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 2uu7_1_L DATA FIRST_RESID 3 DATA SEQUENCE TSASSHLNKG IKQVYMSLPQ GEKVQAMYIW IDGTGEGLRC KTRTLDSEPK DATA SEQUENCE GVEELPEWNF DGSSTFQSEG SNSDMYLVPA AMFRDPFRKD PNKLVFCEVF DATA SEQUENCE KYNRKPAETN LRHTCKRIMD MVSNQHPWFG MEQEYTLMGT DGHPFGWPSN DATA SEQUENCE GFPGPQGPYY CGVGADKAYG RDIVEAHYRA CLYAGIKIAG TNAEVMPAQW DATA SEQUENCE EFQIGPCEGI DMGDHLWVAR FILHRVCEDF GVIATFDPKP IPGNWNGAGC DATA SEQUENCE HTNFSTKAMR EENGLKYIEE SIEKLSKRHQ YHIRAYDPKG GLDNARRLTG DATA SEQUENCE FHETSNINDF SAGVANRGAS IRIPRTVGQE KKGYFEDRRP SANCDPFSVT DATA SEQUENCE EALIRTCLLN ETGDEPFQYK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.756 174.700 0.093 0.000 1.109 3 T CA 0.000 62.195 62.100 0.158 0.000 1.349 3 T CB 0.000 68.951 68.868 0.139 0.000 0.612 4 S N 1.767 117.435 115.700 -0.054 0.000 2.563 4 S HA 0.607 5.077 4.470 0.000 0.000 0.284 4 S C 1.849 176.411 174.600 -0.063 0.000 1.331 4 S CA 0.109 58.273 58.200 -0.061 0.000 1.047 4 S CB 1.047 64.190 63.200 -0.095 0.000 0.859 4 S HN 0.833 nan 8.310 nan 0.000 0.514 5 A N 3.723 126.574 122.820 0.053 0.000 1.908 5 A HA -0.029 4.291 4.320 0.000 0.000 0.218 5 A C 2.410 180.018 177.584 0.039 0.000 1.181 5 A CA 1.979 54.099 52.037 0.137 0.000 0.627 5 A CB -1.505 17.540 19.000 0.076 0.000 0.818 5 A HN 1.005 nan 8.150 nan 0.000 0.445 6 S N 0.657 116.331 115.700 -0.042 0.000 2.423 6 S HA -0.147 4.323 4.470 0.000 0.000 0.231 6 S C 2.161 176.692 174.600 -0.115 0.000 1.014 6 S CA 1.459 59.618 58.200 -0.068 0.000 0.965 6 S CB -0.480 62.669 63.200 -0.085 0.000 0.785 6 S HN 0.910 nan 8.310 nan 0.000 0.495 7 S N 1.730 117.306 115.700 -0.207 0.000 2.447 7 S HA -0.131 4.339 4.470 0.000 0.000 0.233 7 S C 1.383 175.816 174.600 -0.279 0.000 1.006 7 S CA 0.759 58.794 58.200 -0.275 0.000 0.957 7 S CB -0.646 62.354 63.200 -0.334 0.000 0.773 7 S HN 0.624 nan 8.310 nan 0.000 0.507 8 H N 0.886 119.947 119.070 -0.015 0.000 2.551 8 H HA 0.375 4.931 4.556 0.000 0.000 0.266 8 H C 0.685 176.005 175.328 -0.013 0.000 0.977 8 H CA -0.047 55.997 56.048 -0.007 0.000 1.163 8 H CB -0.233 29.528 29.762 -0.001 0.000 1.381 8 H HN 0.398 nan 8.280 nan 0.000 0.581 9 L N 1.578 122.829 121.223 0.048 0.000 2.482 9 L HA -0.025 4.315 4.340 0.000 0.000 0.273 9 L C 1.331 178.209 176.870 0.014 0.000 1.228 9 L CA -0.095 54.759 54.840 0.024 0.000 0.827 9 L CB 0.325 42.379 42.059 -0.008 0.000 1.099 9 L HN 0.129 nan 8.230 nan 0.000 0.494 10 N N 1.863 120.574 118.700 0.018 0.000 2.406 10 N HA -0.034 4.706 4.740 0.000 0.000 0.265 10 N C 0.465 175.979 175.510 0.007 0.000 1.203 10 N CA -0.053 53.008 53.050 0.018 0.000 0.945 10 N CB 0.868 39.370 38.487 0.025 0.000 1.165 10 N HN 0.423 nan 8.380 nan 0.000 0.485 11 K N 2.781 123.176 120.400 -0.009 0.000 2.288 11 K HA 0.014 4.334 4.320 0.000 0.000 0.201 11 K C 1.687 178.282 176.600 -0.008 0.000 1.048 11 K CA 0.493 56.764 56.287 -0.027 0.000 0.956 11 K CB -0.459 32.003 32.500 -0.064 0.000 0.746 11 K HN 0.657 nan 8.250 nan 0.000 0.461 12 G N 1.232 110.033 108.800 0.002 0.000 2.432 12 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 12 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 12 G C 1.655 176.570 174.900 0.024 0.000 1.135 12 G CA 0.314 45.417 45.100 0.006 0.000 0.767 12 G HN 0.213 nan 8.290 nan 0.000 0.550 13 I N 0.174 120.773 120.570 0.048 0.000 2.179 13 I HA -0.156 4.014 4.170 0.000 0.000 0.242 13 I C 2.768 179.004 176.117 0.198 0.000 1.088 13 I CA 1.289 62.653 61.300 0.106 0.000 1.357 13 I CB -0.166 37.907 38.000 0.122 0.000 1.051 13 I HN 0.137 nan 8.210 nan 0.000 0.409 14 K N 0.505 120.982 120.400 0.128 0.000 2.032 14 K HA -0.299 4.021 4.320 0.000 0.000 0.209 14 K C 2.236 178.914 176.600 0.130 0.000 1.048 14 K CA 1.778 58.141 56.287 0.126 0.000 0.927 14 K CB -0.114 32.401 32.500 0.024 0.000 0.712 14 K HN 0.093 nan 8.250 nan 0.000 0.441 15 Q N 0.904 120.740 119.800 0.060 0.000 2.112 15 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 15 Q C 1.986 178.001 176.000 0.025 0.000 0.987 15 Q CA 1.692 57.512 55.803 0.029 0.000 0.858 15 Q CB -0.567 28.171 28.738 0.000 0.000 0.905 15 Q HN 0.204 nan 8.270 nan 0.000 0.420 16 V N -0.103 119.813 119.914 0.003 0.000 2.282 16 V HA -0.305 3.815 4.120 0.000 0.000 0.249 16 V C 1.921 177.948 176.094 -0.113 0.000 1.057 16 V CA 2.196 64.441 62.300 -0.092 0.000 1.032 16 V CB -0.700 31.006 31.823 -0.195 0.000 0.645 16 V HN 0.408 nan 8.190 nan 0.000 0.447 17 Y N -1.870 118.425 120.300 -0.008 0.000 2.263 17 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 17 Y C 2.497 178.396 175.900 -0.002 0.000 1.130 17 Y CA 1.051 59.149 58.100 -0.004 0.000 1.179 17 Y CB -0.355 38.103 38.460 -0.004 0.000 0.998 17 Y HN 0.139 nan 8.280 nan 0.000 0.532 18 M N -0.382 119.311 119.600 0.155 0.000 2.446 18 M HA -0.100 4.380 4.480 0.000 0.000 0.263 18 M C 1.529 177.859 176.300 0.050 0.000 1.066 18 M CA 1.219 56.571 55.300 0.087 0.000 1.087 18 M CB -1.255 31.379 32.600 0.057 0.000 1.406 18 M HN 0.272 nan 8.290 nan 0.000 0.459 19 S N -0.862 114.857 115.700 0.031 0.000 2.583 19 S HA 0.345 4.815 4.470 0.000 0.000 0.239 19 S C 0.375 174.979 174.600 0.006 0.000 0.966 19 S CA -0.512 57.694 58.200 0.010 0.000 0.973 19 S CB -0.477 62.719 63.200 -0.006 0.000 0.794 19 S HN 0.313 nan 8.310 nan 0.000 0.463 20 L N 2.490 123.725 121.223 0.021 0.000 2.367 20 L HA 0.374 4.714 4.340 0.000 0.000 0.275 20 L C -2.252 174.633 176.870 0.027 0.000 1.129 20 L CA -1.998 52.854 54.840 0.020 0.000 0.839 20 L CB -0.015 42.069 42.059 0.041 0.000 1.133 20 L HN 0.046 nan 8.230 nan 0.000 0.453 21 P HA -0.027 nan 4.420 nan 0.000 0.263 21 P C 0.010 177.327 177.300 0.028 0.000 1.195 21 P CA -0.148 62.964 63.100 0.021 0.000 0.762 21 P CB 0.532 32.241 31.700 0.015 0.000 0.799 22 Q N 2.831 122.650 119.800 0.032 0.000 2.354 22 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 22 Q C 0.811 176.830 176.000 0.031 0.000 0.933 22 Q CA 0.646 56.470 55.803 0.036 0.000 0.901 22 Q CB -0.068 28.696 28.738 0.043 0.000 1.007 22 Q HN 0.534 nan 8.270 nan 0.000 0.495 23 G N 1.092 109.907 108.800 0.025 0.000 2.548 23 G HA2 -0.294 3.666 3.960 0.000 0.000 0.208 23 G HA3 -0.294 3.666 3.960 0.000 0.000 0.208 23 G C -0.242 174.670 174.900 0.020 0.000 1.308 23 G CA -0.013 45.100 45.100 0.021 0.000 0.924 23 G HN 0.296 nan 8.290 nan 0.000 0.540 24 E N 0.507 120.717 120.200 0.017 0.000 2.216 24 E HA 0.036 4.386 4.350 0.000 0.000 0.192 24 E C 1.123 177.733 176.600 0.016 0.000 0.988 24 E CA 0.719 57.128 56.400 0.015 0.000 0.834 24 E CB -0.007 29.699 29.700 0.010 0.000 0.772 24 E HN 0.355 nan 8.360 nan 0.000 0.479 25 K N 1.090 121.501 120.400 0.018 0.000 2.336 25 K HA 0.189 4.509 4.320 0.000 0.000 0.262 25 K C -0.167 176.449 176.600 0.027 0.000 0.992 25 K CA 0.072 56.370 56.287 0.019 0.000 0.927 25 K CB 1.259 33.770 32.500 0.018 0.000 0.956 25 K HN -0.133 nan 8.250 nan 0.000 0.495 26 V N 1.734 121.665 119.914 0.029 0.000 2.841 26 V HA 0.183 4.303 4.120 0.000 0.000 0.310 26 V C -0.584 175.541 176.094 0.052 0.000 1.090 26 V CA -0.957 61.368 62.300 0.041 0.000 0.930 26 V CB 2.117 33.962 31.823 0.036 0.000 1.014 26 V HN 0.625 nan 8.190 nan 0.000 0.425 27 Q N 2.383 122.227 119.800 0.073 0.000 2.257 27 Q HA 0.766 5.106 4.340 0.000 0.000 0.255 27 Q C -0.400 175.677 176.000 0.127 0.000 0.920 27 Q CA -0.456 55.406 55.803 0.098 0.000 0.927 27 Q CB 2.196 31.000 28.738 0.110 0.000 1.229 27 Q HN 0.891 nan 8.270 nan 0.000 0.433 28 A N 3.343 126.260 122.820 0.162 0.000 2.304 28 A HA 0.571 4.891 4.320 0.000 0.000 0.314 28 A C -0.862 176.934 177.584 0.353 0.000 1.187 28 A CA -0.655 51.517 52.037 0.225 0.000 0.810 28 A CB 0.845 19.994 19.000 0.249 0.000 1.183 28 A HN 0.843 nan 8.150 nan 0.000 0.487 29 M N 3.520 123.304 119.600 0.306 0.000 2.061 29 M HA 0.510 4.990 4.480 0.000 0.000 0.346 29 M C -1.753 174.767 176.300 0.366 0.000 1.112 29 M CA -0.387 55.124 55.300 0.351 0.000 1.021 29 M CB 0.268 33.023 32.600 0.260 0.000 1.530 29 M HN 0.640 nan 8.290 nan 0.000 0.437 30 Y N 5.398 125.879 120.300 0.301 0.000 2.316 30 Y HA 0.468 5.018 4.550 0.000 0.000 0.331 30 Y C -0.182 175.875 175.900 0.261 0.000 1.083 30 Y CA -0.291 58.002 58.100 0.322 0.000 1.206 30 Y CB 0.617 39.358 38.460 0.468 0.000 1.195 30 Y HN 0.555 nan 8.280 nan 0.000 0.497 31 I N 3.804 124.551 120.570 0.294 0.000 2.474 31 I HA 0.433 4.603 4.170 0.000 0.000 0.294 31 I C -0.861 175.499 176.117 0.406 0.000 1.005 31 I CA -0.673 60.677 61.300 0.084 0.000 1.113 31 I CB 1.425 39.271 38.000 -0.258 0.000 1.289 31 I HN 0.767 nan 8.210 nan 0.000 0.436 32 W N 5.367 126.644 121.300 -0.038 0.000 3.003 32 W HA 0.775 5.435 4.660 0.000 0.000 0.362 32 W C -2.085 174.372 176.519 -0.104 0.000 1.213 32 W CA -1.041 56.254 57.345 -0.083 0.000 1.157 32 W CB 0.410 29.760 29.460 -0.182 0.000 1.493 32 W HN 0.064 nan 8.180 nan 0.000 0.589 33 I N 2.802 123.428 120.570 0.093 0.000 2.353 33 I HA 0.111 4.281 4.170 0.000 0.000 0.293 33 I C 0.398 176.555 176.117 0.067 0.000 0.992 33 I CA -0.592 60.648 61.300 -0.101 0.000 1.268 33 I CB 0.590 38.411 38.000 -0.298 0.000 1.387 33 I HN 0.360 nan 8.210 nan 0.000 0.478 34 D N 4.228 124.625 120.400 -0.006 0.000 2.406 34 D HA -0.046 4.594 4.640 0.000 0.000 0.234 34 D C 1.351 177.759 176.300 0.180 0.000 1.196 34 D CA 0.538 54.596 54.000 0.098 0.000 0.881 34 D CB 1.114 41.986 40.800 0.120 0.000 1.205 34 D HN 0.775 nan 8.370 nan 0.000 0.453 35 G N 0.171 109.126 108.800 0.257 0.000 2.527 35 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 35 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 35 G C 1.310 176.329 174.900 0.197 0.000 1.117 35 G CA 1.410 46.663 45.100 0.254 0.000 0.759 35 G HN 0.582 nan 8.290 nan 0.000 0.556 36 T N -2.809 111.864 114.554 0.199 0.000 3.081 36 T HA 0.333 4.683 4.350 0.000 0.000 0.255 36 T C 2.081 176.856 174.700 0.125 0.000 1.113 36 T CA 0.919 63.085 62.100 0.110 0.000 1.082 36 T CB 0.052 68.977 68.868 0.095 0.000 0.939 36 T HN 1.151 nan 8.240 nan 0.000 0.506 37 G N 1.401 110.291 108.800 0.150 0.000 2.175 37 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 37 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 37 G C 0.622 175.698 174.900 0.294 0.000 0.979 37 G CA 0.766 45.977 45.100 0.186 0.000 0.663 37 G HN 0.607 nan 8.290 nan 0.000 0.533 38 E N -0.884 119.478 120.200 0.270 0.000 2.399 38 E HA 0.248 4.598 4.350 0.000 0.000 0.206 38 E C 1.587 178.411 176.600 0.374 0.000 0.812 38 E CA 0.197 56.813 56.400 0.360 0.000 1.138 38 E CB 0.557 30.400 29.700 0.239 0.000 1.140 38 E HN 0.426 nan 8.360 nan 0.000 0.536 39 G N 1.395 110.327 108.800 0.222 0.000 2.448 39 G HA2 0.534 4.494 3.960 0.000 0.000 0.285 39 G HA3 0.534 4.494 3.960 0.000 0.000 0.285 39 G C -0.551 174.399 174.900 0.082 0.000 1.176 39 G CA -0.421 44.767 45.100 0.147 0.000 0.852 39 G HN -0.083 nan 8.290 nan 0.000 0.530 40 L N 1.154 122.418 121.223 0.069 0.000 2.334 40 L HA 0.670 5.010 4.340 0.000 0.000 0.272 40 L C 0.209 176.928 176.870 -0.252 0.000 1.020 40 L CA -1.084 53.745 54.840 -0.018 0.000 0.812 40 L CB 1.803 44.030 42.059 0.280 0.000 1.264 40 L HN 0.343 nan 8.230 nan 0.000 0.439 41 R N 0.958 121.062 120.500 -0.661 0.000 2.888 41 R HA 0.828 5.168 4.340 0.000 0.000 0.266 41 R C -1.103 174.542 176.300 -1.092 0.000 1.020 41 R CA -0.598 54.877 56.100 -1.041 0.000 0.963 41 R CB 1.943 31.179 30.300 -1.773 0.000 1.197 41 R HN 0.919 nan 8.270 nan 0.000 0.481 42 C N -1.363 117.466 119.300 -0.785 0.000 3.292 42 C HA 0.773 5.233 4.460 0.000 0.000 0.338 42 C C -1.294 173.664 174.990 -0.054 0.000 1.323 42 C CA -1.033 57.786 59.018 -0.333 0.000 1.232 42 C CB 2.111 29.817 27.740 -0.056 0.000 1.517 42 C HN 0.966 nan 8.230 nan 0.000 0.470 43 K N 0.149 120.659 120.400 0.184 0.000 2.571 43 K HA 0.840 5.160 4.320 0.000 0.000 0.289 43 K C -1.420 175.409 176.600 0.381 0.000 1.028 43 K CA -0.321 56.079 56.287 0.188 0.000 0.895 43 K CB 1.649 34.173 32.500 0.040 0.000 1.534 43 K HN 0.724 nan 8.250 nan 0.000 0.421 44 T N 1.087 115.883 114.554 0.403 0.000 2.886 44 T HA 0.480 4.830 4.350 0.000 0.000 0.292 44 T C -1.209 173.723 174.700 0.386 0.000 1.012 44 T CA -0.936 61.403 62.100 0.399 0.000 0.982 44 T CB 1.181 70.194 68.868 0.242 0.000 1.018 44 T HN 0.648 nan 8.240 nan 0.000 0.451 45 R N 0.717 121.321 120.500 0.172 0.000 2.807 45 R HA 0.758 5.098 4.340 0.000 0.000 0.276 45 R C -0.908 175.372 176.300 -0.032 0.000 0.979 45 R CA -0.868 55.179 56.100 -0.089 0.000 0.928 45 R CB 0.744 30.648 30.300 -0.660 0.000 1.191 45 R HN 0.430 nan 8.270 nan 0.000 0.471 46 T N 2.730 117.258 114.554 -0.043 0.000 2.907 46 T HA 0.347 4.697 4.350 0.000 0.000 0.298 46 T C 0.252 174.925 174.700 -0.045 0.000 1.017 46 T CA -0.386 61.703 62.100 -0.018 0.000 1.118 46 T CB 0.551 69.414 68.868 -0.008 0.000 0.948 46 T HN 0.300 nan 8.240 nan 0.000 0.531 47 L N 1.489 122.704 121.223 -0.014 0.000 2.301 47 L HA 0.459 4.799 4.340 0.000 0.000 0.264 47 L C 0.798 177.663 176.870 -0.008 0.000 1.016 47 L CA -0.991 53.839 54.840 -0.018 0.000 0.821 47 L CB 1.550 43.610 