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 3dbu_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HSFQVEFDDS 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 RQIKASFK 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 0.000 175.334 175.328 0.010 0.000 0.993 4 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 4 H CB 0.000 29.704 29.762 -0.097 0.000 1.292 5 W N 2.215 123.406 121.300 -0.182 0.000 2.126 5 W HA 0.600 5.275 4.660 0.025 0.000 0.346 5 W C -0.332 176.123 176.519 -0.108 0.000 1.279 5 W CA 0.146 57.391 57.345 -0.167 0.000 1.259 5 W CB -0.079 29.066 29.460 -0.525 0.000 1.133 5 W HN 0.793 nan 8.180 nan 0.000 0.592 6 G N 0.681 109.607 108.800 0.209 0.000 2.529 6 G HA2 0.306 4.258 3.960 -0.012 0.000 0.238 6 G HA3 0.306 4.258 3.960 -0.012 0.000 0.238 6 G C -1.724 173.161 174.900 -0.025 0.000 1.207 6 G CA -0.634 44.427 45.100 -0.064 0.000 0.928 6 G HN 0.452 nan 8.290 nan 0.000 0.495 7 Y N 0.952 121.253 120.300 0.002 0.000 2.588 7 Y HA 0.452 4.987 4.550 -0.025 0.000 0.247 7 Y C 1.634 177.475 175.900 -0.099 0.000 1.157 7 Y CA -0.102 57.992 58.100 -0.010 0.000 1.215 7 Y CB 1.018 39.468 38.460 -0.017 0.000 1.245 7 Y HN 0.668 nan 8.280 nan 0.000 0.534 8 G N 0.729 109.520 108.800 -0.015 0.000 2.535 8 G HA2 0.111 4.064 3.960 -0.012 0.000 0.282 8 G HA3 0.111 4.064 3.960 -0.012 0.000 0.282 8 G C 1.007 175.858 174.900 -0.081 0.000 1.350 8 G CA -0.425 44.652 45.100 -0.039 0.000 1.039 8 G HN 0.152 nan 8.290 nan 0.000 0.509 9 K N -0.947 119.350 120.400 -0.172 0.000 2.155 9 K HA -0.076 4.237 4.320 -0.012 0.000 0.203 9 K C 1.457 177.829 176.600 -0.380 0.000 1.052 9 K CA 1.499 57.606 56.287 -0.300 0.000 0.948 9 K CB -0.236 31.982 32.500 -0.470 0.000 0.728 9 K HN 0.632 nan 8.250 nan 0.000 0.448 10 H N 0.898 119.905 119.070 -0.106 0.000 2.551 10 H HA 0.107 4.654 4.556 -0.015 0.000 0.271 10 H C 0.474 175.439 175.328 -0.606 0.000 0.984 10 H CA 0.530 56.392 56.048 -0.310 0.000 1.164 10 H CB 0.230 29.892 29.762 -0.166 0.000 1.437 10 H HN 0.462 nan 8.280 nan 0.000 0.550 11 N N -0.430 118.128 118.700 -0.236 0.000 2.217 11 N HA 0.103 4.836 4.740 -0.012 0.000 0.239 11 N C 0.483 176.101 175.510 0.180 0.000 1.330 11 N CA 0.104 53.114 53.050 -0.066 0.000 0.838 11 N CB -0.000 38.505 38.487 0.031 0.000 1.287 11 N HN 0.157 nan 8.380 nan 0.000 0.498 12 G N 1.074 109.931 108.800 0.095 0.000 2.543 12 G HA2 0.375 4.328 3.960 -0.012 0.000 0.290 12 G HA3 0.375 4.328 3.960 -0.012 0.000 0.290 12 G C -1.573 173.002 174.900 -0.542 0.000 1.310 12 G CA -1.341 43.722 45.100 -0.062 0.000 1.025 12 G HN -0.111 nan 8.290 nan 0.000 0.502 13 P HA -0.119 nan 4.420 nan 0.000 0.217 13 P C 1.516 178.335 177.300 -0.803 0.000 1.148 13 P CA 1.031 63.070 63.100 -1.769 0.000 0.834 13 P CB 0.281 31.302 31.700 -1.133 0.000 0.783 14 E N -1.888 118.069 120.200 -0.404 0.000 2.418 14 E HA -0.124 4.219 4.350 -0.012 0.000 0.197 14 E C 1.486 178.015 176.600 -0.118 0.000 1.026 14 E CA 0.816 57.083 56.400 -0.222 0.000 0.862 14 E CB -0.508 29.050 29.700 -0.237 0.000 0.799 14 E HN 0.550 nan 8.360 nan 0.000 0.518 15 H N -2.182 116.854 119.070 -0.056 0.000 2.592 15 H HA 0.009 4.559 4.556 -0.011 0.000 0.265 15 H C 1.160 176.535 175.328 0.078 0.000 0.955 15 H CA -0.052 56.011 56.048 0.025 0.000 1.175 15 H CB 0.228 30.032 29.762 0.069 0.000 1.433 15 H HN 0.205 nan 8.280 nan 0.000 0.537 16 W N 1.801 123.159 121.300 0.098 0.000 2.374 16 W HA -0.122 4.531 4.660 -0.011 0.000 0.288 16 W C 2.334 178.899 176.519 0.076 0.000 1.218 16 W CA 1.297 58.701 57.345 0.099 0.000 1.245 16 W CB -1.083 28.390 29.460 0.021 0.000 1.126 16 W HN 0.560 nan 8.180 nan 0.000 0.545 17 H N -1.087 118.156 119.070 0.288 0.000 2.518 17 H HA 0.017 4.566 4.556 -0.012 0.000 0.289 17 H C 1.739 177.134 175.328 0.112 0.000 1.051 17 H CA 1.620 57.774 56.048 0.177 0.000 1.280 17 H CB -0.594 29.225 29.762 0.094 0.000 1.380 17 H HN 0.020 nan 8.280 nan 0.000 0.566 18 K N 0.148 120.234 120.400 -0.523 0.000 2.103 18 K HA -0.085 4.228 4.320 -0.012 0.000 0.204 18 K C 1.116 177.614 176.600 -0.171 0.000 1.052 18 K CA 1.349 57.462 56.287 -0.291 0.000 0.945 18 K CB 0.205 32.542 32.500 -0.272 0.000 0.722 18 K HN 0.430 nan 8.250 nan 0.000 0.443 19 D N -0.633 119.640 120.400 -0.211 0.000 2.301 19 D HA 0.024 4.656 4.640 -0.012 0.000 0.206 19 D C -0.282 175.543 176.300 -0.792 0.000 0.979 19 D CA 0.724 54.424 54.000 -0.500 0.000 0.874 19 D CB 0.460 40.862 40.800 -0.663 0.000 0.968 19 D HN 0.038 nan 8.370 nan 0.000 0.510 20 F N 0.601 120.537 119.950 -0.023 0.000 2.564 20 F HA 0.290 4.809 4.527 -0.015 0.000 0.361 20 F C -1.818 174.005 175.800 0.038 0.000 1.161 20 F CA -1.980 56.005 58.000 -0.025 0.000 1.198 20 F CB 1.814 40.754 39.000 -0.100 0.000 1.424 20 F HN -0.233 nan 8.300 nan 0.000 0.517 21 P HA -0.138 nan 4.420 nan 0.000 0.222 21 P C 1.953 179.334 177.300 0.134 0.000 1.147 21 P CA 1.084 64.267 63.100 0.140 0.000 0.790 21 P CB 0.526 32.275 31.700 0.081 0.000 0.780 22 I N -0.644 120.004 120.570 0.129 0.000 2.850 22 I HA -0.206 3.956 4.170 -0.012 0.000 0.266 22 I C 1.831 178.013 176.117 0.110 0.000 1.257 22 I CA 0.640 62.000 61.300 0.100 0.000 1.465 22 I CB -0.196 37.852 38.000 0.081 0.000 1.091 22 I HN -0.107 nan 8.210 nan 0.000 0.467 23 A N 0.667 123.581 122.820 0.158 0.000 2.032 23 A HA -0.228 4.085 4.320 -0.012 0.000 0.221 23 A C 2.011 179.658 177.584 0.106 0.000 1.165 23 A CA 1.489 53.623 52.037 0.162 0.000 0.645 23 A CB -0.385 18.773 19.000 0.262 0.000 0.807 23 A HN 0.473 nan 8.150 nan 0.000 0.453 24 K N 0.131 120.583 120.400 0.086 0.000 2.500 24 K HA 0.188 4.501 4.320 -0.012 0.000 0.206 24 K C 0.946 177.567 176.600 0.035 0.000 1.034 24 K CA 0.118 56.425 56.287 0.034 0.000 1.179 24 K CB 0.196 32.698 32.500 0.003 0.000 0.884 24 K HN 0.416 nan 8.250 nan 0.000 0.493 25 G N 1.060 109.891 108.800 0.052 0.000 2.683 25 G HA2 -0.066 3.886 3.960 -0.012 0.000 0.260 25 G HA3 -0.066 3.886 3.960 -0.012 0.000 0.260 25 G C 0.572 175.499 174.900 0.045 0.000 1.238 25 G CA -0.362 44.767 45.100 0.049 0.000 0.934 25 G HN 0.112 nan 8.290 nan 0.000 0.534 26 E N -0.554 119.674 120.200 0.047 0.000 2.435 26 E HA -0.029 4.314 4.350 -0.012 0.000 0.195 26 E C 1.349 177.991 176.600 0.069 0.000 1.029 26 E CA 0.398 56.827 56.400 0.048 0.000 0.865 26 E CB 0.263 29.990 29.700 0.044 0.000 0.833 26 E HN 0.657 nan 8.360 nan 0.000 0.510 27 R N 0.326 120.879 120.500 0.087 0.000 2.647 27 R HA 0.240 4.572 4.340 -0.012 0.000 0.295 27 R C -0.154 176.241 176.300 0.158 0.000 1.267 27 R CA -0.394 55.784 56.100 0.131 0.000 1.386 27 R CB 0.294 30.674 30.300 0.132 0.000 1.309 27 R HN -0.235 nan 8.270 nan 0.000 0.692 28 Q N 0.833 120.709 119.800 0.126 0.000 2.260 28 Q HA 0.406 4.738 4.340 -0.012 0.000 0.238 28 Q C -0.431 175.656 176.000 0.145 0.000 0.948 28 Q CA -0.162 55.716 55.803 0.126 0.000 0.895 28 Q CB 2.079 30.865 28.738 0.081 0.000 1.218 28 Q HN 0.354 nan 8.270 nan 0.000 0.470 29 S N 1.732 117.512 115.700 0.132 0.000 2.600 29 S HA 0.659 5.122 4.470 -0.012 0.000 0.300 29 S C -2.336 172.224 174.600 -0.067 0.000 1.087 29 S CA -1.126 57.092 58.200 0.031 0.000 0.965 29 S CB 2.044 65.249 63.200 0.008 0.000 1.089 29 S HN 0.447 nan 8.310 nan 0.000 0.496 30 P HA 0.524 nan 4.420 nan 0.000 0.293 30 P C -1.002 176.103 177.300 -0.324 0.000 1.304 30 P CA -0.451 62.301 63.100 -0.579 0.000 0.767 30 P CB 0.567 31.769 31.700 -0.831 0.000 1.247 31 V N -4.404 115.316 119.914 -0.324 0.000 3.130 31 V HA 0.546 4.659 4.120 -0.012 0.000 0.310 31 V C -0.869 175.137 176.094 -0.148 0.000 1.158 31 V CA -1.112 61.050 62.300 -0.229 0.000 1.029 31 V CB 1.485 33.084 31.823 -0.374 0.000 1.057 31 V HN 0.423 nan 8.190 nan 0.000 0.436 32 D N 1.083 121.397 120.400 -0.144 0.000 2.308 32 D HA 0.441 5.073 4.640 -0.012 0.000 0.251 32 D C -0.353 175.833 176.300 -0.189 0.000 1.127 32 D CA -0.063 53.861 54.000 -0.126 0.000 0.876 32 D CB 0.866 41.601 40.800 -0.108 0.000 1.176 32 D HN 0.641 nan 8.370 nan 0.000 0.446 33 I N 3.382 123.813 120.570 -0.231 0.000 2.297 33 I HA 0.126 4.288 4.170 -0.012 0.000 0.291 33 I C -0.025 175.887 176.117 -0.341 0.000 1.033 33 I CA -0.563 60.502 61.300 -0.393 0.000 1.253 33 I CB 1.000 38.574 38.000 -0.710 0.000 1.396 33 I HN 0.365 nan 8.210 nan 0.000 0.476 34 D N 5.147 125.399 120.400 -0.246 0.000 2.365 34 D HA 0.038 4.671 4.640 -0.012 0.000 0.237 34 D C 1.415 177.618 176.300 -0.161 0.000 1.190 34 D CA -0.287 53.622 54.000 -0.152 0.000 0.867 34 D CB 1.172 41.928 40.800 -0.074 0.000 1.050 34 D HN 0.649 nan 8.370 nan 0.000 0.491 35 T N 1.090 115.526 114.554 -0.197 0.000 3.007 35 T HA -0.160 4.183 4.350 -0.012 0.000 0.270 35 T C 1.351 175.932 174.700 -0.200 0.000 1.107 35 T CA 0.972 62.973 62.100 -0.165 0.000 1.118 35 T CB -0.218 68.567 68.868 -0.139 0.000 0.889 35 T HN 0.464 nan 8.240 nan 0.000 0.506 36 H N 1.132 120.214 119.070 0.021 0.000 2.544 36 H HA 0.163 4.712 4.556 -0.012 0.000 0.269 