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 3n43_1_B DATA FIRST_RESID 7 DATA SEQUENCE NVYKATRPYL AHcPDcGEGH ScHSPVALER IRNEATDGTL KIQVSLQIGI DATA SEQUENCE KTDDSHDWTK LRYMDNHMPA DAERAGLFVR TSAPcTITGT MGHFILARcP DATA SEQUENCE KGETLTVGFT DSRKISHScT HPFHHDPPVI GREKFHSRPQ HGKELPcSTY DATA SEQUENCE VQSTAATTEE IEVHMPPDTP DRTLMSQQSG NVKITVNGQT VRYKcNcGGS DATA SEQUENCE NEGLTTTDKV INNcKVDQcH AAVTNHKKWQ YNSPLVPRNA ELGDRKGKIH DATA SEQUENCE IPFPLANVTc RVPKARNPTV TYGKNQVIML LYPDHPTLLS YRNMGEEPNY DATA SEQUENCE QEEWVMHKKE VVLTVPTEGL EVTWGNNEPY KYWPQL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.574 175.510 0.107 0.000 1.280 7 N CA 0.000 53.158 53.050 0.179 0.000 0.885 7 N CB 0.000 38.620 38.487 0.222 0.000 1.341 8 V N 3.575 123.516 119.914 0.046 0.000 3.354 8 V HA 0.147 4.627 4.120 0.601 0.000 0.258 8 V C 0.597 176.600 176.094 -0.151 0.000 1.159 8 V CA 1.019 63.263 62.300 -0.094 0.000 1.125 8 V CB -0.483 31.224 31.823 -0.193 0.000 0.774 8 V HN 0.728 nan 8.190 nan 0.000 0.464 9 Y N 1.194 121.552 120.300 0.096 0.000 2.578 9 Y HA 0.005 4.915 4.550 0.601 0.000 0.297 9 Y C 2.297 178.217 175.900 0.033 0.000 1.176 9 Y CA 0.977 59.105 58.100 0.046 0.000 1.315 9 Y CB -0.298 38.133 38.460 -0.049 0.000 1.031 9 Y HN 0.382 nan 8.280 nan 0.000 0.524 10 K N -0.437 120.041 120.400 0.129 0.000 2.155 10 K HA 0.026 4.707 4.320 0.601 0.000 0.203 10 K C 1.967 178.599 176.600 0.054 0.000 1.052 10 K CA 1.250 57.583 56.287 0.076 0.000 0.948 10 K CB -0.295 32.235 32.500 0.050 0.000 0.728 10 K HN 0.195 nan 8.250 nan 0.000 0.448 11 A N 2.046 124.900 122.820 0.057 0.000 1.911 11 A HA 0.021 4.702 4.320 0.601 0.000 0.212 11 A C 1.400 179.082 177.584 0.163 0.000 1.189 11 A CA 0.919 52.978 52.037 0.036 0.000 0.639 11 A CB -0.669 18.302 19.000 -0.048 0.000 0.839 11 A HN 0.559 nan 8.150 nan 0.000 0.449 12 T N -0.325 114.367 114.554 0.231 0.000 2.868 12 T HA 0.511 5.221 4.350 0.601 0.000 0.292 12 T C -0.099 174.734 174.700 0.222 0.000 1.028 12 T CA -0.401 61.865 62.100 0.276 0.000 1.059 12 T CB 0.744 69.785 68.868 0.289 0.000 0.991 12 T HN 0.698 nan 8.240 nan 0.000 0.531 13 R N 0.358 120.995 120.500 0.228 0.000 2.698 13 R HA 0.668 5.368 4.340 0.601 0.000 0.275 13 R C -3.229 173.202 176.300 0.219 0.000 1.001 13 R CA -2.264 53.934 56.100 0.164 0.000 0.896 13 R CB 1.062 31.428 30.300 0.110 0.000 1.218 13 R HN 0.362 nan 8.270 nan 0.000 0.462 14 P HA 0.101 nan 4.420 nan 0.000 0.274 14 P C -1.467 175.928 177.300 0.157 0.000 1.231 14 P CA -0.074 63.078 63.100 0.087 0.000 0.790 14 P CB 0.326 31.980 31.700 -0.077 0.000 0.951 15 Y N -0.532 119.795 120.300 0.044 0.000 2.634 15 Y HA 0.717 5.627 4.550 0.601 0.000 0.340 15 Y C -1.249 174.671 175.900 0.033 0.000 1.058 15 Y CA -1.735 56.379 58.100 0.023 0.000 1.081 15 Y CB 0.765 39.240 38.460 0.025 0.000 1.295 15 Y HN 0.071 nan 8.280 nan 0.000 0.487 16 L N 2.426 123.765 121.223 0.193 0.000 2.282 16 L HA 0.886 5.586 4.340 0.601 0.000 0.288 16 L C -0.162 176.863 176.870 0.258 0.000 1.033 16 L CA -0.700 54.227 54.840 0.145 0.000 0.807 16 L CB 1.422 43.552 42.059 0.118 0.000 1.209 16 L HN 0.958 nan 8.230 nan 0.000 0.423 17 A N 1.348 124.298 122.820 0.217 0.000 2.532 17 A HA 0.544 5.224 4.320 0.601 0.000 0.290 17 A C -1.337 176.389 177.584 0.237 0.000 1.143 17 A CA -0.650 51.552 52.037 0.275 0.000 0.728 17 A CB 1.081 20.267 19.000 0.310 0.000 1.317 17 A HN 0.763 nan 8.150 nan 0.000 0.414 18 H N -0.567 118.601 119.070 0.162 0.000 2.848 18 H HA 0.411 5.327 4.556 0.601 0.000 0.341 18 H C -0.472 174.913 175.328 0.096 0.000 1.060 18 H CA 0.498 56.600 56.048 0.090 0.000 1.444 18 H CB 0.699 30.506 29.762 0.074 0.000 1.446 18 H HN 0.769 nan 8.280 nan 0.000 0.583 19 c N 9.118 127.357 118.600 -0.603 0.000 2.446 19 c HA 0.369 5.299 4.570 0.601 0.000 0.329 19 c C -1.714 172.049 174.090 -0.545 0.000 1.166 19 c CA -1.578 54.474 56.329 -0.462 0.000 1.341 19 c CB 1.223 43.658 42.510 -0.124 0.000 1.970 19 c HN 0.866 nan 8.230 nan 0.000 0.452 20 P HA 0.049 nan 4.420 nan 0.000 0.223 20 P C -0.156 177.081 177.300 -0.105 0.000 1.151 20 P CA 1.392 64.370 63.100 -0.205 0.000 0.787 20 P CB 0.255 31.832 31.700 -0.205 0.000 0.788 21 D N -1.102 119.237 120.400 -0.100 0.000 2.386 21 D HA 0.156 5.156 4.640 0.601 0.000 0.247 21 D C 0.099 176.396 176.300 -0.005 0.000 1.336 21 D CA -0.488 53.488 54.000 -0.039 0.000 0.976 21 D CB 0.224 41.001 40.800 -0.039 0.000 1.257 21 D HN -0.153 nan 8.370 nan 0.000 0.570 22 c N 2.347 120.959 118.600 0.020 0.000 2.673 22 c HA 0.712 5.642 4.570 0.601 0.000 0.264 22 c C 1.131 175.247 174.090 0.044 0.000 1.304 22 c CA 0.472 56.823 56.329 0.037 0.000 1.727 22 c CB -0.783 41.756 42.510 0.048 0.000 1.932 22 c HN 0.761 nan 8.230 nan 0.000 0.563 23 G N 0.286 109.119 108.800 0.055 0.000 2.249 23 G HA2 0.338 4.659 3.960 0.601 0.000 0.252 23 G HA3 0.338 4.659 3.960 0.601 0.000 0.252 23 G C -0.223 174.737 174.900 0.100 0.000 1.697 23 G CA -0.426 44.709 45.100 0.059 0.000 0.916 23 G HN 0.014 nan 8.290 nan 0.000 0.725 24 E N -0.582 119.655 120.200 0.061 0.000 2.971 24 E HA -0.251 4.459 4.350 0.601 0.000 0.278 24 E C 1.427 177.953 176.600 -0.123 0.000 1.009 24 E CA 2.147 58.575 56.400 0.048 0.000 0.862 24 E CB -1.468 28.330 29.700 0.162 0.000 1.436 24 E HN 2.785 nan 8.360 nan 0.000 0.434 25 G N 0.649 109.372 108.800 -0.128 0.000 2.160 25 G HA2 -0.298 4.022 3.960 0.601 0.000 0.244 25 G HA3 -0.298 4.022 3.960 0.601 0.000 0.244 25 G C -0.101 174.593 174.900 -0.344 0.000 1.022 25 G CA 0.579 45.547 45.100 -0.219 0.000 0.741 25 G HN 0.439 nan 8.290 nan 0.000 0.508 26 H N -0.123 118.945 119.070 -0.004 0.000 2.469 26 H HA 0.584 5.500 4.556 0.601 0.000 0.342 26 H C 0.064 175.388 175.328 -0.007 0.000 1.115 26 H CA 0.012 56.059 56.048 -0.002 0.000 1.204 26 H CB 1.883 31.645 29.762 0.000 0.000 1.492 26 H HN 0.188 nan 8.280 nan 0.000 0.499 27 S N 1.745 117.513 115.700 0.113 0.000 2.565 27 S HA 0.415 5.246 4.470 0.601 0.000 0.276 27 S C 0.252 174.869 174.600 0.029 0.000 1.326 27 S CA -0.425 57.812 58.200 0.062 0.000 1.045 27 S CB -0.207 63.061 63.200 0.112 0.000 0.918 27 S HN 0.794 nan 8.310 nan 0.000 0.505 28 c N 3.504 122.090 118.600 -0.024 0.000 3.318 28 c HA 0.603 5.534 4.570 0.601 0.000 0.322 28 c C -1.052 172.968 174.090 -0.117 0.000 1.398 28 c CA -1.004 55.283 56.329 -0.069 0.000 1.339 28 c CB -0.010 42.520 42.510 0.033 0.000 1.668 28 c HN 0.985 nan 8.230 nan 0.000 0.462 29 H N 1.500 120.640 119.070 0.115 0.000 3.014 29 H HA 0.486 5.403 4.556 0.601 0.000 0.266 29 H C 0.608 175.991 175.328 0.092 0.000 1.455 29 H CA 0.563 56.679 56.048 0.112 0.000 1.402 29 H CB 0.487 30.313 29.762 0.106 0.000 1.626 29 H HN 0.747 nan 8.280 nan 0.000 0.520 30 S N 3.284 119.067 115.700 0.137 0.000 2.545 30 S HA 0.101 4.931 4.470 0.601 0.000 0.275 30 S C -1.400 173.242 174.600 0.070 0.000 1.299 30 S CA -1.480 56.781 58.200 0.101 0.000 1.048 30 S CB 0.703 63.937 63.200 0.057 0.000 0.938 30 S HN 0.466 nan 8.310 nan 0.000 0.496 31 P HA 0.123 nan 4.420 nan 0.000 0.249 31 P C 0.403 177.671 177.300 -0.053 0.000 1.229 31 P CA 0.254 63.378 63.100 0.040 0.000 0.788 31 P CB 0.232 32.026 31.700 0.156 0.000 1.072 32 V N -0.743 119.168 119.914 -0.006 0.000 2.988 32 V HA 0.531 5.012 4.120 0.601 0.000 0.356 32 V C 0.314 176.341 176.094 -0.110 0.000 1.380 32 V CA -0.712 61.536 62.300 -0.085 0.000 1.184 32 V CB -0.581 31.280 31.823 0.064 0.000 1.204 32 V HN 0.018 nan 8.190 nan 0.000 0.530 33 A N 1.012 123.766 122.820 -0.111 0.000 2.546 33 A HA 0.449 5.130 4.320 0.601 0.000 0.243 33 A C -0.078 177.405 177.584 -0.168 0.000 1.063 33 A CA 0.209 52.189 52.037 -0.096 0.000 0.757 33 A CB 0.020 18.994 19.000 -0.042 0.000 0.991 33 A HN 0.566 nan 8.150 nan 0.000 0.503 34 L N 2.569 123.663 121.223 -0.216 0.000 2.367 34 L HA 0.206 4.907 4.340 0.601 0.000 0.275 34 L C 1.210 177.883 176.870 -0.328 0.000 1.129 34 L CA -0.206 54.405 54.840 -0.381 0.000 0.839 34 L CB 0.759 42.416 42.059 -0.670 0.000 1.133 34 L HN 0.841 nan 8.230 nan 0.000 0.453 35 E N 2.426 122.464 120.200 -0.270 0.000 2.192 35 E HA 0.207 4.917 4.350 0.601 0.000 0.196 35 E C 0.246 176.769 176.600 -0.128 0.000 0.922 35 E CA 0.390 56.708 56.400 -0.138 0.000 0.924 35 E CB 0.575 30.182 29.700 -0.155 0.000 0.911 35 E HN 0.422 nan 8.360 nan 0.000 0.478 36 R N 0.319 120.706 120.500 -0.188 0.000 2.584 36 R HA 0.449 5.149 4.340 0.601 0.000 0.276 36 R C -1.479 174.708 176.300 -0.188 0.000 1.046 36 R CA -0.395 55.630 56.100 -0.125 0.000 0.906 36 R CB 1.210 31.491 30.300 -0.032 0.000 1.215 36 R HN -0.069 nan 8.270 nan 0.000 0.449 37 I N 3.952 124.393 120.570 -0.214 0.000 2.382 37 I HA 0.444 4.975 4.170 0.601 0.000 0.286 37 I C -0.122 175.881 176.117 -0.191 0.000 1.002 37 I CA -0.575 60.515 61.300 -0.349 0.000 1.135 37 I CB 1.766 39.308 38.000 -0.764 0.000 1.288 37 I HN 0.341 nan 8.210 nan 0.000 0.448 38 R N 5.012 125.447 120.500 -0.108 0.000 2.255 38 R HA 0.350 5.051 4.340 0.601 0.000 0.326 38 R C -0.094 176.308 176.300 0.169 0.000 0.986 38 R CA -0.532 55.600 56.100 0.054 0.000 0.847 38 R CB 0.798 31.130 30.300 0.054 0.000 1.111 38 R HN 0.628 nan 8.270 nan 0.000 0.452 39 N N 1.933 120.800 118.700 0.279 0.000 2.480 39 N HA 0.015 5.115 4.740 0.601 0.000 0.281 39 N C -0.294 175.368 175.510 0.254 0.000 1.381 39 N CA -0.286 52.968 53.050 0.340 0.000 0.903 39 N CB 0.571 39.344 38.487 0.476 0.000 1.274 39 N HN 0.517 nan 8.380 nan 0.000 0.505 40 E N 0.366 120.721 120.200 0.258 0.000 2.216 40 E HA 0.112 4.823 4.350 0.601 0.000 0.192 40 E C 0.417 177.013 176.600 -0.008 0.000 0.988 40 E CA 0.520 56.994 56.400 0.124 0.000 0.834 40 E CB 0.145 29.926 29.700 0.134 0.000 0.772 40 E HN 0.536 nan 8.360 nan 0.000 0.479 41 A N 1.276 124.047 122.820 -0.081 0.000 2.454 41 A HA 0.102 4.782 4.320 0.601 0.000 0.260 41 A C 1.393 178.951 177.584 -0.043 0.000 1.106 41 A CA 0.083 52.010 52.037 -0.183 0.000 0.780 41 A CB 0.119 18.948 19.000 -0.285 0.000 1.044 41 A HN 0.260 nan 8.150 nan 0.000 0.498 42 T N -0.238 114.284 114.554 -0.053 0.000 2.951 42 T HA -0.134 4.576 4.350 0.601 0.000 0.268 42 T C 1.129 175.817 174.700 -0.020 0.000 1.073 42 T CA 1.258 63.343 62.100 -0.025 0.000 1.134 42 T CB -0.270 68.583 68.868 -0.024 0.000 0.884 42 T HN 0.759 nan 8.240 nan 0.000 0.479 43 D N 1.664 122.052 120.400 -0.020 0.000 2.269 43 D HA 0.094 5.094 4.640 0.601 0.000 0.208 43 D C 1.808 178.110 176.300 0.002 0.000 0.963 43 D CA 1.210 55.205 54.000 -0.008 0.000 0.864 43 D CB -0.727 40.073 40.800 0.000 0.000 0.936 43 D HN 0.653 nan 8.370 nan 0.000 0.505 44 G N -0.678 108.143 108.800 0.035 0.000 2.296 44 G HA2 -0.200 4.120 3.960 0.601 0.000 0.188 44 G HA3 -0.200 4.120 3.960 0.601 0.000 0.188 44 G C 0.320 175.321 174.900 0.168 0.000 1.000 44 G CA 0.115 45.270 45.100 0.091 0.000 0.672 44 G HN 0.420 nan 8.290 nan 0.000 0.483 45 T N 2.249 116.886 114.554 0.139 0.000 2.902 45 T HA 0.486 5.197 4.350 0.601 0.000 0.301 45 T C 0.476 175.348 174.700 0.286 0.000 1.012 45 T CA 0.413 62.621 62.100 0.179 0.000 1.151 45 T CB 1.240 70.215 68.868 0.178 0.000 0.946 45 T HN 0.346 nan 8.240 nan 0.000 0.542 46 L N 3.254 124.567 121.223 0.149 0.000 2.317 46 L HA 0.488 5.188 4.340 0.601 0.000 0.281 46 L C 0.494 177.280 176.870 -0.140 0.000 1.024 46 L CA -0.701 54.174 54.840 0.058 0.000 0.810 46 L CB 1.393 43.412 42.059 -0.067 0.000 1.240 46 L HN 0.488 nan 8.230 nan 0.000 0.427 47 K N 4.041 124.249 120.400 -0.320 0.000 2.354 47 K HA 0.494 5.175 4.320 0.601 0.000 0.257 47 K C -0.973 175.514 176.600 -0.188 0.000 1.062 47 K CA -0.420 55.600 56.287 -0.446 0.000 0.971 47 K CB 0.461 32.374 32.500 -0.979 0.000 1.305 47 K HN 0.467 nan 8.250 nan 0.000 0.449 48 I N 3.159 123.640 120.570 -0.150 0.000 2.342 48 I HA 0.135 