42.059 0.002 0.000 1.346 47 L HN 0.558 nan 8.230 nan 0.000 0.429 48 D N -0.095 120.299 120.400 -0.011 0.000 2.323 48 D HA 0.021 4.661 4.640 0.000 0.000 0.209 48 D C 0.285 176.585 176.300 0.000 0.000 0.973 48 D CA 0.724 54.720 54.000 -0.006 0.000 0.874 48 D CB 0.619 41.413 40.800 -0.010 0.000 0.930 48 D HN 0.581 nan 8.370 nan 0.000 0.521 49 S N -1.065 114.636 115.700 0.002 0.000 2.615 49 S HA 0.165 4.635 4.470 0.000 0.000 0.268 49 S C -0.840 173.765 174.600 0.008 0.000 1.146 49 S CA -1.073 57.130 58.200 0.006 0.000 0.818 49 S CB 2.266 65.467 63.200 0.003 0.000 1.111 49 S HN -0.026 nan 8.310 nan 0.000 0.465 50 E N 2.444 122.649 120.200 0.010 0.000 2.328 50 E HA 0.253 4.603 4.350 0.000 0.000 0.265 50 E C -1.971 174.631 176.600 0.003 0.000 1.057 50 E CA -1.526 54.880 56.400 0.010 0.000 0.916 50 E CB 0.256 29.962 29.700 0.010 0.000 0.993 50 E HN 0.404 nan 8.360 nan 0.000 0.446 51 P HA 0.009 nan 4.420 nan 0.000 0.271 51 P C -0.290 177.003 177.300 -0.013 0.000 1.216 51 P CA -0.153 62.944 63.100 -0.005 0.000 0.776 51 P CB 1.206 32.903 31.700 -0.005 0.000 0.881 52 K N 1.253 121.644 120.400 -0.016 0.000 2.361 52 K HA 0.267 4.587 4.320 0.000 0.000 0.196 52 K C 0.680 177.262 176.600 -0.030 0.000 1.039 52 K CA 0.458 56.733 56.287 -0.021 0.000 1.001 52 K CB -0.102 32.388 32.500 -0.016 0.000 0.795 52 K HN 0.775 nan 8.250 nan 0.000 0.495 53 G N -2.032 106.749 108.800 -0.031 0.000 2.547 53 G HA2 0.129 4.089 3.960 0.000 0.000 0.291 53 G HA3 0.129 4.089 3.960 0.000 0.000 0.291 53 G C -0.138 174.737 174.900 -0.041 0.000 1.471 53 G CA -0.281 44.794 45.100 -0.043 0.000 0.798 53 G HN -0.136 nan 8.290 nan 0.000 0.504 54 V N 0.281 120.163 119.914 -0.053 0.000 2.439 54 V HA -0.206 3.914 4.120 0.000 0.000 0.253 54 V C 2.523 178.604 176.094 -0.021 0.000 1.074 54 V CA 3.395 65.668 62.300 -0.046 0.000 1.076 54 V CB -0.489 31.305 31.823 -0.049 0.000 0.664 54 V HN 0.823 nan 8.190 nan 0.000 0.461 55 E N 0.259 120.451 120.200 -0.013 0.000 2.204 55 E HA -0.212 4.138 4.350 0.000 0.000 0.195 55 E C 1.949 178.550 176.600 0.001 0.000 0.990 55 E CA 1.564 57.963 56.400 -0.002 0.000 0.821 55 E CB -0.353 29.346 29.700 -0.003 0.000 0.750 55 E HN 0.760 nan 8.360 nan 0.000 0.477 56 E N 0.231 120.429 120.200 -0.004 0.000 2.511 56 E HA 0.039 4.389 4.350 0.000 0.000 0.196 56 E C -0.189 176.417 176.600 0.011 0.000 1.066 56 E CA -0.026 56.374 56.400 0.000 0.000 0.871 56 E CB 0.052 29.750 29.700 -0.005 0.000 0.863 56 E HN 0.260 nan 8.360 nan 0.000 0.520 57 L N 2.987 124.222 121.223 0.019 0.000 2.276 57 L HA 0.278 4.618 4.340 0.000 0.000 0.286 57 L C -1.959 174.969 176.870 0.098 0.000 1.061 57 L CA -2.272 52.599 54.840 0.051 0.000 0.807 57 L CB 0.454 42.522 42.059 0.015 0.000 1.177 57 L HN -0.145 nan 8.230 nan 0.000 0.429 58 P HA 0.031 nan 4.420 nan 0.000 0.269 58 P C -0.532 176.883 177.300 0.192 0.000 1.217 58 P CA -0.158 62.995 63.100 0.087 0.000 0.783 58 P CB 0.598 32.288 31.700 -0.016 0.000 0.898 59 E N -0.063 120.231 120.200 0.158 0.000 2.369 59 E HA 0.265 4.615 4.350 0.000 0.000 0.255 59 E C -0.630 176.134 176.600 0.272 0.000 1.172 59 E CA 0.049 56.594 56.400 0.242 0.000 0.932 59 E CB 0.542 30.349 29.700 0.179 0.000 1.040 59 E HN 0.437 nan 8.360 nan 0.000 0.454 60 W N 0.743 122.083 121.300 0.067 0.000 2.961 60 W HA 0.252 4.912 4.660 0.000 0.000 0.368 60 W C -1.417 175.052 176.519 -0.082 0.000 1.213 60 W CA -0.613 56.681 57.345 -0.085 0.000 1.173 60 W CB 0.982 30.218 29.460 -0.374 0.000 1.487 60 W HN 0.645 nan 8.180 nan 0.000 0.585 61 N N 1.013 119.649 118.700 -0.106 0.000 2.697 61 N HA 0.723 5.463 4.740 0.000 0.000 0.272 61 N C -1.371 173.800 175.510 -0.565 0.000 1.381 61 N CA -0.367 52.386 53.050 -0.494 0.000 0.797 61 N CB 2.894 41.019 38.487 -0.604 0.000 1.523 61 N HN 0.349 nan 8.380 nan 0.000 0.518 62 F N -2.365 117.185 119.950 -0.666 0.000 2.817 62 F HA 0.434 4.961 4.527 0.000 0.000 0.317 62 F C -1.544 174.047 175.800 -0.348 0.000 1.168 62 F CA -1.143 56.543 58.000 -0.524 0.000 0.911 62 F CB 0.867 39.523 39.000 -0.573 0.000 1.337 62 F HN 0.252 nan 8.300 nan 0.000 0.464 63 D N 0.989 121.360 120.400 -0.047 0.000 2.365 63 D HA 0.269 4.909 4.640 0.000 0.000 0.237 63 D C 1.176 177.487 176.300 0.019 0.000 1.190 63 D CA 0.374 54.308 54.000 -0.109 0.000 0.867 63 D CB 1.461 42.235 40.800 -0.043 0.000 1.050 63 D HN 0.877 nan 8.370 nan 0.000 0.491 64 G N 2.363 111.032 108.800 -0.218 0.000 2.509 64 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 64 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 64 G C 1.434 176.358 174.900 0.040 0.000 1.124 64 G CA 0.937 46.026 45.100 -0.019 0.000 0.776 64 G HN 0.539 nan 8.290 nan 0.000 0.547 65 S N -0.010 115.681 115.700 -0.016 0.000 2.489 65 S HA 0.038 4.508 4.470 0.000 0.000 0.228 65 S C 2.071 176.642 174.600 -0.047 0.000 0.995 65 S CA 1.189 59.380 58.200 -0.016 0.000 0.934 65 S CB -0.023 63.160 63.200 -0.029 0.000 0.771 65 S HN 0.126 nan 8.310 nan 0.000 0.522 66 S N 1.539 117.211 115.700 -0.046 0.000 2.593 66 S HA 0.106 4.576 4.470 0.000 0.000 0.217 66 S C 1.161 175.618 174.600 -0.238 0.000 0.966 66 S CA 0.712 58.843 58.200 -0.115 0.000 0.914 66 S CB 0.125 63.292 63.200 -0.054 0.000 0.776 66 S HN 0.890 nan 8.310 nan 0.000 0.523 67 T N -1.640 112.815 114.554 -0.164 0.000 3.393 67 T HA 0.393 4.743 4.350 0.000 0.000 0.298 67 T C 0.218 174.831 174.700 -0.145 0.000 1.004 67 T CA -0.617 61.351 62.100 -0.220 0.000 0.956 67 T CB -1.105 67.845 68.868 0.136 0.000 1.182 67 T HN 0.200 nan 8.240 nan 0.000 0.497 68 F N 0.702 120.706 119.950 0.090 0.000 3.091 68 F HA -0.216 4.311 4.527 0.000 0.000 0.288 68 F C 1.038 176.888 175.800 0.083 0.000 0.907 68 F CA 0.294 58.335 58.000 0.069 0.000 1.028 68 F CB -2.323 36.710 39.000 0.054 0.000 1.022 68 F HN 0.401 nan 8.300 nan 0.000 0.665 69 Q N -0.637 119.278 119.800 0.191 0.000 2.113 69 Q HA 0.261 4.601 4.340 0.000 0.000 0.225 69 Q C 0.396 176.453 176.000 0.094 0.000 0.786 69 Q CA 0.535 56.435 55.803 0.161 0.000 0.989 69 Q CB 1.378 30.239 28.738 0.205 0.000 1.174 69 Q HN 0.458 nan 8.270 nan 0.000 0.470 70 S N -0.902 114.841 115.700 0.072 0.000 2.636 70 S HA 0.406 4.876 4.470 0.000 0.000 0.266 70 S C -1.649 172.968 174.600 0.027 0.000 1.147 70 S CA -0.966 57.259 58.200 0.041 0.000 0.815 70 S CB 1.294 64.497 63.200 0.006 0.000 1.119 70 S HN 0.049 nan 8.310 nan 0.000 0.470 71 E N 0.507 120.714 120.200 0.011 0.000 2.227 71 E HA 0.624 4.974 4.350 0.000 0.000 0.268 71 E C 1.454 178.034 176.600 -0.034 0.000 0.990 71 E CA -0.316 56.083 56.400 -0.001 0.000 0.856 71 E CB 0.423 30.126 29.700 0.004 0.000 1.159 71 E HN 0.905 nan 8.360 nan 0.000 0.401 72 G N 1.401 110.183 108.800 -0.031 0.000 3.665 72 G HA2 -0.470 3.490 3.960 0.000 0.000 0.251 72 G HA3 -0.470 3.490 3.960 0.000 0.000 0.251 72 G C 1.484 176.337 174.900 -0.077 0.000 0.940 72 G CA 2.319 47.392 45.100 -0.046 0.000 0.741 72 G HN 0.602 nan 8.290 nan 0.000 1.302 73 S N -0.027 115.618 115.700 -0.092 0.000 2.368 73 S HA -0.039 4.431 4.470 0.000 0.000 0.224 73 S C 1.352 175.839 174.600 -0.187 0.000 1.029 73 S CA 1.316 59.444 58.200 -0.120 0.000 0.988 73 S CB -0.073 63.062 63.200 -0.109 0.000 0.838 73 S HN 0.435 nan 8.310 nan 0.000 0.462 74 N N 1.864 120.402 118.700 -0.271 0.000 3.025 74 N HA 0.270 5.010 4.740 0.000 0.000 0.315 74 N C 0.508 175.843 175.510 -0.291 0.000 1.511 74 N CA 0.385 53.165 53.050 -0.450 0.000 1.097 74 N CB 1.009 38.861 38.487 -1.057 0.000 1.395 74 N HN 0.610 nan 8.380 nan 0.000 0.511 75 S N -0.977 114.611 115.700 -0.187 0.000 2.470 75 S HA -0.079 4.391 4.470 0.000 0.000 0.225 75 S C 0.634 175.113 174.600 -0.201 0.000 1.006 75 S CA -0.096 58.016 58.200 -0.146 0.000 0.934 75 S CB -0.150 62.981 63.200 -0.115 0.000 0.778 75 S HN 0.414 nan 8.310 nan 0.000 0.517 76 D N 1.778 122.048 120.400 -0.217 0.000 2.443 76 D HA 0.194 4.834 4.640 0.000 0.000 0.239 76 D C 0.047 176.083 176.300 -0.439 0.000 1.136 76 D CA 0.381 54.169 54.000 -0.353 0.000 0.879 76 D CB 0.482 41.115 40.800 -0.279 0.000 1.195 76 D HN 0.272 nan 8.370 nan 0.000 0.443 77 M N 0.543 119.618 119.600 -0.874 0.000 2.667 77 M HA 0.366 4.846 4.480 0.000 0.000 0.286 77 M C -1.416 174.218 176.300 -1.109 0.000 1.270 77 M CA -0.960 53.831 55.300 -0.848 0.000 0.826 77 M CB 2.319 34.324 32.600 -0.993 0.000 1.743 77 M HN 0.332 nan 8.290 nan 0.000 0.460 78 Y N 0.891 121.029 120.300 -0.271 0.000 2.409 78 Y HA 0.622 5.172 4.550 0.000 0.000 0.343 78 Y C -0.753 175.163 175.900 0.028 0.000 0.973 78 Y CA -0.680 57.371 58.100 -0.082 0.000 1.064 78 Y CB 1.651 40.119 38.460 0.013 0.000 1.207 78 Y HN 0.437 nan 8.280 nan 0.000 0.452 79 L N 4.132 125.456 121.223 0.169 0.000 2.296 79 L HA 0.657 4.997 4.340 0.000 0.000 0.286 79 L C -0.973 176.075 176.870 0.296 0.000 1.023 79 L CA -0.925 54.019 54.840 0.173 0.000 0.812 79 L CB 1.228 43.355 42.059 0.113 0.000 1.223 79 L HN 0.330 nan 8.230 nan 0.000 0.421 80 V N 4.377 124.455 119.914 0.273 0.000 2.350 80 V HA 0.322 4.442 4.120 0.000 0.000 0.285 80 V C -2.177 174.008 176.094 0.152 0.000 1.014 80 V CA -1.990 60.454 62.300 0.240 0.000 0.831 80 V CB 1.460 33.446 31.823 0.271 0.000 1.000 80 V HN 0.568 nan 8.190 nan 0.000 0.433 81 P HA 0.048 nan 4.420 nan 0.000 0.261 81 P C 0.315 177.631 177.300 0.027 0.000 1.173 81 P CA 0.683 63.795 63.100 0.021 0.000 0.760 81 P CB 0.961 32.661 31.700 -0.000 0.000 0.783 82 A N 3.123 125.951 122.820 0.014 0.000 1.964 82 A HA 0.622 4.942 4.320 0.000 0.000 0.198 82 A C 0.569 178.215 177.584 0.103 0.000 1.599 82 A CA 0.909 52.976 52.037 0.050 0.000 0.968 82 A CB -0.024 18.979 19.000 0.005 0.000 1.029 82 A HN 0.550 nan 8.150 nan 0.000 0.508 83 A N -0.326 122.596 122.820 0.170 0.000 2.414 83 A HA 0.764 5.084 4.320 0.000 0.000 0.306 83 A C -0.745 176.846 177.584 0.013 0.000 1.054 83 A CA -0.293 51.813 52.037 0.116 0.000 0.724 83 A CB 1.032 20.230 19.000 0.330 0.000 1.267 83 A HN 0.447 nan 8.150 nan 0.000 0.418 84 M N 1.720 121.157 119.600 -0.272 0.000 2.456 84 M HA 0.813 5.293 4.480 0.000 0.000 0.324 84 M C -1.981 173.944 176.300 -0.624 0.000 1.124 84 M CA -0.412 54.742 55.300 -0.244 0.000 0.959 84 M CB 1.186 33.686 32.600 -0.166 0.000 1.692 84 M HN 0.668 nan 8.290 nan 0.000 0.444 85 F N 1.050 120.988 119.950 -0.019 0.000 2.629 85 F HA 0.567 5.095 4.527 0.000 0.000 0.316 85 F C -0.350 175.441 175.800 -0.016 0.000 1.081 85 F CA -0.917 57.061 58.000 -0.036 0.000 0.954 85 F CB 1.579 40.543 39.000 -0.061 0.000 1.337 85 F HN 0.442 nan 8.300 nan 0.000 0.474 86 R N 0.596 121.203 120.500 0.179 0.000 2.543 86 R HA 0.160 4.500 4.340 0.000 0.000 0.277 86 R C -0.854 175.562 176.300 0.194 0.000 1.074 86 R CA -0.485 55.690 56.100 0.124 0.000 1.076 86 R CB 0.287 30.570 30.300 -0.028 0.000 0.993 86 R HN 0.407 nan 8.270 nan 0.000 0.459 87 D N 4.107 124.623 120.400 0.194 0.000 2.336 87 D HA 0.061 4.701 4.640 0.000 0.000 0.249 87 D C -1.540 174.770 176.300 0.015 0.000 1.213 87 D CA -2.114 51.969 54.000 0.139 0.000 0.870 87 D CB 1.286 42.194 40.800 0.181 0.000 1.076 87 D HN 0.283 nan 8.370 nan 0.000 0.483 88 P HA 0.008 nan 4.420 nan 0.000 0.245 88 P C 0.969 177.898 177.300 -0.618 0.000 1.206 88 P CA 0.371 63.125 63.100 -0.577 0.000 0.781 88 P CB 0.001 31.298 31.700 -0.673 0.000 0.994 89 F N 0.026 119.952 119.950 -0.040 0.000 2.619 89 F HA 0.241 4.768 4.527 0.000 0.000 0.293 89 F C 2.338 178.117 175.800 -0.036 0.000 1.119 89 F CA 0.309 58.282 58.000 -0.046 0.000 1.445 89 F CB -0.094 38.904 39.000 -0.004 0.000 1.119 89 F HN -0.211 nan 8.300 nan 0.000 0.573 90 R N -0.299 120.272 120.500 0.117 0.000 2.469 90 R HA 0.216 4.556 4.340 0.000 0.000 0.250 90 R C -0.271 176.054 176.300 0.043 0.000 0.909 90 R CA -0.161 55.992 56.100 0.090 0.000 1.050 90 R CB 0.520 30.899 30.300 0.132 0.000 1.256 90 R HN -0.061 nan 8.270 nan 0.000 0.550 91 K N 0.782 121.183 120.400 0.002 0.000 2.217 91 K HA -0.128 4.192 4.320 0.000 0.000 0.777 91 K C -1.278 175.427 176.600 0.174 0.000 2.546 91 K CA 0.540 56.860 56.287 0.055 0.000 1.648 91 K CB -0.385 32.118 32.500 0.006 0.000 2.776 91 K HN 0.030 nan 8.250 nan 0.000 0.158 92 D N 1.824 122.375 120.400 0.251 0.000 2.449 92 D HA 0.013 4.653 4.640 0.000 0.000 0.236 92 D C -1.310 175.048 176.300 0.097 0.000 1.149 92 D CA -0.737 53.350 54.000 0.145 0.000 0.878 92 D CB 0.343 41.208 40.800 0.109 0.000 1.198 92 D HN 0.259 nan 8.370 nan 0.000 0.446 93 P HA 0.013 nan 4.420 nan 0.000 0.255 93 P C -0.247 177.095 177.300 0.069 0.000 1.301 93 P CA -0.057 63.078 63.100 0.058 0.000 0.817 93 P CB 0.425 32.149 31.700 0.041 0.000 1.259 94 N N 1.544 120.299 118.700 0.093 0.000 2.424 94 N HA 0.174 4.914 4.740 0.000 0.000 0.257 94 N C 0.278 175.856 175.510 0.114 0.000 1.250 94 N CA 0.134 53.246 53.050 0.103 0.000 0.946 94 N CB 0.897 39.454 38.487 0.117 0.000 1.175 94 N HN 0.010 nan 8.380 nan 0.000 0.477 95 K N 1.134 121.604 120.400 0.118 0.000 2.426 95 K HA 0.485 4.805 4.320 0.000 0.000 0.251 95 K C -0.517 176.168 176.600 0.141 0.000 0.941 95 K CA -0.563 55.792 56.287 0.112 0.000 0.808 95 K CB 1.935 