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 1cil_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 0.000 175.371 175.328 0.072 0.000 0.993 4 H CA 0.000 56.080 56.048 0.052 0.000 1.023 4 H CB 0.000 29.774 29.762 0.020 0.000 1.292 5 W N 1.700 123.087 121.300 0.146 0.000 2.150 5 W HA 0.526 5.183 4.660 -0.004 0.000 0.341 5 W C -0.479 176.080 176.519 0.066 0.000 1.276 5 W CA 0.309 57.687 57.345 0.055 0.000 1.238 5 W CB -0.060 29.282 29.460 -0.197 0.000 1.128 5 W HN 0.712 nan 8.180 nan 0.000 0.581 6 G N 1.234 110.192 108.800 0.262 0.000 2.677 6 G HA2 0.373 4.306 3.960 -0.045 0.000 0.283 6 G HA3 0.373 4.306 3.960 -0.045 0.000 0.283 6 G C -1.777 173.081 174.900 -0.070 0.000 1.221 6 G CA -0.672 44.389 45.100 -0.066 0.000 0.851 6 G HN 0.462 nan 8.290 nan 0.000 0.504 7 Y N 0.666 120.960 120.300 -0.011 0.000 2.588 7 Y HA 0.445 4.960 4.550 -0.057 0.000 0.247 7 Y C 1.575 177.415 175.900 -0.099 0.000 1.157 7 Y CA -0.149 57.938 58.100 -0.021 0.000 1.215 7 Y CB 1.038 39.489 38.460 -0.015 0.000 1.245 7 Y HN 0.655 nan 8.280 nan 0.000 0.534 8 G N 0.180 108.976 108.800 -0.006 0.000 2.588 8 G HA2 0.102 4.035 3.960 -0.045 0.000 0.281 8 G HA3 0.102 4.035 3.960 -0.045 0.000 0.281 8 G C 0.887 175.753 174.900 -0.056 0.000 1.236 8 G CA -0.391 44.697 45.100 -0.018 0.000 0.969 8 G HN 0.207 nan 8.290 nan 0.000 0.504 9 K N -1.222 119.109 120.400 -0.115 0.000 2.103 9 K HA -0.160 4.133 4.320 -0.045 0.000 0.207 9 K C 1.953 178.372 176.600 -0.301 0.000 1.048 9 K CA 1.821 57.971 56.287 -0.228 0.000 0.930 9 K CB -0.199 32.090 32.500 -0.353 0.000 0.716 9 K HN 0.674 nan 8.250 nan 0.000 0.444 10 H N -1.123 117.913 119.070 -0.057 0.000 2.544 10 H HA 0.059 4.586 4.556 -0.047 0.000 0.269 10 H C 0.527 175.530 175.328 -0.542 0.000 0.970 10 H CA 0.907 56.812 56.048 -0.238 0.000 1.219 10 H CB 0.326 30.000 29.762 -0.146 0.000 1.421 10 H HN 0.423 nan 8.280 nan 0.000 0.555 11 N N -0.476 118.114 118.700 -0.184 0.000 2.167 11 N HA 0.095 4.808 4.740 -0.045 0.000 0.234 11 N C 0.596 176.196 175.510 0.150 0.000 1.312 11 N CA 0.212 53.219 53.050 -0.071 0.000 0.861 11 N CB 0.009 38.503 38.487 0.013 0.000 1.217 11 N HN 0.147 nan 8.380 nan 0.000 0.504 12 G N 1.203 110.046 108.800 0.072 0.000 2.535 12 G HA2 0.323 4.256 3.960 -0.045 0.000 0.282 12 G HA3 0.323 4.256 3.960 -0.045 0.000 0.282 12 G C -1.548 172.987 174.900 -0.608 0.000 1.350 12 G CA -1.179 43.850 45.100 -0.117 0.000 1.039 12 G HN -0.089 nan 8.290 nan 0.000 0.509 13 P HA -0.125 nan 4.420 nan 0.000 0.217 13 P C 1.771 178.597 177.300 -0.790 0.000 1.148 13 P CA 1.528 63.612 63.100 -1.694 0.000 0.828 13 P CB 0.181 31.205 31.700 -1.127 0.000 0.783 14 E N -1.423 118.515 120.200 -0.438 0.000 2.347 14 E HA -0.198 4.125 4.350 -0.045 0.000 0.196 14 E C 1.327 177.820 176.600 -0.178 0.000 1.008 14 E CA 1.355 57.594 56.400 -0.269 0.000 0.852 14 E CB -1.209 28.316 29.700 -0.293 0.000 0.783 14 E HN 0.474 nan 8.360 nan 0.000 0.505 15 H N -1.359 117.672 119.070 -0.065 0.000 2.595 15 H HA 0.056 4.586 4.556 -0.043 0.000 0.265 15 H C 1.072 176.463 175.328 0.104 0.000 0.953 15 H CA 0.249 56.311 56.048 0.024 0.000 1.197 15 H CB 0.027 29.814 29.762 0.040 0.000 1.438 15 H HN 0.195 nan 8.280 nan 0.000 0.531 16 W N 1.910 123.278 121.300 0.114 0.000 2.364 16 W HA -0.136 4.497 4.660 -0.046 0.000 0.281 16 W C 2.364 178.937 176.519 0.091 0.000 1.219 16 W CA 1.320 58.725 57.345 0.100 0.000 1.220 16 W CB -1.156 28.315 29.460 0.020 0.000 1.127 16 W HN 0.576 nan 8.180 nan 0.000 0.556 17 H N -0.914 118.314 119.070 0.263 0.000 2.489 17 H HA -0.024 4.506 4.556 -0.044 0.000 0.293 17 H C 1.804 177.186 175.328 0.090 0.000 1.066 17 H CA 1.782 57.923 56.048 0.156 0.000 1.305 17 H CB -0.590 29.221 29.762 0.083 0.000 1.386 17 H HN 0.025 nan 8.280 nan 0.000 0.551 18 K N 0.069 120.150 120.400 -0.533 0.000 2.103 18 K HA -0.090 4.203 4.320 -0.045 0.000 0.204 18 K C 1.156 177.625 176.600 -0.218 0.000 1.052 18 K CA 1.382 57.459 56.287 -0.351 0.000 0.945 18 K CB 0.196 32.507 32.500 -0.316 0.000 0.722 18 K HN 0.420 nan 8.250 nan 0.000 0.443 19 D N -0.783 119.473 120.400 -0.240 0.000 2.327 19 D HA 0.027 4.640 4.640 -0.045 0.000 0.205 19 D C -0.319 175.474 176.300 -0.845 0.000 0.989 19 D CA 0.713 54.399 54.000 -0.523 0.000 0.873 19 D CB 0.469 40.882 40.800 -0.646 0.000 0.955 19 D HN 0.028 nan 8.370 nan 0.000 0.515 20 F N 1.008 120.931 119.950 -0.044 0.000 2.686 20 F HA 0.260 4.760 4.527 -0.046 0.000 0.365 20 F C -1.686 174.124 175.800 0.018 0.000 1.196 20 F CA -1.888 56.088 58.000 -0.040 0.000 1.198 20 F CB 1.829 40.764 39.000 -0.109 0.000 1.454 20 F HN -0.233 nan 8.300 nan 0.000 0.539 21 P HA -0.210 nan 4.420 nan 0.000 0.220 21 P C 1.850 179.224 177.300 0.123 0.000 1.144 21 P CA 1.317 64.485 63.100 0.113 0.000 0.800 21 P CB 0.643 32.379 31.700 0.059 0.000 0.772 22 I N -0.627 120.017 120.570 0.123 0.000 2.850 22 I HA -0.167 3.976 4.170 -0.045 0.000 0.266 22 I C 2.021 178.205 176.117 0.112 0.000 1.257 22 I CA 0.539 61.899 61.300 0.100 0.000 1.465 22 I CB -0.226 37.824 38.000 0.083 0.000 1.091 22 I HN -0.126 nan 8.210 nan 0.000 0.467 23 A N 0.435 123.350 122.820 0.159 0.000 2.084 23 A HA -0.208 4.085 4.320 -0.045 0.000 0.221 23 A C 1.961 179.615 177.584 0.116 0.000 1.161 23 A CA 1.405 53.544 52.037 0.170 0.000 0.653 23 A CB -0.326 18.832 19.000 0.264 0.000 0.802 23 A HN 0.459 nan 8.150 nan 0.000 0.457 24 K N -0.048 120.407 120.400 0.092 0.000 2.570 24 K HA 0.220 4.513 4.320 -0.045 0.000 0.210 24 K C 0.880 177.505 176.600 0.042 0.000 1.048 24 K CA 0.130 56.443 56.287 0.043 0.000 1.167 24 K CB 0.483 32.990 32.500 0.013 0.000 0.892 24 K HN 0.393 nan 8.250 nan 0.000 0.480 25 G N 0.906 109.740 108.800 0.057 0.000 2.553 25 G HA2 -0.019 3.914 3.960 -0.045 0.000 0.278 25 G HA3 -0.019 3.914 3.960 -0.045 0.000 0.278 25 G C 0.565 175.495 174.900 0.049 0.000 1.349 25 G CA -0.324 44.808 45.100 0.052 0.000 1.037 25 G HN 0.079 nan 8.290 nan 0.000 0.508 26 E N -0.580 119.650 120.200 0.051 0.000 2.442 26 E HA -0.010 4.313 4.350 -0.045 0.000 0.195 26 E C 1.189 177.833 176.600 0.074 0.000 1.030 26 E CA 0.333 56.765 56.400 0.053 0.000 0.869 26 E CB 0.296 30.023 29.700 0.046 0.000 0.857 26 E HN 0.637 nan 8.360 nan 0.000 0.505 27 R N 0.541 121.096 120.500 0.092 0.000 2.701 27 R HA 0.279 4.592 4.340 -0.045 0.000 0.281 27 R C -0.124 176.272 176.300 0.161 0.000 1.367 27 R CA -0.423 55.757 56.100 0.134 0.000 1.510 27 R CB 0.367 30.747 30.300 0.132 0.000 1.306 27 R HN -0.236 nan 8.270 nan 0.000 0.682 28 Q N 0.906 120.788 119.800 0.136 0.000 2.306 28 Q HA 0.394 4.707 4.340 -0.045 0.000 0.241 28 Q C -0.416 175.677 176.000 0.156 0.000 0.948 28 Q CA -0.078 55.805 55.803 0.134 0.000 0.886 28 Q CB 2.086 30.880 28.738 0.093 0.000 1.227 28 Q HN 0.359 nan 8.270 nan 0.000 0.457 29 S N 2.098 117.885 115.700 0.144 0.000 2.600 29 S HA 0.654 5.097 4.470 -0.045 0.000 0.300 29 S C -2.351 172.224 174.600 -0.041 0.000 1.087 29 S CA -1.134 57.098 58.200 0.053 0.000 0.965 29 S CB 2.063 65.300 63.200 0.061 0.000 1.089 29 S HN 0.450 nan 8.310 nan 0.000 0.496 30 P HA 0.467 nan 4.420 nan 0.000 0.282 30 P C -0.946 176.165 177.300 -0.314 0.000 1.287 30 P CA -0.420 62.341 63.100 -0.564 0.000 0.792 30 P CB 0.586 31.790 31.700 -0.827 0.000 1.163 31 V N -4.112 115.604 119.914 -0.330 0.000 3.102 31 V HA 0.548 4.641 4.120 -0.045 0.000 0.312 31 V C -0.635 175.366 176.094 -0.155 0.000 1.135 31 V CA -1.119 61.046 62.300 -0.226 0.000 1.022 31 V CB 1.418 33.022 31.823 -0.365 0.000 1.056 31 V HN 0.422 nan 8.190 nan 0.000 0.436 32 D N 0.779 121.097 120.400 -0.137 0.000 2.308 32 D HA 0.417 5.030 4.640 -0.045 0.000 0.251 32 D C -0.380 175.813 176.300 -0.178 0.000 1.127 32 D CA -0.076 53.854 54.000 -0.116 0.000 0.876 32 D CB 0.871 41.614 40.800 -0.095 0.000 1.176 32 D HN 0.623 nan 8.370 nan 0.000 0.446 33 I N 3.487 123.927 120.570 -0.218 0.000 2.291 33 I HA 0.115 4.258 4.170 -0.045 0.000 0.292 33 I C 0.076 176.005 176.117 -0.313 0.000 1.064 33 I CA -0.555 60.524 61.300 -0.369 0.000 1.269 33 I CB 0.877 38.481 38.000 -0.661 0.000 1.418 33 I HN 0.362 nan 8.210 nan 0.000 0.485 34 D N 5.231 125.500 120.400 -0.219 0.000 2.339 34 D HA 0.026 4.639 4.640 -0.045 0.000 0.241 34 D C 1.366 177.575 176.300 -0.151 0.000 1.183 34 D CA -0.222 53.698 54.000 -0.134 0.000 0.859 34 D CB 1.366 42.131 40.800 -0.058 0.000 1.067 34 D HN 0.652 nan 8.370 nan 0.000 0.484 35 T N 1.191 115.633 114.554 -0.187 0.000 2.995 35 T HA -0.135 4.188 4.350 -0.045 0.000 0.269 35 T C 1.226 175.801 174.700 -0.208 0.000 1.091 35 T CA 1.052 63.057 62.100 -0.157 0.000 1.128 35 T CB -0.398 68.401 68.868 -0.115 0.000 0.891 35 T HN 0.506 nan 8.240 nan 0.000 0.492 36 H N -0.214 118.880 119.070 0.040 0.000 2.539 36 H HA 0.289 4.819 4.556 -0.045 0.000 0.267 36 H C 1.738 177.079 175.328 0.022 0.000 0.982 36 H CA 0.841 56.910 56.048 