4.666 4.170 0.601 0.000 0.291 48 I C 0.114 176.102 176.117 -0.215 0.000 1.010 48 I CA -0.325 60.857 61.300 -0.196 0.000 1.308 48 I CB 1.539 39.402 38.000 -0.228 0.000 1.400 48 I HN 0.495 nan 8.210 nan 0.000 0.488 49 Q N 6.507 126.100 119.800 -0.345 0.000 2.307 49 Q HA 0.641 5.341 4.340 0.601 0.000 0.262 49 Q C -1.158 174.557 176.000 -0.476 0.000 0.961 49 Q CA -0.727 54.692 55.803 -0.639 0.000 0.882 49 Q CB 1.834 30.156 28.738 -0.694 0.000 1.264 49 Q HN 0.625 nan 8.270 nan 0.000 0.446 50 V N 0.390 120.036 119.914 -0.446 0.000 3.046 50 V HA 0.507 4.987 4.120 0.601 0.000 0.316 50 V C 0.816 176.746 176.094 -0.274 0.000 1.104 50 V CA -0.053 62.052 62.300 -0.325 0.000 1.006 50 V CB 1.479 33.131 31.823 -0.284 0.000 1.058 50 V HN 0.903 nan 8.190 nan 0.000 0.440 51 S N 1.819 117.294 115.700 -0.376 0.000 2.423 51 S HA 0.002 4.833 4.470 0.601 0.000 0.231 51 S C 0.780 175.112 174.600 -0.448 0.000 1.014 51 S CA 1.094 58.843 58.200 -0.751 0.000 0.965 51 S CB -1.015 61.609 63.200 -0.961 0.000 0.785 51 S HN 1.065 nan 8.310 nan 0.000 0.495 52 L N -0.246 120.788 121.223 -0.315 0.000 2.469 52 L HA 0.640 5.340 4.340 0.601 0.000 0.253 52 L C -0.246 176.390 176.870 -0.391 0.000 1.143 52 L CA -0.841 53.812 54.840 -0.312 0.000 0.804 52 L CB -0.044 41.785 42.059 -0.383 0.000 1.214 52 L HN 0.025 nan 8.230 nan 0.000 0.476 53 Q N 0.724 120.280 119.800 -0.406 0.000 2.331 53 Q HA 0.675 5.375 4.340 0.601 0.000 0.267 53 Q C -1.403 174.393 176.000 -0.340 0.000 1.006 53 Q CA -0.379 55.148 55.803 -0.460 0.000 0.818 53 Q CB 2.256 30.706 28.738 -0.479 0.000 1.276 53 Q HN 0.547 nan 8.270 nan 0.000 0.450 54 I N 0.766 121.169 120.570 -0.277 0.000 2.359 54 I HA 0.519 5.049 4.170 0.601 0.000 0.294 54 I C 1.083 177.103 176.117 -0.162 0.000 0.987 54 I CA -0.042 61.150 61.300 -0.181 0.000 1.225 54 I CB 1.631 39.570 38.000 -0.102 0.000 1.366 54 I HN 0.876 nan 8.210 nan 0.000 0.466 55 G N 4.871 113.598 108.800 -0.121 0.000 2.176 55 G HA2 -0.198 4.122 3.960 0.601 0.000 0.232 55 G HA3 -0.198 4.122 3.960 0.601 0.000 0.232 55 G C -0.219 174.568 174.900 -0.189 0.000 0.986 55 G CA -0.411 44.652 45.100 -0.062 0.000 0.643 55 G HN 0.448 nan 8.290 nan 0.000 0.522 56 I N 0.543 120.923 120.570 -0.317 0.000 2.509 56 I HA 0.537 5.067 4.170 0.601 0.000 0.293 56 I C 0.266 176.242 176.117 -0.235 0.000 1.020 56 I CA -0.879 60.186 61.300 -0.392 0.000 1.088 56 I CB 1.962 39.590 38.000 -0.620 0.000 1.267 56 I HN -0.014 nan 8.210 nan 0.000 0.430 57 K N 1.660 121.957 120.400 -0.172 0.000 2.109 57 K HA 0.362 5.043 4.320 0.601 0.000 0.243 57 K C 1.107 177.648 176.600 -0.099 0.000 1.006 57 K CA -0.211 56.010 56.287 -0.112 0.000 0.917 57 K CB 0.962 33.417 32.500 -0.074 0.000 1.081 57 K HN 0.786 nan 8.250 nan 0.000 0.468 58 T N -2.145 112.361 114.554 -0.079 0.000 2.881 58 T HA -0.159 4.551 4.350 0.601 0.000 0.270 58 T C 1.000 175.674 174.700 -0.043 0.000 1.068 58 T CA 1.640 63.700 62.100 -0.067 0.000 1.131 58 T CB -0.424 68.402 68.868 -0.070 0.000 0.871 58 T HN 0.696 nan 8.240 nan 0.000 0.479 59 D N 1.016 121.395 120.400 -0.035 0.000 2.336 59 D HA 0.064 5.064 4.640 0.601 0.000 0.229 59 D C 0.506 176.800 176.300 -0.010 0.000 1.061 59 D CA 0.158 54.147 54.000 -0.018 0.000 0.875 59 D CB -0.475 40.318 40.800 -0.012 0.000 0.904 59 D HN 0.422 nan 8.370 nan 0.000 0.525 60 D N -0.906 119.479 120.400 -0.025 0.000 2.911 60 D HA -0.186 4.815 4.640 0.601 0.000 0.199 60 D C -0.256 176.023 176.300 -0.035 0.000 1.041 60 D CA 1.281 55.270 54.000 -0.019 0.000 1.013 60 D CB -1.901 38.918 40.800 0.031 0.000 1.093 60 D HN 0.518 nan 8.370 nan 0.000 0.431 61 S N 0.512 116.199 115.700 -0.022 0.000 2.565 61 S HA 0.205 5.036 4.470 0.601 0.000 0.276 61 S C 0.152 174.734 174.600 -0.030 0.000 1.326 61 S CA -0.433 57.782 58.200 0.024 0.000 1.045 61 S CB 1.246 64.469 63.200 0.038 0.000 0.918 61 S HN 0.129 nan 8.310 nan 0.000 0.505 62 H N 2.087 121.171 119.070 0.022 0.000 2.803 62 H HA 0.295 5.211 4.556 0.600 0.000 0.330 62 H C -0.633 174.717 175.328 0.036 0.000 1.057 62 H CA 0.503 56.563 56.048 0.020 0.000 1.458 62 H CB 0.713 30.504 29.762 0.049 0.000 1.470 62 H HN 0.681 nan 8.280 nan 0.000 0.560 63 D N 4.647 125.108 120.400 0.101 0.000 2.452 63 D HA -0.048 4.953 4.640 0.601 0.000 0.226 63 D C 1.052 177.380 176.300 0.046 0.000 1.366 63 D CA -0.579 53.458 54.000 0.061 0.000 0.986 63 D CB 0.369 41.146 40.800 -0.037 0.000 1.420 63 D HN 0.666 nan 8.370 nan 0.000 0.583 64 W N 3.252 124.567 121.300 0.024 0.000 2.392 64 W HA -0.149 4.871 4.660 0.600 0.000 0.279 64 W C 0.836 177.360 176.519 0.009 0.000 1.225 64 W CA 1.557 58.914 57.345 0.020 0.000 1.233 64 W CB -1.478 28.003 29.460 0.035 0.000 1.122 64 W HN 0.381 nan 8.180 nan 0.000 0.561 65 T N -1.290 112.805 114.554 -0.764 0.000 3.113 65 T HA 0.105 4.815 4.350 0.601 0.000 0.256 65 T C 0.651 175.170 174.700 -0.302 0.000 1.131 65 T CA 0.393 62.070 62.100 -0.706 0.000 1.074 65 T CB -0.030 68.305 68.868 -0.888 0.000 0.944 65 T HN -0.121 nan 8.240 nan 0.000 0.516 66 K N 1.299 121.582 120.400 -0.195 0.000 2.385 66 K HA 0.704 5.384 4.320 0.601 0.000 0.248 66 K C -0.994 175.549 176.600 -0.095 0.000 0.955 66 K CA -0.940 55.278 56.287 -0.115 0.000 0.816 66 K CB 2.605 35.043 32.500 -0.103 0.000 1.250 66 K HN 0.286 nan 8.250 nan 0.000 0.434 67 L N -1.446 119.730 121.223 -0.080 0.000 2.422 67 L HA 0.653 5.354 4.340 0.601 0.000 0.264 67 L C -0.580 176.235 176.870 -0.093 0.000 0.984 67 L CA -0.974 53.794 54.840 -0.120 0.000 0.819 67 L CB 1.879 43.845 42.059 -0.156 0.000 1.330 67 L HN 0.562 nan 8.230 nan 0.000 0.410 68 R N 1.910 122.321 120.500 -0.147 0.000 2.338 68 R HA 0.700 5.401 4.340 0.601 0.000 0.317 68 R C -1.513 174.705 176.300 -0.136 0.000 0.968 68 R CA -0.615 55.409 56.100 -0.126 0.000 0.849 68 R CB 1.120 31.328 30.300 -0.154 0.000 1.128 68 R HN 0.846 nan 8.270 nan 0.000 0.448 69 Y N 0.778 120.948 120.300 -0.217 0.000 2.562 69 Y HA 0.564 5.475 4.550 0.601 0.000 0.343 69 Y C -0.675 175.162 175.900 -0.106 0.000 1.025 69 Y CA -1.967 55.994 58.100 -0.232 0.000 1.082 69 Y CB 1.542 39.819 38.460 -0.305 0.000 1.264 69 Y HN 0.545 nan 8.280 nan 0.000 0.478 70 M N 3.760 123.297 119.600 -0.105 0.000 2.108 70 M HA 0.208 5.048 4.480 0.601 0.000 0.347 70 M C -1.129 175.124 176.300 -0.079 0.000 1.326 70 M CA -0.016 55.208 55.300 -0.128 0.000 1.126 70 M CB 0.008 32.592 32.600 -0.026 0.000 1.606 70 M HN 0.748 nan 8.290 nan 0.000 0.462 71 D N 4.928 125.199 120.400 -0.216 0.000 2.443 71 D HA 0.187 5.187 4.640 0.601 0.000 0.221 71 D C -0.041 176.267 176.300 0.013 0.000 1.097 71 D CA 0.153 54.122 54.000 -0.051 0.000 0.865 71 D CB 0.341 41.055 40.800 -0.143 0.000 1.034 71 D HN 0.785 nan 8.370 nan 0.000 0.511 72 N N 2.316 121.051 118.700 0.060 0.000 3.826 72 N HA -0.307 4.793 4.740 0.601 0.000 0.217 72 N C 0.823 176.375 175.510 0.070 0.000 0.197 72 N CA 1.919 55.012 53.050 0.071 0.000 2.951 72 N CB -0.955 37.582 38.487 0.084 0.000 1.282 72 N HN 0.681 nan 8.380 nan 0.000 0.338 73 H N 0.553 119.617 119.070 -0.011 0.000 3.583 73 H HA 0.340 5.256 4.556 0.601 0.000 0.251 73 H C 0.053 175.365 175.328 -0.026 0.000 1.060 73 H CA 0.690 56.730 56.048 -0.014 0.000 1.159 73 H CB 0.626 30.380 29.762 -0.014 0.000 1.496 73 H HN 0.489 nan 8.280 nan 0.000 0.540 74 M N 0.996 120.646 119.600 0.083 0.000 2.456 74 M HA 0.606 5.446 4.480 0.601 0.000 0.324 74 M C -2.963 173.284 176.300 -0.089 0.000 1.124 74 M CA -2.130 53.181 55.300 0.018 0.000 0.959 74 M CB 2.540 35.151 32.600 0.019 0.000 1.692 74 M HN -0.264 nan 8.290 nan 0.000 0.444 75 P HA 0.428 nan 4.420 nan 0.000 0.275 75 P C -1.214 175.923 177.300 -0.272 0.000 1.227 75 P CA -0.197 62.777 63.100 -0.210 0.000 0.781 75 P CB 0.986 32.605 31.700 -0.135 0.000 0.906 76 A N 2.131 124.647 122.820 -0.507 0.000 2.423 76 A HA 0.577 5.257 4.320 0.601 0.000 0.304 76 A C -0.864 176.539 177.584 -0.302 0.000 1.104 76 A CA -0.624 51.156 52.037 -0.428 0.000 0.757 76 A CB 0.935 19.642 19.000 -0.488 0.000 1.313 76 A HN 0.400 nan 8.150 nan 0.000 0.423 77 D N 0.506 120.875 120.400 -0.051 0.000 2.264 77 D HA 0.608 5.609 4.640 0.601 0.000 0.249 77 D C -0.066 176.369 176.300 0.224 0.000 1.070 77 D CA 0.588 54.621 54.000 0.054 0.000 0.912 77 D CB 1.853 42.657 40.800 0.007 0.000 1.193 77 D HN 0.785 nan 8.370 nan 0.000 0.427 78 A N 1.702 124.645 122.820 0.205 0.000 2.556 78 A HA 0.424 5.104 4.320 0.601 0.000 0.294 78 A C -0.473 177.166 177.584 0.092 0.000 1.091 78 A CA -0.772 51.392 52.037 0.212 0.000 0.704 78 A CB 1.532 20.733 19.000 0.336 0.000 1.300 78 A HN 0.315 nan 8.150 nan 0.000 0.406 79 E N 0.410 120.657 120.200 0.078 0.000 2.373 79 E HA 0.131 4.841 4.350 0.601 0.000 0.267 79 E C 0.817 177.433 176.600 0.027 0.000 1.032 79 E CA -0.247 56.165 56.400 0.021 0.000 0.889 79 E CB 1.340 31.048 29.700 0.012 0.000 0.984 79 E HN 0.681 nan 8.360 nan 0.000 0.425 80 R N 3.227 123.714 120.500 -0.023 0.000 2.090 80 R HA -0.079 4.621 4.340 0.601 0.000 0.228 80 R C 1.764 178.087 176.300 0.039 0.000 1.110 80 R CA 1.903 58.001 56.100 -0.003 0.000 0.973 80 R CB -0.558 29.724 30.300 -0.029 0.000 0.869 80 R HN 0.542 nan 8.270 nan 0.000 0.440 81 A N -0.107 122.728 122.820 0.026 0.000 1.978 81 A HA -0.033 4.648 4.320 0.601 0.000 0.220 81 A C 2.293 179.928 177.584 0.084 0.000 1.170 81 A CA 1.567 53.634 52.037 0.050 0.000 0.636 81 A CB -1.263 17.751 19.000 0.023 0.000 0.810 81 A HN 0.543 nan 8.150 nan 0.000 0.448 82 G N -1.106 107.754 108.800 0.099 0.000 2.534 82 G HA2 0.193 4.514 3.960 0.601 0.000 0.217 82 G HA3 0.193 4.514 3.960 0.601 0.000 0.217 82 G C 0.581 175.636 174.900 0.259 0.000 1.128 82 G CA 0.250 45.443 45.100 0.155 0.000 0.784 82 G HN 0.441 nan 8.290 nan 0.000 0.542 83 L N 1.699 123.035 121.223 0.188 0.000 2.410 83 L HA 0.497 5.197 4.340 0.601 0.000 0.273 83 L C -0.548 176.433 176.870 0.185 0.000 1.144 83 L CA -0.403 54.517 54.840 0.132 0.000 0.863 83 L CB 0.158 42.241 42.059 0.039 0.000 1.140 83 L HN 0.196 nan 8.230 nan 0.000 0.463 84 F N 3.729 123.700 119.950 0.035 0.000 2.578 84 F HA 0.813 5.700 4.527 0.600 0.000 0.311 84 F C -1.356 174.444 175.800 -0.002 0.000 1.094 84 F CA -1.159 56.848 58.000 0.011 0.000 0.923 84 F CB 1.171 40.175 39.000 0.007 0.000 1.230 84 F HN 0.064 nan 8.300 nan 0.000 0.450 85 V N 3.477 123.466 119.914 0.124 0.000 2.540 85 V HA 0.788 5.268 4.120 0.601 0.000 0.302 85 V C -0.655 175.503 176.094 0.107 0.000 1.035 85 V CA -0.795 61.523 62.300 0.030 0.000 0.873 85 V CB 1.893 33.693 31.823 -0.039 0.000 0.992 85 V HN 1.013 nan 8.190 nan 0.000 0.428 86 R N 1.343 121.900 120.500 0.095 0.000 2.680 86 R HA 0.735 5.436 4.340 0.601 0.000 0.269 86 R C -0.137 176.201 176.300 0.063 0.000 1.026 86 R CA -0.207 55.949 56.100 0.094 0.000 0.889 86 R CB 1.938 32.325 30.300 0.144 0.000 1.241 86 R HN 0.619 nan 8.270 nan 0.000 0.463 87 T N -1.938 112.649 114.554 0.056 0.000 3.478 87 T HA 0.104 4.815 4.350 0.601 0.000 0.223 87 T C 1.439 176.175 174.700 0.060 0.000 0.958 87 T CA 0.810 62.948 62.100 0.064 0.000 1.324 87 T CB -0.501 68.408 68.868 0.068 0.000 1.262 87 T HN 0.599 nan 8.240 nan 0.000 0.379 88 S N 0.817 116.548 115.700 0.050 0.000 2.554 88 S HA 0.734 5.565 4.470 0.601 0.000 0.227 88 S C 0.508 175.126 174.600 0.031 0.000 1.050 88 S CA -0.017 58.206 58.200 0.037 0.000 0.927 88 S CB 0.217 63.435 63.200 0.030 0.000 0.859 88 S HN 0.986 nan 8.310 nan 0.000 0.494 89 A N 1.548 124.389 122.820 0.034 0.000 2.556 89 A HA 0.832 5.512 4.320 0.601 0.000 0.294 89 A C -3.297 174.308 177.584 0.035 0.000 1.091 89 A CA -1.967 50.086 52.037 0.027 0.000 0.704 89 A CB 0.524 19.538 19.000 0.024 0.000 1.300 89 A HN 0.141 nan 8.150 nan 0.000 0.406 90 P HA 0.312 nan 4.420 nan 0.000 0.268 90 P C -0.495 176.830 177.300 