34.471 32.500 0.062 0.000 1.265 95 K HN 0.377 nan 8.250 nan 0.000 0.432 96 L N 1.342 122.661 121.223 0.160 0.000 2.325 96 L HA 0.518 4.858 4.340 0.000 0.000 0.279 96 L C -0.281 176.660 176.870 0.118 0.000 1.054 96 L CA -1.194 53.737 54.840 0.151 0.000 0.804 96 L CB 1.480 43.647 42.059 0.180 0.000 1.200 96 L HN 0.150 nan 8.230 nan 0.000 0.436 97 V N 3.427 123.359 119.914 0.031 0.000 2.385 97 V HA 0.204 4.324 4.120 0.000 0.000 0.277 97 V C -0.367 175.767 176.094 0.066 0.000 1.012 97 V CA -0.469 61.785 62.300 -0.077 0.000 0.832 97 V CB 1.214 32.707 31.823 -0.551 0.000 1.028 97 V HN 0.410 nan 8.190 nan 0.000 0.436 98 F N 4.802 124.776 119.950 0.039 0.000 2.495 98 F HA 0.487 5.014 4.527 0.000 0.000 0.365 98 F C 0.391 176.246 175.800 0.092 0.000 1.090 98 F CA -0.395 57.655 58.000 0.083 0.000 1.235 98 F CB 0.450 39.560 39.000 0.183 0.000 1.119 98 F HN 0.425 nan 8.300 nan 0.000 0.562 99 C N 4.965 124.073 119.300 -0.319 0.000 2.719 99 C HA 0.479 4.939 4.460 0.000 0.000 0.327 99 C C -0.189 174.535 174.990 -0.444 0.000 1.238 99 C CA -0.946 57.927 59.018 -0.242 0.000 1.727 99 C CB 1.818 29.590 27.740 0.052 0.000 2.256 99 C HN 0.751 nan 8.230 nan 0.000 0.489 100 E N 0.486 120.550 120.200 -0.227 0.000 2.242 100 E HA 0.540 4.890 4.350 0.000 0.000 0.275 100 E C -1.211 175.243 176.600 -0.243 0.000 1.002 100 E CA -0.306 55.931 56.400 -0.272 0.000 0.841 100 E CB 1.640 31.229 29.700 -0.185 0.000 1.109 100 E HN 0.437 nan 8.360 nan 0.000 0.394 101 V N 3.527 123.201 119.914 -0.399 0.000 2.398 101 V HA 0.423 4.543 4.120 0.000 0.000 0.286 101 V C -0.652 175.099 176.094 -0.572 0.000 1.026 101 V CA -0.583 61.548 62.300 -0.282 0.000 0.868 101 V CB 0.334 32.110 31.823 -0.079 0.000 0.982 101 V HN 0.498 nan 8.190 nan 0.000 0.443 102 F N 2.238 122.179 119.950 -0.015 0.000 2.563 102 F HA 0.577 5.104 4.527 0.000 0.000 0.316 102 F C 0.605 176.412 175.800 0.011 0.000 1.076 102 F CA -0.949 57.035 58.000 -0.027 0.000 0.921 102 F CB 1.939 40.917 39.000 -0.036 0.000 1.209 102 F HN 0.340 nan 8.300 nan 0.000 0.462 103 K N 0.910 121.414 120.400 0.175 0.000 2.140 103 K HA 0.088 4.408 4.320 0.000 0.000 0.237 103 K C 0.861 177.577 176.600 0.194 0.000 1.045 103 K CA -0.316 56.054 56.287 0.138 0.000 0.896 103 K CB 0.365 32.902 32.500 0.062 0.000 1.122 103 K HN 0.821 nan 8.250 nan 0.000 0.503 104 Y N 0.423 120.800 120.300 0.130 0.000 2.274 104 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 104 Y C 1.212 177.125 175.900 0.021 0.000 1.145 104 Y CA 1.409 59.607 58.100 0.163 0.000 1.203 104 Y CB -0.556 37.962 38.460 0.098 0.000 0.984 104 Y HN 0.592 nan 8.280 nan 0.000 0.533 105 N N 0.870 118.999 118.700 -0.952 0.000 2.362 105 N HA -0.011 4.729 4.740 0.000 0.000 0.204 105 N C 0.044 175.346 175.510 -0.347 0.000 1.166 105 N CA 0.158 52.786 53.050 -0.703 0.000 0.831 105 N CB -0.467 37.518 38.487 -0.837 0.000 1.008 105 N HN 0.464 nan 8.380 nan 0.000 0.472 106 R N -1.959 118.387 120.500 -0.257 0.000 3.847 106 R HA -0.220 4.120 4.340 0.000 0.000 0.304 106 R C -0.656 175.572 176.300 -0.118 0.000 1.203 106 R CA 0.953 56.919 56.100 -0.225 0.000 0.835 106 R CB -1.734 28.368 30.300 -0.331 0.000 1.253 106 R HN 0.428 nan 8.270 nan 0.000 0.516 107 K N 1.258 121.638 120.400 -0.034 0.000 2.144 107 K HA 0.268 4.588 4.320 0.000 0.000 0.270 107 K C -2.110 174.598 176.600 0.180 0.000 1.005 107 K CA -1.906 54.405 56.287 0.040 0.000 0.932 107 K CB 0.764 33.241 32.500 -0.038 0.000 1.021 107 K HN -0.179 nan 8.250 nan 0.000 0.462 108 P HA -0.052 nan 4.420 nan 0.000 0.266 108 P C -0.992 176.214 177.300 -0.156 0.000 1.195 108 P CA -0.082 62.869 63.100 -0.248 0.000 0.768 108 P CB 0.728 32.230 31.700 -0.331 0.000 0.838 109 A N 3.371 126.063 122.820 -0.214 0.000 2.366 109 A HA 0.090 4.410 4.320 0.000 0.000 0.249 109 A C 1.594 179.149 177.584 -0.048 0.000 1.084 109 A CA -0.305 51.682 52.037 -0.083 0.000 0.794 109 A CB -0.062 18.903 19.000 -0.059 0.000 1.034 109 A HN 0.563 nan 8.150 nan 0.000 0.491 110 E N 0.700 120.904 120.200 0.007 0.000 2.171 110 E HA -0.195 4.155 4.350 0.000 0.000 0.197 110 E C 1.645 178.267 176.600 0.037 0.000 0.997 110 E CA 2.086 58.504 56.400 0.029 0.000 0.810 110 E CB -0.819 28.911 29.700 0.049 0.000 0.738 110 E HN 0.868 nan 8.360 nan 0.000 0.467 111 T N -1.493 113.084 114.554 0.039 0.000 3.069 111 T HA 0.045 4.395 4.350 0.000 0.000 0.252 111 T C 0.822 175.542 174.700 0.033 0.000 1.053 111 T CA -0.324 61.814 62.100 0.062 0.000 0.964 111 T CB -0.180 68.739 68.868 0.086 0.000 1.005 111 T HN -0.137 nan 8.240 nan 0.000 0.532 112 N N 2.251 120.926 118.700 -0.042 0.000 2.819 112 N HA 0.125 4.865 4.740 0.000 0.000 0.284 112 N C 0.745 176.220 175.510 -0.057 0.000 1.196 112 N CA -0.397 52.582 53.050 -0.120 0.000 1.114 112 N CB -0.503 37.798 38.487 -0.310 0.000 1.437 112 N HN 0.473 nan 8.380 nan 0.000 0.518 113 L N 1.109 122.354 121.223 0.036 0.000 2.554 113 L HA 0.066 4.406 4.340 0.000 0.000 0.226 113 L C 2.278 179.094 176.870 -0.089 0.000 1.137 113 L CA 0.154 55.036 54.840 0.070 0.000 0.863 113 L CB -0.149 42.043 42.059 0.221 0.000 0.985 113 L HN 0.447 nan 8.230 nan 0.000 0.451 114 R N 0.023 120.306 120.500 -0.362 0.000 2.066 114 R HA -0.215 4.125 4.340 0.000 0.000 0.232 114 R C 2.344 178.444 176.300 -0.333 0.000 1.131 114 R CA 1.555 57.159 56.100 -0.826 0.000 0.955 114 R CB -0.223 29.463 30.300 -1.023 0.000 0.851 114 R HN 0.272 nan 8.270 nan 0.000 0.432 115 H N -0.044 118.873 119.070 -0.254 0.000 2.272 115 H HA -0.167 4.389 4.556 0.000 0.000 0.289 115 H C 1.665 176.966 175.328 -0.045 0.000 1.100 115 H CA 3.064 59.054 56.048 -0.097 0.000 1.209 115 H CB -0.403 29.328 29.762 -0.052 0.000 1.348 115 H HN 0.202 nan 8.280 nan 0.000 0.481 116 T N -1.021 113.524 114.554 -0.015 0.000 2.777 116 T HA -0.188 4.162 4.350 0.000 0.000 0.266 116 T C 2.408 177.082 174.700 -0.043 0.000 1.040 116 T CA 1.122 63.204 62.100 -0.030 0.000 1.141 116 T CB -1.005 67.907 68.868 0.073 0.000 0.868 116 T HN 0.559 nan 8.240 nan 0.000 0.444 117 C N 1.712 120.988 119.300 -0.039 0.000 2.429 117 C HA -0.057 4.403 4.460 0.000 0.000 0.277 117 C C 2.778 177.758 174.990 -0.017 0.000 1.262 117 C CA 1.267 60.284 59.018 -0.002 0.000 1.733 117 C CB -0.868 26.887 27.740 0.024 0.000 2.010 117 C HN 0.560 nan 8.230 nan 0.000 0.483 118 K N 0.958 121.308 120.400 -0.084 0.000 2.020 118 K HA -0.205 4.115 4.320 0.000 0.000 0.212 118 K C 2.225 178.798 176.600 -0.046 0.000 1.050 118 K CA 1.996 58.251 56.287 -0.054 0.000 0.929 118 K CB -0.595 31.850 32.500 -0.092 0.000 0.714 118 K HN 0.525 nan 8.250 nan 0.000 0.443 119 R N -0.085 120.355 120.500 -0.101 0.000 2.122 119 R HA -0.141 4.199 4.340 0.000 0.000 0.236 119 R C 2.272 178.530 176.300 -0.070 0.000 1.129 119 R CA 2.187 58.232 56.100 -0.093 0.000 0.925 119 R CB -0.602 29.627 30.300 -0.118 0.000 0.850 119 R HN 0.261 nan 8.270 nan 0.000 0.431 120 I N 0.524 121.058 120.570 -0.061 0.000 2.315 120 I HA -0.301 3.869 4.170 0.000 0.000 0.251 120 I C 2.221 178.340 176.117 0.003 0.000 1.125 120 I CA 1.489 62.754 61.300 -0.059 0.000 1.392 120 I CB -0.801 37.196 38.000 -0.006 0.000 1.065 120 I HN 0.315 nan 8.210 nan 0.000 0.424 121 M N -0.088 119.541 119.600 0.048 0.000 2.254 121 M HA -0.129 4.351 4.480 0.000 0.000 0.265 121 M C 1.778 178.119 176.300 0.069 0.000 1.066 121 M CA 1.319 56.682 55.300 0.105 0.000 1.123 121 M CB -1.080 31.613 32.600 0.155 0.000 1.388 121 M HN 0.175 nan 8.290 nan 0.000 0.425 122 D N 0.287 120.704 120.400 0.029 0.000 2.117 122 D HA -0.093 4.547 4.640 0.000 0.000 0.198 122 D C 2.022 178.317 176.300 -0.009 0.000 0.982 122 D CA 1.113 55.121 54.000 0.013 0.000 0.828 122 D CB -0.227 40.572 40.800 -0.003 0.000 0.967 122 D HN 0.343 nan 8.370 nan 0.000 0.464 123 M N 0.309 119.887 119.600 -0.037 0.000 2.346 123 M HA -0.121 4.359 4.480 0.000 0.000 0.263 123 M C 1.531 177.810 176.300 -0.035 0.000 1.064 123 M CA 0.948 56.212 55.300 -0.060 0.000 1.083 123 M CB 0.183 32.700 32.600 -0.138 0.000 1.399 123 M HN -0.012 nan 8.290 nan 0.000 0.435 124 V N -4.115 115.794 119.914 -0.008 0.000 3.253 124 V HA 0.197 4.317 4.120 0.000 0.000 0.320 124 V C 1.570 177.643 176.094 -0.035 0.000 1.442 124 V CA 0.261 62.559 62.300 -0.003 0.000 1.097 124 V CB -0.568 31.284 31.823 0.048 0.000 1.008 124 V HN 0.332 nan 8.190 nan 0.000 0.463 125 S N 2.087 117.764 115.700 -0.039 0.000 2.419 125 S HA -0.251 4.219 4.470 0.000 0.000 0.235 125 S C 1.479 175.890 174.600 -0.315 0.000 1.019 125 S CA 2.116 60.273 58.200 -0.071 0.000 0.982 125 S CB -0.975 62.224 63.200 -0.001 0.000 0.789 125 S HN 0.771 nan 8.310 nan 0.000 0.490 126 N N 2.196 120.721 118.700 -0.292 0.000 2.381 126 N HA -0.061 4.679 4.740 0.000 0.000 0.182 126 N C 1.582 176.783 175.510 -0.515 0.000 1.025 126 N CA 1.037 53.835 53.050 -0.419 0.000 0.888 126 N CB -0.394 37.979 38.487 -0.189 0.000 0.965 126 N HN 0.618 nan 8.380 nan 0.000 0.438 127 Q N 0.007 119.608 119.800 -0.331 0.000 2.403 127 Q HA 0.055 4.395 4.340 0.000 0.000 0.203 127 Q C -0.529 175.352 176.000 -0.197 0.000 0.932 127 Q CA -0.045 55.621 55.803 -0.229 0.000 0.945 127 Q CB -0.017 28.649 28.738 -0.119 0.000 1.045 127 Q HN 0.453 nan 8.270 nan 0.000 0.511 128 H N 0.495 119.525 119.070 -0.067 0.000 2.631 128 H HA -0.089 4.467 4.556 0.000 0.000 0.322 128 H C -2.458 172.782 175.328 -0.147 0.000 1.035 128 H CA 0.267 56.275 56.048 -0.067 0.000 1.070 128 H CB -1.296 28.374 29.762 -0.154 0.000 1.622 128 H HN 0.313 nan 8.280 nan 0.000 0.373 129 P HA 0.097 nan 4.420 nan 0.000 0.281 129 P C -0.131 177.268 177.300 0.166 0.000 1.252 129 P CA -0.101 63.030 63.100 0.051 0.000 0.778 129 P CB 0.671 32.484 31.700 0.188 0.000 0.895 130 W N 3.673 124.806 121.300 -0.278 0.000 2.587 130 W HA 0.473 5.133 4.660 0.000 0.000 0.324 130 W C -0.755 175.556 176.519 -0.347 0.000 1.040 130 W CA -0.341 56.875 57.345 -0.215 0.000 1.222 130 W CB 0.655 30.047 29.460 -0.114 0.000 1.381 130 W HN 0.240 nan 8.180 nan 0.000 0.483 131 F N 1.297 121.419 119.950 0.288 0.000 2.538 131 F HA 0.800 5.327 4.527 0.000 0.000 0.325 131 F C 0.856 176.664 175.800 0.015 0.000 1.066 131 F CA -1.146 56.945 58.000 0.153 0.000 0.946 131 F CB 2.116 41.169 39.000 0.088 0.000 1.199 131 F HN 0.312 nan 8.300 nan 0.000 0.473 132 G N 2.084 110.989 108.800 0.175 0.000 2.643 132 G HA2 0.675 4.635 3.960 0.000 0.000 0.305 132 G HA3 0.675 4.635 3.960 0.000 0.000 0.305 132 G C -1.493 173.412 174.900 0.008 0.000 1.387 132 G CA -0.770 44.347 45.100 0.028 0.000 0.982 132 G HN 0.477 nan 8.290 nan 0.000 0.501 133 M N 1.398 120.973 119.600 -0.042 0.000 2.383 133 M HA 0.347 4.827 4.480 0.000 0.000 0.325 133 M C -0.549 175.674 176.300 -0.129 0.000 1.092 133 M CA -0.501 54.739 55.300 -0.100 0.000 0.961 133 M CB 2.962 35.454 32.600 -0.180 0.000 1.672 133 M HN 0.428 nan 8.290 nan 0.000 0.438 134 E N 2.461 122.580 120.200 -0.134 0.000 1.986 134 E HA 0.148 4.498 4.350 0.000 0.000 0.264 134 E C -0.821 175.592 176.600 -0.310 0.000 1.023 134 E CA -0.431 55.861 56.400 -0.179 0.000 0.834 134 E CB 0.779 30.411 29.700 -0.114 0.000 1.111 134 E HN 0.327 nan 8.360 nan 0.000 0.417 135 Q N 3.268 122.779 119.800 -0.482 0.000 2.344 135 Q HA 0.046 4.386 4.340 0.000 0.000 0.253 135 Q C -0.762 174.987 176.000 -0.418 0.000 1.050 135 Q CA 0.337 55.762 55.803 -0.630 0.000 0.912 135 Q CB 0.356 28.404 28.738 -1.150 0.000 1.258 135 Q HN 0.320 nan 8.270 nan 0.000 0.443 136 E N 3.420 123.495 120.200 -0.208 0.000 2.248 136 E HA 0.479 4.829 4.350 0.000 0.000 0.272 136 E C -1.023 175.681 176.600 0.173 0.000 1.008 136 E CA -0.763 55.599 56.400 -0.065 0.000 0.856 136 E CB 1.110 30.737 29.700 -0.122 0.000 1.120 136 E HN 0.661 nan 8.360 nan 0.000 0.397 137 Y N -2.397 117.938 120.300 0.058 0.000 2.677 137 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 137 Y C -1.202 174.737 175.900 0.065 0.000 1.196 137 Y CA -1.114 57.050 58.100 0.105 0.000 1.059 137 Y CB 1.234 39.790 38.460 0.159 0.000 1.315 137 Y HN 0.224 nan 8.280 nan 0.000 0.455 138 T N 3.050 117.657 114.554 0.089 0.000 2.861 138 T HA 0.526 4.876 4.350 0.000 0.000 0.287 138 T C -0.814 173.923 174.700 0.061 0.000 1.003 138 T CA -0.699 61.398 62.100 -0.006 0.000 0.977 138 T CB 1.334 70.150 68.868 -0.086 0.000 0.996 138 T HN 0.652 nan 8.240 nan 0.000 0.448 139 L N 4.077 125.357 121.223 0.095 0.000 2.290 139 L HA 0.487 4.827 4.340 0.000 0.000 0.284 139 L C 0.067 176.950 176.870 0.022 0.000 1.078 139 L CA -0.392 54.495 54.840 0.079 0.000 0.815 139 L CB 0.423 42.558 42.059 0.128 0.000 1.162 139 L HN 0.375 nan 8.230 nan 0.000 0.435 140 M N 2.243 121.829 119.600 -0.025 0.000 2.535 140 M HA 0.417 4.897 4.480 0.000 0.000 0.314 140 M C 0.357 176.672 176.300 0.025 0.000 1.153 140 M CA -0.421 54.852 55.300 -0.046 0.000 0.924 140 M CB 1.714 34.251 32.600 -0.104 0.000 1.710 140 M HN 0.552 nan 8.290 nan 0.000 0.451 141 G N 0.765 109.614 108.800 0.081 0.000 2.634 141 G HA2 0.308 4.268 3.960 0.000 0.000 0.255 141 G HA3 0.308 4.268 3.960 0.000 0.000 0.255 141 G C 0.900 175.816 174.900 0.028 0.000 1.205 141 