36 H C 2.426 177.760 175.328 0.010 0.000 0.970 36 H CA 1.606 57.666 56.048 0.020 0.000 1.219 36 H CB 0.186 29.953 29.762 0.009 0.000 1.421 36 H HN 0.679 nan 8.280 nan 0.000 0.555 37 T N -2.335 112.266 114.554 0.078 0.000 3.044 37 T HA 0.438 4.781 4.350 -0.012 0.000 0.260 37 T C 0.976 175.692 174.700 0.026 0.000 1.019 37 T CA -0.000 62.127 62.100 0.046 0.000 0.921 37 T CB 0.057 68.939 68.868 0.024 0.000 1.053 37 T HN 0.228 nan 8.240 nan 0.000 0.533 38 A N 1.631 124.462 122.820 0.019 0.000 2.498 38 A HA 0.514 4.826 4.320 -0.012 0.000 0.239 38 A C 0.242 177.863 177.584 0.062 0.000 1.068 38 A CA -0.344 51.724 52.037 0.051 0.000 0.766 38 A CB 0.075 19.147 19.000 0.119 0.000 1.003 38 A HN 0.519 nan 8.150 nan 0.000 0.497 39 K N 1.971 122.408 120.400 0.062 0.000 2.234 39 K HA 0.320 4.633 4.320 -0.012 0.000 0.277 39 K C -0.745 175.882 176.600 0.044 0.000 1.038 39 K CA -0.421 55.894 56.287 0.048 0.000 0.888 39 K CB 0.335 32.851 32.500 0.027 0.000 1.091 39 K HN 0.592 nan 8.250 nan 0.000 0.467 40 Y N 3.566 123.808 120.300 -0.097 0.000 2.632 40 Y HA 0.104 4.647 4.550 -0.013 0.000 0.329 40 Y C -0.596 175.249 175.900 -0.092 0.000 1.174 40 Y CA 0.016 58.026 58.100 -0.149 0.000 1.469 40 Y CB 0.531 38.900 38.460 -0.152 0.000 1.242 40 Y HN 0.642 nan 8.280 nan 0.000 0.540 41 D N 8.780 128.785 120.400 -0.657 0.000 2.446 41 D HA 0.316 4.949 4.640 -0.012 0.000 0.251 41 D C -2.298 173.530 176.300 -0.786 0.000 1.137 41 D CA -2.441 51.215 54.000 -0.574 0.000 0.890 41 D CB 1.629 42.286 40.800 -0.239 0.000 1.071 41 D HN 0.318 nan 8.370 nan 0.000 0.528 42 P HA -0.066 nan 4.420 nan 0.000 0.234 42 P C 1.200 178.365 177.300 -0.226 0.000 1.167 42 P CA 0.559 63.335 63.100 -0.540 0.000 0.763 42 P CB 0.163 31.688 31.700 -0.292 0.000 0.835 43 S N -1.391 114.188 115.700 -0.201 0.000 2.489 43 S HA -0.010 4.452 4.470 -0.012 0.000 0.228 43 S C 0.815 175.376 174.600 -0.065 0.000 0.995 43 S CA 0.076 58.216 58.200 -0.100 0.000 0.934 43 S CB -1.128 62.025 63.200 -0.080 0.000 0.771 43 S HN 0.046 nan 8.310 nan 0.000 0.522 44 L N 1.805 122.978 121.223 -0.084 0.000 2.426 44 L HA 0.327 4.659 4.340 -0.012 0.000 0.271 44 L C 0.427 177.322 176.870 0.040 0.000 1.169 44 L CA -0.353 54.488 54.840 0.002 0.000 0.836 44 L CB 0.605 42.665 42.059 0.001 0.000 1.112 44 L HN 0.104 nan 8.230 nan 0.000 0.465 45 K N 3.527 123.976 120.400 0.082 0.000 2.090 45 K HA 0.355 4.668 4.320 -0.012 0.000 0.250 45 K C -2.304 174.379 176.600 0.138 0.000 1.004 45 K CA -1.334 54.996 56.287 0.072 0.000 0.919 45 K CB 0.668 33.188 32.500 0.033 0.000 1.045 45 K HN 0.226 nan 8.250 nan 0.000 0.471 46 P HA 0.004 nan 4.420 nan 0.000 0.269 46 P C -0.664 176.666 177.300 0.051 0.000 1.215 46 P CA -0.049 63.120 63.100 0.114 0.000 0.780 46 P CB 0.433 32.160 31.700 0.045 0.000 0.898 47 L N 1.282 122.518 121.223 0.023 0.000 2.439 47 L HA 0.172 4.505 4.340 -0.012 0.000 0.269 47 L C 0.880 177.673 176.870 -0.128 0.000 1.179 47 L CA 0.385 55.140 54.840 -0.141 0.000 0.828 47 L CB 0.476 42.395 42.059 -0.232 0.000 1.106 47 L HN 0.366 nan 8.230 nan 0.000 0.467 48 S N 2.429 118.032 115.700 -0.162 0.000 2.594 48 S HA 0.439 4.902 4.470 -0.012 0.000 0.322 48 S C -0.659 173.810 174.600 -0.219 0.000 1.085 48 S CA -0.664 57.444 58.200 -0.154 0.000 1.116 48 S CB 0.719 63.853 63.200 -0.110 0.000 0.979 48 S HN 0.276 nan 8.310 nan 0.000 0.465 49 V N 5.152 124.900 119.914 -0.277 0.000 2.333 49 V HA 0.430 4.542 4.120 -0.012 0.000 0.274 49 V C 0.011 175.872 176.094 -0.388 0.000 1.028 49 V CA -0.464 61.557 62.300 -0.466 0.000 0.851 49 V CB 1.239 32.698 31.823 -0.607 0.000 1.000 49 V HN 0.849 nan 8.190 nan 0.000 0.456 50 S N 5.162 120.697 115.700 -0.274 0.000 2.516 50 S HA 0.459 4.921 4.470 -0.012 0.000 0.268 50 S C -0.296 174.375 174.600 0.118 0.000 1.251 50 S CA -0.363 57.785 58.200 -0.087 0.000 1.153 50 S CB 0.186 63.367 63.200 -0.033 0.000 1.009 50 S HN 0.654 nan 8.310 nan 0.000 0.479 51 Y N 1.531 121.811 120.300 -0.032 0.000 2.584 51 Y HA 0.148 4.692 4.550 -0.010 0.000 0.254 51 Y C 1.887 177.777 175.900 -0.016 0.000 1.177 51 Y CA -1.379 56.702 58.100 -0.033 0.000 1.216 51 Y CB -0.126 38.308 38.460 -0.044 0.000 1.172 51 Y HN 0.628 nan 8.280 nan 0.000 0.529 52 D N -0.339 120.138 120.400 0.128 0.000 2.219 52 D HA -0.147 4.486 4.640 -0.012 0.000 0.205 52 D C 0.577 176.916 176.300 0.066 0.000 0.970 52 D CA 1.076 55.119 54.000 0.072 0.000 0.851 52 D CB 0.350 41.172 40.800 0.037 0.000 0.943 52 D HN 0.201 nan 8.370 nan 0.000 0.488 53 Q N 0.446 120.289 119.800 0.073 0.000 2.189 53 Q HA 0.350 4.683 4.340 -0.012 0.000 0.221 53 Q C 0.073 176.121 176.000 0.081 0.000 0.848 53 Q CA -0.272 55.569 55.803 0.064 0.000 1.007 53 Q CB 0.844 29.613 28.738 0.051 0.000 1.116 53 Q HN 0.319 nan 8.270 nan 0.000 0.481 54 A N 0.905 123.780 122.820 0.091 0.000 2.531 54 A HA 0.281 4.593 4.320 -0.012 0.000 0.236 54 A C 0.073 177.785 177.584 0.213 0.000 1.062 54 A CA 0.503 52.614 52.037 0.122 0.000 0.760 54 A CB 0.285 19.309 19.000 0.040 0.000 0.995 54 A HN 0.110 nan 8.150 nan 0.000 0.501 55 T N 2.426 117.162 114.554 0.303 0.000 2.934 55 T HA 0.439 4.782 4.350 -0.012 0.000 0.328 55 T C 0.185 175.004 174.700 0.199 0.000 1.068 55 T CA -0.082 62.149 62.100 0.218 0.000 1.018 55 T CB 0.515 69.460 68.868 0.128 0.000 1.009 55 T HN 0.937 nan 8.240 nan 0.000 0.471 56 S N 3.216 118.936 115.700 0.033 0.000 2.592 56 S HA 0.522 4.985 4.470 -0.012 0.000 0.271 56 S C 0.853 175.334 174.600 -0.199 0.000 1.326 56 S CA -0.774 57.171 58.200 -0.426 0.000 1.024 56 S CB 0.916 63.879 63.200 -0.396 0.000 0.921 56 S HN 0.574 nan 8.310 nan 0.000 0.527 57 L N 0.655 121.750 121.223 -0.213 0.000 2.588 57 L HA 0.416 4.748 4.340 -0.012 0.000 0.194 57 L C 0.901 177.746 176.870 -0.042 0.000 1.070 57 L CA -0.124 54.663 54.840 -0.088 0.000 0.852 57 L CB 0.034 42.053 42.059 -0.066 0.000 1.199 57 L HN 0.881 nan 8.230 nan 0.000 0.486 58 R N -0.386 120.077 120.500 -0.062 0.000 2.712 58 R HA 0.574 4.907 4.340 -0.012 0.000 0.272 58 R C -1.564 174.682 176.300 -0.089 0.000 1.032 58 R CA -0.713 55.379 56.100 -0.014 0.000 0.874 58 R CB 1.903 32.184 30.300 -0.032 0.000 1.256 58 R HN -0.033 nan 8.270 nan 0.000 0.468 59 I N 1.903 122.399 120.570 -0.124 0.000 2.530 59 I HA 0.596 4.759 4.170 -0.012 0.000 0.297 59 I C -1.658 174.373 176.117 -0.144 0.000 1.011 59 I CA -1.479 59.671 61.300 -0.250 0.000 1.107 59 I CB 1.958 39.629 38.000 -0.548 0.000 1.285 59 I HN 0.709 nan 8.210 nan 0.000 0.436 60 L N 7.506 128.678 121.223 -0.084 0.000 2.431 60 L HA 0.530 4.863 4.340 -0.012 0.000 0.266 60 L C -1.364 175.526 176.870 0.034 0.000 0.978 60 L CA -0.357 54.463 54.840 -0.034 0.000 0.822 60 L CB 1.809 43.850 42.059 -0.031 0.000 1.310 60 L HN 0.609 nan 8.230 nan 0.000 0.409 61 N N 2.529 121.246 118.700 0.029 0.000 2.406 61 N HA 0.145 4.877 4.740 -0.012 0.000 0.251 61 N C -0.131 175.412 175.510 0.055 0.000 1.069 61 N CA -0.072 53.021 53.050 0.072 0.000 0.947 61 N CB 0.684 39.193 38.487 0.037 0.000 1.111 61 N HN 0.829 nan 8.380 nan 0.000 0.497 62 N N 2.894 121.643 118.700 0.082 0.000 2.270 62 N HA 0.166 4.898 4.740 -0.012 0.000 0.198 62 N C 1.036 176.579 175.510 0.055 0.000 1.117 62 N CA 0.327 53.421 53.050 0.073 0.000 0.845 62 N CB 0.259 38.801 38.487 0.093 0.000 0.980 62 N HN 0.608 nan 8.380 nan 0.000 0.486 63 G N -0.499 108.307 108.800 0.009 0.000 2.195 63 G HA2 -0.310 3.642 3.960 -0.012 0.000 0.246 63 G HA3 -0.310 3.642 3.960 -0.012 0.000 0.246 63 G C 0.512 175.251 174.900 -0.268 0.000 0.984 63 G CA 0.520 45.527 45.100 -0.154 0.000 0.633 63 G HN 0.596 nan 8.290 nan 0.000 0.525 64 H N -0.334 118.845 119.070 0.181 0.000 3.622 64 H HA 0.541 5.113 4.556 0.028 0.000 0.259 64 H C 0.935 176.398 175.328 0.224 0.000 1.145 64 H CA 0.969 57.207 56.048 0.317 0.000 1.178 64 H CB 1.175 31.093 29.762 0.260 0.000 1.542 64 H HN 0.923 nan 8.280 nan 0.000 0.586 65 S N -0.199 115.634 115.700 0.221 0.000 2.656 65 S HA 0.398 4.861 4.470 -0.012 0.000 0.265 65 S C -1.601 173.117 174.600 0.197 0.000 1.132 65 S CA -1.127 57.144 58.200 0.119 0.000 0.819 65 S CB 0.603 63.771 63.200 -0.054 0.000 1.119 65 S HN 0.162 nan 8.310 nan 0.000 0.476 66 F N 0.579 120.639 119.950 0.182 0.000 2.507 66 F HA 0.880 5.387 4.527 -0.033 0.000 0.327 66 F C -0.375 175.459 175.800 0.057 0.000 1.068 66 F CA -0.785 57.247 58.000 0.053 0.000 0.965 66 F CB 1.476 40.447 39.000 -0.049 0.000 1.192 66 F HN 0.894 nan 8.300 nan 0.000 0.476 67 Q N 1.489 121.336 119.800 0.078 0.000 2.372 67 Q HA 0.736 5.068 4.340 -0.012 0.000 0.273 67 Q C -2.114 173.776 176.000 -0.184 0.000 1.078 67 Q CA -1.220 54.541 55.803 -0.069 0.000 0.806 67 Q CB 2.533 31.247 28.738 -0.039 0.000 1.332 67 Q HN 0.653 nan 8.270 nan 0.000 0.435 68 V N 2.090 121.720 119.914 -0.474 0.000 2.394 68 V HA 0.313 4.425 4.120 -0.012 0.000 0.282 68 V C -0.391 175.429 176.094 -0.457 0.000 1.031 68 V CA -0.431 61.502 62.300 -0.612 0.000 0.881 68 V