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 2e8a_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAAAIGIDLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVALN PQNTVFDAKR LIGRKFGDPV VQSDMKHWPF QVINDGDKPK DATA SEQUENCE VQVSYKGETK AFYPEEISSM VLTKMKEIAE AYLGYPVTNA VITVPAYFND DATA SEQUENCE SQRQATKDAG VIAGLNVLRI INEPTAAAIA YGLDRTGKGE RNVLIFDLGG DATA SEQUENCE GTFDVSILTI DDGIFEVKAT AGDTHLGGED FDNRLVNHFV EEFKRKHKKD DATA SEQUENCE ISQNKRAVRR LRTACERAKR TLSSSTQASL EIDSLFEGID FYTSITRARF DATA SEQUENCE EELCSDLFRS TLEPVEKALR DAKLDKAQIH DLVLVGGSTR IPKVQKLLQD DATA SEQUENCE FFNGRDLNKS INPDEAVAYG AAVQAAILMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.535 176.600 -0.108 0.000 0.988 3 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 3 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 4 A N 2.303 125.037 122.820 -0.143 0.000 2.462 4 A HA 0.622 4.937 4.320 -0.009 0.000 0.243 4 A C 0.414 178.022 177.584 0.040 0.000 1.076 4 A CA 0.308 52.242 52.037 -0.171 0.000 0.773 4 A CB 0.128 19.050 19.000 -0.131 0.000 1.010 4 A HN 0.541 nan 8.150 nan 0.000 0.493 5 A N 1.302 124.232 122.820 0.183 0.000 2.407 5 A HA 0.583 4.897 4.320 -0.009 0.000 0.248 5 A C 0.734 178.397 177.584 0.131 0.000 1.082 5 A CA 0.277 52.406 52.037 0.153 0.000 0.785 5 A CB -0.030 19.072 19.000 0.170 0.000 1.020 5 A HN 2.086 nan 8.150 nan 0.000 0.489 6 A N 1.192 124.063 122.820 0.086 0.000 2.279 6 A HA 0.698 5.012 4.320 -0.009 0.000 0.303 6 A C 0.186 177.804 177.584 0.055 0.000 1.108 6 A CA -0.464 51.609 52.037 0.061 0.000 0.830 6 A CB 0.183 19.206 19.000 0.037 0.000 1.106 6 A HN 1.312 nan 8.150 nan 0.000 0.493 7 I N -1.438 119.155 120.570 0.038 0.000 2.863 7 I HA 0.864 5.029 4.170 -0.009 0.000 0.311 7 I C 0.240 176.364 176.117 0.013 0.000 1.026 7 I CA -1.053 60.260 61.300 0.023 0.000 1.077 7 I CB 2.213 40.221 38.000 0.013 0.000 1.262 7 I HN 0.584 nan 8.210 nan 0.000 0.461 8 G N 4.169 112.972 108.800 0.004 0.000 2.416 8 G HA2 0.721 4.676 3.960 -0.009 0.000 0.324 8 G HA3 0.721 4.676 3.960 -0.009 0.000 0.324 8 G C -0.998 173.901 174.900 -0.002 0.000 1.194 8 G CA -0.641 44.459 45.100 0.001 0.000 0.922 8 G HN 0.583 nan 8.290 nan 0.000 0.467 9 I N 1.853 122.421 120.570 -0.003 0.000 2.447 9 I HA 0.194 4.358 4.170 -0.009 0.000 0.287 9 I C -1.207 174.907 176.117 -0.005 0.000 1.023 9 I CA -0.836 60.462 61.300 -0.002 0.000 1.083 9 I CB 2.423 40.423 38.000 -0.001 0.000 1.245 9 I HN 0.386 nan 8.210 nan 0.000 0.434 10 D N 7.115 127.516 120.400 0.002 0.000 2.380 10 D HA 0.212 4.847 4.640 -0.009 0.000 0.230 10 D C -0.861 175.444 176.300 0.007 0.000 1.154 10 D CA -0.326 53.674 54.000 -0.001 0.000 0.859 10 D CB 1.171 41.979 40.800 0.014 0.000 1.045 10 D HN 0.259 nan 8.370 nan 0.000 0.495 11 L N 5.052 126.272 121.223 -0.005 0.000 2.315 11 L HA 0.583 4.917 4.340 -0.009 0.000 0.278 11 L C 0.333 177.209 176.870 0.010 0.000 1.088 11 L CA -0.257 54.587 54.840 0.008 0.000 0.899 11 L CB 0.568 42.632 42.059 0.009 0.000 1.277 11 L HN 0.403 nan 8.230 nan 0.000 0.431 12 G N 2.082 110.905 108.800 0.038 0.000 2.504 12 G HA2 0.352 4.306 3.960 -0.009 0.000 0.288 12 G HA3 0.352 4.306 3.960 -0.009 0.000 0.288 12 G C 0.562 175.505 174.900 0.071 0.000 1.182 12 G CA 0.069 45.202 45.100 0.055 0.000 0.894 12 G HN 0.580 nan 8.290 nan 0.000 0.521 13 T N -0.099 114.508 114.554 0.087 0.000 2.746 13 T HA -0.151 4.193 4.350 -0.009 0.000 0.267 13 T C 2.546 177.316 174.700 0.117 0.000 1.039 13 T CA 2.300 64.467 62.100 0.111 0.000 1.142 13 T CB -0.219 68.728 68.868 0.132 0.000 0.866 13 T HN 0.727 nan 8.240 nan 0.000 0.444 14 T N -2.303 112.336 114.554 0.143 0.000 2.999 14 T HA 0.261 4.606 4.350 -0.009 0.000 0.247 14 T C -0.006 174.661 174.700 -0.056 0.000 1.012 14 T CA -0.265 61.908 62.100 0.121 0.000 1.048 14 T CB 0.059 69.065 68.868 0.229 0.000 1.020 14 T HN 0.273 nan 8.240 nan 0.000 0.478 15 Y N 0.911 121.268 120.300 0.095 0.000 2.492 15 Y HA 0.707 5.251 4.550 -0.009 0.000 0.346 15 Y C -0.245 175.682 175.900 0.044 0.000 0.997 15 Y CA -1.033 57.108 58.100 0.067 0.000 1.025 15 Y CB 2.637 41.124 38.460 0.046 0.000 1.263 15 Y HN 0.041 nan 8.280 nan 0.000 0.454 16 S N 1.091 116.891 115.700 0.168 0.000 2.607 16 S HA 0.744 5.208 4.470 -0.009 0.000 0.303 16 S C -1.337 173.316 174.600 0.088 0.000 1.086 16 S CA -0.644 57.613 58.200 0.096 0.000 0.995 16 S CB 1.953 65.182 63.200 0.048 0.000 1.084 16 S HN 0.740 nan 8.310 nan 0.000 0.507 17 C N 1.834 121.165 119.300 0.052 0.000 2.985 17 C HA 0.833 5.287 4.460 -0.009 0.000 0.314 17 C C -0.981 174.016 174.990 0.010 0.000 1.215 17 C CA -0.298 58.739 59.018 0.032 0.000 1.414 17 C CB 0.850 28.612 27.740 0.036 0.000 1.842 17 C HN 0.735 nan 8.230 nan 0.000 0.477 18 V N 4.742 124.650 119.914 -0.010 0.000 2.656 18 V HA 0.965 5.079 4.120 -0.009 0.000 0.307 18 V C 0.125 176.190 176.094 -0.048 0.000 1.051 18 V CA 0.773 63.059 62.300 -0.022 0.000 0.893 18 V CB 1.769 33.577 31.823 -0.024 0.000 0.999 18 V HN 1.308 nan 8.190 nan 0.000 0.426 19 G N 3.379 112.152 108.800 -0.045 0.000 2.605 19 G HA2 0.726 4.681 3.960 -0.009 0.000 0.296 19 G HA3 0.726 4.681 3.960 -0.009 0.000 0.296 19 G C -1.753 173.112 174.900 -0.058 0.000 1.304 19 G CA -0.553 44.500 45.100 -0.080 0.000 0.941 19 G HN 1.232 nan 8.290 nan 0.000 0.475 20 V N 0.600 120.469 119.914 -0.075 0.000 2.851 20 V HA 0.684 4.798 4.120 -0.009 0.000 0.307 20 V C -1.777 174.302 176.094 -0.025 0.000 1.129 20 V CA -1.041 61.251 62.300 -0.014 0.000 0.932 20 V CB 1.784 33.613 31.823 0.010 0.000 1.024 20 V HN 0.771 nan 8.190 nan 0.000 0.426 21 F N 6.255 126.153 119.950 -0.088 0.000 2.404 21 F HA 0.676 5.198 4.527 -0.010 0.000 0.358 21 F C -0.092 175.671 175.800 -0.062 0.000 1.120 21 F CA 0.359 58.303 58.000 -0.095 0.000 1.144 21 F CB 0.728 39.680 39.000 -0.080 0.000 1.133 21 F HN 0.637 nan 8.300 nan 0.000 0.495 22 Q N 5.056 124.534 119.800 -0.536 0.000 2.289 22 Q HA 0.231 4.566 4.340 -0.009 0.000 0.270 22 Q C -0.986 174.764 176.000 -0.418 0.000 1.038 22 Q CA -0.904 54.673 55.803 -0.377 0.000 0.812 22 Q CB 1.369 29.959 28.738 -0.248 0.000 1.300 22 Q HN 0.897 nan 8.270 nan 0.000 0.427 23 H N 1.889 120.840 119.070 -0.198 0.000 2.680 23 H HA -0.255 4.296 4.556 -0.009 0.000 0.328 23 H C 0.870 176.060 175.328 -0.231 0.000 1.139 23 H CA 0.687 56.649 56.048 -0.144 0.000 1.124 23 H CB -1.053 28.655 29.762 -0.091 0.000 1.584 23 H HN 1.116 nan 8.280 nan 0.000 0.410 24 G N 0.493 109.198 108.800 -0.158 0.000 2.196 24 G HA2 -0.379 3.575 3.960 -0.009 0.000 0.268 24 G HA3 -0.379 3.575 3.960 -0.009 0.000 0.268 24 G C 0.219 174.918 174.900 -0.336 0.000 0.975 24 G CA 1.105 46.144 45.100 -0.103 0.000 0.648 24 G HN 0.844 nan 8.290 nan 0.000 0.538 25 K N -1.439 118.499 120.400 -0.771 0.000 2.536 25 K HA 0.736 5.050 4.320 -0.009 0.000 0.269 25 K C -0.951 175.246 176.600 -0.672 0.000 0.965 25 K CA -1.133 54.838 56.287 -0.527 0.000 0.860 25 K CB 2.103 34.467 32.500 -0.226 0.000 1.423 25 K HN 0.159 nan 8.250 nan 0.000 0.438 26 V N 1.554 121.216 119.914 -0.420 0.000 2.546 26 V HA 0.215 4.329 4.120 -0.009 0.000 0.284 26 V C -0.519 175.346 176.094 -0.383 0.000 1.050 26 V CA -0.270 61.750 62.300 -0.467 0.000 0.981 26 V CB 1.049 32.289 31.823 -0.972 0.000 0.990 26 V HN 0.744 nan 8.190 nan 0.000 0.474 27 E N 4.467 124.493 120.200 -0.290 0.000 2.191 27 E HA 0.465 4.809 4.350 -0.009 0.000 0.263 27 E C -1.064 175.390 176.600 -0.243 0.000 0.881 27 E CA -0.654 55.603 56.400 -0.239 0.000 0.757 27 E CB 1.849 31.428 29.700 -0.201 0.000 1.147 27 E HN 0.401 nan 8.360 nan 0.000 0.414 28 I N 4.264 124.712 120.570 -0.204 0.000 2.371 28 I HA 0.238 4.402 4.170 -0.009 0.000 0.290 28 I C 0.162 176.142 176.117 -0.228 0.000 1.028 28 I CA -0.348 60.858 61.300 -0.157 0.000 1.345 28 I CB 0.473 38.429 38.000 -0.073 0.000 1.407 28 I HN 0.511 nan 8.210 nan 0.000 0.501 29 I N 5.491 125.923 120.570 -0.230 0.000 2.342 29 I HA 0.349 4.514 4.170 -0.009 0.000 0.291 29 I C 0.761 176.766 176.117 -0.185 0.000 1.010 29 I CA -0.483 60.632 61.300 -0.308 0.000 1.308 29 I CB 1.323 39.157 38.000 -0.276 0.000 1.400 29 I HN 0.610 nan 8.210 nan 0.000 0.488 30 A N 5.659 128.366 122.820 -0.188 0.000 2.371 30 A HA 0.357 4.672 4.320 -0.009 0.000 0.257 30 A C 0.098 177.643 177.584 -0.065 0.000 1.089 30 A CA -0.515 51.462 52.037 -0.099 0.000 0.794 30 A CB 0.200 19.150 19.000 -0.084 0.000 1.029 30 A HN 0.852 nan 8.150 nan 0.000 0.488 31 N N 0.591 119.269 118.700 -0.036 0.000 2.431 31 N HA 0.099 4.833 4.740 -0.009 0.000 0.289 31 N C 0.189 175.690 175.510 -0.014 0.000 1.277 31 N CA -0.196 52.841 53.050 -0.021 0.000 0.972 31 N CB 0.093 38.572 38.487 -0.013 0.000 1.143 31 N HN 0.497 nan 8.380 nan 0.000 0.578 32 D N -0.814 119.579 120.400 -0.011 0.000 2.172 32 D HA -0.159 4.475 4.640 -0.009 0.000 0.196 32 D C 0.976 177.271 176.300 -0.009 0.000 0.999 32 D CA 1.400 55.395 54.000 -0.008 0.000 0.856 32 D CB 0.007 40.800 40.800 -0.011 0.000 0.934 32 D HN 0.539 nan 8.370 nan 0.000 0.453 33 Q N -0.681 119.112 119.800 -0.011 0.000 2.403 33 Q HA 0.182 4.517 4.340 -0.009 0.000 0.203 33 Q C 1.286 177.279 176.000 -0.011 0.000 0.932 33 Q CA 0.505 56.301 55.803 -0.011 0.000 0.945 33 Q CB 0.934 29.665 28.738 -0.012 0.000 1.045 33 Q HN 0.367 nan 8.270 nan 0.000 0.511 34 G N 1.756 110.548 108.800 -0.013 0.000 2.143 34 G HA2 -0.205 3.749 3.960 -0.009 0.000 0.249 34 G HA3 -0.205 3.749 3.960 -0.009 0.000 0.249 34 G C -0.051 174.836 174.900 -0.022 0.000 0.981 34 G CA -0.128 44.961 45.100 -0.018 0.000 0.665 34 G HN 0.267 nan 8.290 nan 0.000 0.528 35 N N 0.039 118.730 118.700 -0.015 0.000 2.455 35 N HA 0.363 5.097 4.740 -0.009 0.000 0.280 35 N C 1.319 176.820 175.510 -0.016 0.000 1.055 35 N CA -0.484 52.560 53.050 -0.011 0.000 0.961 35 N CB 0.939 39.433 38.487 0.012 0.000 1.121 35 N HN 0.281 nan 8.380 nan 0.000 0.476 36 R N -0.192 120.293 120.500 -0.025 0.000 2.280 36 R HA -0.011 4.323 4.340 -0.009 0.000 0.207 36 R C 0.453 176.748 176.300 -0.008 0.000 1.043 36 R CA 0.742 56.823 56.100 -0.032 0.000 1.006 36 R CB 0.032 30.308 30.300 -0.039 0.000 0.885 36 R HN 0.659 nan 8.270 nan 0.000 0.467 37 T N -2.778 111.789 114.554 0.021 0.000 2.906 37 T HA 0.440 4.784 4.350 -0.009 0.000 0.295 37 T C -0.394 174.406 174.700 0.167 0.000 1.061 37 T CA -0.745 61.407 62.100 0.088 0.000 1.000 37 T CB 2.847 71.760 68.868 0.075 0.000 1.103 37 T HN -0.243 nan 8.240 nan 0.000 0.486 38 T N 3.459 118.131 114.554 0.196 0.000 2.848 38 T HA 0.577 4.921 4.350 -0.009 0.000 0.285 38 T C -2.840 171.894 174.700 0.056 0.000 0.995 38 T CA -1.179 60.996 62.100 0.125 0.000 0.970 38 T CB 1.632 70.526 68.868 0.042 0.000 0.976 38 T HN 0.446 nan 8.240 nan 0.000 0.441 39 P HA 0.121 nan 4.420 nan 0.000 0.266 39 P C -0.272 176.988 177.300 -0.066 0.000 1.195 39 P CA -0.123 62.728 63.100 -0.416 0.000 0.768 39 P CB 0.324 31.725 31.700 -0.498 0.000 0.838 40 S N 2.157 117.864 115.700 0.012 0.000 3.983 40 S HA 0.197 4.661 4.470 -0.009 0.000 0.194 40 S C -0.457 174.173 174.600 0.050 0.000 1.464 40 S CA 0.081 58.301 58.200 0.033 0.000 1.021 40 S CB -1.189 62.014 63.200 0.005 0.000 1.424 40 S HN 0.311 nan 8.310 nan 0.000 0.473 41 Y N 0.067 120.286 120.300 -0.136 0.000 2.468 41 Y HA 0.633 5.177 4.550 -0.010 0.000 0.342 41 Y C 0.026 175.820 175.900 -0.178 0.000 1.021 41 Y CA -1.136 56.893 58.100 -0.118 0.000 1.079 41 Y CB 1.515 39.906 38.460 -0.116 0.000 1.226 41 Y HN 0.017 nan 8.280 nan 0.000 0.460 42 V N 2.133 121.971 119.914 -0.126 0.000 2.760 42 V HA 0.894 5.008 4.120 -0.009 0.000 0.309 42 V C -0.847 175.010 176.094 -0.395 0.000 1.077 42 V CA -0.940 61.164 62.300 -0.325 0.000 0.910 42 V CB 1.747 33.300 31.823 -0.451 0.000 1.008 42 V HN 0.857 nan 8.190 nan 0.000 0.424 43 A N 3.836 126.340 122.820 -0.526 0.000 2.435 43 A HA 0.969 5.283 4.320 -0.009 0.000 0.304 43 A C -1.500 175.676 177.584 -0.680 0.000 1.064 43 A CA -0.407 51.382 52.037 -0.414 0.000 0.727 43 A CB 1.333 20.255 19.000 -0.129 0.000 1.284 43 A HN 0.611 nan 8.150 nan 0.000 0.415 44 F N 1.016 120.920 119.950 -0.077 0.000 2.482 44 F HA 0.657 5.178 4.527 -0.009 0.000 0.331 44 F C 0.977 176.849 175.800 0.119 0.000 1.115 44 F CA -0.077 57.908 58.000 -0.025 0.000 0.955 44 F CB 2.692 41.639 39.000 -0.088 0.000 1.136 44 F HN 0.742 nan 8.300 nan 0.000 0.452 45 T N -2.786 111.977 114.554 0.348 0.000 2.724 45 T HA 0.301 4.645 4.350 -0.009 0.000 0.274 45 T C 0.465 175.307 174.700 0.238 0.000 0.984 45 T CA -0.735 61.507 62.100 0.236 0.000 1.024 45 T CB 1.349 70.300 68.868 0.137 0.000 1.320 45 T HN 0.382 nan 8.240 nan 0.000 0.555 46 D N 0.776 121.255 120.400 0.131 0.000 2.263 46 D HA 0.000 4.635 4.640 -0.009 0.000 0.208 46 D C 1.806 178.127 176.300 0.035 0.000 0.971 46 D CA 2.000 56.042 54.000 0.070 0.000 0.867 46 D CB -0.058 40.769 40.800 0.046 0.000 0.929 46 D HN 0.833 nan 8.370 nan 0.000 0.492 47 T N -3.375 111.221 114.554 0.071 0.000 3.009 47 T HA 0.142 4.487 4.350 -0.009 0.000 0.267 47 T C 0.485 175.248 174.700 0.105 0.000 0.942 47 T CA -0.431 61.698 62.100 0.049 0.000 0.883 47 T CB 1.025 69.914 68.868 0.036 0.000 1.192 47 T HN 0.294 nan 8.240 nan 0.000 0.524 48 E N 0.477 120.792 120.200 0.192 0.000 2.449 48 E HA 0.558 4.902 4.350 -0.009 0.000 0.278 48 E C -1.673 175.064 176.600 0.230 0.000 1.059 48 E CA -1.395 55.134 56.400 0.215 0.000 0.854 48 E CB 1.271 31.026 29.700 0.091 0.000 1.465 48 E HN 0.102 nan 8.360 nan 0.000 0.462 49 R N 0.790 121.329 120.500 0.065 0.000 2.437 49 R HA 0.536 4.871 4.340 -0.009 0.000 0.310 49 R C -0.672 175.497 176.300 -0.218 0.000 0.955 49 R CA -0.641 55.320 56.100 -0.231 0.000 0.851 49 R CB 1.348 31.462 30.300 -0.312 0.000 1.161 49 R HN 0.357 nan 8.270 nan 0.000 0.446 50 L N 4.275 125.324 121.223 -0.290 0.000 2.334 50 L HA 0.664 4.998 4.340 -0.009 0.000 0.273 50 L C -0.426 176.303 176.870 -0.234 0.000 1.013 50 L CA -0.972 53.753 54.840 -0.192 0.000 0.816 50 L CB 1.602 43.583 42.059 -0.131 0.000 1.278 50 L HN 0.471 nan 8.230 nan 0.000 0.431 51 I N 0.799 121.274 120.570 -0.158 0.000 2.686 51 I HA 0.730 4.895 4.170 -0.009 0.000 0.295 51 I C 0.623 176.689 176.117 -0.085 0.000 1.114 51 I CA -0.255 60.961 61.300 -0.140 0.000 1.038 51 I CB 1.956 39.872 38.000 -0.139 0.000 1.238 51 I HN 0.803 nan 8.210 nan 0.000 0.420 52 G N 3.898 112.664 108.800 -0.058 0.000 2.527 52 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.268 52 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.268 52 G C 0.511 175.361 174.900 -0.083 0.000 1.175 52 G CA 0.430 45.498 45.100 -0.052 0.000 0.962 52 G HN 0.596 nan 8.290 nan 0.000 0.560 53 D N 0.721 121.076 120.400 -0.075 0.000 2.133 53 D HA -0.064 4.570 4.640 -0.009 0.000 0.195 53 D C 2.820 179.065 176.300 -0.092 0.000 0.997 53 D CA 2.328 56.275 54.000 -0.088 0.000 0.840 53 D CB -0.649 40.122 40.800 -0.048 0.000 0.947 53 D HN 0.828 nan 8.370 nan 0.000 0.452 54 A N 0.906 123.684 122.820 -0.070 0.000 2.019 54 A HA -0.018 4.296 4.320 -0.009 0.000 0.219 54 A C 2.275 179.818 177.584 -0.069 0.000 1.164 54 A CA 1.982 53.982 52.037 -0.062 0.000 0.644 54 A CB -0.352 18.616 19.000 -0.053 0.000 0.805 54 A HN 0.261 nan 8.150 nan 0.000 0.449 55 A N -0.261 122.513 122.820 -0.077 0.000 1.874 55 A HA -0.025 4.289 4.320 -0.009 0.000 0.214 55 A C 2.089 179.639 177.584 -0.058 0.000 1.189 55 A CA 1.654 53.660 52.037 -0.051 0.000 0.615 55 A CB -0.376 18.608 19.000 -0.027 0.000 0.830 55 A HN 0.490 nan 8.150 nan 0.000 0.443 56 K N -0.127 120.154 120.400 -0.198 0.000 2.148 56 K HA -0.153 4.162 4.320 -0.009 0.000 0.204 56 K C 1.405 177.859 176.600 -0.244 0.000 1.050 56 K CA 1.480 57.497 56.287 -0.449 0.000 0.942 56 K CB -0.155 31.876 32.500 -0.782 0.000 0.724 56 K HN 0.382 nan 8.250 nan 0.000 0.446 57 N N 1.250 119.858 118.700 -0.153 0.000 2.289 57 N HA -0.160 4.574 4.740 -0.009 0.000 0.184 57 N C 1.091 176.568 175.510 -0.055 0.000 1.016 57 N CA 1.203 54.197 53.050 -0.094 0.000 0.872 57 N CB -0.015 38.432 38.487 -0.068 0.000 0.973 57 N HN 0.472 nan 8.380 nan 0.000 0.433 58 Q N -0.361 119.417 119.800 -0.037 0.000 2.204 58 Q HA 0.253 4.587 4.340 -0.009 0.000 0.209 58 Q C 1.315 177.330 176.000 0.025 0.000 0.861 58 Q CA -0.031 55.770 55.803 -0.003 0.000 0.971 58 Q CB -0.128 28.614 28.738 0.006 0.000 1.095 58 Q HN -0.027 nan 8.270 nan 0.000 0.486 59 V N 0.606 120.531 119.914 0.018 0.000 2.392 59 V HA -0.292 3.822 4.120 -0.009 0.000 0.249 59 V C 2.090 178.235 176.094 0.084 0.000 1.059 59 V CA 2.270 64.618 62.300 0.079 0.000 1.051 59 V CB -0.658 31.207 31.823 0.070 0.000 0.658 59 V HN 0.599 nan 8.190 nan 0.000 0.455 60 A N -0.595 122.253 122.820 0.047 0.000 2.019 60 A HA -0.063 4.251 4.320 -0.009 0.000 0.219 60 A C 2.025 179.645 177.584 0.060 0.000 1.164 60 A CA 1.840 53.908 52.037 0.052 0.000 0.644 60 A CB -0.445 18.573 19.000 0.031 0.000 0.805 60 A HN 0.629 nan 8.150 nan 0.000 0.449 61 L N -1.531 119.725 121.223 0.055 0.000 2.446 61 L HA 0.121 4.456 4.340 -0.009 0.000 0.219 61 L C 0.978 177.892 176.870 0.073 0.000 1.116 61 L CA 0.641 55.514 54.840 0.056 0.000 0.844 61 L CB -0.115 41.970 42.059 0.043 0.000 0.970 61 L HN 0.421 nan 8.230 nan 0.000 0.457 62 N N -0.377 118.379 118.700 0.093 0.000 2.651 62 N HA 0.120 4.854 4.740 -0.009 0.000 0.277 62 N C -1.801 173.801 175.510 0.153 0.000 1.787 62 N CA -1.327 51.791 53.050 0.113 0.000 0.818 62 N CB 0.620 39.169 38.487 0.104 0.000 1.316 62 N HN -0.192 nan 8.380 nan 0.000 0.503 63 P HA -0.180 nan 4.420 nan 0.000 0.216 63 P C 0.850 178.301 177.300 0.251 0.000 1.150 63 P CA 1.282 64.512 63.100 0.217 0.000 0.843 63 P CB 0.569 32.379 31.700 0.184 0.000 0.787 64 Q N -0.540 119.380 119.800 0.200 0.000 2.230 64 Q HA 0.008 4.342 4.340 -0.009 0.000 0.202 64 Q C 1.336 177.472 176.000 0.226 0.000 0.963 64 Q CA 1.037 56.965 55.803 0.209 0.000 0.866 64 Q CB -0.432 28.397 28.738 0.153 0.000 0.931 64 Q HN 0.337 nan 8.270 nan 0.000 0.452 65 N N -0.864 117.961 118.700 0.208 0.000 2.234 65 N HA 0.081 4.816 4.740 -0.009 0.000 0.227 65 N C -0.769 174.868 175.510 0.212 0.000 1.151 65 N CA 0.132 53.315 53.050 0.222 0.000 0.865 65 N CB 1.261 39.889 38.487 0.236 0.000 1.066 65 N HN -0.051 nan 8.380 nan 0.000 0.515 66 T N 1.306 115.970 114.554 0.184 0.000 2.801 66 T HA 0.365 4.709 4.350 -0.009 0.000 0.306 66 T C 0.254 174.991 174.700 0.062 0.000 1.020 66 T CA -0.332 61.857 62.100 0.149 0.000 0.948 66 T CB 1.820 70.835 68.868 0.245 0.000 0.962 66 T HN -0.247 nan 8.240 nan 0.000 0.465 67 V N 5.761 125.543 119.914 -0.221 0.000 2.539 67 V HA 0.789 4.903 4.120 -0.009 0.000 0.292 67 V C -0.271 175.457 176.094 -0.609 0.000 1.045 67 V CA -0.666 61.181 62.300 -0.754 0.000 0.945 67 V CB 0.575 31.939 31.823 -0.766 0.000 0.993 67 V HN 0.866 nan 8.190 nan 0.000 0.464 68 F N -0.006 119.449 119.950 -0.826 0.000 2.789 68 F HA 0.695 5.217 4.527 -0.009 0.000 0.319 68 F C 0.048 175.545 175.800 -0.506 0.000 1.168 68 F CA -1.285 56.240 58.000 -0.793 0.000 0.934 68 F CB 0.860 39.085 39.000 -1.293 0.000 1.375 68 F HN 0.399 nan 8.300 nan 0.000 0.480 69 D N -0.301 120.048 120.400 -0.086 0.000 2.983 69 D HA -0.204 4.430 4.640 -0.009 0.000 0.225 69 D C 1.337 177.557 176.300 -0.134 0.000 1.174 69 D CA 1.081 55.085 54.000 0.006 0.000 0.831 69 D CB -1.168 39.734 40.800 0.170 0.000 1.104 69 D HN 0.935 nan 8.370 nan 0.000 0.421 70 A N 0.095 122.789 122.820 -0.211 0.000 2.019 70 A HA -0.215 4.099 4.320 -0.009 0.000 0.219 70 A C 2.050 179.635 177.584 0.003 0.000 1.164 70 A CA 2.008 53.948 52.037 -0.162 0.000 0.644 70 A CB -0.270 18.630 19.000 -0.167 0.000 0.805 70 A HN 0.336 nan 8.150 nan 0.000 0.449 71 K N -0.293 120.147 120.400 0.067 0.000 2.280 71 K HA -0.092 4.222 4.320 -0.009 0.000 0.202 71 K C 1.998 178.736 176.600 0.230 0.000 1.047 71 K CA 1.043 57.434 56.287 0.173 0.000 0.942 71 K CB -0.115 32.495 32.500 0.184 0.000 0.739 71 K HN 0.477 nan 8.250 nan 0.000 0.457 72 R N -0.159 120.478 120.500 0.228 0.000 2.193 72 R HA 0.020 4.355 4.340 -0.009 0.000 0.213 72 R C 1.853 178.304 176.300 0.253 0.000 1.055 72 R CA 0.677 56.951 56.100 0.290 0.000 0.995 72 R CB 0.098 30.669 30.300 0.453 0.000 0.893 72 R HN 0.223 nan 8.270 nan 0.000 0.459 73 L N 0.050 121.393 121.223 0.199 0.000 2.470 73 L HA 0.200 4.534 4.340 -0.009 0.000 0.219 73 L C 1.091 178.007 176.870 0.076 0.000 1.071 73 L CA -0.286 54.652 54.840 0.163 0.000 0.850 73 L CB 0.228 42.376 42.059 0.149 0.000 1.040 73 L HN 0.096 nan 8.230 nan 0.000 0.475 74 I N 1.401 121.998 120.570 0.045 0.000 2.821 74 I HA -0.084 4.081 4.170 -0.009 0.000 0.294 74 I C 1.351 177.411 176.117 -0.095 0.000 1.210 74 I CA 1.232 62.533 61.300 0.001 0.000 1.430 74 I CB 0.431 38.452 38.000 0.034 0.000 1.356 74 I HN 0.442 nan 8.210 nan 0.000 0.563 75 G N 5.738 114.502 108.800 -0.059 0.000 2.168 75 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.263 75 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.263 75 G C 0.402 175.260 174.900 -0.071 0.000 0.977 75 G CA 0.149 45.195 45.100 -0.091 0.000 0.659 75 G HN 0.644 nan 8.290 nan 0.000 0.533 76 R N -0.358 120.126 120.500 -0.026 0.000 2.674 76 R HA 0.605 4.939 4.340 -0.009 0.000 0.266 76 R C -0.053 176.278 176.300 0.051 0.000 1.016 76 R CA -0.975 55.126 56.100 0.001 0.000 1.062 76 R CB 0.765 31.073 30.300 0.013 0.000 1.142 76 R HN -0.020 nan 8.270 nan 0.000 0.517 77 K N 1.261 121.694 120.400 0.053 0.000 2.098 77 K HA 0.089 4.404 4.320 -0.009 0.000 0.261 77 K C 0.719 177.399 176.600 0.132 0.000 0.987 77 K CA -0.291 56.055 56.287 0.098 0.000 0.916 77 K CB 0.469 33.014 32.500 0.075 0.000 1.039 77 K HN 0.483 nan 8.250 nan 0.000 0.455 78 F N 1.707 121.687 119.950 0.050 0.000 2.126 78 F HA -0.145 4.377 4.527 -0.009 0.000 0.299 78 F C 1.723 177.547 175.800 0.040 0.000 1.096 78 F CA 2.301 60.334 58.000 0.055 0.000 1.255 78 F CB -0.256 38.774 39.000 0.049 0.000 0.997 78 F HN 0.711 nan 8.300 nan 0.000 0.479 79 G N -0.441 108.410 108.800 0.085 0.000 2.679 79 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.212 79 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.212 79 G C 0.271 175.130 174.900 -0.069 0.000 1.137 79 G CA 0.246 45.336 45.100 -0.017 0.000 0.787 79 G HN 0.322 nan 8.290 nan 0.000 0.534 80 D N 0.814 121.181 120.400 -0.055 0.000 2.533 80 D HA 0.028 4.662 4.640 -0.009 0.000 0.236 80 D C -1.136 175.116 176.300 -0.079 0.000 1.137 80 D CA -1.380 52.593 54.000 -0.045 0.000 0.867 80 D CB 1.589 42.377 40.800 -0.021 0.000 1.170 80 D HN 0.021 nan 8.370 nan 0.000 0.474 81 P HA -0.144 nan 4.420 nan 0.000 0.218 81 P C 1.559 178.817 177.300 -0.070 0.000 1.148 81 P CA 0.494 63.553 63.100 -0.067 0.000 0.822 81 P CB 0.323 31.997 31.700 -0.044 0.000 0.784 82 V N -0.611 119.279 119.914 -0.041 0.000 2.295 82 V HA -0.203 3.912 4.120 -0.009 0.000 0.246 82 V C 2.429 178.497 176.094 -0.043 0.000 1.049 82 V CA 1.748 64.038 62.300 -0.015 0.000 1.024 82 V CB -1.185 30.654 31.823 0.028 0.000 0.648 82 V HN -0.024 nan 8.190 nan 0.000 0.447 83 V N -0.435 119.449 119.914 -0.049 0.000 2.295 83 V HA -0.267 3.848 4.120 -0.009 0.000 0.246 83 V C 2.621 178.607 176.094 -0.180 0.000 1.049 83 V CA 1.848 64.112 62.300 -0.060 0.000 1.024 83 V CB -0.711 31.072 31.823 -0.066 0.000 0.648 83 V HN 0.519 nan 8.190 nan 0.000 0.447 84 Q N -0.429 119.232 119.800 -0.232 0.000 2.135 84 Q HA -0.187 4.148 4.340 -0.009 0.000 0.204 84 Q C 2.556 178.425 176.000 -0.218 0.000 0.981 84 Q CA 2.055 57.704 55.803 -0.256 0.000 0.856 84 Q CB -0.673 27.929 28.738 -0.226 0.000 0.902 84 Q HN 0.645 nan 8.270 nan 0.000 0.425 85 S N 0.738 116.327 115.700 -0.185 0.000 2.357 85 S HA -0.125 4.340 4.470 -0.009 0.000 0.221 85 S C 1.361 175.810 174.600 -0.251 0.000 1.031 85 S CA 1.114 59.209 58.200 -0.175 0.000 0.982 85 S CB -0.020 63.107 63.200 -0.121 0.000 0.853 85 S HN 0.219 nan 8.310 nan 0.000 0.458 86 D N 1.089 121.278 120.400 -0.351 0.000 2.178 86 D HA -0.058 4.577 4.640 -0.009 0.000 0.201 86 D C 1.898 177.469 176.300 -1.214 0.000 0.980 86 D CA 0.998 54.552 54.000 -0.743 0.000 0.842 86 D CB -0.324 40.005 40.800 -0.785 0.000 0.948 86 D HN 0.473 nan 8.370 nan 0.000 0.472 87 M N 0.248 119.412 119.600 -0.728 0.000 2.213 87 M HA -0.136 4.339 4.480 -0.009 0.000 0.263 87 M C 1.933 178.008 176.300 -0.376 0.000 1.062 87 M CA 1.198 56.251 55.300 -0.411 0.000 1.105 87 M CB -0.077 32.440 32.600 -0.138 0.000 1.385 87 M HN -0.092 nan 8.290 nan 0.000 0.417 88 K N -0.554 119.590 120.400 -0.427 0.000 2.211 88 K HA -0.178 4.136 4.320 -0.009 0.000 0.204 88 K C 1.082 177.310 176.600 -0.619 0.000 1.047 88 K CA 1.270 57.255 56.287 -0.503 0.000 0.935 88 K CB -0.258 31.862 32.500 -0.633 0.000 0.728 88 K HN 0.545 nan 8.250 nan 0.000 0.452 89 H N -2.163 116.691 119.070 -0.359 0.000 2.586 89 H HA 0.092 4.643 4.556 -0.009 0.000 0.273 89 H C -0.116 175.122 175.328 -0.149 0.000 0.997 89 H CA -0.383 55.513 56.048 -0.253 0.000 1.177 89 H CB 0.281 29.886 29.762 -0.262 0.000 1.471 89 H HN 0.066 nan 8.280 nan 0.000 0.538 90 W N 2.486 123.668 121.300 -0.196 0.000 2.381 90 W HA 0.217 4.871 4.660 -0.010 0.000 0.329 90 W C -1.507 174.755 176.519 -0.427 0.000 1.157 90 W CA -2.773 54.278 57.345 -0.491 0.000 1.240 90 W CB 0.464 29.159 29.460 -1.275 0.000 1.199 90 W HN 0.038 nan 8.180 nan 0.000 0.579 91 P HA -0.046 nan 4.420 nan 0.000 0.236 91 P C -0.004 177.339 177.300 0.073 0.000 1.177 91 P CA 0.687 63.834 63.100 0.077 0.000 0.773 91 P CB 0.109 31.952 31.700 0.239 0.000 0.878 92 F N -0.472 119.537 119.950 0.097 0.000 2.403 92 F HA 0.731 5.252 4.527 -0.009 0.000 0.326 92 F C 0.434 176.274 175.800 0.067 0.000 1.081 92 F CA -2.084 55.939 58.000 0.038 0.000 1.041 92 F CB -0.047 38.910 39.000 -0.072 0.000 1.234 92 F HN -0.354 nan 8.300 nan 0.000 0.503 93 Q N 1.275 121.238 119.800 0.272 0.000 2.288 93 Q HA 0.559 4.893 4.340 -0.009 0.000 0.254 93 Q C -1.505 174.649 176.000 0.255 0.000 0.932 93 Q CA -0.380 55.538 55.803 0.192 0.000 0.902 93 Q CB 1.449 30.262 28.738 0.123 0.000 1.203 93 Q HN 0.709 nan 8.270 nan 0.000 0.415 94 V N 6.095 126.155 119.914 0.244 0.000 2.540 94 V HA 0.558 4.673 4.120 -0.009 0.000 0.302 94 V C -0.320 175.934 176.094 0.266 0.000 1.035 94 V CA -0.670 61.800 62.300 0.284 0.000 0.873 94 V CB 1.303 33.355 31.823 0.383 0.000 0.992 94 V HN 0.829 nan 8.190 nan 0.000 0.428 95 I N 1.220 121.887 120.570 0.161 0.000 3.002 95 I HA 0.601 4.766 4.170 -0.009 0.000 0.310 95 I C -0.295 175.672 176.117 -0.250 0.000 1.087 95 I CA -0.710 60.581 61.300 -0.015 0.000 1.017 95 I CB 2.013 39.960 38.000 -0.088 0.000 1.226 95 I HN 0.561 nan 8.210 nan 0.000 0.443 96 N N 1.816 120.064 118.700 -0.753 0.000 2.434 96 N