0.041 0.000 1.205 90 P CA -0.101 63.026 63.100 0.044 0.000 0.771 90 P CB 0.257 31.973 31.700 0.027 0.000 0.858 91 c N 1.866 120.493 118.600 0.045 0.000 2.443 91 c HA 0.368 5.298 4.570 0.601 0.000 0.369 91 c C 0.614 174.720 174.090 0.027 0.000 1.241 91 c CA -0.111 56.233 56.329 0.026 0.000 2.413 91 c CB 0.379 42.888 42.510 -0.001 0.000 2.451 91 c HN 0.490 nan 8.230 nan 0.000 0.595 92 T N 2.623 117.187 114.554 0.018 0.000 2.727 92 T HA 0.302 5.012 4.350 0.601 0.000 0.298 92 T C -0.160 174.542 174.700 0.003 0.000 0.942 92 T CA 0.044 62.154 62.100 0.017 0.000 0.997 92 T CB 0.248 69.128 68.868 0.020 0.000 0.917 92 T HN 0.489 nan 8.240 nan 0.000 0.487 93 I N 4.294 124.867 120.570 0.006 0.000 2.496 93 I HA 0.179 4.709 4.170 0.601 0.000 0.285 93 I C 1.439 177.542 176.117 -0.023 0.000 1.080 93 I CA 0.575 61.867 61.300 -0.013 0.000 1.404 93 I CB 0.965 38.968 38.000 0.006 0.000 1.403 93 I HN 0.826 nan 8.210 nan 0.000 0.539 94 T N 2.305 116.821 114.554 -0.064 0.000 2.987 94 T HA 0.451 5.162 4.350 0.601 0.000 0.248 94 T C 0.573 175.202 174.700 -0.119 0.000 0.997 94 T CA 0.227 62.284 62.100 -0.073 0.000 1.013 94 T CB 0.117 68.947 68.868 -0.063 0.000 1.077 94 T HN 0.682 nan 8.240 nan 0.000 0.483 95 G N 1.427 110.088 108.800 -0.232 0.000 2.740 95 G HA2 0.537 4.857 3.960 0.601 0.000 0.296 95 G HA3 0.537 4.857 3.960 0.601 0.000 0.296 95 G C -1.182 173.525 174.900 -0.322 0.000 1.439 95 G CA -0.598 44.285 45.100 -0.362 0.000 1.066 95 G HN 0.456 nan 8.290 nan 0.000 0.527 96 T N -0.583 113.999 114.554 0.047 0.000 3.031 96 T HA 0.658 5.368 4.350 0.601 0.000 0.305 96 T C -0.770 174.147 174.700 0.361 0.000 0.985 96 T CA -0.722 61.486 62.100 0.181 0.000 1.008 96 T CB 1.785 70.704 68.868 0.085 0.000 1.005 96 T HN 0.748 nan 8.240 nan 0.000 0.444 97 M N 3.119 122.980 119.600 0.436 0.000 2.265 97 M HA 0.573 5.414 4.480 0.601 0.000 0.262 97 M C 0.302 176.720 176.300 0.198 0.000 1.026 97 M CA 1.039 56.484 55.300 0.241 0.000 0.987 97 M CB 0.788 33.469 32.600 0.135 0.000 1.937 97 M HN 1.471 nan 8.290 nan 0.000 0.481 98 G N 3.433 112.221 108.800 -0.019 0.000 2.531 98 G HA2 -0.265 4.055 3.960 0.601 0.000 0.274 98 G HA3 -0.265 4.055 3.960 0.601 0.000 0.274 98 G C 0.491 175.328 174.900 -0.105 0.000 1.159 98 G CA 0.285 45.343 45.100 -0.069 0.000 0.969 98 G HN 0.858 nan 8.290 nan 0.000 0.554 99 H N 0.182 119.282 119.070 0.049 0.000 2.555 99 H HA 0.219 5.136 4.556 0.600 0.000 0.269 99 H C 0.716 175.736 175.328 -0.514 0.000 0.988 99 H CA 1.017 56.898 56.048 -0.279 0.000 1.178 99 H CB -0.060 29.445 29.762 -0.428 0.000 1.373 99 H HN 0.222 nan 8.280 nan 0.000 0.588 100 F N 0.359 120.371 119.950 0.103 0.000 2.458 100 F HA 0.449 5.336 4.527 0.600 0.000 0.330 100 F C 0.205 176.043 175.800 0.063 0.000 1.082 100 F CA -0.722 57.336 58.000 0.095 0.000 0.995 100 F CB 1.639 40.760 39.000 0.201 0.000 1.170 100 F HN -0.239 nan 8.300 nan 0.000 0.478 101 I N 3.431 124.052 120.570 0.085 0.000 2.533 101 I HA 0.353 4.883 4.170 0.601 0.000 0.290 101 I C -1.208 174.800 176.117 -0.182 0.000 1.056 101 I CA -0.524 60.728 61.300 -0.079 0.000 1.057 101 I CB 2.100 40.031 38.000 -0.115 0.000 1.240 101 I HN 0.335 nan 8.210 nan 0.000 0.423 102 L N 5.961 127.009 121.223 -0.293 0.000 2.305 102 L HA 0.856 5.557 4.340 0.601 0.000 0.284 102 L C -0.327 176.444 176.870 -0.165 0.000 1.013 102 L CA -0.456 54.214 54.840 -0.283 0.000 0.819 102 L CB 1.603 43.399 42.059 -0.440 0.000 1.227 102 L HN 0.694 nan 8.230 nan 0.000 0.417 103 A N 3.968 126.723 122.820 -0.108 0.000 2.520 103 A HA 0.698 5.378 4.320 0.601 0.000 0.298 103 A C -0.976 176.586 177.584 -0.036 0.000 1.051 103 A CA -0.749 51.246 52.037 -0.070 0.000 0.690 103 A CB 1.689 20.641 19.000 -0.081 0.000 1.281 103 A HN 0.718 nan 8.150 nan 0.000 0.402 104 R N 0.889 121.384 120.500 -0.009 0.000 2.215 104 R HA 0.485 5.185 4.340 0.601 0.000 0.336 104 R C -1.211 175.104 176.300 0.025 0.000 0.996 104 R CA -0.160 55.956 56.100 0.027 0.000 0.847 104 R CB 0.900 31.219 30.300 0.033 0.000 1.127 104 R HN 0.700 nan 8.270 nan 0.000 0.465 105 c N 4.667 123.289 118.600 0.035 0.000 2.435 105 c HA 0.556 5.486 4.570 0.601 0.000 0.333 105 c C -1.644 172.555 174.090 0.181 0.000 1.202 105 c CA -1.555 54.789 56.329 0.024 0.000 1.830 105 c CB 1.569 43.958 42.510 -0.202 0.000 2.326 105 c HN 0.625 nan 8.230 nan 0.000 0.507 106 P HA 0.180 nan 4.420 nan 0.000 0.282 106 P C -0.958 176.431 177.300 0.148 0.000 1.287 106 P CA -0.591 62.575 63.100 0.109 0.000 0.792 106 P CB 0.476 32.211 31.700 0.058 0.000 1.163 107 K N 0.051 120.467 120.400 0.027 0.000 2.430 107 K HA 0.340 5.020 4.320 0.601 0.000 0.280 107 K C 0.135 176.735 176.600 -0.001 0.000 1.063 107 K CA 0.432 56.695 56.287 -0.040 0.000 1.071 107 K CB -0.765 31.681 32.500 -0.091 0.000 0.899 107 K HN 0.717 nan 8.250 nan 0.000 0.473 108 G N 2.648 111.449 108.800 0.002 0.000 2.690 108 G HA2 0.186 4.506 3.960 0.601 0.000 0.291 108 G HA3 0.186 4.506 3.960 0.601 0.000 0.291 108 G C -0.393 174.494 174.900 -0.020 0.000 1.403 108 G CA -0.494 44.617 45.100 0.019 0.000 0.864 108 G HN 0.542 nan 8.290 nan 0.000 0.480 109 E N -0.765 119.450 120.200 0.026 0.000 2.389 109 E HA 0.117 4.828 4.350 0.601 0.000 0.199 109 E C 1.101 177.754 176.600 0.089 0.000 0.978 109 E CA 0.855 57.286 56.400 0.052 0.000 0.912 109 E CB 1.003 30.743 29.700 0.066 0.000 0.907 109 E HN 0.640 nan 8.360 nan 0.000 0.494 110 T N -1.267 113.350 114.554 0.104 0.000 2.907 110 T HA 0.670 5.381 4.350 0.601 0.000 0.290 110 T C -0.743 174.053 174.700 0.160 0.000 1.066 110 T CA -0.929 61.254 62.100 0.138 0.000 1.012 110 T CB 2.002 70.926 68.868 0.094 0.000 1.184 110 T HN -0.045 nan 8.240 nan 0.000 0.522 111 L N 0.855 122.174 121.223 0.160 0.000 2.438 111 L HA 0.694 5.394 4.340 0.601 0.000 0.270 111 L C -0.989 175.913 176.870 0.055 0.000 0.972 111 L CA -0.057 54.843 54.840 0.100 0.000 0.831 111 L CB 2.236 44.339 42.059 0.074 0.000 1.273 111 L HN 0.989 nan 8.230 nan 0.000 0.405 112 T N 4.063 118.637 114.554 0.033 0.000 2.807 112 T HA 0.695 5.405 4.350 0.601 0.000 0.279 112 T C -0.915 173.743 174.700 -0.070 0.000 0.993 112 T CA -0.493 61.616 62.100 0.015 0.000 0.970 112 T CB 1.726 70.645 68.868 0.085 0.000 0.950 112 T HN 0.315 nan 8.240 nan 0.000 0.441 113 V N 2.725 122.545 119.914 -0.157 0.000 2.409 113 V HA 0.789 5.270 4.120 0.601 0.000 0.290 113 V C 0.464 176.318 176.094 -0.399 0.000 1.017 113 V CA -0.517 61.620 62.300 -0.273 0.000 0.841 113 V CB 1.444 33.138 31.823 -0.215 0.000 1.003 113 V HN 1.083 nan 8.190 nan 0.000 0.426 114 G N 3.465 111.736 108.800 -0.882 0.000 2.630 114 G HA2 0.934 5.254 3.960 0.601 0.000 0.296 114 G HA3 0.934 5.254 3.960 0.601 0.000 0.296 114 G C -1.375 173.140 174.900 -0.641 0.000 1.285 114 G CA -0.740 43.770 45.100 -0.983 0.000 0.958 114 G HN 0.851 nan 8.290 nan 0.000 0.479 115 F N -1.738 118.002 119.950 -0.349 0.000 2.713 115 F HA 0.758 5.645 4.527 0.600 0.000 0.311 115 F C -0.959 174.855 175.800 0.023 0.000 1.141 115 F CA -1.105 56.835 58.000 -0.101 0.000 0.939 115 F CB 1.513 40.417 39.000 -0.159 0.000 1.325 115 F HN 0.497 nan 8.300 nan 0.000 0.453 116 T N 2.338 116.822 114.554 -0.118 0.000 2.786 116 T HA 0.284 4.994 4.350 0.601 0.000 0.283 116 T C -0.511 174.085 174.700 -0.174 0.000 0.992 116 T CA -0.621 61.348 62.100 -0.219 0.000 0.954 116 T CB 0.989 69.828 68.868 -0.048 0.000 0.934 116 T HN 0.728 nan 8.240 nan 0.000 0.440 117 D N 2.243 122.452 120.400 -0.319 0.000 2.348 117 D HA 0.118 5.118 4.640 0.601 0.000 0.272 117 D C 1.066 177.389 176.300 0.038 0.000 1.237 117 D CA -0.509 53.397 54.000 -0.158 0.000 1.042 117 D CB 0.359 40.954 40.800 -0.342 0.000 1.117 117 D HN 0.309 nan 8.370 nan 0.000 0.548 118 S N -0.877 114.911 115.700 0.146 0.000 2.359 118 S HA -0.115 4.715 4.470 0.601 0.000 0.224 118 S C 1.088 175.727 174.600 0.064 0.000 1.035 118 S CA 0.900 59.172 58.200 0.120 0.000 1.018 118 S CB -0.267 63.022 63.200 0.149 0.000 0.876 118 S HN 0.337 nan 8.310 nan 0.000 0.448 119 R N 1.557 122.092 120.500 0.058 0.000 2.410 119 R HA 0.252 4.953 4.340 0.601 0.000 0.288 119 R C -0.177 176.118 176.300 -0.009 0.000 1.051 119 R CA -0.184 55.932 56.100 0.026 0.000 1.021 119 R CB 0.479 30.801 30.300 0.036 0.000 1.032 119 R HN 0.134 nan 8.270 nan 0.000 0.481 120 K N 3.402 123.788 120.400 -0.023 0.000 2.199 120 K HA 0.125 4.806 4.320 0.601 0.000 0.226 120 K C -0.432 176.120 176.600 -0.080 0.000 1.237 120 K CA 0.307 56.566 56.287 -0.047 0.000 1.170 120 K CB -0.020 32.458 32.500 -0.037 0.000 1.418 120 K HN 0.265 nan 8.250 nan 0.000 0.255 121 I N 0.610 121.108 120.570 -0.121 0.000 2.466 121 I HA 0.096 4.627 4.170 0.601 0.000 0.289 121 I C 0.227 176.146 176.117 -0.329 0.000 1.026 121 I CA -0.594 60.581 61.300 -0.208 0.000 1.078 121 I CB 1.653 39.528 38.000 -0.208 0.000 1.249 121 I HN 0.099 nan 8.210 nan 0.000 0.429 122 S N 6.133 121.646 115.700 -0.312 0.000 2.489 122 S HA 0.363 5.193 4.470 0.601 0.000 0.277 122 S C -0.489 173.851 174.600 -0.434 0.000 1.230 122 S CA -0.272 57.765 58.200 -0.272 0.000 1.053 122 S CB 0.029 63.183 63.200 -0.075 0.000 0.955 122 S HN 0.430 nan 8.310 nan 0.000 0.488 123 H N 2.900 121.757 119.070 -0.356 0.000 2.511 123 H HA 0.463 5.379 4.556 0.601 0.000 0.328 123 H C -0.145 175.085 175.328 -0.163 0.000 1.044 123 H CA -0.426 55.450 56.048 -0.286 0.000 1.212 123 H CB 1.451 30.942 29.762 -0.452 0.000 1.428 123 H HN 0.686 nan 8.280 nan 0.000 0.483 124 S N 1.979 117.694 115.700 0.025 0.000 2.599 124 S HA 0.502 5.333 4.470 0.601 0.000 0.287 124 S C -0.619 173.989 174.600 0.014 0.000 1.105 124 S CA -0.833 57.361 58.200 -0.011 0.000 0.899 124 S CB 2.169 65.391 63.200 0.036 0.000 1.100 124 S HN 0.629 nan 8.310 nan 0.000 0.482 125 c N 2.319 120.911 118.600 -0.013 0.000 2.446 125 c HA 0.788 5.719 4.570 0.601 0.000 0.329 125 c C -0.491 173.624 174.090 0.043 0.000 1.166 125 c CA 0.042 56.381 56.329 0.016 0.000 1.341 125 c CB 0.262 42.773 42.510 0.001 0.000 1.970 125 c HN 0.980 nan 8.230 nan 0.000 0.452 126 T N 5.437 120.034 114.554 0.071 0.000 2.797 126 T HA 0.511 5.222 4.350 0.601 0.000 0.279 126 T C -0.781 173.995 174.700 0.127 0.000 0.991 126 T CA -0.144 62.008 62.100 0.087 0.000 0.979 126 T CB 0.645 69.544 68.868 0.050 0.000 0.943 126 T HN 0.739 nan 8.240 nan 0.000 0.444 127 H N 2.730 121.802 119.070 0.003 0.000 2.637 127 H HA 0.325 5.241 4.556 0.600 0.000 0.363 127 H C -2.586 172.793 175.328 0.084 0.000 1.131 127 H CA -2.194 53.870 56.048 0.026 0.000 1.183 127 H CB 2.483 32.248 29.762 0.006 0.000 1.637 127 H HN 0.311 nan 8.280 nan 0.000 0.531 128 P HA 0.096 nan 4.420 nan 0.000 0.279 128 P C -1.032 176.427 177.300 0.266 0.000 1.318 128 P CA 0.069 63.262 63.100 0.156 0.000 0.819 128 P CB -0.429 31.319 31.700 0.079 0.000 0.927 129 F N 3.544 123.559 119.950 0.107 0.000 2.553 129 F HA 0.321 5.209 4.527 0.602 0.000 0.335 129 F C -0.327 175.557 175.800 0.141 0.000 1.148 129 F CA -1.282 56.791 58.000 0.121 0.000 0.963 129 F CB 1.124 40.180 39.000 0.093 0.000 1.217 129 F HN 0.262 nan 8.300 nan 0.000 0.441 130 H N 4.776 123.582 119.070 -0.440 0.000 3.086 130 H HA 0.184 5.100 4.556 0.600 0.000 0.265 130 H C -1.174 173.774 175.328 -0.633 0.000 1.092 130 H CA 0.541 56.354 56.048 -0.391 0.000 1.487 130 H CB -0.088 29.527 29.762 -0.245 0.000 1.514 130 H HN 0.660 nan 8.280 nan 0.000 0.497 131 H N 4.011 122.612 119.070 -0.782 0.000 2.595 131 H HA 0.298 5.215 4.556 0.601 0.000 0.313 131 H C -1.177 173.866 175.328 -0.475 0.000 1.023 131 H CA -0.734 54.990 56.048 -0.541 0.000 1.218 131 H CB 0.601 30.284 29.762 -0.130 0.000 1.403 131 H HN 0.689 nan 8.280 nan 0.000 0.477 132 D N 6.813 126.732 120.400 -0.803 0.000 2.445 132 D HA 0.159 5.160 4.640 0.601 0.000 0.236 132 D