CB 1.355 32.532 31.823 -1.077 0.000 0.982 68 V HN 0.786 nan 8.190 nan 0.000 0.451 69 E N 3.581 123.561 120.200 -0.366 0.000 2.202 69 E HA 0.622 4.965 4.350 -0.012 0.000 0.272 69 E C -1.474 174.898 176.600 -0.381 0.000 0.951 69 E CA -0.416 55.855 56.400 -0.215 0.000 0.813 69 E CB 2.089 31.714 29.700 -0.125 0.000 1.151 69 E HN 0.489 nan 8.360 nan 0.000 0.398 70 F N 0.555 120.494 119.950 -0.018 0.000 2.556 70 F HA 0.180 4.700 4.527 -0.011 0.000 0.327 70 F C 0.257 176.075 175.800 0.030 0.000 1.059 70 F CA -1.062 56.948 58.000 0.017 0.000 0.953 70 F CB 1.256 40.261 39.000 0.008 0.000 1.227 70 F HN 0.310 nan 8.300 nan 0.000 0.478 71 D N 1.470 121.994 120.400 0.207 0.000 2.358 71 D HA 0.077 4.709 4.640 -0.012 0.000 0.258 71 D C -0.124 176.285 176.300 0.181 0.000 1.223 71 D CA -0.063 54.029 54.000 0.152 0.000 0.886 71 D CB 0.497 41.364 40.800 0.111 0.000 1.120 71 D HN 0.533 nan 8.370 nan 0.000 0.482 72 D N 1.019 121.537 120.400 0.197 0.000 2.593 72 D HA -0.037 4.596 4.640 -0.012 0.000 0.241 72 D C 0.908 177.358 176.300 0.250 0.000 1.257 72 D CA -0.212 53.931 54.000 0.238 0.000 0.828 72 D CB -0.410 40.635 40.800 0.407 0.000 1.049 72 D HN 0.213 nan 8.370 nan 0.000 0.490 73 S N -0.946 114.859 115.700 0.175 0.000 2.515 73 S HA -0.022 4.441 4.470 -0.012 0.000 0.231 73 S C 0.744 175.414 174.600 0.118 0.000 0.987 73 S CA 0.289 58.579 58.200 0.151 0.000 0.936 73 S CB -0.069 63.194 63.200 0.104 0.000 0.766 73 S HN 0.324 nan 8.310 nan 0.000 0.528 74 Q N -0.269 119.585 119.800 0.091 0.000 2.534 74 Q HA 0.294 4.627 4.340 -0.012 0.000 0.290 74 Q C -1.904 174.106 176.000 0.018 0.000 0.991 74 Q CA -0.909 54.924 55.803 0.050 0.000 0.783 74 Q CB 1.182 29.946 28.738 0.045 0.000 1.470 74 Q HN 0.052 nan 8.270 nan 0.000 0.406 75 D N 1.750 122.145 120.400 -0.009 0.000 2.598 75 D HA 0.041 4.674 4.640 -0.012 0.000 0.231 75 D C 0.309 176.611 176.300 0.003 0.000 1.127 75 D CA 0.644 54.627 54.000 -0.027 0.000 1.126 75 D CB 0.320 41.097 40.800 -0.038 0.000 1.124 75 D HN 0.264 nan 8.370 nan 0.000 0.485 76 K N 0.257 120.670 120.400 0.021 0.000 2.121 76 K HA 0.203 4.515 4.320 -0.012 0.000 0.203 76 K C 0.611 177.244 176.600 0.055 0.000 1.041 76 K CA 0.385 56.698 56.287 0.042 0.000 0.969 76 K CB 0.553 33.090 32.500 0.062 0.000 0.799 76 K HN 0.156 nan 8.250 nan 0.000 0.456 77 A N 1.829 124.676 122.820 0.046 0.000 2.323 77 A HA 0.496 4.809 4.320 -0.012 0.000 0.305 77 A C -0.597 177.075 177.584 0.147 0.000 1.275 77 A CA -0.643 51.448 52.037 0.090 0.000 0.804 77 A CB 0.683 19.604 19.000 -0.132 0.000 1.152 77 A HN 0.049 nan 8.150 nan 0.000 0.487 78 V N 0.462 120.499 119.914 0.206 0.000 3.130 78 V HA 0.909 5.022 4.120 -0.012 0.000 0.310 78 V C -1.218 174.932 176.094 0.094 0.000 1.158 78 V CA -1.025 61.361 62.300 0.143 0.000 1.029 78 V CB 1.760 33.596 31.823 0.023 0.000 1.057 78 V HN 0.981 nan 8.190 nan 0.000 0.436 79 L N 3.005 124.229 121.223 0.002 0.000 2.362 79 L HA 0.886 5.218 4.340 -0.012 0.000 0.275 79 L C -0.298 176.486 176.870 -0.144 0.000 0.998 79 L CA -0.037 54.681 54.840 -0.204 0.000 0.820 79 L CB 1.469 43.190 42.059 -0.563 0.000 1.270 79 L HN 1.112 nan 8.230 nan 0.000 0.415 80 K N 3.001 123.303 120.400 -0.164 0.000 2.367 80 K HA 0.903 5.216 4.320 -0.012 0.000 0.272 80 K C -0.051 176.460 176.600 -0.148 0.000 1.046 80 K CA -0.491 55.728 56.287 -0.113 0.000 0.895 80 K CB 0.744 33.211 32.500 -0.056 0.000 1.512 80 K HN 0.980 nan 8.250 nan 0.000 0.433 81 G N -0.572 108.167 108.800 -0.101 0.000 2.593 81 G HA2 0.124 4.077 3.960 -0.012 0.000 0.237 81 G HA3 0.124 4.077 3.960 -0.012 0.000 0.237 81 G C 0.591 175.418 174.900 -0.122 0.000 1.312 81 G CA 0.766 45.812 45.100 -0.090 0.000 0.896 81 G HN 1.731 nan 8.290 nan 0.000 0.574 82 G N -0.798 107.953 108.800 -0.081 0.000 2.596 82 G HA2 -0.024 3.928 3.960 -0.012 0.000 0.295 82 G HA3 -0.024 3.928 3.960 -0.012 0.000 0.295 82 G C -0.451 174.445 174.900 -0.007 0.000 1.240 82 G CA 1.646 46.703 45.100 -0.072 0.000 0.985 82 G HN 1.567 nan 8.290 nan 0.000 0.555 83 P HA 0.271 nan 4.420 nan 0.000 0.255 83 P C 0.662 177.933 177.300 -0.049 0.000 1.248 83 P CA 0.228 63.326 63.100 -0.003 0.000 0.807 83 P CB 0.028 31.744 31.700 0.026 0.000 1.150 84 L N 0.139 121.298 121.223 -0.108 0.000 2.375 84 L HA 0.352 4.684 4.340 -0.012 0.000 0.271 84 L C 0.176 177.054 176.870 0.013 0.000 1.107 84 L CA -0.285 54.499 54.840 -0.094 0.000 0.806 84 L CB 0.421 42.325 42.059 -0.258 0.000 1.146 84 L HN -0.243 nan 8.230 nan 0.000 0.447 85 D N 1.295 121.752 120.400 0.095 0.000 2.381 85 D HA 0.603 5.236 4.640 -0.012 0.000 0.235 85 D C 0.133 176.501 176.300 0.114 0.000 1.068 85 D CA 0.575 54.622 54.000 0.077 0.000 0.832 85 D CB 1.398 42.227 40.800 0.048 0.000 1.101 85 D HN 0.756 nan 8.370 nan 0.000 0.515 86 G N 1.729 110.565 108.800 0.061 0.000 2.483 86 G HA2 -0.072 3.881 3.960 -0.012 0.000 0.521 86 G HA3 -0.072 3.881 3.960 -0.012 0.000 0.521 86 G C -0.685 174.254 174.900 0.065 0.000 1.278 86 G CA -0.916 44.189 45.100 0.008 0.000 0.965 86 G HN 0.410 nan 8.290 nan 0.000 0.504 87 T N 0.900 115.422 114.554 -0.053 0.000 2.779 87 T HA 0.623 4.966 4.350 -0.012 0.000 0.280 87 T C -1.140 173.467 174.700 -0.155 0.000 0.987 87 T CA -0.013 62.062 62.100 -0.042 0.000 0.966 87 T CB 1.093 69.900 68.868 -0.102 0.000 0.933 87 T HN 0.484 nan 8.240 nan 0.000 0.442 88 Y N 1.917 122.116 120.300 -0.167 0.000 2.335 88 Y HA 0.470 5.012 4.550 -0.014 0.000 0.338 88 Y C 0.844 176.644 175.900 -0.167 0.000 0.977 88 Y CA -1.090 56.906 58.100 -0.173 0.000 1.114 88 Y CB 1.192 39.585 38.460 -0.113 0.000 1.182 88 Y HN 0.341 nan 8.280 nan 0.000 0.463 89 R N 2.705 123.021 120.500 -0.306 0.000 2.297 89 R HA 0.350 4.683 4.340 -0.012 0.000 0.308 89 R C -0.901 175.347 176.300 -0.086 0.000 1.029 89 R CA -1.151 54.784 56.100 -0.276 0.000 0.929 89 R CB 1.198 31.143 30.300 -0.591 0.000 1.046 89 R HN 0.558 nan 8.270 nan 0.000 0.461 90 L N 4.415 125.623 121.223 -0.024 0.000 2.462 90 L HA 0.064 4.396 4.340 -0.012 0.000 0.272 90 L C 0.556 177.380 176.870 -0.077 0.000 1.166 90 L CA 0.902 55.569 54.840 -0.289 0.000 0.880 90 L CB 0.469 42.206 42.059 -0.537 0.000 1.142 90 L HN 0.806 nan 8.230 nan 0.000 0.473 91 I N 2.458 123.044 120.570 0.027 0.000 3.971 91 I HA 0.202 4.364 4.170 -0.012 0.000 0.303 91 I C -0.304 175.921 176.117 0.180 0.000 1.233 91 I CA 0.015 61.417 61.300 0.169 0.000 1.346 91 I CB 0.290 38.408 38.000 0.196 0.000 1.273 91 I HN 0.884 nan 8.210 nan 0.000 0.448 92 Q N 0.540 120.419 119.800 0.130 0.000 2.578 92 Q HA 0.406 4.739 4.340 -0.012 0.000 0.284 92 Q C -1.278 174.840 176.000 0.197 0.000 0.960 92 Q CA -0.830 55.081 55.803 0.180 0.000 0.809 92 Q CB 1.479 30.251 28.738 0.057 0.000 1.462 92 Q HN 0.169 nan 8.270 nan 0.000 0.392 93 F N -1.165 118.887 119.950 0.170 0.000 2.593 93 F HA 0.913 5.437 4.527 -0.006 0.000 0.320 93 F C -0.645 175.123 175.800 -0.052 0.000 1.060 93 F CA -0.638 57.353 58.000 -0.015 0.000 0.940 93 F CB 1.867 40.821 39.000 -0.077 0.000 1.268 93 F HN 0.876 nan 8.300 nan 0.000 0.475 94 H N -0.816 118.264 119.070 0.017 0.000 2.933 94 H HA 0.619 5.171 4.556 -0.008 0.000 0.310 94 H C -2.303 172.768 175.328 -0.429 0.000 1.351 94 H CA -1.170 54.740 56.048 -0.230 0.000 1.137 94 H CB 1.700 31.362 29.762 -0.166 0.000 1.853 94 H HN 0.665 nan 8.280 nan 0.000 0.539 95 F N -0.055 119.751 119.950 -0.239 0.000 2.593 95 F HA 0.462 4.977 4.527 -0.020 0.000 0.320 95 F C 0.148 175.888 175.800 -0.100 0.000 1.060 95 F CA -0.659 57.287 58.000 -0.091 0.000 0.940 95 F CB 1.988 40.969 39.000 -0.031 0.000 1.268 95 F HN 0.409 nan 8.300 nan 0.000 0.475 96 H N 0.236 119.564 119.070 0.430 0.000 2.572 96 H HA 0.415 4.967 4.556 -0.006 0.000 0.359 96 H C -1.371 174.252 175.328 0.491 0.000 1.134 96 H CA -0.857 55.350 56.048 0.266 0.000 1.187 96 H CB 2.189 32.085 29.762 0.223 0.000 1.597 96 H HN 0.816 nan 8.280 nan 0.000 0.524 97 W N 1.084 122.627 121.300 0.406 0.000 2.988 97 W HA 0.659 5.300 4.660 -0.031 0.000 0.355 97 W C -0.896 175.850 176.519 0.378 0.000 1.233 97 W CA -1.324 56.242 57.345 0.368 0.000 1.176 97 W CB 0.470 30.186 29.460 0.425 0.000 1.477 97 W HN 0.707 nan 8.180 nan 0.000 0.582 98 G N -0.286 108.833 108.800 0.532 0.000 2.667 98 G HA2 0.440 4.393 3.960 -0.012 0.000 0.310 98 G HA3 0.440 4.393 3.960 -0.012 0.000 0.310 98 G C 0.171 175.317 174.900 0.409 0.000 1.259 98 G CA -0.432 44.924 45.100 0.427 0.000 1.019 98 G HN 0.920 nan 8.290 nan 0.000 0.496 99 S N -1.417 114.474 115.700 0.318 0.000 2.501 99 S HA 0.270 4.733 4.470 -0.012 0.000 0.220 99 S C 0.635 175.347 174.600 0.187 0.000 0.997 99 S CA 0.113 58.460 58.200 0.245 0.000 0.919 99 S CB -0.274 63.045 63.200 0.198 0.000 0.778 99 S HN 0.298 nan 8.310 nan 0.000 0.523 100 L N 0.837 122.164 121.223 0.173 0.000 2.350 100 L HA 0.513 4.846 4.340 -0.012 0.000 0.260 100 L C -0.005 176.924 176.870 0.098 0.000 1.015 100 L CA -0.855 54.054 54.840 0.115 0.000 0.821 100 