HA 0.148 4.883 4.740 -0.009 0.000 0.272 96 N C -1.389 173.889 175.510 -0.386 0.000 1.040 96 N CA -0.310 52.161 53.050 -0.965 0.000 0.956 96 N CB 0.631 38.218 38.487 -1.500 0.000 1.108 96 N HN 0.758 nan 8.380 nan 0.000 0.481 97 D N 3.299 123.585 120.400 -0.190 0.000 2.375 97 D HA 0.187 4.821 4.640 -0.009 0.000 0.259 97 D C 0.150 176.450 176.300 0.000 0.000 1.235 97 D CA -0.235 53.713 54.000 -0.086 0.000 0.924 97 D CB 0.349 41.108 40.800 -0.068 0.000 1.143 97 D HN 0.932 nan 8.370 nan 0.000 0.529 98 G N 4.251 113.034 108.800 -0.029 0.000 2.314 98 G HA2 -0.313 3.641 3.960 -0.009 0.000 0.292 98 G HA3 -0.313 3.641 3.960 -0.009 0.000 0.292 98 G C 0.601 175.523 174.900 0.037 0.000 1.059 98 G CA 0.646 45.751 45.100 0.009 0.000 0.982 98 G HN 0.728 nan 8.290 nan 0.000 0.505 99 D N -1.814 118.605 120.400 0.032 0.000 3.059 99 D HA -0.173 4.462 4.640 -0.009 0.000 0.220 99 D C 0.561 176.964 176.300 0.171 0.000 1.169 99 D CA 2.137 56.207 54.000 0.116 0.000 0.902 99 D CB -0.601 40.259 40.800 0.101 0.000 1.116 99 D HN 0.823 nan 8.370 nan 0.000 0.417 100 K N 0.526 121.020 120.400 0.157 0.000 2.292 100 K HA 0.422 4.736 4.320 -0.009 0.000 0.257 100 K C -2.502 174.248 176.600 0.250 0.000 0.940 100 K CA -1.766 54.650 56.287 0.216 0.000 0.811 100 K CB 2.398 35.043 32.500 0.242 0.000 1.120 100 K HN 0.021 nan 8.250 nan 0.000 0.428 101 P HA 0.163 nan 4.420 nan 0.000 0.275 101 P C -1.184 176.227 177.300 0.185 0.000 1.228 101 P CA -0.315 62.985 63.100 0.333 0.000 0.786 101 P CB 1.043 32.952 31.700 0.349 0.000 0.927 102 K N 1.109 121.560 120.400 0.085 0.000 2.501 102 K HA 0.427 4.742 4.320 -0.009 0.000 0.252 102 K C -1.038 175.561 176.600 -0.001 0.000 0.934 102 K CA -1.081 55.166 56.287 -0.067 0.000 0.797 102 K CB 2.513 34.838 32.500 -0.293 0.000 1.270 102 K HN 0.143 nan 8.250 nan 0.000 0.431 103 V N 2.745 122.650 119.914 -0.015 0.000 2.432 103 V HA 0.159 4.273 4.120 -0.009 0.000 0.275 103 V C -0.031 176.051 176.094 -0.020 0.000 1.043 103 V CA -0.381 61.923 62.300 0.007 0.000 0.925 103 V CB 1.187 32.927 31.823 -0.138 0.000 0.985 103 V HN 0.682 nan 8.190 nan 0.000 0.466 104 Q N 3.918 123.725 119.800 0.011 0.000 2.307 104 Q HA 0.706 5.040 4.340 -0.009 0.000 0.262 104 Q C -0.891 175.109 176.000 0.001 0.000 0.961 104 Q CA -0.437 55.344 55.803 -0.037 0.000 0.882 104 Q CB 1.912 30.633 28.738 -0.028 0.000 1.264 104 Q HN 0.776 nan 8.270 nan 0.000 0.446 105 V N -0.448 119.439 119.914 -0.046 0.000 3.165 105 V HA 0.703 4.817 4.120 -0.009 0.000 0.309 105 V C -0.912 175.189 176.094 0.012 0.000 1.267 105 V CA -0.994 61.306 62.300 0.000 0.000 1.067 105 V CB 1.716 33.515 31.823 -0.040 0.000 1.082 105 V HN 0.646 nan 8.190 nan 0.000 0.451 106 S N 0.691 116.440 115.700 0.082 0.000 2.442 106 S HA 0.734 5.198 4.470 -0.009 0.000 0.297 106 S C -1.398 173.336 174.600 0.223 0.000 1.131 106 S CA -0.337 57.928 58.200 0.109 0.000 1.092 106 S CB 0.534 63.794 63.200 0.101 0.000 0.998 106 S HN 1.359 nan 8.310 nan 0.000 0.478 107 Y N 4.058 124.383 120.300 0.042 0.000 2.362 107 Y HA 0.368 4.912 4.550 -0.009 0.000 0.326 107 Y C -0.125 175.824 175.900 0.081 0.000 1.083 107 Y CA -1.217 56.949 58.100 0.109 0.000 1.073 107 Y CB 0.775 39.293 38.460 0.096 0.000 1.211 107 Y HN 0.901 nan 8.280 nan 0.000 0.433 108 K N 4.722 125.032 120.400 -0.151 0.000 3.077 108 K HA -0.212 4.102 4.320 -0.009 0.000 0.264 108 K C 0.867 177.395 176.600 -0.120 0.000 1.008 108 K CA 1.103 57.247 56.287 -0.239 0.000 0.740 108 K CB -1.586 30.608 32.500 -0.509 0.000 1.273 108 K HN 1.511 nan 8.250 nan 0.000 0.477 109 G N -0.252 108.528 108.800 -0.033 0.000 2.155 109 G HA2 -0.328 3.626 3.960 -0.009 0.000 0.257 109 G HA3 -0.328 3.626 3.960 -0.009 0.000 0.257 109 G C -0.183 174.706 174.900 -0.019 0.000 0.983 109 G CA 1.048 46.138 45.100 -0.016 0.000 0.676 109 G HN 0.580 nan 8.290 nan 0.000 0.528 110 E N -0.491 119.696 120.200 -0.021 0.000 2.392 110 E HA 0.577 4.921 4.350 -0.009 0.000 0.269 110 E C -0.904 175.693 176.600 -0.006 0.000 0.924 110 E CA -0.899 55.488 56.400 -0.022 0.000 0.784 110 E CB 1.279 30.952 29.700 -0.045 0.000 1.292 110 E HN 0.028 nan 8.360 nan 0.000 0.447 111 T N 2.162 116.699 114.554 -0.029 0.000 2.780 111 T HA 0.308 4.652 4.350 -0.009 0.000 0.294 111 T C -0.268 174.374 174.700 -0.098 0.000 0.949 111 T CA -0.487 61.586 62.100 -0.046 0.000 1.074 111 T CB 0.404 69.243 68.868 -0.049 0.000 0.910 111 T HN 0.156 nan 8.240 nan 0.000 0.501 112 K N 1.344 121.656 120.400 -0.147 0.000 2.477 112 K HA 0.788 5.102 4.320 -0.009 0.000 0.255 112 K C -1.029 175.295 176.600 -0.459 0.000 0.952 112 K CA -0.862 55.230 56.287 -0.326 0.000 0.826 112 K CB 2.801 35.104 32.500 -0.328 0.000 1.331 112 K HN 0.611 nan 8.250 nan 0.000 0.437 113 A N 1.899 124.322 122.820 -0.661 0.000 2.401 113 A HA 0.886 5.200 4.320 -0.009 0.000 0.310 113 A C -1.480 175.584 177.584 -0.868 0.000 1.075 113 A CA -0.615 51.086 52.037 -0.561 0.000 0.746 113 A CB 0.742 19.517 19.000 -0.374 0.000 1.277 113 A HN 0.510 nan 8.150 nan 0.000 0.425 114 F N 0.113 119.872 119.950 -0.317 0.000 2.565 114 F HA 0.542 5.063 4.527 -0.009 0.000 0.313 114 F C -0.504 175.141 175.800 -0.259 0.000 1.091 114 F CA -0.485 57.350 58.000 -0.274 0.000 0.915 114 F CB 1.493 40.376 39.000 -0.195 0.000 1.208 114 F HN 0.552 nan 8.300 nan 0.000 0.453 115 Y N 2.476 122.851 120.300 0.125 0.000 2.357 115 Y HA 0.177 4.721 4.550 -0.009 0.000 0.340 115 Y C -1.427 174.505 175.900 0.053 0.000 1.260 115 Y CA -1.370 56.770 58.100 0.066 0.000 1.425 115 Y CB 0.091 38.578 38.460 0.046 0.000 1.326 115 Y HN 0.367 nan 8.280 nan 0.000 0.580 116 P HA -0.193 nan 4.420 nan 0.000 0.215 116 P C 1.205 178.551 177.300 0.076 0.000 1.153 116 P CA 1.974 65.126 63.100 0.088 0.000 0.853 116 P CB 0.202 31.950 31.700 0.080 0.000 0.788 117 E N 0.508 120.771 120.200 0.106 0.000 2.268 117 E HA -0.207 4.137 4.350 -0.009 0.000 0.195 117 E C 1.504 178.149 176.600 0.075 0.000 0.995 117 E CA 1.266 57.706 56.400 0.068 0.000 0.836 117 E CB -0.883 28.841 29.700 0.040 0.000 0.763 117 E HN 0.389 nan 8.360 nan 0.000 0.491 118 E N 0.497 120.777 120.200 0.134 0.000 2.072 118 E HA -0.077 4.268 4.350 -0.009 0.000 0.190 118 E C 2.209 178.820 176.600 0.018 0.000 0.982 118 E CA 0.678 57.153 56.400 0.125 0.000 0.803 118 E CB 0.024 29.883 29.700 0.265 0.000 0.755 118 E HN 0.221 nan 8.360 nan 0.000 0.453 119 I N 1.150 121.711 120.570 -0.015 0.000 2.179 119 I HA -0.204 3.961 4.170 -0.009 0.000 0.242 119 I C 2.279 178.339 176.117 -0.095 0.000 1.088 119 I CA 1.260 62.493 61.300 -0.112 0.000 1.357 119 I CB -1.089 36.820 38.000 -0.151 0.000 1.051 119 I HN -0.022 nan 8.210 nan 0.000 0.409 120 S N 0.990 116.661 115.700 -0.048 0.000 2.423 120 S HA -0.119 4.345 4.470 -0.009 0.000 0.231 120 S C 2.124 176.709 174.600 -0.025 0.000 1.014 120 S CA 1.369 59.550 58.200 -0.033 0.000 0.965 120 S CB -0.278 62.923 63.200 0.001 0.000 0.785 120 S HN 0.643 nan 8.310 nan 0.000 0.495 121 S N 1.875 117.567 115.700 -0.014 0.000 2.419 121 S HA -0.064 4.401 4.470 -0.009 0.000 0.233 121 S C 1.808 176.389 174.600 -0.031 0.000 1.016 121 S CA 0.960 59.155 58.200 -0.008 0.000 0.974 121 S CB -0.511 62.696 63.200 0.012 0.000 0.786 121 S HN 0.439 nan 8.310 nan 0.000 0.492 122 M N 0.841 120.403 119.600 -0.063 0.000 2.156 122 M HA -0.003 4.471 4.480 -0.009 0.000 0.264 122 M C 2.273 178.523 176.300 -0.084 0.000 1.067 122 M CA 1.193 56.437 55.300 -0.095 0.000 1.131 122 M CB -0.577 31.921 32.600 -0.169 0.000 1.368 122 M HN 0.231 nan 8.290 nan 0.000 0.416 123 V N 0.884 120.752 119.914 -0.078 0.000 2.343 123 V HA -0.238 3.876 4.120 -0.009 0.000 0.247 123 V C 2.272 178.346 176.094 -0.034 0.000 1.051 123 V CA 1.578 63.844 62.300 -0.056 0.000 1.036 123 V CB -0.638 31.158 31.823 -0.046 0.000 0.654 123 V HN 0.457 nan 8.190 nan 0.000 0.451 124 L N -0.478 120.730 121.223 -0.025 0.000 2.141 124 L HA -0.149 4.185 4.340 -0.009 0.000 0.209 124 L C 2.610 179.472 176.870 -0.014 0.000 1.094 124 L CA 1.694 56.526 54.840 -0.013 0.000 0.763 124 L CB -0.916 41.140 42.059 -0.004 0.000 0.908 124 L HN 0.334 nan 8.230 nan 0.000 0.437 125 T N -0.613 113.928 114.554 -0.021 0.000 2.746 125 T HA -0.218 4.126 4.350 -0.009 0.000 0.267 125 T C 1.925 176.612 174.700 -0.022 0.000 1.039 125 T CA 1.497 63.586 62.100 -0.019 0.000 1.142 125 T CB -0.068 68.786 68.868 -0.024 0.000 0.866 125 T HN 0.091 nan 8.240 nan 0.000 0.444 126 K N 1.021 121.402 120.400 -0.031 0.000 2.057 126 K HA 0.022 4.336 4.320 -0.009 0.000 0.207 126 K C 2.079 178.667 176.600 -0.021 0.000 1.049 126 K CA 1.241 57.510 56.287 -0.030 0.000 0.931 126 K CB -0.336 32.140 32.500 -0.040 0.000 0.714 126 K HN 0.127 nan 8.250 nan 0.000 0.440 127 M N 0.861 120.451 119.600 -0.016 0.000 2.213 127 M HA -0.082 4.393 4.480 -0.009 0.000 0.263 127 M C 2.043 178.336 176.300 -0.012 0.000 1.062 127 M CA 1.558 56.851 55.300 -0.012 0.000 1.105 127 M CB -0.912 31.684 32.600 -0.007 0.000 1.385 127 M HN 0.197 nan 8.290 nan 0.000 0.417 128 K N 0.684 121.079 120.400 -0.009 0.000 2.057 128 K HA -0.154 4.161 4.320 -0.009 0.000 0.206 128 K C 1.794 178.387 176.600 -0.010 0.000 1.050 128 K CA 1.384 57.667 56.287 -0.006 0.000 0.935 128 K CB 0.086 32.586 32.500 -0.000 0.000 0.715 128 K HN 0.388 nan 8.250 nan 0.000 0.439 129 E N 0.573 120.766 120.200 -0.012 0.000 2.077 129 E HA -0.182 4.163 4.350 -0.009 0.000 0.193 129 E C 2.018 178.610 176.600 -0.013 0.000 0.989 129 E CA 0.937 57.329 56.400 -0.013 0.000 0.800 129 E CB -0.037 29.655 29.700 -0.013 0.000 0.746 129 E HN 0.265 nan 8.360 nan 0.000 0.452 130 I N 1.375 121.937 120.570 -0.013 0.000 2.163 130 I HA -0.277 3.888 4.170 -0.009 0.000 0.243 130 I C 2.498 178.614 176.117 -0.001 0.000 1.085 130 I CA 1.415 62.708 61.300 -0.011 0.000 1.347 130 I CB -1.476 36.512 38.000 -0.020 0.000 1.044 130 I HN 0.044 nan 8.210 nan 0.000 0.408 131 A N 0.372 123.185 122.820 -0.011 0.000 1.898 131 A HA -0.189 4.126 4.320 -0.009 0.000 0.216 131 A C 2.229 179.789 177.584 -0.039 0.000 1.181 131 A CA 1.434 53.467 52.037 -0.006 0.000 0.620 131 A CB -0.613 18.375 19.000 -0.020 0.000 0.819 131 A HN 0.503 nan 8.150 nan 0.000 0.442 132 E N -0.102 120.061 120.200 -0.061 0.000 2.153 132 E HA -0.083 4.262 4.350 -0.009 0.000 0.194 132 E C 2.235 178.774 176.600 -0.101 0.000 0.988 132 E CA 0.837 57.170 56.400 -0.111 0.000 0.811 132 E CB -0.282 29.386 29.700 -0.053 0.000 0.746 132 E HN 0.625 nan 8.360 nan 0.000 0.466 133 A N 0.803 123.601 122.820 -0.037 0.000 1.902 133 A HA -0.210 4.105 4.320 -0.009 0.000 0.217 133 A C 2.024 179.602 177.584 -0.010 0.000 1.181 133 A CA 1.302 53.328 52.037 -0.018 0.000 0.623 133 A CB -0.614 18.391 19.000 0.009 0.000 0.818 133 A HN 0.387 nan 8.150 nan 0.000 0.443 134 Y N 0.326 120.556 120.300 -0.116 0.000 2.184 134 Y HA -0.014 4.531 4.550 -0.009 0.000 0.290 134 Y C 1.865 177.667 175.900 -0.164 0.000 1.129 134 Y CA 1.621 59.650 58.100 -0.118 0.000 1.144 134 Y CB -0.250 38.143 38.460 -0.111 0.000 0.995 134 Y HN 0.183 nan 8.280 nan 0.000 0.513 135 L N -0.802 120.199 121.223 -0.370 0.000 2.217 135 L HA 0.068 4.402 4.340 -0.009 0.000 0.211 135 L C 2.020 178.565 176.870 -0.541 0.000 1.107 135 L CA 1.069 55.536 54.840 -0.620 0.000 0.783 135 L CB -0.735 40.773 42.059 -0.918 0.000 0.919 135 L HN 0.509 nan 8.230 nan 0.000 0.442 136 G N -0.683 107.905 108.800 -0.353 0.000 2.176 136 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.253 136 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.253 136 G C 0.018 174.899 174.900 -0.031 0.000 0.979 136 G CA 0.322 45.331 45.100 -0.152 0.000 0.641 136 G HN 0.449 nan 8.290 nan 0.000 0.530 137 Y N -2.479 117.800 120.300 -0.036 0.000 2.625 137 Y HA 0.785 5.329 4.550 -0.009 0.000 0.338 137 Y C -3.005 172.887 175.900 -0.012 0.000 1.123 137 Y CA -3.380 54.706 58.100 -0.023 0.000 1.046 137 Y CB 0.075 38.519 38.460 -0.027 0.000 1.299 137 Y HN 0.040 nan 8.280 nan 0.000 0.464 138 P HA 0.275 nan 4.420 nan 0.000 0.271 138 P C -0.999 176.441 177.300 0.233 0.000 1.218 138 P CA -0.198 63.002 63.100 0.167 0.000 0.780 138 P CB 1.089 32.856 31.700 0.112 0.000 0.901 139 V N 2.265 122.251 119.914 0.121 0.000 2.513 139 V HA 0.436 4.550 4.120 -0.009 0.000 0.299 139 V C 0.895 177.032 176.094 0.072 0.000 1.035 139 V CA -0.027 62.340 62.300 0.112 0.000 0.889 139 V CB 1.605 33.462 31.823 0.057 0.000 0.988 139 V HN 0.795 nan 8.190 nan 0.000 0.440 140 T N -0.508 114.085 114.554 0.065 0.000 3.130 140 T HA 0.297 4.641 4.350 -0.009 0.000 0.288 140 T C 0.146 174.866 174.700 0.032 0.000 0.936 140 T CA -0.241 61.883 62.100 0.041 0.000 0.897 140 T CB -0.302 68.587 68.868 0.035 0.000 1.178 140 T HN 0.525 nan 8.240 nan 0.000 0.543 141 N N 0.762 119.484 118.700 0.037 0.000 2.284 141 N HA 0.779 5.514 4.740 -0.009 0.000 0.300 141 N C -1.218 174.307 175.510 0.025 0.000 1.047 141 N CA -0.625 52.441 53.050 0.027 0.000 0.821 141 N CB 2.078 40.581 38.487 0.026 0.000 1.337 141 N HN 0.497 nan 8.380 nan 0.000 0.482 142 A N 0.998 123.828 122.820 0.016 0.000 2.612 142 A HA 0.625 4.940 4.320 -0.009 0.000 0.293 142 A C -1.629 175.958 177.584 0.005 0.000 1.075 142 A CA -0.501 51.543 52.037 0.012 0.000 0.680 142 A CB 1.156 20.163 19.000 0.011 0.000 1.279 142 A HN 0.379 nan 8.150 nan 0.000 0.411 143 V N 1.974 121.888 119.914 