C -2.732 173.293 176.300 -0.458 0.000 1.315 132 D CA -1.330 52.326 54.000 -0.574 0.000 0.924 132 D CB 1.088 41.638 40.800 -0.417 0.000 1.447 132 D HN 0.379 nan 8.370 nan 0.000 0.532 133 P HA 0.308 nan 4.420 nan 0.000 0.271 133 P C -2.320 174.868 177.300 -0.187 0.000 1.216 133 P CA -0.893 62.042 63.100 -0.276 0.000 0.776 133 P CB 0.065 31.639 31.700 -0.211 0.000 0.881 134 P HA 0.062 nan 4.420 nan 0.000 0.274 134 P C -0.289 176.956 177.300 -0.092 0.000 1.237 134 P CA -0.311 62.735 63.100 -0.090 0.000 0.793 134 P CB 0.636 32.309 31.700 -0.044 0.000 0.977 135 V N 3.209 123.080 119.914 -0.072 0.000 2.572 135 V HA 0.081 4.562 4.120 0.601 0.000 0.291 135 V C 0.146 176.245 176.094 0.009 0.000 1.039 135 V CA -0.374 61.895 62.300 -0.053 0.000 1.055 135 V CB -0.245 31.576 31.823 -0.004 0.000 0.969 135 V HN 0.261 nan 8.190 nan 0.000 0.482 136 I N 7.973 128.547 120.570 0.006 0.000 2.301 136 I HA 0.592 5.123 4.170 0.601 0.000 0.292 136 I C 0.914 177.106 176.117 0.126 0.000 1.046 136 I CA 1.180 62.516 61.300 0.060 0.000 1.282 136 I CB -0.090 37.947 38.000 0.062 0.000 1.409 136 I HN 0.990 nan 8.210 nan 0.000 0.484 137 G N 7.626 116.480 108.800 0.090 0.000 2.513 137 G HA2 -0.227 4.093 3.960 0.601 0.000 0.227 137 G HA3 -0.227 4.093 3.960 0.601 0.000 0.227 137 G C 0.437 175.386 174.900 0.081 0.000 1.176 137 G CA -0.390 44.755 45.100 0.075 0.000 0.967 137 G HN 0.540 nan 8.290 nan 0.000 0.587 138 R N 0.682 121.215 120.500 0.056 0.000 2.549 138 R HA 0.333 5.033 4.340 0.601 0.000 0.361 138 R C -0.227 176.087 176.300 0.023 0.000 0.969 138 R CA 0.062 56.143 56.100 -0.032 0.000 1.158 138 R CB 1.050 31.239 30.300 -0.185 0.000 1.456 138 R HN 0.497 nan 8.270 nan 0.000 0.540 139 E N 0.864 121.196 120.200 0.220 0.000 2.234 139 E HA 0.242 4.953 4.350 0.601 0.000 0.266 139 E C -0.997 175.837 176.600 0.390 0.000 0.877 139 E CA -0.601 56.012 56.400 0.355 0.000 0.758 139 E CB 2.110 32.007 29.700 0.328 0.000 1.170 139 E HN -0.145 nan 8.360 nan 0.000 0.415 140 K N 3.710 124.318 120.400 0.346 0.000 2.222 140 K HA 0.175 4.855 4.320 0.601 0.000 0.243 140 K C -0.598 175.900 176.600 -0.170 0.000 1.160 140 K CA -0.278 56.001 56.287 -0.014 0.000 1.090 140 K CB -0.323 32.096 32.500 -0.134 0.000 1.694 140 K HN 0.307 nan 8.250 nan 0.000 0.361 141 F N -1.946 117.786 119.950 -0.364 0.000 2.378 141 F HA 0.354 5.240 4.527 0.597 0.000 0.325 141 F C 0.970 176.524 175.800 -0.410 0.000 1.097 141 F CA -0.563 57.132 58.000 -0.507 0.000 1.079 141 F CB 0.596 39.291 39.000 -0.508 0.000 1.240 141 F HN 0.235 nan 8.300 nan 0.000 0.519 142 H N -0.268 118.814 119.070 0.021 0.000 2.355 142 H HA 0.182 5.096 4.556 0.597 0.000 0.312 142 H C 0.644 176.011 175.328 0.065 0.000 1.051 142 H CA 1.094 57.136 56.048 -0.011 0.000 1.389 142 H CB -0.273 29.501 29.762 0.020 0.000 1.455 142 H HN 0.648 nan 8.280 nan 0.000 0.575 143 S N 1.880 117.751 115.700 0.286 0.000 2.541 143 S HA 0.318 5.148 4.470 0.601 0.000 0.283 143 S C -0.001 174.769 174.600 0.284 0.000 1.196 143 S CA -1.179 57.152 58.200 0.219 0.000 1.062 143 S CB 1.542 64.829 63.200 0.144 0.000 1.009 143 S HN 0.435 nan 8.310 nan 0.000 0.502 144 R N 1.582 122.210 120.500 0.213 0.000 2.347 144 R HA 0.524 5.225 4.340 0.601 0.000 0.304 144 R C -2.478 173.848 176.300 0.044 0.000 1.072 144 R CA -1.149 55.061 56.100 0.183 0.000 0.980 144 R CB -0.678 29.715 30.300 0.156 0.000 0.986 144 R HN 0.436 nan 8.270 nan 0.000 0.448 145 P HA 0.157 nan 4.420 nan 0.000 0.282 145 P C -0.398 176.885 177.300 -0.028 0.000 1.259 145 P CA -0.717 62.343 63.100 -0.066 0.000 0.826 145 P CB 1.431 33.035 31.700 -0.160 0.000 1.064 146 Q N -0.794 119.013 119.800 0.011 0.000 2.137 146 Q HA -0.051 4.650 4.340 0.601 0.000 0.198 146 Q C 0.676 176.717 176.000 0.068 0.000 0.960 146 Q CA 1.010 56.835 55.803 0.037 0.000 0.847 146 Q CB 0.111 28.877 28.738 0.047 0.000 0.915 146 Q HN 0.569 nan 8.270 nan 0.000 0.448 147 H N -1.041 118.009 119.070 -0.033 0.000 2.538 147 H HA 0.568 5.484 4.556 0.601 0.000 0.353 147 H C -0.809 174.487 175.328 -0.054 0.000 1.109 147 H CA 0.149 56.177 56.048 -0.033 0.000 1.192 147 H CB 1.621 31.372 29.762 -0.019 0.000 1.555 147 H HN 0.259 nan 8.280 nan 0.000 0.518 148 G N 3.407 111.801 108.800 -0.677 0.000 2.320 148 G HA2 0.064 4.384 3.960 0.601 0.000 0.296 148 G HA3 0.064 4.384 3.960 0.601 0.000 0.296 148 G C -1.551 173.141 174.900 -0.345 0.000 1.306 148 G CA -1.007 43.762 45.100 -0.552 0.000 0.836 148 G HN 0.585 nan 8.290 nan 0.000 0.517 149 K N 0.733 120.993 120.400 -0.234 0.000 2.412 149 K HA 0.206 4.887 4.320 0.601 0.000 0.281 149 K C -0.220 176.321 176.600 -0.099 0.000 1.027 149 K CA 0.145 56.350 56.287 -0.137 0.000 0.989 149 K CB 0.320 32.756 32.500 -0.106 0.000 0.935 149 K HN 0.438 nan 8.250 nan 0.000 0.475 150 E N 4.877 125.038 120.200 -0.065 0.000 2.152 150 E HA 0.164 4.875 4.350 0.601 0.000 0.285 150 E C -0.656 175.927 176.600 -0.029 0.000 1.043 150 E CA -0.210 56.166 56.400 -0.041 0.000 0.839 150 E CB 0.835 30.519 29.700 -0.027 0.000 1.069 150 E HN 0.382 nan 8.360 nan 0.000 0.399 151 L N 4.855 126.066 121.223 -0.020 0.000 2.354 151 L HA 0.451 5.151 4.340 0.601 0.000 0.269 151 L C -2.375 174.491 176.870 -0.006 0.000 1.005 151 L CA -2.563 52.270 54.840 -0.011 0.000 0.819 151 L CB 2.022 44.079 42.059 -0.004 0.000 1.311 151 L HN 0.292 nan 8.230 nan 0.000 0.423 152 P HA 0.157 nan 4.420 nan 0.000 0.276 152 P C -1.118 176.177 177.300 -0.009 0.000 1.235 152 P CA -0.442 62.652 63.100 -0.010 0.000 0.772 152 P CB 0.531 32.224 31.700 -0.012 0.000 0.871 153 c N 0.728 119.320 118.600 -0.013 0.000 3.241 153 c HA 0.872 5.802 4.570 0.601 0.000 0.312 153 c C -0.430 173.638 174.090 -0.038 0.000 1.350 153 c CA -0.805 55.512 56.329 -0.019 0.000 1.415 153 c CB 1.468 43.974 42.510 -0.007 0.000 1.770 153 c HN 0.593 nan 8.230 nan 0.000 0.466 154 S N 0.802 116.466 115.700 -0.060 0.000 2.532 154 S HA 0.863 5.694 4.470 0.601 0.000 0.301 154 S C -0.660 173.850 174.600 -0.150 0.000 1.083 154 S CA -0.288 57.849 58.200 -0.105 0.000 1.025 154 S CB 1.722 64.848 63.200 -0.125 0.000 1.056 154 S HN 1.406 nan 8.310 nan 0.000 0.494 155 T N 0.843 115.283 114.554 -0.189 0.000 2.853 155 T HA 0.525 5.236 4.350 0.601 0.000 0.311 155 T C -2.037 172.516 174.700 -0.246 0.000 1.307 155 T CA -0.557 61.418 62.100 -0.209 0.000 1.019 155 T CB 0.707 69.539 68.868 -0.060 0.000 1.264 155 T HN 0.547 nan 8.240 nan 0.000 0.497 156 Y N 2.495 122.809 120.300 0.024 0.000 2.425 156 Y HA 0.402 5.313 4.550 0.600 0.000 0.347 156 Y C 0.862 176.798 175.900 0.061 0.000 0.976 156 Y CA -0.874 57.253 58.100 0.044 0.000 1.190 156 Y CB 0.275 38.760 38.460 0.041 0.000 1.136 156 Y HN 0.419 nan 8.280 nan 0.000 0.517 157 V N 1.736 121.768 119.914 0.197 0.000 2.617 157 V HA -0.059 4.421 4.120 0.601 0.000 0.304 157 V C 0.854 177.108 176.094 0.267 0.000 1.040 157 V CA -0.384 62.013 62.300 0.162 0.000 1.149 157 V CB 0.760 32.643 31.823 0.100 0.000 0.914 157 V HN 0.888 nan 8.190 nan 0.000 0.487 158 Q N 2.360 122.277 119.800 0.194 0.000 2.541 158 Q HA -0.003 4.697 4.340 0.601 0.000 0.215 158 Q C 1.120 177.313 176.000 0.322 0.000 0.977 158 Q CA 0.707 56.653 55.803 0.237 0.000 0.934 158 Q CB 0.000 28.792 28.738 0.090 0.000 0.988 158 Q HN 1.076 nan 8.270 nan 0.000 0.521 159 S N -0.925 114.904 115.700 0.215 0.000 2.516 159 S HA 0.026 4.856 4.470 0.601 0.000 0.282 159 S C 0.892 175.491 174.600 -0.002 0.000 1.286 159 S CA -0.351 57.904 58.200 0.091 0.000 1.066 159 S CB 1.512 64.732 63.200 0.032 0.000 0.884 159 S HN 0.023 nan 8.310 nan 0.000 0.491 160 T N 2.708 117.240 114.554 -0.036 0.000 2.962 160 T HA 0.131 4.841 4.350 0.601 0.000 0.270 160 T C 1.024 175.603 174.700 -0.202 0.000 1.088 160 T CA 0.914 62.914 62.100 -0.166 0.000 1.127 160 T CB -0.628 68.223 68.868 -0.028 0.000 0.883 160 T HN 0.961 nan 8.240 nan 0.000 0.493 161 A N 0.990 123.732 122.820 -0.130 0.000 2.511 161 A HA 0.595 5.276 4.320 0.601 0.000 0.242 161 A C 0.337 177.827 177.584 -0.156 0.000 1.069 161 A CA -0.073 51.896 52.037 -0.113 0.000 0.763 161 A CB -0.004 18.947 19.000 -0.083 0.000 1.001 161 A HN 0.465 nan 8.150 nan 0.000 0.498 162 A N 2.665 125.403 122.820 -0.137 0.000 2.267 162 A HA 0.606 5.286 4.320 0.601 0.000 0.315 162 A C 0.846 178.269 177.584 -0.269 0.000 1.297 162 A CA 0.182 52.120 52.037 -0.165 0.000 0.865 162 A CB 0.286 19.243 19.000 -0.072 0.000 1.165 162 A HN 1.412 nan 8.150 nan 0.000 0.513 163 T N -1.698 112.610 114.554 -0.410 0.000 3.051 163 T HA 0.084 4.795 4.350 0.601 0.000 0.254 163 T C 1.272 175.544 174.700 -0.714 0.000 0.916 163 T CA 1.027 62.771 62.100 -0.592 0.000 0.894 163 T CB 0.028 68.735 68.868 -0.269 0.000 1.251 163 T HN 0.378 nan 8.240 nan 0.000 0.517 164 T N 1.881 116.203 114.554 -0.386 0.000 3.395 164 T HA 0.263 4.973 4.350 0.601 0.000 0.230 164 T C 0.480 175.188 174.700 0.012 0.000 0.958 164 T CA 0.052 62.061 62.100 -0.152 0.000 1.377 164 T CB -0.142 68.681 68.868 -0.074 0.000 1.124 164 T HN 0.381 nan 8.240 nan 0.000 0.425 165 E N 1.998 122.208 120.200 0.016 0.000 2.404 165 E HA 0.301 5.011 4.350 0.601 0.000 0.261 165 E C -0.083 176.606 176.600 0.147 0.000 1.074 165 E CA 0.021 56.456 56.400 0.058 0.000 0.917 165 E CB 0.424 30.114 29.700 -0.017 0.000 0.965 165 E HN 0.593 nan 8.360 nan 0.000 0.433 166 E N 1.271 121.524 120.200 0.089 0.000 2.433 166 E HA 0.607 5.317 4.350 0.601 0.000 0.278 166 E C -0.901 175.730 176.600 0.051 0.000 0.976 166 E CA -0.862 55.570 56.400 0.054 0.000 0.793 166 E CB 1.319 31.000 29.700 -0.031 0.000 1.311 166 E HN 0.478 nan 8.360 nan 0.000 0.460 167 I N -2.391 118.213 120.570 0.058 0.000 2.934 167 I HA 0.559 5.090 4.170 0.601 0.000 0.306 167 I C -0.740 175.403 176.117 0.043 0.000 1.110 167 I CA -1.163 60.216 61.300 0.132 0.000 1.019 167 I CB 2.302 40.449 38.000 0.244 0.000 1.227 167 I HN 0.453 nan 8.210 nan 0.000 0.434 168 E N 3.164 123.384 120.200 0.034 0.000 2.259 168 E HA 0.488 5.199 4.350 0.601 0.000 0.281 168 E C -0.922 175.539 176.600 -0.230 0.000 1.027 168 E CA -0.719 55.607 56.400 -0.123 0.000 0.838 168 E CB 2.194 31.818 29.700 -0.127 0.000 1.066 168 E HN 0.559 nan 8.360 nan 0.000 0.401 169 V N 0.868 120.540 119.914 -0.404 0.000 2.656 169 V HA 0.673 5.153 4.120 0.601 0.000 0.307 169 V C -0.780 174.879 176.094 -0.725 0.000 1.051 169 V CA -0.851 61.064 62.300 -0.641 0.000 0.893 169 V CB 1.323 32.666 31.823 -0.801 0.000 0.999 169 V HN 0.862 nan 8.190 nan 0.000 0.426 170 H N 2.029 120.788 119.070 -0.519 0.000 2.943 170 H HA 0.770 5.687 4.556 0.601 0.000 0.323 170 H C -0.691 174.645 175.328 0.014 0.000 1.296 170 H CA -1.365 54.537 56.048 -0.244 0.000 1.155 170 H CB 1.435 31.105 29.762 -0.155 0.000 1.882 170 H HN 0.649 nan 8.280 nan 0.000 0.553 171 M N 1.844 121.669 119.600 0.374 0.000 2.228 171 M HA 0.238 5.079 4.480 0.601 0.000 0.351 171 M C -2.251 174.157 176.300 0.180 0.000 1.233 171 M CA -1.402 54.069 55.300 0.284 0.000 1.129 171 M CB 0.541 33.292 32.600 0.253 0.000 1.604 171 M HN 0.496 nan 8.290 nan 0.000 0.457 172 P HA 0.161 nan 4.420 nan 0.000 0.272 172 P C -2.479 174.807 177.300 -0.024 0.000 1.223 172 P CA -0.834 62.253 63.100 -0.022 0.000 0.784 172 P CB -0.281 31.386 31.700 -0.055 0.000 0.923 173 P HA 0.095 nan 4.420 nan 0.000 0.277 173 P C -0.744 176.532 177.300 -0.040 0.000 1.276 173 P CA -0.167 62.922 63.100 -0.018 0.000 0.788 173 P CB 0.404 32.107 31.700 0.006 0.000 1.114 174 D N 0.313 120.703 120.400 -0.018 0.000 2.363 174 D HA 0.069 5.069 4.640 0.601 0.000 0.263 174 D C 0.057 176.366 176.300 0.015 0.000 1.258 174 D CA 0.705 54.705 54.000 0.000 0.000 0.907 174 D CB -0.599 40.224 40.800 0.038 0.000 1.107 174 D HN 0.153 nan 8.370 nan 0.000 0.495 175 T N 4.657 119.214 114.554 0.004 0.000 2.738 