0.036 0.000 1.146 36 H CB 0.410 30.186 29.762 0.022 0.000 1.382 36 H HN 0.319 nan 8.280 nan 0.000 0.577 37 T N -0.549 114.050 114.554 0.075 0.000 2.975 37 T HA 0.320 4.643 4.350 -0.045 0.000 0.257 37 T C 0.930 175.647 174.700 0.028 0.000 1.003 37 T CA 0.143 62.271 62.100 0.046 0.000 0.932 37 T CB 0.202 69.086 68.868 0.028 0.000 1.087 37 T HN 0.355 nan 8.240 nan 0.000 0.512 38 A N 2.096 124.929 122.820 0.022 0.000 2.462 38 A HA 0.418 4.711 4.320 -0.045 0.000 0.243 38 A C 0.357 177.975 177.584 0.056 0.000 1.076 38 A CA 0.139 52.206 52.037 0.051 0.000 0.773 38 A CB 0.255 19.327 19.000 0.120 0.000 1.010 38 A HN 0.016 nan 8.150 nan 0.000 0.493 39 K N 1.977 122.407 120.400 0.049 0.000 2.234 39 K HA 0.172 4.465 4.320 -0.045 0.000 0.277 39 K C -1.000 175.604 176.600 0.006 0.000 1.038 39 K CA -0.354 55.951 56.287 0.031 0.000 0.888 39 K CB 0.864 33.372 32.500 0.014 0.000 1.091 39 K HN 0.677 nan 8.250 nan 0.000 0.467 40 Y N 3.089 123.329 120.300 -0.101 0.000 2.632 40 Y HA -0.012 4.511 4.550 -0.045 0.000 0.329 40 Y C -0.245 175.599 175.900 -0.094 0.000 1.174 40 Y CA -0.108 57.898 58.100 -0.156 0.000 1.469 40 Y CB 0.404 38.771 38.460 -0.155 0.000 1.242 40 Y HN 0.441 nan 8.280 nan 0.000 0.540 41 D N 9.253 129.189 120.400 -0.773 0.000 2.453 41 D HA 0.274 4.887 4.640 -0.045 0.000 0.238 41 D C -1.994 173.826 176.300 -0.801 0.000 1.088 41 D CA -2.542 51.091 54.000 -0.612 0.000 0.854 41 D CB 1.663 42.303 40.800 -0.265 0.000 1.076 41 D HN 0.393 nan 8.370 nan 0.000 0.533 42 P HA -0.103 nan 4.420 nan 0.000 0.222 42 P C 0.844 178.035 177.300 -0.182 0.000 1.147 42 P CA 0.516 63.371 63.100 -0.408 0.000 0.790 42 P CB 0.376 31.976 31.700 -0.166 0.000 0.780 43 S N -0.493 115.110 115.700 -0.162 0.000 2.474 43 S HA -0.028 4.415 4.470 -0.045 0.000 0.235 43 S C 0.967 175.534 174.600 -0.056 0.000 0.997 43 S CA 0.149 58.300 58.200 -0.081 0.000 0.949 43 S CB -0.607 62.554 63.200 -0.065 0.000 0.766 43 S HN 0.076 nan 8.310 nan 0.000 0.517 44 L N 3.069 124.243 121.223 -0.080 0.000 2.418 44 L HA 0.212 4.525 4.340 -0.045 0.000 0.274 44 L C 0.307 177.198 176.870 0.034 0.000 1.135 44 L CA 0.258 55.096 54.840 -0.004 0.000 0.870 44 L CB 0.082 42.118 42.059 -0.037 0.000 1.154 44 L HN 0.036 nan 8.230 nan 0.000 0.462 45 K N 5.281 125.721 120.400 0.067 0.000 2.138 45 K HA 0.330 4.623 4.320 -0.045 0.000 0.251 45 K C -2.188 174.484 176.600 0.119 0.000 1.015 45 K CA -1.523 54.801 56.287 0.062 0.000 0.917 45 K CB 0.049 32.566 32.500 0.030 0.000 1.021 45 K HN 0.395 nan 8.250 nan 0.000 0.485 46 P HA 0.022 nan 4.420 nan 0.000 0.269 46 P C -0.521 176.812 177.300 0.055 0.000 1.215 46 P CA -0.068 63.095 63.100 0.105 0.000 0.780 46 P CB 0.448 32.175 31.700 0.045 0.000 0.898 47 L N 1.219 122.464 121.223 0.036 0.000 2.461 47 L HA 0.211 4.524 4.340 -0.045 0.000 0.272 47 L C 0.856 177.655 176.870 -0.118 0.000 1.197 47 L CA 0.423 55.190 54.840 -0.122 0.000 0.836 47 L CB 0.440 42.378 42.059 -0.202 0.000 1.105 47 L HN 0.374 nan 8.230 nan 0.000 0.477 48 S N 2.118 117.724 115.700 -0.157 0.000 2.640 48 S HA 0.495 4.938 4.470 -0.045 0.000 0.320 48 S C -0.801 173.670 174.600 -0.215 0.000 1.097 48 S CA -0.640 57.472 58.200 -0.146 0.000 1.092 48 S CB 0.999 64.135 63.200 -0.107 0.000 0.988 48 S HN 0.267 nan 8.310 nan 0.000 0.470 49 V N 5.209 124.964 119.914 -0.266 0.000 2.328 49 V HA 0.459 4.552 4.120 -0.045 0.000 0.278 49 V C -0.218 175.654 176.094 -0.371 0.000 1.021 49 V CA -0.536 61.491 62.300 -0.454 0.000 0.838 49 V CB 1.320 32.799 31.823 -0.572 0.000 0.999 49 V HN 0.888 nan 8.190 nan 0.000 0.447 50 S N 5.283 120.835 115.700 -0.246 0.000 2.516 50 S HA 0.459 4.902 4.470 -0.045 0.000 0.268 50 S C -0.284 174.388 174.600 0.121 0.000 1.251 50 S CA -0.399 57.760 58.200 -0.068 0.000 1.153 50 S CB 0.224 63.407 63.200 -0.028 0.000 1.009 50 S HN 0.647 nan 8.310 nan 0.000 0.479 51 Y N 1.703 121.987 120.300 -0.027 0.000 2.531 51 Y HA 0.122 4.647 4.550 -0.043 0.000 0.249 51 Y C 1.774 177.669 175.900 -0.009 0.000 1.168 51 Y CA -1.423 56.661 58.100 -0.026 0.000 1.226 51 Y CB -0.190 38.248 38.460 -0.036 0.000 1.177 51 Y HN 0.580 nan 8.280 nan 0.000 0.527 52 D N -0.451 120.026 120.400 0.129 0.000 2.219 52 D HA -0.189 4.424 4.640 -0.045 0.000 0.205 52 D C 1.091 177.431 176.300 0.067 0.000 0.970 52 D CA 0.977 55.022 54.000 0.075 0.000 0.851 52 D CB 0.083 40.908 40.800 0.042 0.000 0.943 52 D HN 0.216 nan 8.370 nan 0.000 0.488 53 Q N 0.308 120.152 119.800 0.073 0.000 2.280 53 Q HA 0.365 4.678 4.340 -0.045 0.000 0.202 53 Q C -0.066 175.985 176.000 0.084 0.000 0.903 53 Q CA -0.159 55.684 55.803 0.066 0.000 0.948 53 Q CB 0.401 29.172 28.738 0.054 0.000 1.058 53 Q HN 0.381 nan 8.270 nan 0.000 0.493 54 A N 0.205 123.083 122.820 0.097 0.000 2.540 54 A HA 0.221 4.514 4.320 -0.045 0.000 0.239 54 A C -0.088 177.628 177.584 0.219 0.000 1.061 54 A CA 0.410 52.532 52.037 0.143 0.000 0.758 54 A CB 0.228 19.281 19.000 0.088 0.000 0.991 54 A HN 0.182 nan 8.150 nan 0.000 0.502 55 T N 2.763 117.487 114.554 0.283 0.000 2.893 55 T HA 0.449 4.772 4.350 -0.045 0.000 0.324 55 T C 0.297 175.084 174.700 0.144 0.000 1.082 55 T CA -0.051 62.158 62.100 0.181 0.000 0.983 55 T CB 0.513 69.448 68.868 0.111 0.000 1.005 55 T HN 0.924 nan 8.240 nan 0.000 0.475 56 S N 3.203 118.878 115.700 -0.041 0.000 2.601 56 S HA 0.557 5.000 4.470 -0.045 0.000 0.271 56 S C 0.783 175.251 174.600 -0.219 0.000 1.305 56 S CA -0.820 57.091 58.200 -0.481 0.000 1.022 56 S CB 0.956 63.883 63.200 -0.455 0.000 0.940 56 S HN 0.582 nan 8.310 nan 0.000 0.525 57 L N 0.231 121.322 121.223 -0.220 0.000 2.663 57 L HA 0.499 4.812 4.340 -0.045 0.000 0.218 57 L C 1.117 177.962 176.870 -0.042 0.000 1.043 57 L CA -0.019 54.765 54.840 -0.093 0.000 0.876 57 L CB 0.226 42.243 42.059 -0.068 0.000 1.263 57 L HN 0.698 nan 8.230 nan 0.000 0.486 58 R N -0.039 120.427 120.500 -0.056 0.000 2.663 58 R HA 0.558 4.871 4.340 -0.045 0.000 0.267 58 R C -2.035 174.214 176.300 -0.084 0.000 1.038 58 R CA -0.566 55.520 56.100 -0.023 0.000 0.886 58 R CB 2.829 33.099 30.300 -0.050 0.000 1.249 58 R HN -0.019 nan 8.270 nan 0.000 0.463 59 I N 3.656 124.150 120.570 -0.127 0.000 2.509 59 I HA 0.529 4.672 4.170 -0.045 0.000 0.293 59 I C -1.771 174.256 176.117 -0.150 0.000 1.020 59 I CA -1.074 60.071 61.300 -0.257 0.000 1.088 59 I CB 1.794 39.437 38.000 -0.595 0.000 1.267 59 I HN 0.603 nan 8.210 nan 0.000 0.430 60 L N 7.657 128.826 121.223 -0.090 0.000 2.455 60 L HA 0.536 4.849 4.340 -0.045 0.000 0.264 60 L C -1.475 175.406 176.870 0.019 0.000 0.968 60 L CA -0.329 54.484 54.840 -0.044 0.000 0.827 60 L CB 1.818 43.853 42.059 -0.040 0.000 1.317 60 L HN 0.612 nan 8.230 nan 0.000 0.407 61 N N 2.733 121.440 118.700 0.011 0.000 2.420 61 N HA 0.193 4.906 4.740 -0.045 0.000 0.249 61 N C -0.290 175.234 175.510 0.024 0.000 1.033 61 N CA -0.226 52.856 53.050 0.053 0.000 0.944 61 N CB 0.752 39.251 38.487 0.020 0.000 1.113 61 N HN 0.789 nan 8.380 nan 0.000 0.502 62 N N 2.978 121.700 118.700 0.037 0.000 2.235 62 N HA 0.159 4.872 4.740 -0.045 0.000 0.209 62 N C 1.014 176.464 175.510 -0.099 0.000 1.122 62 N CA 0.243 53.294 53.050 0.000 0.000 0.845 62 N CB 0.027 38.544 38.487 0.051 0.000 1.004 62 N HN 0.640 nan 8.380 nan 0.000 0.499 63 G N -0.268 108.477 108.800 -0.093 0.000 2.179 63 G HA2 -0.314 3.619 3.960 -0.045 0.000 0.260 63 G HA3 -0.314 3.619 3.960 -0.045 0.000 0.260 63 G C 0.626 175.368 174.900 -0.265 0.000 0.977 63 G CA 0.644 45.623 45.100 -0.201 0.000 0.641 63 G HN 0.552 nan 8.290 nan 0.000 0.533 64 H N -0.692 118.463 119.070 0.141 0.000 2.926 64 H HA 0.641 5.203 4.556 0.009 0.000 0.249 64 H C 1.289 176.741 175.328 0.206 0.000 0.963 64 H CA 1.405 57.591 56.048 0.230 0.000 1.158 64 H CB 1.017 30.861 29.762 0.137 0.000 1.445 64 H HN 1.110 nan 8.280 nan 0.000 0.452 65 A N 0.652 123.597 122.820 0.208 0.000 2.573 65 A HA 0.480 4.773 4.320 -0.045 0.000 0.310 65 A C -1.814 175.891 177.584 0.202 0.000 1.142 65 A CA -0.700 51.414 52.037 0.129 0.000 0.620 65 A CB 0.282 19.259 19.000 -0.039 0.000 1.382 65 A HN 0.087 nan 8.150 nan 0.000 0.545 66 F N -0.014 120.035 119.950 0.165 0.000 2.508 66 F HA 0.772 5.260 4.527 -0.066 0.000 0.325 66 F C -0.487 175.330 175.800 0.027 0.000 1.090 66 F CA -0.873 57.145 58.000 0.030 0.000 0.945 66 F CB 1.332 40.289 39.000 -0.073 0.000 1.156 66 F HN 0.502 nan 8.300 nan 0.000 0.463 67 N N 1.605 120.341 118.700 0.060 0.000 2.362 67 N HA 0.591 5.304 4.740 -0.045 0.000 0.298 67 N C -1.683 173.721 175.510 -0.178 0.000 1.048 67 N CA -1.042 51.971 53.050 -0.060 0.000 0.858 67 N CB 2.749 41.214 38.487 -0.038 0.000 1.218 67 N HN 0.414 nan 8.380 nan 0.000 0.488 68 V N 2.059 121.703 119.914 -0.449 0.000 2.370 68 V HA 0.199 4.293 4.120 -0.045 0.000 0.279 68 V C -0.085 175.764 176.094 -0.410 0.000 1.029 68 V CA -0.428 61.527 62.300 -0.574 0.000 0.870 68 V