L CB 1.459 43.575 42.059 0.094 0.000 1.370 100 L HN -0.203 nan 8.230 nan 0.000 0.416 101 D N 1.216 121.653 120.400 0.062 0.000 2.310 101 D HA -0.063 4.569 4.640 -0.012 0.000 0.212 101 D C 1.645 177.958 176.300 0.023 0.000 0.965 101 D CA 1.105 55.134 54.000 0.048 0.000 0.879 101 D CB 0.148 40.964 40.800 0.027 0.000 0.921 101 D HN 0.801 nan 8.370 nan 0.000 0.510 102 G N -0.003 108.800 108.800 0.006 0.000 3.088 102 G HA2 0.034 3.986 3.960 -0.012 0.000 0.212 102 G HA3 0.034 3.986 3.960 -0.012 0.000 0.212 102 G C 0.395 175.248 174.900 -0.079 0.000 1.173 102 G CA -0.128 44.947 45.100 -0.042 0.000 0.779 102 G HN 0.314 nan 8.290 nan 0.000 0.540 103 Q N -3.154 116.610 119.800 -0.059 0.000 2.534 103 Q HA 0.605 4.938 4.340 -0.012 0.000 0.290 103 Q C 0.087 175.970 176.000 -0.196 0.000 0.991 103 Q CA -0.516 55.162 55.803 -0.207 0.000 0.783 103 Q CB 1.482 30.128 28.738 -0.154 0.000 1.470 103 Q HN 0.392 nan 8.270 nan 0.000 0.406 104 G N 0.488 108.942 108.800 -0.577 0.000 3.110 104 G HA2 -0.164 3.789 3.960 -0.012 0.000 0.205 104 G HA3 -0.164 3.789 3.960 -0.012 0.000 0.205 104 G C 0.081 174.869 174.900 -0.186 0.000 1.019 104 G CA 0.102 45.037 45.100 -0.275 0.000 0.826 104 G HN 1.111 nan 8.290 nan 0.000 0.481 105 S N 0.399 116.015 115.700 -0.140 0.000 2.603 105 S HA 0.607 5.069 4.470 -0.012 0.000 0.268 105 S C 0.841 175.435 174.600 -0.009 0.000 1.317 105 S CA 0.576 58.848 58.200 0.120 0.000 1.012 105 S CB 2.042 65.473 63.200 0.385 0.000 0.926 105 S HN 0.345 nan 8.310 nan 0.000 0.539 106 E N 0.610 120.901 120.200 0.151 0.000 2.065 106 E HA 0.041 4.384 4.350 -0.012 0.000 0.191 106 E C -0.076 176.504 176.600 -0.033 0.000 0.960 106 E CA 0.411 56.844 56.400 0.056 0.000 0.824 106 E CB -0.239 29.441 29.700 -0.034 0.000 0.793 106 E HN 0.773 nan 8.360 nan 0.000 0.459 107 H N 0.829 120.003 119.070 0.173 0.000 2.690 107 H HA 0.103 4.651 4.556 -0.013 0.000 0.365 107 H C 0.163 175.622 175.328 0.217 0.000 1.142 107 H CA 0.595 56.751 56.048 0.179 0.000 1.417 107 H CB 0.801 30.715 29.762 0.252 0.000 1.446 107 H HN 0.045 nan 8.280 nan 0.000 0.599 108 T N -1.158 113.497 114.554 0.168 0.000 2.916 108 T HA 0.621 4.963 4.350 -0.012 0.000 0.292 108 T C -0.847 173.818 174.700 -0.058 0.000 1.055 108 T CA -1.032 61.068 62.100 -0.001 0.000 1.009 108 T CB 1.261 70.079 68.868 -0.083 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.302 122.127 119.914 -0.148 0.000 2.407 109 V HA 0.347 4.459 4.120 -0.012 0.000 0.291 109 V C -0.509 175.494 176.094 -0.150 0.000 1.018 109 V CA -0.681 61.512 62.300 -0.178 0.000 0.842 109 V CB 0.883 32.636 31.823 -0.117 0.000 0.996 109 V HN 1.114 nan 8.190 nan 0.000 0.426 110 D N 4.933 125.246 120.400 -0.146 0.000 2.686 110 D HA -0.188 4.444 4.640 -0.012 0.000 0.235 110 D C 1.045 177.290 176.300 -0.092 0.000 1.160 110 D CA 0.943 54.888 54.000 -0.092 0.000 0.645 110 D CB -0.454 40.313 40.800 -0.054 0.000 1.039 110 D HN 0.857 nan 8.370 nan 0.000 0.423 111 K N -2.835 117.501 120.400 -0.106 0.000 3.529 111 K HA -0.276 4.037 4.320 -0.012 0.000 0.313 111 K C 0.598 177.111 176.600 -0.144 0.000 1.316 111 K CA 1.286 57.510 56.287 -0.105 0.000 0.988 111 K CB -1.323 31.131 32.500 -0.077 0.000 1.252 111 K HN 0.587 nan 8.250 nan 0.000 0.438 112 K N 2.375 122.662 120.400 -0.187 0.000 2.322 112 K HA 0.134 4.446 4.320 -0.012 0.000 0.283 112 K C -0.383 175.999 176.600 -0.363 0.000 1.042 112 K CA 0.066 56.180 56.287 -0.287 0.000 0.958 112 K CB 0.560 32.847 32.500 -0.356 0.000 0.984 112 K HN -0.010 nan 8.250 nan 0.000 0.473 113 K N 3.269 123.447 120.400 -0.369 0.000 2.159 113 K HA 0.217 4.529 4.320 -0.012 0.000 0.266 113 K C -0.939 175.403 176.600 -0.430 0.000 0.975 113 K CA -0.639 55.446 56.287 -0.336 0.000 0.865 113 K CB 0.968 33.284 32.500 -0.307 0.000 1.087 113 K HN 0.393 nan 8.250 nan 0.000 0.446 114 Y N -0.244 119.948 120.300 -0.181 0.000 2.545 114 Y HA 0.237 4.779 4.550 -0.013 0.000 0.324 114 Y C 1.325 177.221 175.900 -0.006 0.000 1.220 114 Y CA -0.287 57.765 58.100 -0.079 0.000 1.290 114 Y CB 1.197 39.645 38.460 -0.020 0.000 1.355 114 Y HN 0.732 nan 8.280 nan 0.000 0.516 115 A N 0.710 123.675 122.820 0.241 0.000 1.969 115 A HA 0.365 4.677 4.320 -0.012 0.000 0.218 115 A C 0.765 178.513 177.584 0.273 0.000 1.169 115 A CA 1.667 53.815 52.037 0.185 0.000 0.635 115 A CB -0.535 18.555 19.000 0.151 0.000 0.810 115 A HN 0.757 nan 8.150 nan 0.000 0.445 116 A N -1.794 121.237 122.820 0.352 0.000 2.564 116 A HA 0.664 4.977 4.320 -0.012 0.000 0.291 116 A C -1.073 176.786 177.584 0.458 0.000 1.102 116 A CA -0.236 52.078 52.037 0.460 0.000 0.660 116 A CB 0.693 20.038 19.000 0.575 0.000 1.283 116 A HN 0.208 nan 8.150 nan 0.000 0.430 117 E N -0.079 120.397 120.200 0.459 0.000 2.278 117 E HA 0.505 4.847 4.350 -0.012 0.000 0.272 117 E C -2.012 174.661 176.600 0.122 0.000 0.890 117 E CA -0.648 55.919 56.400 0.278 0.000 0.770 117 E CB 1.777 31.608 29.700 0.218 0.000 1.212 117 E HN 0.752 nan 8.360 nan 0.000 0.415 118 L N 4.678 125.902 121.223 0.002 0.000 2.289 118 L HA 0.421 4.753 4.340 -0.012 0.000 0.285 118 L C -1.477 175.282 176.870 -0.186 0.000 1.049 118 L CA -0.053 54.589 54.840 -0.331 0.000 0.804 118 L CB 0.898 42.780 42.059 -0.294 0.000 1.195 118 L HN 0.622 nan 8.230 nan 0.000 0.428 119 H N 5.458 124.333 119.070 -0.325 0.000 2.587 119 H HA 0.489 5.037 4.556 -0.014 0.000 0.325 119 H C -1.065 174.135 175.328 -0.212 0.000 1.012 119 H CA -0.873 55.055 56.048 -0.200 0.000 1.213 119 H CB 1.447 31.087 29.762 -0.204 0.000 1.431 119 H HN 0.500 nan 8.280 nan 0.000 0.492 120 L N 4.567 125.832 121.223 0.071 0.000 2.262 120 L HA 0.271 4.603 4.340 -0.012 0.000 0.288 120 L C -0.449 176.430 176.870 0.014 0.000 1.035 120 L CA -0.645 54.225 54.840 0.050 0.000 0.820 120 L CB 1.220 43.342 42.059 0.106 0.000 1.204 120 L HN 0.363 nan 8.230 nan 0.000 0.424 121 V N 2.906 122.795 119.914 -0.041 0.000 2.407 121 V HA 0.390 4.503 4.120 -0.012 0.000 0.278 121 V C -0.472 175.595 176.094 -0.045 0.000 1.037 121 V CA -0.591 61.744 62.300 0.058 0.000 0.900 121 V CB 0.897 32.832 31.823 0.187 0.000 0.983 121 V HN 0.648 nan 8.190 nan 0.000 0.459 122 H N 3.263 122.446 119.070 0.188 0.000 2.821 122 H HA 0.670 5.220 4.556 -0.010 0.000 0.373 122 H C -0.780 174.804 175.328 0.428 0.000 1.165 122 H CA -0.757 55.436 56.048 0.241 0.000 1.154 122 H CB 1.608 31.459 29.762 0.148 0.000 1.765 122 H HN 0.783 nan 8.280 nan 0.000 0.549 123 W N 0.961 122.498 121.300 0.395 0.000 2.844 123 W HA 0.448 5.100 4.660 -0.012 0.000 0.340 123 W C -0.899 175.614 176.519 -0.010 0.000 1.093 123 W CA -0.876 56.626 57.345 0.261 0.000 1.212 123 W CB 1.145 30.785 29.460 0.300 0.000 1.422 123 W HN 0.450 nan 8.180 nan 0.000 0.515 124 N N 2.878 121.529 118.700 -0.082 0.000 2.405 124 N HA 0.057 4.790 4.740 -0.012 0.000 0.260 124 N C 0.436 175.829 175.510 -0.195 0.000 1.152 124 N CA 0.434 53.098 53.050 -0.643 0.000 0.948 124 N CB 0.930 39.072 38.487 -0.575 0.000 1.111 124 N HN 0.527 nan 8.380 nan 0.000 0.485 128 Y N 1.809 122.163 120.300 0.089 0.000 2.457 128 Y HA 0.315 4.858 4.550 -0.012 0.000 0.263 128 Y C 1.820 177.785 175.900 0.110 0.000 1.164 128 Y CA 0.834 58.981 58.100 0.078 0.000 1.274 128 Y CB 1.011 39.498 38.460 0.046 0.000 1.097 128 Y HN 0.493 nan 8.280 nan 0.000 0.523 129 G N 0.634 109.626 108.800 0.321 0.000 2.550 129 G HA2 -0.356 3.597 3.960 -0.012 0.000 0.233 129 G HA3 -0.356 3.597 3.960 -0.012 0.000 0.233 129 G C -0.004 175.016 174.900 0.200 0.000 1.170 129 G CA 0.669 45.921 45.100 0.254 0.000 0.693 129 G HN 0.521 nan 8.290 nan 0.000 0.512 130 D N -1.937 118.434 120.400 -0.048 0.000 2.579 130 D HA 0.609 5.241 4.640 -0.012 0.000 0.257 130 D C 0.630 176.494 176.300 -0.727 0.000 1.176 130 D CA -0.434 53.279 54.000 -0.478 0.000 0.914 130 D CB 0.220 40.886 40.800 -0.223 0.000 1.431 130 D HN 0.208 nan 8.370 nan 0.000 0.454 131 F N 0.886 120.144 119.950 -1.154 0.000 2.134 131 F HA 0.098 4.619 4.527 -0.010 0.000 0.299 131 F C 2.183 177.744 175.800 -0.397 0.000 1.097 131 F CA 2.256 59.705 58.000 -0.920 0.000 1.264 131 F CB -0.418 38.085 39.000 -0.828 0.000 1.001 131 F HN 0.525 nan 8.300 nan 0.000 0.479 132 G N 0.500 109.175 108.800 -0.208 0.000 2.450 132 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.220 132 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.220 132 G C 1.750 176.505 174.900 -0.242 0.000 1.130 132 G CA 0.727 45.715 45.100 -0.186 0.000 0.760 132 G HN 0.223 nan 8.290 nan 0.000 0.557 133 K N 0.779 121.048 120.400 -0.217 0.000 2.076 133 K HA 0.161 4.473 4.320 -0.012 0.000 0.204 133 K C 2.920 179.345 176.600 -0.291 0.000 1.051 133 K CA 0.961 57.138 56.287 -0.183 0.000 0.949 133 K CB -0.681 31.778 32.500 -0.067 0.000 0.726 133 K HN 0.236 nan 8.250 nan 0.000 0.443 134 A N 1.858 124.516 122.820 -0.271 0.000 1.917 134 A HA -0.153 4.160 4.320 -0.012 0.000 0.219 134 A C 2.309 179.663 177.584 -0.383 0.000 1.182 134 A CA 2.169 