175 T HA 0.251 4.961 4.350 0.601 0.000 0.293 175 T C -2.204 172.518 174.700 0.036 0.000 0.913 175 T CA -1.212 60.887 62.100 -0.002 0.000 1.103 175 T CB 0.633 69.450 68.868 -0.084 0.000 0.880 175 T HN 0.126 nan 8.240 nan 0.000 0.526 176 P HA 0.392 nan 4.420 nan 0.000 0.276 176 P C -0.748 176.551 177.300 -0.002 0.000 1.230 176 P CA -0.332 62.758 63.100 -0.017 0.000 0.776 176 P CB 0.575 32.298 31.700 0.037 0.000 0.888 177 D N 1.823 122.202 120.400 -0.036 0.000 2.736 177 D HA 0.186 5.187 4.640 0.601 0.000 0.243 177 D C 0.695 176.968 176.300 -0.045 0.000 1.304 177 D CA -0.493 53.502 54.000 -0.009 0.000 0.934 177 D CB 1.107 41.916 40.800 0.015 0.000 1.382 177 D HN -0.036 nan 8.370 nan 0.000 0.571 178 R N 1.303 121.788 120.500 -0.026 0.000 2.193 178 R HA 0.001 4.701 4.340 0.601 0.000 0.213 178 R C 1.633 177.919 176.300 -0.022 0.000 1.055 178 R CA 1.116 57.203 56.100 -0.023 0.000 0.995 178 R CB -0.634 29.666 30.300 0.000 0.000 0.893 178 R HN 0.607 nan 8.270 nan 0.000 0.459 179 T N -1.354 113.186 114.554 -0.023 0.000 3.035 179 T HA 0.015 4.726 4.350 0.601 0.000 0.268 179 T C 2.034 176.710 174.700 -0.040 0.000 1.109 179 T CA 0.521 62.605 62.100 -0.027 0.000 1.119 179 T CB -0.211 68.641 68.868 -0.026 0.000 0.900 179 T HN 0.089 nan 8.240 nan 0.000 0.503 180 L N -0.457 120.737 121.223 -0.049 0.000 2.141 180 L HA 0.186 4.887 4.340 0.601 0.000 0.209 180 L C 1.375 178.212 176.870 -0.055 0.000 1.094 180 L CA 0.844 55.650 54.840 -0.058 0.000 0.763 180 L CB -0.463 41.559 42.059 -0.061 0.000 0.908 180 L HN 0.313 nan 8.230 nan 0.000 0.437 181 M N -0.435 119.138 119.600 -0.046 0.000 2.233 181 M HA 0.262 5.102 4.480 0.601 0.000 0.355 181 M C -0.118 176.163 176.300 -0.031 0.000 1.191 181 M CA -0.038 55.237 55.300 -0.041 0.000 1.101 181 M CB 1.659 34.242 32.600 -0.028 0.000 1.592 181 M HN 0.020 nan 8.290 nan 0.000 0.461 182 S N 1.594 117.275 115.700 -0.031 0.000 2.546 182 S HA 0.482 5.312 4.470 0.601 0.000 0.274 182 S C -1.077 173.511 174.600 -0.020 0.000 1.121 182 S CA -1.085 57.100 58.200 -0.024 0.000 0.887 182 S CB 1.866 65.050 63.200 -0.026 0.000 1.094 182 S HN 0.629 nan 8.310 nan 0.000 0.474 183 Q N 1.527 121.319 119.800 -0.014 0.000 2.369 183 Q HA 0.251 4.951 4.340 0.601 0.000 0.247 183 Q C -0.515 175.478 176.000 -0.012 0.000 1.083 183 Q CA 0.276 56.073 55.803 -0.010 0.000 0.905 183 Q CB 0.582 29.317 28.738 -0.005 0.000 1.305 183 Q HN 0.712 nan 8.270 nan 0.000 0.465 184 Q N 2.858 122.650 119.800 -0.015 0.000 2.490 184 Q HA 0.195 4.896 4.340 0.601 0.000 0.226 184 Q C -0.111 175.883 176.000 -0.011 0.000 1.132 184 Q CA 0.304 56.098 55.803 -0.015 0.000 0.928 184 Q CB 0.175 28.901 28.738 -0.020 0.000 1.299 184 Q HN 1.015 nan 8.270 nan 0.000 0.528 185 S N 2.166 117.861 115.700 -0.008 0.000 2.859 185 S HA -0.295 4.535 4.470 0.601 0.000 0.245 185 S C 0.813 175.411 174.600 -0.004 0.000 1.352 185 S CA 1.698 59.894 58.200 -0.006 0.000 2.857 185 S CB -1.224 61.973 63.200 -0.006 0.000 1.421 185 S HN 0.838 nan 8.310 nan 0.000 0.495 186 G N 1.109 109.907 108.800 -0.004 0.000 5.070 186 G HA2 0.415 4.735 3.960 0.601 0.000 0.249 186 G HA3 0.415 4.735 3.960 0.601 0.000 0.249 186 G C -0.553 174.346 174.900 -0.001 0.000 0.931 186 G CA -0.100 44.999 45.100 -0.001 0.000 0.753 186 G HN 0.392 nan 8.290 nan 0.000 0.320 187 N N -0.272 118.425 118.700 -0.005 0.000 2.405 187 N HA 0.521 5.621 4.740 0.601 0.000 0.285 187 N C -0.855 174.648 175.510 -0.012 0.000 1.262 187 N CA -0.432 52.614 53.050 -0.006 0.000 0.773 187 N CB 2.457 40.939 38.487 -0.009 0.000 1.490 187 N HN -0.144 nan 8.380 nan 0.000 0.486 188 V N 1.107 121.012 119.914 -0.015 0.000 2.432 188 V HA 0.273 4.754 4.120 0.601 0.000 0.275 188 V C 0.248 176.314 176.094 -0.047 0.000 1.043 188 V CA -0.356 61.929 62.300 -0.025 0.000 0.925 188 V CB 0.772 32.585 31.823 -0.016 0.000 0.985 188 V HN 0.563 nan 8.190 nan 0.000 0.466 189 K N 5.616 125.986 120.400 -0.051 0.000 2.339 189 K HA 0.594 5.275 4.320 0.601 0.000 0.264 189 K C -1.099 175.452 176.600 -0.082 0.000 0.986 189 K CA -0.254 55.994 56.287 -0.065 0.000 0.866 189 K CB 0.994 33.465 32.500 -0.048 0.000 1.103 189 K HN 0.606 nan 8.250 nan 0.000 0.441 190 I N 4.278 124.776 120.570 -0.120 0.000 2.307 190 I HA 0.219 4.750 4.170 0.601 0.000 0.289 190 I C -0.398 175.655 176.117 -0.107 0.000 1.021 190 I CA -0.551 60.669 61.300 -0.134 0.000 1.224 190 I CB 1.809 39.669 38.000 -0.233 0.000 1.376 190 I HN 0.559 nan 8.210 nan 0.000 0.470 191 T N 5.831 120.338 114.554 -0.078 0.000 2.762 191 T HA 0.132 4.842 4.350 0.601 0.000 0.303 191 T C 1.274 175.938 174.700 -0.060 0.000 0.977 191 T CA -0.399 61.663 62.100 -0.063 0.000 0.961 191 T CB 1.681 70.518 68.868 -0.052 0.000 0.944 191 T HN 0.330 nan 8.240 nan 0.000 0.481 192 V N 3.204 123.086 119.914 -0.054 0.000 2.343 192 V HA -0.166 4.315 4.120 0.601 0.000 0.247 192 V C 1.138 177.208 176.094 -0.040 0.000 1.051 192 V CA 1.421 63.698 62.300 -0.040 0.000 1.036 192 V CB -0.720 31.087 31.823 -0.026 0.000 0.654 192 V HN 1.035 nan 8.190 nan 0.000 0.451 193 N N -0.249 118.427 118.700 -0.040 0.000 2.727 193 N HA -0.189 4.911 4.740 0.601 0.000 0.249 193 N C 0.742 176.232 175.510 -0.034 0.000 1.048 193 N CA 1.375 54.401 53.050 -0.041 0.000 0.714 193 N CB -1.550 36.904 38.487 -0.056 0.000 0.959 193 N HN 0.898 nan 8.380 nan 0.000 0.544 194 G N -0.955 107.832 108.800 -0.022 0.000 2.198 194 G HA2 -0.325 3.995 3.960 0.601 0.000 0.260 194 G HA3 -0.325 3.995 3.960 0.601 0.000 0.260 194 G C -0.195 174.702 174.900 -0.005 0.000 1.025 194 G CA 0.708 45.802 45.100 -0.011 0.000 0.769 194 G HN 0.603 nan 8.290 nan 0.000 0.507 195 Q N -0.555 119.242 119.800 -0.004 0.000 2.394 195 Q HA 0.550 5.250 4.340 0.601 0.000 0.273 195 Q C -0.443 175.574 176.000 0.029 0.000 1.089 195 Q CA -0.683 55.126 55.803 0.011 0.000 0.812 195 Q CB 1.768 30.501 28.738 -0.009 0.000 1.353 195 Q HN 0.172 nan 8.270 nan 0.000 0.438 196 T N 1.618 116.204 114.554 0.054 0.000 2.738 196 T HA 0.239 4.950 4.350 0.601 0.000 0.294 196 T C -0.229 174.521 174.700 0.082 0.000 0.914 196 T CA -0.271 61.873 62.100 0.074 0.000 1.052 196 T CB -0.021 68.906 68.868 0.099 0.000 0.897 196 T HN 0.195 nan 8.240 nan 0.000 0.522 197 V N 4.811 124.776 119.914 0.085 0.000 2.427 197 V HA 0.431 4.911 4.120 0.601 0.000 0.286 197 V C 0.498 176.691 176.094 0.164 0.000 1.034 197 V CA -0.907 61.453 62.300 0.100 0.000 0.893 197 V CB 1.473 33.335 31.823 0.065 0.000 0.982 197 V HN 0.690 nan 8.190 nan 0.000 0.452 198 R N 4.120 124.704 120.500 0.140 0.000 2.229 198 R HA 0.490 5.190 4.340 0.601 0.000 0.332 198 R C -1.300 175.098 176.300 0.163 0.000 0.989 198 R CA -0.438 55.736 56.100 0.123 0.000 0.842 198 R CB 0.928 31.277 30.300 0.082 0.000 1.119 198 R HN 0.791 nan 8.270 nan 0.000 0.456 199 Y N 0.944 121.267 120.300 0.039 0.000 2.598 199 Y HA 0.655 5.565 4.550 0.601 0.000 0.340 199 Y C -1.200 174.742 175.900 0.069 0.000 1.038 199 Y CA -1.330 56.796 58.100 0.043 0.000 1.100 199 Y CB 1.563 40.034 38.460 0.018 0.000 1.281 199 Y HN 0.339 nan 8.280 nan 0.000 0.488 200 K N 2.133 122.638 120.400 0.175 0.000 2.589 200 K HA 0.616 5.297 4.320 0.601 0.000 0.253 200 K C -2.205 174.490 176.600 0.158 0.000 0.974 200 K CA -0.336 56.005 56.287 0.090 0.000 0.835 200 K CB 1.484 34.020 32.500 0.059 0.000 1.272 200 K HN 0.988 nan 8.250 nan 0.000 0.444 201 c N 2.120 120.801 118.600 0.135 0.000 2.529 201 c HA 0.347 5.277 4.570 0.601 0.000 0.329 201 c C 0.881 175.014 174.090 0.070 0.000 1.194 201 c CA -0.758 55.641 56.329 0.117 0.000 1.779 201 c CB 1.104 43.695 42.510 0.136 0.000 2.322 201 c HN 0.902 nan 8.230 nan 0.000 0.500 202 N N 0.312 119.046 118.700 0.057 0.000 2.389 202 N HA 0.252 5.352 4.740 0.601 0.000 0.237 202 N C -0.634 174.896 175.510 0.034 0.000 1.148 202 N CA 0.159 53.232 53.050 0.038 0.000 0.854 202 N CB -0.120 38.386 38.487 0.032 0.000 1.115 202 N HN 0.663 nan 8.380 nan 0.000 0.492 203 c N -2.044 116.580 118.600 0.040 0.000 2.973 203 c HA 0.812 5.742 4.570 0.601 0.000 0.329 203 c C 1.185 175.296 174.090 0.035 0.000 1.327 203 c CA -1.058 55.292 56.329 0.035 0.000 1.632 203 c CB 0.979 43.512 42.510 0.038 0.000 2.098 203 c HN 0.384 nan 8.230 nan 0.000 0.469 204 G N -0.349 108.469 108.800 0.029 0.000 2.616 204 G HA2 0.511 4.831 3.960 0.601 0.000 0.268 204 G HA3 0.511 4.831 3.960 0.601 0.000 0.268 204 G C 0.599 175.519 174.900 0.033 0.000 1.213 204 G CA 0.787 45.903 45.100 0.026 0.000 0.926 204 G HN 1.889 nan 8.290 nan 0.000 0.523 205 G N -0.420 108.398 108.800 0.029 0.000 2.509 205 G HA2 -0.171 4.149 3.960 0.601 0.000 0.259 205 G HA3 -0.171 4.149 3.960 0.601 0.000 0.259 205 G C 0.592 175.519 174.900 0.044 0.000 1.169 205 G CA 0.353 45.473 45.100 0.034 0.000 0.953 205 G HN 1.629 nan 8.290 nan 0.000 0.563 206 S N 2.755 118.495 115.700 0.065 0.000 4.139 206 S HA 0.237 5.067 4.470 0.601 0.000 0.215 206 S C 1.625 176.319 174.600 0.157 0.000 1.390 206 S CA 0.388 58.645 58.200 0.096 0.000 0.885 206 S CB -0.129 63.143 63.200 0.119 0.000 1.560 206 S HN 0.830 nan 8.310 nan 0.000 0.449 207 N N 2.388 121.145 118.700 0.094 0.000 2.250 207 N HA -0.129 4.972 4.740 0.601 0.000 0.181 207 N C 0.467 175.994 175.510 0.028 0.000 1.017 207 N CA 0.612 53.726 53.050 0.106 0.000 0.866 207 N CB 0.010 38.528 38.487 0.053 0.000 0.985 207 N HN 0.771 nan 8.380 nan 0.000 0.429 208 E N -1.153 118.945 120.200 -0.170 0.000 2.393 208 E HA 0.725 5.435 4.350 0.601 0.000 0.265 208 E C -0.250 175.972 176.600 -0.631 0.000 0.941 208 E CA -0.927 55.190 56.400 -0.472 0.000 0.801 208 E CB 2.253 31.814 29.700 -0.232 0.000 1.313 208 E HN 0.210 nan 8.360 nan 0.000 0.435 209 G N -0.429 107.964 108.800 -0.678 0.000 2.359 209 G HA2 0.243 4.564 3.960 0.601 0.000 0.314 209 G HA3 0.243 4.564 3.960 0.601 0.000 0.314 209 G C -2.073 172.663 174.900 -0.273 0.000 1.364 209 G CA -0.713 44.155 45.100 -0.386 0.000 0.978 209 G HN 0.572 nan 8.290 nan 0.000 0.615 210 L N 1.255 122.445 121.223 -0.054 0.000 2.264 210 L HA 0.736 5.437 4.340 0.601 0.000 0.287 210 L C 0.613 177.550 176.870 0.112 0.000 1.039 210 L CA -0.193 54.675 54.840 0.045 0.000 0.829 210 L CB 1.418 43.498 42.059 0.034 0.000 1.211 210 L HN 0.777 nan 8.230 nan 0.000 0.427 211 T N 1.604 116.276 114.554 0.196 0.000 2.895 211 T HA 0.301 5.012 4.350 0.601 0.000 0.283 211 T C 0.568 175.326 174.700 0.096 0.000 1.014 211 T CA -0.087 62.113 62.100 0.167 0.000 1.037 211 T CB 1.540 70.540 68.868 0.219 0.000 1.006 211 T HN 0.655 nan 8.240 nan 0.000 0.468 212 T N 2.148 116.739 114.554 0.061 0.000 3.040 212 T HA 0.302 5.012 4.350 0.601 0.000 0.266 212 T C 0.380 175.092 174.700 0.019 0.000 1.005 212 T CA 0.313 62.436 62.100 0.038 0.000 0.906 212 T CB -0.138 68.749 68.868 0.033 0.000 1.082 212 T HN 0.829 nan 8.240 nan 0.000 0.531 213 T N -0.826 113.737 114.554 0.015 0.000 2.901 213 T HA 0.616 5.326 4.350 0.601 0.000 0.293 213 T C -1.202 173.482 174.700 -0.027 0.000 1.084 213 T CA -0.894 61.204 62.100 -0.004 0.000 1.008 213 T CB 1.462 70.330 68.868 -0.000 0.000 1.170 213 T HN -0.149 nan 8.240 nan 0.000 0.509 214 D N 1.795 122.172 120.400 -0.039 0.000 2.458 214 D HA 0.319 5.319 4.640 0.601 0.000 0.243 214 D C -0.023 176.228 176.300 -0.082 0.000 1.146 214 D CA 0.298 54.259 54.000 -0.064 0.000 0.877 214 D CB 0.529 41.299 40.800 -0.052 0.000 1.176 214 D HN 0.306 nan 8.370 nan 0.000 0.461 215 K N 0.946 121.263 120.400 -0.138 0.000 2.375 215 K HA 0.570 5.250 4.320 0.601 0.000 0.249 215 K C -1.073 175.434 176.600 -0.154 0.000 0.942 215 K CA -0.968 55.220 56.287 -0.164 0.000 0.806 215 K CB 2.640 34.958 32.500 -0.303 0.000 1.227 215 K HN 0.094 nan 8.250 nan 0.000 0.430 216 V N 3.796 123.647 119.914 -0.104 0.000 2.444 216 V HA 0.341 4.822 4.120 0.601 0.000 