CB 1.078 32.257 31.823 -1.074 0.000 0.984 68 V HN 0.661 nan 8.190 nan 0.000 0.451 69 E N 3.881 123.893 120.200 -0.314 0.000 2.231 69 E HA 0.585 4.908 4.350 -0.045 0.000 0.277 69 E C -1.359 175.032 176.600 -0.348 0.000 0.999 69 E CA -0.347 55.945 56.400 -0.179 0.000 0.827 69 E CB 1.765 31.397 29.700 -0.113 0.000 1.101 69 E HN 0.494 nan 8.360 nan 0.000 0.393 70 F N 0.706 120.644 119.950 -0.021 0.000 2.538 70 F HA 0.174 4.675 4.527 -0.044 0.000 0.325 70 F C 0.312 176.129 175.800 0.028 0.000 1.066 70 F CA -1.034 56.974 58.000 0.013 0.000 0.946 70 F CB 1.306 40.309 39.000 0.006 0.000 1.199 70 F HN 0.308 nan 8.300 nan 0.000 0.473 71 D N 1.715 122.233 120.400 0.197 0.000 2.358 71 D HA 0.068 4.681 4.640 -0.045 0.000 0.258 71 D C -0.132 176.276 176.300 0.181 0.000 1.223 71 D CA -0.027 54.062 54.000 0.148 0.000 0.886 71 D CB 0.457 41.321 40.800 0.107 0.000 1.120 71 D HN 0.521 nan 8.370 nan 0.000 0.482 72 D N 1.127 121.644 120.400 0.195 0.000 2.670 72 D HA -0.032 4.581 4.640 -0.045 0.000 0.255 72 D C 0.723 177.166 176.300 0.239 0.000 1.286 72 D CA -0.244 53.895 54.000 0.231 0.000 0.830 72 D CB -0.363 40.669 40.800 0.387 0.000 1.065 72 D HN 0.202 nan 8.370 nan 0.000 0.486 73 S N -1.103 114.696 115.700 0.166 0.000 2.522 73 S HA 0.024 4.467 4.470 -0.045 0.000 0.227 73 S C 0.779 175.449 174.600 0.116 0.000 0.986 73 S CA 0.173 58.462 58.200 0.148 0.000 0.929 73 S CB 0.055 63.317 63.200 0.103 0.000 0.769 73 S HN 0.305 nan 8.310 nan 0.000 0.529 74 Q N -0.133 119.721 119.800 0.089 0.000 2.565 74 Q HA 0.301 4.614 4.340 -0.045 0.000 0.294 74 Q C -1.868 174.144 176.000 0.020 0.000 1.005 74 Q CA -0.901 54.931 55.803 0.049 0.000 0.771 74 Q CB 1.219 29.983 28.738 0.043 0.000 1.486 74 Q HN 0.054 nan 8.270 nan 0.000 0.422 75 D N 1.797 122.192 120.400 -0.008 0.000 2.597 75 D HA 0.047 4.660 4.640 -0.045 0.000 0.228 75 D C 0.296 176.599 176.300 0.005 0.000 1.120 75 D CA 0.592 54.576 54.000 -0.027 0.000 1.083 75 D CB 0.347 41.123 40.800 -0.040 0.000 1.116 75 D HN 0.271 nan 8.370 nan 0.000 0.487 76 K N 0.291 120.706 120.400 0.025 0.000 2.121 76 K HA 0.190 4.483 4.320 -0.045 0.000 0.203 76 K C 0.715 177.350 176.600 0.058 0.000 1.041 76 K CA 0.390 56.705 56.287 0.046 0.000 0.969 76 K CB 0.497 33.037 32.500 0.068 0.000 0.799 76 K HN 0.141 nan 8.250 nan 0.000 0.456 77 A N 1.953 124.804 122.820 0.051 0.000 2.285 77 A HA 0.500 4.793 4.320 -0.045 0.000 0.310 77 A C -0.499 177.177 177.584 0.152 0.000 1.266 77 A CA -0.649 51.448 52.037 0.099 0.000 0.832 77 A CB 0.678 19.606 19.000 -0.120 0.000 1.163 77 A HN 0.065 nan 8.150 nan 0.000 0.499 78 V N 0.564 120.597 119.914 0.198 0.000 3.040 78 V HA 0.903 4.996 4.120 -0.045 0.000 0.312 78 V C -1.056 175.077 176.094 0.065 0.000 1.115 78 V CA -1.032 61.346 62.300 0.130 0.000 0.998 78 V CB 1.721 33.554 31.823 0.017 0.000 1.042 78 V HN 0.956 nan 8.190 nan 0.000 0.433 79 L N 2.208 123.411 121.223 -0.033 0.000 2.362 79 L HA 0.846 5.159 4.340 -0.045 0.000 0.275 79 L C -0.354 176.419 176.870 -0.161 0.000 0.998 79 L CA 0.051 54.750 54.840 -0.236 0.000 0.820 79 L CB 1.502 43.194 42.059 -0.612 0.000 1.270 79 L HN 0.967 nan 8.230 nan 0.000 0.415 80 K N 2.604 122.903 120.400 -0.168 0.000 2.430 80 K HA 0.890 5.183 4.320 -0.045 0.000 0.268 80 K C -0.316 176.198 176.600 -0.143 0.000 1.043 80 K CA -0.565 55.657 56.287 -0.108 0.000 0.899 80 K CB 1.740 34.201 32.500 -0.065 0.000 1.472 80 K HN 0.921 nan 8.250 nan 0.000 0.451 81 G N -0.011 108.729 108.800 -0.099 0.000 2.593 81 G HA2 0.079 4.012 3.960 -0.045 0.000 0.237 81 G HA3 0.079 4.012 3.960 -0.045 0.000 0.237 81 G C 0.505 175.332 174.900 -0.121 0.000 1.312 81 G CA 0.015 45.063 45.100 -0.087 0.000 0.896 81 G HN 1.323 nan 8.290 nan 0.000 0.574 82 G N -0.541 108.215 108.800 -0.074 0.000 2.611 82 G HA2 -0.080 3.853 3.960 -0.045 0.000 0.301 82 G HA3 -0.080 3.853 3.960 -0.045 0.000 0.301 82 G C -0.254 174.640 174.900 -0.011 0.000 1.233 82 G CA 1.851 46.922 45.100 -0.048 0.000 0.993 82 G HN 1.608 nan 8.290 nan 0.000 0.553 83 P HA 0.225 nan 4.420 nan 0.000 0.249 83 P C 0.673 177.938 177.300 -0.058 0.000 1.229 83 P CA 0.381 63.469 63.100 -0.020 0.000 0.788 83 P CB -0.019 31.684 31.700 0.006 0.000 1.072 84 L N 0.431 121.589 121.223 -0.109 0.000 2.357 84 L HA 0.373 4.686 4.340 -0.045 0.000 0.273 84 L C 0.306 177.190 176.870 0.023 0.000 1.080 84 L CA -0.504 54.288 54.840 -0.080 0.000 0.803 84 L CB 0.521 42.444 42.059 -0.227 0.000 1.174 84 L HN -0.236 nan 8.230 nan 0.000 0.443 85 D N 1.888 122.350 120.400 0.103 0.000 2.308 85 D HA 0.586 5.199 4.640 -0.045 0.000 0.242 85 D C 0.347 176.709 176.300 0.102 0.000 1.059 85 D CA 0.311 54.353 54.000 0.069 0.000 0.830 85 D CB 1.978 42.803 40.800 0.043 0.000 1.161 85 D HN 0.770 nan 8.370 nan 0.000 0.494 86 G N 1.651 110.476 108.800 0.041 0.000 2.631 86 G HA2 -0.120 3.813 3.960 -0.045 0.000 0.504 86 G HA3 -0.120 3.813 3.960 -0.045 0.000 0.504 86 G C -0.660 174.266 174.900 0.045 0.000 1.306 86 G CA -0.902 44.189 45.100 -0.015 0.000 0.897 86 G HN 0.447 nan 8.290 nan 0.000 0.520 87 T N 0.820 115.329 114.554 -0.074 0.000 2.794 87 T HA 0.623 4.946 4.350 -0.045 0.000 0.280 87 T C -1.077 173.537 174.700 -0.144 0.000 0.987 87 T CA -0.018 62.053 62.100 -0.048 0.000 0.993 87 T CB 1.181 69.986 68.868 -0.105 0.000 0.939 87 T HN 0.496 nan 8.240 nan 0.000 0.449 88 Y N 1.901 122.099 120.300 -0.170 0.000 2.341 88 Y HA 0.466 4.988 4.550 -0.046 0.000 0.338 88 Y C 0.817 176.619 175.900 -0.162 0.000 0.965 88 Y CA -1.079 56.917 58.100 -0.173 0.000 1.108 88 Y CB 1.209 39.601 38.460 -0.113 0.000 1.180 88 Y HN 0.354 nan 8.280 nan 0.000 0.458 89 R N 2.642 122.985 120.500 -0.262 0.000 2.349 89 R HA 0.374 4.687 4.340 -0.045 0.000 0.299 89 R C -0.904 175.375 176.300 -0.036 0.000 1.027 89 R CA -1.135 54.831 56.100 -0.224 0.000 0.958 89 R CB 1.200 31.197 30.300 -0.505 0.000 1.047 89 R HN 0.540 nan 8.270 nan 0.000 0.468 90 L N 4.050 125.285 121.223 0.019 0.000 2.462 90 L HA 0.078 4.391 4.340 -0.045 0.000 0.272 90 L C 0.558 177.394 176.870 -0.057 0.000 1.166 90 L CA 0.847 55.544 54.840 -0.238 0.000 0.880 90 L CB 0.509 42.265 42.059 -0.505 0.000 1.142 90 L HN 0.804 nan 8.230 nan 0.000 0.473 91 I N 2.406 122.997 120.570 0.035 0.000 4.124 91 I HA 0.198 4.341 4.170 -0.045 0.000 0.311 91 I C -0.343 175.879 176.117 0.175 0.000 1.259 91 I CA 0.015 61.415 61.300 0.166 0.000 1.315 91 I CB 0.285 38.410 38.000 0.209 0.000 1.223 91 I HN 0.887 nan 8.210 nan 0.000 0.441 92 Q N 0.538 120.413 119.800 0.125 0.000 2.578 92 Q HA 0.405 4.718 4.340 -0.045 0.000 0.284 92 Q C -1.290 174.816 176.000 0.177 0.000 0.960 92 Q CA -0.818 55.091 55.803 0.177 0.000 0.809 92 Q CB 1.437 30.213 28.738 0.063 0.000 1.462 92 Q HN 0.162 nan 8.270 nan 0.000 0.392 93 F N -1.224 118.811 119.950 0.142 0.000 2.603 93 F HA 0.918 5.422 4.527 -0.038 0.000 0.317 93 F C -0.843 174.907 175.800 -0.083 0.000 1.066 93 F CA -0.641 57.333 58.000 -0.043 0.000 0.941 93 F CB 1.930 40.873 39.000 -0.095 0.000 1.291 93 F HN 0.873 nan 8.300 nan 0.000 0.472 94 H N -0.625 118.485 119.070 0.067 0.000 2.960 94 H HA 0.620 5.152 4.556 -0.040 0.000 0.323 94 H C -2.310 172.833 175.328 -0.308 0.000 1.326 94 H CA -1.163 54.779 56.048 -0.176 0.000 1.124 94 H CB 1.751 31.435 29.762 -0.129 0.000 1.853 94 H HN 0.668 nan 8.280 nan 0.000 0.536 95 F N -0.075 119.799 119.950 -0.127 0.000 2.593 95 F HA 0.471 4.966 4.527 -0.052 0.000 0.320 95 F C 0.220 176.065 175.800 0.076 0.000 1.060 95 F CA -0.654 57.371 58.000 0.042 0.000 0.940 95 F CB 1.954 41.019 39.000 0.108 0.000 1.268 95 F HN 0.406 nan 8.300 nan 0.000 0.475 96 H N 0.273 119.643 119.070 0.501 0.000 2.538 96 H HA 0.374 4.907 4.556 -0.039 0.000 0.353 96 H C -1.413 174.227 175.328 0.519 0.000 1.109 96 H CA -0.847 55.389 56.048 0.314 0.000 1.192 96 H CB 2.144 32.045 29.762 0.232 0.000 1.555 96 H HN 0.819 nan 8.280 nan 0.000 0.518 97 W N 1.381 122.914 121.300 0.388 0.000 3.018 97 W HA 0.672 5.295 4.660 -0.063 0.000 0.352 97 W C -0.892 175.830 176.519 0.339 0.000 1.230 97 W CA -1.344 56.202 57.345 0.335 0.000 1.162 97 W CB 0.504 30.194 29.460 0.384 0.000 1.483 97 W HN 0.690 nan 8.180 nan 0.000 0.584 98 G N -0.259 108.829 108.800 0.479 0.000 2.597 98 G HA2 0.432 4.365 3.960 -0.045 0.000 0.317 98 G HA3 0.432 4.365 3.960 -0.045 0.000 0.317 98 G C 0.205 175.326 174.900 0.370 0.000 1.230 98 G CA -0.445 44.880 45.100 0.374 0.000 0.996 98 G HN 0.904 nan 8.290 nan 0.000 0.490 99 S N -1.256 114.617 115.700 0.289 0.000 2.527 99 S HA 0.265 4.708 4.470 -0.045 0.000 0.222 99 S C 0.648 175.349 174.600 0.169 0.000 0.985 99 S CA 0.159 58.494 58.200 0.224 0.000 0.921 99 S CB -0.276 63.036 63.200 0.186 0.000 0.772 99 S HN 0.317 nan 8.310 nan 0.000 0.529 100 L N 0.580 121.897 121.223 0.155 0.000 2.415 100 L HA 0.459 4.772 4.340 -0.045 0.000 0.256 100 L C -0.245 176.674 176.870 0.082 