54.048 52.037 -0.263 0.000 0.633 134 A CB -0.930 18.065 19.000 -0.009 0.000 0.819 134 A HN 0.184 nan 8.150 nan 0.000 0.448 135 V N -3.226 116.398 119.914 -0.484 0.000 3.305 135 V HA -0.083 4.030 4.120 -0.012 0.000 0.269 135 V C 1.434 177.364 176.094 -0.274 0.000 1.157 135 V CA 1.681 63.737 62.300 -0.407 0.000 1.157 135 V CB -0.634 30.912 31.823 -0.461 0.000 0.772 135 V HN 0.515 nan 8.190 nan 0.000 0.498 136 Q N 0.298 119.926 119.800 -0.287 0.000 2.280 136 Q HA 0.270 4.603 4.340 -0.012 0.000 0.201 136 Q C -0.015 175.835 176.000 -0.250 0.000 0.890 136 Q CA 0.233 55.903 55.803 -0.222 0.000 0.947 136 Q CB 0.511 29.136 28.738 -0.189 0.000 1.081 136 Q HN 0.718 nan 8.270 nan 0.000 0.502 137 Q N 0.193 119.794 119.800 -0.331 0.000 2.345 137 Q HA 0.280 4.613 4.340 -0.012 0.000 0.268 137 Q C -1.867 174.043 176.000 -0.150 0.000 1.054 137 Q CA -2.026 53.583 55.803 -0.324 0.000 0.835 137 Q CB 1.512 29.813 28.738 -0.728 0.000 1.339 137 Q HN -0.109 nan 8.270 nan 0.000 0.447 138 P HA -0.113 nan 4.420 nan 0.000 0.223 138 P C 0.071 177.392 177.300 0.036 0.000 1.151 138 P CA 1.187 64.284 63.100 -0.006 0.000 0.787 138 P CB 0.352 32.063 31.700 0.017 0.000 0.788 139 D N -1.488 118.962 120.400 0.083 0.000 2.670 139 D HA 0.160 4.792 4.640 -0.012 0.000 0.255 139 D C 1.532 177.992 176.300 0.267 0.000 1.286 139 D CA -0.512 53.595 54.000 0.178 0.000 0.830 139 D CB -0.872 40.057 40.800 0.216 0.000 1.065 139 D HN 0.014 nan 8.370 nan 0.000 0.486 140 G N 0.122 109.000 108.800 0.130 0.000 2.453 140 G HA2 0.142 4.095 3.960 -0.012 0.000 0.215 140 G HA3 0.142 4.095 3.960 -0.012 0.000 0.215 140 G C 0.593 175.637 174.900 0.240 0.000 1.147 140 G CA 0.167 45.344 45.100 0.129 0.000 0.802 140 G HN 0.270 nan 8.290 nan 0.000 0.535 141 L N 0.140 121.485 121.223 0.203 0.000 2.341 141 L HA 0.741 5.074 4.340 -0.012 0.000 0.267 141 L C -0.624 176.322 176.870 0.127 0.000 1.009 141 L CA -1.053 53.925 54.840 0.229 0.000 0.819 141 L CB 2.347 44.440 42.059 0.057 0.000 1.323 141 L HN 0.065 nan 8.230 nan 0.000 0.425 142 A N 2.285 125.146 122.820 0.069 0.000 2.359 142 A HA 0.750 5.063 4.320 -0.012 0.000 0.303 142 A C -1.102 176.362 177.584 -0.199 0.000 1.066 142 A CA -0.444 51.416 52.037 -0.294 0.000 0.730 142 A CB 1.682 20.256 19.000 -0.708 0.000 1.211 142 A HN 0.351 nan 8.150 nan 0.000 0.439 143 V N 3.319 122.958 119.914 -0.458 0.000 2.448 143 V HA 0.363 4.476 4.120 -0.012 0.000 0.295 143 V C -0.618 175.311 176.094 -0.276 0.000 1.025 143 V CA -0.575 61.468 62.300 -0.427 0.000 0.859 143 V CB 1.434 32.644 31.823 -1.021 0.000 0.988 143 V HN 0.812 nan 8.190 nan 0.000 0.431 144 L N 4.915 126.120 121.223 -0.029 0.000 2.281 144 L HA 0.742 5.075 4.340 -0.012 0.000 0.285 144 L C 0.639 177.583 176.870 0.124 0.000 1.074 144 L CA 0.390 55.243 54.840 0.021 0.000 0.817 144 L CB 0.799 42.897 42.059 0.065 0.000 1.168 144 L HN 0.733 nan 8.230 nan 0.000 0.434 145 G N 6.427 115.328 108.800 0.168 0.000 2.368 145 G HA2 0.626 4.578 3.960 -0.012 0.000 0.320 145 G HA3 0.626 4.578 3.960 -0.012 0.000 0.320 145 G C -0.893 173.969 174.900 -0.063 0.000 1.158 145 G CA -0.387 44.843 45.100 0.217 0.000 0.912 145 G HN 0.572 nan 8.290 nan 0.000 0.456 146 I N 1.881 122.396 120.570 -0.092 0.000 2.466 146 I HA 0.310 4.472 4.170 -0.012 0.000 0.289 146 I C -0.758 175.260 176.117 -0.164 0.000 1.026 146 I CA -0.702 60.509 61.300 -0.148 0.000 1.078 146 I CB 2.031 40.010 38.000 -0.035 0.000 1.249 146 I HN 0.254 nan 8.210 nan 0.000 0.429 147 F N 6.051 125.983 119.950 -0.030 0.000 2.429 147 F HA 0.323 4.842 4.527 -0.013 0.000 0.348 147 F C -0.021 175.720 175.800 -0.099 0.000 1.109 147 F CA -0.323 57.578 58.000 -0.164 0.000 1.232 147 F CB 0.496 39.060 39.000 -0.726 0.000 1.157 147 F HN 0.143 nan 8.300 nan 0.000 0.564 148 L N 3.557 124.925 121.223 0.242 0.000 2.313 148 L HA 0.441 4.774 4.340 -0.012 0.000 0.283 148 L C -0.318 176.698 176.870 0.243 0.000 1.013 148 L CA -0.702 54.267 54.840 0.215 0.000 0.816 148 L CB 1.528 43.740 42.059 0.255 0.000 1.236 148 L HN 0.593 nan 8.230 nan 0.000 0.419 149 K N 1.812 122.331 120.400 0.200 0.000 2.281 149 K HA 0.805 5.118 4.320 -0.012 0.000 0.242 149 K C -1.092 175.578 176.600 0.117 0.000 0.971 149 K CA -0.943 55.481 56.287 0.228 0.000 0.834 149 K CB 1.876 34.547 32.500 0.285 0.000 1.181 149 K HN 0.130 nan 8.250 nan 0.000 0.435 150 V N 1.835 121.799 119.914 0.085 0.000 2.488 150 V HA 0.492 4.605 4.120 -0.012 0.000 0.277 150 V C 0.551 176.662 176.094 0.029 0.000 1.046 150 V CA 0.774 63.095 62.300 0.034 0.000 0.986 150 V CB 0.302 32.135 31.823 0.016 0.000 0.989 150 V HN 1.081 nan 8.190 nan 0.000 0.475 151 G N 3.673 112.483 108.800 0.017 0.000 2.947 151 G HA2 0.295 4.248 3.960 -0.012 0.000 0.115 151 G HA3 0.295 4.248 3.960 -0.012 0.000 0.115 151 G C -0.106 174.797 174.900 0.006 0.000 1.214 151 G CA 0.263 45.373 45.100 0.016 0.000 1.324 151 G HN 0.780 nan 8.290 nan 0.000 0.645 152 S N 0.403 116.110 115.700 0.010 0.000 2.600 152 S HA 0.652 5.115 4.470 -0.012 0.000 0.265 152 S C 0.578 175.180 174.600 0.002 0.000 1.325 152 S CA 0.370 58.573 58.200 0.006 0.000 1.002 152 S CB 1.245 64.452 63.200 0.010 0.000 0.921 152 S HN 1.746 nan 8.310 nan 0.000 0.554 153 A N 0.611 123.430 122.820 -0.001 0.000 2.386 153 A HA 0.506 4.819 4.320 -0.012 0.000 0.248 153 A C 0.179 177.772 177.584 0.016 0.000 1.082 153 A CA -0.460 51.575 52.037 -0.003 0.000 0.789 153 A CB -0.022 18.976 19.000 -0.004 0.000 1.025 153 A HN 0.758 nan 8.150 nan 0.000 0.490 154 K N 2.612 123.028 120.400 0.026 0.000 2.334 154 K HA 0.465 4.778 4.320 -0.012 0.000 0.265 154 K C -2.306 174.336 176.600 0.069 0.000 1.039 154 K CA -2.042 54.278 56.287 0.054 0.000 0.920 154 K CB 1.210 33.755 32.500 0.076 0.000 1.160 154 K HN 0.283 nan 8.250 nan 0.000 0.451 155 P HA -0.124 nan 4.420 nan 0.000 0.216 155 P C 0.938 178.302 177.300 0.107 0.000 1.153 155 P CA 1.222 64.362 63.100 0.067 0.000 0.858 155 P CB 0.220 31.948 31.700 0.047 0.000 0.789 156 G N -0.634 108.235 108.800 0.115 0.000 2.498 156 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.219 156 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.219 156 G C 1.306 176.401 174.900 0.325 0.000 1.119 156 G CA 0.298 45.497 45.100 0.165 0.000 0.766 156 G HN 0.249 nan 8.290 nan 0.000 0.552 157 L N -0.440 120.948 121.223 0.275 0.000 2.477 157 L HA 0.316 4.648 4.340 -0.012 0.000 0.220 157 L C 2.454 179.477 176.870 0.254 0.000 1.106 157 L CA 0.986 56.016 54.840 0.317 0.000 0.851 157 L CB 0.068 42.259 42.059 0.220 0.000 0.994 157 L HN 0.173 nan 8.230 nan 0.000 0.462 158 Q N 0.202 120.118 119.800 0.193 0.000 2.170 158 Q HA -0.202 4.131 4.340 -0.012 0.000 0.203 158 Q C 2.032 178.133 176.000 0.169 0.000 0.976 158 Q CA 1.731 57.614 55.803 0.132 0.000 0.858 158 Q CB -0.065 28.727 28.738 0.091 0.000 0.907 158 Q HN 0.449 nan 8.270 nan 0.000 0.433 159 K N -0.902 119.661 120.400 0.272 0.000 2.103 159 K HA -0.125 4.188 4.320 -0.012 0.000 0.207 159 K C 1.952 178.757 176.600 0.340 0.000 1.048 159 K CA 1.487 57.970 56.287 0.326 0.000 0.930 159 K CB -0.140 32.635 32.500 0.459 0.000 0.716 159 K HN 0.104 nan 8.250 nan 0.000 0.444 160 V N 0.936 121.015 119.914 0.275 0.000 2.270 160 V HA -0.204 3.909 4.120 -0.012 0.000 0.245 160 V C 2.315 178.347 176.094 -0.103 0.000 1.043 160 V CA 1.380 63.684 62.300 0.007 0.000 1.014 160 V CB -0.285 31.579 31.823 0.068 0.000 0.645 160 V HN 0.062 nan 8.190 nan 0.000 0.447 161 V N 0.250 120.160 119.914 -0.006 0.000 2.332 161 V HA -0.284 3.829 4.120 -0.012 0.000 0.248 161 V C 2.202 178.246 176.094 -0.084 0.000 1.055 161 V CA 2.263 64.528 62.300 -0.057 0.000 1.038 161 V CB -0.654 31.152 31.823 -0.029 0.000 0.651 161 V HN 0.570 nan 8.190 nan 0.000 0.450 162 D N -0.677 119.709 120.400 -0.023 0.000 2.312 162 D HA -0.064 4.568 4.640 -0.012 0.000 0.211 162 D C 1.896 178.172 176.300 -0.040 0.000 0.964 162 D CA 0.735 54.725 54.000 -0.017 0.000 0.877 162 D CB 0.240 41.058 40.800 0.030 0.000 0.924 162 D HN 0.331 nan 8.370 nan 0.000 0.515 163 V N 0.577 120.446 119.914 -0.075 0.000 3.235 163 V HA -0.021 4.091 4.120 -0.012 0.000 0.259 163 V C 2.363 178.342 176.094 -0.193 0.000 1.133 163 V CA 0.317 62.554 62.300 -0.105 0.000 1.128 163 V CB 0.049 31.802 31.823 -0.116 0.000 0.757 163 V HN 0.207 nan 8.190 nan 0.000 0.469 164 L N 0.952 122.016 121.223 -0.265 0.000 2.189 164 L HA -0.242 4.090 4.340 -0.012 0.000 0.214 164 L C 2.304 179.049 176.870 -0.208 0.000 1.097 164 L CA 2.058 56.697 54.840 -0.336 0.000 0.764 164 L CB -0.869 40.957 42.059 -0.388 0.000 0.900 164 L HN 0.549 nan 8.230 nan 0.000 0.436 165 D N -0.960 119.354 120.400 -0.142 0.000 2.133 165 D HA -0.199 4.434 4.640 -0.012 0.000 0.195 165 D C 1.981 178.229 176.300 -0.086 0.000 0.997 165 D CA 1.481 55.424 54.000 -0.095 0.000 0.840 165 D CB -0.449 40.311 40.800 -0.067 0.000 0.947 165 D HN 0.104 nan 8.370 nan 0.000 0.452 166 S N -0.068 115.578 115.700 -0.090 0.000 