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 3f4x_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 0.000 175.359 175.328 0.052 0.000 0.993 4 H CA 0.000 56.070 56.048 0.036 0.000 1.023 4 H CB 0.000 29.774 29.762 0.020 0.000 1.292 5 W N 1.815 123.301 121.300 0.311 0.000 2.170 5 W HA 0.518 5.168 4.660 -0.017 0.000 0.336 5 W C -0.438 176.139 176.519 0.098 0.000 1.283 5 W CA 0.312 57.739 57.345 0.137 0.000 1.224 5 W CB -0.121 29.264 29.460 -0.125 0.000 1.132 5 W HN 0.680 nan 8.180 nan 0.000 0.571 6 G N 1.558 110.521 108.800 0.272 0.000 2.793 6 G HA2 0.415 4.339 3.960 -0.059 0.000 0.248 6 G HA3 0.415 4.339 3.960 -0.059 0.000 0.248 6 G C -1.578 173.273 174.900 -0.082 0.000 1.198 6 G CA -0.633 44.420 45.100 -0.079 0.000 0.865 6 G HN 0.494 nan 8.290 nan 0.000 0.534 7 Y N 0.403 120.701 120.300 -0.003 0.000 2.563 7 Y HA 0.409 4.916 4.550 -0.072 0.000 0.250 7 Y C 1.694 177.535 175.900 -0.099 0.000 1.126 7 Y CA -0.193 57.895 58.100 -0.020 0.000 1.231 7 Y CB 1.025 39.460 38.460 -0.043 0.000 1.288 7 Y HN 0.657 nan 8.280 nan 0.000 0.537 8 G N 0.314 109.118 108.800 0.008 0.000 2.651 8 G HA2 0.030 3.954 3.960 -0.059 0.000 0.260 8 G HA3 0.030 3.954 3.960 -0.059 0.000 0.260 8 G C 1.051 175.935 174.900 -0.027 0.000 1.216 8 G CA -0.288 44.813 45.100 0.002 0.000 0.913 8 G HN 0.002 nan 8.290 nan 0.000 0.535 9 K N -0.678 119.680 120.400 -0.070 0.000 2.113 9 K HA -0.165 4.120 4.320 -0.059 0.000 0.208 9 K C 1.870 178.305 176.600 -0.275 0.000 1.047 9 K CA 1.725 57.886 56.287 -0.211 0.000 0.928 9 K CB -0.151 32.135 32.500 -0.357 0.000 0.716 9 K HN 0.683 nan 8.250 nan 0.000 0.446 10 H N -1.326 117.713 119.070 -0.052 0.000 2.648 10 H HA 0.059 4.579 4.556 -0.061 0.000 0.265 10 H C 0.693 175.658 175.328 -0.605 0.000 0.961 10 H CA 0.677 56.560 56.048 -0.274 0.000 1.185 10 H CB 0.363 30.029 29.762 -0.160 0.000 1.449 10 H HN 0.323 nan 8.280 nan 0.000 0.523 11 N N -0.428 118.165 118.700 -0.179 0.000 2.184 11 N HA 0.110 4.815 4.740 -0.059 0.000 0.234 11 N C 0.651 176.281 175.510 0.200 0.000 1.282 11 N CA 0.183 53.209 53.050 -0.041 0.000 0.877 11 N CB 0.070 38.578 38.487 0.034 0.000 1.184 11 N HN 0.147 nan 8.380 nan 0.000 0.510 12 G N 1.204 110.066 108.800 0.102 0.000 2.535 12 G HA2 0.324 4.249 3.960 -0.059 0.000 0.282 12 G HA3 0.324 4.249 3.960 -0.059 0.000 0.282 12 G C -1.489 173.009 174.900 -0.669 0.000 1.350 12 G CA -1.219 43.813 45.100 -0.113 0.000 1.039 12 G HN -0.100 nan 8.290 nan 0.000 0.509 13 P HA -0.158 nan 4.420 nan 0.000 0.218 13 P C 1.366 178.191 177.300 -0.792 0.000 1.154 13 P CA 1.668 63.795 63.100 -1.621 0.000 0.872 13 P CB 0.208 31.336 31.700 -0.952 0.000 0.790 14 E N -1.989 117.952 120.200 -0.431 0.000 2.394 14 E HA -0.060 4.255 4.350 -0.059 0.000 0.191 14 E C 0.798 177.309 176.600 -0.149 0.000 1.044 14 E CA 0.241 56.508 56.400 -0.222 0.000 0.939 14 E CB -0.837 28.750 29.700 -0.189 0.000 1.089 14 E HN 0.446 nan 8.360 nan 0.000 0.456 15 H N -0.806 118.230 119.070 -0.057 0.000 2.582 15 H HA 0.049 4.570 4.556 -0.057 0.000 0.269 15 H C 0.785 176.193 175.328 0.133 0.000 0.962 15 H CA 0.246 56.319 56.048 0.041 0.000 1.230 15 H CB 0.150 29.948 29.762 0.060 0.000 1.445 15 H HN 0.241 nan 8.280 nan 0.000 0.528 16 W N 1.992 123.382 121.300 0.150 0.000 2.350 16 W HA -0.158 4.467 4.660 -0.058 0.000 0.289 16 W C 2.440 179.032 176.519 0.122 0.000 1.215 16 W CA 1.426 58.857 57.345 0.144 0.000 1.236 16 W CB -1.294 28.210 29.460 0.073 0.000 1.130 16 W HN 0.581 nan 8.180 nan 0.000 0.541 17 H N -0.710 118.532 119.070 0.286 0.000 2.457 17 H HA -0.072 4.449 4.556 -0.058 0.000 0.297 17 H C 1.836 177.226 175.328 0.102 0.000 1.092 17 H CA 1.930 58.081 56.048 0.171 0.000 1.309 17 H CB -0.655 29.160 29.762 0.088 0.000 1.382 17 H HN 0.044 nan 8.280 nan 0.000 0.535 18 K N 0.104 120.223 120.400 -0.467 0.000 2.025 18 K HA -0.108 4.177 4.320 -0.059 0.000 0.207 18 K C 1.398 177.862 176.600 -0.227 0.000 1.049 18 K CA 1.491 57.576 56.287 -0.337 0.000 0.933 18 K CB 0.097 32.402 32.500 -0.325 0.000 0.714 18 K HN 0.332 nan 8.250 nan 0.000 0.438 19 D N -0.630 119.598 120.400 -0.285 0.000 2.289 19 D HA 0.003 4.608 4.640 -0.059 0.000 0.207 19 D C -0.260 175.499 176.300 -0.902 0.000 0.966 19 D CA 0.813 54.434 54.000 -0.632 0.000 0.868 19 D CB 0.344 40.620 40.800 -0.873 0.000 0.943 19 D HN 0.037 nan 8.370 nan 0.000 0.514 20 F N 0.379 120.320 119.950 -0.015 0.000 2.660 20 F HA 0.281 4.771 4.527 -0.061 0.000 0.352 20 F C -1.676 174.151 175.800 0.044 0.000 1.257 20 F CA -2.079 55.915 58.000 -0.010 0.000 1.200 20 F CB 1.738 40.696 39.000 -0.069 0.000 1.473 20 F HN -0.228 nan 8.300 nan 0.000 0.561 21 P HA -0.225 nan 4.420 nan 0.000 0.217 21 P C 1.952 179.335 177.300 0.140 0.000 1.148 21 P CA 1.228 64.408 63.100 0.133 0.000 0.828 21 P CB 0.594 32.339 31.700 0.074 0.000 0.783 22 I N -0.027 120.625 120.570 0.136 0.000 2.800 22 I HA -0.169 3.966 4.170 -0.059 0.000 0.266 22 I C 2.109 178.299 176.117 0.121 0.000 1.249 22 I CA 0.598 61.964 61.300 0.110 0.000 1.458 22 I CB -0.837 37.218 38.000 0.091 0.000 1.093 22 I HN -0.140 nan 8.210 nan 0.000 0.466 23 A N -0.224 122.698 122.820 0.170 0.000 2.076 23 A HA -0.207 4.078 4.320 -0.059 0.000 0.220 23 A C 2.014 179.669 177.584 0.119 0.000 1.160 23 A CA 1.498 53.642 52.037 0.180 0.000 0.653 23 A CB -0.438 18.732 19.000 0.282 0.000 0.801 23 A HN 0.494 nan 8.150 nan 0.000 0.455 24 K N -0.221 120.235 120.400 0.094 0.000 2.593 24 K HA 0.262 4.547 4.320 -0.059 0.000 0.208 24 K C 0.838 177.464 176.600 0.042 0.000 1.051 24 K CA 0.068 56.379 56.287 0.040 0.000 1.111 24 K CB 0.666 33.167 32.500 0.001 0.000 0.849 24 K HN 0.383 nan 8.250 nan 0.000 0.479 25 G N 0.658 109.494 108.800 0.060 0.000 2.553 25 G HA2 -0.006 3.918 3.960 -0.059 0.000 0.278 25 G HA3 -0.006 3.918 3.960 -0.059 0.000 0.278 25 G C 0.504 175.436 174.900 0.054 0.000 1.349 25 G CA -0.327 44.807 45.100 0.057 0.000 1.037 25 G HN 0.083 nan 8.290 nan 0.000 0.508 26 E N -0.621 119.612 120.200 0.056 0.000 2.442 26 E HA -0.004 4.311 4.350 -0.059 0.000 0.195 26 E C 1.282 177.929 176.600 0.079 0.000 1.030 26 E CA 0.294 56.727 56.400 0.056 0.000 0.869 26 E CB 0.313 30.042 29.700 0.049 0.000 0.857 26 E HN 0.634 nan 8.360 nan 0.000 0.505 27 R N 0.387 120.946 120.500 0.099 0.000 2.647 27 R HA 0.261 4.566 4.340 -0.059 0.000 0.295 27 R C -0.171 176.235 176.300 0.176 0.000 1.267 27 R CA -0.413 55.775 56.100 0.147 0.000 1.386 27 R CB 0.322 30.710 30.300 0.146 0.000 1.309 27 R HN -0.240 nan 8.270 nan 0.000 0.692 28 Q N 0.882 120.770 119.800 0.147 0.000 2.260 28 Q HA 0.406 4.711 4.340 -0.059 0.000 0.242 28 Q C -0.467 175.634 176.000 0.169 0.000 0.932 28 Q CA -0.162 55.729 55.803 0.147 0.000 0.891 28 Q CB 2.117 30.914 28.738 0.099 0.000 1.222 28 Q HN 0.365 nan 8.270 nan 0.000 0.453 29 S N 2.012 117.805 115.700 0.156 0.000 2.568 29 S HA 0.643 5.077 4.470 -0.059 0.000 0.293 29 S C -2.369 172.208 174.600 -0.037 0.000 1.089 29 S CA -1.132 57.100 58.200 0.055 0.000 0.945 29 S CB 2.102 65.350 63.200 0.080 0.000 1.077 29 S HN 0.440 nan 8.310 nan 0.000 0.485 30 P HA 0.459 nan 4.420 nan 0.000 0.279 30 P C -0.866 176.239 177.300 -0.326 0.000 1.282 30 P CA -0.419 62.303 63.100 -0.630 0.000 0.788 30 P CB 0.555 31.721 31.700 -0.890 0.000 1.139 31 V N -4.040 115.680 119.914 -0.323 0.000 3.102 31 V HA 0.555 4.640 4.120 -0.059 0.000 0.312 31 V C -0.728 175.293 176.094 -0.122 0.000 1.135 31 V CA -1.107 61.065 62.300 -0.213 0.000 1.022 31 V CB 1.480 33.083 31.823 -0.366 0.000 1.056 31 V HN 0.414 nan 8.190 nan 0.000 0.436 32 D N 0.897 121.225 120.400 -0.121 0.000 2.350 32 D HA 0.415 5.019 4.640 -0.059 0.000 0.249 32 D C -0.344 175.853 176.300 -0.172 0.000 1.119 32 D CA -0.047 53.891 54.000 -0.104 0.000 0.886 32 D CB 0.852 41.597 40.800 -0.092 0.000 1.195 32 D HN 0.638 nan 8.370 nan 0.000 0.437 33 I N 3.618 124.060 120.570 -0.214 0.000 2.291 33 I HA 0.115 4.250 4.170 -0.059 0.000 0.290 33 I C 0.223 176.122 176.117 -0.365 0.000 1.050 33 I CA -0.420 60.644 61.300 -0.394 0.000 1.245 33 I CB 0.872 38.451 38.000 -0.703 0.000 1.405 33 I HN 0.360 nan 8.210 nan 0.000 0.478 34 D N 5.771 126.018 120.400 -0.255 0.000 2.393 34 D HA 0.022 4.627 4.640 -0.059 0.000 0.232 34 D C 1.397 177.601 176.300 -0.160 0.000 1.192 34 D CA -0.093 53.813 54.000 -0.156 0.000 0.882 34 D CB 1.292 42.047 40.800 -0.075 0.000 1.038 34 D HN 0.666 nan 8.370 nan 0.000 0.499 35 T N 1.414 115.859 114.554 -0.182 0.000 2.881 35 T HA -0.191 4.123 4.350 -0.059 0.000 0.270 35 T C 1.470 176.094 174.700 -0.126 0.000 1.068 35 T CA 1.001 63.020 62.100 -0.136 0.000 1.131 35 T CB -0.179 68.630 68.868 -0.098 0.000 0.871 35 T HN 0.497 nan 8.240 nan 0.000 0.479 36 H N 0.540 119.628 119.070 0.031 0.000 2.548 36 H HA 0.178 4.699 4.556 -0.059 0.000 0.268 36 H C 1.893 177.230 175.328 0.015 0.000 0.975 36 H CA 1.299 57.366 56.048 0.032 