G CA -0.079 45.087 45.100 0.111 0.000 0.884 141 G HN 0.852 nan 8.290 nan 0.000 0.549 142 T N -1.931 112.637 114.554 0.025 0.000 3.007 142 T HA -0.132 4.218 4.350 0.000 0.000 0.270 142 T C 1.488 176.184 174.700 -0.008 0.000 1.107 142 T CA 1.495 63.592 62.100 -0.006 0.000 1.118 142 T CB -0.170 68.695 68.868 -0.005 0.000 0.889 142 T HN 0.552 nan 8.240 nan 0.000 0.506 143 D N 1.242 121.645 120.400 0.005 0.000 2.378 143 D HA 0.171 4.811 4.640 0.000 0.000 0.227 143 D C 1.736 178.028 176.300 -0.013 0.000 1.012 143 D CA 0.626 54.622 54.000 -0.007 0.000 0.905 143 D CB -1.009 39.784 40.800 -0.011 0.000 0.895 143 D HN 0.584 nan 8.370 nan 0.000 0.532 144 G N -0.455 108.332 108.800 -0.021 0.000 2.179 144 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 144 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 144 G C 0.028 174.892 174.900 -0.060 0.000 0.977 144 G CA 0.378 45.449 45.100 -0.047 0.000 0.641 144 G HN 0.699 nan 8.290 nan 0.000 0.533 145 H N 1.858 120.828 119.070 -0.167 0.000 2.525 145 H HA 0.537 5.093 4.556 0.000 0.000 0.339 145 H C -2.186 172.950 175.328 -0.321 0.000 1.109 145 H CA -1.490 54.403 56.048 -0.259 0.000 1.352 145 H CB 1.218 30.867 29.762 -0.189 0.000 1.461 145 H HN 0.088 nan 8.280 nan 0.000 0.533 146 P HA -0.080 nan 4.420 nan 0.000 0.265 146 P C -0.605 176.461 177.300 -0.391 0.000 1.193 146 P CA 0.146 62.731 63.100 -0.859 0.000 0.765 146 P CB -0.002 30.483 31.700 -2.025 0.000 0.823 147 F N 3.266 123.092 119.950 -0.207 0.000 2.608 147 F HA 0.257 4.784 4.527 0.000 0.000 0.380 147 F C 1.583 177.438 175.800 0.092 0.000 1.083 147 F CA 1.867 59.848 58.000 -0.031 0.000 1.266 147 F CB -0.316 38.685 39.000 0.002 0.000 1.076 147 F HN 0.694 nan 8.300 nan 0.000 0.574 148 G N 3.538 111.820 108.800 -0.863 0.000 2.179 148 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 148 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 148 G C -0.018 174.632 174.900 -0.418 0.000 0.977 148 G CA -0.024 44.545 45.100 -0.886 0.000 0.641 148 G HN 0.666 nan 8.290 nan 0.000 0.533 149 W N 1.496 122.597 121.300 -0.332 0.000 2.126 149 W HA 0.558 5.218 4.660 0.000 0.000 0.346 149 W C -1.590 174.857 176.519 -0.120 0.000 1.279 149 W CA -1.826 55.410 57.345 -0.182 0.000 1.259 149 W CB -0.269 29.007 29.460 -0.306 0.000 1.133 149 W HN 0.015 nan 8.180 nan 0.000 0.592 150 P HA 0.018 nan 4.420 nan 0.000 0.271 150 P C -0.274 177.067 177.300 0.069 0.000 1.218 150 P CA -0.274 62.845 63.100 0.032 0.000 0.780 150 P CB 0.653 32.358 31.700 0.007 0.000 0.901 151 S N 2.784 118.468 115.700 -0.027 0.000 2.555 151 S HA -0.011 4.459 4.470 0.000 0.000 0.293 151 S C 0.549 175.029 174.600 -0.200 0.000 1.248 151 S CA 0.229 58.355 58.200 -0.124 0.000 1.096 151 S CB -1.331 61.814 63.200 -0.092 0.000 0.881 151 S HN 0.476 nan 8.310 nan 0.000 0.498 152 N N 1.903 120.326 118.700 -0.461 0.000 2.725 152 N HA -0.156 4.584 4.740 0.000 0.000 0.249 152 N C -0.114 175.268 175.510 -0.213 0.000 1.103 152 N CA 1.382 54.200 53.050 -0.386 0.000 0.707 152 N CB -1.298 37.073 38.487 -0.192 0.000 1.043 152 N HN 0.757 nan 8.380 nan 0.000 0.553 153 G N -1.994 106.713 108.800 -0.156 0.000 2.870 153 G HA2 0.740 4.700 3.960 0.000 0.000 0.299 153 G HA3 0.740 4.700 3.960 0.000 0.000 0.299 153 G C -1.467 173.265 174.900 -0.281 0.000 1.324 153 G CA -0.778 44.260 45.100 -0.103 0.000 0.808 153 G HN 0.012 nan 8.290 nan 0.000 0.535 154 F N 0.932 120.925 119.950 0.072 0.000 2.551 154 F HA 0.570 5.097 4.527 0.000 0.000 0.316 154 F C -1.779 173.880 175.800 -0.235 0.000 1.089 154 F CA -1.624 56.275 58.000 -0.168 0.000 0.915 154 F CB 2.407 41.439 39.000 0.053 0.000 1.186 154 F HN 0.208 nan 8.300 nan 0.000 0.456 155 P HA 0.207 nan 4.420 nan 0.000 0.275 155 P C 0.100 177.461 177.300 0.102 0.000 1.266 155 P CA -0.323 62.672 63.100 -0.176 0.000 0.793 155 P CB 0.403 31.841 31.700 -0.437 0.000 1.074 156 G N 0.374 109.279 108.800 0.175 0.000 2.732 156 G HA2 0.245 4.205 3.960 0.000 0.000 0.244 156 G HA3 0.245 4.205 3.960 0.000 0.000 0.244 156 G C -2.324 172.741 174.900 0.274 0.000 1.226 156 G CA -0.574 44.639 45.100 0.188 0.000 0.860 156 G HN 0.371 nan 8.290 nan 0.000 0.583 157 P HA 0.112 nan 4.420 nan 0.000 0.272 157 P C 0.086 177.435 177.300 0.082 0.000 1.230 157 P CA -0.290 62.800 63.100 -0.017 0.000 0.788 157 P CB 0.453 32.087 31.700 -0.110 0.000 0.949 158 Q N 0.121 119.917 119.800 -0.007 0.000 2.469 158 Q HA 0.283 4.623 4.340 0.000 0.000 0.279 158 Q C 1.084 177.072 176.000 -0.020 0.000 1.097 158 Q CA 1.197 57.078 55.803 0.131 0.000 0.951 158 Q CB -0.152 28.616 28.738 0.050 0.000 1.297 158 Q HN 0.838 nan 8.270 nan 0.000 0.465 159 G N 1.008 109.782 108.800 -0.044 0.000 3.753 159 G HA2 -0.164 3.796 3.960 0.000 0.000 0.196 159 G HA3 -0.164 3.796 3.960 0.000 0.000 0.196 159 G C -1.723 173.067 174.900 -0.183 0.000 1.538 159 G CA -0.117 44.913 45.100 -0.116 0.000 1.040 159 G HN 0.595 nan 8.290 nan 0.000 0.427 160 P HA 0.300 nan 4.420 nan 0.000 0.249 160 P C 0.780 177.830 177.300 -0.416 0.000 1.229 160 P CA 0.587 63.423 63.100 -0.440 0.000 0.788 160 P CB -0.155 31.199 31.700 -0.576 0.000 1.072 161 Y N -2.539 117.737 120.300 -0.040 0.000 2.479 161 Y HA 0.101 4.651 4.550 0.000 0.000 0.283 161 Y C 1.148 176.979 175.900 -0.114 0.000 1.109 161 Y CA -0.693 57.337 58.100 -0.117 0.000 1.239 161 Y CB -0.911 37.443 38.460 -0.175 0.000 1.108 161 Y HN -0.205 nan 8.280 nan 0.000 0.548 162 Y N 1.617 121.898 120.300 -0.031 0.000 2.865 162 Y HA -0.086 4.464 4.550 0.000 0.000 0.338 162 Y C 0.783 176.633 175.900 -0.084 0.000 1.269 162 Y CA -0.409 57.646 58.100 -0.076 0.000 1.585 162 Y CB -0.209 38.225 38.460 -0.043 0.000 1.224 162 Y HN 0.375 nan 8.280 nan 0.000 0.554 163 C N 4.398 123.364 119.300 -0.557 0.000 3.989 163 C HA -0.193 4.268 4.460 0.000 0.000 0.297 163 C C 1.229 176.103 174.990 -0.194 0.000 1.435 163 C CA 0.555 59.318 59.018 -0.426 0.000 2.040 163 C CB -2.477 24.937 27.740 -0.543 0.000 1.308 163 C HN 1.231 nan 8.230 nan 0.000 0.704 164 G N -0.754 107.955 108.800 -0.152 0.000 2.476 164 G HA2 0.536 4.496 3.960 0.000 0.000 0.286 164 G HA3 0.536 4.496 3.960 0.000 0.000 0.286 164 G C -0.687 174.213 174.900 0.000 0.000 1.177 164 G CA 0.167 45.230 45.100 -0.062 0.000 0.870 164 G HN 0.852 nan 8.290 nan 0.000 0.528 165 V N 0.029 119.960 119.914 0.028 0.000 2.925 165 V HA 0.921 5.041 4.120 0.000 0.000 0.311 165 V C 0.313 176.452 176.094 0.074 0.000 1.104 165 V CA 0.969 63.310 62.300 0.068 0.000 0.954 165 V CB 1.493 33.347 31.823 0.053 0.000 1.022 165 V HN 2.255 nan 8.190 nan 0.000 0.427 166 G N 3.598 112.459 108.800 0.102 0.000 2.587 166 G HA2 0.356 4.316 3.960 0.000 0.000 0.686 166 G HA3 0.356 4.316 3.960 0.000 0.000 0.686 166 G C 0.502 175.490 174.900 0.146 0.000 1.236 166 G CA -0.125 45.036 45.100 0.102 0.000 0.820 166 G HN 1.905 nan 8.290 nan 0.000 0.645 167 A N 0.127 123.027 122.820 0.134 0.000 1.933 167 A HA 0.058 4.378 4.320 0.000 0.000 0.218 167 A C 1.988 179.709 177.584 0.229 0.000 1.175 167 A CA 2.486 54.618 52.037 0.160 0.000 0.628 167 A CB -0.378 18.684 19.000 0.103 0.000 0.814 167 A HN 1.421 nan 8.150 nan 0.000 0.444 168 D N -1.654 118.869 120.400 0.205 0.000 2.349 168 D HA 0.076 4.716 4.640 0.000 0.000 0.224 168 D C 1.141 177.645 176.300 0.340 0.000 1.029 168 D CA 0.709 54.869 54.000 0.267 0.000 0.879 168 D CB 0.194 41.089 40.800 0.157 0.000 0.906 168 D HN 0.366 nan 8.370 nan 0.000 0.528 169 K N -0.185 120.383 120.400 0.281 0.000 2.412 169 K HA 0.406 4.726 4.320 0.000 0.000 0.201 169 K C 0.166 176.835 176.600 0.115 0.000 1.275 169 K CA 0.659 57.066 56.287 0.200 0.000 0.910 169 K CB 1.054 33.606 32.500 0.087 0.000 1.346 169 K HN 0.065 nan 8.250 nan 0.000 0.490 170 A N 1.314 124.254 122.820 0.200 0.000 2.328 170 A HA 0.450 4.770 4.320 0.000 0.000 0.318 170 A C -1.310 176.596 177.584 0.538 0.000 1.347 170 A CA -0.473 51.706 52.037 0.236 0.000 0.842 170 A CB -0.179 19.007 19.000 0.311 0.000 1.148 170 A HN 0.246 nan 8.150 nan 0.000 0.499 171 Y N 1.290 121.813 120.300 0.372 0.000 2.365 171 Y HA 0.417 4.967 4.550 0.000 0.000 0.340 171 Y C 1.464 177.707 175.900 0.572 0.000 1.016 171 Y CA 0.231 58.575 58.100 0.407 0.000 1.196 171 Y CB 1.205 39.853 38.460 0.313 0.000 1.167 171 Y HN 1.051 nan 8.280 nan 0.000 0.509 172 G N 2.918 112.041 108.800 0.538 0.000 2.142 172 G HA2 -0.304 3.656 3.960 0.000 0.000 0.225 172 G HA3 -0.304 3.656 3.960 0.000 0.000 0.225 172 G C 1.034 175.779 174.900 -0.259 0.000 1.015 172 G CA 0.278 45.460 45.100 0.137 0.000 0.716 172 G HN 0.783 nan 8.290 nan 0.000 0.508 173 R N 0.295 120.703 120.500 -0.154 0.000 2.127 173 R HA -0.117 4.223 4.340 0.000 0.000 0.238 173 R C 2.048 178.106 176.300 -0.403 0.000 1.134 173 R CA 1.891 57.738 56.100 -0.421 0.000 0.975 173 R CB -0.360 29.907 30.300 -0.054 0.000 0.865 173 R HN 0.516 nan 8.270 nan 0.000 0.447 174 D N 0.552 120.748 120.400 -0.339 0.000 2.149 174 D HA -0.220 4.420 4.640 0.000 0.000 0.194 174 D C 1.880 177.884 176.300 -0.493 0.000 1.001 174 D CA 1.497 55.267 54.000 -0.384 0.000 0.849 174 D CB -0.188 40.294 40.800 -0.530 0.000 0.939 174 D HN 0.265 nan 8.370 nan 0.000 0.449 175 I N 0.929 121.083 120.570 -0.693 0.000 2.127 175 I HA -0.248 3.922 4.170 0.000 0.000 0.241 175 I C 2.656 178.627 176.117 -0.242 0.000 1.075 175 I CA 0.757 61.769 61.300 -0.480 0.000 1.334 175 I CB -0.624 37.103 38.000 -0.455 0.000 1.040 175 I HN -0.125 nan 8.210 nan 0.000 0.405 176 V N 0.469 120.151 119.914 -0.387 0.000 2.252 176 V HA -0.301 3.819 4.120 0.000 0.000 0.249 176 V C 2.520 178.609 176.094 -0.007 0.000 1.056 176 V CA 1.981 64.145 62.300 -0.226 0.000 1.022 176 V CB -0.838 30.665 31.823 -0.534 0.000 0.641 176 V HN 0.426 nan 8.190 nan 0.000 0.445 177 E N 0.353 120.512 120.200 -0.068 0.000 2.085 177 E HA -0.230 4.120 4.350 0.000 0.000 0.194 177 E C 2.352 178.981 176.600 0.049 0.000 0.994 177 E CA 1.698 58.102 56.400 0.007 0.000 0.801 177 E CB -0.517 29.163 29.700 -0.034 0.000 0.743 177 E HN 0.610 nan 8.360 nan 0.000 0.453 178 A N 1.239 124.095 122.820 0.059 0.000 1.897 178 A HA -0.195 4.125 4.320 0.000 0.000 0.215 178 A C 2.134 179.761 177.584 0.071 0.000 1.181 178 A CA 1.593 53.687 52.037 0.095 0.000 0.620 178 A CB -0.831 18.306 19.000 0.228 0.000 0.821 178 A HN 0.376 nan 8.150 nan 0.000 0.443 179 H N -2.153 116.905 119.070 -0.020 0.000 2.319 179 H HA -0.224 4.332 4.556 0.000 0.000 0.299 179 H C 1.972 177.244 175.328 -0.095 0.000 1.092 179 H CA 2.233 58.217 56.048 -0.106 0.000 1.302 179 H CB -0.365 29.277 29.762 -0.201 0.000 1.373 179 H HN 0.638 nan 8.280 nan 0.000 0.497 180 Y N 1.208 121.388 120.300 -0.200 0.000 2.097 180 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 180 Y C 2.844 178.615 175.900 -0.215 0.000 1.152 180 Y CA 1.386 59.353 58.100 -0.222 0.000 1.136 180 Y CB 0.084 38.503 38.460 -0.069 0.000 0.975 180 Y HN 0.138 nan 8.280 nan 0.000 0.498 181 R N 0.093 120.647 120.500 0.091 0.000 2.092 181 R HA -0.126 4.214 4.340 0.000 0.000 0.231 181 R C 2.380 178.651 176.300 -0.048 0.000 1.119 181 R CA 1.043 57.154 56.100 0.018 0.000 0.970 181 R CB -1.256 29.031 30.300 -0.021 0.000 0.864 181 R HN 0.458 nan 8.270 nan 0.000 0.440 182 A N 0.827 123.561 122.820 -0.143 0.000 1.908 182 A HA -0.202 4.118 4.320 0.000 0.000 0.218 182 A C 2.644 180.089 177.584 -0.231 0.000 1.181 182 A CA 1.726 53.617 52.037 -0.243 0.000 0.627 182 A CB -0.921 17.892 19.000 -0.311 0.000 0.818 182 A HN 0.388 nan 8.150 nan 0.000 0.445 183 C N -0.834 118.270 119.300 -0.328 0.000 2.442 183 C HA -0.071 4.389 4.460 0.000 0.000 0.279 183 C C 2.615 177.524 174.990 -0.134 0.000 1.237 183 C CA 0.984 59.803 59.018 -0.333 0.000 1.722 183 C CB -1.602 25.816 27.740 -0.537 0.000 2.056 183 C HN 0.651 nan 8.230 nan 0.000 0.469 184 L N -0.341 120.858 121.223 -0.040 0.000 1.976 184 L HA -0.300 4.040 4.340 0.000 0.000 0.223 184 L C 2.512 179.407 176.870 0.042 0.000 1.081 184 L CA 2.465 57.326 54.840 0.035 0.000 0.784 184 L CB -1.124 40.986 42.059 0.085 0.000 0.896 184 L HN 0.422 nan 8.230 nan 0.000 0.438 185 Y N 0.393 120.649 120.300 -0.074 0.000 2.151 185 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 185 Y C 2.474 178.342 175.900 -0.053 0.000 1.166 185 Y CA 1.672 59.731 58.100 -0.069 0.000 1.163 185 Y CB -0.225 38.174 38.460 -0.102 0.000 0.974 185 Y HN 0.169 nan 8.280 nan 0.000 0.511 186 A N -0.518 122.357 122.820 0.093 0.000 2.015 186 A HA 0.132 4.452 4.320 0.000 0.000 0.219 186 A C 1.913 179.577 177.584 0.133 0.000 1.163 186 A CA 1.448 53.529 52.037 0.073 0.000 0.646 186 A CB -1.269 17.694 19.000 -0.062 0.000 0.806 186 A HN 1.058 nan 8.150 nan 0.000 0.448 187 G N -1.688 107.157 108.800 0.076 0.000 2.135 187 G HA2 -0.127 3.833 3.960 0.000 0.000 0.183 187 G HA3 -0.127 3.833 3.960 0.000 0.000 0.183 187 G C -0.082 174.949 174.900 0.218 0.000 1.004 187 G CA -0.028 45.162 45.100 0.150 0.000 0.677 187 G HN 0.283 nan 8.290 nan 0.000 0.512 188 I N 0.278 120.856 120.570 0.012 0.000 2.519 188 I HA 0.239 4.409 4.170 0.000 0.000 0.287 188 I C 1.019 177.211 