0.294 216 V C -0.293 175.768 176.094 -0.055 0.000 1.022 216 V CA -0.921 61.334 62.300 -0.074 0.000 0.850 216 V CB 1.539 33.335 31.823 -0.045 0.000 0.992 216 V HN 0.538 nan 8.190 nan 0.000 0.426 217 I N 4.714 125.254 120.570 -0.050 0.000 2.297 217 I HA 0.352 4.882 4.170 0.601 0.000 0.291 217 I C 0.306 176.422 176.117 -0.002 0.000 1.033 217 I CA -0.388 60.905 61.300 -0.012 0.000 1.253 217 I CB 0.725 38.727 38.000 0.004 0.000 1.396 217 I HN 0.549 nan 8.210 nan 0.000 0.476 218 N N 6.970 125.674 118.700 0.006 0.000 2.530 218 N HA 0.104 5.204 4.740 0.601 0.000 0.273 218 N C 0.273 175.790 175.510 0.011 0.000 1.173 218 N CA -0.049 53.005 53.050 0.006 0.000 0.967 218 N CB 0.617 39.108 38.487 0.007 0.000 1.109 218 N HN 0.396 nan 8.380 nan 0.000 0.453 219 N N -0.454 118.251 118.700 0.009 0.000 2.738 219 N HA -0.194 4.907 4.740 0.601 0.000 0.249 219 N C -0.999 174.519 175.510 0.014 0.000 1.047 219 N CA 0.539 53.595 53.050 0.010 0.000 0.707 219 N CB -1.507 36.987 38.487 0.011 0.000 0.937 219 N HN 0.426 nan 8.380 nan 0.000 0.545 220 c N -0.019 118.589 118.600 0.014 0.000 2.898 220 c HA 0.551 5.481 4.570 0.601 0.000 0.304 220 c C 0.126 174.225 174.090 0.015 0.000 1.237 220 c CA -0.928 55.411 56.329 0.018 0.000 1.529 220 c CB 2.181 44.706 42.510 0.026 0.000 2.021 220 c HN 0.382 nan 8.230 nan 0.000 0.474 221 K N 1.893 122.304 120.400 0.018 0.000 2.118 221 K HA 0.439 5.119 4.320 0.601 0.000 0.254 221 K C 0.646 177.258 176.600 0.020 0.000 0.961 221 K CA -0.428 55.868 56.287 0.016 0.000 0.876 221 K CB 1.725 34.235 32.500 0.017 0.000 1.077 221 K HN 0.519 nan 8.250 nan 0.000 0.440 222 V N 2.804 122.728 119.914 0.016 0.000 2.469 222 V HA -0.229 4.252 4.120 0.601 0.000 0.251 222 V C 0.669 176.780 176.094 0.028 0.000 1.064 222 V CA 2.325 64.635 62.300 0.017 0.000 1.066 222 V CB -0.298 31.530 31.823 0.009 0.000 0.667 222 V HN 0.818 nan 8.190 nan 0.000 0.461 223 D N -0.929 119.488 120.400 0.029 0.000 2.269 223 D HA -0.123 4.877 4.640 0.601 0.000 0.208 223 D C 2.163 178.490 176.300 0.045 0.000 0.963 223 D CA 0.806 54.828 54.000 0.036 0.000 0.864 223 D CB -0.080 40.737 40.800 0.029 0.000 0.936 223 D HN 0.539 nan 8.370 nan 0.000 0.505 224 Q N -0.674 119.152 119.800 0.043 0.000 2.451 224 Q HA 0.095 4.796 4.340 0.601 0.000 0.206 224 Q C -0.151 175.890 176.000 0.069 0.000 0.947 224 Q CA 0.243 56.075 55.803 0.048 0.000 0.937 224 Q CB 0.457 29.218 28.738 0.039 0.000 1.025 224 Q HN 0.274 nan 8.270 nan 0.000 0.511 225 c N 0.149 118.796 118.600 0.080 0.000 2.454 225 c HA 0.462 5.393 4.570 0.601 0.000 0.336 225 c C -0.188 173.994 174.090 0.153 0.000 1.189 225 c CA -0.872 55.524 56.329 0.112 0.000 1.877 225 c CB 1.339 43.902 42.510 0.090 0.000 2.348 225 c HN 0.358 nan 8.230 nan 0.000 0.508 226 H N 0.758 119.870 119.070 0.070 0.000 2.689 226 H HA 0.655 5.571 4.556 0.601 0.000 0.346 226 H C -1.123 174.260 175.328 0.091 0.000 1.037 226 H CA -0.001 56.084 56.048 0.063 0.000 1.234 226 H CB 1.673 31.463 29.762 0.047 0.000 1.572 226 H HN 0.875 nan 8.280 nan 0.000 0.524 227 A N 3.433 126.033 122.820 -0.367 0.000 2.386 227 A HA 0.827 5.508 4.320 0.601 0.000 0.311 227 A C -1.279 176.131 177.584 -0.289 0.000 1.068 227 A CA -0.087 51.834 52.037 -0.194 0.000 0.743 227 A CB 1.502 20.461 19.000 -0.069 0.000 1.258 227 A HN 0.801 nan 8.150 nan 0.000 0.429 228 A N 1.089 123.847 122.820 -0.103 0.000 2.486 228 A HA 0.677 5.357 4.320 0.601 0.000 0.300 228 A C -1.041 176.563 177.584 0.033 0.000 1.048 228 A CA -0.445 51.569 52.037 -0.038 0.000 0.696 228 A CB 1.288 20.291 19.000 0.004 0.000 1.278 228 A HN 1.278 nan 8.150 nan 0.000 0.405 229 V N 2.128 122.080 119.914 0.064 0.000 2.465 229 V HA 0.513 4.993 4.120 0.601 0.000 0.279 229 V C 0.830 176.961 176.094 0.061 0.000 1.045 229 V CA 0.075 62.428 62.300 0.088 0.000 0.938 229 V CB 1.306 33.228 31.823 0.165 0.000 0.986 229 V HN 1.037 nan 8.190 nan 0.000 0.467 230 T N 1.580 116.161 114.554 0.046 0.000 2.817 230 T HA 0.406 5.117 4.350 0.601 0.000 0.293 230 T C -0.228 174.418 174.700 -0.090 0.000 0.964 230 T CA -0.698 61.380 62.100 -0.037 0.000 1.085 230 T CB 0.187 69.097 68.868 0.069 0.000 0.921 230 T HN 0.633 nan 8.240 nan 0.000 0.502 231 N N 2.340 120.901 118.700 -0.231 0.000 2.707 231 N HA 0.355 5.455 4.740 0.601 0.000 0.235 231 N C -0.299 175.055 175.510 -0.259 0.000 1.028 231 N CA -0.676 52.282 53.050 -0.153 0.000 0.906 231 N CB 0.755 39.194 38.487 -0.081 0.000 1.131 231 N HN 0.725 nan 8.380 nan 0.000 0.509 232 H N -0.212 118.882 119.070 0.040 0.000 2.827 232 H HA 0.225 5.142 4.556 0.601 0.000 0.269 232 H C 0.942 176.272 175.328 0.003 0.000 1.031 232 H CA 0.162 56.228 56.048 0.031 0.000 1.202 232 H CB 0.912 30.688 29.762 0.023 0.000 1.511 232 H HN 0.241 nan 8.280 nan 0.000 0.517 233 K N 0.243 120.694 120.400 0.085 0.000 2.314 233 K HA 0.079 4.759 4.320 0.601 0.000 0.198 233 K C 0.363 176.955 176.600 -0.014 0.000 1.045 233 K CA 0.631 56.932 56.287 0.024 0.000 0.988 233 K CB 0.552 33.066 32.500 0.025 0.000 0.783 233 K HN 0.040 nan 8.250 nan 0.000 0.484 234 K N -0.330 120.081 120.400 0.019 0.000 2.258 234 K HA 0.238 4.919 4.320 0.601 0.000 0.236 234 K C -0.856 175.832 176.600 0.145 0.000 1.008 234 K CA -0.658 55.657 56.287 0.046 0.000 0.869 234 K CB 1.240 33.779 32.500 0.064 0.000 1.171 234 K HN -0.161 nan 8.250 nan 0.000 0.447 235 W N 1.122 122.421 121.300 -0.001 0.000 2.639 235 W HA 0.426 5.447 4.660 0.601 0.000 0.347 235 W C -0.281 176.208 176.519 -0.049 0.000 1.067 235 W CA -0.461 56.869 57.345 -0.026 0.000 1.218 235 W CB 1.524 30.978 29.460 -0.010 0.000 1.393 235 W HN 0.449 nan 8.180 nan 0.000 0.557 236 Q N 1.828 121.619 119.800 -0.016 0.000 2.391 236 Q HA 0.159 4.859 4.340 0.601 0.000 0.279 236 Q C -1.302 174.419 176.000 -0.465 0.000 1.028 236 Q CA -0.934 54.738 55.803 -0.218 0.000 0.836 236 Q CB 2.497 31.040 28.738 -0.326 0.000 1.414 236 Q HN 0.381 nan 8.270 nan 0.000 0.397 237 Y N 2.520 122.511 120.300 -0.516 0.000 2.702 237 Y HA 0.002 4.912 4.550 0.601 0.000 0.336 237 Y C 0.238 175.810 175.900 -0.547 0.000 1.235 237 Y CA 0.526 58.337 58.100 -0.482 0.000 1.492 237 Y CB 0.548 38.779 38.460 -0.382 0.000 1.308 237 Y HN 0.637 nan 8.280 nan 0.000 0.589 238 N N 4.173 122.192 118.700 -1.134 0.000 2.892 238 N HA -0.047 5.053 4.740 0.601 0.000 0.300 238 N C -1.009 173.919 175.510 -0.971 0.000 1.211 238 N CA 0.265 52.863 53.050 -0.752 0.000 1.158 238 N CB -0.491 37.770 38.487 -0.375 0.000 1.455 238 N HN 0.539 nan 8.380 nan 0.000 0.524 239 S N 2.128 117.440 115.700 -0.648 0.000 2.523 239 S HA 0.347 5.178 4.470 0.601 0.000 0.275 239 S C -1.394 173.163 174.600 -0.071 0.000 1.281 239 S CA -1.372 56.691 58.200 -0.227 0.000 1.050 239 S CB 0.926 64.133 63.200 0.012 0.000 0.937 239 S HN 0.368 nan 8.310 nan 0.000 0.492 240 P HA 0.087 nan 4.420 nan 0.000 0.241 240 P C 0.741 178.087 177.300 0.077 0.000 1.191 240 P CA 0.497 63.617 63.100 0.033 0.000 0.771 240 P CB 0.020 31.750 31.700 0.050 0.000 0.929 241 L N -1.397 119.902 121.223 0.127 0.000 2.567 241 L HA 0.141 4.842 4.340 0.601 0.000 0.225 241 L C 0.621 177.588 176.870 0.161 0.000 1.119 241 L CA 0.115 55.065 54.840 0.182 0.000 0.871 241 L CB 0.118 42.330 42.059 0.254 0.000 1.036 241 L HN -0.264 nan 8.230 nan 0.000 0.459 242 V N 0.781 120.752 119.914 0.094 0.000 2.540 242 V HA 0.389 4.869 4.120 0.601 0.000 0.302 242 V C -2.015 174.097 176.094 0.030 0.000 1.035 242 V CA -1.583 60.751 62.300 0.055 0.000 0.873 242 V CB 1.848 33.650 31.823 -0.035 0.000 0.992 242 V HN -0.029 nan 8.190 nan 0.000 0.428 243 P HA 0.240 nan 4.420 nan 0.000 0.272 243 P C -0.468 176.836 177.300 0.007 0.000 1.230 243 P CA -0.554 62.554 63.100 0.014 0.000 0.788 243 P CB 1.011 32.721 31.700 0.017 0.000 0.949 244 R N 1.654 122.135 120.500 -0.032 0.000 2.582 244 R HA 0.105 4.806 4.340 0.601 0.000 0.271 244 R C 0.698 176.962 176.300 -0.061 0.000 1.078 244 R CA -0.467 55.576 56.100 -0.095 0.000 1.127 244 R CB 0.215 30.432 30.300 -0.138 0.000 1.038 244 R HN 0.504 nan 8.270 nan 0.000 0.500 245 N N 1.793 120.447 118.700 -0.078 0.000 2.452 245 N HA -0.034 5.066 4.740 0.601 0.000 0.266 245 N C 0.344 175.842 175.510 -0.021 0.000 1.175 245 N CA 0.316 53.353 53.050 -0.022 0.000 0.945 245 N CB 1.467 39.960 38.487 0.011 0.000 1.063 245 N HN 0.679 nan 8.380 nan 0.000 0.472 246 A N 4.145 126.965 122.820 0.001 0.000 1.930 246 A HA -0.149 4.532 4.320 0.601 0.000 0.217 246 A C 1.959 179.550 177.584 0.013 0.000 1.175 246 A CA 1.309 53.347 52.037 0.002 0.000 0.627 246 A CB -0.336 18.669 19.000 0.009 0.000 0.815 246 A HN 0.878 nan 8.150 nan 0.000 0.443 247 E N -0.393 119.832 120.200 0.043 0.000 2.028 247 E HA -0.061 4.650 4.350 0.601 0.000 0.191 247 E C 0.372 176.992 176.600 0.034 0.000 0.988 247 E CA 0.775 57.205 56.400 0.051 0.000 0.799 247 E CB -0.274 29.488 29.700 0.102 0.000 0.755 247 E HN 0.663 nan 8.360 nan 0.000 0.447 248 L N -1.241 120.009 121.223 0.044 0.000 2.395 248 L HA 0.477 5.177 4.340 0.601 0.000 0.269 248 L C 0.876 177.737 176.870 -0.014 0.000 1.133 248 L CA -0.276 54.578 54.840 0.023 0.000 0.812 248 L CB 1.093 43.183 42.059 0.051 0.000 1.125 248 L HN -0.037 nan 8.230 nan 0.000 0.452 249 G N 0.804 109.592 108.800 -0.020 0.000 2.948 249 G HA2 -0.006 4.315 3.960 0.601 0.000 0.174 249 G HA3 -0.006 4.315 3.960 0.601 0.000 0.174 249 G C 0.112 174.974 174.900 -0.062 0.000 1.839 249 G CA 0.155 45.233 45.100 -0.037 0.000 0.908 249 G HN 0.762 nan 8.290 nan 0.000 0.419 250 D N 0.906 121.274 120.400 -0.053 0.000 2.706 250 D HA 0.156 5.157 4.640 0.601 0.000 0.236 250 D C 0.313 176.584 176.300 -0.048 0.000 1.231 250 D CA -0.063 53.897 54.000 -0.067 0.000 0.828 250 D CB 0.075 40.843 40.800 -0.054 0.000 1.015 250 D HN 0.133 nan 8.370 nan 0.000 0.484 251 R N 1.301 121.783 120.500 -0.031 0.000 2.345 251 R HA 0.225 4.925 4.340 0.601 0.000 0.331 251 R C 0.358 176.675 176.300 0.028 0.000 1.067 251 R CA 0.406 56.517 56.100 0.018 0.000 0.962 251 R CB 0.681 31.013 30.300 0.053 0.000 0.987 251 R HN -0.074 nan 8.270 nan 0.000 0.451 252 K N 0.694 121.107 120.400 0.023 0.000 2.443 252 K HA 0.585 5.266 4.320 0.601 0.000 0.251 252 K C -0.279 176.312 176.600 -0.016 0.000 0.972 252 K CA -0.841 55.439 56.287 -0.011 0.000 0.833 252 K CB 2.539 35.005 32.500 -0.058 0.000 1.317 252 K HN 0.593 nan 8.250 nan 0.000 0.441 253 G N 0.688 109.378 108.800 -0.183 0.000 2.658 253 G HA2 0.630 4.950 3.960 0.601 0.000 0.292 253 G HA3 0.630 4.950 3.960 0.601 0.000 0.292 253 G C -1.633 173.034 174.900 -0.389 0.000 1.320 253 G CA -0.751 44.187 45.100 -0.269 0.000 0.933 253 G HN 0.545 nan 8.290 nan 0.000 0.476 254 K N -1.079 119.145 120.400 -0.293 0.000 2.464 254 K HA 0.736 5.416 4.320 0.601 0.000 0.253 254 K C -1.174 175.302 176.600 -0.206 0.000 0.933 254 K CA -0.887 55.258 56.287 -0.237 0.000 0.801 254 K CB 2.475 34.882 32.500 -0.155 0.000 1.271 254 K HN 0.694 nan 8.250 nan 0.000 0.430 255 I N -1.971 118.496 120.570 -0.172 0.000 2.647 255 I HA 0.418 4.949 4.170 0.601 0.000 0.295 255 I C -0.624 175.449 176.117 -0.074 0.000 1.078 255 I CA -1.040 60.195 61.300 -0.108 0.000 1.048 255 I CB 1.783 39.749 38.000 -0.056 0.000 1.239 255 I HN 0.535 nan 8.210 nan 0.000 0.421 256 H N 5.470 124.523 119.070 -0.028 0.000 2.764 256 H HA 0.465 5.382 4.556 0.601 0.000 0.341 256 H C -0.326 174.969 175.328 -0.056 0.000 1.072 256 H CA 0.103 56.126 56.048 -0.042 0.000 1.444 256 H CB 1.334 31.071 29.762 -0.042 0.000 1.458 256 H HN 0.714 nan 8.280 nan 0.000 0.572 257 I N 2.517 123.120 120.570 0.056 0.000 2.460 257 I HA 0.492 5.022 4.170 0.601 0.000 0.298 257 I C -2.549 173.421 176.117 -0.245 0.000 0.989 257 I CA -2.355 58.878 61.300 -0.112 0.000 1.173 257 I CB 2.051 39.884 38.000 -0.277 0.000 1.338 257 