0.000 1.195 36 H CB 0.065 29.839 29.762 0.020 0.000 1.397 36 H HN 0.464 nan 8.280 nan 0.000 0.572 37 T N 0.036 114.638 114.554 0.080 0.000 3.040 37 T HA 0.217 4.532 4.350 -0.059 0.000 0.252 37 T C 1.166 175.880 174.700 0.023 0.000 1.064 37 T CA 0.250 62.373 62.100 0.039 0.000 1.110 37 T CB 0.119 68.992 68.868 0.008 0.000 0.921 37 T HN 0.296 nan 8.240 nan 0.000 0.480 38 A N 2.099 124.927 122.820 0.013 0.000 2.511 38 A HA 0.380 4.665 4.320 -0.059 0.000 0.242 38 A C 0.251 177.862 177.584 0.045 0.000 1.069 38 A CA 0.061 52.123 52.037 0.043 0.000 0.763 38 A CB 0.079 19.140 19.000 0.100 0.000 1.001 38 A HN 0.288 nan 8.150 nan 0.000 0.498 39 K N 2.301 122.721 120.400 0.032 0.000 2.206 39 K HA 0.313 4.598 4.320 -0.059 0.000 0.264 39 K C -0.853 175.735 176.600 -0.019 0.000 0.967 39 K CA -0.598 55.699 56.287 0.016 0.000 0.844 39 K CB 0.829 33.336 32.500 0.013 0.000 1.099 39 K HN 0.718 nan 8.250 nan 0.000 0.441 40 Y N 3.156 123.373 120.300 -0.138 0.000 2.717 40 Y HA -0.071 4.444 4.550 -0.059 0.000 0.330 40 Y C -0.299 175.540 175.900 -0.102 0.000 1.217 40 Y CA 0.487 58.479 58.100 -0.180 0.000 1.506 40 Y CB 0.578 38.935 38.460 -0.172 0.000 1.268 40 Y HN 0.526 nan 8.280 nan 0.000 0.561 41 D N 8.318 128.170 120.400 -0.913 0.000 2.453 41 D HA 0.283 4.888 4.640 -0.059 0.000 0.238 41 D C -2.160 173.601 176.300 -0.898 0.000 1.088 41 D CA -2.466 51.128 54.000 -0.676 0.000 0.854 41 D CB 1.923 42.538 40.800 -0.309 0.000 1.076 41 D HN 0.352 nan 8.370 nan 0.000 0.533 42 P HA -0.084 nan 4.420 nan 0.000 0.221 42 P C 1.190 178.389 177.300 -0.168 0.000 1.150 42 P CA 0.742 63.636 63.100 -0.344 0.000 0.800 42 P CB 0.221 31.862 31.700 -0.099 0.000 0.787 43 S N -1.727 113.881 115.700 -0.152 0.000 2.561 43 S HA 0.006 4.441 4.470 -0.059 0.000 0.225 43 S C 0.760 175.326 174.600 -0.056 0.000 0.977 43 S CA 0.115 58.269 58.200 -0.076 0.000 0.926 43 S CB -0.997 62.169 63.200 -0.056 0.000 0.769 43 S HN -0.098 nan 8.310 nan 0.000 0.533 44 L N 2.828 124.002 121.223 -0.082 0.000 2.410 44 L HA 0.380 4.685 4.340 -0.059 0.000 0.273 44 L C 0.421 177.296 176.870 0.009 0.000 1.144 44 L CA 0.361 55.189 54.840 -0.019 0.000 0.863 44 L CB 0.231 42.276 42.059 -0.022 0.000 1.140 44 L HN 0.163 nan 8.230 nan 0.000 0.463 45 K N 4.686 125.102 120.400 0.026 0.000 2.138 45 K HA 0.323 4.607 4.320 -0.059 0.000 0.251 45 K C -2.153 174.477 176.600 0.050 0.000 1.015 45 K CA -1.382 54.920 56.287 0.025 0.000 0.917 45 K CB 0.069 32.574 32.500 0.008 0.000 1.021 45 K HN 0.363 nan 8.250 nan 0.000 0.485 46 P HA -0.054 nan 4.420 nan 0.000 0.267 46 P C -0.746 176.571 177.300 0.029 0.000 1.200 46 P CA -0.053 63.075 63.100 0.046 0.000 0.772 46 P CB 0.448 32.158 31.700 0.017 0.000 0.855 47 L N 2.228 123.482 121.223 0.052 0.000 2.349 47 L HA 0.257 4.562 4.340 -0.059 0.000 0.275 47 L C 0.245 177.060 176.870 -0.092 0.000 1.115 47 L CA 0.139 54.951 54.840 -0.047 0.000 0.820 47 L CB 0.776 42.801 42.059 -0.056 0.000 1.135 47 L HN 0.352 nan 8.230 nan 0.000 0.445 48 S N 4.177 119.790 115.700 -0.144 0.000 2.669 48 S HA 0.442 4.876 4.470 -0.059 0.000 0.315 48 S C -0.779 173.682 174.600 -0.233 0.000 1.106 48 S CA -0.607 57.501 58.200 -0.153 0.000 1.107 48 S CB 0.838 63.969 63.200 -0.114 0.000 0.990 48 S HN 0.354 nan 8.310 nan 0.000 0.471 49 V N 5.159 124.902 119.914 -0.286 0.000 2.311 49 V HA 0.434 4.518 4.120 -0.059 0.000 0.275 49 V C -0.046 175.781 176.094 -0.444 0.000 1.022 49 V CA -0.542 61.471 62.300 -0.479 0.000 0.830 49 V CB 1.104 32.587 31.823 -0.566 0.000 1.012 49 V HN 0.854 nan 8.190 nan 0.000 0.452 50 S N 4.830 120.315 115.700 -0.359 0.000 2.505 50 S HA 0.459 4.894 4.470 -0.059 0.000 0.280 50 S C 0.048 174.664 174.600 0.028 0.000 1.197 50 S CA -0.422 57.685 58.200 -0.154 0.000 1.138 50 S CB 0.042 63.198 63.200 -0.074 0.000 1.010 50 S HN 0.744 nan 8.310 nan 0.000 0.480 51 Y N 1.064 121.340 120.300 -0.041 0.000 2.636 51 Y HA 0.037 4.553 4.550 -0.056 0.000 0.260 51 Y C 1.746 177.633 175.900 -0.020 0.000 1.177 51 Y CA -0.713 57.364 58.100 -0.039 0.000 1.209 51 Y CB 0.372 38.801 38.460 -0.051 0.000 1.166 51 Y HN 0.551 nan 8.280 nan 0.000 0.531 52 D N 0.377 120.847 120.400 0.117 0.000 2.144 52 D HA -0.240 4.365 4.640 -0.059 0.000 0.199 52 D C 1.421 177.760 176.300 0.065 0.000 0.984 52 D CA 1.251 55.291 54.000 0.067 0.000 0.834 52 D CB -0.087 40.732 40.800 0.032 0.000 0.955 52 D HN 0.279 nan 8.370 nan 0.000 0.465 53 Q N -0.057 119.787 119.800 0.073 0.000 2.246 53 Q HA 0.406 4.711 4.340 -0.059 0.000 0.202 53 Q C -0.219 175.836 176.000 0.092 0.000 0.883 53 Q CA -0.121 55.723 55.803 0.067 0.000 0.952 53 Q CB 0.464 29.234 28.738 0.053 0.000 1.078 53 Q HN 0.373 nan 8.270 nan 0.000 0.493 54 A N 0.222 123.108 122.820 0.111 0.000 2.567 54 A HA 0.152 4.437 4.320 -0.059 0.000 0.240 54 A C -0.098 177.637 177.584 0.251 0.000 1.053 54 A CA 0.509 52.641 52.037 0.158 0.000 0.755 54 A CB 0.191 19.248 19.000 0.096 0.000 0.978 54 A HN 0.215 nan 8.150 nan 0.000 0.507 55 T N 2.998 117.751 114.554 0.331 0.000 3.154 55 T HA 0.402 4.716 4.350 -0.059 0.000 0.381 55 T C 0.400 175.229 174.700 0.214 0.000 1.368 55 T CA 0.074 62.313 62.100 0.231 0.000 1.155 55 T CB 0.075 69.030 68.868 0.146 0.000 1.120 55 T HN 0.944 nan 8.240 nan 0.000 0.570 56 S N 2.937 118.652 115.700 0.025 0.000 2.585 56 S HA 0.504 4.939 4.470 -0.059 0.000 0.273 56 S C 0.825 175.308 174.600 -0.195 0.000 1.339 56 S CA -0.719 57.214 58.200 -0.445 0.000 1.028 56 S CB 0.841 63.761 63.200 -0.467 0.000 0.906 56 S HN 0.562 nan 8.310 nan 0.000 0.528 57 L N 0.359 121.456 121.223 -0.209 0.000 2.678 57 L HA 0.395 4.700 4.340 -0.059 0.000 0.211 57 L C 0.512 177.358 176.870 -0.041 0.000 1.043 57 L CA -0.256 54.534 54.840 -0.084 0.000 0.881 57 L CB 0.077 42.103 42.059 -0.055 0.000 1.361 57 L HN 0.829 nan 8.230 nan 0.000 0.484 58 R N -0.425 120.040 120.500 -0.059 0.000 2.716 58 R HA 0.587 4.892 4.340 -0.059 0.000 0.271 58 R C -1.416 174.829 176.300 -0.093 0.000 1.028 58 R CA -0.580 55.511 56.100 -0.015 0.000 0.883 58 R CB 1.752 32.031 30.300 -0.035 0.000 1.250 58 R HN -0.020 nan 8.270 nan 0.000 0.465 59 I N 1.601 122.084 120.570 -0.146 0.000 2.474 59 I HA 0.587 4.722 4.170 -0.059 0.000 0.294 59 I C -1.565 174.440 176.117 -0.186 0.000 1.005 59 I CA -1.495 59.624 61.300 -0.302 0.000 1.113 59 I CB 1.784 39.364 38.000 -0.700 0.000 1.289 59 I HN 0.690 nan 8.210 nan 0.000 0.436 60 L N 8.047 129.195 121.223 -0.124 0.000 2.409 60 L HA 0.507 4.812 4.340 -0.059 0.000 0.272 60 L C -1.138 175.729 176.870 -0.005 0.000 0.980 60 L CA -0.317 54.483 54.840 -0.068 0.000 0.826 60 L CB 1.631 43.657 42.059 -0.056 0.000 1.268 60 L HN 0.586 nan 8.230 nan 0.000 0.407 61 N N 3.012 121.705 118.700 -0.012 0.000 2.406 61 N HA 0.138 4.842 4.740 -0.059 0.000 0.251 61 N C -0.105 175.408 175.510 0.004 0.000 1.069 61 N CA -0.084 52.985 53.050 0.031 0.000 0.947 61 N CB 0.618 39.105 38.487 0.001 0.000 1.111 61 N HN 0.769 nan 8.380 nan 0.000 0.497 62 N N 3.045 121.758 118.700 0.022 0.000 2.235 62 N HA 0.151 4.856 4.740 -0.059 0.000 0.209 62 N C 0.974 176.402 175.510 -0.136 0.000 1.122 62 N CA 0.241 53.284 53.050 -0.012 0.000 0.845 62 N CB -0.027 38.490 38.487 0.051 0.000 1.004 62 N HN 0.624 nan 8.380 nan 0.000 0.499 63 G N -0.216 108.498 108.800 -0.143 0.000 2.179 63 G HA2 -0.314 3.611 3.960 -0.059 0.000 0.260 63 G HA3 -0.314 3.611 3.960 -0.059 0.000 0.260 63 G C 0.604 175.277 174.900 -0.379 0.000 0.977 63 G CA 0.697 45.623 45.100 -0.290 0.000 0.641 63 G HN 0.571 nan 8.290 nan 0.000 0.533 64 H N -0.864 118.288 119.070 0.136 0.000 2.545 64 H HA 0.634 5.189 4.556 -0.002 0.000 0.251 64 H C 1.361 176.859 175.328 0.282 0.000 0.934 64 H CA 1.224 57.425 56.048 0.253 0.000 1.116 64 H CB 0.569 30.402 29.762 0.119 0.000 1.439 64 H HN 0.980 nan 8.280 nan 0.000 0.445 65 A N 0.938 123.913 122.820 0.258 0.000 2.593 65 A HA 0.534 4.818 4.320 -0.059 0.000 0.304 65 A C -1.736 175.967 177.584 0.198 0.000 1.233 65 A CA -0.660 51.470 52.037 0.155 0.000 0.661 65 A CB 0.523 19.529 19.000 0.010 0.000 1.338 65 A HN 0.121 nan 8.150 nan 0.000 0.495 66 F N -0.039 120.005 119.950 0.156 0.000 2.495 66 F HA 0.718 5.196 4.527 -0.081 0.000 0.327 66 F C -0.569 175.229 175.800 -0.003 0.000 1.103 66 F CA -0.916 57.089 58.000 0.008 0.000 0.949 66 F CB 1.151 40.087 39.000 -0.106 0.000 1.142 66 F HN 0.461 nan 8.300 nan 0.000 0.457 67 N N 2.224 120.954 118.700 0.050 0.000 2.408 67 N HA 0.498 5.203 4.740 -0.059 0.000 0.280 67 N C -1.491 173.902 175.510 -0.196 0.000 1.002 67 N CA -0.920 52.084 53.050 -0.076 0.000 0.907 67 N CB 2.389 40.836 38.487 -0.067 0.000 1.161 67 N HN 0.441 nan 8.380 nan 0.000 0.488 68 V N 2.721 122.353 119.914 -0.471 0.000 2.368 68 V HA 0.140 4.225 4.120 -0.059 0.000 0.266 68 V C 0.054 175.900 176.094 -0.414 0.000 1.045 68 V CA -0.341 61.589 62.300 -0.616 0.000 0.899 68 V CB 0.554 