176.117 0.125 0.000 1.047 188 I CA -0.306 60.959 61.300 -0.058 0.000 1.381 188 I CB 1.473 39.274 38.000 -0.332 0.000 1.417 188 I HN 0.106 nan 8.210 nan 0.000 0.540 189 K N 6.491 127.099 120.400 0.346 0.000 2.278 189 K HA 0.262 4.582 4.320 0.000 0.000 0.237 189 K C -0.106 176.513 176.600 0.032 0.000 1.229 189 K CA -0.145 56.214 56.287 0.120 0.000 1.155 189 K CB -0.258 32.228 32.500 -0.023 0.000 1.590 189 K HN 0.480 nan 8.250 nan 0.000 0.290 190 I N 1.654 122.209 120.570 -0.026 0.000 2.352 190 I HA 0.128 4.298 4.170 0.000 0.000 0.290 190 I C 0.697 176.776 176.117 -0.063 0.000 1.036 190 I CA 0.054 61.288 61.300 -0.111 0.000 1.336 190 I CB 1.252 39.048 38.000 -0.339 0.000 1.407 190 I HN 0.537 nan 8.210 nan 0.000 0.497 191 A N 5.570 128.371 122.820 -0.032 0.000 2.095 191 A HA 0.597 4.917 4.320 0.000 0.000 0.212 191 A C 0.936 178.562 177.584 0.070 0.000 1.162 191 A CA 0.801 52.850 52.037 0.019 0.000 0.753 191 A CB -0.210 18.794 19.000 0.008 0.000 0.840 191 A HN 0.953 nan 8.150 nan 0.000 0.468 192 G N -2.426 106.385 108.800 0.019 0.000 2.333 192 G HA2 0.525 4.485 3.960 0.000 0.000 0.288 192 G HA3 0.525 4.485 3.960 0.000 0.000 0.288 192 G C -0.788 174.169 174.900 0.095 0.000 1.286 192 G CA 0.261 45.443 45.100 0.136 0.000 0.865 192 G HN 1.109 nan 8.290 nan 0.000 0.506 193 T N -1.440 113.247 114.554 0.220 0.000 2.722 193 T HA 0.677 5.027 4.350 0.000 0.000 0.314 193 T C -1.450 173.395 174.700 0.242 0.000 1.675 193 T CA -0.470 61.785 62.100 0.259 0.000 1.003 193 T CB 1.770 70.853 68.868 0.359 0.000 1.602 193 T HN 2.088 nan 8.240 nan 0.000 0.496 194 N N -0.637 118.214 118.700 0.251 0.000 2.935 194 N HA 0.489 5.229 4.740 0.000 0.000 0.248 194 N C -1.202 174.348 175.510 0.066 0.000 1.276 194 N CA -0.879 52.245 53.050 0.124 0.000 0.906 194 N CB 1.681 40.133 38.487 -0.059 0.000 1.564 194 N HN 1.132 nan 8.380 nan 0.000 0.500 195 A N 0.912 123.574 122.820 -0.263 0.000 2.450 195 A HA 0.297 4.617 4.320 0.000 0.000 0.255 195 A C 0.508 177.780 177.584 -0.519 0.000 1.096 195 A CA -0.091 51.389 52.037 -0.930 0.000 0.778 195 A CB 0.163 18.500 19.000 -1.105 0.000 1.031 195 A HN 0.620 nan 8.150 nan 0.000 0.494 196 E N 1.245 121.173 120.200 -0.455 0.000 2.849 196 E HA 0.226 4.576 4.350 0.000 0.000 0.257 196 E C 1.453 178.051 176.600 -0.003 0.000 1.306 196 E CA -0.436 55.896 56.400 -0.114 0.000 1.058 196 E CB 0.776 30.407 29.700 -0.115 0.000 1.249 196 E HN 0.321 nan 8.360 nan 0.000 0.638 197 V N 0.462 120.446 119.914 0.117 0.000 2.453 197 V HA -0.109 4.011 4.120 0.000 0.000 0.247 197 V C 1.533 177.743 176.094 0.193 0.000 1.048 197 V CA 1.151 63.549 62.300 0.164 0.000 1.049 197 V CB -0.199 31.681 31.823 0.096 0.000 0.672 197 V HN 0.515 nan 8.190 nan 0.000 0.457 198 M N 2.843 122.524 119.600 0.134 0.000 2.185 198 M HA 0.310 4.790 4.480 0.000 0.000 0.357 198 M C -2.454 173.799 176.300 -0.078 0.000 1.260 198 M CA -1.848 53.556 55.300 0.173 0.000 1.124 198 M CB 1.482 34.229 32.600 0.245 0.000 1.600 198 M HN -0.029 nan 8.290 nan 0.000 0.467 199 P HA 0.089 nan 4.420 nan 0.000 0.268 199 P C -0.196 177.036 177.300 -0.112 0.000 1.205 199 P CA 0.810 63.497 63.100 -0.688 0.000 0.771 199 P CB 0.792 31.586 31.700 -1.510 0.000 0.858 200 A N 0.997 123.757 122.820 -0.101 0.000 3.383 200 A HA -0.242 4.078 4.320 0.000 0.000 0.264 200 A C 0.515 178.161 177.584 0.104 0.000 1.154 200 A CA 1.186 53.367 52.037 0.240 0.000 1.179 200 A CB -2.600 16.601 19.000 0.335 0.000 1.133 200 A HN 0.658 nan 8.150 nan 0.000 0.933 201 Q N -1.256 118.434 119.800 -0.184 0.000 2.256 201 Q HA 0.562 4.902 4.340 0.000 0.000 0.257 201 Q C -0.964 174.690 176.000 -0.578 0.000 0.936 201 Q CA -0.643 55.008 55.803 -0.253 0.000 0.903 201 Q CB 0.827 29.463 28.738 -0.169 0.000 1.263 201 Q HN 0.523 nan 8.270 nan 0.000 0.440 202 W N 1.306 122.262 121.300 -0.572 0.000 3.062 202 W HA 0.450 5.110 4.660 0.000 0.000 0.336 202 W C -0.766 175.413 176.519 -0.566 0.000 1.224 202 W CA -0.585 56.437 57.345 -0.539 0.000 1.159 202 W CB 1.674 30.808 29.460 -0.543 0.000 1.454 202 W HN 0.555 nan 8.180 nan 0.000 0.569 203 E N 1.175 121.422 120.200 0.078 0.000 2.288 203 E HA 0.628 4.978 4.350 0.000 0.000 0.268 203 E C -1.579 175.203 176.600 0.304 0.000 0.885 203 E CA -0.853 55.595 56.400 0.081 0.000 0.767 203 E CB 1.809 31.512 29.700 0.005 0.000 1.220 203 E HN 0.270 nan 8.360 nan 0.000 0.427 204 F N 0.332 120.406 119.950 0.207 0.000 2.563 204 F HA 0.577 5.104 4.527 0.000 0.000 0.316 204 F C -0.968 174.832 175.800 -0.001 0.000 1.076 204 F CA -1.056 56.993 58.000 0.081 0.000 0.921 204 F CB 1.182 40.224 39.000 0.070 0.000 1.209 204 F HN 0.197 nan 8.300 nan 0.000 0.462 205 Q N 3.015 122.913 119.800 0.164 0.000 2.271 205 Q HA 0.578 4.918 4.340 0.000 0.000 0.258 205 Q C -0.988 175.076 176.000 0.107 0.000 0.936 205 Q CA -0.447 55.392 55.803 0.060 0.000 0.909 205 Q CB 2.045 30.803 28.738 0.033 0.000 1.253 205 Q HN 0.535 nan 8.270 nan 0.000 0.440 206 I N 2.185 122.792 120.570 0.062 0.000 2.389 206 I HA 0.833 5.003 4.170 0.000 0.000 0.288 206 I C 0.488 176.600 176.117 -0.009 0.000 0.999 206 I CA -0.062 61.269 61.300 0.053 0.000 1.129 206 I CB 0.675 38.724 38.000 0.082 0.000 1.288 206 I HN 0.722 nan 8.210 nan 0.000 0.444 207 G N 7.852 116.630 108.800 -0.037 0.000 2.369 207 G HA2 0.202 4.162 3.960 0.000 0.000 0.307 207 G HA3 0.202 4.162 3.960 0.000 0.000 0.307 207 G C -3.457 171.371 174.900 -0.121 0.000 1.327 207 G CA -0.829 44.219 45.100 -0.086 0.000 0.963 207 G HN 0.319 nan 8.290 nan 0.000 0.590 208 P HA 0.619 nan 4.420 nan 0.000 0.284 208 P C -0.580 176.522 177.300 -0.331 0.000 1.253 208 P CA -0.451 62.506 63.100 -0.238 0.000 0.800 208 P CB 1.331 32.831 31.700 -0.333 0.000 0.961 209 C N 1.581 120.765 119.300 -0.194 0.000 2.498 209 C HA 0.402 4.862 4.460 0.000 0.000 0.316 209 C C 0.224 175.212 174.990 -0.004 0.000 1.209 209 C CA -0.410 58.508 59.018 -0.168 0.000 1.518 209 C CB 1.037 28.724 27.740 -0.088 0.000 2.147 209 C HN 0.598 nan 8.230 nan 0.000 0.483 210 E N 1.472 121.661 120.200 -0.018 0.000 2.152 210 E HA 0.470 4.821 4.350 0.000 0.000 0.285 210 E C 1.006 177.793 176.600 0.313 0.000 1.043 210 E CA 0.968 57.500 56.400 0.220 0.000 0.839 210 E CB 0.452 30.288 29.700 0.227 0.000 1.069 210 E HN 0.982 nan 8.360 nan 0.000 0.399 211 G N 4.498 113.574 108.800 0.460 0.000 2.596 211 G HA2 -0.401 3.559 3.960 0.000 0.000 0.304 211 G HA3 -0.401 3.559 3.960 0.000 0.000 0.304 211 G C 0.823 175.962 174.900 0.400 0.000 1.189 211 G CA 0.279 45.659 45.100 0.466 0.000 0.986 211 G HN 0.639 nan 8.290 nan 0.000 0.548 212 I N 2.014 122.769 120.570 0.307 0.000 2.454 212 I HA -0.004 4.166 4.170 0.000 0.000 0.254 212 I C 2.223 178.572 176.117 0.387 0.000 1.156 212 I CA 2.337 63.834 61.300 0.329 0.000 1.433 212 I CB -0.556 37.589 38.000 0.241 0.000 1.082 212 I HN 0.446 nan 8.210 nan 0.000 0.432 213 D N -0.279 120.303 120.400 0.302 0.000 2.158 213 D HA -0.279 4.361 4.640 0.000 0.000 0.197 213 D C 2.071 178.521 176.300 0.249 0.000 0.995 213 D CA 1.422 55.586 54.000 0.275 0.000 0.846 213 D CB -0.299 40.561 40.800 0.100 0.000 0.941 213 D HN 0.308 nan 8.370 nan 0.000 0.456 214 M N 0.688 120.400 119.600 0.187 0.000 2.115 214 M HA -0.112 4.368 4.480 0.000 0.000 0.258 214 M C 2.128 178.430 176.300 0.004 0.000 1.071 214 M CA 2.392 57.739 55.300 0.078 0.000 1.100 214 M CB -1.026 31.584 32.600 0.016 0.000 1.292 214 M HN 0.032 nan 8.290 nan 0.000 0.415 215 G N -0.491 108.280 108.800 -0.049 0.000 2.476 215 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 215 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 215 G C 1.247 176.070 174.900 -0.128 0.000 1.164 215 G CA 1.416 46.242 45.100 -0.457 0.000 0.768 215 G HN 0.555 nan 8.290 nan 0.000 0.560 216 D N -0.215 120.418 120.400 0.388 0.000 2.123 216 D HA -0.081 4.559 4.640 0.000 0.000 0.196 216 D C 2.134 178.523 176.300 0.149 0.000 0.992 216 D CA 0.925 55.216 54.000 0.485 0.000 0.833 216 D CB -0.475 40.727 40.800 0.669 0.000 0.954 216 D HN 0.474 nan 8.370 nan 0.000 0.455 217 H N -0.386 118.721 119.070 0.061 0.000 2.326 217 H HA -0.057 4.499 4.556 0.000 0.000 0.301 217 H C 2.223 177.453 175.328 -0.164 0.000 1.081 217 H CA 0.607 56.621 56.048 -0.057 0.000 1.334 217 H CB -0.098 29.669 29.762 0.009 0.000 1.385 217 H HN 0.057 nan 8.280 nan 0.000 0.504 218 L N 0.383 121.559 121.223 -0.078 0.000 2.017 218 L HA -0.163 4.177 4.340 0.000 0.000 0.208 218 L C 2.121 178.803 176.870 -0.313 0.000 1.073 218 L CA 1.502 56.212 54.840 -0.217 0.000 0.745 218 L CB -0.766 41.063 42.059 -0.384 0.000 0.894 218 L HN 0.243 nan 8.230 nan 0.000 0.432 219 W N -0.982 120.099 121.300 -0.364 0.000 2.317 219 W HA -0.253 4.407 4.660 0.000 0.000 0.318 219 W C 2.542 178.819 176.519 -0.404 0.000 1.227 219 W CA 1.700 58.790 57.345 -0.424 0.000 1.269 219 W CB -0.648 28.420 29.460 -0.653 0.000 1.155 219 W HN -0.075 nan 8.180 nan 0.000 0.484 220 V N 0.498 120.222 119.914 -0.317 0.000 2.407 220 V HA -0.321 3.799 4.120 0.000 0.000 0.248 220 V C 2.288 178.286 176.094 -0.159 0.000 1.055 220 V CA 1.849 63.958 62.300 -0.319 0.000 1.049 220 V CB -1.627 29.813 31.823 -0.639 0.000 0.662 220 V HN 0.288 nan 8.190 nan 0.000 0.455 221 A N 0.118 122.817 122.820 -0.200 0.000 1.908 221 A HA -0.277 4.043 4.320 0.000 0.000 0.218 221 A C 2.383 179.979 177.584 0.021 0.000 1.181 221 A CA 2.156 54.113 52.037 -0.134 0.000 0.627 221 A CB -0.514 18.431 19.000 -0.092 0.000 0.818 221 A HN 0.515 nan 8.150 nan 0.000 0.445 222 R N -2.007 118.514 120.500 0.035 0.000 2.073 222 R HA -0.115 4.225 4.340 0.000 0.000 0.234 222 R C 2.032 178.335 176.300 0.006 0.000 1.134 222 R CA 1.648 57.765 56.100 0.028 0.000 0.952 222 R CB -0.550 29.740 30.300 -0.016 0.000 0.850 222 R HN 0.607 nan 8.270 nan 0.000 0.433 223 F N 1.497 121.461 119.950 0.024 0.000 2.095 223 F HA -0.212 4.315 4.527 0.000 0.000 0.298 223 F C 1.957 177.799 175.800 0.070 0.000 1.104 223 F CA 1.496 59.544 58.000 0.080 0.000 1.232 223 F CB -0.234 38.807 39.000 0.070 0.000 0.987 223 F HN -0.089 nan 8.300 nan 0.000 0.475 224 I N -0.177 120.508 120.570 0.192 0.000 2.151 224 I HA -0.329 3.841 4.170 0.000 0.000 0.243 224 I C 2.412 178.588 176.117 0.099 0.000 1.080 224 I CA 1.411 62.849 61.300 0.230 0.000 1.339 224 I CB -0.672 37.399 38.000 0.118 0.000 1.039 224 I HN 0.274 nan 8.210 nan 0.000 0.409 225 L N 0.472 121.675 121.223 -0.033 0.000 2.013 225 L HA -0.291 4.049 4.340 0.000 0.000 0.212 225 L C 2.663 179.363 176.870 -0.283 0.000 1.073 225 L CA 2.075 56.735 54.840 -0.300 0.000 0.753 225 L CB -0.928 40.736 42.059 -0.658 0.000 0.890 225 L HN 0.258 nan 8.230 nan 0.000 0.432 226 H N -0.459 118.462 119.070 -0.249 0.000 2.290 226 H HA -0.082 4.474 4.556 0.000 0.000 0.298 226 H C 2.446 177.535 175.328 -0.397 0.000 1.087 226 H CA 1.477 57.331 56.048 -0.323 0.000 1.291 226 H CB -0.253 29.316 29.762 -0.321 0.000 1.369 226 H HN 0.223 nan 8.280 nan 0.000 0.492 227 R N 0.641 120.862 120.500 -0.466 0.000 2.127 227 R HA -0.080 4.260 4.340 0.000 0.000 0.238 227 R C 2.466 178.546 176.300 -0.366 0.000 1.134 227 R CA 0.555 56.268 56.100 -0.646 0.000 0.975 227 R CB -0.790 28.717 30.300 -1.321 0.000 0.865 227 R HN 0.199 nan 8.270 nan 0.000 0.447 228 V N -0.329 119.523 119.914 -0.103 0.000 2.323 228 V HA -0.254 3.866 4.120 0.000 0.000 0.244 228 V C 2.535 178.665 176.094 0.060 0.000 1.041 228 V CA 1.524 63.862 62.300 0.064 0.000 1.025 228 V CB -0.510 31.423 31.823 0.183 0.000 0.656 228 V HN 0.309 nan 8.190 nan 0.000 0.451 229 C N -0.254 119.041 119.300 -0.008 0.000 2.413 229 C HA -0.187 4.273 4.460 0.000 0.000 0.277 229 C C 2.738 177.694 174.990 -0.057 0.000 1.265 229 C CA 1.400 60.408 59.018 -0.017 0.000 1.752 229 C CB -0.942 26.745 27.740 -0.088 0.000 1.998 229 C HN 0.654 nan 8.230 nan 0.000 0.489 230 E N 0.764 120.883 120.200 -0.135 0.000 2.058 230 E HA -0.235 4.115 4.350 0.000 0.000 0.194 230 E C 1.502 177.996 176.600 -0.177 0.000 0.997 230 E CA 1.546 57.842 56.400 -0.174 0.000 0.801 230 E CB -0.123 29.434 29.700 -0.239 0.000 0.746 230 E HN 0.564 nan 8.360 nan 0.000 0.450 231 D N -0.289 119.982 120.400 -0.216 0.000 2.123 231 D HA -0.161 4.479 4.640 0.000 0.000 0.196 231 D C 1.594 177.702 176.300 -0.320 0.000 0.992 231 D CA 1.028 54.846 54.000 -0.303 0.000 0.833 231 D CB -0.393 40.155 40.800 -0.420 0.000 0.954 231 D HN 0.242 nan 8.370 nan 0.000 0.455 232 F N -0.348 119.502 119.950 -0.166 0.000 2.661 232 F HA 0.151 4.678 4.527 0.000 0.000 0.298 232 F C 1.891 177.560 175.800 -0.219 0.000 1.137 232 F CA 0.652 58.541 58.000 -0.186 0.000 1.454 232 F CB 0.333 39.204 39.000 -0.215 0.000 1.103 232 F HN 0.079 nan 8.300 nan 0.000 0.577 233 G N 0.651 109.416 108.800 -0.057 0.000 2.141 233 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 233 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 233 G C 0.014 174.850 174.900 -0.106 0.000 0.984 233 G CA 0.076 45.105 45.100 -0.118 0.000 0.660 233 G HN 0.449 nan 8.290 nan 0.000 0.525 234 V N -2.238 117.603 119.914 -0.122 0.000 3.166 234 V HA 0.904 5.024 4.120 