I HN 0.272 nan 8.210 nan 0.000 0.456 258 P HA 0.287 nan 4.420 nan 0.000 0.274 258 P C -0.750 176.231 177.300 -0.532 0.000 1.256 258 P CA -0.025 62.740 63.100 -0.558 0.000 0.795 258 P CB 0.209 31.380 31.700 -0.882 0.000 1.038 259 F N -3.665 116.239 119.950 -0.076 0.000 2.807 259 F HA -0.135 4.752 4.527 0.601 0.000 0.297 259 F C -2.020 173.787 175.800 0.010 0.000 1.024 259 F CA -0.536 57.446 58.000 -0.030 0.000 1.008 259 F CB -2.946 36.037 39.000 -0.028 0.000 1.142 259 F HN 0.242 nan 8.300 nan 0.000 0.829 260 P HA 0.374 nan 4.420 nan 0.000 0.276 260 P C -0.065 177.351 177.300 0.194 0.000 1.244 260 P CA -0.585 62.592 63.100 0.129 0.000 0.801 260 P CB 1.608 33.321 31.700 0.021 0.000 1.006 261 L N 1.370 122.690 121.223 0.162 0.000 2.367 261 L HA 0.502 5.203 4.340 0.601 0.000 0.275 261 L C -0.231 176.615 176.870 -0.040 0.000 1.129 261 L CA 0.298 55.114 54.840 -0.040 0.000 0.839 261 L CB -0.304 41.684 42.059 -0.118 0.000 1.133 261 L HN 0.547 nan 8.230 nan 0.000 0.453 262 A N 3.527 126.305 122.820 -0.071 0.000 2.486 262 A HA 0.588 5.268 4.320 0.601 0.000 0.300 262 A C -1.203 176.348 177.584 -0.055 0.000 1.048 262 A CA -0.906 51.105 52.037 -0.043 0.000 0.696 262 A CB 0.986 19.976 19.000 -0.017 0.000 1.278 262 A HN 0.795 nan 8.150 nan 0.000 0.405 263 N N 0.711 119.387 118.700 -0.040 0.000 2.452 263 N HA 0.403 5.503 4.740 0.601 0.000 0.266 263 N C 0.146 175.640 175.510 -0.026 0.000 1.175 263 N CA 0.104 53.133 53.050 -0.036 0.000 0.945 263 N CB 1.074 39.545 38.487 -0.027 0.000 1.063 263 N HN 0.846 nan 8.380 nan 0.000 0.472 264 V N -0.835 119.063 119.914 -0.027 0.000 3.271 264 V HA 0.726 5.206 4.120 0.601 0.000 0.305 264 V C -0.086 176.000 176.094 -0.012 0.000 1.303 264 V CA -0.829 61.461 62.300 -0.016 0.000 1.038 264 V CB 1.447 33.261 31.823 -0.014 0.000 1.197 264 V HN 0.588 nan 8.190 nan 0.000 0.478 265 T N 0.234 114.784 114.554 -0.006 0.000 2.848 265 T HA 0.537 5.248 4.350 0.601 0.000 0.285 265 T C -0.915 173.786 174.700 0.002 0.000 0.995 265 T CA -0.081 62.016 62.100 -0.004 0.000 0.970 265 T CB 0.935 69.800 68.868 -0.005 0.000 0.976 265 T HN 0.907 nan 8.240 nan 0.000 0.441 266 c N 3.720 122.324 118.600 0.007 0.000 2.298 266 c HA 0.502 5.433 4.570 0.601 0.000 0.323 266 c C 0.701 174.796 174.090 0.008 0.000 1.284 266 c CA -0.964 55.380 56.329 0.024 0.000 1.577 266 c CB -0.027 42.511 42.510 0.047 0.000 2.249 266 c HN 0.804 nan 8.230 nan 0.000 0.497 267 R N 2.158 122.654 120.500 -0.007 0.000 2.234 267 R HA 0.513 5.213 4.340 0.601 0.000 0.324 267 R C -0.301 175.917 176.300 -0.136 0.000 1.054 267 R CA -0.104 55.955 56.100 -0.070 0.000 0.912 267 R CB 0.812 31.067 30.300 -0.074 0.000 1.030 267 R HN 0.716 nan 8.270 nan 0.000 0.455 268 V N 1.636 121.433 119.914 -0.195 0.000 2.628 268 V HA 0.643 5.124 4.120 0.601 0.000 0.306 268 V C -2.376 173.481 176.094 -0.394 0.000 1.045 268 V CA -2.840 59.249 62.300 -0.352 0.000 0.905 268 V CB 1.721 33.473 31.823 -0.117 0.000 0.997 268 V HN 0.613 nan 8.190 nan 0.000 0.436 269 P HA 0.409 nan 4.420 nan 0.000 0.281 269 P C -1.064 176.140 177.300 -0.161 0.000 1.249 269 P CA -0.448 62.464 63.100 -0.314 0.000 0.810 269 P CB 0.944 32.452 31.700 -0.320 0.000 1.008 270 K N 1.331 121.677 120.400 -0.089 0.000 2.211 270 K HA 0.553 5.233 4.320 0.601 0.000 0.275 270 K C 0.190 176.806 176.600 0.027 0.000 1.024 270 K CA -0.662 55.603 56.287 -0.037 0.000 0.887 270 K CB 1.331 33.820 32.500 -0.019 0.000 1.084 270 K HN 0.498 nan 8.250 nan 0.000 0.463 271 A N 3.532 126.348 122.820 -0.006 0.000 2.483 271 A HA 0.044 4.724 4.320 0.601 0.000 0.238 271 A C 0.211 177.928 177.584 0.222 0.000 1.070 271 A CA -0.277 51.783 52.037 0.038 0.000 0.770 271 A CB 0.109 18.961 19.000 -0.246 0.000 1.008 271 A HN 0.900 nan 8.150 nan 0.000 0.497 272 R N 2.900 123.555 120.500 0.258 0.000 2.570 272 R HA 0.042 4.743 4.340 0.601 0.000 0.277 272 R C -0.895 175.606 176.300 0.335 0.000 1.039 272 R CA -0.415 55.834 56.100 0.249 0.000 1.065 272 R CB 0.020 30.422 30.300 0.171 0.000 0.964 272 R HN 0.638 nan 8.270 nan 0.000 0.428 273 N N 4.708 123.554 118.700 0.243 0.000 2.411 273 N HA 0.067 5.167 4.740 0.601 0.000 0.261 273 N C -1.924 173.613 175.510 0.045 0.000 1.248 273 N CA -0.564 52.593 53.050 0.178 0.000 0.885 273 N CB 0.290 38.839 38.487 0.103 0.000 1.062 273 N HN 0.565 nan 8.380 nan 0.000 0.471 274 P HA 0.105 nan 4.420 nan 0.000 0.276 274 P C -0.413 176.807 177.300 -0.133 0.000 1.244 274 P CA -0.427 62.590 63.100 -0.137 0.000 0.801 274 P CB 0.318 31.799 31.700 -0.366 0.000 1.006 275 T N -1.118 113.387 114.554 -0.081 0.000 2.769 275 T HA 0.231 4.942 4.350 0.601 0.000 0.293 275 T C 0.218 174.811 174.700 -0.178 0.000 0.931 275 T CA -0.552 61.486 62.100 -0.103 0.000 1.139 275 T CB 0.071 68.908 68.868 -0.052 0.000 0.881 275 T HN 0.281 nan 8.240 nan 0.000 0.532 276 V N 4.827 124.600 119.914 -0.236 0.000 2.435 276 V HA 0.726 5.206 4.120 0.601 0.000 0.290 276 V C 0.050 175.829 176.094 -0.526 0.000 1.030 276 V CA -0.345 61.734 62.300 -0.367 0.000 0.881 276 V CB 1.738 33.355 31.823 -0.343 0.000 0.983 276 V HN 1.277 nan 8.190 nan 0.000 0.445 277 T N 3.683 117.907 114.554 -0.550 0.000 2.876 277 T HA 0.692 5.403 4.350 0.601 0.000 0.289 277 T C -0.982 173.394 174.700 -0.540 0.000 1.014 277 T CA -0.523 61.267 62.100 -0.517 0.000 0.986 277 T CB 1.303 70.016 68.868 -0.258 0.000 1.021 277 T HN 0.486 nan 8.240 nan 0.000 0.458 278 Y N 0.434 120.684 120.300 -0.084 0.000 2.496 278 Y HA 0.771 5.683 4.550 0.603 0.000 0.331 278 Y C 0.987 176.846 175.900 -0.068 0.000 1.140 278 Y CA -0.817 57.231 58.100 -0.087 0.000 1.166 278 Y CB 2.214 40.643 38.460 -0.052 0.000 1.249 278 Y HN 1.162 nan 8.280 nan 0.000 0.479 279 G N 0.254 109.119 108.800 0.107 0.000 2.788 279 G HA2 0.381 4.702 3.960 0.601 0.000 0.293 279 G HA3 0.381 4.702 3.960 0.601 0.000 0.293 279 G C -1.730 173.185 174.900 0.026 0.000 1.392 279 G CA -1.361 43.762 45.100 0.039 0.000 0.810 279 G HN 0.438 nan 8.290 nan 0.000 0.508 280 K N 2.010 122.416 120.400 0.010 0.000 2.315 280 K HA 0.058 4.738 4.320 0.601 0.000 0.281 280 K C 0.087 176.686 176.600 -0.002 0.000 1.086 280 K CA 0.098 56.388 56.287 0.005 0.000 1.042 280 K CB -0.114 32.387 32.500 0.002 0.000 0.949 280 K HN 0.520 nan 8.250 nan 0.000 0.450 281 N N 2.568 121.269 118.700 0.000 0.000 2.721 281 N HA -0.248 4.852 4.740 0.601 0.000 0.249 281 N C -0.668 174.827 175.510 -0.025 0.000 1.072 281 N CA 1.059 54.106 53.050 -0.005 0.000 0.710 281 N CB -0.598 37.890 38.487 0.001 0.000 0.993 281 N HN 0.683 nan 8.380 nan 0.000 0.547 282 Q N -0.055 119.725 119.800 -0.032 0.000 2.340 282 Q HA 0.588 5.288 4.340 0.601 0.000 0.276 282 Q C -1.809 174.147 176.000 -0.073 0.000 1.048 282 Q CA -0.574 55.190 55.803 -0.064 0.000 0.832 282 Q CB 2.781 31.485 28.738 -0.056 0.000 1.373 282 Q HN 0.058 nan 8.270 nan 0.000 0.409 283 V N 5.070 124.892 119.914 -0.154 0.000 2.531 283 V HA 0.577 5.058 4.120 0.601 0.000 0.301 283 V C -1.370 174.569 176.094 -0.259 0.000 1.034 283 V CA -0.548 61.619 62.300 -0.222 0.000 0.865 283 V CB 1.697 33.258 31.823 -0.438 0.000 0.995 283 V HN 0.705 nan 8.190 nan 0.000 0.424 284 I N 7.450 127.865 120.570 -0.259 0.000 2.362 284 I HA 0.540 5.071 4.170 0.601 0.000 0.289 284 I C -0.034 175.916 176.117 -0.280 0.000 0.994 284 I CA -0.066 61.089 61.300 -0.242 0.000 1.158 284 I CB 1.771 39.659 38.000 -0.188 0.000 1.315 284 I HN 0.452 nan 8.210 nan 0.000 0.451 285 M N 6.691 126.130 119.600 -0.269 0.000 2.253 285 M HA 0.422 5.263 4.480 0.601 0.000 0.314 285 M C -1.108 175.034 176.300 -0.264 0.000 1.019 285 M CA -0.718 54.412 55.300 -0.282 0.000 0.932 285 M CB 2.191 34.603 32.600 -0.313 0.000 1.606 285 M HN 0.351 nan 8.290 nan 0.000 0.430 286 L N 5.405 126.494 121.223 -0.224 0.000 2.314 286 L HA 0.470 5.170 4.340 0.601 0.000 0.275 286 L C -1.030 175.698 176.870 -0.236 0.000 1.068 286 L CA -0.034 54.686 54.840 -0.201 0.000 0.894 286 L CB 0.236 42.256 42.059 -0.064 0.000 1.275 286 L HN 0.603 nan 8.230 nan 0.000 0.432 287 L N 4.775 125.763 121.223 -0.391 0.000 2.380 287 L HA 0.206 4.906 4.340 0.601 0.000 0.273 287 L C -0.859 175.795 176.870 -0.361 0.000 1.138 287 L CA 0.027 54.603 54.840 -0.439 0.000 0.832 287 L CB 0.238 41.932 42.059 -0.608 0.000 1.124 287 L HN 0.465 nan 8.230 nan 0.000 0.454 288 Y N 3.112 123.405 120.300 -0.012 0.000 2.662 288 Y HA 0.297 5.230 4.550 0.639 0.000 0.358 288 Y C -2.103 173.908 175.900 0.185 0.000 1.041 288 Y CA -2.034 56.115 58.100 0.083 0.000 1.184 288 Y CB 0.692 39.182 38.460 0.050 0.000 1.114 288 Y HN 0.418 nan 8.280 nan 0.000 0.650 289 P HA 0.204 nan 4.420 nan 0.000 0.284 289 P C -0.094 177.282 177.300 0.128 0.000 1.253 289 P CA -0.211 63.028 63.100 0.232 0.000 0.800 289 P CB 1.922 33.765 31.700 0.240 0.000 0.961 290 D N 0.084 120.486 120.400 0.002 0.000 2.327 290 D HA 0.006 5.007 4.640 0.601 0.000 0.205 290 D C 0.623 177.028 176.300 0.175 0.000 0.989 290 D CA 1.032 55.092 54.000 0.100 0.000 0.873 290 D CB 0.326 41.223 40.800 0.162 0.000 0.955 290 D HN 0.638 nan 8.370 nan 0.000 0.515 291 H N -1.464 117.718 119.070 0.187 0.000 3.008 291 H HA 0.366 5.285 4.556 0.606 0.000 0.354 291 H C -3.153 172.273 175.328 0.164 0.000 1.252 291 H CA -2.191 53.967 56.048 0.184 0.000 1.117 291 H CB 0.424 30.297 29.762 0.185 0.000 1.857 291 H HN -0.365 nan 8.280 nan 0.000 0.547 292 P HA 0.062 nan 4.420 nan 0.000 0.260 292 P C -0.541 177.020 177.300 0.435 0.000 1.185 292 P CA 0.590 63.873 63.100 0.304 0.000 0.763 292 P CB 0.252 32.059 31.700 0.177 0.000 0.776 293 T N 4.397 119.086 114.554 0.224 0.000 2.812 293 T HA 0.363 5.073 4.350 0.601 0.000 0.282 293 T C -0.079 174.389 174.700 -0.386 0.000 0.990 293 T CA -0.613 61.366 62.100 -0.202 0.000 0.960 293 T CB 0.776 69.180 68.868 -0.773 0.000 0.948 293 T HN 0.213 nan 8.240 nan 0.000 0.438 294 L N 4.393 125.112 121.223 -0.840 0.000 2.360 294 L HA 0.442 5.142 4.340 0.601 0.000 0.276 294 L C -0.574 176.049 176.870 -0.412 0.000 1.121 294 L CA -0.496 53.738 54.840 -1.009 0.000 0.845 294 L CB 0.365 41.646 42.059 -1.297 0.000 1.143 294 L HN 0.404 nan 8.230 nan 0.000 0.452 295 L N 5.685 126.814 121.223 -0.157 0.000 2.316 295 L HA 0.503 5.203 4.340 0.601 0.000 0.280 295 L C -0.611 176.269 176.870 0.017 0.000 1.006 295 L CA -0.046 54.878 54.840 0.140 0.000 0.836 295 L CB 1.426 43.694 42.059 0.349 0.000 1.221 295 L HN 0.757 nan 8.230 nan 0.000 0.418 296 S N 4.698 120.416 115.700 0.030 0.000 2.542 296 S HA 0.838 5.669 4.470 0.601 0.000 0.293 296 S C -1.044 173.595 174.600 0.064 0.000 1.089 296 S CA -0.577 57.554 58.200 -0.116 0.000 0.961 296 S CB 2.136 65.309 63.200 -0.044 0.000 1.062 296 S HN 0.580 nan 8.310 nan 0.000 0.483 297 Y N -0.811 119.407 120.300 -0.137 0.000 2.581 297 Y HA 0.859 5.766 4.550 0.595 0.000 0.337 297 Y C -0.819 175.071 175.900 -0.016 0.000 1.108 297 Y CA -1.324 56.752 58.100 -0.039 0.000 1.033 297 Y CB 1.235 39.676 38.460 -0.031 0.000 1.318 297 Y HN 1.075 nan 8.280 nan 0.000 0.459 298 R N 0.928 121.545 120.500 0.195 0.000 2.680 298 R HA 0.560 5.260 4.340 0.601 0.000 0.269 298 R C -1.826 174.542 176.300 0.114 0.000 1.026 298 R CA -1.006 55.182 56.100 0.146 0.000 0.889 298 R CB 1.426 31.825 30.300 0.165 0.000 1.241 298 R HN 0.611 nan 8.270 nan 0.000 0.463 299 N N 2.180 120.935 118.700 0.091 0.000 2.499 299 N HA 0.189 5.289 4.740 0.601 0.000 0.281 299 N C -0.167 175.371 175.510 0.048 0.000 1.098 299 N CA -0.154 52.932 53.050 0.059 0.000 0.979 299 N CB 1.192 39.714 38.487 0.059 0.000 1.121 299 N HN 0.614 nan 8.380 nan 0.000 0.466 300 M N 1.609 121.229 119.600 0.033 0.000 3.310 300 M HA 0.206 5.047 4.480 0.601 0.000 0.233 300 M C 0.806 177.154 176.300 0.080 0.000 1.267 300 M CA -0.275 55.059 55.300 0.056 0.000 