0.000 0.000 2.417 143 V HA 0.537 4.651 4.120 -0.009 0.000 0.291 143 V C -0.469 175.619 176.094 -0.011 0.000 1.024 143 V CA -0.191 62.104 62.300 -0.008 0.000 0.861 143 V CB 1.288 33.103 31.823 -0.014 0.000 0.985 143 V HN 0.676 nan 8.190 nan 0.000 0.436 144 I N 3.963 124.525 120.570 -0.014 0.000 2.530 144 I HA 0.544 4.708 4.170 -0.009 0.000 0.297 144 I C 0.358 176.454 176.117 -0.035 0.000 1.011 144 I CA -0.418 60.872 61.300 -0.017 0.000 1.107 144 I CB 2.597 40.594 38.000 -0.004 0.000 1.285 144 I HN 0.691 nan 8.210 nan 0.000 0.436 145 T N 2.612 117.135 114.554 -0.052 0.000 2.943 145 T HA 0.819 5.163 4.350 -0.009 0.000 0.284 145 T C -0.355 174.258 174.700 -0.145 0.000 1.015 145 T CA -0.670 61.373 62.100 -0.094 0.000 1.042 145 T CB 1.907 70.717 68.868 -0.097 0.000 1.055 145 T HN 0.525 nan 8.240 nan 0.000 0.500 146 V N -2.575 117.199 119.914 -0.232 0.000 3.147 146 V HA 0.755 4.869 4.120 -0.009 0.000 0.306 146 V C -3.311 172.416 176.094 -0.611 0.000 1.209 146 V CA -3.180 58.838 62.300 -0.470 0.000 1.023 146 V CB 1.454 33.068 31.823 -0.348 0.000 1.059 146 V HN 0.701 nan 8.190 nan 0.000 0.435 147 P HA 0.274 nan 4.420 nan 0.000 0.269 147 P C 0.787 177.643 177.300 -0.740 0.000 1.209 147 P CA 0.668 63.192 63.100 -0.960 0.000 0.776 147 P CB 0.966 31.756 31.700 -1.516 0.000 0.876 148 A N 2.999 125.532 122.820 -0.478 0.000 2.024 148 A HA -0.217 4.098 4.320 -0.009 0.000 0.220 148 A C 1.480 179.008 177.584 -0.094 0.000 1.164 148 A CA 1.722 53.635 52.037 -0.207 0.000 0.643 148 A CB -1.653 17.305 19.000 -0.070 0.000 0.806 148 A HN 0.753 nan 8.150 nan 0.000 0.451 149 Y N -4.036 116.289 120.300 0.043 0.000 2.490 149 Y HA 0.474 5.018 4.550 -0.010 0.000 0.281 149 Y C 0.281 176.322 175.900 0.235 0.000 1.174 149 Y CA -1.739 56.426 58.100 0.109 0.000 1.295 149 Y CB -0.715 37.797 38.460 0.087 0.000 1.062 149 Y HN 0.064 nan 8.280 nan 0.000 0.522 150 F N 4.158 124.033 119.950 -0.124 0.000 2.572 150 F HA 0.061 4.582 4.527 -0.009 0.000 0.370 150 F C 0.797 176.607 175.800 0.018 0.000 1.103 150 F CA -1.028 56.956 58.000 -0.027 0.000 1.286 150 F CB 0.034 38.974 39.000 -0.100 0.000 1.105 150 F HN 0.318 nan 8.300 nan 0.000 0.583 151 N N 1.240 120.001 118.700 0.102 0.000 2.495 151 N HA 0.107 4.841 4.740 -0.009 0.000 0.294 151 N C 0.479 176.006 175.510 0.029 0.000 1.276 151 N CA -0.378 52.706 53.050 0.056 0.000 0.973 151 N CB 0.169 38.670 38.487 0.022 0.000 1.143 151 N HN 0.360 nan 8.380 nan 0.000 0.589 152 D N -0.866 119.545 120.400 0.019 0.000 2.144 152 D HA -0.148 4.486 4.640 -0.009 0.000 0.199 152 D C 1.543 177.838 176.300 -0.009 0.000 0.984 152 D CA 1.189 55.197 54.000 0.012 0.000 0.834 152 D CB -0.401 40.405 40.800 0.010 0.000 0.955 152 D HN 0.553 nan 8.370 nan 0.000 0.465 153 S N 0.007 115.689 115.700 -0.031 0.000 2.368 153 S HA -0.164 4.300 4.470 -0.009 0.000 0.224 153 S C 1.849 176.399 174.600 -0.083 0.000 1.029 153 S CA 1.137 59.307 58.200 -0.049 0.000 0.988 153 S CB 0.005 63.174 63.200 -0.051 0.000 0.838 153 S HN 0.238 nan 8.310 nan 0.000 0.462 154 Q N 0.041 119.747 119.800 -0.156 0.000 2.119 154 Q HA -0.005 4.330 4.340 -0.009 0.000 0.201 154 Q C 2.490 178.454 176.000 -0.059 0.000 0.972 154 Q CA 1.145 56.769 55.803 -0.297 0.000 0.847 154 Q CB -0.114 28.095 28.738 -0.882 0.000 0.903 154 Q HN 0.488 nan 8.270 nan 0.000 0.433 155 R N 0.239 120.764 120.500 0.041 0.000 2.075 155 R HA -0.170 4.164 4.340 -0.009 0.000 0.232 155 R C 2.307 178.636 176.300 0.049 0.000 1.126 155 R CA 1.386 57.548 56.100 0.104 0.000 0.963 155 R CB -0.144 30.208 30.300 0.087 0.000 0.858 155 R HN 0.151 nan 8.270 nan 0.000 0.435 156 Q N 0.923 120.731 119.800 0.014 0.000 2.050 156 Q HA -0.110 4.224 4.340 -0.009 0.000 0.202 156 Q C 1.929 177.928 176.000 -0.002 0.000 0.980 156 Q CA 2.134 57.938 55.803 0.001 0.000 0.840 156 Q CB -0.260 28.470 28.738 -0.014 0.000 0.898 156 Q HN 0.330 nan 8.270 nan 0.000 0.424 157 A N -0.835 121.978 122.820 -0.012 0.000 1.969 157 A HA -0.142 4.173 4.320 -0.009 0.000 0.218 157 A C 2.265 179.860 177.584 0.019 0.000 1.169 157 A CA 1.832 53.862 52.037 -0.011 0.000 0.635 157 A CB -0.894 18.091 19.000 -0.026 0.000 0.810 157 A HN 0.500 nan 8.150 nan 0.000 0.445 158 T N -0.407 114.176 114.554 0.049 0.000 2.777 158 T HA -0.115 4.229 4.350 -0.009 0.000 0.266 158 T C 1.983 176.709 174.700 0.043 0.000 1.040 158 T CA 1.606 63.750 62.100 0.074 0.000 1.141 158 T CB -0.151 68.798 68.868 0.135 0.000 0.868 158 T HN 0.641 nan 8.240 nan 0.000 0.444 159 K N 0.893 121.313 120.400 0.034 0.000 2.057 159 K HA -0.173 4.141 4.320 -0.009 0.000 0.207 159 K C 1.709 178.317 176.600 0.013 0.000 1.049 159 K CA 1.689 57.988 56.287 0.020 0.000 0.931 159 K CB -0.122 32.386 32.500 0.015 0.000 0.714 159 K HN 0.130 nan 8.250 nan 0.000 0.440 160 D N 0.590 120.995 120.400 0.008 0.000 2.149 160 D HA -0.150 4.484 4.640 -0.009 0.000 0.198 160 D C 1.799 178.105 176.300 0.011 0.000 0.990 160 D CA 1.381 55.382 54.000 0.001 0.000 0.839 160 D CB -0.270 40.521 40.800 -0.015 0.000 0.948 160 D HN 0.393 nan 8.370 nan 0.000 0.460 161 A N 0.707 123.537 122.820 0.017 0.000 1.908 161 A HA -0.061 4.253 4.320 -0.009 0.000 0.218 161 A C 2.384 179.978 177.584 0.016 0.000 1.181 161 A CA 2.165 54.215 52.037 0.021 0.000 0.627 161 A CB -1.073 17.942 19.000 0.025 0.000 0.818 161 A HN 0.317 nan 8.150 nan 0.000 0.445 162 G N -0.685 108.125 108.800 0.016 0.000 2.402 162 G HA2 -0.081 3.874 3.960 -0.009 0.000 0.216 162 G HA3 -0.081 3.874 3.960 -0.009 0.000 0.216 162 G C 1.498 176.406 174.900 0.012 0.000 1.162 162 G CA 1.197 46.305 45.100 0.013 0.000 0.777 162 G HN 0.324 nan 8.290 nan 0.000 0.539 163 V N 1.804 121.725 119.914 0.012 0.000 2.343 163 V HA -0.137 3.977 4.120 -0.009 0.000 0.247 163 V C 2.797 178.900 176.094 0.015 0.000 1.051 163 V CA 1.054 63.361 62.300 0.012 0.000 1.036 163 V CB -0.352 31.476 31.823 0.009 0.000 0.654 163 V HN 0.277 nan 8.190 nan 0.000 0.451 164 I N 0.960 121.541 120.570 0.018 0.000 2.264 164 I HA -0.195 3.970 4.170 -0.009 0.000 0.248 164 I C 2.485 178.615 176.117 0.022 0.000 1.111 164 I CA 1.940 63.255 61.300 0.025 0.000 1.382 164 I CB -1.630 36.390 38.000 0.034 0.000 1.060 164 I HN 0.340 nan 8.210 nan 0.000 0.418 165 A N 0.055 122.885 122.820 0.016 0.000 2.235 165 A HA 0.304 4.618 4.320 -0.009 0.000 0.208 165 A C 1.878 179.470 177.584 0.013 0.000 1.172 165 A CA 0.921 52.964 52.037 0.011 0.000 0.786 165 A CB -0.760 18.244 19.000 0.005 0.000 0.804 165 A HN 0.611 nan 8.150 nan 0.000 0.479 166 G N -1.631 107.178 108.800 0.016 0.000 2.132 166 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.234 166 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.234 166 G C -0.098 174.812 174.900 0.017 0.000 0.989 166 G CA 0.232 45.342 45.100 0.017 0.000 0.676 166 G HN 0.448 nan 8.290 nan 0.000 0.522 167 L N 0.552 121.784 121.223 0.015 0.000 2.325 167 L HA 0.455 4.789 4.340 -0.009 0.000 0.278 167 L C 0.580 177.458 176.870 0.014 0.000 1.023 167 L CA -0.963 53.886 54.840 0.016 0.000 0.811 167 L CB 1.705 43.772 42.059 0.014 0.000 1.249 167 L HN 0.272 nan 8.230 nan 0.000 0.431 168 N N 2.018 120.726 118.700 0.014 0.000 2.408 168 N HA 0.180 4.915 4.740 -0.009 0.000 0.257 168 N C -1.078 174.438 175.510 0.010 0.000 1.064 168 N CA -0.512 52.545 53.050 0.011 0.000 0.952 168 N CB 1.361 39.854 38.487 0.011 0.000 1.093 168 N HN 0.296 nan 8.380 nan 0.000 0.490 169 V N 6.409 126.327 119.914 0.008 0.000 2.356 169 V HA 0.058 4.173 4.120 -0.009 0.000 0.258 169 V C 1.696 177.792 176.094 0.004 0.000 1.065 169 V CA -0.288 62.015 62.300 0.006 0.000 0.935 169 V CB 0.646 32.473 31.823 0.007 0.000 1.061 169 V HN 0.723 nan 8.190 nan 0.000 0.484 170 L N 3.426 124.651 121.223 0.002 0.000 2.042 170 L HA 0.010 4.344 4.340 -0.009 0.000 0.210 170 L C 1.317 178.185 176.870 -0.003 0.000 1.076 170 L CA 1.527 56.367 54.840 -0.000 0.000 0.749 170 L CB -0.171 41.887 42.059 -0.002 0.000 0.893 170 L HN 0.623 nan 8.230 nan 0.000 0.432 171 R N -1.257 119.240 120.500 -0.006 0.000 2.739 171 R HA 0.388 4.722 4.340 -0.009 0.000 0.266 171 R C -2.073 174.219 176.300 -0.013 0.000 1.044 171 R CA -0.746 55.349 56.100 -0.009 0.000 0.885 171 R CB 1.334 31.625 30.300 -0.015 0.000 1.260 171 R HN -0.182 nan 8.270 nan 0.000 0.477 172 I N 5.188 125.750 120.570 -0.013 0.000 2.355 172 I HA 0.375 4.539 4.170 -0.009 0.000 0.288 172 I C -0.025 176.070 176.117 -0.037 0.000 0.999 172 I CA -0.573 60.717 61.300 -0.017 0.000 1.163 172 I CB 1.521 39.524 38.000 0.004 0.000 1.316 172 I HN 0.364 nan 8.210 nan 0.000 0.454 173 I N 2.911 123.444 120.570 -0.062 0.000 2.957 173 I HA 0.556 4.721 4.170 -0.009 0.000 0.310 173 I C -0.373 175.669 176.117 -0.124 0.000 1.063 173 I CA -0.935 60.310 61.300 -0.093 0.000 1.033 173 I CB 1.423 39.355 38.000 -0.114 0.000 1.230 173 I HN 0.480 nan 8.210 nan 0.000 0.447 174 N N 2.498 121.108 118.700 -0.149 0.000 2.492 174 N HA 0.051 4.786 4.740 -0.009 0.000 0.262 174 N C 0.599 176.001 175.510 -0.180 0.000 1.202 174 N CA -0.162 52.783 53.050 -0.174 0.000 0.926 174 N CB 1.160 39.554 38.487 -0.156 0.000 1.078 174 N HN 0.580 nan 8.380 nan 0.000 0.454 175 E N 2.175 122.260 120.200 -0.191 0.000 2.058 175 E HA -0.185 4.159 4.350 -0.009 0.000 0.194 175 E C -0.770 175.765 176.600 -0.107 0.000 0.997 175 E CA 1.199 57.511 56.400 -0.147 0.000 0.801 175 E CB -0.516 29.083 29.700 -0.168 0.000 0.746 175 E HN 0.615 nan 8.360 nan 0.000 0.450 176 P HA -0.104 nan 4.420 nan 0.000 0.219 176 P C 1.152 178.407 177.300 -0.074 0.000 1.150 176 P CA 1.331 64.402 63.100 -0.048 0.000 0.814 176 P CB 0.035 31.721 31.700 -0.023 0.000 0.787 177 T N 0.251 114.686 114.554 -0.197 0.000 2.777 177 T HA -0.047 4.298 4.350 -0.009 0.000 0.266 177 T C 2.075 176.574 174.700 -0.335 0.000 1.040 177 T CA 1.648 63.463 62.100 -0.474 0.000 1.141 177 T CB -0.791 67.668 68.868 -0.682 0.000 0.868 177 T HN 0.063 nan 8.240 nan 0.000 0.444 178 A N 1.562 124.262 122.820 -0.200 0.000 1.908 178 A HA 0.060 4.374 4.320 -0.009 0.000 0.218 178 A C 2.636 180.206 177.584 -0.024 0.000 1.181 178 A CA 1.991 53.967 52.037 -0.101 0.000 0.627 178 A CB -1.148 17.810 19.000 -0.070 0.000 0.818 178 A HN 0.511 nan 8.150 nan 0.000 0.445 179 A N -0.262 122.558 122.820 -0.000 0.000 1.902 179 A HA 0.145 4.459 4.320 -0.009 0.000 0.217 179 A C 2.501 180.178 177.584 0.154 0.000 1.181 179 A CA 2.157 54.238 52.037 0.074 0.000 0.623 179 A CB -0.986 18.070 19.000 0.093 0.000 0.818 179 A HN 1.087 nan 8.150 nan 0.000 0.443 180 A N -0.111 122.794 122.820 0.143 0.000 1.898 180 A HA -0.054 4.260 4.320 -0.009 0.000 0.216 180 A C 2.107 179.835 177.584 0.240 0.000 1.181 180 A CA 1.457 53.640 52.037 0.244 0.000 0.620 180 A CB -0.580 18.657 19.000 0.395 0.000 0.819 180 A HN 0.497 nan 8.150 nan 0.000 0.442 181 I N -0.182 120.483 120.570 0.159 0.000 2.226 181 I HA -0.281 3.883 4.170 -0.009 0.000 0.245 181 I C 2.955 179.134 176.117 0.103 0.000 1.100 181 I CA 0.955 62.341 61.300 0.143 0.000 1.374 181 I CB -0.356 37.681 38.000 0.062 0.000 1.057 181 I HN 0.362 nan 8.210 nan 0.000 0.413 182 A N 0.195 123.037 122.820 0.038 0.000 1.948 182 A HA -0.244 4.070 4.320 -0.009 0.000 0.220 182 A C 1.893 179.265 177.584 -0.352 0.000 1.177 182 A CA 1.698 53.640 52.037 -0.159 0.000 0.636 182 A CB -0.919 17.846 19.000 -0.392 0.000 0.815 182 A HN 0.490 nan 8.150 nan 0.000 0.449 183 Y N -0.638 119.617 120.300 -0.076 0.000 2.471 183 Y HA 0.341 4.886 4.550 -0.009 0.000 0.286 183 Y C 1.781 177.682 175.900 0.002 0.000 1.188 183 Y CA 0.151 58.214 58.100 -0.062 0.000 1.286 183 Y CB -0.195 38.235 38.460 -0.050 0.000 1.072 183 Y HN 0.456 nan 8.280 nan 0.000 0.517 184 G N 0.364 109.246 108.800 0.137 0.000 2.179 184 G HA2 -0.309 3.645 3.960 -0.009 0.000 0.257 184 G HA3 -0.309 3.645 3.960 -0.009 0.000 0.257 184 G C 0.854 175.821 174.900 0.112 0.000 1.010 184 G CA 0.592 45.763 45.100 0.118 0.000 0.736 184 G HN 0.478 nan 8.290 nan 0.000 0.513 185 L N 0.690 122.000 121.223 0.144 0.000 2.552 185 L HA 0.088 4.423 4.340 -0.009 0.000 0.227 185 L C 2.402 179.297 176.870 0.041 0.000 1.146 185 L CA 1.022 55.917 54.840 0.092 0.000 0.858 185 L CB -0.244 41.882 42.059 0.113 0.000 0.969 185 L HN 0.472 nan 8.230 nan 0.000 0.451 186 D N 0.301 120.776 120.400 0.125 0.000 2.348 186 D HA -0.131 4.503 4.640 -0.009 0.000 0.216 186 D C 0.782 177.067 176.300 -0.025 0.000 0.970 186 D CA 0.357 54.397 54.000 0.067 0.000 0.889 186 D CB 0.061 41.047 40.800 0.311 0.000 0.912 186 D HN 0.279 nan 8.370 nan 0.000 0.524 187 R N 0.790 121.290 120.500 -0.000 0.000 2.229 187 R HA 0.407 4.741 4.340 -0.009 0.000 0.332 187 R C -0.012 176.262 176.300 -0.043 0.000 0.989 187 R CA -0.245 55.845 56.100 -0.016 0.000 0.842 187 R CB 1.494 31.799 30.300 0.009 0.000 1.119 187 R HN 0.139 nan 8.270 nan 0.000 0.456 188 T N -1.176 113.337 114.554 -0.068 0.000 2.901 188 T HA 0.601 4.945 4.350 -0.009 0.000 0.293 188 T C 0.569 175.228 174.700 -0.069 0.000 1.084 188 T CA -0.837 61.212 62.100 -0.084 0.000 1.008 188 T CB 2.062 70.851 68.868 -0.130 0.000 1.170 188 T HN 0.503 nan 8.240 nan 0.000 0.509 189 G N 0.508 109.264 108.800 -0.073 0.000 2.553 189 G HA2 0.485 4.440 3.960 -0.009 0.000 0.278 189 G HA3 0.485 4.440 3.960 -0.009 0.000 0.278 189 G C -0.525 174.336 174.900 -0.064 0.000 1.349 189 G CA -0.914 44.152 45.100 -0.056 0.000 1.037 189 G HN 0.818 nan 8.290 nan 0.000 0.508 190 K N -0.180 120.191 120.400 -0.049 0.000 2.524 190 K HA 0.461 4.775 4.320 -0.009 0.000 0.279 190 K C 0.836 177.401 176.600 -0.059 0.000 0.993 190 K CA 1.623 57.882 56.287 -0.046 0.000 1.030 190 K CB 0.196 32.677 32.500 -0.031 0.000 0.891 190 K HN 1.346 nan 8.250 nan 0.000 0.488 191 G N 1.540 110.305 108.800 -0.058 0.000 2.710 191 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.668 191 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.668 191 G C -1.129 173.714 174.900 -0.095 0.000 1.320 191 G CA -0.404 44.658 45.100 -0.063 0.000 0.860 191 G HN 0.691 nan 8.290 nan 0.000 0.538 192 E N 0.021 120.169 120.200 -0.086 0.000 2.277 192 E HA 0.749 5.093 4.350 -0.009 0.000 0.274 192 E C -0.114 176.383 176.600 -0.172 0.000 1.022 192 E CA -0.971 55.365 56.400 -0.106 0.000 0.853 192 E CB 1.391 31.059 29.700 -0.053 0.000 1.086 192 E HN 0.500 nan 8.360 nan 0.000 0.397 193 R N 2.214 122.590 120.500 -0.207 0.000 2.637 193 R HA 0.342 4.676 4.340 -0.009 0.000 0.291 193 R C -0.971 175.335 176.300 0.010 0.000 0.963 193 R CA -0.906 55.003 56.100 -0.318 0.000 0.901 193 R CB 1.442 31.541 30.300 -0.334 0.000 1.160 193 R HN 0.669 nan 8.270 nan 0.000 0.457 194 N N 0.579 119.496 118.700 0.362 0.000 2.425 194 N HA 0.343 5.077 4.740 -0.009 0.000 0.268 194 N C -0.995 174.613 175.510 0.163 0.000 0.991 194 N CA -0.462 52.721 53.050 0.222 0.000 0.931 194 N CB 1.981 40.584 38.487 0.192 0.000 1.130 194 N HN 0.106 nan 8.380 nan 0.000 0.493 195 V N 3.063 123.032 119.914 0.092 0.000 2.540 195 V HA 0.381 4.496 4.120 -0.009 0.000 0.302 195 V C -0.393 175.735 176.094 0.056 0.000 1.035 195 V CA -0.810 61.526 62.300 0.060 0.000 0.873 195 V CB 1.799 33.664 31.823 0.069 0.000 0.992 195 V HN 0.530 nan 8.190 nan 0.000 0.428 196 L N 5.800 127.030 121.223 0.011 0.000 2.296 196 L HA 0.619 4.953 4.340 -0.009 0.000 0.286 196 L C -0.933 175.963 176.870 0.044 0.000 1.023 196 L CA -0.403 54.460 54.840 0.038 0.000 0.812 196 L CB 1.034 43.110 42.059 0.029 0.000 1.223 196 L HN 0.459 nan 8.230 nan 0.000 0.421 197 I N 5.403 126.024 120.570 0.085 0.000 2.339 197 I HA 0.218 4.383 4.170 -0.009 0.000 0.290 197 I C -0.729 175.488 176.117 0.166 0.000 0.994 197 I CA -0.189 61.172 61.300 0.102 0.000 1.191 197 I CB 1.152 39.194 38.000 0.070 0.000 1.343 197 I HN 0.533 nan 8.210 nan 0.000 0.458 198 F N 6.320 126.296 119.950 0.044 0.000 2.325 198 F HA 0.357 4.878 4.527 -0.010 0.000 0.369 198 F C -0.202 175.690 175.800 0.153 0.000 1.095 198 F CA -0.472 57.600 58.000 0.120 0.000 1.082 198 F CB 0.613 39.698 39.000 0.141 0.000 1.289 198 F HN 0.365 nan 8.300 nan 0.000 0.462 199 D N 6.751 127.170 120.400 0.032 0.000 2.460 199 D HA 0.227 4.862 4.640 -0.009 0.000 0.232 199 D C -1.601 174.776 176.300 0.128 0.000 1.079 199 D CA -0.275 53.772 54.000 0.078 0.000 0.864 199 D CB 1.286 42.098 40.800 0.021 0.000 1.048 199 D HN 0.510 nan 8.370 nan 0.000 0.523 200 L N 4.519 125.848 121.223 0.176 0.000 2.324 200 L HA 0.667 5.001 4.340 -0.009 0.000 0.274 200 L C 0.391 177.358 176.870 0.162 0.000 1.012 200 L CA -0.259 54.697 54.840 0.194 0.000 0.859 200 L CB 1.278 43.404 42.059 0.112 0.000 1.224 200 L HN 0.373 nan 8.230 nan 0.000 0.429 201 G N 2.296 111.178 108.800 0.137 0.000 2.882 201 G HA2 0.412 4.367 3.960 -0.009 0.000 0.164 201 G HA3 0.412 4.367 3.960 -0.009 0.000 0.164 201 G C 0.639 175.605 174.900 0.110 0.000 1.429 201 G CA 0.064 45.236 45.100 0.119 0.000 1.059 201 G HN 0.665 nan 8.290 nan 0.000 0.581 202 G N -1.113 107.767 108.800 0.134 0.000 2.459 202 G HA2 0.320 4.275 3.960 -0.009 0.000 0.213 202 G HA3 0.320 4.275 3.960 -0.009 0.000 0.213 202 G C 1.260 176.211 174.900 0.085 0.000 1.155 202 G CA 1.412 46.597 45.100 0.142 0.000 0.811 202 G HN 0.983 nan 8.290 nan 0.000 0.534 203 G N -0.731 108.126 108.800 0.095 0.000 2.833 203 G HA2 0.372 4.326 3.960 -0.009 0.000 0.214 203 G HA3 0.372 4.326 3.960 -0.009 0.000 0.214 203 G C 0.551 175.468 174.900 0.028 0.000 1.075 203 G CA 1.039 46.180 45.100 0.068 0.000 0.799 203 G HN 0.711 nan 8.290 nan 0.000 0.541 204 T N -2.427 112.160 114.554 0.056 0.000 2.901 204 T HA 0.673 5.017 4.350 -0.009 0.000 0.293 204 T C -1.673 173.116 174.700 0.148 0.000 1.084 204 T CA -0.960 61.181 62.100 0.067 0.000 1.008 204 T CB 2.653 71.560 68.868 0.065 0.000 1.170 204 T HN 0.119 nan 8.240 nan 0.000 0.509 205 F N 1.709 121.630 119.950 -0.049 0.000 2.496 205 F HA 0.593 5.117 4.527 -0.005 0.000 0.341 205 F C -1.563 174.187 175.800 -0.083 0.000 1.134 205 F CA -1.538 56.404 58.000 -0.096 0.000 0.968 205 F CB 1.181 40.114 39.000 -0.111 0.000 1.205 205 F HN 0.592 nan 8.300 nan 0.000 0.436 206 D N 5.641 125.813 120.400 -0.380 0.000 2.502 206 D HA 0.446 5.080 4.640 -0.009 0.000 0.249 206 D C -1.004 174.979 176.300 -0.529 0.000 1.092 206 D CA -0.152 53.615 54.000 -0.388 0.000 0.839 206 D CB 2.924 43.684 40.800 -0.067 0.000 1.264 206 D HN 0.238 nan 8.370 nan 0.000 0.511 207 V N 1.783 121.382 119.914 -0.525 0.000 2.417 207 V HA 0.487 4.602 4.120 -0.009 0.000 0.291 207 V C -0.104 175.924 176.094 -0.110 0.000 1.024 207 V CA -0.373 61.740 62.300 -0.312 0.000 0.861 207 V CB 1.779 33.424 31.823 -0.297 0.000 0.985 207 V HN 0.489 nan 8.190 nan 0.000 0.436 208 S N 5.199 120.886 115.700 -0.020 0.000 2.538 208 S HA 0.745 5.210 4.470 -0.009 0.000 0.288 208 S C -0.889 173.747 174.600 0.061 0.000 1.108 208 S CA -0.446 57.768 58.200 0.024 0.000 0.971 208 S CB 1.778 64.993 63.200 0.025 0.000 1.041 208 S HN 0.454 nan 8.310 nan 0.000 0.483 209 I N 3.008 123.621 120.570 0.071 0.000 2.355 209 I HA 0.453 4.617 4.170 -0.009 0.000 0.288 209 I C -0.696 175.476 176.117 0.092 0.000 0.999 209 I CA -0.157 61.196 61.300 0.088 0.000 1.163 209 I CB 0.998 39.054 38.000 0.093 0.000 1.316 209 I HN 0.471 nan 8.210 nan 0.000 0.454 210 L N 5.055 126.342 121.223 0.106 0.000 2.342 210 L HA 0.694 5.028 4.340 -0.009 0.000 0.271 210 L C -0.097 176.825 176.870 0.086 0.000 1.008 210 L CA -0.656 54.260 54.840 0.127 0.000 0.818 210 L CB 1.945 44.135 42.059 0.219 0.000 1.296 210 L HN 0.403 nan 8.230 nan 0.000 0.427 211 T N 3.204 117.793 114.554 0.058 0.000 2.797 211 T HA 0.601 4.946 4.350 -0.009 0.000 0.279 211 T C -0.421 174.227 174.700 -0.087 0.000 0.991 211 T CA -0.349 61.755 62.100 0.005 0.000 0.979 211 T CB 1.258 70.136 68.868 0.016 0.000 0.943 211 T HN 0.141 nan 8.240 nan 0.000 0.444 212 I N 3.382 123.843 120.570 -0.182 0.000 2.433 212 I HA 0.532 4.697 4.170 -0.009 0.000 0.292 212 I C -0.263 175.703 176.117 -0.252 0.000 1.001 212 I CA -1.218 59.854 61.300 -0.380 0.000 1.119 212 I CB 1.573 39.252 38.000 -0.536 0.000 1.289 212 I HN 0.582 nan 8.210 nan 0.000 0.438 213 D N 5.773 126.037 120.400 -0.226 0.000 2.616 213 D HA 0.179 4.814 4.640 -0.009 0.000 0.238 213 D C -0.320 175.906 176.300 -0.123 0.000 1.354 213 D CA -0.024 53.890 54.000 -0.144 0.000 0.970 213 D CB 1.165 41.911 40.800 -0.091 0.000 1.369 213 D HN 0.555 nan 8.370 nan 0.000 0.585 214 D N 3.102 123.436 120.400 -0.110 0.000 2.772 214 D HA -0.171 4.464 4.640 -0.009 0.000 0.233 214 D C 0.971 177.228 176.300 -0.073 0.000 1.143 214 D CA 1.877 55.832 54.000 -0.075 0.000 0.700 214 D CB -1.005 39.766 40.800 -0.048 0.000 1.076 214 D HN 0.978 nan 8.370 nan 0.000 0.430 215 G N -0.962 107.764 108.800 -0.123 0.000 2.184 215 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.264 215 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.264 215 G C 0.321 175.194 174.900 -0.045 0.000 0.975 215 G CA 0.376 45.428 45.100 -0.080 0.000 0.642 215 G HN 0.466 nan 8.290 nan 0.000 0.536 216 I N 0.914 121.420 120.570 -0.106 0.000 2.331 216 I HA 0.547 4.711 4.170 -0.009 0.000 0.292 216 I C -0.039 176.021 176.117 -0.095 0.000 0.998 216 I CA -1.516 59.777 61.300 -0.011 0.000 1.267 216 I CB 0.524 38.519 38.000 -0.008 0.000 1.386 216 I HN -0.053 nan 8.210 nan 0.000 0.476 217 F N 4.433 124.387 119.950 0.006 0.000 2.420 217 F HA 0.414 4.935 4.527 -0.010 0.000 0.342 217 F C 0.694 176.501 175.800 0.012 0.000 1.113 217 F CA -0.501 57.505 58.000 0.009 0.000 1.059 217 F CB 1.218 40.224 39.000 0.009 0.000 1.128 217 F HN 0.430 nan 8.300 nan 0.000 0.475 218 E N 2.567 122.868 120.200 0.168 0.000 2.234 218 E HA 0.463 4.807 4.350 -0.009 0.000 0.266 218 E C -1.655 175.014 176.600 0.115 0.000 0.877 218 E CA -0.717 55.751 56.400 0.114 0.000 0.758 218 E CB 1.985 31.724 29.700 0.064 0.000 1.170 218 E HN 0.397 nan 8.360 nan 0.000 0.415 219 V N 6.206 126.179 119.914 0.098 0.000 2.405 219 V HA 0.072 4.187 4.120 -0.009 0.000 0.264 219 V C 1.082 177.219 176.094 0.071 0.000 1.048 219 V CA -0.094 62.258 62.300 0.086 0.000 0.966 219 V CB 0.918 32.785 31.823 0.073 0.000 1.015 219 V HN 0.665 nan 8.190 nan 0.000 0.477 220 K N 3.305 123.748 120.400 0.071 0.000 2.262 220 K HA 0.416 4.730 4.320 -0.009 0.000 0.200 220 K C 0.501 177.135 176.600 0.057 0.000 1.049 220 K CA 0.836 57.160 56.287 0.061 0.000 0.979 220 K CB 0.737 33.275 32.500 0.063 0.000 0.773 220 K HN 0.759 nan 8.250 nan 0.000 0.474 221 A N 0.562 123.418 122.820 0.060 0.000 2.599 221 A HA 0.508 4.822 4.320 -0.009 0.000 0.294 221 A C -1.022 176.589 177.584 0.046 0.000 1.055 221 A CA -0.601 51.467 52.037 0.051 0.000 0.683 221 A CB 1.212 20.243 19.000 0.052 0.000 1.278 221 A HN 0.086 nan 8.150 nan 0.000 0.412 222 T N -1.193 113.380 114.554 0.032 0.000 2.933 222 T HA 0.986 5.330 4.350 -0.009 0.000 0.305 222 T C -0.366 174.316 174.700 -0.030 0.000 1.092 222 T CA 0.058 62.168 62.100 0.016 0.000 1.008 222 T CB 1.538 70.447 68.868 0.068 0.000 1.102 222 T HN 2.478 nan 8.240 nan 0.000 0.469 223 A N 0.732 123.498 122.820 -0.090 0.000 2.568 223 A HA 1.090 5.405 4.320 -0.009 0.000 0.291 223 A C 0.165 177.592 177.584 -0.261 0.000 1.159 223 A CA -0.233 51.727 52.037 -0.129 0.000 0.679 223 A CB 1.054 20.004 19.000 -0.084 0.000 1.285 223 A HN 2.387 nan 8.150 nan 0.000 0.428 224 G N -0.823 107.829 108.800 -0.247 0.000 2.291 224 G HA2 0.464 4.418 3.960 -0.009 0.000 0.249 224 G HA3 0.464 4.418 3.960 -0.009 0.000 0.249 224 G C -2.204 172.651 174.900 -0.074 0.000 1.340 224 G CA 0.285 45.169 45.100 -0.361 0.000 1.017 224 G HN 1.345 nan 8.290 nan 0.000 0.470 225 D N -0.536 119.869 120.400 0.008 0.000 2.738 225 D HA 0.460 5.095 4.640 -0.009 0.000 0.218 225 D C 1.393 177.718 176.300 0.040 0.000 1.345 225 D CA 0.497 54.538 54.000 0.068 0.000 0.943 225 D CB 1.284 42.184 40.800 0.166 0.000 1.514 225 D HN 0.757 nan 8.370 nan 0.000 0.585 226 T N -0.020 114.517 114.554 -0.029 0.000 3.113 226 T HA -0.047 4.297 4.350 -0.009 0.000 0.263 226 T C 0.735 175.259 174.700 -0.294 0.000 1.143 226 T CA 0.886 62.915 62.100 -0.120 0.000 1.090 226 T CB -0.147 68.632 68.868 -0.149 0.000 0.922 226 T HN 0.425 nan 8.240 nan 0.000 0.521 227 H N -0.147 118.940 119.070 0.028 0.000 2.591 227 H HA 0.526 5.076 4.556 -0.010 0.000 0.241 227 H C -1.073 174.249 175.328 -0.010 0.000 1.292 227 H CA -0.633 55.417 56.048 0.004 0.000 1.022 227 H CB 0.545 30.284 29.762 -0.038 0.000 1.875 227 H HN 0.243 nan 8.280 nan 0.000 0.570 228 L N 0.423 121.683 121.223 0.062 0.000 2.439 228 L HA 0.689 5.023 4.340 -0.009 0.000 0.270 228 L C -0.383 176.452 176.870 -0.058 0.000 0.972 228 L CA -0.126 54.715 54.840 0.002 0.000 0.836 228 L CB 1.765 43.859 42.059 0.058 0.000 1.255 228 L HN 0.341 nan 8.230 nan 0.000 0.404 229 G N 1.933 110.579 108.800 -0.257 0.000 2.428 229 G HA2 0.392 4.347 3.960 -0.009 0.000 0.304 229 G HA3 0.392 4.347 3.960 -0.009 0.000 0.304 229 G C 0.285 174.776 174.900 -0.681 0.000 1.303 229 G CA -0.086 44.839 45.100 -0.291 0.000 0.825 229 G HN 0.841 nan 8.290 nan 0.000 0.484 230 G N -0.459 108.156 108.800 -0.308 0.000 2.475 230 G HA2 -0.112 3.843 3.960 -0.009 0.000 0.220 230 G HA3 -0.112 3.843 3.960 -0.009 0.000 0.220 230 G C 1.223 176.047 174.900 -0.126 0.000 1.125 230 G CA 1.706 46.717 45.100 -0.148 0.000 0.755 230 G HN 0.665 nan 8.290 nan 0.000 0.565 231 E N 0.506 120.654 120.200 -0.087 0.000 2.153 231 E HA -0.101 4.243 4.350 -0.009 0.000 0.194 231 E C 1.878 178.449 176.600 -0.048 0.000 0.988 231 E CA 0.954 57.350 56.400 -0.007 0.000 0.811 231 E CB -0.035 29.689 29.700 0.039 0.000 0.746 231 E HN 0.431 nan 8.360 nan 0.000 0.466 232 D N 0.110 120.386 120.400 -0.207 0.000 2.183 232 D HA -0.109 4.526 4.640 -0.009 0.000 0.203 232 D C 1.633 177.927 176.300 -0.010 0.000 0.969 232 D CA 0.814 54.721 54.000 -0.154 0.000 0.842 232 D CB -0.033 40.625 40.800 -0.236 0.000 0.957 232 D HN 0.168 nan 8.370 nan 0.000 0.484 233 F N 1.855 121.890 119.950 0.141 0.000 2.206 233 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 233 F C 2.133 178.074 175.800 0.236 0.000 1.090 233 F CA 0.307 58.426 58.000 0.199 0.000 1.323 233 F CB -0.877 38.354 39.000 0.385 0.000 1.028 233 F HN -0.166 nan 8.300 nan 0.000 0.492 234 D N 0.235 120.826 120.400 0.319 0.000 2.123 234 D HA -0.191 4.443 4.640 -0.009 0.000 0.196 234 D C 1.862 178.279 176.300 0.195 0.000 0.992 234 D CA 1.301 55.442 54.000 0.235 0.000 0.833 234 D CB -0.721 40.173 40.800 0.156 0.000 0.954 234 D HN 0.270 nan 8.370 nan 0.000 0.455 235 N N 0.025 118.811 118.700 0.144 0.000 2.166 235 N HA -0.101 4.633 4.740 -0.009 0.000 0.186 235 N C 1.732 177.309 175.510 0.112 0.000 1.019 235 N CA 