0.000 0.000 0.317 234 V C 0.477 176.499 176.094 -0.120 0.000 1.136 234 V CA -1.823 60.390 62.300 -0.145 0.000 1.035 234 V CB 2.095 33.745 31.823 -0.288 0.000 1.110 234 V HN 0.285 nan 8.190 nan 0.000 0.450 235 I N 1.561 122.068 120.570 -0.106 0.000 2.441 235 I HA 0.722 4.892 4.170 0.000 0.000 0.295 235 I C 0.388 176.443 176.117 -0.104 0.000 0.994 235 I CA -0.667 60.567 61.300 -0.109 0.000 1.144 235 I CB 1.777 39.712 38.000 -0.109 0.000 1.314 235 I HN 0.944 nan 8.210 nan 0.000 0.445 236 A N 4.030 126.781 122.820 -0.115 0.000 2.274 236 A HA 0.607 4.927 4.320 0.000 0.000 0.309 236 A C -0.157 177.245 177.584 -0.303 0.000 1.226 236 A CA -0.319 51.607 52.037 -0.186 0.000 0.853 236 A CB 0.872 19.658 19.000 -0.356 0.000 1.146 236 A HN 0.620 nan 8.150 nan 0.000 0.518 237 T N 1.984 116.388 114.554 -0.250 0.000 2.792 237 T HA 0.534 4.884 4.350 0.000 0.000 0.280 237 T C -0.099 174.486 174.700 -0.192 0.000 0.990 237 T CA -0.351 61.601 62.100 -0.247 0.000 0.960 237 T CB -0.042 68.754 68.868 -0.119 0.000 0.939 237 T HN 0.412 nan 8.240 nan 0.000 0.439 238 F N 1.990 121.975 119.950 0.058 0.000 2.732 238 F HA 0.213 4.740 4.527 0.000 0.000 0.303 238 F C 1.568 177.368 175.800 0.000 0.000 1.110 238 F CA -0.691 57.321 58.000 0.019 0.000 1.355 238 F CB 0.371 39.364 39.000 -0.012 0.000 1.081 238 F HN 0.524 nan 8.300 nan 0.000 0.565 239 D N 3.233 123.708 120.400 0.124 0.000 2.458 239 D HA -0.033 4.607 4.640 0.000 0.000 0.243 239 D C -1.492 174.845 176.300 0.063 0.000 1.146 239 D CA -1.185 52.860 54.000 0.075 0.000 0.877 239 D CB 1.467 42.283 40.800 0.027 0.000 1.176 239 D HN 0.040 nan 8.370 nan 0.000 0.461 240 P HA -0.073 nan 4.420 nan 0.000 0.226 240 P C 0.144 177.469 177.300 0.041 0.000 1.153 240 P CA 0.920 64.048 63.100 0.046 0.000 0.777 240 P CB 0.358 32.087 31.700 0.048 0.000 0.794 241 K N -0.260 120.162 120.400 0.036 0.000 2.950 241 K HA 0.313 4.633 4.320 0.000 0.000 0.199 241 K C -2.333 174.278 176.600 0.018 0.000 1.144 241 K CA -1.637 54.672 56.287 0.036 0.000 0.983 241 K CB 0.606 33.136 32.500 0.049 0.000 1.187 241 K HN -0.227 nan 8.250 nan 0.000 0.595 242 P HA -0.024 nan 4.420 nan 0.000 0.219 242 P C -0.208 177.043 177.300 -0.082 0.000 1.150 242 P CA 0.630 63.692 63.100 -0.064 0.000 0.814 242 P CB 0.283 31.912 31.700 -0.117 0.000 0.787 243 I N -0.097 120.449 120.570 -0.040 0.000 2.439 243 I HA 0.323 4.493 4.170 0.000 0.000 0.285 243 I C -2.616 173.591 176.117 0.150 0.000 1.021 243 I CA -3.686 57.614 61.300 0.000 0.000 1.091 243 I CB 1.303 39.235 38.000 -0.114 0.000 1.242 243 I HN -0.258 nan 8.210 nan 0.000 0.439 244 P HA 0.362 nan 4.420 nan 0.000 0.269 244 P C 0.559 178.013 177.300 0.256 0.000 1.209 244 P CA 0.660 63.862 63.100 0.170 0.000 0.776 244 P CB 0.765 32.550 31.700 0.142 0.000 0.876 245 G N 2.521 111.422 108.800 0.169 0.000 2.466 245 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 245 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 245 G C -0.093 174.803 174.900 -0.007 0.000 1.237 245 G CA -0.545 44.629 45.100 0.123 0.000 0.954 245 G HN 0.452 nan 8.290 nan 0.000 0.580 246 N N 1.427 120.044 118.700 -0.139 0.000 2.926 246 N HA 0.258 4.998 4.740 0.000 0.000 0.284 246 N C -1.141 173.981 175.510 -0.645 0.000 1.303 246 N CA 0.511 53.361 53.050 -0.333 0.000 1.062 246 N CB -0.688 37.561 38.487 -0.396 0.000 1.389 246 N HN 0.388 nan 8.380 nan 0.000 0.538 247 W N -0.267 120.954 121.300 -0.132 0.000 3.097 247 W HA 0.320 4.980 4.660 0.000 0.000 0.335 247 W C -0.121 176.337 176.519 -0.102 0.000 1.114 247 W CA -1.002 56.330 57.345 -0.022 0.000 1.231 247 W CB 0.605 30.144 29.460 0.130 0.000 1.388 247 W HN -0.128 nan 8.180 nan 0.000 0.485 248 N N 1.318 120.123 118.700 0.175 0.000 2.356 248 N HA 0.174 4.914 4.740 0.000 0.000 0.252 248 N C 0.601 176.152 175.510 0.068 0.000 1.241 248 N CA 0.795 53.891 53.050 0.077 0.000 0.861 248 N CB 0.604 39.149 38.487 0.096 0.000 1.075 248 N HN 0.623 nan 8.380 nan 0.000 0.461 249 G N 0.256 109.078 108.800 0.036 0.000 2.651 249 G HA2 0.525 4.485 3.960 0.000 0.000 0.260 249 G HA3 0.525 4.485 3.960 0.000 0.000 0.260 249 G C -0.883 174.033 174.900 0.027 0.000 1.216 249 G CA -0.272 44.852 45.100 0.039 0.000 0.913 249 G HN 0.660 nan 8.290 nan 0.000 0.535 250 A N -0.547 122.285 122.820 0.020 0.000 2.319 250 A HA 0.821 5.141 4.320 0.000 0.000 0.310 250 A C 0.287 177.860 177.584 -0.017 0.000 1.152 250 A CA 0.090 52.124 52.037 -0.005 0.000 0.783 250 A CB 1.412 20.423 19.000 0.018 0.000 1.184 250 A HN 1.395 nan 8.150 nan 0.000 0.474 251 G N -0.824 107.930 108.800 -0.076 0.000 2.644 251 G HA2 0.490 4.450 3.960 0.000 0.000 0.307 251 G HA3 0.490 4.450 3.960 0.000 0.000 0.307 251 G C -0.773 174.017 174.900 -0.184 0.000 1.250 251 G CA -0.377 44.674 45.100 -0.083 0.000 0.996 251 G HN 1.050 nan 8.290 nan 0.000 0.489 252 C N 1.387 120.604 119.300 -0.139 0.000 3.276 252 C HA 0.435 4.895 4.460 0.000 0.000 0.226 252 C C 0.449 175.388 174.990 -0.084 0.000 1.502 252 C CA -0.715 58.182 59.018 -0.201 0.000 1.488 252 C CB -2.339 25.243 27.740 -0.263 0.000 2.014 252 C HN 0.757 nan 8.230 nan 0.000 0.492 253 H N 1.691 120.694 119.070 -0.111 0.000 3.167 253 H HA 0.056 4.612 4.556 0.000 0.000 0.306 253 H C 0.522 175.800 175.328 -0.084 0.000 0.965 253 H CA 0.587 56.594 56.048 -0.068 0.000 1.408 253 H CB 0.619 30.372 29.762 -0.015 0.000 1.406 253 H HN 0.426 nan 8.280 nan 0.000 0.576 254 T N 4.908 119.493 114.554 0.051 0.000 2.779 254 T HA 0.155 4.505 4.350 0.000 0.000 0.280 254 T C 0.149 174.887 174.700 0.063 0.000 0.987 254 T CA -1.085 61.024 62.100 0.015 0.000 0.966 254 T CB 0.678 69.511 68.868 -0.059 0.000 0.933 254 T HN 0.527 nan 8.240 nan 0.000 0.442 255 N N 2.236 120.979 118.700 0.072 0.000 2.456 255 N HA 0.573 5.313 4.740 0.000 0.000 0.288 255 N C -1.249 174.349 175.510 0.146 0.000 1.059 255 N CA -0.426 52.652 53.050 0.046 0.000 0.946 255 N CB 1.435 39.819 38.487 -0.172 0.000 1.150 255 N HN 0.484 nan 8.380 nan 0.000 0.479 256 F N 0.959 120.788 119.950 -0.203 0.000 2.581 256 F HA 0.543 5.070 4.527 0.000 0.000 0.311 256 F C -0.926 174.766 175.800 -0.181 0.000 1.113 256 F CA -0.976 56.861 58.000 -0.271 0.000 0.935 256 F CB 1.279 40.065 39.000 -0.357 0.000 1.232 256 F HN 0.484 nan 8.300 nan 0.000 0.445 257 S N 2.527 117.877 115.700 -0.584 0.000 2.537 257 S HA 0.756 5.226 4.470 0.000 0.000 0.271 257 S C -0.939 173.250 174.600 -0.685 0.000 1.148 257 S CA -0.351 57.500 58.200 -0.582 0.000 0.868 257 S CB 1.453 64.559 63.200 -0.157 0.000 1.115 257 S HN 0.953 nan 8.310 nan 0.000 0.461 258 T N -0.595 113.607 114.554 -0.586 0.000 2.948 258 T HA 0.505 4.855 4.350 0.000 0.000 0.285 258 T C 1.045 175.496 174.700 -0.415 0.000 1.019 258 T CA -0.895 60.946 62.100 -0.432 0.000 1.013 258 T CB 1.432 70.109 68.868 -0.319 0.000 1.117 258 T HN 0.757 nan 8.240 nan 0.000 0.533 259 K N 0.327 120.503 120.400 -0.372 0.000 2.059 259 K HA -0.212 4.108 4.320 0.000 0.000 0.212 259 K C 2.454 178.867 176.600 -0.313 0.000 1.050 259 K CA 1.693 57.779 56.287 -0.335 0.000 0.927 259 K CB -0.947 31.442 32.500 -0.185 0.000 0.714 259 K HN 0.732 nan 8.250 nan 0.000 0.447 260 A N 1.001 123.606 122.820 -0.358 0.000 1.927 260 A HA -0.234 4.086 4.320 0.000 0.000 0.220 260 A C 2.116 179.460 177.584 -0.400 0.000 1.185 260 A CA 2.172 53.902 52.037 -0.513 0.000 0.639 260 A CB -0.487 18.008 19.000 -0.841 0.000 0.820 260 A HN 0.396 nan 8.150 nan 0.000 0.451 261 M N -1.833 117.593 119.600 -0.290 0.000 2.349 261 M HA -0.036 4.444 4.480 0.000 0.000 0.266 261 M C 2.336 178.575 176.300 -0.101 0.000 1.076 261 M CA 0.929 56.150 55.300 -0.133 0.000 1.126 261 M CB -0.149 32.382 32.600 -0.116 0.000 1.392 261 M HN 0.359 nan 8.290 nan 0.000 0.440 262 R N 0.206 120.605 120.500 -0.167 0.000 2.075 262 R HA 0.024 4.365 4.340 0.000 0.000 0.226 262 R C 0.531 176.777 176.300 -0.090 0.000 1.114 262 R CA 0.650 56.673 56.100 -0.128 0.000 0.972 262 R CB -0.062 30.097 30.300 -0.235 0.000 0.869 262 R HN 0.440 nan 8.270 nan 0.000 0.437 263 E N 0.885 121.015 120.200 -0.116 0.000 2.369 263 E HA -0.004 4.346 4.350 0.000 0.000 0.255 263 E C -0.326 176.252 176.600 -0.038 0.000 1.172 263 E CA -0.468 55.886 56.400 -0.076 0.000 0.932 263 E CB 0.487 30.130 29.700 -0.094 0.000 1.040 263 E HN -0.088 nan 8.360 nan 0.000 0.454 264 E N 1.531 121.720 120.200 -0.017 0.000 2.481 264 E HA -0.137 4.213 4.350 0.000 0.000 0.263 264 E C -0.377 176.239 176.600 0.027 0.000 0.992 264 E CA 0.538 56.940 56.400 0.004 0.000 0.938 264 E CB 0.022 29.725 29.700 0.005 0.000 0.933 264 E HN 0.435 nan 8.360 nan 0.000 0.453 265 N N 2.122 120.842 118.700 0.033 0.000 2.693 265 N HA -0.217 4.523 4.740 0.000 0.000 0.249 265 N C 0.825 176.403 175.510 0.113 0.000 1.119 265 N CA 0.850 53.931 53.050 0.053 0.000 0.717 265 N CB -1.170 37.346 38.487 0.047 0.000 1.071 265 N HN 0.638 nan 8.380 nan 0.000 0.555 266 G N 0.399 109.258 108.800 0.099 0.000 2.470 266 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 266 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 266 G C 1.598 176.602 174.900 0.172 0.000 1.121 266 G CA 0.813 46.008 45.100 0.158 0.000 0.766 266 G HN 0.356 nan 8.290 nan 0.000 0.553 267 L N 0.915 122.185 121.223 0.078 0.000 2.137 267 L HA -0.126 4.214 4.340 0.000 0.000 0.213 267 L C 2.509 179.389 176.870 0.017 0.000 1.085 267 L CA 2.322 57.183 54.840 0.035 0.000 0.760 267 L CB -0.448 41.614 42.059 0.005 0.000 0.893 267 L HN 0.240 nan 8.230 nan 0.000 0.434 268 K N -1.391 119.013 120.400 0.007 0.000 2.009 268 K HA -0.240 4.080 4.320 0.000 0.000 0.210 268 K C 2.140 178.637 176.600 -0.173 0.000 1.049 268 K CA 2.244 58.457 56.287 -0.124 0.000 0.929 268 K CB -0.404 31.954 32.500 -0.237 0.000 0.714 268 K HN 0.435 nan 8.250 nan 0.000 0.440 269 Y N 0.835 121.112 120.300 -0.039 0.000 2.314 269 Y HA -0.106 4.444 4.550 0.000 0.000 0.293 269 Y C 2.161 178.035 175.900 -0.044 0.000 1.129 269 Y CA 0.854 58.932 58.100 -0.037 0.000 1.201 269 Y CB -0.210 38.227 38.460 -0.039 0.000 0.999 269 Y HN 0.026 nan 8.280 nan 0.000 0.541 270 I N 0.257 120.896 120.570 0.115 0.000 2.091 270 I HA -0.354 3.816 4.170 0.000 0.000 0.239 270 I C 2.192 178.225 176.117 -0.140 0.000 1.061 270 I CA 1.799 63.102 61.300 0.006 0.000 1.317 270 I CB -0.360 37.672 38.000 0.053 0.000 1.031 270 I HN 0.226 nan 8.210 nan 0.000 0.401 271 E N 0.242 120.383 120.200 -0.097 0.000 2.153 271 E HA -0.248 4.103 4.350 0.000 0.000 0.194 271 E C 2.081 178.617 176.600 -0.107 0.000 0.988 271 E CA 1.098 57.431 56.400 -0.111 0.000 0.811 271 E CB 0.007 29.657 29.700 -0.083 0.000 0.746 271 E HN 0.453 nan 8.360 nan 0.000 0.466 272 E N -0.170 119.975 120.200 -0.091 0.000 2.072 272 E HA -0.150 4.200 4.350 0.000 0.000 0.191 272 E C 2.117 178.693 176.600 -0.040 0.000 0.985 272 E CA 1.485 57.843 56.400 -0.070 0.000 0.801 272 E CB 0.110 29.767 29.700 -0.072 0.000 0.750 272 E HN 0.213 nan 8.360 nan 0.000 0.452 273 S N 0.534 116.218 115.700 -0.026 0.000 2.414 273 S HA -0.054 4.416 4.470 0.000 0.000 0.227 273 S C 2.043 176.595 174.600 -0.079 0.000 1.022 273 S CA 0.396 58.609 58.200 0.020 0.000 0.958 273 S CB -0.290 63.013 63.200 0.173 0.000 0.797 273 S HN 0.156 nan 8.310 nan 0.000 0.493 274 I N 1.905 122.332 120.570 -0.238 0.000 2.208 274 I HA -0.207 3.963 4.170 0.000 0.000 0.245 274 I C 2.903 178.964 176.117 -0.093 0.000 1.097 274 I CA 1.685 62.881 61.300 -0.174 0.000 1.363 274 I CB -0.387 37.495 38.000 -0.198 0.000 1.051 274 I HN 0.269 nan 8.210 nan 0.000 0.413 275 E N 1.707 121.845 120.200 -0.103 0.000 2.049 275 E HA -0.253 4.097 4.350 0.000 0.000 0.198 275 E C 2.044 178.559 176.600 -0.142 0.000 1.007 275 E CA 1.811 58.140 56.400 -0.118 0.000 0.809 275 E CB -0.098 29.552 29.700 -0.084 0.000 0.749 275 E HN 0.310 nan 8.360 nan 0.000 0.450 276 K N -0.201 120.152 120.400 -0.079 0.000 2.152 276 K HA -0.100 4.220 4.320 0.000 0.000 0.206 276 K C 2.286 178.835 176.600 -0.085 0.000 1.048 276 K CA 1.243 57.501 56.287 -0.048 0.000 0.933 276 K CB -0.204 32.312 32.500 0.027 0.000 0.721 276 K HN 0.175 nan 8.250 nan 0.000 0.447 277 L N 1.018 122.174 121.223 -0.112 0.000 2.093 277 L HA -0.180 4.160 4.340 0.000 0.000 0.208 277 L C 2.576 179.127 176.870 -0.532 0.000 1.085 277 L CA 1.335 56.074 54.840 -0.168 0.000 0.755 277 L CB -0.588 41.492 42.059 0.034 0.000 0.904 277 L HN 0.291 nan 8.230 nan 0.000 0.435 278 S N -0.449 114.691 115.700 -0.933 0.000 2.419 278 S HA -0.227 4.243 4.470 0.000 0.000 0.235 278 S C 1.781 176.003 174.600 -0.630 0.000 1.019 278 S CA 1.086 58.391 58.200 -1.491 0.000 0.982 278 S CB -0.288 62.348 63.200 -0.941 0.000 0.789 278 S HN 0.361 nan 8.310 nan 0.000 0.490 279 K N 0.216 120.415 120.400 -0.335 0.000 2.404 279 K HA 0.297 4.617 4.320 0.000 0.000 0.194 279 K C 1.204 177.771 176.600 -0.054 0.000 1.023 279 K CA 0.075 56.272 56.287 -0.150 0.000 1.094 279 K CB 0.208 32.648 32.500 -0.099 0.000 0.841 279 K HN 0.224 nan 8.250 nan 0.000 0.523 280 R N -1.052 119.432 120.500 -0.026 0.000 2.615 280 R HA 0.072 4.412 4.340 0.000 0.000 0.448 280 R C 0.582 