0.000 1.010 100 L CA -0.874 54.026 54.840 0.100 0.000 0.826 100 L CB 1.737 43.845 42.059 0.082 0.000 1.405 100 L HN -0.192 nan 8.230 nan 0.000 0.410 101 D N 1.192 121.621 120.400 0.049 0.000 2.309 101 D HA -0.066 4.547 4.640 -0.045 0.000 0.212 101 D C 1.569 177.872 176.300 0.005 0.000 0.968 101 D CA 1.128 55.147 54.000 0.032 0.000 0.882 101 D CB 0.146 40.954 40.800 0.013 0.000 0.918 101 D HN 0.777 nan 8.370 nan 0.000 0.503 102 G N -0.036 108.758 108.800 -0.010 0.000 3.233 102 G HA2 0.089 4.022 3.960 -0.045 0.000 0.227 102 G HA3 0.089 4.022 3.960 -0.045 0.000 0.227 102 G C 0.290 175.133 174.900 -0.094 0.000 1.175 102 G CA -0.230 44.835 45.100 -0.058 0.000 0.781 102 G HN 0.307 nan 8.290 nan 0.000 0.542 103 Q N -3.011 116.739 119.800 -0.084 0.000 2.534 103 Q HA 0.637 4.950 4.340 -0.045 0.000 0.290 103 Q C 0.139 176.003 176.000 -0.227 0.000 0.991 103 Q CA -0.566 55.096 55.803 -0.236 0.000 0.783 103 Q CB 1.629 30.281 28.738 -0.143 0.000 1.470 103 Q HN 0.383 nan 8.270 nan 0.000 0.406 104 G N 0.569 109.005 108.800 -0.608 0.000 3.211 104 G HA2 -0.178 3.755 3.960 -0.045 0.000 0.202 104 G HA3 -0.178 3.755 3.960 -0.045 0.000 0.202 104 G C 0.096 174.883 174.900 -0.188 0.000 1.035 104 G CA 0.063 44.983 45.100 -0.300 0.000 0.846 104 G HN 1.131 nan 8.290 nan 0.000 0.464 105 S N 0.512 116.144 115.700 -0.113 0.000 2.593 105 S HA 0.606 5.049 4.470 -0.045 0.000 0.269 105 S C 0.844 175.458 174.600 0.023 0.000 1.334 105 S CA 0.632 58.912 58.200 0.133 0.000 1.015 105 S CB 2.027 65.446 63.200 0.364 0.000 0.912 105 S HN 0.390 nan 8.310 nan 0.000 0.541 106 E N 0.603 120.896 120.200 0.156 0.000 2.065 106 E HA 0.042 4.365 4.350 -0.045 0.000 0.191 106 E C -0.111 176.483 176.600 -0.010 0.000 0.960 106 E CA 0.396 56.840 56.400 0.072 0.000 0.824 106 E CB -0.238 29.453 29.700 -0.017 0.000 0.793 106 E HN 0.773 nan 8.360 nan 0.000 0.459 107 H N 0.857 120.023 119.070 0.161 0.000 2.690 107 H HA 0.112 4.641 4.556 -0.045 0.000 0.365 107 H C 0.166 175.645 175.328 0.252 0.000 1.142 107 H CA 0.575 56.727 56.048 0.173 0.000 1.417 107 H CB 0.796 30.687 29.762 0.215 0.000 1.446 107 H HN 0.051 nan 8.280 nan 0.000 0.599 108 T N -1.183 113.485 114.554 0.191 0.000 2.916 108 T HA 0.629 4.952 4.350 -0.045 0.000 0.292 108 T C -0.865 173.824 174.700 -0.019 0.000 1.055 108 T CA -1.029 61.090 62.100 0.032 0.000 1.009 108 T CB 1.253 70.089 68.868 -0.054 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.249 122.101 119.914 -0.102 0.000 2.376 109 V HA 0.355 4.448 4.120 -0.045 0.000 0.287 109 V C -0.548 175.477 176.094 -0.115 0.000 1.015 109 V CA -0.678 61.542 62.300 -0.133 0.000 0.834 109 V CB 0.867 32.657 31.823 -0.055 0.000 1.001 109 V HN 1.115 nan 8.190 nan 0.000 0.428 110 D N 4.882 125.213 120.400 -0.114 0.000 2.686 110 D HA -0.183 4.430 4.640 -0.045 0.000 0.235 110 D C 1.057 177.316 176.300 -0.070 0.000 1.160 110 D CA 0.925 54.885 54.000 -0.068 0.000 0.645 110 D CB -0.430 40.352 40.800 -0.030 0.000 1.039 110 D HN 0.844 nan 8.370 nan 0.000 0.423 111 K N -2.712 117.638 120.400 -0.084 0.000 3.495 111 K HA -0.272 4.021 4.320 -0.045 0.000 0.315 111 K C 0.570 177.097 176.600 -0.122 0.000 1.301 111 K CA 1.185 57.421 56.287 -0.086 0.000 0.985 111 K CB -1.257 31.206 32.500 -0.062 0.000 1.244 111 K HN 0.549 nan 8.250 nan 0.000 0.433 112 K N 2.326 122.628 120.400 -0.163 0.000 2.379 112 K HA 0.113 4.406 4.320 -0.045 0.000 0.284 112 K C -0.256 176.149 176.600 -0.325 0.000 1.044 112 K CA 0.143 56.272 56.287 -0.263 0.000 0.974 112 K CB 0.522 32.817 32.500 -0.343 0.000 0.962 112 K HN -0.000 nan 8.250 nan 0.000 0.474 113 K N 3.237 123.440 120.400 -0.328 0.000 2.130 113 K HA 0.206 4.500 4.320 -0.045 0.000 0.268 113 K C -0.851 175.528 176.600 -0.368 0.000 0.983 113 K CA -0.577 55.536 56.287 -0.291 0.000 0.893 113 K CB 0.908 33.235 32.500 -0.288 0.000 1.066 113 K HN 0.387 nan 8.250 nan 0.000 0.450 114 Y N -0.379 119.804 120.300 -0.195 0.000 2.545 114 Y HA 0.250 4.772 4.550 -0.046 0.000 0.324 114 Y C 1.268 177.150 175.900 -0.030 0.000 1.220 114 Y CA -0.353 57.685 58.100 -0.104 0.000 1.290 114 Y CB 1.202 39.620 38.460 -0.070 0.000 1.355 114 Y HN 0.717 nan 8.280 nan 0.000 0.516 115 A N 0.555 123.502 122.820 0.211 0.000 2.014 115 A HA 0.421 4.714 4.320 -0.045 0.000 0.218 115 A C 0.703 178.429 177.584 0.237 0.000 1.163 115 A CA 1.517 53.646 52.037 0.154 0.000 0.652 115 A CB -0.502 18.570 19.000 0.120 0.000 0.808 115 A HN 0.737 nan 8.150 nan 0.000 0.449 116 A N -1.644 121.365 122.820 0.315 0.000 2.564 116 A HA 0.665 4.958 4.320 -0.045 0.000 0.291 116 A C -1.091 176.756 177.584 0.438 0.000 1.102 116 A CA -0.312 51.980 52.037 0.425 0.000 0.660 116 A CB 0.718 20.021 19.000 0.504 0.000 1.283 116 A HN 0.189 nan 8.150 nan 0.000 0.430 117 E N 0.009 120.478 120.200 0.449 0.000 2.278 117 E HA 0.500 4.824 4.350 -0.045 0.000 0.272 117 E C -1.992 174.711 176.600 0.171 0.000 0.890 117 E CA -0.651 55.923 56.400 0.291 0.000 0.770 117 E CB 1.774 31.599 29.700 0.208 0.000 1.212 117 E HN 0.718 nan 8.360 nan 0.000 0.415 118 L N 4.710 125.975 121.223 0.069 0.000 2.292 118 L HA 0.398 4.711 4.340 -0.045 0.000 0.284 118 L C -1.404 175.415 176.870 -0.086 0.000 1.065 118 L CA -0.027 54.674 54.840 -0.232 0.000 0.806 118 L CB 0.830 42.740 42.059 -0.249 0.000 1.175 118 L HN 0.618 nan 8.230 nan 0.000 0.431 119 H N 5.621 124.541 119.070 -0.251 0.000 2.587 119 H HA 0.464 4.992 4.556 -0.046 0.000 0.325 119 H C -1.045 174.166 175.328 -0.195 0.000 1.012 119 H CA -0.874 55.084 56.048 -0.151 0.000 1.213 119 H CB 1.369 31.051 29.762 -0.134 0.000 1.431 119 H HN 0.489 nan 8.280 nan 0.000 0.492 120 L N 4.571 125.826 121.223 0.053 0.000 2.265 120 L HA 0.279 4.592 4.340 -0.045 0.000 0.289 120 L C -0.449 176.403 176.870 -0.029 0.000 1.033 120 L CA -0.686 54.166 54.840 0.020 0.000 0.814 120 L CB 1.265 43.378 42.059 0.091 0.000 1.203 120 L HN 0.363 nan 8.230 nan 0.000 0.423 121 V N 2.937 122.797 119.914 -0.090 0.000 2.394 121 V HA 0.383 4.476 4.120 -0.045 0.000 0.282 121 V C -0.517 175.528 176.094 -0.082 0.000 1.031 121 V CA -0.630 61.679 62.300 0.014 0.000 0.881 121 V CB 0.925 32.842 31.823 0.156 0.000 0.982 121 V HN 0.641 nan 8.190 nan 0.000 0.451 122 H N 3.482 122.654 119.070 0.171 0.000 2.690 122 H HA 0.658 5.188 4.556 -0.042 0.000 0.368 122 H C -0.747 174.835 175.328 0.423 0.000 1.150 122 H CA -0.697 55.491 56.048 0.234 0.000 1.174 122 H CB 1.629 31.472 29.762 0.135 0.000 1.684 122 H HN 0.782 nan 8.280 nan 0.000 0.538 123 W N 1.204 122.740 121.300 0.394 0.000 2.761 123 W HA 0.431 5.064 4.660 -0.045 0.000 0.340 123 W C -0.827 175.705 176.519 0.023 0.000 1.072 123 W CA -0.918 56.589 57.345 0.269 0.000 1.215 123 W CB 1.044 30.674 29.460 0.282 0.000 1.420 123 W HN 0.455 nan 8.180 nan 0.000 0.519 124 N N 3.102 121.774 118.700 -0.048 0.000 2.416 124 N HA 0.030 4.743 4.740 -0.045 0.000 0.265 124 N C 0.526 175.918 175.510 -0.197 0.000 1.195 124 N CA 0.479 53.147 53.050 -0.635 0.000 0.943 124 N CB 0.840 38.989 38.487 -0.563 0.000 1.115 124 N HN 0.526 nan 8.380 nan 0.000 0.481 128 Y N 1.987 122.328 120.300 0.069 0.000 2.490 128 Y HA 0.327 4.850 4.550 -0.045 0.000 0.281 128 Y C 1.897 177.858 175.900 0.102 0.000 1.174 128 Y CA 0.699 58.838 58.100 0.065 0.000 1.295 128 Y CB 0.670 39.150 38.460 0.033 0.000 1.062 128 Y HN 0.484 nan 8.280 nan 0.000 0.522 129 G N 0.597 109.574 108.800 0.295 0.000 2.609 129 G HA2 -0.378 3.555 3.960 -0.045 0.000 0.235 129 G HA3 -0.378 3.555 3.960 -0.045 0.000 0.235 129 G C 0.019 175.047 174.900 0.214 0.000 1.177 129 G CA 0.870 46.122 45.100 0.253 0.000 0.707 129 G HN 0.529 nan 8.290 nan 0.000 0.513 130 D N -2.052 118.320 120.400 -0.047 0.000 2.579 130 D HA 0.602 5.216 4.640 -0.045 0.000 0.257 130 D C 0.625 176.479 176.300 -0.743 0.000 1.176 130 D CA -0.457 53.269 54.000 -0.457 0.000 0.914 130 D CB 0.163 40.844 40.800 -0.197 0.000 1.431 130 D HN 0.169 nan 8.370 nan 0.000 0.454 131 F N 0.888 120.156 119.950 -1.137 0.000 2.102 131 F HA 0.078 4.580 4.527 -0.042 0.000 0.298 131 F C 2.234 177.798 175.800 -0.393 0.000 1.105 131 F CA 2.362 59.811 58.000 -0.918 0.000 1.239 131 F CB -0.476 38.037 39.000 -0.812 0.000 0.991 131 F HN 0.529 nan 8.300 nan 0.000 0.474 132 G N 0.381 109.034 108.800 -0.246 0.000 2.450 132 G HA2 -0.239 3.694 3.960 -0.045 0.000 0.220 132 G HA3 -0.239 3.694 3.960 -0.045 0.000 0.220 132 G C 1.732 176.483 174.900 -0.248 0.000 1.130 132 G CA 0.764 45.745 45.100 -0.198 0.000 0.760 132 G HN 0.210 nan 8.290 nan 0.000 0.557 133 K N 0.785 121.048 120.400 -0.229 0.000 2.116 133 K HA 0.194 4.487 4.320 -0.045 0.000 0.203 133 K C 2.858 179.278 176.600 -0.300 0.000 1.052 133 K CA 0.976 57.149 56.287 -0.191 0.000 0.952 133 K CB -0.709 31.747 32.500 -0.072 0.000 0.729 133 K HN 0.244 nan 8.250 nan 0.000 0.446 134 A N 1.725 124.368 122.820 -0.295 0.000 1.933 134 A HA -0.131 