2.447 166 S HA -0.023 4.439 4.470 -0.012 0.000 0.233 166 S C 1.488 176.041 174.600 -0.079 0.000 1.006 166 S CA 0.815 58.972 58.200 -0.072 0.000 0.957 166 S CB -0.515 62.647 63.200 -0.064 0.000 0.773 166 S HN 0.591 nan 8.310 nan 0.000 0.507 167 I N -1.117 119.386 120.570 -0.110 0.000 3.158 167 I HA 0.474 4.637 4.170 -0.012 0.000 0.344 167 I C 0.880 176.945 176.117 -0.086 0.000 1.459 167 I CA -0.541 60.700 61.300 -0.098 0.000 0.956 167 I CB 0.466 38.387 38.000 -0.131 0.000 1.793 167 I HN -0.133 nan 8.210 nan 0.000 0.522 168 K N 1.697 122.055 120.400 -0.070 0.000 2.097 168 K HA -0.025 4.287 4.320 -0.012 0.000 0.206 168 K C 0.719 177.302 176.600 -0.030 0.000 1.049 168 K CA 1.813 58.067 56.287 -0.055 0.000 0.933 168 K CB 0.080 32.553 32.500 -0.045 0.000 0.717 168 K HN 0.697 nan 8.250 nan 0.000 0.442 169 T N -1.628 112.913 114.554 -0.022 0.000 2.932 169 T HA 0.248 4.590 4.350 -0.012 0.000 0.289 169 T C -0.758 173.940 174.700 -0.004 0.000 1.039 169 T CA -1.159 60.937 62.100 -0.007 0.000 1.024 169 T CB 1.706 70.570 68.868 -0.006 0.000 1.090 169 T HN 0.157 nan 8.240 nan 0.000 0.496 170 K N 0.131 120.532 120.400 0.001 0.000 2.524 170 K HA 0.304 4.617 4.320 -0.012 0.000 0.279 170 K C 1.427 178.022 176.600 -0.008 0.000 0.993 170 K CA 1.226 57.511 56.287 -0.004 0.000 1.030 170 K CB -0.651 31.836 32.500 -0.022 0.000 0.891 170 K HN 1.174 nan 8.250 nan 0.000 0.488 171 G N 2.795 111.592 108.800 -0.004 0.000 2.225 171 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.254 171 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.254 171 G C -0.254 174.639 174.900 -0.011 0.000 0.988 171 G CA 0.079 45.175 45.100 -0.006 0.000 0.625 171 G HN 0.581 nan 8.290 nan 0.000 0.527 172 K N 1.488 121.878 120.400 -0.016 0.000 2.350 172 K HA 0.510 4.823 4.320 -0.012 0.000 0.279 172 K C 0.501 177.081 176.600 -0.032 0.000 1.027 172 K CA 0.716 56.988 56.287 -0.025 0.000 0.969 172 K CB 1.408 33.889 32.500 -0.032 0.000 0.954 172 K HN 0.734 nan 8.250 nan 0.000 0.474 173 S N 0.001 115.680 115.700 -0.035 0.000 2.599 173 S HA 0.854 5.317 4.470 -0.012 0.000 0.287 173 S C -1.066 173.509 174.600 -0.042 0.000 1.105 173 S CA -1.012 57.163 58.200 -0.043 0.000 0.899 173 S CB 2.235 65.414 63.200 -0.034 0.000 1.100 173 S HN 0.625 nan 8.310 nan 0.000 0.482 174 A N 0.948 123.741 122.820 -0.046 0.000 2.515 174 A HA 0.692 5.005 4.320 -0.012 0.000 0.298 174 A C -1.351 176.245 177.584 0.019 0.000 1.059 174 A CA -0.871 51.156 52.037 -0.018 0.000 0.698 174 A CB 0.850 19.835 19.000 -0.025 0.000 1.289 174 A HN 0.795 nan 8.150 nan 0.000 0.404 175 D N 0.530 120.952 120.400 0.037 0.000 2.493 175 D HA 0.268 4.900 4.640 -0.012 0.000 0.240 175 D C -1.093 175.299 176.300 0.154 0.000 1.142 175 D CA 1.433 55.468 54.000 0.058 0.000 0.872 175 D CB 0.403 41.222 40.800 0.032 0.000 1.173 175 D HN 0.339 nan 8.370 nan 0.000 0.467 176 F N 2.037 121.942 119.950 -0.074 0.000 2.971 176 F HA 0.109 4.635 4.527 -0.001 0.000 0.373 176 F C -0.201 175.568 175.800 -0.051 0.000 1.288 176 F CA -0.552 57.405 58.000 -0.071 0.000 1.204 176 F CB 0.520 39.442 39.000 -0.130 0.000 1.852 176 F HN 0.128 nan 8.300 nan 0.000 0.624 177 T N -0.854 113.597 114.554 -0.172 0.000 2.927 177 T HA 0.380 4.722 4.350 -0.012 0.000 0.281 177 T C 0.371 174.963 174.700 -0.180 0.000 0.998 177 T CA -0.304 61.712 62.100 -0.140 0.000 1.019 177 T CB 1.348 70.177 68.868 -0.066 0.000 1.061 177 T HN 0.507 nan 8.240 nan 0.000 0.518 178 N N -1.335 117.314 118.700 -0.085 0.000 2.741 178 N HA -0.183 4.549 4.740 -0.012 0.000 0.250 178 N C -0.993 174.482 175.510 -0.059 0.000 1.115 178 N CA 0.449 53.466 53.050 -0.054 0.000 0.724 178 N CB -1.754 36.699 38.487 -0.057 0.000 1.090 178 N HN 0.633 nan 8.380 nan 0.000 0.558 179 F N 1.632 121.466 119.950 -0.193 0.000 2.420 179 F HA 0.305 4.830 4.527 -0.004 0.000 0.352 179 F C 0.333 176.216 175.800 0.138 0.000 1.108 179 F CA -0.896 57.047 58.000 -0.095 0.000 1.162 179 F CB 0.715 39.632 39.000 -0.139 0.000 1.118 179 F HN -0.028 nan 8.300 nan 0.000 0.510 180 D N 8.618 128.574 120.400 -0.740 0.000 2.412 180 D HA 0.274 4.907 4.640 -0.012 0.000 0.224 180 D C -1.840 174.173 176.300 -0.479 0.000 1.093 180 D CA -2.522 51.248 54.000 -0.385 0.000 0.850 180 D CB 1.623 42.271 40.800 -0.254 0.000 1.046 180 D HN 0.285 nan 8.370 nan 0.000 0.507 181 P HA -0.032 nan 4.420 nan 0.000 0.234 181 P C 1.048 178.399 177.300 0.084 0.000 1.167 181 P CA 0.285 63.442 63.100 0.096 0.000 0.763 181 P CB 0.419 32.138 31.700 0.033 0.000 0.835 182 R N -0.056 120.494 120.500 0.082 0.000 2.200 182 R HA -0.035 4.298 4.340 -0.012 0.000 0.234 182 R C 2.427 178.743 176.300 0.027 0.000 1.127 182 R CA 1.314 57.467 56.100 0.089 0.000 0.989 182 R CB -1.039 29.292 30.300 0.053 0.000 0.869 182 R HN 0.236 nan 8.270 nan 0.000 0.459 183 G N 0.233 109.019 108.800 -0.022 0.000 2.708 183 G HA2 -0.119 3.834 3.960 -0.012 0.000 0.210 183 G HA3 -0.119 3.834 3.960 -0.012 0.000 0.210 183 G C 1.120 176.060 174.900 0.066 0.000 1.141 183 G CA 0.202 45.303 45.100 0.002 0.000 0.788 183 G HN 0.193 nan 8.290 nan 0.000 0.531 184 L N -0.120 121.149 121.223 0.077 0.000 2.693 184 L HA 0.392 4.724 4.340 -0.012 0.000 0.235 184 L C 0.425 177.328 176.870 0.054 0.000 1.127 184 L CA -0.219 54.675 54.840 0.089 0.000 0.914 184 L CB 0.198 42.288 42.059 0.051 0.000 1.193 184 L HN 0.050 nan 8.230 nan 0.000 0.502 185 L N 1.523 122.770 121.223 0.040 0.000 2.350 185 L HA 0.362 4.695 4.340 -0.012 0.000 0.275 185 L C -1.850 175.025 176.870 0.008 0.000 1.099 185 L CA -1.867 52.983 54.840 0.016 0.000 0.808 185 L CB 0.565 42.622 42.059 -0.004 0.000 1.149 185 L HN -0.148 nan 8.230 nan 0.000 0.442 186 P HA 0.029 nan 4.420 nan 0.000 0.275 186 P C 0.195 177.481 177.300 -0.023 0.000 1.266 186 P CA -0.430 62.664 63.100 -0.008 0.000 0.793 186 P CB 0.811 32.501 31.700 -0.016 0.000 1.074 187 E N 0.020 120.204 120.200 -0.026 0.000 2.072 187 E HA -0.089 4.254 4.350 -0.012 0.000 0.191 187 E C 0.497 177.068 176.600 -0.049 0.000 0.985 187 E CA 0.622 57.002 56.400 -0.034 0.000 0.801 187 E CB -0.060 29.622 29.700 -0.030 0.000 0.750 187 E HN 0.369 nan 8.360 nan 0.000 0.452 188 S N -0.492 115.169 115.700 -0.064 0.000 2.578 188 S HA 0.278 4.741 4.470 -0.012 0.000 0.283 188 S C 0.395 174.946 174.600 -0.081 0.000 1.195 188 S CA -0.771 57.378 58.200 -0.085 0.000 1.050 188 S CB 1.216 64.339 63.200 -0.128 0.000 1.012 188 S HN 0.341 nan 8.310 nan 0.000 0.511 189 L N 2.616 123.801 121.223 -0.063 0.000 2.818 189 L HA 0.311 4.644 4.340 -0.012 0.000 0.243 189 L C -0.218 176.679 176.870 0.045 0.000 1.185 189 L CA -0.291 54.535 54.840 -0.024 0.000 0.988 189 L CB -0.092 41.952 42.059 -0.025 0.000 1.292 189 L HN 0.566 nan 8.230 nan 0.000 0.519 190 D N 1.232 121.583 120.400 -0.081 0.000 2.443 190 D HA 0.186 4.819 4.640 -0.012 0.000 0.239 190 D C -0.440 175.790 176.300 -0.117 0.000 1.136 190 D CA 0.785 54.685 54.000 -0.166 0.000 0.879 190 D CB 0.593 41.064 40.800 -0.547 0.000 1.195 190 D HN 0.135 nan 8.370 nan 0.000 0.443 191 Y N -1.381 118.857 120.300 -0.105 0.000 2.625 191 Y HA 0.604 5.147 4.550 -0.012 0.000 0.338 191 Y C -1.306 174.566 175.900 -0.047 0.000 1.123 191 Y CA -1.478 56.562 58.100 -0.100 0.000 1.046 191 Y CB 0.983 39.436 38.460 -0.012 0.000 1.299 191 Y HN 0.227 nan 8.280 nan 0.000 0.464 192 W N 0.967 122.507 121.300 0.399 0.000 2.578 192 W HA 0.632 5.284 4.660 -0.014 0.000 0.346 192 W C -0.581 176.175 176.519 0.395 0.000 1.075 192 W CA -0.701 56.826 57.345 0.304 0.000 1.233 192 W CB 2.231 31.840 29.460 0.249 0.000 1.358 192 W HN 0.723 nan 8.180 nan 0.000 0.574 193 T N 2.119 117.019 114.554 0.576 0.000 2.916 193 T HA 0.659 5.001 4.350 -0.012 0.000 0.305 193 T C -1.721 173.239 174.700 0.434 0.000 1.119 193 T CA -0.252 62.113 62.100 0.442 0.000 1.008 193 T CB 1.478 70.560 68.868 0.357 0.000 1.129 193 T HN 0.339 nan 8.240 nan 0.000 0.480 194 Y N 1.489 121.927 120.300 0.230 0.000 2.641 194 Y HA 0.769 5.311 4.550 -0.013 0.000 0.333 194 Y C -3.317 172.716 175.900 0.221 0.000 1.174 194 Y CA -2.533 55.680 58.100 0.188 0.000 1.057 194 Y CB 0.652 39.205 38.460 0.156 0.000 1.322 194 Y HN 0.421 nan 8.280 nan 0.000 0.457 195 P HA 0.570 nan 4.420 nan 0.000 0.292 195 P C -0.434 176.953 177.300 0.145 0.000 1.287 195 P CA 0.258 63.398 63.100 0.066 0.000 0.800 195 P CB 1.919 33.688 31.700 0.115 0.000 0.945 196 G N 1.256 110.140 108.800 0.140 0.000 2.896 196 G HA2 0.653 4.606 3.960 -0.012 0.000 0.247 196 G HA3 0.653 4.606 3.960 -0.012 0.000 0.247 196 G C -1.096 173.978 174.900 0.289 0.000 1.187 196 G CA -0.402 44.892 45.100 0.322 0.000 0.837 196 G HN 0.645 nan 8.290 nan 0.000 0.559 197 S N -1.384 114.565 115.700 0.416 0.000 2.697 197 S HA 0.720 5.183 4.470 -0.012 0.000 0.289 197 S C -0.462 174.353 174.600 0.358 0.000 1.149 197 S CA -0.750 57.614 58.200 0.273 0.000 0.850 197 S CB 1.113 64.421 63.200 0.179 0.000 1.151 197 S HN 0.653 nan 8.310 nan 