34.689 32.500 0.051 0.000 1.099 257 K HN 0.660 nan 8.250 nan 0.000 0.435 258 A N 0.878 123.670 122.820 -0.046 0.000 2.312 258 A HA 0.260 4.551 4.320 -0.049 0.000 0.326 258 A C 0.815 178.146 177.584 -0.422 0.000 1.172 258 A CA -0.571 51.269 52.037 -0.328 0.000 0.821 258 A CB 0.845 19.453 19.000 -0.654 0.000 1.166 258 A HN 0.802 nan 8.150 nan 0.000 0.493 259 S N 0.891 116.267 115.700 -0.540 0.000 2.558 259 S HA 0.236 4.677 4.470 -0.049 0.000 0.217 259 S C 0.307 174.930 174.600 0.038 0.000 0.975 259 S CA 0.281 58.208 58.200 -0.455 0.000 0.912 259 S CB -0.686 61.843 63.200 -1.119 0.000 0.776 259 S HN 0.838 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.934 119.950 -0.027 0.000 2.286 260 F HA 0.000 4.497 4.527 -0.050 0.000 0.279 260 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 260 F CB 0.000 38.891 39.000 -0.181 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574