4.162 4.320 -0.045 0.000 0.218 134 A C 2.292 179.648 177.584 -0.380 0.000 1.175 134 A CA 1.939 53.808 52.037 -0.280 0.000 0.628 134 A CB -0.856 18.122 19.000 -0.037 0.000 0.814 134 A HN 0.154 nan 8.150 nan 0.000 0.444 135 V N -2.461 117.166 119.914 -0.479 0.000 3.078 135 V HA -0.188 3.905 4.120 -0.045 0.000 0.265 135 V C 1.550 177.491 176.094 -0.255 0.000 1.122 135 V CA 1.923 64.001 62.300 -0.370 0.000 1.141 135 V CB -1.142 30.449 31.823 -0.387 0.000 0.735 135 V HN 0.641 nan 8.190 nan 0.000 0.498 136 Q N 0.121 119.758 119.800 -0.272 0.000 2.365 136 Q HA 0.221 4.534 4.340 -0.045 0.000 0.203 136 Q C 0.092 175.949 176.000 -0.238 0.000 0.929 136 Q CA 0.135 55.810 55.803 -0.213 0.000 0.948 136 Q CB 0.228 28.851 28.738 -0.191 0.000 1.043 136 Q HN 0.651 nan 8.270 nan 0.000 0.505 137 Q N 0.176 119.794 119.800 -0.302 0.000 2.377 137 Q HA 0.215 4.528 4.340 -0.045 0.000 0.271 137 Q C -1.959 173.953 176.000 -0.146 0.000 1.077 137 Q CA -2.096 53.523 55.803 -0.307 0.000 0.820 137 Q CB 1.627 29.948 28.738 -0.695 0.000 1.347 137 Q HN -0.091 nan 8.270 nan 0.000 0.444 138 P HA -0.117 nan 4.420 nan 0.000 0.223 138 P C 0.090 177.408 177.300 0.030 0.000 1.151 138 P CA 1.235 64.331 63.100 -0.007 0.000 0.787 138 P CB 0.404 32.112 31.700 0.012 0.000 0.788 139 D N -1.524 118.922 120.400 0.076 0.000 2.696 139 D HA 0.156 4.769 4.640 -0.045 0.000 0.269 139 D C 1.493 177.947 176.300 0.257 0.000 1.319 139 D CA -0.531 53.569 54.000 0.166 0.000 0.826 139 D CB -0.821 40.098 40.800 0.198 0.000 1.086 139 D HN 0.003 nan 8.370 nan 0.000 0.481 140 G N 0.192 109.068 108.800 0.127 0.000 2.430 140 G HA2 0.153 4.086 3.960 -0.045 0.000 0.216 140 G HA3 0.153 4.086 3.960 -0.045 0.000 0.216 140 G C 0.624 175.668 174.900 0.240 0.000 1.146 140 G CA 0.246 45.422 45.100 0.127 0.000 0.793 140 G HN 0.277 nan 8.290 nan 0.000 0.537 141 L N -0.109 121.236 121.223 0.203 0.000 2.341 141 L HA 0.749 5.062 4.340 -0.045 0.000 0.267 141 L C -0.650 176.280 176.870 0.100 0.000 1.009 141 L CA -1.134 53.846 54.840 0.233 0.000 0.819 141 L CB 2.404 44.505 42.059 0.071 0.000 1.323 141 L HN 0.045 nan 8.230 nan 0.000 0.425 142 A N 1.967 124.792 122.820 0.008 0.000 2.335 142 A HA 0.750 5.043 4.320 -0.045 0.000 0.304 142 A C -1.065 176.378 177.584 -0.235 0.000 1.118 142 A CA -0.447 51.383 52.037 -0.345 0.000 0.757 142 A CB 1.584 20.130 19.000 -0.757 0.000 1.188 142 A HN 0.349 nan 8.150 nan 0.000 0.460 143 V N 3.279 122.898 119.914 -0.491 0.000 2.448 143 V HA 0.389 4.482 4.120 -0.045 0.000 0.295 143 V C -0.581 175.334 176.094 -0.298 0.000 1.025 143 V CA -0.557 61.472 62.300 -0.452 0.000 0.859 143 V CB 1.457 32.651 31.823 -1.048 0.000 0.988 143 V HN 0.814 nan 8.190 nan 0.000 0.431 144 L N 4.882 126.079 121.223 -0.042 0.000 2.265 144 L HA 0.784 5.097 4.340 -0.045 0.000 0.288 144 L C 0.574 177.515 176.870 0.120 0.000 1.058 144 L CA 0.461 55.310 54.840 0.015 0.000 0.809 144 L CB 0.824 42.916 42.059 0.056 0.000 1.179 144 L HN 0.736 nan 8.230 nan 0.000 0.429 145 G N 6.262 115.159 108.800 0.162 0.000 2.372 145 G HA2 0.656 4.589 3.960 -0.045 0.000 0.323 145 G HA3 0.656 4.589 3.960 -0.045 0.000 0.323 145 G C -1.007 173.852 174.900 -0.068 0.000 1.152 145 G CA -0.420 44.803 45.100 0.204 0.000 0.906 145 G HN 0.570 nan 8.290 nan 0.000 0.460 146 I N 1.436 121.951 120.570 -0.092 0.000 2.533 146 I HA 0.333 4.476 4.170 -0.045 0.000 0.290 146 I C -0.864 175.186 176.117 -0.112 0.000 1.056 146 I CA -0.680 60.546 61.300 -0.123 0.000 1.057 146 I CB 2.208 40.202 38.000 -0.010 0.000 1.240 146 I HN 0.250 nan 8.210 nan 0.000 0.423 147 F N 5.830 125.758 119.950 -0.036 0.000 2.389 147 F HA 0.418 4.918 4.527 -0.046 0.000 0.337 147 F C -0.073 175.679 175.800 -0.080 0.000 1.112 147 F CA -0.437 57.466 58.000 -0.163 0.000 1.192 147 F CB 0.708 39.292 39.000 -0.692 0.000 1.185 147 F HN 0.138 nan 8.300 nan 0.000 0.552 148 L N 3.176 124.551 121.223 0.254 0.000 2.341 148 L HA 0.467 4.780 4.340 -0.045 0.000 0.278 148 L C -0.457 176.557 176.870 0.239 0.000 1.005 148 L CA -0.660 54.310 54.840 0.216 0.000 0.818 148 L CB 1.708 43.911 42.059 0.239 0.000 1.259 148 L HN 0.612 nan 8.230 nan 0.000 0.418 149 K N 1.839 122.360 120.400 0.200 0.000 2.281 149 K HA 0.823 5.116 4.320 -0.045 0.000 0.242 149 K C -1.164 175.497 176.600 0.102 0.000 0.971 149 K CA -0.904 55.510 56.287 0.212 0.000 0.834 149 K CB 1.817 34.468 32.500 0.251 0.000 1.181 149 K HN 0.137 nan 8.250 nan 0.000 0.435 150 V N 1.628 121.580 119.914 0.063 0.000 2.498 150 V HA 0.572 4.665 4.120 -0.045 0.000 0.279 150 V C 0.551 176.657 176.094 0.020 0.000 1.048 150 V CA 0.740 63.051 62.300 0.019 0.000 0.967 150 V CB 0.441 32.265 31.823 0.001 0.000 0.988 150 V HN 1.083 nan 8.190 nan 0.000 0.473 151 G N 3.474 112.279 108.800 0.009 0.000 3.074 151 G HA2 0.204 4.137 3.960 -0.045 0.000 0.127 151 G HA3 0.204 4.137 3.960 -0.045 0.000 0.127 151 G C -0.293 174.608 174.900 0.003 0.000 1.216 151 G CA -0.054 45.052 45.100 0.011 0.000 1.390 151 G HN 0.574 nan 8.290 nan 0.000 0.676 152 S N 0.796 116.501 115.700 0.009 0.000 2.592 152 S HA 0.611 5.054 4.470 -0.045 0.000 0.271 152 S C 0.669 175.271 174.600 0.003 0.000 1.326 152 S CA 0.209 58.412 58.200 0.006 0.000 1.024 152 S CB 1.326 64.532 63.200 0.011 0.000 0.921 152 S HN 1.263 nan 8.310 nan 0.000 0.527 153 A N 1.584 124.404 122.820 -0.000 0.000 2.445 153 A HA 0.376 4.669 4.320 -0.045 0.000 0.242 153 A C 0.201 177.795 177.584 0.017 0.000 1.075 153 A CA -0.121 51.916 52.037 -0.001 0.000 0.777 153 A CB -0.027 18.972 19.000 -0.001 0.000 1.013 153 A HN 0.585 nan 8.150 nan 0.000 0.493 154 K N 2.872 123.288 120.400 0.027 0.000 2.292 154 K HA 0.450 4.743 4.320 -0.045 0.000 0.270 154 K C -2.265 174.378 176.600 0.070 0.000 1.062 154 K CA -2.132 54.188 56.287 0.055 0.000 0.916 154 K CB 1.080 33.627 32.500 0.079 0.000 1.166 154 K HN 0.292 nan 8.250 nan 0.000 0.458 155 P HA -0.124 nan 4.420 nan 0.000 0.216 155 P C 0.934 178.298 177.300 0.107 0.000 1.153 155 P CA 1.250 64.391 63.100 0.069 0.000 0.858 155 P CB 0.221 31.950 31.700 0.049 0.000 0.789 156 G N -0.623 108.248 108.800 0.118 0.000 2.498 156 G HA2 -0.209 3.724 3.960 -0.045 0.000 0.219 156 G HA3 -0.209 3.724 3.960 -0.045 0.000 0.219 156 G C 1.313 176.408 174.900 0.326 0.000 1.119 156 G CA 0.259 45.458 45.100 0.165 0.000 0.766 156 G HN 0.240 nan 8.290 nan 0.000 0.552 157 L N -0.283 121.108 121.223 0.279 0.000 2.509 157 L HA 0.290 4.603 4.340 -0.045 0.000 0.222 157 L C 2.468 179.495 176.870 0.261 0.000 1.123 157 L CA 0.950 55.984 54.840 0.323 0.000 0.856 157 L CB 0.105 42.297 42.059 0.222 0.000 0.985 157 L HN 0.180 nan 8.230 nan 0.000 0.456 158 Q N 0.069 119.990 119.800 0.201 0.000 2.167 158 Q HA -0.193 4.120 4.340 -0.045 0.000 0.202 158 Q C 2.081 178.185 176.000 0.172 0.000 0.970 158 Q CA 1.671 57.559 55.803 0.141 0.000 0.855 158 Q CB -0.036 28.761 28.738 0.097 0.000 0.911 158 Q HN 0.424 nan 8.270 nan 0.000 0.438 159 K N -1.025 119.535 120.400 0.267 0.000 2.103 159 K HA -0.112 4.181 4.320 -0.045 0.000 0.207 159 K C 1.881 178.676 176.600 0.325 0.000 1.048 159 K CA 1.381 57.854 56.287 0.311 0.000 0.930 159 K CB -0.033 32.722 32.500 0.427 0.000 0.716 159 K HN 0.081 nan 8.250 nan 0.000 0.444 160 V N 0.541 120.615 119.914 0.267 0.000 2.307 160 V HA -0.205 3.888 4.120 -0.045 0.000 0.245 160 V C 2.196 178.233 176.094 -0.094 0.000 1.045 160 V CA 1.395 63.703 62.300 0.012 0.000 1.024 160 V CB -0.254 31.623 31.823 0.090 0.000 0.651 160 V HN 0.075 nan 8.190 nan 0.000 0.449 161 V N 0.353 120.274 119.914 0.011 0.000 2.392 161 V HA -0.262 3.831 4.120 -0.045 0.000 0.249 161 V C 2.224 178.279 176.094 -0.065 0.000 1.059 161 V CA 2.191 64.472 62.300 -0.033 0.000 1.051 161 V CB -0.670 31.155 31.823 0.003 0.000 0.658 161 V HN 0.579 nan 8.190 nan 0.000 0.455 162 D N -0.697 119.696 120.400 -0.011 0.000 2.264 162 D HA -0.089 4.524 4.640 -0.045 0.000 0.208 162 D C 1.889 178.167 176.300 -0.037 0.000 0.966 162 D CA 0.988 54.983 54.000 -0.008 0.000 0.864 162 D CB 0.115 40.939 40.800 0.038 0.000 0.933 162 D HN 0.378 nan 8.370 nan 0.000 0.499 163 V N 0.644 120.515 119.914 -0.071 0.000 3.608 163 V HA 0.017 4.111 4.120 -0.045 0.000 0.269 163 V C 2.024 177.989 176.094 -0.216 0.000 1.245 163 V CA 0.296 62.530 62.300 -0.110 0.000 1.138 163 V CB -0.168 31.599 31.823 -0.092 0.000 0.841 163 V HN 0.124 nan 8.190 nan 0.000 0.451 164 L N -0.426 120.628 121.223 -0.281 0.000 2.191 164 L HA -0.133 4.180 4.340 -0.045 0.000 0.212 164 L C 2.186 178.929 176.870 -0.211 0.000 1.103 164 L CA 1.518 56.150 54.840 -0.346 0.000 0.769 164 L CB -0.640 41.181 42.059 -0.396 0.000 0.908 164 L HN 0.321 nan 8.230 nan 0.000 0.438 165 D N -0.260 120.055 120.400 -0.141 0.000 2.263 165 D HA -0.133 4.480 4.640 -0.045 0.000 0.208 165 D C 2.233 178.481 176.300 -0.087 0.000 0.971 165 D CA 1.573 55.516 54.000 -0.096 0.000 