177.040 176.300 0.264 0.000 1.009 280 R CA -0.017 56.163 56.100 0.134 0.000 1.111 280 R CB 0.129 30.535 30.300 0.176 0.000 1.461 280 R HN 0.156 nan 8.270 nan 0.000 0.587 281 H N 0.771 119.901 119.070 0.100 0.000 2.265 281 H HA -0.200 4.356 4.556 0.000 0.000 0.295 281 H C 1.950 177.374 175.328 0.160 0.000 1.084 281 H CA 2.370 58.531 56.048 0.187 0.000 1.261 281 H CB 0.448 30.348 29.762 0.230 0.000 1.360 281 H HN 0.055 nan 8.280 nan 0.000 0.487 282 Q N -0.636 119.272 119.800 0.179 0.000 2.112 282 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 282 Q C 2.173 178.198 176.000 0.041 0.000 0.987 282 Q CA 2.149 58.001 55.803 0.081 0.000 0.858 282 Q CB -0.783 28.026 28.738 0.119 0.000 0.905 282 Q HN 0.734 nan 8.270 nan 0.000 0.420 283 Y N -0.577 119.716 120.300 -0.012 0.000 2.224 283 Y HA -0.249 4.301 4.550 0.000 0.000 0.289 283 Y C 2.117 177.904 175.900 -0.189 0.000 1.146 283 Y CA 2.044 60.104 58.100 -0.067 0.000 1.182 283 Y CB -0.106 38.336 38.460 -0.031 0.000 0.983 283 Y HN 0.320 nan 8.280 nan 0.000 0.524 284 H N -0.775 118.202 119.070 -0.155 0.000 2.333 284 H HA -0.137 4.419 4.556 0.000 0.000 0.302 284 H C 2.245 177.072 175.328 -0.835 0.000 1.075 284 H CA 1.599 57.312 56.048 -0.558 0.000 1.348 284 H CB 0.040 29.478 29.762 -0.540 0.000 1.393 284 H HN 0.288 nan 8.280 nan 0.000 0.509 285 I N 1.189 121.480 120.570 -0.465 0.000 2.145 285 I HA -0.313 3.857 4.170 0.000 0.000 0.244 285 I C 2.523 178.529 176.117 -0.184 0.000 1.075 285 I CA 1.202 62.324 61.300 -0.296 0.000 1.332 285 I CB -1.048 36.806 38.000 -0.243 0.000 1.033 285 I HN 0.189 nan 8.210 nan 0.000 0.410 286 R N 0.108 120.481 120.500 -0.212 0.000 2.139 286 R HA -0.164 4.176 4.340 0.000 0.000 0.243 286 R C 1.928 178.123 176.300 -0.176 0.000 1.145 286 R CA 1.645 57.634 56.100 -0.185 0.000 0.976 286 R CB -0.157 30.000 30.300 -0.238 0.000 0.866 286 R HN 0.439 nan 8.270 nan 0.000 0.449 287 A N -1.356 121.319 122.820 -0.242 0.000 2.308 287 A HA 0.068 4.388 4.320 0.000 0.000 0.217 287 A C 0.936 178.647 177.584 0.210 0.000 1.216 287 A CA -0.025 51.951 52.037 -0.101 0.000 0.864 287 A CB 0.114 18.971 19.000 -0.237 0.000 0.902 287 A HN 0.374 nan 8.150 nan 0.000 0.499 288 Y N 0.399 120.664 120.300 -0.058 0.000 2.493 288 Y HA 0.216 4.766 4.550 0.000 0.000 0.275 288 Y C -0.090 175.797 175.900 -0.021 0.000 1.183 288 Y CA -0.146 57.939 58.100 -0.024 0.000 1.258 288 Y CB 0.338 38.801 38.460 0.005 0.000 1.108 288 Y HN 0.645 nan 8.280 nan 0.000 0.521 289 D N -3.211 117.265 120.400 0.127 0.000 2.722 289 D HA 0.112 4.752 4.640 0.000 0.000 0.231 289 D C -2.924 173.414 176.300 0.065 0.000 1.218 289 D CA -1.853 52.192 54.000 0.074 0.000 0.753 289 D CB 1.318 42.158 40.800 0.067 0.000 1.471 289 D HN -0.328 nan 8.370 nan 0.000 0.455 290 P HA 0.034 nan 4.420 nan 0.000 0.239 290 P C 0.155 177.485 177.300 0.051 0.000 1.184 290 P CA 0.616 63.761 63.100 0.075 0.000 0.760 290 P CB 0.196 31.956 31.700 0.101 0.000 0.884 291 K N -0.867 119.558 120.400 0.040 0.000 2.593 291 K HA 0.318 4.638 4.320 0.000 0.000 0.208 291 K C 0.927 177.538 176.600 0.018 0.000 1.051 291 K CA 0.196 56.499 56.287 0.027 0.000 1.111 291 K CB -0.194 32.321 32.500 0.026 0.000 0.849 291 K HN 0.021 nan 8.250 nan 0.000 0.479 292 G N 0.684 109.491 108.800 0.012 0.000 2.186 292 G HA2 -0.327 3.633 3.960 0.000 0.000 0.266 292 G HA3 -0.327 3.633 3.960 0.000 0.000 0.266 292 G C 0.682 175.577 174.900 -0.008 0.000 0.982 292 G CA 0.615 45.709 45.100 -0.009 0.000 0.670 292 G HN 0.597 nan 8.290 nan 0.000 0.533 293 G N -2.346 106.462 108.800 0.014 0.000 2.227 293 G HA2 0.001 3.961 3.960 0.000 0.000 0.168 293 G HA3 0.001 3.961 3.960 0.000 0.000 0.168 293 G C 0.928 175.846 174.900 0.030 0.000 1.006 293 G CA 0.495 45.606 45.100 0.020 0.000 0.684 293 G HN 0.855 nan 8.290 nan 0.000 0.489 294 L N 1.441 122.681 121.223 0.028 0.000 2.109 294 L HA 0.180 4.520 4.340 0.000 0.000 0.207 294 L C 2.340 179.232 176.870 0.037 0.000 1.086 294 L CA 2.244 57.102 54.840 0.030 0.000 0.760 294 L CB -0.508 41.566 42.059 0.024 0.000 0.910 294 L HN 0.188 nan 8.230 nan 0.000 0.437 295 D N -0.797 119.627 120.400 0.039 0.000 2.097 295 D HA -0.165 4.475 4.640 0.000 0.000 0.197 295 D C 1.904 178.234 176.300 0.051 0.000 0.984 295 D CA 0.865 54.892 54.000 0.044 0.000 0.826 295 D CB -0.143 40.684 40.800 0.046 0.000 0.973 295 D HN 0.191 nan 8.370 nan 0.000 0.460 296 N N 0.614 119.348 118.700 0.057 0.000 2.364 296 N HA -0.073 4.667 4.740 0.000 0.000 0.183 296 N C 1.561 177.111 175.510 0.066 0.000 1.022 296 N CA 0.819 53.909 53.050 0.067 0.000 0.883 296 N CB -0.090 38.445 38.487 0.081 0.000 0.965 296 N HN 0.074 nan 8.380 nan 0.000 0.438 297 A N 0.916 123.772 122.820 0.059 0.000 1.978 297 A HA -0.135 4.185 4.320 0.000 0.000 0.220 297 A C 2.182 179.805 177.584 0.065 0.000 1.170 297 A CA 1.200 53.272 52.037 0.059 0.000 0.636 297 A CB -0.347 18.684 19.000 0.051 0.000 0.810 297 A HN 0.316 nan 8.150 nan 0.000 0.448 298 R N -1.456 119.082 120.500 0.063 0.000 2.236 298 R HA 0.023 4.363 4.340 0.000 0.000 0.208 298 R C 2.330 178.676 176.300 0.076 0.000 1.036 298 R CA 1.141 57.282 56.100 0.069 0.000 1.001 298 R CB -0.114 30.222 30.300 0.060 0.000 0.896 298 R HN 0.612 nan 8.270 nan 0.000 0.464 299 R N 0.650 121.194 120.500 0.073 0.000 2.103 299 R HA 0.117 4.457 4.340 0.000 0.000 0.212 299 R C 0.244 176.597 176.300 0.088 0.000 1.107 299 R CA 0.311 56.458 56.100 0.078 0.000 1.025 299 R CB 0.254 30.597 30.300 0.071 0.000 0.929 299 R HN 0.043 nan 8.270 nan 0.000 0.456 300 L N 2.907 124.178 121.223 0.080 0.000 2.404 300 L HA 0.173 4.513 4.340 0.000 0.000 0.277 300 L C 0.346 177.239 176.870 0.040 0.000 1.184 300 L CA -0.127 54.754 54.840 0.069 0.000 1.013 300 L CB 1.203 43.310 42.059 0.081 0.000 1.318 300 L HN 0.380 nan 8.230 nan 0.000 0.435 301 T N -3.284 111.283 114.554 0.021 0.000 3.043 301 T HA 0.327 4.677 4.350 0.000 0.000 0.272 301 T C 1.277 175.791 174.700 -0.310 0.000 0.990 301 T CA 0.301 62.371 62.100 -0.048 0.000 0.897 301 T CB 1.076 70.013 68.868 0.115 0.000 1.111 301 T HN 0.661 nan 8.240 nan 0.000 0.529 302 G N 1.877 110.539 108.800 -0.229 0.000 2.812 302 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 302 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 302 G C 0.035 174.769 174.900 -0.277 0.000 1.275 302 G CA -0.078 44.816 45.100 -0.344 0.000 0.769 302 G HN 0.599 nan 8.290 nan 0.000 0.527 303 F N 1.773 121.736 119.950 0.021 0.000 2.480 303 F HA 0.468 4.995 4.527 0.000 0.000 0.319 303 F C 1.844 177.649 175.800 0.008 0.000 1.230 303 F CA 0.507 58.462 58.000 -0.075 0.000 1.285 303 F CB -0.036 38.866 39.000 -0.163 0.000 1.208 303 F HN 0.439 nan 8.300 nan 0.000 0.579 304 H N -0.962 118.222 119.070 0.190 0.000 2.741 304 H HA -0.192 4.364 4.556 0.000 0.000 0.305 304 H C -0.049 175.313 175.328 0.057 0.000 1.169 304 H CA 0.536 56.637 56.048 0.089 0.000 1.144 304 H CB -2.206 27.610 29.762 0.089 0.000 1.397 304 H HN 0.766 nan 8.280 nan 0.000 0.409 305 E N -0.847 119.411 120.200 0.096 0.000 2.271 305 E HA -0.177 4.173 4.350 0.000 0.000 0.223 305 E C 0.106 176.749 176.600 0.073 0.000 1.223 305 E CA 1.055 57.490 56.400 0.057 0.000 0.704 305 E CB -1.123 28.601 29.700 0.040 0.000 1.194 305 E HN 0.761 nan 8.360 nan 0.000 0.375 306 T N -2.842 111.750 114.554 0.063 0.000 2.906 306 T HA 0.673 5.023 4.350 0.000 0.000 0.295 306 T C 0.307 175.006 174.700 -0.002 0.000 1.075 306 T CA -0.503 61.630 62.100 0.054 0.000 1.005 306 T CB 1.923 70.843 68.868 0.086 0.000 1.136 306 T HN 0.234 nan 8.240 nan 0.000 0.498 307 S N 1.874 117.571 115.700 -0.006 0.000 2.614 307 S HA 0.324 4.794 4.470 0.000 0.000 0.265 307 S C 0.182 174.765 174.600 -0.029 0.000 1.303 307 S CA -0.984 57.194 58.200 -0.036 0.000 1.000 307 S CB 0.211 63.387 63.200 -0.040 0.000 0.935 307 S HN 0.832 nan 8.310 nan 0.000 0.551 308 N N 0.221 118.888 118.700 -0.055 0.000 2.514 308 N HA 0.104 4.844 4.740 0.000 0.000 0.277 308 N C 0.876 176.414 175.510 0.047 0.000 1.126 308 N CA -0.269 52.757 53.050 -0.040 0.000 0.978 308 N CB 0.759 39.199 38.487 -0.078 0.000 1.106 308 N HN 0.806 nan 8.380 nan 0.000 0.461 309 I N 3.239 123.855 120.570 0.077 0.000 2.567 309 I HA -0.261 3.909 4.170 0.000 0.000 0.257 309 I C 1.109 177.382 176.117 0.261 0.000 1.184 309 I CA 0.964 62.357 61.300 0.156 0.000 1.451 309 I CB 0.097 38.158 38.000 0.101 0.000 1.089 309 I HN 0.505 nan 8.210 nan 0.000 0.441 310 N N 0.671 119.458 118.700 0.144 0.000 2.290 310 N HA -0.009 4.731 4.740 0.000 0.000 0.179 310 N C -0.209 175.313 175.510 0.020 0.000 1.016 310 N CA 0.754 53.877 53.050 0.120 0.000 0.871 310 N CB 0.034 38.553 38.487 0.052 0.000 0.987 310 N HN 0.381 nan 8.380 nan 0.000 0.431 311 D N 0.235 120.581 120.400 -0.090 0.000 2.308 311 D HA 0.123 4.763 4.640 0.000 0.000 0.242 311 D C -0.609 175.456 176.300 -0.392 0.000 1.059 311 D CA -0.510 53.369 54.000 -0.201 0.000 0.830 311 D CB 1.475 42.216 40.800 -0.098 0.000 1.161 311 D HN -0.055 nan 8.370 nan 0.000 0.494 312 F N 2.082 121.652 119.950 -0.634 0.000 2.459 312 F HA 0.268 4.795 4.527 0.000 0.000 0.346 312 F C 0.363 176.060 175.800 -0.171 0.000 1.128 312 F CA 0.309 58.057 58.000 -0.421 0.000 1.268 312 F CB 0.667 39.498 39.000 -0.282 0.000 1.161 312 F HN 0.330 nan 8.300 nan 0.000 0.583 313 S N 3.634 118.993 115.700 -0.569 0.000 2.565 313 S HA 0.901 5.371 4.470 0.000 0.000 0.269 313 S C -1.243 173.123 174.600 -0.390 0.000 1.153 313 S CA -0.582 57.468 58.200 -0.250 0.000 0.835 313 S CB 1.275 64.387 63.200 -0.147 0.000 1.122 313 S HN 1.165 nan 8.310 nan 0.000 0.462 314 A N 0.089 122.845 122.820 -0.107 0.000 2.566 314 A HA 1.068 5.388 4.320 0.000 0.000 0.292 314 A C -0.076 177.490 177.584 -0.029 0.000 1.112 314 A CA -0.482 51.516 52.037 -0.065 0.000 0.707 314 A CB 1.373 20.401 19.000 0.047 0.000 1.302 314 A HN 2.266 nan 8.150 nan 0.000 0.409 315 G N -0.907 107.879 108.800 -0.024 0.000 2.556 315 G HA2 0.575 4.535 3.960 0.000 0.000 0.294 315 G HA3 0.575 4.535 3.960 0.000 0.000 0.294 315 G C -1.405 173.488 174.900 -0.012 0.000 1.516 315 G CA -0.358 44.731 45.100 -0.018 0.000 0.824 315 G HN 1.211 nan 8.290 nan 0.000 0.535 316 V N 1.483 121.390 119.914 -0.011 0.000 2.508 316 V HA 0.439 4.559 4.120 0.000 0.000 0.281 316 V C 1.473 177.563 176.094 -0.008 0.000 1.041 316 V CA 0.804 63.098 62.300 -0.010 0.000 1.016 316 V CB 0.651 32.466 31.823 -0.013 0.000 0.984 316 V HN 2.476 nan 8.190 nan 0.000 0.478 317 A N 4.085 126.903 122.820 -0.003 0.000 2.596 317 A HA -0.220 4.100 4.320 0.000 0.000 0.300 317 A C 0.563 178.144 177.584 -0.004 0.000 1.495 317 A CA 1.076 53.114 52.037 0.002 0.000 0.769 317 A CB -1.618 17.384 19.000 0.005 0.000 1.047 317 A HN 0.920 nan 8.150 nan 0.000 0.436 318 N N -0.052 118.642 118.700 -0.011 0.000 2.546 318 N HA 0.337 5.077 4.740 0.000 0.000 0.238 318 N C 1.184 176.678 175.510 -0.026 0.000 0.984 318 N CA -0.818 52.219 53.050 -0.021 0.000 0.935 318 N CB 0.471 38.940 38.487 -0.030 0.000 1.122 318 N HN 0.334 nan 8.380 nan 0.000 0.510 319 R N 2.031 122.520 120.500 -0.019 0.000 2.120 319 R HA -0.005 4.335 4.340 0.000 0.000 0.234 319 R C 1.291 177.577 176.300 -0.024 0.000 1.123 319 R CA 1.031 57.121 56.100 -0.016 0.000 0.975 319 R CB -0.459 29.837 30.300 -0.007 0.000 0.866 319 R HN 0.560 nan 8.270 nan 0.000 0.446 320 G N -0.098 108.683 108.800 -0.031 0.000 3.088 320 G HA2 0.275 4.235 3.960 0.000 0.000 0.212 320 G HA3 0.275 4.235 3.960 0.000 0.000 0.212 320 G C 0.224 175.088 174.900 -0.061 0.000 1.173 320 G CA 0.304 45.382 45.100 -0.038 0.000 0.779 320 G HN 0.336 nan 8.290 nan 0.000 0.540 321 A N -0.470 122.305 122.820 -0.075 0.000 2.294 321 A HA 0.681 5.001 4.320 0.000 0.000 0.330 321 A C 1.498 178.994 177.584 -0.146 0.000 1.133 321 A CA 0.005 51.972 52.037 -0.116 0.000 0.836 321 A CB 1.074 20.007 19.000 -0.112 0.000 1.190 321 A HN 0.079 nan 8.150 nan 0.000 0.492 322 S N -0.199 115.354 115.700 -0.244 0.000 2.382 322 S HA -0.005 4.465 4.470 0.000 0.000 0.228 322 S C 0.635 175.121 174.600 -0.190 0.000 1.027 322 S CA 1.090 59.135 58.200 -0.260 0.000 0.991 322 S CB -0.250 62.619 63.200 -0.552 0.000 0.823 322 S HN 0.538 nan 8.310 nan 0.000 0.469 323 I N 0.732 121.172 120.570 -0.217 0.000 2.545 323 I HA 0.458 4.628 4.170 0.000 0.000 0.292 323 I C -0.113 176.005 176.117 0.002 0.000 1.040 323 I CA -0.530 60.761 61.300 -0.015 0.000 1.068 323 I CB 1.867 39.902 38.000 0.059 0.000 1.251 323 I HN 0.041 nan 8.210 nan 0.000 0.424 324 R N 5.858 126.402 120.500 0.073 0.000 2.534 324 R HA 0.681 5.021 4.340 0.000 0.000 0.301 324 R C -1.417 174.947 176.300 0.107 0.000 0.961 324 R CA -0.597 55.533 56.100 0.049 0.000 0.871 324 R CB 1.656 31.963 30.300 0.011 0.000 1.170 324 R HN 0.568 nan 8.270 nan 0.000 0.446 325 I N 6.663 127.267 120.570 0.056 0.000 2.304 325 I HA 0.298 4.468 4.170 0.000 0.000 0.291 325 I C -1.994 174.110 176.117 -0.022 0.000 1.018 325 I CA -2.513 58.802 61.300 0.024 0.000 1.260 325 I CB 1.662 39.663 38.000 0.002 0.000 1.390 325 I HN 0.413 nan 8.210 nan 0.000 0.475 326 P HA 