31.687 31.823 -1.150 0.000 1.006 68 V HN 0.658 nan 8.190 nan 0.000 0.470 69 E N 4.162 124.175 120.200 -0.311 0.000 2.242 69 E HA 0.642 4.957 4.350 -0.059 0.000 0.275 69 E C -1.271 175.145 176.600 -0.307 0.000 1.002 69 E CA -0.349 55.960 56.400 -0.152 0.000 0.841 69 E CB 1.608 31.249 29.700 -0.100 0.000 1.109 69 E HN 0.499 nan 8.360 nan 0.000 0.394 70 F N 0.431 120.382 119.950 0.002 0.000 2.577 70 F HA 0.187 4.679 4.527 -0.058 0.000 0.318 70 F C 0.101 175.931 175.800 0.050 0.000 1.065 70 F CA -1.083 56.939 58.000 0.037 0.000 0.929 70 F CB 1.459 40.478 39.000 0.032 0.000 1.237 70 F HN 0.293 nan 8.300 nan 0.000 0.468 71 D N 1.748 122.285 120.400 0.228 0.000 2.339 71 D HA 0.088 4.693 4.640 -0.059 0.000 0.256 71 D C -0.073 176.347 176.300 0.200 0.000 1.214 71 D CA -0.008 54.094 54.000 0.170 0.000 0.877 71 D CB 0.638 41.510 40.800 0.121 0.000 1.111 71 D HN 0.577 nan 8.370 nan 0.000 0.478 72 D N 0.842 121.377 120.400 0.225 0.000 2.538 72 D HA -0.057 4.548 4.640 -0.059 0.000 0.231 72 D C 0.782 177.257 176.300 0.292 0.000 1.229 72 D CA -0.218 53.946 54.000 0.272 0.000 0.828 72 D CB -0.381 40.697 40.800 0.463 0.000 1.035 72 D HN 0.174 nan 8.370 nan 0.000 0.495 73 S N -1.136 114.686 115.700 0.203 0.000 2.650 73 S HA 0.108 4.543 4.470 -0.059 0.000 0.219 73 S C 0.555 175.233 174.600 0.130 0.000 0.960 73 S CA -0.149 58.155 58.200 0.174 0.000 0.925 73 S CB -0.109 63.164 63.200 0.122 0.000 0.775 73 S HN 0.274 nan 8.310 nan 0.000 0.525 74 Q N -0.004 119.859 119.800 0.105 0.000 2.522 74 Q HA 0.306 4.611 4.340 -0.059 0.000 0.285 74 Q C -2.047 173.968 176.000 0.025 0.000 0.982 74 Q CA -0.853 54.985 55.803 0.060 0.000 0.805 74 Q CB 1.284 30.054 28.738 0.052 0.000 1.457 74 Q HN 0.061 nan 8.270 nan 0.000 0.394 75 D N 1.882 122.278 120.400 -0.006 0.000 2.367 75 D HA 0.080 4.685 4.640 -0.059 0.000 0.255 75 D C 0.058 176.356 176.300 -0.002 0.000 1.300 75 D CA 0.668 54.648 54.000 -0.034 0.000 0.959 75 D CB 0.614 41.386 40.800 -0.047 0.000 1.064 75 D HN 0.351 nan 8.370 nan 0.000 0.509 76 K N 0.566 120.973 120.400 0.012 0.000 2.493 76 K HA 0.297 4.581 4.320 -0.059 0.000 0.201 76 K C 0.134 176.769 176.600 0.058 0.000 1.355 76 K CA -0.074 56.237 56.287 0.040 0.000 0.953 76 K CB 1.100 33.638 32.500 0.063 0.000 1.316 76 K HN 0.209 nan 8.250 nan 0.000 0.522 77 A N 2.039 124.891 122.820 0.054 0.000 2.466 77 A HA 0.513 4.798 4.320 -0.059 0.000 0.291 77 A C -0.734 176.944 177.584 0.157 0.000 1.234 77 A CA -0.621 51.492 52.037 0.126 0.000 0.752 77 A CB 0.663 19.634 19.000 -0.049 0.000 1.153 77 A HN 0.011 nan 8.150 nan 0.000 0.458 78 V N 0.661 120.667 119.914 0.154 0.000 2.735 78 V HA 0.772 4.857 4.120 -0.059 0.000 0.310 78 V C -0.632 175.451 176.094 -0.019 0.000 1.061 78 V CA -0.950 61.391 62.300 0.068 0.000 0.913 78 V CB 1.790 33.601 31.823 -0.020 0.000 1.005 78 V HN 0.716 nan 8.190 nan 0.000 0.428 79 L N 4.350 125.509 121.223 -0.105 0.000 2.307 79 L HA 0.757 5.062 4.340 -0.059 0.000 0.284 79 L C -0.192 176.575 176.870 -0.172 0.000 1.023 79 L CA -0.427 54.233 54.840 -0.301 0.000 0.810 79 L CB 1.689 43.336 42.059 -0.686 0.000 1.231 79 L HN 1.098 nan 8.230 nan 0.000 0.423 80 K N 2.539 122.835 120.400 -0.175 0.000 2.533 80 K HA 0.827 5.112 4.320 -0.059 0.000 0.284 80 K C -0.173 176.349 176.600 -0.130 0.000 1.025 80 K CA -0.261 55.964 56.287 -0.103 0.000 0.900 80 K CB 1.677 34.148 32.500 -0.048 0.000 1.519 80 K HN 0.662 nan 8.250 nan 0.000 0.432 81 G N -0.398 108.351 108.800 -0.085 0.000 2.642 81 G HA2 0.153 4.078 3.960 -0.059 0.000 0.231 81 G HA3 0.153 4.078 3.960 -0.059 0.000 0.231 81 G C 0.605 175.450 174.900 -0.092 0.000 1.338 81 G CA 0.456 45.514 45.100 -0.069 0.000 0.883 81 G HN 1.833 nan 8.290 nan 0.000 0.570 82 G N -0.799 107.981 108.800 -0.033 0.000 2.611 82 G HA2 -0.066 3.858 3.960 -0.059 0.000 0.301 82 G HA3 -0.066 3.858 3.960 -0.059 0.000 0.301 82 G C -0.366 174.542 174.900 0.013 0.000 1.233 82 G CA 1.717 46.833 45.100 0.027 0.000 0.993 82 G HN 1.594 nan 8.290 nan 0.000 0.553 83 P HA 0.261 nan 4.420 nan 0.000 0.249 83 P C 0.639 177.907 177.300 -0.053 0.000 1.229 83 P CA 0.346 63.438 63.100 -0.014 0.000 0.788 83 P CB -0.002 31.699 31.700 0.002 0.000 1.072 84 L N 0.441 121.604 121.223 -0.100 0.000 2.334 84 L HA 0.367 4.671 4.340 -0.059 0.000 0.277 84 L C 0.442 177.327 176.870 0.025 0.000 1.075 84 L CA -0.356 54.435 54.840 -0.081 0.000 0.804 84 L CB 0.674 42.596 42.059 -0.228 0.000 1.174 84 L HN -0.223 nan 8.230 nan 0.000 0.438 85 D N 2.289 122.753 120.400 0.107 0.000 2.256 85 D HA 0.501 5.106 4.640 -0.059 0.000 0.240 85 D C 0.462 176.823 176.300 0.101 0.000 1.062 85 D CA 0.447 54.494 54.000 0.078 0.000 0.832 85 D CB 2.107 42.937 40.800 0.051 0.000 1.135 85 D HN 0.764 nan 8.370 nan 0.000 0.484 86 G N 2.444 111.264 108.800 0.035 0.000 2.542 86 G HA2 -0.194 3.731 3.960 -0.059 0.000 0.235 86 G HA3 -0.194 3.731 3.960 -0.059 0.000 0.235 86 G C -0.480 174.431 174.900 0.017 0.000 1.286 86 G CA -0.541 44.545 45.100 -0.023 0.000 0.904 86 G HN 0.504 nan 8.290 nan 0.000 0.577 87 T N 0.500 114.999 114.554 -0.091 0.000 2.848 87 T HA 0.630 4.945 4.350 -0.059 0.000 0.285 87 T C -1.253 173.324 174.700 -0.206 0.000 0.995 87 T CA -0.112 61.944 62.100 -0.073 0.000 0.970 87 T CB 1.387 70.183 68.868 -0.120 0.000 0.976 87 T HN 0.524 nan 8.240 nan 0.000 0.441 88 Y N 1.617 121.808 120.300 -0.182 0.000 2.350 88 Y HA 0.503 5.017 4.550 -0.060 0.000 0.338 88 Y C 0.739 176.516 175.900 -0.204 0.000 0.961 88 Y CA -1.091 56.898 58.100 -0.185 0.000 1.100 88 Y CB 1.509 39.897 38.460 -0.119 0.000 1.179 88 Y HN 0.281 nan 8.280 nan 0.000 0.454 89 R N 2.703 122.993 120.500 -0.350 0.000 2.312 89 R HA 0.327 4.632 4.340 -0.059 0.000 0.311 89 R C -0.997 175.202 176.300 -0.168 0.000 1.004 89 R CA -1.128 54.745 56.100 -0.378 0.000 0.902 89 R CB 1.190 30.979 30.300 -0.853 0.000 1.073 89 R HN 0.553 nan 8.270 nan 0.000 0.457 90 L N 4.631 125.831 121.223 -0.038 0.000 2.513 90 L HA 0.026 4.331 4.340 -0.059 0.000 0.272 90 L C 0.583 177.392 176.870 -0.102 0.000 1.187 90 L CA 0.947 55.619 54.840 -0.279 0.000 0.895 90 L CB 0.384 42.135 42.059 -0.512 0.000 1.147 90 L HN 0.791 nan 8.230 nan 0.000 0.483 91 I N 2.539 123.110 120.570 0.001 0.000 3.300 91 I HA 0.162 4.296 4.170 -0.059 0.000 0.279 91 I C -0.200 176.028 176.117 0.185 0.000 1.172 91 I CA 0.066 61.470 61.300 0.173 0.000 1.431 91 I CB 0.298 38.444 38.000 0.243 0.000 1.240 91 I HN 0.890 nan 8.210 nan 0.000 0.453 92 Q N 0.281 120.152 119.800 0.119 0.000 2.575 92 Q HA 0.405 4.710 4.340 -0.059 0.000 0.290 92 Q C -1.170 174.954 176.000 0.206 0.000 0.963 92 Q CA -0.797 55.129 55.803 0.205 0.000 0.783 92 Q CB 1.424 30.203 28.738 0.067 0.000 1.467 92 Q HN 0.169 nan 8.270 nan 0.000 0.402 93 F N -1.126 118.945 119.950 0.201 0.000 2.603 93 F HA 0.937 5.434 4.527 -0.050 0.000 0.317 93 F C -0.760 175.045 175.800 0.008 0.000 1.066 93 F CA -0.595 57.424 58.000 0.032 0.000 0.941 93 F CB 1.984 40.955 39.000 -0.049 0.000 1.291 93 F HN 0.887 nan 8.300 nan 0.000 0.472 94 H N -0.703 118.397 119.070 0.049 0.000 2.948 94 H HA 0.591 5.115 4.556 -0.053 0.000 0.315 94 H C -2.330 172.776 175.328 -0.370 0.000 1.360 94 H CA -1.185 54.738 56.048 -0.209 0.000 1.125 94 H CB 1.515 31.177 29.762 -0.166 0.000 1.844 94 H HN 0.675 nan 8.280 nan 0.000 0.529 95 F N -0.104 119.777 119.950 -0.116 0.000 2.611 95 F HA 0.492 4.979 4.527 -0.067 0.000 0.324 95 F C 0.134 175.935 175.800 0.002 0.000 1.061 95 F CA -0.681 57.354 58.000 0.060 0.000 0.954 95 F CB 1.907 41.118 39.000 0.352 0.000 1.301 95 F HN 0.412 nan 8.300 nan 0.000 0.482 96 H N 0.154 119.552 119.070 0.548 0.000 2.600 96 H HA 0.380 4.904 4.556 -0.054 0.000 0.357 96 H C -1.468 174.191 175.328 0.550 0.000 1.106 96 H CA -0.928 55.340 56.048 0.367 0.000 1.193 96 H CB 2.066 32.000 29.762 0.286 0.000 1.594 96 H HN 0.828 nan 8.280 nan 0.000 0.526 97 W N 1.468 123.022 121.300 0.424 0.000 3.042 97 W HA 0.689 5.303 4.660 -0.076 0.000 0.342 97 W C -0.782 175.951 176.519 0.357 0.000 1.240 97 W CA -1.336 56.212 57.345 0.338 0.000 1.166 97 W CB 0.583 30.250 29.460 0.345 0.000 1.469 97 W HN 0.693 nan 8.180 nan 0.000 0.579 98 G N -0.248 108.834 108.800 0.471 0.000 2.705 98 G HA2 0.425 4.350 3.960 -0.059 0.000 0.299 98 G HA3 0.425 4.350 3.960 -0.059 0.000 0.299 98 G C 0.201 175.327 174.900 0.377 0.000 1.315 98 G CA -0.424 44.913 45.100 0.394 0.000 1.045 98 G HN 0.931 nan 8.290 nan 0.000 0.517 99 S N -1.444 114.435 115.700 0.299 0.000 2.528 99 S HA 0.286 4.721 4.470 -0.059 0.000 0.219 99 S C 0.514 175.220 174.600 0.176 0.000 0.985 99 S CA 0.151 58.491 58.200 0.232 0.000 0.914 99 S CB -0.070 63.248 63.200 0.196 0.000 0.776 99 S HN 0.194 nan 8.310 nan 0.000 0.526 100 L N 1.497 122.818 121.223 0.163 0.000 2.393 100 L HA 0.493 4.798 4.340 -0.059 0.000 0.260 100 L C -0.038 176.885 176.870 0.088 0.000 1.002 100 