0.772 53.887 53.050 0.108 0.000 0.856 235 N CB 0.216 38.742 38.487 0.065 0.000 0.993 235 N HN -0.022 nan 8.380 nan 0.000 0.426 236 R N 0.390 120.967 120.500 0.128 0.000 2.096 236 R HA -0.025 4.309 4.340 -0.009 0.000 0.235 236 R C 2.049 178.413 176.300 0.106 0.000 1.127 236 R CA 0.715 56.868 56.100 0.088 0.000 0.968 236 R CB -0.874 29.457 30.300 0.052 0.000 0.861 236 R HN 0.366 nan 8.270 nan 0.000 0.440 237 L N 0.065 121.394 121.223 0.177 0.000 2.093 237 L HA -0.124 4.211 4.340 -0.009 0.000 0.208 237 L C 2.455 179.461 176.870 0.225 0.000 1.085 237 L CA 0.746 55.691 54.840 0.174 0.000 0.755 237 L CB -0.433 41.802 42.059 0.293 0.000 0.904 237 L HN -0.079 nan 8.230 nan 0.000 0.435 238 V N 0.285 120.338 119.914 0.233 0.000 2.295 238 V HA -0.290 3.824 4.120 -0.009 0.000 0.246 238 V C 2.213 178.400 176.094 0.156 0.000 1.049 238 V CA 1.938 64.372 62.300 0.224 0.000 1.024 238 V CB -0.627 31.280 31.823 0.141 0.000 0.648 238 V HN 0.508 nan 8.190 nan 0.000 0.447 239 N N -0.415 118.346 118.700 0.102 0.000 2.166 239 N HA -0.188 4.546 4.740 -0.009 0.000 0.186 239 N C 1.789 177.333 175.510 0.056 0.000 1.019 239 N CA 1.760 54.846 53.050 0.061 0.000 0.856 239 N CB -0.572 37.941 38.487 0.043 0.000 0.993 239 N HN 0.746 nan 8.380 nan 0.000 0.426 240 H N -0.046 118.983 119.070 -0.068 0.000 2.321 240 H HA -0.033 4.520 4.556 -0.005 0.000 0.300 240 H C 1.450 176.705 175.328 -0.121 0.000 1.087 240 H CA 1.634 57.583 56.048 -0.166 0.000 1.319 240 H CB -0.333 29.221 29.762 -0.346 0.000 1.379 240 H HN 0.064 nan 8.280 nan 0.000 0.501 241 F N -0.559 119.423 119.950 0.054 0.000 2.367 241 F HA -0.031 4.493 4.527 -0.005 0.000 0.298 241 F C 2.560 178.347 175.800 -0.022 0.000 1.094 241 F CA 0.640 58.679 58.000 0.065 0.000 1.409 241 F CB -0.601 38.577 39.000 0.297 0.000 1.064 241 F HN 0.074 nan 8.300 nan 0.000 0.528 242 V N -0.157 119.816 119.914 0.098 0.000 2.343 242 V HA -0.229 3.886 4.120 -0.009 0.000 0.247 242 V C 2.368 178.468 176.094 0.009 0.000 1.051 242 V CA 1.750 64.037 62.300 -0.020 0.000 1.036 242 V CB -0.367 31.429 31.823 -0.045 0.000 0.654 242 V HN 0.199 nan 8.190 nan 0.000 0.451 243 E N -0.239 119.958 120.200 -0.004 0.000 2.106 243 E HA -0.222 4.123 4.350 -0.009 0.000 0.192 243 E C 2.173 178.778 176.600 0.009 0.000 0.984 243 E CA 1.189 57.583 56.400 -0.010 0.000 0.806 243 E CB -0.165 29.516 29.700 -0.032 0.000 0.750 243 E HN 0.755 nan 8.360 nan 0.000 0.458 244 E N -0.280 119.930 120.200 0.015 0.000 2.072 244 E HA -0.167 4.177 4.350 -0.009 0.000 0.191 244 E C 1.910 178.612 176.600 0.170 0.000 0.985 244 E CA 0.573 57.036 56.400 0.104 0.000 0.801 244 E CB -0.167 29.682 29.700 0.248 0.000 0.750 244 E HN 0.150 nan 8.360 nan 0.000 0.452 245 F N 1.508 121.448 119.950 -0.016 0.000 2.171 245 F HA -0.107 4.414 4.527 -0.011 0.000 0.300 245 F C 2.088 177.880 175.800 -0.013 0.000 1.090 245 F CA 1.443 59.394 58.000 -0.081 0.000 1.293 245 F CB 0.094 38.861 39.000 -0.388 0.000 1.013 245 F HN -0.107 nan 8.300 nan 0.000 0.486 246 K N -0.251 120.253 120.400 0.173 0.000 2.026 246 K HA -0.173 4.141 4.320 -0.009 0.000 0.208 246 K C 2.268 178.877 176.600 0.015 0.000 1.048 246 K CA 1.484 57.827 56.287 0.094 0.000 0.929 246 K CB -0.198 32.332 32.500 0.050 0.000 0.713 246 K HN 0.215 nan 8.250 nan 0.000 0.439 247 R N 0.730 121.227 120.500 -0.005 0.000 2.073 247 R HA -0.090 4.244 4.340 -0.009 0.000 0.234 247 R C 2.178 178.417 176.300 -0.102 0.000 1.134 247 R CA 1.216 57.295 56.100 -0.035 0.000 0.952 247 R CB -0.018 30.271 30.300 -0.020 0.000 0.850 247 R HN 0.060 nan 8.270 nan 0.000 0.433 248 K N -0.344 119.941 120.400 -0.192 0.000 2.062 248 K HA -0.088 4.227 4.320 -0.009 0.000 0.205 248 K C 1.417 177.648 176.600 -0.616 0.000 1.051 248 K CA 1.571 57.602 56.287 -0.428 0.000 0.941 248 K CB -0.138 32.000 32.500 -0.604 0.000 0.719 248 K HN 0.464 nan 8.250 nan 0.000 0.440 249 H N -0.316 118.612 119.070 -0.237 0.000 2.893 249 H HA 0.267 4.817 4.556 -0.009 0.000 0.270 249 H C -0.385 174.909 175.328 -0.056 0.000 1.095 249 H CA -0.294 55.631 56.048 -0.206 0.000 1.186 249 H CB 0.589 30.079 29.762 -0.454 0.000 1.562 249 H HN 0.017 nan 8.280 nan 0.000 0.536 250 K N 0.820 121.246 120.400 0.043 0.000 3.088 250 K HA -0.219 4.096 4.320 -0.009 0.000 0.273 250 K C -0.706 175.966 176.600 0.120 0.000 1.111 250 K CA 0.745 57.072 56.287 0.067 0.000 0.803 250 K CB -1.041 31.490 32.500 0.051 0.000 1.226 250 K HN 0.378 nan 8.250 nan 0.000 0.485 251 K N 0.817 121.331 120.400 0.189 0.000 2.316 251 K HA 0.218 4.533 4.320 -0.009 0.000 0.251 251 K C -0.912 175.757 176.600 0.116 0.000 0.934 251 K CA -0.946 55.475 56.287 0.225 0.000 0.802 251 K CB 1.644 34.402 32.500 0.431 0.000 1.171 251 K HN -0.034 nan 8.250 nan 0.000 0.426 252 D N 3.693 124.070 120.400 -0.039 0.000 2.373 252 D HA 0.135 4.770 4.640 -0.009 0.000 0.227 252 D C 0.615 176.635 176.300 -0.466 0.000 1.091 252 D CA -0.571 53.333 54.000 -0.161 0.000 0.840 252 D CB 0.806 41.560 40.800 -0.075 0.000 1.060 252 D HN 0.609 nan 8.370 nan 0.000 0.502 253 I N 1.355 121.506 120.570 -0.697 0.000 3.684 253 I HA 0.032 4.196 4.170 -0.009 0.000 0.304 253 I C 1.417 177.244 176.117 -0.483 0.000 1.278 253 I CA -0.010 60.657 61.300 -1.055 0.000 1.272 253 I CB -0.018 37.267 38.000 -1.191 0.000 1.029 253 I HN 0.185 nan 8.210 nan 0.000 0.458 254 S N 0.592 116.119 115.700 -0.288 0.000 2.500 254 S HA -0.129 4.335 4.470 -0.009 0.000 0.239 254 S C 1.731 176.281 174.600 -0.084 0.000 0.989 254 S CA 0.765 58.876 58.200 -0.147 0.000 0.951 254 S CB -0.351 62.793 63.200 -0.094 0.000 0.759 254 S HN 0.597 nan 8.310 nan 0.000 0.523 255 Q N 1.245 121.001 119.800 -0.074 0.000 2.339 255 Q HA 0.226 4.561 4.340 -0.009 0.000 0.205 255 Q C 0.451 176.475 176.000 0.041 0.000 0.925 255 Q CA 0.184 55.988 55.803 0.002 0.000 0.898 255 Q CB -0.544 28.214 28.738 0.033 0.000 1.013 255 Q HN 0.596 nan 8.270 nan 0.000 0.504 256 N N 2.103 120.840 118.700 0.062 0.000 2.399 256 N HA -0.005 4.729 4.740 -0.009 0.000 0.259 256 N C 0.492 176.037 175.510 0.059 0.000 1.160 256 N CA 0.185 53.310 53.050 0.126 0.000 0.946 256 N CB 0.716 39.387 38.487 0.307 0.000 1.156 256 N HN 0.044 nan 8.380 nan 0.000 0.489 257 K N 2.888 123.323 120.400 0.058 0.000 2.032 257 K HA -0.183 4.131 4.320 -0.009 0.000 0.209 257 K C 1.815 178.444 176.600 0.049 0.000 1.048 257 K CA 1.278 57.596 56.287 0.051 0.000 0.927 257 K CB 0.105 32.641 32.500 0.061 0.000 0.712 257 K HN 0.457 nan 8.250 nan 0.000 0.441 258 R N 0.756 121.288 120.500 0.054 0.000 2.081 258 R HA -0.146 4.189 4.340 -0.009 0.000 0.235 258 R C 2.183 178.503 176.300 0.035 0.000 1.131 258 R CA 1.553 57.681 56.100 0.046 0.000 0.960 258 R CB -0.280 30.047 30.300 0.044 0.000 0.856 258 R HN 0.220 nan 8.270 nan 0.000 0.436 259 A N -0.050 122.795 122.820 0.041 0.000 1.902 259 A HA -0.104 4.210 4.320 -0.009 0.000 0.217 259 A C 2.266 179.827 177.584 -0.037 0.000 1.181 259 A CA 1.663 53.704 52.037 0.006 0.000 0.623 259 A CB -0.568 18.448 19.000 0.027 0.000 0.818 259 A HN 0.235 nan 8.150 nan 0.000 0.443 260 V N -0.083 119.812 119.914 -0.032 0.000 2.427 260 V HA -0.201 3.914 4.120 -0.009 0.000 0.248 260 V C 2.669 178.768 176.094 0.007 0.000 1.051 260 V CA 2.274 64.557 62.300 -0.028 0.000 1.048 260 V CB -0.770 31.042 31.823 -0.018 0.000 0.666 260 V HN 0.624 nan 8.190 nan 0.000 0.456 261 R N 0.671 121.182 120.500 0.019 0.000 2.075 261 R HA -0.071 4.264 4.340 -0.009 0.000 0.232 261 R C 2.335 178.644 176.300 0.015 0.000 1.126 261 R CA 1.584 57.699 56.100 0.025 0.000 0.963 261 R CB -0.466 29.855 30.300 0.036 0.000 0.858 261 R HN 0.424 nan 8.270 nan 0.000 0.435 262 R N -0.307 120.199 120.500 0.011 0.000 2.092 262 R HA -0.086 4.249 4.340 -0.009 0.000 0.231 262 R C 2.110 178.415 176.300 0.009 0.000 1.119 262 R CA 1.341 57.445 56.100 0.006 0.000 0.970 262 R CB -0.553 29.752 30.300 0.008 0.000 0.864 262 R HN 0.175 nan 8.270 nan 0.000 0.440 263 L N 1.292 122.521 121.223 0.011 0.000 2.093 263 L HA -0.131 4.203 4.340 -0.009 0.000 0.208 263 L C 2.381 179.291 176.870 0.067 0.000 1.085 263 L CA 1.677 56.538 54.840 0.036 0.000 0.755 263 L CB -0.422 41.650 42.059 0.021 0.000 0.904 263 L HN -0.000 nan 8.230 nan 0.000 0.435 264 R N -1.304 119.230 120.500 0.057 0.000 2.081 264 R HA -0.152 4.183 4.340 -0.009 0.000 0.235 264 R C 1.992 178.323 176.300 0.053 0.000 1.131 264 R CA 1.950 58.093 56.100 0.071 0.000 0.960 264 R CB -0.439 29.893 30.300 0.053 0.000 0.856 264 R HN 0.390 nan 8.270 nan 0.000 0.436 265 T N 0.540 115.108 114.554 0.022 0.000 2.746 265 T HA -0.104 4.241 4.350 -0.009 0.000 0.267 265 T C 1.769 176.471 174.700 0.005 0.000 1.039 265 T CA 1.389 63.490 62.100 0.002 0.000 1.142 265 T CB -0.251 68.604 68.868 -0.020 0.000 0.866 265 T HN 0.482 nan 8.240 nan 0.000 0.444 266 A N 0.355 123.177 122.820 0.003 0.000 1.930 266 A HA -0.090 4.224 4.320 -0.009 0.000 0.217 266 A C 2.667 180.256 177.584 0.007 0.000 1.175 266 A CA 1.304 53.330 52.037 -0.019 0.000 0.627 266 A CB -1.183 17.789 19.000 -0.046 0.000 0.815 266 A HN 0.629 nan 8.150 nan 0.000 0.443 267 C N -0.902 118.440 119.300 0.070 0.000 2.440 267 C HA -0.058 4.397 4.460 -0.009 0.000 0.278 267 C C 2.621 177.658 174.990 0.078 0.000 1.295 267 C CA 1.104 60.205 59.018 0.138 0.000 1.738 267 C CB -1.066 26.817 27.740 0.239 0.000 1.987 267 C HN 0.773 nan 8.230 nan 0.000 0.492 268 E N 0.885 121.124 120.200 0.065 0.000 2.077 268 E HA -0.263 4.081 4.350 -0.009 0.000 0.193 268 E C 2.382 178.985 176.600 0.005 0.000 0.989 268 E CA 1.146 57.577 56.400 0.051 0.000 0.800 268 E CB -0.177 29.561 29.700 0.063 0.000 0.746 268 E HN 0.570 nan 8.360 nan 0.000 0.452 269 R N 0.084 120.580 120.500 -0.006 0.000 2.073 269 R HA -0.123 4.212 4.340 -0.009 0.000 0.234 269 R C 2.248 178.518 176.300 -0.050 0.000 1.134 269 R CA 1.450 57.532 56.100 -0.030 0.000 0.952 269 R CB -0.334 29.946 30.300 -0.034 0.000 0.850 269 R HN 0.191 nan 8.270 nan 0.000 0.433 270 A N 1.278 124.071 122.820 -0.046 0.000 1.933 270 A HA -0.210 4.104 4.320 -0.009 0.000 0.218 270 A C 2.090 179.594 177.584 -0.134 0.000 1.175 270 A CA 1.690 53.690 52.037 -0.061 0.000 0.628 270 A CB -0.567 18.428 19.000 -0.008 0.000 0.814 270 A HN 0.440 nan 8.150 nan 0.000 0.444 271 K N -0.256 120.038 120.400 -0.177 0.000 2.032 271 K HA -0.194 4.120 4.320 -0.009 0.000 0.209 271 K C 2.260 178.718 176.600 -0.236 0.000 1.048 271 K CA 1.555 57.617 56.287 -0.374 0.000 0.927 271 K CB -0.234 32.119 32.500 -0.245 0.000 0.712 271 K HN 0.468 nan 8.250 nan 0.000 0.441 272 R N -0.167 120.263 120.500 -0.115 0.000 2.091 272 R HA -0.094 4.241 4.340 -0.009 0.000 0.238 272 R C 2.375 178.630 176.300 -0.075 0.000 1.136 272 R CA 1.914 57.969 56.100 -0.076 0.000 0.959 272 R CB -0.594 29.670 30.300 -0.060 0.000 0.856 272 R HN 0.275 nan 8.270 nan 0.000 0.437 273 T N 1.822 116.329 114.554 -0.078 0.000 2.788 273 T HA -0.068 4.277 4.350 -0.009 0.000 0.268 273 T C 1.728 176.392 174.700 -0.059 0.000 1.044 273 T CA 0.946 63.010 62.100 -0.060 0.000 1.139 273 T CB -0.094 68.741 68.868 -0.054 0.000 0.867 273 T HN 0.167 nan 8.240 nan 0.000 0.454 274 L N 0.956 122.121 121.223 -0.098 0.000 2.549 274 L HA 0.008 4.343 4.340 -0.009 0.000 0.229 274 L C 2.370 179.226 176.870 -0.024 0.000 1.158 274 L CA 0.462 55.258 54.840 -0.073 0.000 0.842 274 L CB -0.370 41.594 42.059 -0.159 0.000 0.952 274 L HN 0.225 nan 8.230 nan 0.000 0.452 275 S N -0.938 114.744 115.700 -0.031 0.000 2.470 275 S HA -0.060 4.405 4.470 -0.009 0.000 0.225 275 S C 2.041 176.637 174.600 -0.006 0.000 1.006 275 S CA 1.083 59.281 58.200 -0.005 0.000 0.934 275 S CB 0.216 63.411 63.200 -0.008 0.000 0.778 275 S HN 0.613 nan 8.310 nan 0.000 0.517 276 S N 0.613 116.305 115.700 -0.013 0.000 2.527 276 S HA 0.201 4.665 4.470 -0.009 0.000 0.227 276 S C 0.833 175.430 174.600 -0.006 0.000 1.059 276 S CA -0.042 58.152 58.200 -0.010 0.000 0.919 276 S CB 0.012 63.204 63.200 -0.013 0.000 0.805 276 S HN 0.382 nan 8.310 nan 0.000 0.500 277 S N 1.306 117.001 115.700 -0.008 0.000 2.704 277 S HA 0.545 5.010 4.470 -0.009 0.000 0.305 277 S C 0.690 175.293 174.600 0.006 0.000 1.107 277 S CA 0.021 58.220 58.200 -0.002 0.000 0.993 277 S CB 1.192 64.389 63.200 -0.006 0.000 1.110 277 S HN 0.366 nan 8.310 nan 0.000 0.534 278 T N -1.909 112.652 114.554 0.012 0.000 3.129 278 T HA 0.190 4.534 4.350 -0.009 0.000 0.251 278 T C 0.412 175.129 174.700 0.028 0.000 1.117 278 T CA 0.038 62.152 62.100 0.023 0.000 1.034 278 T CB -0.483 68.398 68.868 0.022 0.000 0.968 278 T HN 0.804 nan 8.240 nan 0.000 0.526 279 Q N 0.381 120.193 119.800 0.019 0.000 2.482 279 Q HA 0.766 5.100 4.340 -0.009 0.000 0.286 279 Q C -1.965 174.041 176.000 0.010 0.000 1.007 279 Q CA -1.298 54.520 55.803 0.025 0.000 0.801 279 Q CB 1.680 30.434 28.738 0.027 0.000 1.455 279 Q HN 0.234 nan 8.270 nan 0.000 0.398 280 A N 0.730 123.559 122.820 0.015 0.000 2.549 280 A HA 0.767 5.082 4.320 -0.009 0.000 0.297 280 A C -0.923 176.658 177.584 -0.005 0.000 1.061 280 A CA -0.135 51.899 52.037 -0.006 0.000 0.690 280 A CB 1.704 20.691 19.000 -0.022 0.000 1.287 280 A HN 1.036 nan 8.150 nan 0.000 0.402 281 S N 0.510 116.186 115.700 -0.040 0.000 2.537 281 S HA 0.846 5.310 4.470 -0.009 0.000 0.301 281 S C -0.918 173.595 174.600 -0.147 0.000 1.092 281 S CA -0.607 