1.301 300 M CB -0.043 32.591 32.600 0.057 0.000 1.186 300 M HN 0.561 nan 8.290 nan 0.000 0.515 301 G N -0.452 108.387 108.800 0.064 0.000 3.166 301 G HA2 0.234 4.554 3.960 0.601 0.000 0.267 301 G HA3 0.234 4.554 3.960 0.601 0.000 0.267 301 G C 0.044 174.972 174.900 0.048 0.000 1.256 301 G CA -0.324 44.812 45.100 0.061 0.000 0.859 301 G HN 0.321 nan 8.290 nan 0.000 0.590 302 E N -0.708 119.517 120.200 0.041 0.000 2.106 302 E HA -0.075 4.635 4.350 0.601 0.000 0.192 302 E C 0.229 176.848 176.600 0.032 0.000 0.984 302 E CA 0.889 57.309 56.400 0.033 0.000 0.806 302 E CB 0.173 29.890 29.700 0.029 0.000 0.750 302 E HN 0.306 nan 8.360 nan 0.000 0.458 303 E N 0.388 120.609 120.200 0.035 0.000 2.070 303 E HA 0.086 4.797 4.350 0.601 0.000 0.261 303 E C -1.897 174.730 176.600 0.044 0.000 0.926 303 E CA -1.977 54.444 56.400 0.036 0.000 0.760 303 E CB 1.256 30.976 29.700 0.033 0.000 1.133 303 E HN 0.020 nan 8.360 nan 0.000 0.420 304 P HA -0.045 nan 4.420 nan 0.000 0.218 304 P C -0.454 176.889 177.300 0.072 0.000 1.152 304 P CA 0.415 63.552 63.100 0.061 0.000 0.826 304 P CB 0.039 31.775 31.700 0.060 0.000 0.790 305 N N -1.207 117.532 118.700 0.064 0.000 2.608 305 N HA -0.251 4.849 4.740 0.601 0.000 0.273 305 N C -0.886 174.642 175.510 0.031 0.000 1.133 305 N CA 0.129 53.209 53.050 0.050 0.000 0.726 305 N CB -2.132 36.380 38.487 0.042 0.000 0.890 305 N HN 0.196 nan 8.380 nan 0.000 0.548 306 Y N 1.920 122.173 120.300 -0.079 0.000 2.526 306 Y HA 0.308 5.222 4.550 0.605 0.000 0.330 306 Y C 0.001 175.768 175.900 -0.221 0.000 1.156 306 Y CA 0.347 58.360 58.100 -0.146 0.000 1.419 306 Y CB 0.586 38.983 38.460 -0.105 0.000 1.250 306 Y HN 0.288 nan 8.280 nan 0.000 0.540 307 Q N 5.909 125.062 119.800 -1.077 0.000 2.305 307 Q HA 0.265 4.966 4.340 0.601 0.000 0.271 307 Q C -1.381 173.890 176.000 -1.216 0.000 1.046 307 Q CA -0.781 54.425 55.803 -0.996 0.000 0.798 307 Q CB 2.248 30.461 28.738 -0.875 0.000 1.286 307 Q HN 0.880 nan 8.270 nan 0.000 0.435 308 E N 0.457 120.220 120.200 -0.727 0.000 2.293 308 E HA 0.681 5.391 4.350 0.601 0.000 0.270 308 E C -1.095 175.382 176.600 -0.204 0.000 0.879 308 E CA -0.874 55.247 56.400 -0.465 0.000 0.756 308 E CB 2.250 31.758 29.700 -0.319 0.000 1.208 308 E HN 0.494 nan 8.360 nan 0.000 0.428 309 E N 2.035 122.151 120.200 -0.139 0.000 2.321 309 E HA 0.257 4.967 4.350 0.601 0.000 0.281 309 E C -1.690 174.899 176.600 -0.019 0.000 0.910 309 E CA -0.972 55.419 56.400 -0.016 0.000 0.770 309 E CB 0.873 30.594 29.700 0.035 0.000 1.225 309 E HN 0.530 nan 8.360 nan 0.000 0.417 310 W N 3.070 124.385 121.300 0.024 0.000 2.507 310 W HA 0.315 5.326 4.660 0.585 0.000 0.334 310 W C -0.358 176.179 176.519 0.031 0.000 1.165 310 W CA -0.445 56.915 57.345 0.025 0.000 1.460 310 W CB 1.125 30.591 29.460 0.009 0.000 1.404 310 W HN 0.303 nan 8.180 nan 0.000 0.435 311 V N 6.595 126.657 119.914 0.247 0.000 2.470 311 V HA -0.041 4.439 4.120 0.601 0.000 0.276 311 V C 0.957 177.162 176.094 0.185 0.000 1.040 311 V CA -0.071 62.347 62.300 0.196 0.000 1.008 311 V CB 1.026 33.046 31.823 0.328 0.000 0.990 311 V HN 0.607 nan 8.190 nan 0.000 0.477 312 M N 3.429 123.064 119.600 0.059 0.000 2.557 312 M HA 0.203 5.044 4.480 0.601 0.000 0.262 312 M C 0.837 177.213 176.300 0.126 0.000 1.168 312 M CA 1.277 56.637 55.300 0.100 0.000 1.194 312 M CB -0.396 32.275 32.600 0.119 0.000 1.311 312 M HN 0.925 nan 8.290 nan 0.000 0.489 313 H N -0.871 118.260 119.070 0.101 0.000 3.218 313 H HA 0.430 4.979 4.556 -0.011 0.000 0.303 313 H C -0.772 174.562 175.328 0.009 0.000 1.605 313 H CA -0.963 55.124 56.048 0.066 0.000 1.298 313 H CB 1.033 30.824 29.762 0.048 0.000 1.856 313 H HN -0.138 nan 8.280 nan 0.000 0.656 314 K N 1.333 121.824 120.400 0.151 0.000 2.437 314 K HA -0.001 4.680 4.320 0.601 0.000 0.277 314 K C -0.601 175.942 176.600 -0.094 0.000 1.073 314 K CA 0.535 56.757 56.287 -0.108 0.000 1.105 314 K CB 0.194 32.611 32.500 -0.139 0.000 0.881 314 K HN 0.560 nan 8.250 nan 0.000 0.475 315 K N 3.620 123.891 120.400 -0.215 0.000 2.525 315 K HA 0.125 4.805 4.320 0.601 0.000 0.254 315 K C -1.614 174.857 176.600 -0.214 0.000 0.934 315 K CA -0.667 55.516 56.287 -0.173 0.000 0.802 315 K CB 1.683 34.088 32.500 -0.158 0.000 1.295 315 K HN 0.611 nan 8.250 nan 0.000 0.433 316 E N 3.143 123.243 120.200 -0.167 0.000 2.156 316 E HA 0.292 5.003 4.350 0.601 0.000 0.279 316 E C -1.035 175.473 176.600 -0.154 0.000 0.965 316 E CA -0.838 55.460 56.400 -0.169 0.000 0.789 316 E CB 1.391 31.011 29.700 -0.133 0.000 1.098 316 E HN 0.398 nan 8.360 nan 0.000 0.397 317 V N 1.713 121.516 119.914 -0.184 0.000 2.448 317 V HA 0.518 4.999 4.120 0.601 0.000 0.295 317 V C -0.390 175.584 176.094 -0.200 0.000 1.025 317 V CA -0.888 61.303 62.300 -0.182 0.000 0.859 317 V CB 1.496 33.203 31.823 -0.194 0.000 0.988 317 V HN 0.349 nan 8.190 nan 0.000 0.431 318 V N 6.428 126.235 119.914 -0.178 0.000 2.328 318 V HA 0.518 4.999 4.120 0.601 0.000 0.278 318 V C -0.241 175.724 176.094 -0.214 0.000 1.021 318 V CA -0.192 62.003 62.300 -0.174 0.000 0.838 318 V CB 0.949 32.700 31.823 -0.121 0.000 0.999 318 V HN 0.767 nan 8.190 nan 0.000 0.447 319 L N 4.178 125.244 121.223 -0.261 0.000 2.346 319 L HA 0.616 5.316 4.340 0.601 0.000 0.274 319 L C 0.471 177.216 176.870 -0.209 0.000 1.007 319 L CA 0.144 54.794 54.840 -0.316 0.000 0.818 319 L CB 2.441 44.224 42.059 -0.460 0.000 1.284 319 L HN 0.563 nan 8.230 nan 0.000 0.424 320 T N 1.890 116.352 114.554 -0.153 0.000 2.806 320 T HA 0.497 5.207 4.350 0.601 0.000 0.290 320 T C -0.296 174.361 174.700 -0.072 0.000 0.966 320 T CA -0.423 61.624 62.100 -0.087 0.000 1.060 320 T CB 1.097 69.937 68.868 -0.047 0.000 0.927 320 T HN 0.221 nan 8.240 nan 0.000 0.485 321 V N 7.028 126.910 119.914 -0.054 0.000 2.311 321 V HA 0.333 4.813 4.120 0.601 0.000 0.275 321 V C -1.900 174.195 176.094 0.002 0.000 1.022 321 V CA -1.777 60.504 62.300 -0.031 0.000 0.830 321 V CB 0.731 32.533 31.823 -0.034 0.000 1.012 321 V HN 0.730 nan 8.190 nan 0.000 0.452 322 P HA 0.297 nan 4.420 nan 0.000 0.282 322 P C 0.958 178.299 177.300 0.068 0.000 1.287 322 P CA -0.298 62.824 63.100 0.036 0.000 0.792 322 P CB 0.789 32.511 31.700 0.037 0.000 1.163 323 T N -0.628 113.973 114.554 0.078 0.000 2.759 323 T HA -0.169 4.542 4.350 0.601 0.000 0.269 323 T C 1.492 176.293 174.700 0.168 0.000 1.042 323 T CA 1.631 63.796 62.100 0.109 0.000 1.140 323 T CB -0.586 68.328 68.868 0.076 0.000 0.864 323 T HN 0.604 nan 8.240 nan 0.000 0.455 324 E N 1.801 122.085 120.200 0.140 0.000 2.204 324 E HA 0.155 4.865 4.350 0.601 0.000 0.194 324 E C 1.230 177.968 176.600 0.231 0.000 0.989 324 E CA 0.795 57.298 56.400 0.172 0.000 0.824 324 E CB -0.463 29.303 29.700 0.110 0.000 0.756 324 E HN 0.556 nan 8.360 nan 0.000 0.477 325 G N 0.497 109.357 108.800 0.101 0.000 2.515 325 G HA2 0.094 4.415 3.960 0.601 0.000 0.686 325 G HA3 0.094 4.415 3.960 0.601 0.000 0.686 325 G C -1.765 173.023 174.900 -0.187 0.000 1.274 325 G CA -0.375 44.599 45.100 -0.210 0.000 0.874 325 G HN 0.267 nan 8.290 nan 0.000 0.631 326 L N 0.189 121.248 121.223 -0.273 0.000 2.409 326 L HA 0.803 5.504 4.340 0.601 0.000 0.272 326 L C -0.101 176.714 176.870 -0.092 0.000 0.980 326 L CA -0.616 54.168 54.840 -0.092 0.000 0.826 326 L CB 1.847 43.902 42.059 -0.007 0.000 1.268 326 L HN 0.762 nan 8.230 nan 0.000 0.407 327 E N 3.969 124.153 120.200 -0.027 0.000 2.134 327 E HA 0.561 5.271 4.350 0.601 0.000 0.278 327 E C -1.631 175.041 176.600 0.120 0.000 0.959 327 E CA -0.643 55.752 56.400 -0.009 0.000 0.783 327 E CB 1.482 31.168 29.700 -0.024 0.000 1.095 327 E HN 0.503 nan 8.360 nan 0.000 0.399 328 V N 3.827 123.844 119.914 0.171 0.000 2.448 328 V HA 0.349 4.829 4.120 0.601 0.000 0.295 328 V C -0.289 175.888 176.094 0.139 0.000 1.025 328 V CA -0.726 61.726 62.300 0.254 0.000 0.859 328 V CB 1.928 33.993 31.823 0.403 0.000 0.988 328 V HN 0.697 nan 8.190 nan 0.000 0.431 329 T N 4.755 119.380 114.554 0.117 0.000 2.791 329 T HA 0.291 5.002 4.350 0.601 0.000 0.288 329 T C -0.694 174.082 174.700 0.127 0.000 0.999 329 T CA -0.187 61.916 62.100 0.005 0.000 0.952 329 T CB 0.771 69.629 68.868 -0.017 0.000 0.938 329 T HN 0.793 nan 8.240 nan 0.000 0.444 330 W N 4.785 126.012 121.300 -0.122 0.000 2.309 330 W HA 0.431 5.443 4.660 0.587 0.000 0.332 330 W C 0.611 177.100 176.519 -0.049 0.000 0.962 330 W CA -0.344 56.992 57.345 -0.015 0.000 1.497 330 W CB 0.119 29.684 29.460 0.175 0.000 1.308 330 W HN 1.069 nan 8.180 nan 0.000 0.384 331 G N 4.861 113.397 108.800 -0.440 0.000 2.556 331 G HA2 -0.402 3.919 3.960 0.601 0.000 0.283 331 G HA3 -0.402 3.919 3.960 0.601 0.000 0.283 331 G C 0.743 175.498 174.900 -0.241 0.000 1.177 331 G CA 0.684 45.511 45.100 -0.455 0.000 0.978 331 G HN 0.571 nan 8.290 nan 0.000 0.554 332 N N 2.301 120.890 118.700 -0.185 0.000 2.398 332 N HA 0.025 5.125 4.740 0.601 0.000 0.188 332 N C 0.674 176.122 175.510 -0.104 0.000 1.122 332 N CA 0.224 53.204 53.050 -0.116 0.000 0.866 332 N CB -0.244 38.189 38.487 -0.090 0.000 0.970 332 N HN 0.468 nan 8.380 nan 0.000 0.462 333 N N 1.823 120.458 118.700 -0.109 0.000 2.415 333 N HA 0.000 5.101 4.740 0.601 0.000 0.248 333 N C 0.321 175.735 175.510 -0.161 0.000 1.271 333 N CA 0.225 53.223 53.050 -0.086 0.000 0.913 333 N CB 0.886 39.363 38.487 -0.017 0.000 1.129 333 N HN 0.045 nan 8.380 nan 0.000 0.444 334 E N 1.789 121.907 120.200 -0.137 0.000 2.392 334 E HA 0.117 4.827 4.350 0.601 0.000 0.264 334 E C -1.931 174.496 176.600 -0.289 0.000 1.024 334 E CA -1.273 55.041 56.400 -0.143 0.000 0.903 334 E CB 0.022 29.686 29.700 -0.058 0.000 0.963 334 E HN 0.336 nan 8.360 nan 0.000 0.432 335 P HA -0.015 nan 4.420 nan 0.000 0.267 335 P C -0.859 176.311 177.300 -0.216 0.000 1.209 335 P CA 0.276 63.225 63.100 -0.251 0.000 0.763 335 P CB -0.037 31.597 31.700 -0.111 0.000 0.816 336 Y N 1.808 122.078 120.300 -0.051 0.000 2.319 336 Y HA 0.308 5.217 4.550 0.597 0.000 0.328 336 Y C 1.311 176.980 175.900 -0.385 0.000 1.133 336 Y CA -0.064 57.908 58.100 -0.215 0.000 1.265 336 Y CB 0.712 39.048 38.460 -0.206 0.000 1.218 336 Y HN 0.192 nan 8.280 nan 0.000 0.508 337 K N 3.168 123.334 120.400 -0.389 0.000 2.244 337 K HA 0.501 5.181 4.320 0.601 0.000 0.260 337 K C -1.706 174.391 176.600 -0.839 0.000 0.951 337 K CA -0.804 55.128 56.287 -0.593 0.000 0.826 337 K CB 1.348 33.525 32.500 -0.537 0.000 1.108 337 K HN 0.528 nan 8.250 nan 0.000 0.433 338 Y N 1.275 121.254 120.300 -0.535 0.000 2.409 338 Y HA 0.425 5.336 4.550 0.602 0.000 0.343 338 Y C -0.568 175.033 175.900 -0.498 0.000 0.973 338 Y CA -0.713 57.183 58.100 -0.339 0.000 1.064 338 Y CB 1.527 39.895 38.460 -0.154 0.000 1.207 338 Y HN 0.392 nan 8.280 nan 0.000 0.452 339 W N 3.869 125.232 121.300 0.104 0.000 2.883 339 W HA 0.421 5.444 4.660 0.604 0.000 0.335 339 W C -2.517 174.001 176.519 -0.001 0.000 1.083 339 W CA -1.764 55.605 57.345 0.040 0.000 1.233 339 W CB 2.141 31.608 29.460 0.011 0.000 1.412 339 W HN 0.371 nan 8.180 nan 0.000 0.490 340 P HA 0.164 nan 4.420 nan 0.000 0.281 340 P C -0.198 177.149 177.300 0.078 0.000 1.249 340 P CA -0.218 62.940 63.100 0.096 0.000 0.810 340 P CB 1.314 33.056 31.700 0.070 0.000 1.008 341 Q N 0.793 120.612 119.800 0.030 0.000 2.492 341 Q HA 0.265 4.965 4.340 0.601 0.000 0.238 341 Q C 0.337 176.345 176.000 0.014 0.000 1.045 341 Q CA -0.232 55.579 55.803 0.014 0.000 0.934 341 Q CB 0.247 28.983 28.738 -0.003 0.000 1.276 341 Q HN 0.355 nan 8.270 nan 0.000 0.521 342 L N 0.000 121.225 121.223 0.004 0.000 2.949 342 L HA 0.000 4.700 4.340 0.601 0.000 0.249 342 L CA 0.000 54.841 54.840 0.002 0.000 0.813 342 L CB 0.000 42.061 42.059 0.004 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502