L CA -0.352 54.553 54.840 0.107 0.000 0.818 100 L CB 1.573 43.686 42.059 0.091 0.000 1.369 100 L HN -0.059 nan 8.230 nan 0.000 0.412 101 D N 1.488 121.920 120.400 0.054 0.000 2.218 101 D HA -0.085 4.520 4.640 -0.059 0.000 0.204 101 D C 1.700 178.004 176.300 0.005 0.000 0.976 101 D CA 1.390 55.410 54.000 0.032 0.000 0.853 101 D CB 0.253 41.062 40.800 0.015 0.000 0.939 101 D HN 0.846 nan 8.370 nan 0.000 0.481 102 G N -0.038 108.760 108.800 -0.004 0.000 2.956 102 G HA2 -0.040 3.884 3.960 -0.059 0.000 0.207 102 G HA3 -0.040 3.884 3.960 -0.059 0.000 0.207 102 G C 0.429 175.281 174.900 -0.079 0.000 1.162 102 G CA 0.089 45.163 45.100 -0.043 0.000 0.796 102 G HN 0.384 nan 8.290 nan 0.000 0.527 103 Q N -3.565 116.190 119.800 -0.074 0.000 2.575 103 Q HA 0.584 4.888 4.340 -0.059 0.000 0.290 103 Q C 0.059 175.915 176.000 -0.240 0.000 0.963 103 Q CA -0.495 55.176 55.803 -0.221 0.000 0.783 103 Q CB 1.389 30.051 28.738 -0.127 0.000 1.467 103 Q HN 0.389 nan 8.270 nan 0.000 0.402 104 G N 0.581 108.975 108.800 -0.677 0.000 3.382 104 G HA2 -0.158 3.767 3.960 -0.059 0.000 0.214 104 G HA3 -0.158 3.767 3.960 -0.059 0.000 0.214 104 G C 0.063 174.775 174.900 -0.313 0.000 1.025 104 G CA 0.084 44.918 45.100 -0.443 0.000 0.869 104 G HN 1.158 nan 8.290 nan 0.000 0.458 105 S N 0.543 116.135 115.700 -0.181 0.000 2.593 105 S HA 0.579 5.013 4.470 -0.059 0.000 0.269 105 S C 0.847 175.467 174.600 0.033 0.000 1.334 105 S CA 0.651 58.922 58.200 0.120 0.000 1.015 105 S CB 2.074 65.514 63.200 0.401 0.000 0.912 105 S HN 0.380 nan 8.310 nan 0.000 0.541 106 E N 0.829 121.148 120.200 0.197 0.000 2.065 106 E HA 0.026 4.341 4.350 -0.059 0.000 0.191 106 E C -0.085 176.529 176.600 0.024 0.000 0.960 106 E CA 0.461 56.934 56.400 0.123 0.000 0.824 106 E CB -0.252 29.467 29.700 0.032 0.000 0.793 106 E HN 0.785 nan 8.360 nan 0.000 0.459 107 H N 0.731 119.924 119.070 0.206 0.000 2.771 107 H HA 0.094 4.614 4.556 -0.059 0.000 0.364 107 H C 0.140 175.658 175.328 0.317 0.000 1.133 107 H CA 0.614 56.803 56.048 0.234 0.000 1.423 107 H CB 0.735 30.649 29.762 0.254 0.000 1.425 107 H HN 0.061 nan 8.280 nan 0.000 0.606 108 T N -1.197 113.498 114.554 0.236 0.000 2.906 108 T HA 0.629 4.943 4.350 -0.059 0.000 0.295 108 T C -0.915 173.765 174.700 -0.033 0.000 1.075 108 T CA -1.036 61.093 62.100 0.047 0.000 1.005 108 T CB 1.256 70.103 68.868 -0.035 0.000 1.136 108 T HN 0.285 nan 8.240 nan 0.000 0.498 109 V N 2.230 122.069 119.914 -0.125 0.000 2.376 109 V HA 0.361 4.446 4.120 -0.059 0.000 0.287 109 V C -0.577 175.436 176.094 -0.135 0.000 1.015 109 V CA -0.730 61.472 62.300 -0.164 0.000 0.834 109 V CB 0.886 32.648 31.823 -0.102 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.896 125.216 120.400 -0.132 0.000 2.686 110 D HA -0.183 4.422 4.640 -0.059 0.000 0.235 110 D C 1.029 177.283 176.300 -0.077 0.000 1.160 110 D CA 0.905 54.857 54.000 -0.079 0.000 0.645 110 D CB -0.456 40.322 40.800 -0.037 0.000 1.039 110 D HN 0.800 nan 8.370 nan 0.000 0.423 111 K N -2.683 117.664 120.400 -0.087 0.000 3.529 111 K HA -0.262 4.023 4.320 -0.059 0.000 0.313 111 K C 0.530 177.062 176.600 -0.114 0.000 1.316 111 K CA 1.216 57.454 56.287 -0.081 0.000 0.988 111 K CB -1.432 31.033 32.500 -0.058 0.000 1.252 111 K HN 0.604 nan 8.250 nan 0.000 0.438 112 K N 2.393 122.699 120.400 -0.155 0.000 2.339 112 K HA 0.116 4.401 4.320 -0.059 0.000 0.286 112 K C -0.443 175.983 176.600 -0.291 0.000 1.050 112 K CA 0.101 56.242 56.287 -0.243 0.000 0.956 112 K CB 0.459 32.766 32.500 -0.322 0.000 0.990 112 K HN -0.001 nan 8.250 nan 0.000 0.475 113 K N 3.713 123.942 120.400 -0.286 0.000 2.183 113 K HA 0.173 4.458 4.320 -0.059 0.000 0.274 113 K C -0.813 175.596 176.600 -0.319 0.000 1.009 113 K CA -0.564 55.567 56.287 -0.261 0.000 0.888 113 K CB 0.818 33.149 32.500 -0.281 0.000 1.078 113 K HN 0.376 nan 8.250 nan 0.000 0.459 114 Y N 0.153 120.343 120.300 -0.184 0.000 2.392 114 Y HA 0.150 4.664 4.550 -0.060 0.000 0.323 114 Y C 1.470 177.346 175.900 -0.041 0.000 1.291 114 Y CA -0.090 57.956 58.100 -0.091 0.000 1.345 114 Y CB 1.007 39.459 38.460 -0.014 0.000 1.320 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.975 123.908 122.820 0.189 0.000 2.015 115 A HA 0.331 4.616 4.320 -0.059 0.000 0.219 115 A C 0.821 178.523 177.584 0.197 0.000 1.163 115 A CA 1.658 53.773 52.037 0.129 0.000 0.646 115 A CB -0.548 18.510 19.000 0.096 0.000 0.806 115 A HN 0.762 nan 8.150 nan 0.000 0.448 116 A N -1.807 121.179 122.820 0.277 0.000 2.564 116 A HA 0.669 4.953 4.320 -0.059 0.000 0.291 116 A C -1.048 176.777 177.584 0.402 0.000 1.102 116 A CA -0.223 52.037 52.037 0.371 0.000 0.660 116 A CB 0.708 19.950 19.000 0.403 0.000 1.283 116 A HN 0.216 nan 8.150 nan 0.000 0.430 117 E N -0.135 120.325 120.200 0.433 0.000 2.290 117 E HA 0.518 4.833 4.350 -0.059 0.000 0.274 117 E C -2.008 174.702 176.600 0.184 0.000 0.889 117 E CA -0.623 55.947 56.400 0.284 0.000 0.760 117 E CB 1.815 31.653 29.700 0.230 0.000 1.206 117 E HN 0.759 nan 8.360 nan 0.000 0.419 118 L N 4.406 125.659 121.223 0.049 0.000 2.307 118 L HA 0.446 4.751 4.340 -0.059 0.000 0.282 118 L C -1.456 175.329 176.870 -0.142 0.000 1.051 118 L CA -0.065 54.619 54.840 -0.260 0.000 0.804 118 L CB 1.027 42.925 42.059 -0.269 0.000 1.197 118 L HN 0.636 nan 8.230 nan 0.000 0.431 119 H N 5.401 124.308 119.070 -0.271 0.000 2.646 119 H HA 0.485 5.005 4.556 -0.060 0.000 0.328 119 H C -1.124 174.085 175.328 -0.198 0.000 0.998 119 H CA -0.840 55.103 56.048 -0.175 0.000 1.225 119 H CB 1.420 31.083 29.762 -0.165 0.000 1.457 119 H HN 0.480 nan 8.280 nan 0.000 0.505 120 L N 4.515 125.778 121.223 0.066 0.000 2.265 120 L HA 0.317 4.621 4.340 -0.059 0.000 0.289 120 L C -0.494 176.346 176.870 -0.049 0.000 1.033 120 L CA -0.697 54.163 54.840 0.033 0.000 0.814 120 L CB 1.258 43.385 42.059 0.113 0.000 1.203 120 L HN 0.350 nan 8.230 nan 0.000 0.423 121 V N 2.642 122.465 119.914 -0.151 0.000 2.427 121 V HA 0.447 4.532 4.120 -0.059 0.000 0.286 121 V C -0.607 175.363 176.094 -0.206 0.000 1.034 121 V CA -0.673 61.599 62.300 -0.046 0.000 0.893 121 V CB 1.183 33.083 31.823 0.128 0.000 0.982 121 V HN 0.653 nan 8.190 nan 0.000 0.452 122 H N 3.164 122.326 119.070 0.154 0.000 2.768 122 H HA 0.623 5.145 4.556 -0.056 0.000 0.371 122 H C -0.866 174.689 175.328 0.379 0.000 1.151 122 H CA -0.668 55.493 56.048 0.188 0.000 1.165 122 H CB 1.605 31.427 29.762 0.100 0.000 1.722 122 H HN 0.795 nan 8.280 nan 0.000 0.543 123 W N 1.364 122.888 121.300 0.373 0.000 2.689 123 W HA 0.448 5.072 4.660 -0.060 0.000 0.340 123 W C -0.721 175.809 176.519 0.019 0.000 1.060 123 W CA -0.899 56.603 57.345 0.261 0.000 1.218 123 W CB 0.987 30.606 29.460 0.264 0.000 1.410 123 W HN 0.448 nan 8.180 nan 0.000 0.528 124 N N 3.156 121.862 118.700 0.011 0.000 2.438 124 N HA -0.013 4.691 4.740 -0.059 0.000 0.267 124 N C 0.659 176.112 175.510 -0.095 0.000 1.222 124 N CA 0.594 53.328 53.050 -0.526 0.000 0.930 124 N CB 0.909 39.084 38.487 -0.521 0.000 1.083 124 N HN 0.542 nan 8.380 nan 0.000 0.476 128 Y N 1.490 121.839 120.300 0.081 0.000 2.485 128 Y HA 0.323 4.838 4.550 -0.059 0.000 0.260 128 Y C 1.746 177.682 175.900 0.060 0.000 1.173 128 Y CA 0.051 58.185 58.100 0.057 0.000 1.252 128 Y CB 1.462 39.933 38.460 0.017 0.000 1.123 128 Y HN 0.413 nan 8.280 nan 0.000 0.524 129 G N 1.097 110.053 108.800 0.261 0.000 2.708 129 G HA2 -0.370 3.554 3.960 -0.059 0.000 0.229 129 G HA3 -0.370 3.554 3.960 -0.059 0.000 0.229 129 G C -0.085 174.819 174.900 0.006 0.000 1.236 129 G CA 0.917 46.122 45.100 0.175 0.000 0.749 129 G HN 0.498 nan 8.290 nan 0.000 0.515 130 D N -1.980 118.226 120.400 -0.323 0.000 2.665 130 D HA 0.526 5.131 4.640 -0.059 0.000 0.287 130 D C 0.598 176.287 176.300 -1.018 0.000 1.266 130 D CA -0.192 53.226 54.000 -0.970 0.000 0.830 130 D CB -0.157 40.368 40.800 -0.458 0.000 1.356 130 D HN 0.306 nan 8.370 nan 0.000 0.437 131 F N 0.851 120.005 119.950 -1.327 0.000 2.095 131 F HA 0.043 4.538 4.527 -0.054 0.000 0.298 131 F C 2.239 177.825 175.800 -0.357 0.000 1.104 131 F CA 2.655 60.172 58.000 -0.806 0.000 1.232 131 F CB -0.434 38.214 39.000 -0.587 0.000 0.987 131 F HN 0.501 nan 8.300 nan 0.000 0.475 132 G N 0.390 109.075 108.800 -0.191 0.000 2.442 132 G HA2 -0.262 3.663 3.960 -0.059 0.000 0.219 132 G HA3 -0.262 3.663 3.960 -0.059 0.000 0.219 132 G C 1.758 176.512 174.900 -0.243 0.000 1.141 132 G CA 0.828 45.823 45.100 -0.175 0.000 0.763 132 G HN 0.194 nan 8.290 nan 0.000 0.554 133 K N 0.705 120.968 120.400 -0.228 0.000 2.103 133 K HA 0.171 4.456 4.320 -0.059 0.000 0.204 133 K C 2.901 179.328 176.600 -0.288 0.000 1.052 133 K CA 1.002 57.171 56.287 -0.198 0.000 0.945 133 K CB -0.631 31.809 32.500 -0.100 0.000 0.722 133 K HN 0.254 nan 8.250 nan 0.000 0.443 134 A N 1.382 124.043 122.820 -0.265 0.000 1.933 134 A HA -0.122 4.163 4.320 -0.059 0.000 0.218 134 A C 2.059 179.435 177.584 -0.347 0.000 1.175 134 A CA 1.798 53.698 52.037 -0.228 0.000 0.628 134 A CB -0.732 18.298 19.000 0.051 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.444 135 V N -2.644 116.991 119.914 -0.465 0.000 3.590 135 V HA -0.024 4.061 4.120 -0.059 0.000 0.272 135 V C 1.111 177.041 176.094 -0.274 0.000 1.233 135 V CA 1.506 63.563 62.300 -0.404 0.000 1.182 135 V CB -1.079 30.425 31.823 -0.532 0.000 0.901 135 V HN 0.604 nan 8.190 nan 0.000 0.485 136 Q N 0.074 119.702 119.800 -0.286 0.000 2.198 136 Q HA 0.291 4.596 4.340 -0.059 0.000 0.209 136 Q C -0.196 175.650 176.000 -0.257 0.000 0.848 136 Q CA -0.054 55.612 55.803 -0.228 0.000 0.974 136 Q CB 0.576 29.188 28.738 -0.209 0.000 1.115 136 Q HN 0.677 nan 8.270 nan 0.000 0.494 137 Q N -0.009 119.604 119.800 -0.310 0.000 2.375 137 Q HA 0.247 4.551 4.340 -0.059 0.000 0.271 137 Q C -2.093 173.826 176.000 -0.134 0.000 1.074 137 Q CA -2.185 53.428 55.803 -0.316 0.000 0.808 137 Q CB 1.518 29.821 28.738 -0.726 0.000 1.327 137 Q HN -0.107 nan 8.270 nan 0.000 0.441 138 P HA -0.140 nan 4.420 nan 0.000 0.220 138 P C 0.132 177.462 177.300 0.050 0.000 1.148 138 P CA 1.385 64.488 63.100 0.005 0.000 0.803 138 P CB 0.333 32.047 31.700 0.023 0.000 0.782 139 D N -1.514 118.949 120.400 0.105 0.000 2.670 139 D HA 0.162 4.767 4.640 -0.059 0.000 0.255 139 D C 1.540 178.030 176.300 0.317 0.000 1.286 139 D CA -0.551 53.572 54.000 0.206 0.000 0.830 139 D CB -0.933 40.005 40.800 0.230 0.000 1.065 139 D HN 0.009 nan 8.370 nan 0.000 0.486 140 G N 0.163 109.073 108.800 0.184 0.000 2.421 140 G HA2 0.114 4.039 3.960 -0.059 0.000 0.217 140 G HA3 0.114 4.039 3.960 -0.059 0.000 0.217 140 G C 0.616 175.692 174.900 0.294 0.000 1.143 140 G CA 0.321 45.529 45.100 0.180 0.000 0.784 140 G HN 0.302 nan 8.290 nan 0.000 0.541 141 L N -0.492 120.897 121.223 0.278 0.000 2.333 141 L HA 0.753 5.057 4.340 -0.059 0.000 0.263 141 L C -0.728 176.204 176.870 0.104 0.000 1.014 141 L CA -1.160 53.848 54.840 0.280 0.000 0.820 141 L CB 2.463 44.579 42.059 0.095 0.000 1.352 141 L HN 0.038 nan 8.230 nan 0.000 0.421 142 A N 1.680 124.496 122.820 -0.008 0.000 2.381 142 A HA 0.773 5.058 4.320 -0.059 0.000 0.299 142 A C -1.213 176.232 177.584 -0.232 0.000 1.049 142 A CA -0.450 51.367 52.037 -0.366 0.000 0.715 142 A CB 1.741 20.265 19.000 -0.794 0.000 1.222 142 A HN 0.331 nan 8.150 nan 0.000 0.428 143 V N 3.527 123.135 119.914 -0.511 0.000 2.448 143 V HA 0.374 4.459 4.120 -0.059 0.000 0.295 143 V C -0.148 175.742 176.094 -0.341 0.000 1.025 143 V CA -0.517 61.482 62.300 -0.502 0.000 0.859 143 V CB 1.642 32.779 31.823 -1.144 0.000 0.988 143 V HN 0.832 nan 8.190 nan 0.000 0.431 144 L N 4.526 125.709 121.223 -0.066 0.000 2.260 144 L HA 0.634 4.938 4.340 -0.059 0.000 0.289 144 L C 0.682 177.622 176.870 0.117 0.000 1.057 144 L CA 0.040 54.879 54.840 -0.003 0.000 0.811 144 L CB 0.857 42.945 42.059 0.049 0.000 1.184 144 L HN 0.835 nan 8.230 nan 0.000 0.429 145 G N 6.063 114.973 108.800 0.183 0.000 2.343 145 G HA2 0.640 4.564 3.960 -0.059 0.000 0.319 145 G HA3 0.640 4.564 3.960 -0.059 0.000 0.319 145 G C -0.822 174.061 174.900 -0.029 0.000 1.126 145 G CA -0.431 44.825 45.100 0.260 0.000 0.889 145 G HN 0.566 nan 8.290 nan 0.000 0.457 146 I N 1.473 122.001 120.570 -0.070 0.000 2.499 146 I HA 0.317 4.452 4.170 -0.059 0.000 0.288 146 I C -0.818 175.199 176.117 -0.168 0.000 1.048 146 I CA -0.680 60.535 61.300 -0.141 0.000 1.062 146 I CB 2.142 40.129 38.000 -0.021 0.000 1.238 146 I HN 0.249 nan 8.210 nan 0.000 0.426 147 F N 5.791 125.709 119.950 -0.053 0.000 2.418 147 F HA 0.404 4.895 4.527 -0.059 0.000 0.341 147 F C -0.059 175.677 175.800 -0.107 0.000 1.120 147 F CA -0.348 57.526 58.000 -0.210 0.000 1.232 147 F CB 0.601 39.083 39.000 -0.863 0.000 1.175 147 F HN 0.142 nan 8.300 nan 0.000 0.569 148 L N 3.091 124.450 121.223 0.227 0.000 2.333 148 L HA 0.440 4.745 4.340 -0.059 0.000 0.280 148 L C -0.341 176.681 176.870 0.254 0.000 1.004 148 L CA -0.708 54.252 54.840 0.200 0.000 0.820 148 L CB 1.744 43.918 42.059 0.191 0.000 1.247 148 L HN 0.591 nan 8.230 nan 0.000 0.416 149 K N 1.906 122.436 120.400 0.217 0.000 2.281 149 K HA 0.808 5.093 4.320 -0.059 0.000 0.242 149 K C -1.110 175.541 176.600 0.086 0.000 0.971 149 K CA -0.914 55.494 56.287 0.202 0.000 0.834 149 K CB 1.985 34.630 32.500 0.240 0.000 1.181 149 K HN 0.171 nan 8.250 nan 0.000 0.435 150 V N 1.788 121.732 119.914 0.050 0.000 2.461 150 V HA 0.461 4.546 4.120 -0.059 0.000 0.275 150 V C 0.587 176.688 176.094 0.012 0.000 1.047 150 V CA 0.727 63.032 62.300 0.009 0.000 0.955 150 V CB 0.342 32.161 31.823 -0.006 0.000 0.988 150 V HN 1.112 nan 8.190 nan 0.000 0.471 151 G N 3.603 112.405 108.800 0.003 0.000 3.183 151 G HA2 0.237 4.162 3.960 -0.059 0.000 0.140 151 G HA3 0.237 4.162 3.960 -0.059 0.000 0.140 151 G C -0.030 174.869 174.900 -0.001 0.000 1.209 151 G CA 0.291 45.394 45.100 0.005 0.000 1.438 151 G HN 0.839 nan 8.290 nan 0.000 0.700 152 S N 0.745 116.448 115.700 0.005 0.000 2.576 152 S HA 0.640 5.074 4.470 -0.059 0.000 0.276 152 S C 0.617 175.216 174.600 -0.002 0.000 1.339 152 S CA 0.501 58.703 58.200 0.002 0.000 1.039 152 S CB 1.256 64.460 63.200 0.008 0.000 0.902 152 S HN 1.802 nan 8.310 nan 0.000 0.516 153 A N 1.567 124.384 122.820 -0.005 0.000 2.520 153 A HA 0.375 4.660 4.320 -0.059 0.000 0.235 153 A C 0.360 177.950 177.584 0.009 0.000 1.065 153 A CA -0.244 51.789 52.037 -0.008 0.000 0.764 153 A CB -0.152 18.845 19.000 -0.004 0.000 1.002 153 A HN 0.806 nan 8.150 nan 0.000 0.502 154 K N 2.913 123.321 120.400 0.013 0.000 2.292 154 K HA 0.437 4.722 4.320 -0.059 0.000 0.270 154 K C -2.232 174.408 176.600 0.065 0.000 1.062 154 K CA -2.213 54.100 56.287 0.044 0.000 0.916 154 K CB 1.030 33.567 32.500 0.061 0.000 1.166 154 K HN 0.290 nan 8.250 nan 0.000 0.458 155 P HA -0.107 nan 4.420 nan 0.000 0.215 155 P C 0.854 178.220 177.300 0.109 0.000 1.153 155 P CA 1.137 64.278 63.100 0.069 0.000 0.853 155 P CB 0.241 31.970 31.700 0.048 0.000 0.788 156 G N -0.945 107.927 108.800 0.120 0.000 2.776 156 G HA2 -0.143 3.782 3.960 -0.059 0.000 0.209 156 G HA3 -0.143 3.782 3.960 -0.059 0.000 0.209 156 G C 1.213 176.314 174.900 0.337 0.000 1.145 156 G CA 0.099 45.298 45.100 0.164 0.000 0.791 156 G HN 0.230 nan 8.290 nan 0.000 0.530 157 L N -0.529 120.867 121.223 0.289 0.000 2.513 157 L HA 0.337 4.642 4.340 -0.059 0.000 0.222 157 L C 2.414 179.449 176.870 0.274 0.000 1.096 157 L CA 0.849 55.892 54.840 0.338 0.000 0.857 157 L CB 0.205 42.398 42.059 0.224 0.000 1.026 157 L HN 0.171 nan 8.230 nan 0.000 0.469 158 Q N 0.225 120.151 119.800 0.209 0.000 2.124 158 Q HA -0.206 4.099 4.340 -0.059 0.000 0.202 158 Q C 2.035 178.137 176.000 0.171 0.000 0.977 158 Q CA 1.814 57.704 55.803 0.145 0.000 0.850 158 Q CB -0.029 28.768 28.738 0.098 0.000 0.901 158 Q HN 0.455 nan 8.270 nan 0.000 0.429 159 K N -1.062 119.498 120.400 0.266 0.000 2.103 159 K HA -0.111 4.174 4.320 -0.059 0.000 0.207 159 K C 1.937 178.739 176.600 0.337 0.000 1.048 159 K CA 1.418 57.886 56.287 0.301 0.000 0.930 159 K CB -0.093 32.640 32.500 0.389 0.000 0.716 159 K HN 0.059 nan 8.250 nan 0.000 0.444 160 V N 0.731 120.814 119.914 0.282 0.000 2.270 160 V HA -0.221 3.864 4.120 -0.059 0.000 0.245 160 V C 2.224 178.228 176.094 -0.150 0.000 1.043 160 V CA 1.474 63.765 62.300 -0.014 0.000 1.014 160 V CB -0.343 31.507 31.823 0.044 0.000 0.645 160 V HN 0.076 nan 8.190 nan 0.000 0.447 161 V N 0.402 120.311 119.914 -0.008 0.000 2.324 161 V HA -0.301 3.784 4.120 -0.059 0.000 0.250 161 V C 2.243 178.290 176.094 -0.078 0.000 1.060 161 V CA 2.314 64.592 62.300 -0.037 0.000 1.042 161 V CB -0.729 31.115 31.823 0.035 0.000 0.650 161 V HN 0.580 nan 8.190 nan 0.000 0.450 162 D N -0.757 119.632 120.400 -0.017 0.000 2.264 162 D HA -0.088 4.516 4.640 -0.059 0.000 0.208 162 D C 1.903 178.177 176.300 -0.045 0.000 0.966 162 D CA 1.007 54.999 54.000 -0.012 0.000 0.864 162 D CB 0.124 40.946 40.800 0.037 0.000 0.933 162 D HN 0.381 nan 8.370 nan 0.000 0.499 163 V N 0.598 120.463 119.914 -0.082 0.000 3.506 163 V HA 0.017 4.102 4.120 -0.059 0.000 0.263 163 V C 2.103 178.050 176.094 -0.246 0.000 1.203 163 V CA 0.272 62.498 62.300 -0.123 0.000 1.133 163 V CB -0.083 31.696 31.823 -0.073 0.000 0.802 163 V HN 0.125 nan 8.190 nan 0.000 0.459 164 L N -0.317 120.711 121.223 -0.325 0.000 2.127 164 L HA -0.184 4.120 4.340 -0.059 0.000 0.211 164 L C 2.266 178.995 176.870 -0.235 0.000 1.089 164 L CA 1.679 56.285 54.840 -0.391 0.000 0.757 164 L CB -0.725 41.065 42.059 -0.450 0.000 0.899 164 L HN 0.331 nan 8.230 nan 0.000 0.434 165 D N -0.165 120.139 120.400 -0.160 0.000 2.133 165 D HA -0.173 4.432 4.640 -0.059 0.000 0.195 165 D C 2.327 178.569 176.300 -0.097 0.000 0.997 165 D CA 1.413 55.350 54.000 -0.105 0.000 0.840 165 