0.025 nan 4.420 nan 0.000 0.264 326 P C 0.636 177.908 177.300 -0.047 0.000 1.183 326 P CA -0.088 62.979 63.100 -0.056 0.000 0.763 326 P CB 0.634 32.253 31.700 -0.135 0.000 0.807 327 R N 2.242 122.736 120.500 -0.011 0.000 2.112 327 R HA -0.202 4.138 4.340 0.000 0.000 0.242 327 R C 1.918 178.209 176.300 -0.015 0.000 1.137 327 R CA 2.706 58.802 56.100 -0.008 0.000 0.944 327 R CB -0.988 29.316 30.300 0.006 0.000 0.857 327 R HN 0.624 nan 8.270 nan 0.000 0.435 328 T N -1.934 112.615 114.554 -0.008 0.000 3.035 328 T HA -0.005 4.345 4.350 0.000 0.000 0.268 328 T C 1.815 176.497 174.700 -0.030 0.000 1.109 328 T CA 1.016 63.112 62.100 -0.005 0.000 1.119 328 T CB 0.000 68.880 68.868 0.020 0.000 0.900 328 T HN 0.072 nan 8.240 nan 0.000 0.503 329 V N 1.498 121.363 119.914 -0.081 0.000 2.453 329 V HA 0.091 4.211 4.120 0.000 0.000 0.247 329 V C 3.046 179.102 176.094 -0.064 0.000 1.048 329 V CA 1.676 63.906 62.300 -0.117 0.000 1.049 329 V CB -1.278 30.388 31.823 -0.262 0.000 0.672 329 V HN 0.670 nan 8.190 nan 0.000 0.457 330 G N -0.641 108.129 108.800 -0.051 0.000 2.421 330 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 330 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 330 G C 1.443 176.331 174.900 -0.019 0.000 1.171 330 G CA 0.653 45.735 45.100 -0.030 0.000 0.775 330 G HN 0.468 nan 8.290 nan 0.000 0.543 331 Q N 0.698 120.490 119.800 -0.015 0.000 1.985 331 Q HA -0.136 4.204 4.340 0.000 0.000 0.207 331 Q C 2.175 178.173 176.000 -0.004 0.000 0.996 331 Q CA 1.657 57.457 55.803 -0.006 0.000 0.851 331 Q CB -0.507 28.231 28.738 -0.000 0.000 0.921 331 Q HN 0.643 nan 8.270 nan 0.000 0.418 332 E N 0.472 120.669 120.200 -0.004 0.000 2.489 332 E HA 0.030 4.380 4.350 0.000 0.000 0.193 332 E C -0.242 176.358 176.600 -0.000 0.000 1.057 332 E CA -0.193 56.207 56.400 0.001 0.000 0.866 332 E CB 0.138 29.843 29.700 0.007 0.000 0.916 332 E HN 0.244 nan 8.360 nan 0.000 0.500 333 K N 0.661 121.058 120.400 -0.006 0.000 3.088 333 K HA -0.259 4.061 4.320 0.000 0.000 0.273 333 K C -0.442 176.161 176.600 0.005 0.000 1.111 333 K CA 1.136 57.421 56.287 -0.003 0.000 0.803 333 K CB -1.870 30.630 32.500 0.001 0.000 1.226 333 K HN 0.289 nan 8.250 nan 0.000 0.485 334 K N -2.236 118.163 120.400 -0.002 0.000 2.579 334 K HA 0.733 5.053 4.320 0.000 0.000 0.284 334 K C 0.285 176.879 176.600 -0.010 0.000 0.990 334 K CA -0.687 55.601 56.287 0.002 0.000 0.880 334 K CB 2.281 34.783 32.500 0.004 0.000 1.488 334 K HN 0.063 nan 8.250 nan 0.000 0.425 335 G N 0.046 108.848 108.800 0.003 0.000 2.013 335 G HA2 0.088 4.048 3.960 0.000 0.000 0.076 335 G HA3 0.088 4.048 3.960 0.000 0.000 0.076 335 G C -1.780 173.182 174.900 0.103 0.000 1.053 335 G CA 0.005 45.129 45.100 0.040 0.000 1.230 335 G HN 1.206 nan 8.290 nan 0.000 0.431 336 Y N -0.541 119.793 120.300 0.056 0.000 2.670 336 Y HA 0.806 5.356 4.550 0.000 0.000 0.334 336 Y C -0.730 175.271 175.900 0.168 0.000 1.185 336 Y CA -1.786 56.343 58.100 0.047 0.000 1.053 336 Y CB 0.685 39.144 38.460 -0.001 0.000 1.298 336 Y HN 1.257 nan 8.280 nan 0.000 0.459 337 F N -0.655 119.405 119.950 0.184 0.000 2.598 337 F HA 0.777 5.304 4.527 0.000 0.000 0.327 337 F C -0.780 175.230 175.800 0.350 0.000 1.057 337 F CA -1.248 56.842 58.000 0.150 0.000 0.957 337 F CB 2.149 41.215 39.000 0.112 0.000 1.278 337 F HN 0.700 nan 8.300 nan 0.000 0.484 338 E N 1.391 121.781 120.200 0.318 0.000 2.129 338 E HA 0.127 4.477 4.350 0.000 0.000 0.268 338 E C -1.696 175.021 176.600 0.195 0.000 0.900 338 E CA -0.740 55.777 56.400 0.194 0.000 0.755 338 E CB 1.066 30.870 29.700 0.173 0.000 1.117 338 E HN 0.678 nan 8.360 nan 0.000 0.410 339 D N 4.134 124.624 120.400 0.150 0.000 2.365 339 D HA 0.096 4.736 4.640 0.000 0.000 0.237 339 D C 0.234 176.558 176.300 0.040 0.000 1.190 339 D CA -0.115 53.992 54.000 0.179 0.000 0.867 339 D CB 0.583 41.537 40.800 0.256 0.000 1.050 339 D HN 0.464 nan 8.370 nan 0.000 0.491 340 R N 2.885 123.357 120.500 -0.047 0.000 2.335 340 R HA 0.181 4.521 4.340 0.000 0.000 0.223 340 R C 1.451 177.776 176.300 0.042 0.000 0.940 340 R CA -0.004 55.970 56.100 -0.210 0.000 1.086 340 R CB 0.624 30.683 30.300 -0.402 0.000 1.073 340 R HN 0.244 nan 8.270 nan 0.000 0.504 341 R N 0.609 121.191 120.500 0.135 0.000 2.112 341 R HA 0.074 4.414 4.340 0.000 0.000 0.216 341 R C -1.709 174.724 176.300 0.221 0.000 1.080 341 R CA -0.038 56.212 56.100 0.250 0.000 0.996 341 R CB -0.767 29.796 30.300 0.438 0.000 0.902 341 R HN 0.115 nan 8.270 nan 0.000 0.449 342 P HA -0.016 nan 4.420 nan 0.000 0.268 342 P C -0.391 176.877 177.300 -0.055 0.000 1.204 342 P CA 0.344 63.308 63.100 -0.226 0.000 0.768 342 P CB 1.218 32.564 31.700 -0.590 0.000 0.842 343 S N 2.547 118.237 115.700 -0.015 0.000 2.585 343 S HA 0.294 4.764 4.470 0.000 0.000 0.273 343 S C 1.621 176.172 174.600 -0.081 0.000 1.339 343 S CA 0.033 58.228 58.200 -0.008 0.000 1.028 343 S CB 0.075 63.291 63.200 0.027 0.000 0.906 343 S HN 0.446 nan 8.310 nan 0.000 0.528 344 A N 3.412 126.193 122.820 -0.064 0.000 2.084 344 A HA -0.130 4.190 4.320 0.000 0.000 0.221 344 A C 1.594 179.081 177.584 -0.162 0.000 1.161 344 A CA 1.809 53.778 52.037 -0.113 0.000 0.653 344 A CB -0.742 18.252 19.000 -0.010 0.000 0.802 344 A HN 0.958 nan 8.150 nan 0.000 0.457 345 N N -0.203 118.456 118.700 -0.068 0.000 2.238 345 N HA 0.049 4.789 4.740 0.000 0.000 0.222 345 N C 0.400 175.858 175.510 -0.087 0.000 1.133 345 N CA 0.329 53.351 53.050 -0.046 0.000 0.854 345 N CB -1.652 36.892 38.487 0.096 0.000 1.041 345 N HN 0.532 nan 8.380 nan 0.000 0.510 346 C N -0.379 118.833 119.300 -0.147 0.000 2.705 346 C HA 0.389 4.849 4.460 0.000 0.000 0.382 346 C C 0.574 175.451 174.990 -0.188 0.000 1.322 346 C CA -1.252 57.694 59.018 -0.119 0.000 2.290 346 C CB 0.230 27.872 27.740 -0.163 0.000 2.650 346 C HN 0.372 nan 8.230 nan 0.000 0.695 347 D N 2.697 123.076 120.400 -0.035 0.000 2.280 347 D HA 0.302 4.942 4.640 0.000 0.000 0.243 347 D C -1.104 175.126 176.300 -0.115 0.000 1.129 347 D CA -2.125 51.906 54.000 0.051 0.000 0.848 347 D CB 1.519 42.534 40.800 0.358 0.000 1.107 347 D HN 0.431 nan 8.370 nan 0.000 0.471 348 P HA -0.125 nan 4.420 nan 0.000 0.218 348 P C 1.629 178.810 177.300 -0.198 0.000 1.149 348 P CA 0.896 63.754 63.100 -0.404 0.000 0.817 348 P CB 0.019 31.354 31.700 -0.609 0.000 0.785 349 F N 0.749 120.761 119.950 0.103 0.000 2.095 349 F HA -0.185 4.342 4.527 0.000 0.000 0.298 349 F C 2.946 178.775 175.800 0.049 0.000 1.104 349 F CA 1.392 59.454 58.000 0.104 0.000 1.232 349 F CB -1.003 38.124 39.000 0.212 0.000 0.987 349 F HN 0.007 nan 8.300 nan 0.000 0.475 350 S N 0.036 115.893 115.700 0.262 0.000 2.383 350 S HA -0.131 4.339 4.470 0.000 0.000 0.227 350 S C 2.034 176.702 174.600 0.114 0.000 1.026 350 S CA 1.261 59.559 58.200 0.162 0.000 0.981 350 S CB -0.508 62.779 63.200 0.144 0.000 0.818 350 S HN 0.105 nan 8.310 nan 0.000 0.472 351 V N 2.005 121.941 119.914 0.036 0.000 2.307 351 V HA -0.124 3.996 4.120 0.000 0.000 0.245 351 V C 2.967 179.032 176.094 -0.049 0.000 1.045 351 V CA 2.138 64.434 62.300 -0.007 0.000 1.024 351 V CB -1.518 30.133 31.823 -0.286 0.000 0.651 351 V HN 0.831 nan 8.190 nan 0.000 0.449 352 T N -1.466 112.947 114.554 -0.235 0.000 2.708 352 T HA -0.270 4.080 4.350 0.000 0.000 0.266 352 T C 1.771 176.412 174.700 -0.098 0.000 1.037 352 T CA 1.752 63.567 62.100 -0.476 0.000 1.146 352 T CB -0.424 67.894 68.868 -0.916 0.000 0.865 352 T HN 0.573 nan 8.240 nan 0.000 0.435 353 E N 1.724 121.943 120.200 0.031 0.000 2.049 353 E HA -0.178 4.172 4.350 0.000 0.000 0.198 353 E C 2.522 179.213 176.600 0.151 0.000 1.007 353 E CA 1.240 57.707 56.400 0.113 0.000 0.809 353 E CB -0.540 29.237 29.700 0.128 0.000 0.749 353 E HN 0.617 nan 8.360 nan 0.000 0.450 354 A N 0.984 123.899 122.820 0.157 0.000 1.948 354 A HA -0.194 4.126 4.320 0.000 0.000 0.220 354 A C 2.228 179.991 177.584 0.299 0.000 1.177 354 A CA 1.370 53.512 52.037 0.175 0.000 0.636 354 A CB -0.686 18.316 19.000 0.003 0.000 0.815 354 A HN 0.337 nan 8.150 nan 0.000 0.449 355 L N -0.559 120.848 121.223 0.306 0.000 2.027 355 L HA -0.174 4.166 4.340 0.000 0.000 0.206 355 L C 2.462 179.456 176.870 0.205 0.000 1.074 355 L CA 0.778 55.787 54.840 0.282 0.000 0.745 355 L CB -0.476 41.566 42.059 -0.029 0.000 0.898 355 L HN 0.307 nan 8.230 nan 0.000 0.433 356 I N 0.035 120.703 120.570 0.163 0.000 2.099 356 I HA -0.305 3.865 4.170 0.000 0.000 0.239 356 I C 2.708 178.958 176.117 0.222 0.000 1.066 356 I CA 1.570 63.004 61.300 0.222 0.000 1.324 356 I CB -1.224 36.903 38.000 0.211 0.000 1.037 356 I HN 0.271 nan 8.210 nan 0.000 0.401 357 R N -0.091 120.531 120.500 0.204 0.000 2.112 357 R HA -0.192 4.148 4.340 0.000 0.000 0.242 357 R C 2.281 178.698 176.300 0.195 0.000 1.137 357 R CA 2.332 58.549 56.100 0.194 0.000 0.944 357 R CB -0.673 29.741 30.300 0.190 0.000 0.857 357 R HN 0.385 nan 8.270 nan 0.000 0.435 358 T N -0.430 114.267 114.554 0.240 0.000 2.812 358 T HA -0.087 4.263 4.350 0.000 0.000 0.264 358 T C 1.897 176.732 174.700 0.227 0.000 1.042 358 T CA 1.106 63.348 62.100 0.237 0.000 1.140 358 T CB -0.048 69.059 68.868 0.397 0.000 0.870 358 T HN 0.369 nan 8.240 nan 0.000 0.445 359 C N 0.116 119.592 119.300 0.294 0.000 2.590 359 C HA 0.361 4.821 4.460 0.000 0.000 0.272 359 C C 2.081 177.232 174.990 0.269 0.000 1.338 359 C CA -0.039 59.169 59.018 0.317 0.000 1.746 359 C CB -0.649 27.407 27.740 0.526 0.000 2.020 359 C HN 0.366 nan 8.230 nan 0.000 0.531 360 L N -0.981 120.392 121.223 0.249 0.000 2.730 360 L HA 0.344 4.684 4.340 0.000 0.000 0.236 360 L C 1.420 178.372 176.870 0.137 0.000 1.061 360 L CA 1.233 56.190 54.840 0.195 0.000 0.898 360 L CB -0.221 41.970 42.059 0.221 0.000 1.270 360 L HN 0.144 nan 8.230 nan 0.000 0.500 361 L N -0.552 120.755 121.223 0.140 0.000 2.741 361 L HA 0.236 4.576 4.340 0.000 0.000 0.237 361 L C 0.045 176.982 176.870 0.111 0.000 1.178 361 L CA -0.121 54.791 54.840 0.119 0.000 0.973 361 L CB -0.630 41.511 42.059 0.137 0.000 1.255 361 L HN 0.305 nan 8.230 nan 0.000 0.498 362 N N 0.956 119.722 118.700 0.111 0.000 2.693 362 N HA -0.222 4.518 4.740 0.000 0.000 0.250 362 N C -0.214 175.352 175.510 0.092 0.000 1.033 362 N CA 0.482 53.585 53.050 0.088 0.000 0.747 362 N CB -0.854 37.666 38.487 0.055 0.000 0.964 362 N HN 0.565 nan 8.380 nan 0.000 0.540 363 E N 0.205 120.491 120.200 0.144 0.000 2.404 363 E HA 0.256 4.606 4.350 0.000 0.000 0.261 363 E C 0.709 177.397 176.600 0.147 0.000 1.074 363 E CA 0.468 57.017 56.400 0.248 0.000 0.917 363 E CB 0.718 30.626 29.700 0.346 0.000 0.965 363 E HN 0.362 nan 8.360 nan 0.000 0.433 364 T N -1.664 113.009 114.554 0.199 0.000 2.778 364 T HA 0.750 5.100 4.350 0.000 0.000 0.293 364 T C 0.299 174.976 174.700 -0.037 0.000 1.144 364 T CA -0.442 61.680 62.100 0.036 0.000 1.010 364 T CB 1.793 70.689 68.868 0.046 0.000 1.325 364 T HN 0.834 nan 8.240 nan 0.000 0.515 365 G N 0.153 108.909 108.800 -0.074 0.000 2.549 365 G HA2 0.030 3.990 3.960 0.000 0.000 0.404 365 G HA3 0.030 3.990 3.960 0.000 0.000 0.404 365 G C -0.834 174.004 174.900 -0.103 0.000 1.292 365 G CA 0.050 45.084 45.100 -0.110 0.000 0.935 365 G HN 0.751 nan 8.290 nan 0.000 0.512 366 D N 0.757 121.119 120.400 -0.063 0.000 2.395 366 D HA 0.330 4.970 4.640 0.000 0.000 0.213 366 D C 0.625 176.991 176.300 0.111 0.000 1.110 366 D CA 0.742 54.775 54.000 0.055 0.000 0.835 366 D CB 1.020 41.843 40.800 0.039 0.000 0.965 366 D HN 0.529 nan 8.370 nan 0.000 0.505 367 E N 0.623 120.819 120.200 -0.005 0.000 2.352 367 E HA 0.271 4.621 4.350 0.000 0.000 0.280 367 E C -2.583 173.985 176.600 -0.053 0.000 0.930 367 E CA -1.898 54.528 56.400 0.044 0.000 0.765 367 E CB 2.561 32.243 29.700 -0.030 0.000 1.219 367 E HN -0.210 nan 8.360 nan 0.000 0.434 368 P HA 0.055 nan 4.420 nan 0.000 0.267 368 P C -0.661 176.667 177.300 0.047 0.000 1.209 368 P CA 0.135 63.306 63.100 0.119 0.000 0.763 368 P CB 0.094 31.926 31.700 0.219 0.000 0.816 369 F N 1.761 121.755 119.950 0.073 0.000 2.602 369 F HA 0.018 4.545 4.527 0.000 0.000 0.367 369 F C 1.680 177.481 175.800 0.001 0.000 1.126 369 F CA 0.833 58.804 58.000 -0.048 0.000 1.321 369 F CB 0.251 39.123 39.000 -0.214 0.000 1.094 369 F HN 0.307 nan 8.300 nan 0.000 0.594 370 Q N 1.804 121.675 119.800 0.119 0.000 2.205 370 Q HA 0.471 4.811 4.340 0.000 0.000 0.249 370 Q C -1.112 174.879 176.000 -0.015 0.000 0.948 370 Q CA -0.491 55.401 55.803 0.148 0.000 0.895 370 Q CB 1.737 30.541 28.738 0.110 0.000 1.249 370 Q HN 0.601 nan 8.270 nan 0.000 0.458 371 Y N -0.872 119.483 120.300 0.092 0.000 3.323 371 Y HA 0.463 5.013 4.550 0.000 0.000 0.285 371 Y C -0.262 175.663 175.900 0.043 0.000 1.897 371 Y CA -0.920 57.217 58.100 0.062 0.000 0.959 371 Y CB 0.817 39.308 38.460 0.052 0.000 1.453 371 Y HN 0.289 nan 8.280 nan 0.000 0.602 372 K N 0.000 120.550 120.400 0.249 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.365 56.287 0.130 0.000 0.838 372 K CB 0.000 32.556 32.500 0.094 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543