57.547 58.200 -0.077 0.000 1.048 281 S CB 1.126 64.287 63.200 -0.064 0.000 1.053 281 S HN 0.608 nan 8.310 nan 0.000 0.501 282 L N 1.639 122.713 121.223 -0.248 0.000 2.362 282 L HA 0.555 4.890 4.340 -0.009 0.000 0.275 282 L C -0.307 176.293 176.870 -0.451 0.000 0.998 282 L CA -0.154 54.489 54.840 -0.330 0.000 0.820 282 L CB 1.746 43.535 42.059 -0.451 0.000 1.270 282 L HN 0.815 nan 8.230 nan 0.000 0.415 283 E N 4.859 124.767 120.200 -0.487 0.000 2.279 283 E HA 0.505 4.849 4.350 -0.009 0.000 0.252 283 E C -1.278 174.994 176.600 -0.548 0.000 0.894 283 E CA -0.531 55.328 56.400 -0.901 0.000 0.785 283 E CB 2.111 31.167 29.700 -1.073 0.000 1.237 283 E HN 0.228 nan 8.360 nan 0.000 0.418 284 I N 2.413 122.780 120.570 -0.338 0.000 2.410 284 I HA 0.288 4.453 4.170 -0.009 0.000 0.286 284 I C -0.218 175.960 176.117 0.101 0.000 1.009 284 I CA -0.916 60.350 61.300 -0.055 0.000 1.111 284 I CB 1.254 39.296 38.000 0.070 0.000 1.262 284 I HN 0.394 nan 8.210 nan 0.000 0.443 285 D N 3.647 124.112 120.400 0.108 0.000 2.302 285 D HA 0.092 4.727 4.640 -0.009 0.000 0.248 285 D C 0.801 177.183 176.300 0.136 0.000 1.094 285 D CA 0.247 54.359 54.000 0.187 0.000 0.897 285 D CB 1.143 42.034 40.800 0.152 0.000 1.200 285 D HN 0.588 nan 8.370 nan 0.000 0.429 286 S N 1.037 116.824 115.700 0.145 0.000 3.559 286 S HA -0.220 4.245 4.470 -0.009 0.000 0.369 286 S C 1.064 175.722 174.600 0.097 0.000 0.987 286 S CA 0.093 58.354 58.200 0.101 0.000 1.187 286 S CB -0.972 62.264 63.200 0.059 0.000 0.914 286 S HN 0.482 nan 8.310 nan 0.000 0.480 287 L N 0.625 121.933 121.223 0.142 0.000 2.012 287 L HA 0.352 4.686 4.340 -0.009 0.000 0.210 287 L C 0.423 177.351 176.870 0.096 0.000 1.073 287 L CA 2.326 57.219 54.840 0.090 0.000 0.748 287 L CB -0.088 42.012 42.059 0.069 0.000 0.891 287 L HN 0.678 nan 8.230 nan 0.000 0.431 288 F N -0.271 119.626 119.950 -0.088 0.000 2.588 288 F HA 0.316 4.839 4.527 -0.008 0.000 0.314 288 F C 0.245 176.045 175.800 0.000 0.000 1.134 288 F CA -1.066 56.868 58.000 -0.111 0.000 0.961 288 F CB 0.899 39.707 39.000 -0.320 0.000 1.239 288 F HN 0.222 nan 8.300 nan 0.000 0.448 289 E N 3.816 123.678 120.200 -0.563 0.000 2.328 289 E HA -0.246 4.098 4.350 -0.009 0.000 0.233 289 E C 1.093 177.616 176.600 -0.129 0.000 1.219 289 E CA 0.998 57.161 56.400 -0.395 0.000 0.717 289 E CB -1.305 28.134 29.700 -0.434 0.000 1.210 289 E HN 1.340 nan 8.360 nan 0.000 0.381 290 G N -0.409 108.351 108.800 -0.068 0.000 2.189 290 G HA2 -0.340 3.614 3.960 -0.009 0.000 0.267 290 G HA3 -0.340 3.614 3.960 -0.009 0.000 0.267 290 G C 0.349 175.273 174.900 0.041 0.000 0.975 290 G CA 0.481 45.578 45.100 -0.006 0.000 0.644 290 G HN 0.438 nan 8.290 nan 0.000 0.537 291 I N 1.583 122.203 120.570 0.083 0.000 2.395 291 I HA 0.272 4.436 4.170 -0.009 0.000 0.289 291 I C -0.145 176.096 176.117 0.207 0.000 1.023 291 I CA -0.787 60.573 61.300 0.100 0.000 1.350 291 I CB 0.760 38.794 38.000 0.056 0.000 1.409 291 I HN -0.071 nan 8.210 nan 0.000 0.507 292 D N 5.486 126.006 120.400 0.199 0.000 2.304 292 D HA 0.227 4.862 4.640 -0.009 0.000 0.247 292 D C -0.797 175.807 176.300 0.507 0.000 1.089 292 D CA 0.183 54.381 54.000 0.330 0.000 0.910 292 D CB 1.318 42.284 40.800 0.277 0.000 1.199 292 D HN 0.198 nan 8.370 nan 0.000 0.426 293 F N 2.826 122.998 119.950 0.370 0.000 2.513 293 F HA 0.284 4.804 4.527 -0.011 0.000 0.358 293 F C -1.675 174.287 175.800 0.270 0.000 1.118 293 F CA -0.886 57.322 58.000 0.348 0.000 1.037 293 F CB 0.367 39.565 39.000 0.329 0.000 1.276 293 F HN 0.110 nan 8.300 nan 0.000 0.446 294 Y N 3.893 124.041 120.300 -0.253 0.000 2.328 294 Y HA 0.599 5.143 4.550 -0.010 0.000 0.333 294 Y C 0.449 176.091 175.900 -0.429 0.000 0.958 294 Y CA -0.638 57.285 58.100 -0.296 0.000 1.167 294 Y CB 1.895 40.286 38.460 -0.116 0.000 1.151 294 Y HN 0.616 nan 8.280 nan 0.000 0.470 295 T N 0.785 115.097 114.554 -0.403 0.000 2.626 295 T HA 0.805 5.149 4.350 -0.009 0.000 0.299 295 T C -1.120 173.483 174.700 -0.161 0.000 1.181 295 T CA -0.453 61.470 62.100 -0.294 0.000 1.053 295 T CB 1.305 69.901 68.868 -0.453 0.000 1.566 295 T HN 0.411 nan 8.240 nan 0.000 0.486 296 S N -0.026 115.668 115.700 -0.010 0.000 2.638 296 S HA 0.845 5.309 4.470 -0.009 0.000 0.274 296 S C -1.666 173.061 174.600 0.212 0.000 1.157 296 S CA -0.642 57.595 58.200 0.062 0.000 0.826 296 S CB 1.611 64.837 63.200 0.044 0.000 1.139 296 S HN 0.766 nan 8.310 nan 0.000 0.474 297 I N 0.790 121.478 120.570 0.196 0.000 2.841 297 I HA 0.500 4.665 4.170 -0.009 0.000 0.298 297 I C -0.748 175.441 176.117 0.120 0.000 1.304 297 I CA -0.106 61.324 61.300 0.216 0.000 1.019 297 I CB 2.358 40.556 38.000 0.331 0.000 1.282 297 I HN 0.641 nan 8.210 nan 0.000 0.432 298 T N 4.117 118.727 114.554 0.094 0.000 2.934 298 T HA 0.324 4.669 4.350 -0.009 0.000 0.283 298 T C 1.082 175.840 174.700 0.097 0.000 1.005 298 T CA -0.328 61.816 62.100 0.074 0.000 1.041 298 T CB 1.471 70.373 68.868 0.057 0.000 1.042 298 T HN 0.770 nan 8.240 nan 0.000 0.505 299 R N 1.953 122.510 120.500 0.095 0.000 2.091 299 R HA -0.086 4.249 4.340 -0.009 0.000 0.238 299 R C 2.270 178.664 176.300 0.158 0.000 1.136 299 R CA 1.909 58.100 56.100 0.152 0.000 0.959 299 R CB -0.812 29.554 30.300 0.110 0.000 0.856 299 R HN 0.722 nan 8.270 nan 0.000 0.437 300 A N 0.908 123.778 122.820 0.082 0.000 1.933 300 A HA -0.202 4.112 4.320 -0.009 0.000 0.218 300 A C 2.176 179.767 177.584 0.013 0.000 1.175 300 A CA 1.627 53.690 52.037 0.042 0.000 0.628 300 A CB -0.502 18.512 19.000 0.022 0.000 0.814 300 A HN 0.334 nan 8.150 nan 0.000 0.444 301 R N -1.093 119.416 120.500 0.015 0.000 2.075 301 R HA -0.099 4.235 4.340 -0.009 0.000 0.232 301 R C 1.771 178.028 176.300 -0.072 0.000 1.126 301 R CA 1.765 57.832 56.100 -0.056 0.000 0.963 301 R CB -0.858 29.395 30.300 -0.079 0.000 0.858 301 R HN 0.500 nan 8.270 nan 0.000 0.435 302 F N 1.589 121.463 119.950 -0.126 0.000 2.095 302 F HA -0.139 4.385 4.527 -0.006 0.000 0.298 302 F C 1.632 177.362 175.800 -0.117 0.000 1.104 302 F CA 2.006 59.937 58.000 -0.115 0.000 1.232 302 F CB -0.438 38.549 39.000 -0.022 0.000 0.987 302 F HN 0.134 nan 8.300 nan 0.000 0.475 303 E N 0.035 120.099 120.200 -0.228 0.000 2.085 303 E HA -0.245 4.099 4.350 -0.009 0.000 0.194 303 E C 2.104 178.497 176.600 -0.346 0.000 0.994 303 E CA 1.724 57.956 56.400 -0.281 0.000 0.801 303 E CB -0.293 29.392 29.700 -0.023 0.000 0.743 303 E HN 0.603 nan 8.360 nan 0.000 0.453 304 E N 0.613 120.675 120.200 -0.230 0.000 2.077 304 E HA -0.165 4.180 4.350 -0.009 0.000 0.193 304 E C 2.158 178.593 176.600 -0.274 0.000 0.989 304 E CA 0.742 57.019 56.400 -0.206 0.000 0.800 304 E CB -0.076 29.543 29.700 -0.136 0.000 0.746 304 E HN 0.242 nan 8.360 nan 0.000 0.452 305 L N -0.065 120.968 121.223 -0.317 0.000 2.191 305 L HA -0.151 4.183 4.340 -0.009 0.000 0.212 305 L C 1.713 178.350 176.870 -0.390 0.000 1.103 305 L CA 0.505 55.165 54.840 -0.299 0.000 0.769 305 L CB 0.027 41.929 42.059 -0.261 0.000 0.908 305 L HN 0.281 nan 8.230 nan 0.000 0.438 306 C N -1.550 117.337 119.300 -0.688 0.000 3.243 306 C HA 0.098 4.553 4.460 -0.009 0.000 0.286 306 C C 2.650 177.012 174.990 -1.047 0.000 1.373 306 C CA -0.005 58.432 59.018 -0.968 0.000 1.749 306 C CB -0.700 25.996 27.740 -1.740 0.000 2.313 306 C HN 0.607 nan 8.230 nan 0.000 0.644 307 S N 3.186 118.503 115.700 -0.638 0.000 2.372 307 S HA -0.293 4.172 4.470 -0.009 0.000 0.227 307 S C 1.584 176.043 174.600 -0.236 0.000 1.044 307 S CA 2.469 60.446 58.200 -0.370 0.000 1.050 307 S CB -0.562 62.514 63.200 -0.206 0.000 0.901 307 S HN 0.762 nan 8.310 nan 0.000 0.447 308 D N 2.359 122.640 120.400 -0.198 0.000 2.117 308 D HA -0.124 4.511 4.640 -0.009 0.000 0.197 308 D C 2.182 178.436 176.300 -0.076 0.000 0.987 308 D CA 1.188 55.125 54.000 -0.105 0.000 0.829 308 D CB -0.785 39.966 40.800 -0.083 0.000 0.961 308 D HN 0.515 nan 8.370 nan 0.000 0.460 309 L N -0.705 120.446 121.223 -0.120 0.000 2.017 309 L HA -0.153 4.182 4.340 -0.009 0.000 0.208 309 L C 2.795 179.734 176.870 0.115 0.000 1.073 309 L CA 0.992 55.841 54.840 0.015 0.000 0.745 309 L CB -0.552 41.583 42.059 0.127 0.000 0.894 309 L HN -0.099 nan 8.230 nan 0.000 0.432 310 F N 0.299 120.181 119.950 -0.114 0.000 2.095 310 F HA -0.191 4.326 4.527 -0.017 0.000 0.298 310 F C 2.806 178.551 175.800 -0.093 0.000 1.104 310 F CA 1.215 59.119 58.000 -0.160 0.000 1.232 310 F CB -1.045 37.807 39.000 -0.247 0.000 0.987 310 F HN 0.000 nan 8.300 nan 0.000 0.475 311 R N 0.512 121.086 120.500 0.123 0.000 2.096 311 R HA -0.157 4.178 4.340 -0.009 0.000 0.235 311 R C 2.451 178.774 176.300 0.039 0.000 1.127 311 R CA 1.569 57.705 56.100 0.059 0.000 0.968 311 R CB -0.298 30.018 30.300 0.026 0.000 0.861 311 R HN 0.372 nan 8.270 nan 0.000 0.440 312 S N -0.554 115.167 115.700 0.035 0.000 2.469 312 S HA -0.128 4.337 4.470 -0.009 0.000 0.238 312 S C 1.884 176.505 174.600 0.034 0.000 0.998 312 S CA 1.440 59.659 58.200 0.032 0.000 0.957 312 S CB -0.475 62.744 63.200 0.033 0.000 0.764 312 S HN 0.539 nan 8.310 nan 0.000 0.514 313 T N 0.414 114.954 114.554 -0.022 0.000 2.962 313 T HA 0.139 4.483 4.350 -0.009 0.000 0.270 313 T C 1.639 176.451 174.700 0.187 0.000 1.088 313 T CA 0.811 62.844 62.100 -0.111 0.000 1.127 313 T CB -0.687 67.950 68.868 -0.385 0.000 0.883 313 T HN 0.455 nan 8.240 nan 0.000 0.493 314 L N 0.548 121.805 121.223 0.057 0.000 2.395 314 L HA 0.145 4.479 4.340 -0.009 0.000 0.218 314 L C 2.844 179.621 176.870 -0.154 0.000 1.130 314 L CA 0.946 55.704 54.840 -0.136 0.000 0.826 314 L CB -0.444 41.435 42.059 -0.299 0.000 0.941 314 L HN 0.305 nan 8.230 nan 0.000 0.451 315 E N 1.469 121.664 120.200 -0.007 0.000 2.047 315 E HA -0.147 4.198 4.350 -0.009 0.000 0.191 315 E C -0.614 176.010 176.600 0.041 0.000 0.987 315 E CA 1.366 57.774 56.400 0.014 0.000 0.799 315 E CB -1.107 28.618 29.700 0.042 0.000 0.752 315 E HN 0.187 nan 8.360 nan 0.000 0.449 316 P HA -0.086 nan 4.420 nan 0.000 0.220 316 P C 1.394 178.723 177.300 0.048 0.000 1.148 316 P CA 0.986 64.126 63.100 0.067 0.000 0.803 316 P CB 0.094 31.836 31.700 0.070 0.000 0.782 317 V N 0.194 120.153 119.914 0.075 0.000 2.307 317 V HA -0.240 3.874 4.120 -0.009 0.000 0.245 317 V C 2.284 178.417 176.094 0.064 0.000 1.045 317 V CA 1.789 64.140 62.300 0.084 0.000 1.024 317 V CB -1.057 30.774 31.823 0.013 0.000 0.651 317 V HN 0.191 nan 8.190 nan 0.000 0.449 318 E N -0.011 120.182 120.200 -0.011 0.000 2.085 318 E HA -0.288 4.057 4.350 -0.009 0.000 0.194 318 E C 2.295 178.952 176.600 0.095 0.000 0.994 318 E CA 1.489 57.956 56.400 0.112 0.000 0.801 318 E CB -0.150 29.614 29.700 0.106 0.000 0.743 318 E HN 0.525 nan 8.360 nan 0.000 0.453 319 K N 0.697 121.133 120.400 0.060 0.000 2.026 319 K HA -0.130 4.184 4.320 -0.009 0.000 0.208 319 K C 2.156 178.788 176.600 0.052 0.000 1.048 319 K CA 1.130 57.447 56.287 0.048 0.000 0.929 319 K CB -0.098 32.420 32.500 0.030 0.000 0.713 319 K HN 0.058 nan 8.250 nan 0.000 0.439 320 A N 1.343 124.197 122.820 0.056 0.000 1.908 320 A HA -0.144 4.171 4.320 -0.009 0.000 0.218 320 A C 2.121 179.758 177.584 0.088 0.000 1.181 320 A CA 1.347 53.421 52.037 0.062 0.000 0.627 320 A CB -0.643 18.395 19.000 0.063 0.000 0.818 320 A HN 0.330 nan 8.150 nan 0.000 0.445 321 L N -1.432 119.863 121.223 0.120 0.000 2.046 321 L HA -0.187 4.147 4.340 -0.009 0.000 0.208 321 L C 2.830 179.752 176.870 0.087 0.000 1.077 321 L CA 1.722 56.639 54.840 0.128 0.000 0.747 321 L CB -0.414 41.744 42.059 0.165 0.000 0.896 321 L HN 0.406 nan 8.230 nan 0.000 0.432 322 R N 0.048 120.593 120.500 0.075 0.000 2.073 322 R HA -0.179 4.155 4.340 -0.009 0.000 0.234 322 R C 1.944 178.272 176.300 0.046 0.000 1.134 322 R CA 1.906 58.038 56.100 0.054 0.000 0.952 322 R CB -0.116 30.213 30.300 0.049 0.000 0.850 322 R HN 0.319 nan 8.270 nan 0.000 0.433 323 D N -0.096 120.331 120.400 0.046 0.000 2.144 323 D HA -0.121 4.513 4.640 -0.009 0.000 0.199 323 D C 1.429 177.755 176.300 0.044 0.000 0.984 323 D CA 1.468 55.492 54.000 0.040 0.000 0.834 323 D CB -0.156 40.666 40.800 0.036 0.000 0.955 323 D HN 0.352 nan 8.370 nan 0.000 0.465 324 A N -0.094 122.758 122.820 0.054 0.000 2.206 324 A HA 0.021 4.335 4.320 -0.009 0.000 0.211 324 A C 0.977 178.592 177.584 0.051 0.000 1.158 324 A CA 0.389 52.460 52.037 0.056 0.000 0.761 324 A CB -0.255 18.787 19.000 0.070 0.000 0.801 324 A HN 0.113 nan 8.150 nan 0.000 0.473 325 K N -1.697 118.731 120.400 0.047 0.000 3.096 325 K HA -0.133 4.181 4.320 -0.009 0.000 0.266 325 K C -0.877 175.747 176.600 0.040 0.000 1.043 325 K CA 0.639 56.949 56.287 0.039 0.000 0.758 325 K CB -1.960 30.559 32.500 0.032 0.000 1.260 325 K HN 0.544 nan 8.250 nan 0.000 0.481 326 L N 0.288 121.542 121.223 0.051 0.000 2.354 326 L HA 0.487 4.821 4.340 -0.009 0.000 0.269 326 L C 0.192 177.092 176.870 0.051 0.000 1.005 326 L CA -1.224 53.647 54.840 0.051 0.000 0.819 326 L CB 1.747 43.847 42.059 0.069 0.000 1.311 326 L HN 0.022 nan 8.230 nan 0.000 0.423 327 D N 1.119 121.536 120.400 0.029 0.000 2.294 327 D HA 0.176 4.810 4.640 -0.009 0.000 0.250 327 D C 0.630 176.949 176.300 0.031 0.000 1.058 327 D CA -0.460 53.545 54.000 0.008 0.000 0.950 327 D CB 1.649 42.438 40.800 -0.018 0.000 1.158 327 D HN 0.409 nan 8.370 nan 0.000 