D CB 0.039 40.795 40.800 -0.073 0.000 0.947 165 D HN 0.133 nan 8.370 nan 0.000 0.452 166 S N -0.445 115.190 115.700 -0.107 0.000 2.489 166 S HA 0.012 4.447 4.470 -0.059 0.000 0.228 166 S C 1.473 176.013 174.600 -0.101 0.000 0.995 166 S CA 0.127 58.274 58.200 -0.089 0.000 0.934 166 S CB 0.114 63.268 63.200 -0.077 0.000 0.771 166 S HN 0.429 nan 8.310 nan 0.000 0.522 167 I N -1.456 119.030 120.570 -0.139 0.000 3.283 167 I HA 0.460 4.595 4.170 -0.059 0.000 0.342 167 I C 0.924 176.973 176.117 -0.113 0.000 1.510 167 I CA -0.440 60.780 61.300 -0.132 0.000 1.006 167 I CB 0.358 38.252 38.000 -0.176 0.000 1.596 167 I HN -0.141 nan 8.210 nan 0.000 0.509 168 K N 1.621 121.967 120.400 -0.090 0.000 2.103 168 K HA -0.060 4.225 4.320 -0.059 0.000 0.207 168 K C 0.707 177.280 176.600 -0.046 0.000 1.048 168 K CA 1.879 58.123 56.287 -0.071 0.000 0.930 168 K CB 0.090 32.558 32.500 -0.054 0.000 0.716 168 K HN 0.718 nan 8.250 nan 0.000 0.444 169 T N -1.920 112.611 114.554 -0.039 0.000 2.930 169 T HA 0.247 4.562 4.350 -0.059 0.000 0.290 169 T C -0.715 173.970 174.700 -0.026 0.000 1.052 169 T CA -1.122 60.964 62.100 -0.023 0.000 1.017 169 T CB 1.786 70.643 68.868 -0.019 0.000 1.137 169 T HN 0.048 nan 8.240 nan 0.000 0.511 170 K N 0.130 120.516 120.400 -0.023 0.000 2.530 170 K HA 0.259 4.544 4.320 -0.059 0.000 0.280 170 K C 1.449 178.022 176.600 -0.044 0.000 1.004 170 K CA 1.504 57.766 56.287 -0.042 0.000 1.071 170 K CB -0.656 31.808 32.500 -0.061 0.000 0.876 170 K HN 1.145 nan 8.250 nan 0.000 0.487 171 G N 3.169 111.941 108.800 -0.047 0.000 2.225 171 G HA2 -0.238 3.686 3.960 -0.059 0.000 0.254 171 G HA3 -0.238 3.686 3.960 -0.059 0.000 0.254 171 G C -0.223 174.653 174.900 -0.041 0.000 0.988 171 G CA 0.012 45.086 45.100 -0.043 0.000 0.625 171 G HN 0.577 nan 8.290 nan 0.000 0.527 172 K N 1.470 121.844 120.400 -0.043 0.000 2.350 172 K HA 0.490 4.775 4.320 -0.059 0.000 0.279 172 K C 0.487 177.051 176.600 -0.060 0.000 1.027 172 K CA 0.708 56.965 56.287 -0.050 0.000 0.969 172 K CB 1.407 33.874 32.500 -0.055 0.000 0.954 172 K HN 0.686 nan 8.250 nan 0.000 0.474 173 S N 0.224 115.889 115.700 -0.059 0.000 2.599 173 S HA 0.839 5.274 4.470 -0.059 0.000 0.287 173 S C -1.053 173.509 174.600 -0.064 0.000 1.105 173 S CA -0.989 57.170 58.200 -0.069 0.000 0.899 173 S CB 2.228 65.394 63.200 -0.056 0.000 1.100 173 S HN 0.620 nan 8.310 nan 0.000 0.482 174 A N 0.934 123.712 122.820 -0.070 0.000 2.515 174 A HA 0.695 4.979 4.320 -0.059 0.000 0.298 174 A C -1.114 176.476 177.584 0.012 0.000 1.059 174 A CA -0.804 51.213 52.037 -0.033 0.000 0.698 174 A CB 0.865 19.840 19.000 -0.042 0.000 1.289 174 A HN 0.836 nan 8.150 nan 0.000 0.404 175 D N 0.083 120.502 120.400 0.031 0.000 2.525 175 D HA 0.277 4.882 4.640 -0.059 0.000 0.235 175 D C -0.859 175.537 176.300 0.160 0.000 1.137 175 D CA 1.932 55.966 54.000 0.056 0.000 0.868 175 D CB 0.067 40.883 40.800 0.027 0.000 1.180 175 D HN 0.338 nan 8.370 nan 0.000 0.465 176 F N 2.273 122.172 119.950 -0.085 0.000 2.706 176 F HA 0.139 4.639 4.527 -0.045 0.000 0.365 176 F C -0.301 175.456 175.800 -0.072 0.000 1.469 176 F CA -0.474 57.472 58.000 -0.088 0.000 1.110 176 F CB 0.237 39.143 39.000 -0.156 0.000 1.893 176 F HN 0.204 nan 8.300 nan 0.000 0.573 177 T N -1.810 112.670 114.554 -0.123 0.000 2.899 177 T HA 0.340 4.654 4.350 -0.059 0.000 0.284 177 T C 0.475 175.089 174.700 -0.145 0.000 1.004 177 T CA -0.199 61.837 62.100 -0.107 0.000 1.043 177 T CB 1.156 69.992 68.868 -0.054 0.000 1.013 177 T HN 0.440 nan 8.240 nan 0.000 0.518 178 N N -1.459 117.198 118.700 -0.071 0.000 2.747 178 N HA -0.185 4.520 4.740 -0.059 0.000 0.249 178 N C -0.955 174.524 175.510 -0.051 0.000 1.107 178 N CA 0.467 53.489 53.050 -0.047 0.000 0.707 178 N CB -1.881 36.575 38.487 -0.053 0.000 1.054 178 N HN 0.654 nan 8.380 nan 0.000 0.555 179 F N 1.559 121.393 119.950 -0.192 0.000 2.410 179 F HA 0.344 4.841 4.527 -0.050 0.000 0.348 179 F C 0.277 176.157 175.800 0.133 0.000 1.106 179 F CA -0.969 56.967 58.000 -0.106 0.000 1.163 179 F CB 0.770 39.678 39.000 -0.154 0.000 1.129 179 F HN -0.027 nan 8.300 nan 0.000 0.516 180 D N 8.522 128.469 120.400 -0.755 0.000 2.412 180 D HA 0.272 4.877 4.640 -0.059 0.000 0.224 180 D C -1.804 174.143 176.300 -0.588 0.000 1.093 180 D CA -2.467 51.270 54.000 -0.439 0.000 0.850 180 D CB 1.645 42.282 40.800 -0.272 0.000 1.046 180 D HN 0.294 nan 8.370 nan 0.000 0.507 181 P HA -0.044 nan 4.420 nan 0.000 0.230 181 P C 0.994 178.312 177.300 0.030 0.000 1.158 181 P CA 0.324 63.410 63.100 -0.023 0.000 0.769 181 P CB 0.425 32.036 31.700 -0.148 0.000 0.807 182 R N -0.158 120.371 120.500 0.049 0.000 2.193 182 R HA 0.000 4.305 4.340 -0.059 0.000 0.229 182 R C 2.352 178.662 176.300 0.016 0.000 1.110 182 R CA 1.249 57.395 56.100 0.077 0.000 0.988 182 R CB -0.900 29.430 30.300 0.049 0.000 0.871 182 R HN 0.229 nan 8.270 nan 0.000 0.458 183 G N 0.105 108.884 108.800 -0.036 0.000 2.848 183 G HA2 -0.038 3.887 3.960 -0.059 0.000 0.208 183 G HA3 -0.038 3.887 3.960 -0.059 0.000 0.208 183 G C 1.078 176.017 174.900 0.066 0.000 1.152 183 G CA -0.008 45.090 45.100 -0.002 0.000 0.789 183 G HN 0.163 nan 8.290 nan 0.000 0.531 184 L N -0.114 121.152 121.223 0.072 0.000 2.693 184 L HA 0.389 4.693 4.340 -0.059 0.000 0.235 184 L C 0.502 177.412 176.870 0.067 0.000 1.127 184 L CA -0.144 54.756 54.840 0.099 0.000 0.914 184 L CB 0.167 42.262 42.059 0.060 0.000 1.193 184 L HN 0.056 nan 8.230 nan 0.000 0.502 185 L N 1.613 122.865 121.223 0.047 0.000 2.350 185 L HA 0.351 4.655 4.340 -0.059 0.000 0.275 185 L C -1.845 175.037 176.870 0.020 0.000 1.099 185 L CA -1.812 53.044 54.840 0.027 0.000 0.808 185 L CB 0.504 42.568 42.059 0.010 0.000 1.149 185 L HN -0.151 nan 8.230 nan 0.000 0.442 186 P HA 0.143 nan 4.420 nan 0.000 0.279 186 P C -0.008 177.286 177.300 -0.011 0.000 1.282 186 P CA -0.418 62.686 63.100 0.006 0.000 0.788 186 P CB 0.985 32.687 31.700 0.003 0.000 1.139 187 E N -0.596 119.594 120.200 -0.016 0.000 2.028 187 E HA -0.069 4.246 4.350 -0.059 0.000 0.191 187 E C 0.881 177.458 176.600 -0.040 0.000 0.988 187 E CA 1.053 57.437 56.400 -0.026 0.000 0.799 187 E CB -0.307 29.378 29.700 -0.026 0.000 0.755 187 E HN 0.329 nan 8.360 nan 0.000 0.447 188 S N -0.064 115.604 115.700 -0.053 0.000 2.562 188 S HA 0.191 4.626 4.470 -0.059 0.000 0.275 188 S C 0.499 175.060 174.600 -0.063 0.000 1.281 188 S CA -0.490 57.665 58.200 -0.074 0.000 1.045 188 S CB 0.590 63.718 63.200 -0.121 0.000 0.962 188 S HN 0.159 nan 8.310 nan 0.000 0.503 189 L N 2.861 124.057 121.223 -0.045 0.000 2.685 189 L HA 0.271 4.576 4.340 -0.059 0.000 0.233 189 L C -0.095 176.812 176.870 0.062 0.000 1.173 189 L CA -0.288 54.555 54.840 0.005 0.000 0.961 189 L CB -0.168 41.900 42.059 0.015 0.000 1.217 189 L HN 0.533 nan 8.230 nan 0.000 0.478 190 D N 1.429 121.777 120.400 -0.087 0.000 2.493 190 D HA 0.123 4.728 4.640 -0.059 0.000 0.240 190 D C -0.431 175.778 176.300 -0.151 0.000 1.142 190 D CA 0.860 54.735 54.000 -0.208 0.000 0.872 190 D CB 0.459 40.896 40.800 -0.606 0.000 1.173 190 D HN 0.145 nan 8.370 nan 0.000 0.467 191 Y N -0.771 119.476 120.300 -0.087 0.000 2.625 191 Y HA 0.610 5.126 4.550 -0.058 0.000 0.338 191 Y C -1.397 174.472 175.900 -0.052 0.000 1.123 191 Y CA -1.503 56.541 58.100 -0.093 0.000 1.046 191 Y CB 0.958 39.414 38.460 -0.007 0.000 1.299 191 Y HN 0.222 nan 8.280 nan 0.000 0.464 192 W N 1.173 122.742 121.300 0.448 0.000 2.570 192 W HA 0.608 5.232 4.660 -0.060 0.000 0.337 192 W C -0.637 176.156 176.519 0.457 0.000 1.067 192 W CA -0.711 56.839 57.345 0.341 0.000 1.229 192 W CB 2.295 31.916 29.460 0.268 0.000 1.355 192 W HN 0.710 nan 8.180 nan 0.000 0.555 193 T N 2.927 117.844 114.554 0.604 0.000 2.893 193 T HA 0.663 4.978 4.350 -0.059 0.000 0.293 193 T C -1.588 173.374 174.700 0.436 0.000 1.027 193 T CA -0.246 62.128 62.100 0.457 0.000 0.988 193 T CB 1.209 70.294 68.868 0.361 0.000 1.043 193 T HN 0.323 nan 8.240 nan 0.000 0.461 194 Y N 2.261 122.696 120.300 0.226 0.000 2.592 194 Y HA 0.762 5.276 4.550 -0.060 0.000 0.334 194 Y C -3.211 172.817 175.900 0.213 0.000 1.136 194 Y CA -2.573 55.637 58.100 0.183 0.000 1.042 194 Y CB 0.895 39.448 38.460 0.155 0.000 1.325 194 Y HN 0.377 nan 8.280 nan 0.000 0.457 195 P HA 0.498 nan 4.420 nan 0.000 0.281 195 P C -0.408 176.982 177.300 0.150 0.000 1.252 195 P CA 0.439 63.583 63.100 0.073 0.000 0.778 195 P CB 1.848 33.617 31.700 0.116 0.000 0.895 196 G N 1.509 110.388 108.800 0.131 0.000 2.793 196 G HA2 0.616 4.541 3.960 -0.059 0.000 0.248 196 G HA3 0.616 4.541 3.960 -0.059 0.000 0.248 196 G C -1.066 174.005 174.900 0.285 0.000 1.198 196 G CA -0.306 44.979 45.100 0.308 0.000 0.865 196 G HN 0.662 nan 8.290 nan 0.000 0.534 197 S N -1.326 114.627 115.700 0.422 0.000 2.697 197 S HA 0.725 5.160 4.470 -0.059 0.000 0.289 197 S C -0.412 