0.000 0.491 198 L N 1.509 122.840 121.223 0.180 0.000 2.483 198 L HA 0.236 4.569 4.340 -0.012 0.000 0.276 198 L C 1.722 178.709 176.870 0.196 0.000 1.213 198 L CA 0.141 55.090 54.840 0.182 0.000 0.843 198 L CB 0.405 42.482 42.059 0.031 0.000 1.107 198 L HN 1.081 nan 8.230 nan 0.000 0.487 199 T N -3.689 111.021 114.554 0.261 0.000 3.069 199 T HA 0.095 4.438 4.350 -0.012 0.000 0.252 199 T C 0.492 175.290 174.700 0.162 0.000 1.053 199 T CA 0.074 62.307 62.100 0.221 0.000 0.964 199 T CB -0.262 68.746 68.868 0.233 0.000 1.005 199 T HN 0.732 nan 8.240 nan 0.000 0.532 200 T N -0.894 113.608 114.554 -0.087 0.000 2.924 200 T HA 0.640 4.983 4.350 -0.012 0.000 0.291 200 T C -3.347 170.746 174.700 -1.012 0.000 1.045 200 T CA -2.542 59.169 62.100 -0.648 0.000 1.015 200 T CB 1.610 70.165 68.868 -0.522 0.000 1.103 200 T HN -0.234 nan 8.240 nan 0.000 0.496 201 P HA 0.103 nan 4.420 nan 0.000 0.264 201 P C -1.691 174.951 177.300 -1.097 0.000 1.179 201 P CA -0.859 61.124 63.100 -1.861 0.000 0.763 201 P CB 0.065 30.008 31.700 -2.929 0.000 0.806 202 P HA 0.102 nan 4.420 nan 0.000 0.253 202 P C 0.193 177.225 177.300 -0.447 0.000 1.260 202 P CA 0.210 62.882 63.100 -0.712 0.000 0.800 202 P CB -0.012 31.556 31.700 -0.221 0.000 1.162 203 L N -2.774 118.213 121.223 -0.393 0.000 4.040 203 L HA -0.202 4.131 4.340 -0.012 0.000 0.410 203 L C 0.291 177.121 176.870 -0.066 0.000 1.187 203 L CA 0.032 54.759 54.840 -0.187 0.000 0.956 203 L CB -2.265 39.699 42.059 -0.157 0.000 2.022 203 L HN 0.082 nan 8.230 nan 0.000 0.897 204 L N 0.784 121.961 121.223 -0.076 0.000 2.485 204 L HA 0.018 4.350 4.340 -0.012 0.000 0.275 204 L C 1.252 178.120 176.870 -0.003 0.000 1.207 204 L CA 0.433 55.248 54.840 -0.040 0.000 0.855 204 L CB 0.215 42.232 42.059 -0.071 0.000 1.114 204 L HN 0.154 nan 8.230 nan 0.000 0.485 205 E N 2.423 122.630 120.200 0.010 0.000 2.110 205 E HA 0.076 4.418 4.350 -0.012 0.000 0.300 205 E C 0.157 176.765 176.600 0.012 0.000 1.278 205 E CA -0.238 56.185 56.400 0.038 0.000 1.365 205 E CB 0.072 29.802 29.700 0.049 0.000 1.283 205 E HN 0.714 nan 8.360 nan 0.000 0.490 206 C N -1.246 118.049 119.300 -0.008 0.000 3.240 206 C HA 0.421 4.874 4.460 -0.012 0.000 0.271 206 C C 0.347 175.313 174.990 -0.040 0.000 1.534 206 C CA -0.662 58.332 59.018 -0.039 0.000 1.796 206 C CB -0.964 26.721 27.740 -0.092 0.000 2.892 206 C HN 0.128 nan 8.230 nan 0.000 0.566 207 V N 1.951 121.834 119.914 -0.051 0.000 2.459 207 V HA 0.468 4.580 4.120 -0.012 0.000 0.295 207 V C 0.102 176.079 176.094 -0.194 0.000 1.029 207 V CA 0.307 62.495 62.300 -0.187 0.000 0.874 207 V CB 1.850 33.448 31.823 -0.375 0.000 0.985 207 V HN 0.438 nan 8.190 nan 0.000 0.438 208 T N 4.574 118.985 114.554 -0.238 0.000 2.727 208 T HA 0.285 4.627 4.350 -0.012 0.000 0.298 208 T C -0.500 173.976 174.700 -0.373 0.000 0.942 208 T CA -0.017 61.944 62.100 -0.231 0.000 0.997 208 T CB 0.034 68.786 68.868 -0.194 0.000 0.917 208 T HN 0.550 nan 8.240 nan 0.000 0.487 209 W N 3.567 124.652 121.300 -0.359 0.000 2.315 209 W HA 0.546 5.196 4.660 -0.016 0.000 0.316 209 W C 0.041 176.433 176.519 -0.213 0.000 1.211 209 W CA -0.774 56.365 57.345 -0.343 0.000 1.201 209 W CB 0.512 29.614 29.460 -0.596 0.000 1.184 209 W HN 0.454 nan 8.180 nan 0.000 0.544 210 I N 4.516 125.130 120.570 0.073 0.000 2.448 210 I HA 0.230 4.393 4.170 -0.012 0.000 0.281 210 I C -0.838 175.356 176.117 0.129 0.000 1.027 210 I CA -0.886 60.431 61.300 0.029 0.000 1.111 210 I CB 0.902 38.755 38.000 -0.246 0.000 1.236 210 I HN -0.082 nan 8.210 nan 0.000 0.452 211 V N 7.011 127.076 119.914 0.251 0.000 2.384 211 V HA 0.392 4.505 4.120 -0.012 0.000 0.287 211 V C 0.286 176.534 176.094 0.257 0.000 1.020 211 V CA -0.601 61.809 62.300 0.184 0.000 0.850 211 V CB 1.781 33.690 31.823 0.143 0.000 0.987 211 V HN 0.498 nan 8.190 nan 0.000 0.436 212 L N 4.312 125.588 121.223 0.088 0.000 2.380 212 L HA 0.306 4.639 4.340 -0.012 0.000 0.273 212 L C 1.659 178.581 176.870 0.086 0.000 1.138 212 L CA -0.092 54.778 54.840 0.050 0.000 0.832 212 L CB 0.554 42.607 42.059 -0.011 0.000 1.124 212 L HN 0.702 nan 8.230 nan 0.000 0.454 213 K N 2.277 122.583 120.400 -0.156 0.000 2.097 213 K HA -0.097 4.215 4.320 -0.012 0.000 0.205 213 K C 0.710 177.316 176.600 0.009 0.000 1.050 213 K CA 1.009 57.153 56.287 -0.238 0.000 0.938 213 K CB 0.230 32.252 32.500 -0.797 0.000 0.718 213 K HN 0.625 nan 8.250 nan 0.000 0.442 214 E N 1.887 122.050 120.200 -0.061 0.000 2.194 214 E HA 0.162 4.505 4.350 -0.012 0.000 0.284 214 E C -2.423 174.195 176.600 0.030 0.000 1.035 214 E CA -2.704 53.683 56.400 -0.021 0.000 0.836 214 E CB 1.064 30.723 29.700 -0.068 0.000 1.070 214 E HN 0.098 nan 8.360 nan 0.000 0.401 215 P HA 0.149 nan 4.420 nan 0.000 0.274 215 P C -0.501 176.822 177.300 0.038 0.000 1.246 215 P CA -0.203 62.908 63.100 0.020 0.000 0.795 215 P CB 0.508 32.169 31.700 -0.064 0.000 1.006 216 I N -2.048 118.556 120.570 0.057 0.000 2.676 216 I HA 0.657 4.820 4.170 -0.012 0.000 0.309 216 I C -0.027 176.136 176.117 0.077 0.000 0.990 216 I CA -0.848 60.491 61.300 0.065 0.000 1.168 216 I CB 1.847 39.895 38.000 0.080 0.000 1.343 216 I HN 0.239 nan 8.210 nan 0.000 0.482 217 S N 4.386 120.124 115.700 0.064 0.000 2.509 217 S HA 0.814 5.277 4.470 -0.012 0.000 0.297 217 S C -0.364 174.263 174.600 0.044 0.000 1.118 217 S CA -0.479 57.757 58.200 0.060 0.000 1.074 217 S CB 1.669 64.898 63.200 0.049 0.000 1.038 217 S HN 1.022 nan 8.310 nan 0.000 0.498 218 V N 0.290 120.219 119.914 0.025 0.000 3.001 218 V HA 0.906 5.019 4.120 -0.012 0.000 0.314 218 V C 0.062 176.130 176.094 -0.043 0.000 1.099 218 V CA -0.651 61.637 62.300 -0.019 0.000 0.989 218 V CB 1.268 33.049 31.823 -0.071 0.000 1.040 218 V HN 1.198 nan 8.190 nan 0.000 0.434 219 S N 0.952 116.612 115.700 -0.067 0.000 2.652 219 S HA 0.328 4.791 4.470 -0.012 0.000 0.270 219 S C 1.365 175.908 174.600 -0.095 0.000 1.243 219 S CA 0.386 58.549 58.200 -0.062 0.000 0.999 219 S CB 1.257 64.426 63.200 -0.052 0.000 0.973 219 S HN 1.452 nan 8.310 nan 0.000 0.544 220 S N 0.757 116.416 115.700 -0.069 0.000 2.374 220 S HA -0.194 4.269 4.470 -0.012 0.000 0.227 220 S C 1.590 176.128 174.600 -0.103 0.000 1.037 220 S CA 2.008 60.163 58.200 -0.074 0.000 1.024 220 S CB -0.850 62.324 63.200 -0.043 0.000 0.861 220 S HN 0.809 nan 8.310 nan 0.000 0.456 221 E N 0.914 121.059 120.200 -0.092 0.000 2.077 221 E HA -0.108 4.234 4.350 -0.012 0.000 0.193 221 E C 2.401 178.907 176.600 -0.156 0.000 0.989 221 E CA 1.292 57.632 56.400 -0.099 0.000 0.800 221 E CB -0.233 29.424 29.700 -0.071 0.000 0.746 221 E HN 0.625 nan 8.360 nan 0.000 0.452 222 Q N -0.080 119.606 119.800 -0.191 0.000 2.020 222 Q HA -0.132 4.201 4.340 -0.012 0.000 0.202 222 Q C 2.279 177.948 176.000 -0.551 0.000 0.982 222 Q CA 1.510 57.134 55.803 -0.298 0.000 0.838 222 Q CB -0.139 28.440 28.738 -0.264 0.000 0.899 222 Q HN 0.169 nan 8.270 nan 0.000 0.423 223 V N 1.363 120.939 119.914 -0.563 0.000 2.407 223 V HA -0.251 3.861 4.120 -0.012 0.000 0.248 223 V C 2.201 178.019 176.094 -0.460 0.000 1.055 223 V CA 1.248 63.099 62.300 -0.747 0.000 1.049 223 V CB -0.498 31.087 31.823 -0.397 0.000 0.662 223 V HN 0.419 nan 8.190 nan 0.000 0.455 224 L N -0.194 120.873 121.223 -0.259 0.000 2.043 224 L HA -0.249 4.084 4.340 -0.012 0.000 0.212 224 L C 2.677 179.470 176.870 -0.130 0.000 1.075 224 L CA 1.874 56.630 54.840 -0.139 0.000 0.752 224 L CB -0.394 41.608 42.059 -0.096 0.000 0.891 224 L HN 0.358 nan 8.230 nan 0.000 0.432 225 K N -0.834 119.462 120.400 -0.174 0.000 2.148 225 K HA -0.161 4.152 4.320 -0.012 0.000 0.204 225 K C 1.980 178.532 176.600 -0.080 0.000 1.050 225 K CA 0.968 57.184 56.287 -0.118 0.000 0.942 225 K CB -0.165 32.261 32.500 -0.123 0.000 0.724 225 K HN 0.208 nan 8.250 nan 0.000 0.446 226 F N 1.658 121.339 119.950 -0.449 0.000 2.161 226 F HA -0.117 4.409 4.527 -0.002 0.000 0.300 226 F C 1.999 177.535 175.800 -0.440 0.000 1.089 226 F CA 1.126 58.673 58.000 -0.755 0.000 1.282 226 F CB -0.698 37.416 39.000 -1.477 0.000 1.010 226 F HN -0.018 nan 8.300 nan 0.000 0.485 227 R N 0.054 120.546 120.500 -0.013 0.000 2.323 227 R HA -0.051 4.282 4.340 -0.012 0.000 0.198 227 R C 1.498 177.865 176.300 0.112 0.000 0.988 227 R CA 0.404 56.619 56.100 0.192 0.000 1.041 227 R CB -0.201 30.200 30.300 0.169 0.000 0.926 227 R HN 0.241 nan 8.270 nan 0.000 0.476 228 K N 0.196 120.616 120.400 0.034 0.000 2.367 228 K HA 0.155 4.467 4.320 -0.012 0.000 0.194 228 K C 0.310 176.911 176.600 0.003 0.000 1.027 228 K CA -0.048 56.246 56.287 0.011 0.000 1.075 228 K CB 0.382 32.870 32.500 -0.020 0.000 0.845 228 K HN 0.044 nan 8.250 nan 0.000 0.529 229 L N 1.094 122.329 121.223 0.020 0.000 2.474 229 L HA 0.039 4.371 4.340 -0.012 0.000 0.259 229 L C 0.080 176.938 176.870 -0.020 0.000 1.232 229 L CA 0.148 54.994 54.840 0.010 0.000 0.821 229 L CB 0.315 42.422 42.059 0.081 0.000 1.108 229 L HN 