0.867 165 D CB 0.103 40.864 40.800 -0.066 0.000 0.929 165 D HN 0.371 nan 8.370 nan 0.000 0.492 166 S N 0.028 115.670 115.700 -0.096 0.000 2.593 166 S HA 0.005 4.448 4.470 -0.045 0.000 0.217 166 S C 1.328 175.876 174.600 -0.086 0.000 0.966 166 S CA -0.296 57.858 58.200 -0.076 0.000 0.914 166 S CB -0.435 62.728 63.200 -0.062 0.000 0.776 166 S HN 0.397 nan 8.310 nan 0.000 0.523 167 I N -2.461 118.038 120.570 -0.118 0.000 2.979 167 I HA 0.504 4.647 4.170 -0.045 0.000 0.337 167 I C 0.959 177.020 176.117 -0.094 0.000 1.453 167 I CA -0.762 60.474 61.300 -0.108 0.000 0.891 167 I CB 0.509 38.422 38.000 -0.144 0.000 1.887 167 I HN -0.074 nan 8.210 nan 0.000 0.546 168 K N 1.649 122.004 120.400 -0.075 0.000 2.097 168 K HA -0.056 4.237 4.320 -0.045 0.000 0.206 168 K C 0.759 177.339 176.600 -0.033 0.000 1.049 168 K CA 1.898 58.150 56.287 -0.058 0.000 0.933 168 K CB 0.126 32.600 32.500 -0.044 0.000 0.717 168 K HN 0.718 nan 8.250 nan 0.000 0.442 169 T N -1.729 112.809 114.554 -0.027 0.000 2.942 169 T HA 0.245 4.568 4.350 -0.045 0.000 0.289 169 T C -0.592 174.099 174.700 -0.014 0.000 1.044 169 T CA -1.098 60.994 62.100 -0.013 0.000 1.023 169 T CB 1.977 70.839 68.868 -0.011 0.000 1.123 169 T HN 0.046 nan 8.240 nan 0.000 0.512 170 K N 0.073 120.467 120.400 -0.010 0.000 2.484 170 K HA 0.308 4.602 4.320 -0.045 0.000 0.280 170 K C 1.392 177.973 176.600 -0.032 0.000 1.013 170 K CA 1.291 57.562 56.287 -0.027 0.000 1.029 170 K CB -0.568 31.904 32.500 -0.047 0.000 0.902 170 K HN 1.149 nan 8.250 nan 0.000 0.481 171 G N 2.932 111.712 108.800 -0.034 0.000 2.217 171 G HA2 -0.201 3.732 3.960 -0.045 0.000 0.246 171 G HA3 -0.201 3.732 3.960 -0.045 0.000 0.246 171 G C -0.269 174.613 174.900 -0.030 0.000 0.990 171 G CA -0.094 44.987 45.100 -0.033 0.000 0.627 171 G HN 0.551 nan 8.290 nan 0.000 0.522 172 K N 1.399 121.780 120.400 -0.031 0.000 2.270 172 K HA 0.611 4.904 4.320 -0.045 0.000 0.276 172 K C 0.461 177.034 176.600 -0.044 0.000 1.023 172 K CA 0.587 56.851 56.287 -0.037 0.000 0.955 172 K CB 1.514 33.989 32.500 -0.042 0.000 0.975 172 K HN 0.807 nan 8.250 nan 0.000 0.471 173 S N -0.422 115.251 115.700 -0.046 0.000 2.588 173 S HA 0.863 5.306 4.470 -0.045 0.000 0.275 173 S C -1.197 173.374 174.600 -0.049 0.000 1.130 173 S CA -1.000 57.169 58.200 -0.053 0.000 0.855 173 S CB 2.189 65.364 63.200 -0.043 0.000 1.116 173 S HN 0.628 nan 8.310 nan 0.000 0.472 174 A N 0.938 123.727 122.820 -0.052 0.000 2.549 174 A HA 0.707 5.000 4.320 -0.045 0.000 0.297 174 A C -1.378 176.216 177.584 0.016 0.000 1.061 174 A CA -0.840 51.184 52.037 -0.022 0.000 0.690 174 A CB 0.948 19.928 19.000 -0.034 0.000 1.287 174 A HN 0.791 nan 8.150 nan 0.000 0.402 175 D N 0.352 120.775 120.400 0.038 0.000 2.443 175 D HA 0.338 4.951 4.640 -0.045 0.000 0.239 175 D C -1.163 175.230 176.300 0.157 0.000 1.136 175 D CA 1.234 55.269 54.000 0.057 0.000 0.879 175 D CB 0.716 41.532 40.800 0.027 0.000 1.195 175 D HN 0.330 nan 8.370 nan 0.000 0.443 176 F N 1.699 121.602 119.950 -0.079 0.000 2.872 176 F HA 0.085 4.592 4.527 -0.033 0.000 0.363 176 F C -0.264 175.499 175.800 -0.062 0.000 1.357 176 F CA -0.564 57.389 58.000 -0.078 0.000 1.174 176 F CB 0.421 39.339 39.000 -0.138 0.000 1.860 176 F HN 0.094 nan 8.300 nan 0.000 0.615 177 T N -1.105 113.335 114.554 -0.190 0.000 2.934 177 T HA 0.377 4.700 4.350 -0.045 0.000 0.283 177 T C 0.359 174.945 174.700 -0.191 0.000 1.005 177 T CA -0.327 61.681 62.100 -0.154 0.000 1.041 177 T CB 1.299 70.121 68.868 -0.076 0.000 1.042 177 T HN 0.480 nan 8.240 nan 0.000 0.505 178 N N -1.201 117.440 118.700 -0.100 0.000 2.747 178 N HA -0.181 4.532 4.740 -0.045 0.000 0.249 178 N C -1.011 174.462 175.510 -0.063 0.000 1.107 178 N CA 0.451 53.464 53.050 -0.063 0.000 0.707 178 N CB -1.782 36.667 38.487 -0.064 0.000 1.054 178 N HN 0.652 nan 8.380 nan 0.000 0.555 179 F N 1.436 121.272 119.950 -0.190 0.000 2.394 179 F HA 0.384 4.889 4.527 -0.037 0.000 0.340 179 F C 0.187 176.059 175.800 0.120 0.000 1.105 179 F CA -1.027 56.917 58.000 -0.095 0.000 1.124 179 F CB 0.873 39.796 39.000 -0.128 0.000 1.145 179 F HN -0.030 nan 8.300 nan 0.000 0.505 180 D N 8.169 128.138 120.400 -0.719 0.000 2.373 180 D HA 0.278 4.891 4.640 -0.045 0.000 0.227 180 D C -1.835 174.185 176.300 -0.466 0.000 1.091 180 D CA -2.461 51.315 54.000 -0.374 0.000 0.840 180 D CB 1.791 42.443 40.800 -0.248 0.000 1.060 180 D HN 0.313 nan 8.370 nan 0.000 0.502 181 P HA -0.032 nan 4.420 nan 0.000 0.233 181 P C 0.999 178.356 177.300 0.095 0.000 1.167 181 P CA 0.252 63.416 63.100 0.107 0.000 0.770 181 P CB 0.502 32.225 31.700 0.039 0.000 0.837 182 R N -0.051 120.505 120.500 0.093 0.000 2.193 182 R HA -0.013 4.300 4.340 -0.045 0.000 0.229 182 R C 2.457 178.778 176.300 0.035 0.000 1.110 182 R CA 1.231 57.394 56.100 0.104 0.000 0.988 182 R CB -0.956 29.386 30.300 0.070 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.322 109.111 108.800 -0.019 0.000 2.679 183 G HA2 -0.121 3.812 3.960 -0.045 0.000 0.212 183 G HA3 -0.121 3.812 3.960 -0.045 0.000 0.212 183 G C 1.148 176.092 174.900 0.073 0.000 1.137 183 G CA 0.190 45.293 45.100 0.005 0.000 0.787 183 G HN 0.188 nan 8.290 nan 0.000 0.534 184 L N -0.022 121.254 121.223 0.088 0.000 2.640 184 L HA 0.382 4.695 4.340 -0.045 0.000 0.230 184 L C 0.513 177.422 176.870 0.066 0.000 1.123 184 L CA -0.250 54.649 54.840 0.099 0.000 0.900 184 L CB 0.141 42.236 42.059 0.061 0.000 1.146 184 L HN 0.056 nan 8.230 nan 0.000 0.484 185 L N 1.899 123.153 121.223 0.052 0.000 2.371 185 L HA 0.306 4.619 4.340 -0.045 0.000 0.272 185 L C -1.705 175.178 176.870 0.021 0.000 1.124 185 L CA -1.775 53.082 54.840 0.029 0.000 0.816 185 L CB 0.531 42.596 42.059 0.010 0.000 1.129 185 L HN -0.129 nan 8.230 nan 0.000 0.448 186 P HA -0.004 nan 4.420 nan 0.000 0.274 186 P C 0.168 177.461 177.300 -0.011 0.000 1.260 186 P CA -0.328 62.775 63.100 0.005 0.000 0.793 186 P CB 0.888 32.588 31.700 -0.000 0.000 1.048 187 E N -0.077 120.114 120.200 -0.016 0.000 2.072 187 E HA -0.080 4.243 4.350 -0.045 0.000 0.191 187 E C 0.525 177.102 176.600 -0.038 0.000 0.985 187 E CA 0.616 57.002 56.400 -0.024 0.000 0.801 187 E CB -0.004 29.683 29.700 -0.023 0.000 0.750 187 E HN 0.373 nan 8.360 nan 0.000 0.452 188 S N -0.548 115.121 115.700 -0.052 0.000 2.578 188 S HA 0.326 4.769 4.470 -0.045 0.000 0.283 188 S C 0.293 174.855 174.600 -0.064 0.000 1.195 188 S CA -0.725 57.432 58.200 -0.071 0.000 1.050 188 S CB 1.091 64.222 63.200 -0.115 0.000 1.012 188 S HN 0.308 nan 8.310 nan 0.000 0.511 189 L N 2.701 123.896 121.223 -0.048 0.000 2.965 189 L HA 0.331 4.644 4.340 -0.045 0.000 0.254 189 L C -0.249 176.659 176.870 0.063 0.000 1.220 189 L CA -0.325 54.512 54.840 -0.006 0.000 1.023 189 L CB 0.006 42.059 42.059 -0.010 0.000 1.355 189 L HN 0.525 nan 8.230 nan 0.000 0.545 190 D N 1.329 121.690 120.400 -0.065 0.000 2.443 190 D HA 0.214 4.827 4.640 -0.045 0.000 0.239 190 D C -0.448 175.797 176.300 -0.091 0.000 1.136 190 D CA 0.784 54.696 54.000 -0.146 0.000 0.879 190 D CB 0.736 41.242 40.800 -0.490 0.000 1.195 190 D HN 0.132 nan 8.370 nan 0.000 0.443 191 Y N -1.546 118.729 120.300 -0.043 0.000 2.638 191 Y HA 0.598 5.121 4.550 -0.044 0.000 0.335 191 Y C -1.439 174.450 175.900 -0.018 0.000 1.155 191 Y CA -1.459 56.609 58.100 -0.054 0.000 1.046 191 Y CB 0.985 39.449 38.460 0.006 0.000 1.303 191 Y HN 0.241 nan 8.280 nan 0.000 0.460 192 W N 0.815 122.359 121.300 0.408 0.000 2.639 192 W HA 0.642 5.274 4.660 -0.046 0.000 0.347 192 W C -0.713 176.044 176.519 0.396 0.000 1.067 192 W CA -0.758 56.764 57.345 0.295 0.000 1.218 192 W CB 2.328 31.929 29.460 0.236 0.000 1.393 192 W HN 0.721 nan 8.180 nan 0.000 0.557 193 T N 2.108 117.004 114.554 0.569 0.000 2.916 193 T HA 0.653 4.976 4.350 -0.045 0.000 0.305 193 T C -1.694 173.264 174.700 0.431 0.000 1.119 193 T CA -0.233 62.129 62.100 0.437 0.000 1.008 193 T CB 1.398 70.470 68.868 0.340 0.000 1.129 193 T HN 0.323 nan 8.240 nan 0.000 0.480 194 Y N 1.763 122.195 120.300 0.220 0.000 2.624 194 Y HA 0.782 5.305 4.550 -0.046 0.000 0.334 194 Y C -3.248 172.776 175.900 0.207 0.000 1.155 194 Y CA -2.665 55.543 58.100 0.180 0.000 1.046 194 Y CB 0.542 39.096 38.460 0.156 0.000 1.316 194 Y HN 0.386 nan 8.280 nan 0.000 0.457 195 P HA 0.518 nan 4.420 nan 0.000 0.286 195 P C -0.438 176.912 177.300 0.083 0.000 1.269 195 P CA 0.394 63.512 63.100 0.030 0.000 0.787 195 P CB 1.911 33.665 31.700 0.091 0.000 0.920 196 G N 1.494 110.347 108.800 0.088 0.000 2.896 196 G HA2 0.638 4.571 3.960 -0.045 0.000 0.247 196 G HA3 0.638 4.571 3.960 -0.045 0.000 0.247 196 G C -1.039 174.016 174.900 0.258 0.000 1.187 196 G CA -0.357 44.907 45.100 0.274 0.000 0.837 196 G HN 0.658 nan 8.290 nan 0.000 0.559 197 S N -1.441 114.487 115.700 0.379 0.000 2.697 197 S HA 0.725 5.168 4.470 -0.045 0.000 0.289 197 S C -0.503 174.307 174.600 0.351 0.000 1.149 197 S CA -0.781 57.573 58.200 0.256 0.000 0.850 197 S CB 1.064 64.368 63.200 0.173 0.000 1.151 197 S HN 0.649 nan 8.310 nan 0.000 0.491 198 L N 1.552 122.885 121.223 0.184 0.000 2.461 198 L HA 0.251 4.564 4.340 -0.045 0.000 0.272 198 L C 1.732 178.719 176.870 0.195 0.000 1.197 198 L CA 0.071 55.023 54.840 0.186 0.000 0.836 198 L CB 0.566 42.646 42.059 0.035 0.000 1.105 198 L HN 1.095 nan 8.230 nan 0.000 0.477 199 T N -3.476 111.236 114.554 0.263 0.000 3.086 199 T HA 0.063 4.386 4.350 -0.045 0.000 0.250 199 T C 0.592 175.391 174.700 0.165 0.000 1.074 199 T CA 0.136 62.372 62.100 0.227 0.000 0.988 199 T CB -0.238 68.775 68.868 0.242 0.000 0.988 199 T HN 0.741 nan 8.240 nan 0.000 0.530 200 T N -1.142 113.363 114.554 -0.081 0.000 2.930 200 T HA 0.635 4.958 4.350 -0.045 0.000 0.290 200 T C -3.321 170.772 174.700 -1.011 0.000 1.052 200 T CA -2.555 59.163 62.100 -0.636 0.000 1.017 200 T CB 1.503 70.088 68.868 -0.471 0.000 1.137 200 T HN -0.230 nan 8.240 nan 0.000 0.511 201 P HA 0.094 nan 4.420 nan 0.000 0.263 201 P C -1.719 174.948 177.300 -1.056 0.000 1.175 201 P CA -0.826 61.173 63.100 -1.835 0.000 0.761 201 P CB 0.096 30.098 31.700 -2.830 0.000 0.794 202 P HA 0.092 nan 4.420 nan 0.000 0.253 202 P C 0.197 177.249 177.300 -0.414 0.000 1.260 202 P CA 0.176 62.877 63.100 -0.665 0.000 0.800 202 P CB 0.012 31.584 31.700 -0.214 0.000 1.162 203 L N -2.537 118.457 121.223 -0.382 0.000 4.001 203 L HA -0.209 4.104 4.340 -0.045 0.000 0.413 203 L C 0.365 177.204 176.870 -0.051 0.000 1.185 203 L CA 0.103 54.838 54.840 -0.175 0.000 0.963 203 L CB -2.233 39.738 42.059 -0.148 0.000 1.976 203 L HN 0.090 nan 8.230 nan 0.000 0.939 204 L N 0.678 121.865 121.223 -0.059 0.000 2.456 204 L HA 0.037 4.350 4.340 -0.045 0.000 0.272 204 L C 1.236 178.109 176.870 0.005 0.000 1.189 204 L CA 0.375 55.199 54.840 -0.027 0.000 0.846 204 L CB 0.258 42.284 42.059 -0.055 0.000 1.111 204 L HN 0.148 nan 8.230 nan 0.000 0.475 205 E N 2.367 122.575 120.200 0.014 0.000 2.122 205 E HA 0.081 4.404 4.350 -0.045 0.000 0.288 205 E C 0.174 176.780 176.600 0.010 0.000 1.260 205 E CA -0.240 56.182 56.400 0.037 0.000 1.344 205 E CB 0.120 29.849 29.700 0.047 0.000 1.337 205 E HN 0.721 nan 8.360 nan 0.000 0.484 206 C N -1.273 118.022 119.300 -0.009 0.000 3.386 206 C HA 0.417 4.850 4.460 -0.045 0.000 0.279 206 C C 0.401 175.365 174.990 -0.044 0.000 1.508 206 C CA -0.625 58.370 59.018 -0.038 0.000 1.801 206 C CB -0.941 26.750 27.740 -0.082 0.000 2.798 206 C HN 0.125 nan 8.230 nan 0.000 0.605 207 V N 1.966 121.843 119.914 -0.063 0.000 2.459 207 V HA 0.478 4.571 4.120 -0.045 0.000 0.295 207 V C 0.074 176.030 176.094 -0.231 0.000 1.029 207 V CA 0.300 62.476 62.300 -0.208 0.000 0.874 207 V CB 1.815 33.401 31.823 -0.395 0.000 0.985 207 V HN 0.436 nan 8.190 nan 0.000 0.438 208 T N 4.353 118.741 114.554 -0.276 0.000 2.738 208 T HA 0.311 4.634 4.350 -0.045 0.000 0.298 208 T C -0.560 173.901 174.700 -0.398 0.000 0.962 208 T CA -0.049 61.898 62.100 -0.255 0.000 0.972 208 T CB 0.146 68.888 68.868 -0.211 0.000 0.928 208 T HN 0.567 nan 8.240 nan 0.000 0.474 209 W N 3.617 124.707 121.300 -0.350 0.000 2.316 209 W HA 0.554 5.185 4.660 -0.049 0.000 0.311 209 W C -0.035 176.366 176.519 -0.198 0.000 1.217 209 W CA -0.712 56.439 57.345 -0.324 0.000 1.199 209 W CB 0.539 29.668 29.460 -0.552 0.000 1.202 209 W HN 0.458 nan 8.180 nan 0.000 0.528 210 I N 4.689 125.300 120.570 0.068 0.000 2.448 210 I HA 0.224 4.367 4.170 -0.045 0.000 0.281 210 I C -0.814 175.381 176.117 0.129 0.000 1.027 210 I CA -0.857 60.458 61.300 0.026 0.000 1.111 210 I CB 0.996 38.842 38.000 -0.257 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 7.049 127.111 119.914 0.248 0.000 2.384 211 V HA 0.393 4.486 4.120 -0.045 0.000 0.287 211 V C 0.275 176.524 176.094 0.259 0.000 1.020 211 V CA -0.624 61.779 62.300 0.172 0.000 0.850 211 V CB 1.718 33.614 31.823 0.122 0.000 0.987 211 V HN 0.490 nan 8.190 nan 0.000 0.436 212 L N 4.281 125.561 121.223 0.094 0.000 2.380 212 L HA 0.312 4.625 4.340 -0.045 0.000 0.273 212 L C 1.658 178.594 176.870 0.110 0.000 1.138 212 L CA -0.106 54.779 54.840 0.075 0.000 0.832 212 L CB 0.635 42.701 42.059 0.012 0.000 1.124 212 L HN 0.709 nan 8.230 nan 0.000 0.454 213 K N 2.278 122.612 120.400 -0.109 0.000 2.057 213 K HA -0.108 4.186 4.320 -0.045 0.000 0.206 213 K C 0.709 177.322 176.600 0.021 0.000 1.050 213 K CA 1.047 57.217 56.287 -0.196 0.000 0.935 213 K CB 0.224 32.264 32.500 -0.768 0.000 0.715 213 K HN 0.621 nan 8.250 nan 0.000 0.439 214 E N 1.881 122.057 120.200 -0.041 0.000 2.194 214 E HA 0.155 4.479 4.350 -0.045 0.000 0.284 214 E C -2.415 174.214 176.600 0.048 0.000 1.035 214 E CA -2.665 53.732 56.400 -0.004 0.000 0.836 214 E CB 1.038 30.709 29.700 -0.050 0.000 1.070 214 E HN 0.083 nan 8.360 nan 0.000 0.401 215 P HA 0.096 nan 4.420 nan 0.000 0.272 215 P C -0.533 176.803 177.300 0.060 0.000 1.230 215 P CA -0.051 63.077 63.100 0.046 0.000 0.788 215 P CB 0.442 32.141 31.700 -0.001 0.000 0.949 216 I N -2.015 118.601 120.570 0.077 0.000 2.577 216 I HA 0.655 4.798 4.170 -0.045 0.000 0.305 216 I C -0.053 176.115 176.117 0.086 0.000 0.986 216 I CA -0.888 60.459 61.300 0.077 0.000 1.189 216 I CB 1.934 39.989 38.000 0.091 0.000 1.355 216 I HN 0.233 nan 8.210 nan 0.000 0.476 217 S N 4.140 119.882 115.700 0.069 0.000 2.509 217 S HA 0.838 5.281 4.470 -0.045 0.000 0.297 217 S C -0.319 174.306 174.600 0.042 0.000 1.118 217 S CA -0.511 57.725 58.200 0.060 0.000 1.074 217 S CB 1.691 64.920 63.200 0.047 0.000 1.038 217 S HN 0.990 nan 8.310 nan 0.000 0.498 218 V N -0.156 119.768 119.914 0.017 0.000 3.040 218 V HA 0.894 4.987 4.120 -0.045 0.000 0.312 218 V C 0.121 176.186 176.094 -0.048 0.000 1.115 218 V CA -0.729 61.556 62.300 -0.026 0.000 0.998 218 V CB 1.204 32.975 31.823 -0.086 0.000 1.042 218 V HN 1.190 nan 8.190 nan 0.000 0.433 219 S N 0.742 116.402 115.700 -0.066 0.000 2.632 219 S HA 0.306 4.749 4.470 -0.045 0.000 0.267 219 S C 1.356 175.900 174.600 -0.095 0.000 1.276 219 S CA 0.420 58.583 58.200 -0.062 0.000 0.998 219 S CB 1.231 64.401 63.200 -0.050 0.000 0.953 219 S HN 1.377 nan 8.310 nan 0.000 0.547 220 S N 0.931 116.589 115.700 -0.070 0.000 2.383 220 S HA -0.150 4.293 4.470 -0.045 0.000 0.229 220 S C 1.772 176.313 174.600 -0.099 0.000 1.030 220 S CA 1.623 59.778 58.200 -0.075 0.000 1.002 220 S CB -0.749 62.424 63.200 -0.044 0.000 0.829 220 S HN 0.814 nan 8.310 nan 0.000 0.467 221 E N 0.835 120.982 120.200 -0.087 0.000 2.285 221 E HA -0.074 4.249 4.350 -0.045 0.000 0.194 221 E C 2.004 178.522 176.600 -0.137 0.000 0.997 221 E CA 0.533 56.879 56.400 -0.090 0.000 0.845 221 E CB -0.613 29.050 29.700 -0.061 0.000 0.782 221 E HN 0.659 nan 8.360 nan 0.000 0.491 222 Q N 0.689 120.384 119.800 -0.175 0.000 2.046 222 Q HA -0.043 4.270 4.340 -0.045 0.000 0.200 222 Q C 2.362 178.064 176.000 -0.496 0.000 0.975 222 Q CA 1.394 57.038 55.803 -0.265 0.000 0.836 222 Q CB -0.102 28.492 28.738 -0.240 0.000 0.896 222 Q HN 0.172 nan 8.270 nan 0.000 0.428 223 V N 0.856 120.458 119.914 -0.521 0.000 2.626 223 V HA -0.183 3.911 4.120 -0.045 0.000 0.252 223 V C 1.983 177.829 176.094 -0.414 0.000 1.067 223 V CA 1.076 62.947 62.300 -0.715 0.000 1.081 223 V CB -0.233 31.334 31.823 -0.428 0.000 0.686 223 V HN 0.331 nan 8.190 nan 0.000 0.468 224 L N -0.271 120.814 121.223 -0.229 0.000 2.079 224 L HA -0.214 4.099 4.340 -0.045 0.000 0.210 224 L C 2.631 179.442 176.870 -0.099 0.000 1.081 224 L CA 1.934 56.705 54.840 -0.116 0.000 0.752 224 L CB -0.450 41.563 42.059 -0.078 0.000 0.896 224 L HN 0.288 nan 8.230 nan 0.000 0.433 225 K N -1.040 119.280 120.400 -0.133 0.000 2.211 225 K HA -0.114 4.179 4.320 -0.045 0.000 0.203 225 K C 2.019 178.603 176.600 -0.027 0.000 1.050 225 K CA 0.886 57.126 56.287 -0.078 0.000 0.945 225 K CB -0.093 32.358 32.500 -0.082 0.000 0.732 225 K HN 0.125 nan 8.250 nan 0.000 0.451 226 F N 1.591 121.309 119.950 -0.386 0.000 2.171 226 F HA -0.104 4.403 4.527 -0.033 0.000 0.300 226 F C 1.939 177.547 175.800 -0.321 0.000 1.090 226 F CA 1.112 58.734 58.000 -0.631 0.000 1.293 226 F CB -0.623 37.585 39.000 -1.319 0.000 1.013 226 F HN -0.048 nan 8.300 nan 0.000 0.486 227 R N 0.141 120.678 120.500 0.061 0.000 2.339 227 R HA -0.055 4.258 4.340 -0.045 0.000 0.199 227 R C 1.495 177.871 176.300 0.126 0.000 1.018 227 R CA 0.453 56.684 56.100 0.217 0.000 1.036 227 R CB -0.186 30.217 30.300 0.171 0.000 0.899 227 R HN 0.267 nan 8.270 nan 0.000 0.473 228 K N -0.161 120.272 120.400 0.056 0.000 2.367 228 K HA 0.084 4.377 4.320 -0.045 0.000 0.194 228 K C 0.073 176.679 176.600 0.010 0.000 1.027 228 K CA -0.154 56.146 56.287 0.022 0.000 1.075 228 K CB 0.352 32.847 32.500 -0.008 0.000 0.845 228 K HN -0.075 nan 8.250 nan 0.000 0.529 229 L N 1.495 122.736 