174.400 174.600 0.354 0.000 1.149 197 S CA -0.790 57.575 58.200 0.276 0.000 0.850 197 S CB 1.050 64.365 63.200 0.193 0.000 1.151 197 S HN 0.712 nan 8.310 nan 0.000 0.491 198 L N 1.616 122.944 121.223 0.175 0.000 2.485 198 L HA 0.236 4.540 4.340 -0.059 0.000 0.275 198 L C 1.739 178.723 176.870 0.190 0.000 1.207 198 L CA 0.067 55.009 54.840 0.169 0.000 0.855 198 L CB 0.246 42.318 42.059 0.023 0.000 1.114 198 L HN 1.085 nan 8.230 nan 0.000 0.485 199 T N -3.375 111.341 114.554 0.269 0.000 3.086 199 T HA 0.060 4.374 4.350 -0.059 0.000 0.250 199 T C 0.626 175.409 174.700 0.138 0.000 1.074 199 T CA 0.099 62.342 62.100 0.239 0.000 0.988 199 T CB -0.231 68.809 68.868 0.287 0.000 0.988 199 T HN 0.730 nan 8.240 nan 0.000 0.530 200 T N -0.283 114.198 114.554 -0.122 0.000 2.912 200 T HA 0.634 4.949 4.350 -0.059 0.000 0.288 200 T C -3.277 170.770 174.700 -1.088 0.000 1.030 200 T CA -2.557 59.085 62.100 -0.764 0.000 1.020 200 T CB 1.582 70.107 68.868 -0.571 0.000 1.056 200 T HN -0.198 nan 8.240 nan 0.000 0.480 201 P HA 0.113 nan 4.420 nan 0.000 0.265 201 P C -1.691 174.882 177.300 -1.212 0.000 1.187 201 P CA -1.018 60.949 63.100 -1.888 0.000 0.766 201 P CB 0.010 30.077 31.700 -2.721 0.000 0.820 202 P HA 0.066 nan 4.420 nan 0.000 0.249 202 P C 0.212 177.219 177.300 -0.490 0.000 1.241 202 P CA 0.254 62.822 63.100 -0.887 0.000 0.781 202 P CB -0.107 31.432 31.700 -0.268 0.000 1.088 203 L N -2.644 118.315 121.223 -0.440 0.000 3.843 203 L HA -0.209 4.096 4.340 -0.059 0.000 0.411 203 L C 0.278 177.111 176.870 -0.063 0.000 1.205 203 L CA 0.049 54.773 54.840 -0.194 0.000 0.945 203 L CB -2.272 39.705 42.059 -0.136 0.000 1.929 203 L HN 0.087 nan 8.230 nan 0.000 0.934 204 L N 0.569 121.748 121.223 -0.074 0.000 2.490 204 L HA 0.025 4.330 4.340 -0.059 0.000 0.274 204 L C 1.263 178.133 176.870 -0.000 0.000 1.201 204 L CA 0.397 55.215 54.840 -0.037 0.000 0.869 204 L CB 0.188 42.205 42.059 -0.070 0.000 1.123 204 L HN 0.161 nan 8.230 nan 0.000 0.484 205 E N 2.187 122.395 120.200 0.013 0.000 2.122 205 E HA 0.117 4.432 4.350 -0.059 0.000 0.288 205 E C -0.176 176.435 176.600 0.017 0.000 1.260 205 E CA -0.254 56.170 56.400 0.041 0.000 1.344 205 E CB 0.147 29.879 29.700 0.054 0.000 1.337 205 E HN 0.635 nan 8.360 nan 0.000 0.484 206 C N 0.823 120.122 119.300 -0.002 0.000 3.385 206 C HA 0.213 4.638 4.460 -0.059 0.000 0.288 206 C C 0.515 175.493 174.990 -0.021 0.000 1.429 206 C CA -0.448 58.555 59.018 -0.025 0.000 1.778 206 C CB -0.068 27.626 27.740 -0.077 0.000 2.503 206 C HN 0.240 nan 8.230 nan 0.000 0.646 207 V N 1.815 121.703 119.914 -0.044 0.000 2.398 207 V HA 0.360 4.444 4.120 -0.059 0.000 0.286 207 V C 0.145 176.119 176.094 -0.200 0.000 1.026 207 V CA 0.237 62.428 62.300 -0.182 0.000 0.868 207 V CB 1.591 33.192 31.823 -0.369 0.000 0.982 207 V HN 0.322 nan 8.190 nan 0.000 0.443 208 T N 4.755 119.152 114.554 -0.263 0.000 2.728 208 T HA 0.285 4.600 4.350 -0.059 0.000 0.296 208 T C -0.495 173.961 174.700 -0.406 0.000 0.940 208 T CA -0.022 61.919 62.100 -0.265 0.000 1.013 208 T CB 0.087 68.807 68.868 -0.247 0.000 0.912 208 T HN 0.570 nan 8.240 nan 0.000 0.484 209 W N 3.446 124.516 121.300 -0.383 0.000 2.315 209 W HA 0.571 5.193 4.660 -0.063 0.000 0.316 209 W C -0.027 176.335 176.519 -0.262 0.000 1.211 209 W CA -0.762 56.352 57.345 -0.385 0.000 1.201 209 W CB 0.586 29.653 29.460 -0.655 0.000 1.184 209 W HN 0.463 nan 8.180 nan 0.000 0.544 210 I N 4.581 125.171 120.570 0.034 0.000 2.466 210 I HA 0.198 4.333 4.170 -0.059 0.000 0.279 210 I C -0.866 175.305 176.117 0.092 0.000 1.033 210 I CA -0.815 60.454 61.300 -0.052 0.000 1.123 210 I CB 0.899 38.665 38.000 -0.390 0.000 1.237 210 I HN -0.082 nan 8.210 nan 0.000 0.460 211 V N 6.871 126.922 119.914 0.227 0.000 2.347 211 V HA 0.372 4.457 4.120 -0.059 0.000 0.280 211 V C 0.362 176.606 176.094 0.250 0.000 1.021 211 V CA -0.620 61.781 62.300 0.168 0.000 0.847 211 V CB 1.547 33.427 31.823 0.096 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.444 212 L N 4.494 125.771 121.223 0.091 0.000 2.416 212 L HA 0.257 4.562 4.340 -0.059 0.000 0.272 212 L C 1.719 178.655 176.870 0.109 0.000 1.161 212 L CA -0.001 54.879 54.840 0.066 0.000 0.845 212 L CB 0.522 42.585 42.059 0.006 0.000 1.119 212 L HN 0.719 nan 8.230 nan 0.000 0.464 213 K N 2.661 122.990 120.400 -0.119 0.000 2.097 213 K HA -0.084 4.201 4.320 -0.059 0.000 0.205 213 K C 0.662 177.289 176.600 0.045 0.000 1.050 213 K CA 0.916 57.097 56.287 -0.176 0.000 0.938 213 K CB 0.256 32.270 32.500 -0.810 0.000 0.718 213 K HN 0.628 nan 8.250 nan 0.000 0.442 214 E N 2.628 122.808 120.200 -0.034 0.000 2.180 214 E HA 0.140 4.455 4.350 -0.059 0.000 0.283 214 E C -2.361 174.272 176.600 0.055 0.000 1.061 214 E CA -2.547 53.855 56.400 0.003 0.000 0.861 214 E CB 0.985 30.657 29.700 -0.046 0.000 1.056 214 E HN 0.150 nan 8.360 nan 0.000 0.407 215 P HA 0.122 nan 4.420 nan 0.000 0.276 215 P C -0.134 177.206 177.300 0.067 0.000 1.244 215 P CA -0.226 62.906 63.100 0.053 0.000 0.801 215 P CB 0.711 32.421 31.700 0.016 0.000 1.006 216 I N -1.403 119.213 120.570 0.076 0.000 2.577 216 I HA 0.524 4.659 4.170 -0.059 0.000 0.300 216 I C 0.250 176.418 176.117 0.084 0.000 0.990 216 I CA -0.752 60.594 61.300 0.077 0.000 1.283 216 I CB 1.490 39.541 38.000 0.085 0.000 1.411 216 I HN 0.259 nan 8.210 nan 0.000 0.515 217 S N 5.481 121.219 115.700 0.064 0.000 2.489 217 S HA 0.764 5.199 4.470 -0.059 0.000 0.291 217 S C -0.337 174.278 174.600 0.025 0.000 1.151 217 S CA -0.464 57.767 58.200 0.052 0.000 1.082 217 S CB 1.554 64.781 63.200 0.045 0.000 1.019 217 S HN 0.942 nan 8.310 nan 0.000 0.492 218 V N 1.063 120.974 119.914 -0.005 0.000 3.074 218 V HA 0.890 4.974 4.120 -0.059 0.000 0.314 218 V C 0.151 176.206 176.094 -0.065 0.000 1.117 218 V CA -0.699 61.567 62.300 -0.057 0.000 1.014 218 V CB 1.215 32.949 31.823 -0.147 0.000 1.057 218 V HN 1.147 nan 8.190 nan 0.000 0.438 219 S N 1.115 116.768 115.700 -0.078 0.000 2.617 219 S HA 0.282 4.717 4.470 -0.059 0.000 0.269 219 S C 1.447 175.995 174.600 -0.086 0.000 1.292 219 S CA 0.157 58.319 58.200 -0.063 0.000 1.010 219 S CB 1.155 64.326 63.200 -0.048 0.000 0.944 219 S HN 1.903 nan 8.310 nan 0.000 0.536 220 S N 1.168 116.833 115.700 -0.058 0.000 2.374 220 S HA -0.218 4.217 4.470 -0.059 0.000 0.227 220 S C 1.621 176.178 174.600 -0.071 0.000 1.037 220 S CA 1.264 59.430 58.200 -0.056 0.000 1.024 220 S CB -0.887 62.295 63.200 -0.030 0.000 0.861 220 S HN 0.883 nan 8.310 nan 0.000 0.456 221 E N 1.637 121.800 120.200 -0.061 0.000 2.208 221 E HA -0.130 4.184 4.350 -0.059 0.000 0.193 221 E C 2.070 178.617 176.600 -0.090 0.000 0.988 221 E CA 0.861 57.225 56.400 -0.059 0.000 0.828 221 E CB -0.717 28.961 29.700 -0.037 0.000 0.763 221 E HN 0.732 nan 8.360 nan 0.000 0.478 222 Q N 0.781 120.504 119.800 -0.128 0.000 2.020 222 Q HA -0.086 4.219 4.340 -0.059 0.000 0.202 222 Q C 2.460 178.240 176.000 -0.367 0.000 0.982 222 Q CA 1.908 57.589 55.803 -0.203 0.000 0.838 222 Q CB -0.035 28.571 28.738 -0.220 0.000 0.899 222 Q HN 0.191 nan 8.270 nan 0.000 0.423 223 V N 1.013 120.685 119.914 -0.404 0.000 2.427 223 V HA -0.239 3.846 4.120 -0.059 0.000 0.248 223 V C 2.199 178.156 176.094 -0.228 0.000 1.051 223 V CA 1.317 63.325 62.300 -0.487 0.000 1.048 223 V CB -0.582 31.061 31.823 -0.300 0.000 0.666 223 V HN 0.333 nan 8.190 nan 0.000 0.456 224 L N -0.305 120.844 121.223 -0.123 0.000 2.079 224 L HA -0.219 4.086 4.340 -0.059 0.000 0.210 224 L C 2.611 179.467 176.870 -0.024 0.000 1.081 224 L CA 1.769 56.584 54.840 -0.042 0.000 0.752 224 L CB -0.517 41.525 42.059 -0.028 0.000 0.896 224 L HN 0.311 nan 8.230 nan 0.000 0.433 225 K N -1.095 119.281 120.400 -0.040 0.000 2.155 225 K HA -0.105 4.180 4.320 -0.059 0.000 0.203 225 K C 2.030 178.636 176.600 0.009 0.000 1.052 225 K CA 0.896 57.174 56.287 -0.015 0.000 0.948 225 K CB -0.130 32.354 32.500 -0.026 0.000 0.728 225 K HN 0.043 nan 8.250 nan 0.000 0.448 226 F N 1.844 121.575 119.950 -0.365 0.000 2.095 226 F HA -0.160 4.342 4.527 -0.043 0.000 0.298 226 F C 2.053 177.692 175.800 -0.268 0.000 1.104 226 F CA 1.341 58.966 58.000 -0.625 0.000 1.232 226 F CB -0.434 37.799 39.000 -1.279 0.000 0.987 226 F HN -0.060 nan 8.300 nan 0.000 0.475 227 R N 0.005 120.568 120.500 0.105 0.000 2.328 227 R HA -0.084 4.221 4.340 -0.059 0.000 0.207 227 R C 1.694 178.075 176.300 0.135 0.000 1.056 227 R CA 0.630 56.876 56.100 0.244 0.000 1.016 227 R CB -0.246 30.172 30.300 0.197 0.000 0.872 227 R HN 0.304 nan 8.270 nan 0.000 0.471 228 K N -0.064 120.374 120.400 0.063 0.000 2.400 228 K HA 0.057 4.342 4.320 -0.059 0.000 0.194 228 K C 0.273 176.876 176.600 0.005 0.000 1.033 228 K CA -0.075 56.227 56.287 0.025 0.000 1.021 228 K CB 0.236 32.735 32.500 -0.002 0.000 0.808 228 K HN -0.060 nan 8.250 nan 0.000 0.505 229 L N 1.688 122.920 