0.161 nan 8.230 nan 0.000 0.495 230 N N -0.589 118.089 118.700 -0.037 0.000 2.269 230 N HA 0.264 4.997 4.740 -0.012 0.000 0.304 230 N C -0.086 175.403 175.510 -0.035 0.000 1.072 230 N CA -0.694 52.329 53.050 -0.045 0.000 0.802 230 N CB 1.727 40.217 38.487 0.005 0.000 1.348 230 N HN 0.346 nan 8.380 nan 0.000 0.484 231 F N 0.555 120.513 119.950 0.013 0.000 2.293 231 F HA -0.038 4.458 4.527 -0.051 0.000 0.297 231 F C 1.640 177.390 175.800 -0.084 0.000 1.089 231 F CA 0.319 58.287 58.000 -0.053 0.000 1.377 231 F CB -0.245 38.722 39.000 -0.054 0.000 1.051 231 F HN 0.493 nan 8.300 nan 0.000 0.511 232 N N 0.744 119.531 118.700 0.144 0.000 2.424 232 N HA 0.179 4.912 4.740 -0.012 0.000 0.257 232 N C 0.471 175.996 175.510 0.024 0.000 1.250 232 N CA 0.227 53.313 53.050 0.059 0.000 0.946 232 N CB 0.741 39.262 38.487 0.057 0.000 1.175 232 N HN 0.092 nan 8.380 nan 0.000 0.477 233 G N -0.632 108.170 108.800 0.004 0.000 2.537 233 G HA2 0.104 4.056 3.960 -0.012 0.000 0.273 233 G HA3 0.104 4.056 3.960 -0.012 0.000 0.273 233 G C -0.344 174.556 174.900 -0.000 0.000 1.189 233 G CA -0.553 44.545 45.100 -0.003 0.000 0.881 233 G HN 0.760 nan 8.290 nan 0.000 0.535 234 E N -0.573 119.625 120.200 -0.004 0.000 2.529 234 E HA 0.280 4.622 4.350 -0.012 0.000 0.259 234 E C 1.450 178.048 176.600 -0.003 0.000 0.966 234 E CA 1.246 57.643 56.400 -0.004 0.000 0.937 234 E CB -0.012 29.683 29.700 -0.008 0.000 0.923 234 E HN 1.011 nan 8.360 nan 0.000 0.468 235 G N 3.590 112.389 108.800 -0.001 0.000 2.241 235 G HA2 -0.294 3.658 3.960 -0.012 0.000 0.244 235 G HA3 -0.294 3.658 3.960 -0.012 0.000 0.244 235 G C 0.112 175.013 174.900 0.001 0.000 0.998 235 G CA 0.333 45.432 45.100 -0.001 0.000 0.621 235 G HN 0.591 nan 8.290 nan 0.000 0.519 236 E N 1.486 121.688 120.200 0.003 0.000 2.314 236 E HA 0.487 4.829 4.350 -0.012 0.000 0.262 236 E C -2.224 174.385 176.600 0.014 0.000 1.093 236 E CA -1.831 54.572 56.400 0.007 0.000 0.908 236 E CB 0.779 30.483 29.700 0.006 0.000 1.091 236 E HN 0.130 nan 8.360 nan 0.000 0.425 237 P HA -0.065 nan 4.420 nan 0.000 0.265 237 P C -0.827 176.495 177.300 0.036 0.000 1.193 237 P CA 0.312 63.427 63.100 0.024 0.000 0.765 237 P CB 0.364 32.079 31.700 0.025 0.000 0.823 238 E N 2.055 122.278 120.200 0.037 0.000 2.324 238 E HA 0.076 4.419 4.350 -0.012 0.000 0.271 238 E C -0.554 176.088 176.600 0.069 0.000 1.028 238 E CA -0.090 56.338 56.400 0.046 0.000 0.890 238 E CB 0.315 30.036 29.700 0.035 0.000 1.004 238 E HN 0.202 nan 8.360 nan 0.000 0.431 239 E N 4.396 124.655 120.200 0.099 0.000 2.265 239 E HA 0.251 4.593 4.350 -0.012 0.000 0.262 239 E C -1.199 175.486 176.600 0.141 0.000 0.889 239 E CA -0.559 55.931 56.400 0.150 0.000 0.789 239 E CB 0.916 30.741 29.700 0.208 0.000 1.221 239 E HN 0.511 nan 8.360 nan 0.000 0.414 240 L N 3.531 124.805 121.223 0.085 0.000 2.485 240 L HA 0.234 4.566 4.340 -0.012 0.000 0.275 240 L C 1.008 177.744 176.870 -0.224 0.000 1.207 240 L CA 0.158 54.994 54.840 -0.008 0.000 0.855 240 L CB 0.383 42.470 42.059 0.047 0.000 1.114 240 L HN 0.509 nan 8.230 nan 0.000 0.485 241 M N 5.750 125.103 119.600 -0.412 0.000 2.383 241 M HA 0.338 4.810 4.480 -0.012 0.000 0.337 241 M C -0.822 175.298 176.300 -0.299 0.000 1.422 241 M CA -0.313 54.405 55.300 -0.970 0.000 1.333 241 M CB -0.083 32.171 32.600 -0.576 0.000 1.488 241 M HN 0.475 nan 8.290 nan 0.000 0.454 242 V N 0.977 120.718 119.914 -0.288 0.000 3.114 242 V HA 0.553 4.666 4.120 -0.012 0.000 0.308 242 V C -0.422 175.648 176.094 -0.040 0.000 1.168 242 V CA -0.981 61.296 62.300 -0.038 0.000 1.015 242 V CB 1.950 33.878 31.823 0.175 0.000 1.050 242 V HN 0.745 nan 8.190 nan 0.000 0.433 243 D N 2.271 122.675 120.400 0.006 0.000 2.689 243 D HA -0.151 4.481 4.640 -0.012 0.000 0.237 243 D C 0.206 176.269 176.300 -0.396 0.000 1.148 243 D CA 1.385 55.397 54.000 0.019 0.000 0.656 243 D CB -0.858 39.961 40.800 0.031 0.000 1.050 243 D HN 1.064 nan 8.370 nan 0.000 0.426 244 N N 0.395 118.808 118.700 -0.479 0.000 2.994 244 N HA 0.079 4.812 4.740 -0.012 0.000 0.306 244 N C -0.095 175.092 175.510 -0.538 0.000 1.348 244 N CA -0.569 51.819 53.050 -1.102 0.000 1.109 244 N CB -0.413 37.633 38.487 -0.735 0.000 1.415 244 N HN 0.431 nan 8.380 nan 0.000 0.529 245 W N -0.569 120.577 121.300 -0.258 0.000 2.761 245 W HA 0.547 5.199 4.660 -0.013 0.000 0.340 245 W C -0.516 176.121 176.519 0.197 0.000 1.072 245 W CA -1.065 56.316 57.345 0.059 0.000 1.215 245 W CB 0.811 30.297 29.460 0.044 0.000 1.420 245 W HN -0.127 nan 8.180 nan 0.000 0.519 246 R N 3.100 123.834 120.500 0.390 0.000 2.368 246 R HA 0.443 4.775 4.340 -0.012 0.000 0.302 246 R C -2.248 174.202 176.300 0.250 0.000 1.002 246 R CA -1.493 54.717 56.100 0.183 0.000 0.929 246 R CB 1.301 31.701 30.300 0.166 0.000 1.073 246 R HN 0.108 nan 8.270 nan 0.000 0.464 247 P HA 0.057 nan 4.420 nan 0.000 0.272 247 P C -1.074 176.264 177.300 0.063 0.000 1.230 247 P CA -0.256 62.969 63.100 0.209 0.000 0.788 247 P CB 0.640 32.396 31.700 0.094 0.000 0.949 248 A N 2.288 125.132 122.820 0.040 0.000 2.540 248 A HA 0.107 4.420 4.320 -0.012 0.000 0.239 248 A C 0.311 177.868 177.584 -0.045 0.000 1.061 248 A CA 0.287 52.300 52.037 -0.041 0.000 0.758 248 A CB -0.461 18.509 19.000 -0.051 0.000 0.991 248 A HN 0.414 nan 8.150 nan 0.000 0.502 249 Q N 1.091 120.853 119.800 -0.063 0.000 2.241 249 Q HA 0.501 4.833 4.340 -0.012 0.000 0.262 249 Q C -2.509 173.461 176.000 -0.051 0.000 1.014 249 Q CA -2.056 53.720 55.803 -0.045 0.000 0.885 249 Q CB 0.500 29.224 28.738 -0.023 0.000 1.311 249 Q HN 0.509 nan 8.270 nan 0.000 0.461 250 P HA 0.032 nan 4.420 nan 0.000 0.271 250 P C 0.554 177.832 177.300 -0.037 0.000 1.216 250 P CA -0.261 62.816 63.100 -0.039 0.000 0.771 250 P CB 0.560 32.244 31.700 -0.027 0.000 0.864 251 L N 3.304 124.495 121.223 -0.053 0.000 2.083 251 L HA -0.140 4.192 4.340 -0.012 0.000 0.209 251 L C 1.223 178.086 176.870 -0.012 0.000 1.083 251 L CA 1.664 56.471 54.840 -0.055 0.000 0.752 251 L CB -0.865 41.147 42.059 -0.079 0.000 0.899 251 L HN 0.488 nan 8.230 nan 0.000 0.433 252 K N -0.768 119.627 120.400 -0.009 0.000 1.844 252 K HA -0.296 4.016 4.320 -0.012 0.000 0.160 252 K C 0.190 176.798 176.600 0.013 0.000 1.448 252 K CA 1.782 58.072 56.287 0.005 0.000 0.446 252 K CB -1.375 31.134 32.500 0.016 0.000 0.635 252 K HN 0.442 nan 8.250 nan 0.000 0.848 253 N N 2.902 121.618 118.700 0.025 0.000 3.209 253 N HA 0.133 4.866 4.740 -0.012 0.000 0.309 253 N C -0.573 174.963 175.510 0.043 0.000 1.384 253 N CA 0.153 53.220 53.050 0.028 0.000 1.173 253 N CB 0.305 38.809 38.487 0.028 0.000 1.460 253 N HN 0.222 nan 8.380 nan 0.000 0.534 254 R N 0.092 120.619 120.500 0.045 0.000 2.807 254 R HA 0.360 4.692 4.340 -0.012 0.000 0.276 254 R C -0.562 175.769 176.300 0.051 0.000 0.979 254 R CA -0.734 55.408 56.100 0.070 0.000 0.928 254 R CB 1.825 32.192 30.300 0.112 0.000 1.191 254 R HN 0.092 nan 8.270 nan 0.000 0.471 255 Q N 1.899 121.744 119.800 0.074 0.000 2.312 255 Q HA 0.429 4.762 4.340 -0.012 0.000 0.263 255 Q C -0.697 175.363 176.000 0.100 0.000 0.995 255 Q CA -0.623 55.217 55.803 0.062 0.000 0.853 255 Q CB 2.224 30.995 28.738 0.055 0.000 1.300 255 Q HN 0.533 nan 8.270 nan 0.000 0.448 256 I N 2.498 123.111 120.570 0.070 0.000 2.395 256 I HA 0.222 4.385 4.170 -0.012 0.000 0.289 256 I C 0.191 176.401 176.117 0.155 0.000 1.023 256 I CA -0.180 61.197 61.300 0.129 0.000 1.350 256 I CB 0.855 38.867 38.000 0.020 0.000 1.409 256 I HN 0.187 nan 8.210 nan 0.000 0.507 257 K N 4.757 125.283 120.400 0.209 0.000 2.156 257 K HA 0.791 5.104 4.320 -0.012 0.000 0.254 257 K C -0.736 175.975 176.600 0.185 0.000 0.950 257 K CA -0.556 55.820 56.287 0.148 0.000 0.849 257 K CB 2.009 34.567 32.500 0.096 0.000 1.100 257 K HN 0.665 nan 8.250 nan 0.000 0.434 258 A N 0.584 123.435 122.820 0.052 0.000 2.340 258 A HA 0.338 4.651 4.320 -0.012 0.000 0.331 258 A C 0.531 177.971 177.584 -0.239 0.000 1.140 258 A CA -0.622 51.317 52.037 -0.163 0.000 0.801 258 A CB 1.101 19.837 19.000 -0.439 0.000 1.234 258 A HN 0.770 nan 8.150 nan 0.000 0.469 259 S N 0.359 115.819 115.700 -0.400 0.000 2.593 259 S HA 0.319 4.781 4.470 -0.012 0.000 0.217 259 S C 0.007 174.669 174.600 0.104 0.000 0.966 259 S CA 0.178 58.184 58.200 -0.323 0.000 0.914 259 S CB -0.785 61.855 63.200 -0.932 0.000 0.776 259 S HN 1.202 nan 8.310 nan 0.000 0.523 260 F N -0.553 119.366 119.950 -0.051 0.000 2.578 260 F HA 0.744 5.264 4.527 -0.013 0.000 0.311 260 F C -0.518 175.018 175.800 -0.439 0.000 1.094 260 F CA -1.624 56.257 58.000 -0.200 0.000 0.923 260 F CB 1.145 39.994 39.000 -0.252 0.000 1.230 260 F HN -0.162 nan 8.300 nan 0.000 0.450 261 K N 0.000 119.968 120.400 -0.720 0.000 2.780 261 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 261 K CA 0.000 55.821 56.287 -0.777 0.000 0.838 261 K CB 0.000 32.015 32.500 -0.808 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543