121.223 0.029 0.000 2.476 229 L HA 0.069 4.382 4.340 -0.045 0.000 0.264 229 L C -0.010 176.847 176.870 -0.021 0.000 1.224 229 L CA 0.491 55.339 54.840 0.012 0.000 0.821 229 L CB 0.240 42.349 42.059 0.083 0.000 1.101 229 L HN 0.109 nan 8.230 nan 0.000 0.488 230 N N 0.510 119.190 118.700 -0.033 0.000 2.284 230 N HA 0.244 4.957 4.740 -0.045 0.000 0.300 230 N C 0.060 175.562 175.510 -0.014 0.000 1.047 230 N CA -0.610 52.419 53.050 -0.035 0.000 0.821 230 N CB 1.456 39.948 38.487 0.008 0.000 1.337 230 N HN 0.326 nan 8.380 nan 0.000 0.482 231 F N 0.630 120.596 119.950 0.026 0.000 2.259 231 F HA -0.049 4.427 4.527 -0.084 0.000 0.298 231 F C 1.651 177.413 175.800 -0.063 0.000 1.088 231 F CA 0.351 58.337 58.000 -0.024 0.000 1.358 231 F CB -0.242 38.750 39.000 -0.014 0.000 1.040 231 F HN 0.498 nan 8.300 nan 0.000 0.505 232 N N 0.695 119.488 118.700 0.155 0.000 2.424 232 N HA 0.196 4.910 4.740 -0.045 0.000 0.257 232 N C 0.437 175.961 175.510 0.024 0.000 1.250 232 N CA 0.231 53.320 53.050 0.064 0.000 0.946 232 N CB 0.783 39.305 38.487 0.059 0.000 1.175 232 N HN 0.089 nan 8.380 nan 0.000 0.477 233 G N -0.704 108.096 108.800 0.001 0.000 2.528 233 G HA2 0.119 4.052 3.960 -0.045 0.000 0.289 233 G HA3 0.119 4.052 3.960 -0.045 0.000 0.289 233 G C -0.377 174.521 174.900 -0.004 0.000 1.192 233 G CA -0.575 44.519 45.100 -0.009 0.000 0.921 233 G HN 0.743 nan 8.290 nan 0.000 0.512 234 E N -0.613 119.582 120.200 -0.008 0.000 2.442 234 E HA 0.291 4.614 4.350 -0.045 0.000 0.262 234 E C 1.374 177.971 176.600 -0.005 0.000 1.004 234 E CA 1.007 57.403 56.400 -0.007 0.000 0.928 234 E CB 0.109 29.802 29.700 -0.011 0.000 0.937 234 E HN 1.043 nan 8.360 nan 0.000 0.446 235 G N 3.307 112.105 108.800 -0.002 0.000 2.162 235 G HA2 -0.295 3.638 3.960 -0.045 0.000 0.260 235 G HA3 -0.295 3.638 3.960 -0.045 0.000 0.260 235 G C -0.026 174.874 174.900 0.001 0.000 0.976 235 G CA 0.608 45.708 45.100 -0.001 0.000 0.655 235 G HN 0.589 nan 8.290 nan 0.000 0.533 236 E N 0.249 120.451 120.200 0.004 0.000 2.232 236 E HA 0.491 4.814 4.350 -0.045 0.000 0.264 236 E C -2.420 174.189 176.600 0.016 0.000 0.973 236 E CA -2.212 54.193 56.400 0.008 0.000 0.849 236 E CB 1.086 30.790 29.700 0.008 0.000 1.198 236 E HN 0.073 nan 8.360 nan 0.000 0.407 237 P HA -0.065 nan 4.420 nan 0.000 0.265 237 P C -0.839 176.485 177.300 0.040 0.000 1.193 237 P CA 0.347 63.463 63.100 0.027 0.000 0.765 237 P CB 0.369 32.086 31.700 0.028 0.000 0.823 238 E N 2.561 122.785 120.200 0.041 0.000 2.290 238 E HA 0.052 4.375 4.350 -0.045 0.000 0.277 238 E C -0.431 176.214 176.600 0.075 0.000 1.035 238 E CA -0.147 56.283 56.400 0.050 0.000 0.873 238 E CB 0.359 30.081 29.700 0.038 0.000 1.029 238 E HN 0.254 nan 8.360 nan 0.000 0.419 239 E N 4.380 124.645 120.200 0.108 0.000 2.218 239 E HA 0.248 4.571 4.350 -0.045 0.000 0.263 239 E C -0.719 175.964 176.600 0.139 0.000 0.879 239 E CA -0.719 55.780 56.400 0.164 0.000 0.762 239 E CB 1.332 31.184 29.700 0.253 0.000 1.166 239 E HN 0.589 nan 8.360 nan 0.000 0.415 240 L N 2.980 124.255 121.223 0.087 0.000 2.426 240 L HA 0.254 4.567 4.340 -0.045 0.000 0.271 240 L C 1.147 177.877 176.870 -0.234 0.000 1.169 240 L CA 0.075 54.908 54.840 -0.012 0.000 0.836 240 L CB 0.408 42.492 42.059 0.043 0.000 1.112 240 L HN 0.383 nan 8.230 nan 0.000 0.465 241 M N 5.929 125.255 119.600 -0.457 0.000 2.557 241 M HA 0.364 4.817 4.480 -0.045 0.000 0.328 241 M C -0.911 175.175 176.300 -0.356 0.000 1.423 241 M CA -0.374 54.276 55.300 -1.083 0.000 1.418 241 M CB -0.068 32.141 32.600 -0.652 0.000 1.381 241 M HN 0.457 nan 8.290 nan 0.000 0.467 242 V N 0.943 120.676 119.914 -0.303 0.000 3.114 242 V HA 0.557 4.650 4.120 -0.045 0.000 0.308 242 V C -0.457 175.622 176.094 -0.025 0.000 1.168 242 V CA -0.976 61.295 62.300 -0.049 0.000 1.015 242 V CB 1.930 33.845 31.823 0.153 0.000 1.050 242 V HN 0.748 nan 8.190 nan 0.000 0.433 243 D N 2.251 122.662 120.400 0.018 0.000 2.699 243 D HA -0.148 4.465 4.640 -0.045 0.000 0.239 243 D C 0.119 176.244 176.300 -0.292 0.000 1.136 243 D CA 1.378 55.430 54.000 0.088 0.000 0.668 243 D CB -0.868 39.981 40.800 0.083 0.000 1.060 243 D HN 1.063 nan 8.370 nan 0.000 0.429 244 N N 0.534 118.986 118.700 -0.412 0.000 3.209 244 N HA 0.123 4.836 4.740 -0.045 0.000 0.309 244 N C -0.136 175.046 175.510 -0.547 0.000 1.384 244 N CA -0.608 51.797 53.050 -1.076 0.000 1.173 244 N CB -0.372 37.670 38.487 -0.743 0.000 1.460 244 N HN 0.427 nan 8.380 nan 0.000 0.534 245 W N -0.495 120.647 121.300 -0.264 0.000 2.844 245 W HA 0.543 5.175 4.660 -0.046 0.000 0.340 245 W C -0.637 176.009 176.519 0.211 0.000 1.093 245 W CA -1.050 56.336 57.345 0.068 0.000 1.212 245 W CB 0.850 30.344 29.460 0.056 0.000 1.422 245 W HN -0.084 nan 8.180 nan 0.000 0.515 246 R N 3.817 124.562 120.500 0.408 0.000 2.368 246 R HA 0.404 4.717 4.340 -0.045 0.000 0.302 246 R C -2.084 174.378 176.300 0.271 0.000 1.002 246 R CA -1.516 54.711 56.100 0.212 0.000 0.929 246 R CB 1.414 31.855 30.300 0.235 0.000 1.073 246 R HN 0.160 nan 8.270 nan 0.000 0.464 247 P HA 0.039 nan 4.420 nan 0.000 0.272 247 P C -0.942 176.408 177.300 0.084 0.000 1.240 247 P CA -0.248 62.988 63.100 0.226 0.000 0.791 247 P CB 0.630 32.407 31.700 0.128 0.000 0.978 248 A N 2.358 125.210 122.820 0.053 0.000 2.511 248 A HA 0.117 4.410 4.320 -0.045 0.000 0.242 248 A C 0.492 178.059 177.584 -0.030 0.000 1.069 248 A CA 0.174 52.195 52.037 -0.027 0.000 0.763 248 A CB -0.391 18.586 19.000 -0.039 0.000 1.001 248 A HN 0.448 nan 8.150 nan 0.000 0.498 249 Q N 0.888 120.661 119.800 -0.046 0.000 2.241 249 Q HA 0.476 4.789 4.340 -0.045 0.000 0.262 249 Q C -2.492 173.487 176.000 -0.035 0.000 1.014 249 Q CA -2.091 53.695 55.803 -0.027 0.000 0.885 249 Q CB 0.325 29.061 28.738 -0.002 0.000 1.311 249 Q HN 0.488 nan 8.270 nan 0.000 0.461 250 P HA -0.017 nan 4.420 nan 0.000 0.265 250 P C 0.459 177.746 177.300 -0.021 0.000 1.193 250 P CA -0.101 62.985 63.100 -0.024 0.000 0.765 250 P CB 0.492 32.184 31.700 -0.015 0.000 0.823 251 L N 3.620 124.821 121.223 -0.037 0.000 2.156 251 L HA -0.063 4.250 4.340 -0.045 0.000 0.208 251 L C 1.204 178.076 176.870 0.003 0.000 1.095 251 L CA 1.492 56.310 54.840 -0.037 0.000 0.770 251 L CB -0.806 41.213 42.059 -0.066 0.000 0.914 251 L HN 0.416 nan 8.230 nan 0.000 0.439 252 K N -0.853 119.549 120.400 0.002 0.000 1.779 252 K HA -0.383 3.910 4.320 -0.045 0.000 0.128 252 K C 0.712 177.324 176.600 0.021 0.000 1.288 252 K CA 1.848 58.144 56.287 0.014 0.000 0.398 252 K CB -1.305 31.210 32.500 0.024 0.000 0.609 252 K HN 0.379 nan 8.250 nan 0.000 0.874 253 N N 2.473 121.192 118.700 0.032 0.000 2.843 253 N HA 0.034 4.747 4.740 -0.045 0.000 0.284 253 N C -0.956 174.584 175.510 0.049 0.000 1.274 253 N CA 0.217 53.288 53.050 0.035 0.000 1.045 253 N CB 0.042 38.549 38.487 0.034 0.000 1.370 253 N HN 0.176 nan 8.380 nan 0.000 0.525 254 R N 0.193 120.724 120.500 0.052 0.000 2.795 254 R HA 0.291 4.604 4.340 -0.045 0.000 0.275 254 R C -0.986 175.350 176.300 0.061 0.000 0.981 254 R CA -0.699 55.449 56.100 0.079 0.000 0.917 254 R CB 2.180 32.556 30.300 0.126 0.000 1.202 254 R HN 0.228 nan 8.270 nan 0.000 0.469 255 Q N 2.181 122.030 119.800 0.082 0.000 2.353 255 Q HA 0.453 4.766 4.340 -0.045 0.000 0.268 255 Q C -1.165 174.898 176.000 0.105 0.000 1.045 255 Q CA -0.619 55.224 55.803 0.067 0.000 0.811 255 Q CB 1.627 30.399 28.738 0.058 0.000 1.305 255 Q HN 0.532 nan 8.270 nan 0.000 0.447 256 I N 3.613 124.229 120.570 0.076 0.000 2.353 256 I HA 0.319 4.462 4.170 -0.045 0.000 0.293 256 I C -0.276 175.927 176.117 0.144 0.000 0.992 256 I CA -0.463 60.914 61.300 0.129 0.000 1.268 256 I CB 1.257 39.267 38.000 0.016 0.000 1.387 256 I HN 0.445 nan 8.210 nan 0.000 0.478 257 K N 4.958 125.472 120.400 0.191 0.000 2.164 257 K HA 0.788 5.081 4.320 -0.045 0.000 0.258 257 K C -0.748 175.938 176.600 0.143 0.000 0.951 257 K CA -0.668 55.691 56.287 0.120 0.000 0.844 257 K CB 2.213 34.760 32.500 0.078 0.000 1.099 257 K HN 0.668 nan 8.250 nan 0.000 0.435 258 A N 0.697 123.506 122.820 -0.018 0.000 2.337 258 A HA 0.303 4.596 4.320 -0.045 0.000 0.329 258 A C 0.597 177.965 177.584 -0.360 0.000 1.146 258 A CA -0.667 51.206 52.037 -0.273 0.000 0.800 258 A CB 1.083 19.724 19.000 -0.598 0.000 1.220 258 A HN 0.770 nan 8.150 nan 0.000 0.472 259 S N 0.580 115.972 115.700 -0.512 0.000 2.603 259 S HA 0.331 4.774 4.470 -0.045 0.000 0.220 259 S C 0.195 174.809 174.600 0.023 0.000 0.967 259 S CA 0.438 58.397 58.200 -0.402 0.000 0.920 259 S CB -0.892 61.746 63.200 -0.936 0.000 0.773 259 S HN 1.174 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.943 119.950 -0.011 0.000 2.286 260 F HA 0.000 4.500 4.527 -0.045 0.000 0.279 260 F CA 0.000 57.943 58.000 -0.096 0.000 1.383 260 F CB 0.000 38.874 39.000 -0.209 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574