121.223 0.015 0.000 2.482 229 L HA 0.012 4.317 4.340 -0.059 0.000 0.273 229 L C 0.053 176.901 176.870 -0.036 0.000 1.228 229 L CA 0.690 55.528 54.840 -0.004 0.000 0.827 229 L CB 0.129 42.226 42.059 0.065 0.000 1.099 229 L HN 0.121 nan 8.230 nan 0.000 0.494 230 N N 1.534 120.205 118.700 -0.049 0.000 2.321 230 N HA 0.254 4.959 4.740 -0.059 0.000 0.299 230 N C 0.412 175.898 175.510 -0.040 0.000 1.048 230 N CA -0.526 52.493 53.050 -0.051 0.000 0.836 230 N CB 1.297 39.783 38.487 -0.002 0.000 1.269 230 N HN 0.434 nan 8.380 nan 0.000 0.486 231 F N 0.441 120.406 119.950 0.024 0.000 2.259 231 F HA -0.084 4.385 4.527 -0.097 0.000 0.298 231 F C 1.675 177.435 175.800 -0.066 0.000 1.088 231 F CA 0.173 58.156 58.000 -0.028 0.000 1.358 231 F CB 0.114 39.107 39.000 -0.011 0.000 1.040 231 F HN 0.521 nan 8.300 nan 0.000 0.505 232 N N 1.140 119.929 118.700 0.149 0.000 2.381 232 N HA 0.169 4.874 4.740 -0.059 0.000 0.254 232 N C 0.192 175.713 175.510 0.018 0.000 1.264 232 N CA 0.118 53.204 53.050 0.060 0.000 0.942 232 N CB 0.665 39.185 38.487 0.055 0.000 1.190 232 N HN 0.025 nan 8.380 nan 0.000 0.495 233 G N -0.851 107.947 108.800 -0.003 0.000 2.528 233 G HA2 0.120 4.045 3.960 -0.059 0.000 0.289 233 G HA3 0.120 4.045 3.960 -0.059 0.000 0.289 233 G C -0.410 174.485 174.900 -0.009 0.000 1.192 233 G CA -0.580 44.511 45.100 -0.014 0.000 0.921 233 G HN 0.739 nan 8.290 nan 0.000 0.512 234 E N -0.572 119.620 120.200 -0.014 0.000 2.452 234 E HA 0.290 4.605 4.350 -0.059 0.000 0.261 234 E C 1.332 177.927 176.600 -0.009 0.000 0.987 234 E CA 1.024 57.417 56.400 -0.012 0.000 0.926 234 E CB 0.055 29.745 29.700 -0.016 0.000 0.934 234 E HN 1.070 nan 8.360 nan 0.000 0.452 235 G N 3.486 112.283 108.800 -0.005 0.000 2.179 235 G HA2 -0.281 3.644 3.960 -0.059 0.000 0.260 235 G HA3 -0.281 3.644 3.960 -0.059 0.000 0.260 235 G C -0.093 174.807 174.900 -0.001 0.000 0.977 235 G CA 0.486 45.584 45.100 -0.004 0.000 0.641 235 G HN 0.592 nan 8.290 nan 0.000 0.533 236 E N 0.495 120.696 120.200 0.002 0.000 2.232 236 E HA 0.514 4.829 4.350 -0.059 0.000 0.264 236 E C -2.457 174.151 176.600 0.014 0.000 0.973 236 E CA -2.193 54.211 56.400 0.006 0.000 0.849 236 E CB 1.111 30.814 29.700 0.006 0.000 1.198 236 E HN 0.093 nan 8.360 nan 0.000 0.407 237 P HA -0.052 nan 4.420 nan 0.000 0.266 237 P C -0.808 176.513 177.300 0.036 0.000 1.195 237 P CA 0.187 63.301 63.100 0.024 0.000 0.768 237 P CB 0.399 32.113 31.700 0.025 0.000 0.838 238 E N 2.087 122.309 120.200 0.036 0.000 2.324 238 E HA 0.006 4.321 4.350 -0.059 0.000 0.271 238 E C -0.428 176.213 176.600 0.068 0.000 1.028 238 E CA -0.011 56.416 56.400 0.044 0.000 0.890 238 E CB 0.272 29.992 29.700 0.033 0.000 1.004 238 E HN 0.338 nan 8.360 nan 0.000 0.431 239 E N 5.656 125.912 120.200 0.093 0.000 2.267 239 E HA 0.181 4.495 4.350 -0.059 0.000 0.248 239 E C -0.764 175.912 176.600 0.127 0.000 0.899 239 E CA -0.553 55.940 56.400 0.154 0.000 0.764 239 E CB 0.734 30.566 29.700 0.219 0.000 1.227 239 E HN 0.578 nan 8.360 nan 0.000 0.421 240 L N 4.260 125.533 121.223 0.084 0.000 2.499 240 L HA 0.102 4.407 4.340 -0.059 0.000 0.273 240 L C 0.918 177.657 176.870 -0.217 0.000 1.195 240 L CA 0.444 55.282 54.840 -0.003 0.000 0.882 240 L CB 0.367 42.458 42.059 0.053 0.000 1.133 240 L HN 0.578 nan 8.230 nan 0.000 0.483 241 M N 6.302 125.631 119.600 -0.452 0.000 2.821 241 M HA 0.261 4.706 4.480 -0.059 0.000 0.305 241 M C -0.663 175.405 176.300 -0.387 0.000 1.466 241 M CA -0.222 54.420 55.300 -1.097 0.000 1.526 241 M CB -0.199 32.014 32.600 -0.645 0.000 1.321 241 M HN 0.458 nan 8.290 nan 0.000 0.492 242 V N 0.648 120.378 119.914 -0.306 0.000 3.130 242 V HA 0.570 4.655 4.120 -0.059 0.000 0.310 242 V C -0.270 175.831 176.094 0.012 0.000 1.158 242 V CA -0.927 61.348 62.300 -0.042 0.000 1.029 242 V CB 1.960 33.889 31.823 0.178 0.000 1.057 242 V HN 0.711 nan 8.190 nan 0.000 0.436 243 D N 2.125 122.562 120.400 0.063 0.000 2.708 243 D HA -0.155 4.449 4.640 -0.059 0.000 0.236 243 D C 0.260 176.430 176.300 -0.218 0.000 1.146 243 D CA 1.367 55.461 54.000 0.157 0.000 0.662 243 D CB -0.873 40.016 40.800 0.148 0.000 1.059 243 D HN 1.065 nan 8.370 nan 0.000 0.428 244 N N 0.303 118.792 118.700 -0.352 0.000 2.802 244 N HA 0.041 4.745 4.740 -0.059 0.000 0.288 244 N C -0.069 175.079 175.510 -0.603 0.000 1.268 244 N CA -0.543 51.894 53.050 -1.022 0.000 1.035 244 N CB -0.435 37.645 38.487 -0.678 0.000 1.353 244 N HN 0.400 nan 8.380 nan 0.000 0.522 245 W N -0.495 120.644 121.300 -0.268 0.000 2.666 245 W HA 0.536 5.160 4.660 -0.060 0.000 0.334 245 W C -0.286 176.356 176.519 0.205 0.000 1.051 245 W CA -1.144 56.232 57.345 0.052 0.000 1.224 245 W CB 0.634 30.133 29.460 0.066 0.000 1.405 245 W HN -0.136 nan 8.180 nan 0.000 0.513 246 R N 4.206 124.942 120.500 0.393 0.000 2.357 246 R HA 0.352 4.657 4.340 -0.059 0.000 0.296 246 R C -2.059 174.400 176.300 0.265 0.000 1.052 246 R CA -1.344 54.877 56.100 0.201 0.000 0.988 246 R CB 1.131 31.573 30.300 0.237 0.000 1.025 246 R HN 0.182 nan 8.270 nan 0.000 0.469 247 P HA 0.089 nan 4.420 nan 0.000 0.274 247 P C -1.043 176.318 177.300 0.101 0.000 1.256 247 P CA -0.385 62.881 63.100 0.277 0.000 0.795 247 P CB 0.536 32.346 31.700 0.183 0.000 1.038 248 A N 1.513 124.375 122.820 0.071 0.000 2.511 248 A HA 0.154 4.439 4.320 -0.059 0.000 0.242 248 A C 0.405 177.971 177.584 -0.031 0.000 1.069 248 A CA 0.218 52.242 52.037 -0.022 0.000 0.763 248 A CB -0.478 18.503 19.000 -0.032 0.000 1.001 248 A HN 0.426 nan 8.150 nan 0.000 0.498 249 Q N 0.915 120.683 119.800 -0.054 0.000 2.297 249 Q HA 0.468 4.773 4.340 -0.059 0.000 0.269 249 Q C -2.564 173.408 176.000 -0.047 0.000 1.051 249 Q CA -2.175 53.605 55.803 -0.038 0.000 0.869 249 Q CB 0.331 29.060 28.738 -0.015 0.000 1.346 249 Q HN 0.466 nan 8.270 nan 0.000 0.457 250 P HA -0.053 nan 4.420 nan 0.000 0.261 250 P C 0.576 177.854 177.300 -0.036 0.000 1.183 250 P CA 0.004 63.084 63.100 -0.034 0.000 0.761 250 P CB 0.430 32.117 31.700 -0.022 0.000 0.785 251 L N 4.174 125.364 121.223 -0.055 0.000 2.093 251 L HA -0.085 4.220 4.340 -0.059 0.000 0.208 251 L C 0.688 177.549 176.870 -0.016 0.000 1.085 251 L CA 1.448 56.249 54.840 -0.064 0.000 0.755 251 L CB -0.880 41.126 42.059 -0.088 0.000 0.904 251 L HN 0.401 nan 8.230 nan 0.000 0.435 252 K N 0.877 121.271 120.400 -0.010 0.000 3.150 252 K HA -0.258 4.026 4.320 -0.059 0.000 0.267 252 K C -0.029 176.579 176.600 0.014 0.000 1.028 252 K CA 0.674 56.965 56.287 0.006 0.000 0.753 252 K CB -2.432 30.079 32.500 0.018 0.000 1.288 252 K HN 0.867 nan 8.250 nan 0.000 0.473 253 N N -1.078 117.625 118.700 0.005 0.000 2.702 253 N HA -0.286 4.419 4.740 -0.059 0.000 0.255 253 N C -0.301 175.226 175.510 0.029 0.000 0.983 253 N CA 1.314 54.371 53.050 0.012 0.000 0.768 253 N CB -0.744 37.750 38.487 0.011 0.000 0.918 253 N HN 0.464 nan 8.380 nan 0.000 0.540 254 R N 0.216 120.739 120.500 0.038 0.000 2.637 254 R HA 0.226 4.530 4.340 -0.059 0.000 0.269 254 R C 0.357 176.689 176.300 0.053 0.000 1.089 254 R CA -0.343 55.799 56.100 0.070 0.000 1.177 254 R CB 0.520 30.891 30.300 0.119 0.000 1.091 254 R HN 0.441 nan 8.270 nan 0.000 0.540 255 Q N 1.841 121.687 119.800 0.077 0.000 2.293 255 Q HA 0.333 4.637 4.340 -0.059 0.000 0.261 255 Q C -1.097 174.967 176.000 0.107 0.000 0.960 255 Q CA -0.472 55.370 55.803 0.065 0.000 0.882 255 Q CB 1.148 29.919 28.738 0.055 0.000 1.275 255 Q HN 0.495 nan 8.270 nan 0.000 0.445 256 I N 4.464 125.081 120.570 0.079 0.000 2.325 256 I HA 0.284 4.419 4.170 -0.059 0.000 0.291 256 I C -0.131 176.073 176.117 0.144 0.000 1.019 256 I CA -0.634 60.748 61.300 0.136 0.000 1.302 256 I CB 0.833 38.856 38.000 0.037 0.000 1.401 256 I HN 0.389 nan 8.210 nan 0.000 0.485 257 K N 5.182 125.693 120.400 0.185 0.000 2.138 257 K HA 0.718 5.002 4.320 -0.059 0.000 0.263 257 K C -0.551 176.119 176.600 0.118 0.000 0.965 257 K CA -0.596 55.752 56.287 0.101 0.000 0.868 257 K CB 2.189 34.719 32.500 0.049 0.000 1.083 257 K HN 0.634 nan 8.250 nan 0.000 0.443 258 A N 0.884 123.670 122.820 -0.057 0.000 2.312 258 A HA 0.313 4.597 4.320 -0.059 0.000 0.326 258 A C 0.882 178.223 177.584 -0.404 0.000 1.172 258 A CA -0.434 51.403 52.037 -0.333 0.000 0.821 258 A CB 0.577 19.143 19.000 -0.723 0.000 1.166 258 A HN 0.727 nan 8.150 nan 0.000 0.493 259 S N 0.852 116.231 115.700 -0.534 0.000 2.603 259 S HA 0.265 4.700 4.470 -0.059 0.000 0.220 259 S C 0.248 174.866 174.600 0.031 0.000 0.967 259 S CA 0.490 58.416 58.200 -0.456 0.000 0.920 259 S CB -0.828 61.730 63.200 -1.071 0.000 0.773 259 S HN 1.062 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.946 119.950 -0.006 0.000 2.286 260 F HA 0.000 4.491 4.527 -0.059 0.000 0.279 260 F CA 0.000 57.962 58.000 -0.062 0.000 1.383 260 F CB 0.000 38.887 39.000 -0.189 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574