0.453 328 K N 0.772 121.160 120.400 -0.021 0.000 2.074 328 K HA -0.188 4.126 4.320 -0.009 0.000 0.209 328 K C 1.742 178.430 176.600 0.147 0.000 1.048 328 K CA 1.600 57.913 56.287 0.042 0.000 0.926 328 K CB -0.115 32.177 32.500 -0.347 0.000 0.713 328 K HN 0.391 nan 8.250 nan 0.000 0.444 329 A N 1.219 124.052 122.820 0.021 0.000 2.121 329 A HA -0.178 4.136 4.320 -0.009 0.000 0.218 329 A C 1.785 179.334 177.584 -0.058 0.000 1.154 329 A CA 1.140 53.175 52.037 -0.003 0.000 0.679 329 A CB -0.271 18.710 19.000 -0.032 0.000 0.795 329 A HN 0.337 nan 8.150 nan 0.000 0.458 330 Q N -0.603 119.167 119.800 -0.050 0.000 2.451 330 Q HA 0.114 4.448 4.340 -0.009 0.000 0.206 330 Q C -0.298 175.565 176.000 -0.229 0.000 0.947 330 Q CA -0.057 55.666 55.803 -0.133 0.000 0.937 330 Q CB 0.167 28.877 28.738 -0.046 0.000 1.025 330 Q HN 0.458 nan 8.270 nan 0.000 0.511 331 I N 1.173 121.689 120.570 -0.090 0.000 2.452 331 I HA -0.012 4.153 4.170 -0.009 0.000 0.287 331 I C 0.776 176.775 176.117 -0.198 0.000 1.079 331 I CA 0.431 61.683 61.300 -0.079 0.000 1.387 331 I CB 0.658 38.677 38.000 0.031 0.000 1.404 331 I HN 0.155 nan 8.210 nan 0.000 0.522 332 H N 3.072 122.125 119.070 -0.027 0.000 2.448 332 H HA 0.153 4.704 4.556 -0.009 0.000 0.292 332 H C -0.151 175.129 175.328 -0.081 0.000 1.035 332 H CA 0.853 56.875 56.048 -0.044 0.000 1.349 332 H CB 0.392 30.133 29.762 -0.036 0.000 1.425 332 H HN 0.507 nan 8.280 nan 0.000 0.539 333 D N -0.046 120.354 120.400 0.001 0.000 2.857 333 D HA 0.216 4.851 4.640 -0.009 0.000 0.227 333 D C -1.240 174.958 176.300 -0.170 0.000 1.192 333 D CA -0.561 53.385 54.000 -0.091 0.000 0.857 333 D CB 3.056 43.816 40.800 -0.067 0.000 1.645 333 D HN -0.123 nan 8.370 nan 0.000 0.482 334 L N 1.871 122.947 121.223 -0.244 0.000 2.305 334 L HA 0.440 4.774 4.340 -0.009 0.000 0.284 334 L C -0.458 176.269 176.870 -0.238 0.000 1.013 334 L CA -0.876 53.793 54.840 -0.285 0.000 0.819 334 L CB 1.651 43.472 42.059 -0.398 0.000 1.227 334 L HN 0.149 nan 8.230 nan 0.000 0.417 335 V N 4.936 124.759 119.914 -0.152 0.000 2.487 335 V HA 0.434 4.549 4.120 -0.009 0.000 0.298 335 V C -0.328 175.765 176.094 -0.001 0.000 1.028 335 V CA -0.824 61.384 62.300 -0.154 0.000 0.860 335 V CB 1.981 33.754 31.823 -0.084 0.000 0.991 335 V HN 0.365 nan 8.190 nan 0.000 0.427 336 L N 5.913 127.139 121.223 0.005 0.000 2.290 336 L HA 0.602 4.936 4.340 -0.009 0.000 0.284 336 L C -0.091 176.873 176.870 0.157 0.000 1.078 336 L CA 0.421 55.331 54.840 0.115 0.000 0.815 336 L CB 1.439 43.538 42.059 0.067 0.000 1.162 336 L HN 0.470 nan 8.230 nan 0.000 0.435 337 V N 2.165 122.192 119.914 0.189 0.000 2.962 337 V HA 0.946 5.061 4.120 -0.009 0.000 0.313 337 V C 0.048 176.228 176.094 0.144 0.000 1.099 337 V CA -0.446 61.941 62.300 0.144 0.000 0.971 337 V CB 1.718 33.609 31.823 0.113 0.000 1.028 337 V HN 0.918 nan 8.190 nan 0.000 0.430 338 G N 2.181 111.044 108.800 0.106 0.000 2.895 338 G HA2 0.199 4.153 3.960 -0.009 0.000 0.686 338 G HA3 0.199 4.153 3.960 -0.009 0.000 0.686 338 G C 0.674 175.629 174.900 0.092 0.000 1.108 338 G CA -0.075 45.087 45.100 0.102 0.000 0.761 338 G HN 1.494 nan 8.290 nan 0.000 0.611 339 G N 0.211 109.046 108.800 0.057 0.000 2.462 339 G HA2 0.020 3.974 3.960 -0.009 0.000 0.220 339 G HA3 0.020 3.974 3.960 -0.009 0.000 0.220 339 G C 1.953 176.897 174.900 0.074 0.000 1.121 339 G CA 1.934 47.049 45.100 0.025 0.000 0.758 339 G HN 1.341 nan 8.290 nan 0.000 0.559 340 S N 0.245 116.027 115.700 0.137 0.000 2.515 340 S HA -0.069 4.395 4.470 -0.009 0.000 0.231 340 S C 2.398 177.084 174.600 0.143 0.000 0.987 340 S CA 1.391 59.717 58.200 0.209 0.000 0.936 340 S CB -0.180 63.240 63.200 0.367 0.000 0.766 340 S HN 0.687 nan 8.310 nan 0.000 0.528 341 T N -0.321 114.316 114.554 0.138 0.000 3.194 341 T HA 0.179 4.524 4.350 -0.009 0.000 0.251 341 T C 1.254 175.980 174.700 0.044 0.000 1.132 341 T CA 0.030 62.203 62.100 0.121 0.000 1.028 341 T CB -0.171 68.817 68.868 0.200 0.000 0.976 341 T HN 0.264 nan 8.240 nan 0.000 0.535 342 R N 0.280 120.801 120.500 0.036 0.000 2.276 342 R HA 0.340 4.675 4.340 -0.009 0.000 0.196 342 R C 0.333 176.627 176.300 -0.010 0.000 0.961 342 R CA 0.061 56.168 56.100 0.011 0.000 1.024 342 R CB -0.130 30.177 30.300 0.012 0.000 0.940 342 R HN 0.451 nan 8.270 nan 0.000 0.480 343 I N 2.734 123.287 120.570 -0.028 0.000 2.517 343 I HA 0.009 4.174 4.170 -0.009 0.000 0.285 343 I C -1.515 174.531 176.117 -0.118 0.000 1.106 343 I CA -1.694 59.567 61.300 -0.064 0.000 1.402 343 I CB 1.055 38.952 38.000 -0.172 0.000 1.399 343 I HN -0.199 nan 8.210 nan 0.000 0.535 344 P HA -0.226 nan 4.420 nan 0.000 0.216 344 P C 1.506 178.735 177.300 -0.119 0.000 1.153 344 P CA 1.174 64.232 63.100 -0.070 0.000 0.858 344 P CB 0.199 31.883 31.700 -0.027 0.000 0.789 345 K N -0.154 120.146 120.400 -0.166 0.000 2.097 345 K HA -0.091 4.223 4.320 -0.009 0.000 0.206 345 K C 1.794 178.210 176.600 -0.307 0.000 1.049 345 K CA 1.303 57.468 56.287 -0.204 0.000 0.933 345 K CB -1.223 31.171 32.500 -0.177 0.000 0.717 345 K HN -0.086 nan 8.250 nan 0.000 0.442 346 V N 1.145 120.773 119.914 -0.476 0.000 2.358 346 V HA -0.251 3.864 4.120 -0.009 0.000 0.246 346 V C 2.290 178.244 176.094 -0.232 0.000 1.047 346 V CA 1.941 64.008 62.300 -0.389 0.000 1.035 346 V CB -0.511 31.090 31.823 -0.371 0.000 0.658 346 V HN 0.415 nan 8.190 nan 0.000 0.452 347 Q N -0.097 119.592 119.800 -0.185 0.000 2.124 347 Q HA -0.249 4.085 4.340 -0.009 0.000 0.202 347 Q C 2.363 178.288 176.000 -0.126 0.000 0.977 347 Q CA 1.674 57.385 55.803 -0.152 0.000 0.850 347 Q CB -0.241 28.436 28.738 -0.101 0.000 0.901 347 Q HN 0.612 nan 8.270 nan 0.000 0.429 348 K N 1.139 121.477 120.400 -0.104 0.000 2.057 348 K HA -0.150 4.165 4.320 -0.009 0.000 0.207 348 K C 2.007 178.580 176.600 -0.046 0.000 1.049 348 K CA 0.873 57.123 56.287 -0.063 0.000 0.931 348 K CB -0.050 32.419 32.500 -0.051 0.000 0.714 348 K HN 0.133 nan 8.250 nan 0.000 0.440 349 L N 0.903 122.085 121.223 -0.068 0.000 2.017 349 L HA -0.211 4.124 4.340 -0.009 0.000 0.208 349 L C 2.548 179.419 176.870 0.002 0.000 1.073 349 L CA 0.708 55.533 54.840 -0.025 0.000 0.745 349 L CB -0.453 41.584 42.059 -0.037 0.000 0.894 349 L HN 0.252 nan 8.230 nan 0.000 0.432 350 L N -0.289 120.867 121.223 -0.111 0.000 2.017 350 L HA -0.245 4.089 4.340 -0.009 0.000 0.208 350 L C 2.589 179.540 176.870 0.134 0.000 1.073 350 L CA 1.794 56.582 54.840 -0.086 0.000 0.745 350 L CB -0.613 41.155 42.059 -0.485 0.000 0.894 350 L HN 0.296 nan 8.230 nan 0.000 0.432 351 Q N -0.932 118.886 119.800 0.030 0.000 2.050 351 Q HA -0.234 4.100 4.340 -0.009 0.000 0.202 351 Q C 1.744 177.806 176.000 0.102 0.000 0.980 351 Q CA 2.076 57.919 55.803 0.065 0.000 0.840 351 Q CB -0.084 28.653 28.738 -0.003 0.000 0.898 351 Q HN 0.526 nan 8.270 nan 0.000 0.424 352 D N -0.120 120.323 120.400 0.072 0.000 2.117 352 D HA -0.159 4.475 4.640 -0.009 0.000 0.197 352 D C 1.507 177.844 176.300 0.062 0.000 0.987 352 D CA 0.867 54.898 54.000 0.053 0.000 0.829 352 D CB -0.386 40.438 40.800 0.039 0.000 0.961 352 D HN 0.287 nan 8.370 nan 0.000 0.460 353 F N 0.168 120.098 119.950 -0.034 0.000 2.161 353 F HA -0.139 4.380 4.527 -0.013 0.000 0.300 353 F C 1.394 177.043 175.800 -0.252 0.000 1.089 353 F CA 1.036 58.959 58.000 -0.128 0.000 1.282 353 F CB -0.182 38.743 39.000 -0.125 0.000 1.010 353 F HN -0.164 nan 8.300 nan 0.000 0.485 354 F N 1.369 121.314 119.950 -0.007 0.000 2.701 354 F HA 0.210 4.731 4.527 -0.010 0.000 0.295 354 F C 0.549 176.286 175.800 -0.105 0.000 1.165 354 F CA -0.053 57.895 58.000 -0.088 0.000 1.399 354 F CB -1.294 37.708 39.000 0.003 0.000 0.996 354 F HN -0.000 nan 8.300 nan 0.000 0.513 355 N N 0.330 119.004 118.700 -0.043 0.000 2.727 355 N HA -0.223 4.511 4.740 -0.009 0.000 0.249 355 N C 1.046 176.558 175.510 0.004 0.000 1.048 355 N CA 0.302 53.327 53.050 -0.042 0.000 0.714 355 N CB -1.221 37.219 38.487 -0.079 0.000 0.959 355 N HN 0.596 nan 8.380 nan 0.000 0.544 356 G N -0.861 107.955 108.800 0.027 0.000 2.157 356 G HA2 -0.369 3.586 3.960 -0.009 0.000 0.239 356 G HA3 -0.369 3.586 3.960 -0.009 0.000 0.239 356 G C 0.228 175.138 174.900 0.017 0.000 0.982 356 G CA 0.236 45.346 45.100 0.016 0.000 0.650 356 G HN 0.530 nan 8.290 nan 0.000 0.527 357 R N 2.094 122.619 120.500 0.042 0.000 2.640 357 R HA 0.343 4.678 4.340 -0.009 0.000 0.270 357 R C 0.603 176.884 176.300 -0.031 0.000 1.024 357 R CA 0.416 56.519 56.100 0.005 0.000 1.085 357 R CB 0.232 30.531 30.300 -0.002 0.000 0.963 357 R HN 0.431 nan 8.270 nan 0.000 0.426 358 D N 4.425 124.796 120.400 -0.048 0.000 2.339 358 D HA 0.124 4.759 4.640 -0.009 0.000 0.245 358 D C 0.008 176.248 176.300 -0.101 0.000 1.115 358 D CA -0.072 53.892 54.000 -0.061 0.000 0.917 358 D CB 0.845 41.614 40.800 -0.051 0.000 1.192 358 D HN 0.287 nan 8.370 nan 0.000 0.428 359 L N 0.839 121.997 121.223 -0.108 0.000 2.331 359 L HA 0.274 4.608 4.340 -0.009 0.000 0.275 359 L C 0.113 176.875 176.870 -0.180 0.000 1.022 359 L CA -0.972 53.776 54.840 -0.154 0.000 0.812 359 L CB 0.879 42.857 42.059 -0.135 0.000 1.257 359 L HN 0.134 nan 8.230 nan 0.000 0.435 360 N N 1.790 120.311 118.700 -0.298 0.000 2.415 360 N HA 0.142 4.876 4.740 -0.009 0.000 0.250 360 N C -0.015 175.305 175.510 -0.317 0.000 1.127 360 N CA -0.187 52.560 53.050 -0.506 0.000 0.945 360 N CB 0.339 38.151 38.487 -1.125 0.000 1.196 360 N HN 0.521 nan 8.380 nan 0.000 0.499 361 K N -1.120 119.248 120.400 -0.052 0.000 2.609 361 K HA 0.110 4.425 4.320 -0.009 0.000 0.195 361 K C 0.395 177.072 176.600 0.129 0.000 1.144 361 K CA -0.290 56.040 56.287 0.071 0.000 1.084 361 K CB 0.274 32.777 32.500 0.005 0.000 0.877 361 K HN 0.283 nan 8.250 nan 0.000 0.540 362 S N 0.544 116.361 115.700 0.195 0.000 2.481 362 S HA 0.115 4.579 4.470 -0.009 0.000 0.231 362 S C 0.835 175.468 174.600 0.054 0.000 0.996 362 S CA -0.071 58.198 58.200 0.115 0.000 0.942 362 S CB -0.519 62.751 63.200 0.117 0.000 0.768 362 S HN 0.320 nan 8.310 nan 0.000 0.520 363 I N 2.561 123.154 120.570 0.038 0.000 2.336 363 I HA 0.202 4.366 4.170 -0.009 0.000 0.292 363 I C -0.143 175.971 176.117 -0.006 0.000 0.991 363 I CA -0.689 60.542 61.300 -0.116 0.000 1.227 363 I CB 0.888 38.592 38.000 -0.493 0.000 1.366 363 I HN 0.112 nan 8.210 nan 0.000 0.466 364 N N 8.139 126.841 118.700 0.004 0.000 2.223 364 N HA -0.096 4.639 4.740 -0.009 0.000 0.271 364 N C -1.762 173.766 175.510 0.030 0.000 1.315 364 N CA -0.677 52.384 53.050 0.018 0.000 0.835 364 N CB 0.457 38.949 38.487 0.009 0.000 1.066 364 N HN 0.403 nan 8.380 nan 0.000 0.486 365 P HA -0.192 nan 4.420 nan 0.000 0.216 365 P C 0.443 177.776 177.300 0.056 0.000 1.150 365 P CA 1.155 64.298 63.100 0.071 0.000 0.843 365 P CB 0.117 31.866 31.700 0.083 0.000 0.787 366 D N -1.131 119.287 120.400 0.031 0.000 2.352 366 D HA -0.087 4.547 4.640 -0.009 0.000 0.232 366 D C 1.011 177.326 176.300 0.025 0.000 1.055 366 D CA 0.631 54.643 54.000 0.020 0.000 0.891 366 D CB -0.559 40.225 40.800 -0.026 0.000 0.897 366 D HN 0.303 nan 8.370 nan 0.000 0.529 367 E N -0.388 119.830 120.200 0.031 0.000 2.541 367 E HA 0.281 4.625 4.350 -0.009 0.000 0.219 367 E C 1.807 178.445 176.600 0.064 0.000 0.922 367 E CA 0.216 56.644 56.400 0.046 0.000 1.095 367 E CB 0.530 30.260 29.700 0.050 0.000 1.112 367 E HN 0.215 nan 8.360 nan 0.000 0.516 368 A N 1.255 124.092 122.820 0.030 0.000 1.917 368 A HA -0.174 4.141 4.320 -0.009 0.000 0.219 368 A C 2.381 179.984 177.584 0.031 0.000 1.182 368 A CA 1.359 53.387 52.037 -0.014 0.000 0.633 368 A CB -0.667 18.347 19.000 0.023 0.000 0.819 368 A HN 0.109 nan 8.150 nan 0.000 0.448 369 V N -0.351 119.586 119.914 0.039 0.000 2.307 369 V HA -0.226 3.889 4.120 -0.009 0.000 0.245 369 V C 3.070 179.189 176.094 0.041 0.000 1.045 369 V CA 1.959 64.273 62.300 0.024 0.000 1.024 369 V CB -1.224 30.599 31.823 0.001 0.000 0.651 369 V HN 0.628 nan 8.190 nan 0.000 0.449 370 A N -1.082 121.768 122.820 0.051 0.000 1.933 370 A HA -0.278 4.036 4.320 -0.009 0.000 0.218 370 A C 2.156 179.792 177.584 0.086 0.000 1.175 370 A CA 2.093 54.158 52.037 0.047 0.000 0.628 370 A CB -0.781 18.238 19.000 0.033 0.000 0.814 370 A HN 0.622 nan 8.150 nan 0.000 0.444 371 Y N 0.786 121.064 120.300 -0.036 0.000 2.097 371 Y HA -0.125 4.420 4.550 -0.009 0.000 0.282 371 Y C 2.538 178.423 175.900 -0.025 0.000 1.152 371 Y CA 1.574 59.651 58.100 -0.038 0.000 1.136 371 Y CB -0.918 37.495 38.460 -0.078 0.000 0.975 371 Y HN 0.226 nan 8.280 nan 0.000 0.498 372 G N -0.563 108.395 108.800 0.262 0.000 2.418 372 G HA2 -0.234 3.720 3.960 -0.009 0.000 0.217 372 G HA3 -0.234 3.720 3.960 -0.009 0.000 0.217 372 G C 1.848 176.789 174.900 0.068 0.000 1.158 372 G CA 1.023 46.213 45.100 0.150 0.000 0.771 372 G HN 0.617 nan 8.290 nan 0.000 0.545 373 A N 1.157 124.000 122.820 0.040 0.000 1.940 373 A HA 0.224 4.539 4.320 -0.009 0.000 0.219 373 A C 2.792 180.382 177.584 0.011 0.000 1.176 373 A CA 2.296 54.337 52.037 0.006 0.000 0.631 373 A CB -0.708 18.291 19.000 -0.003 0.000 0.814 373 A HN 0.768 nan 8.150 nan 0.000 0.446 374 A N -0.692 122.141 122.820 0.020 0.000 1.898 374 A HA 0.055 4.370 4.320 -0.009 0.000 0.216 374 A C 2.221 179.821 177.584 0.026 0.000 1.181 374 A CA 1.635 53.681 52.037 0.016 0.000 0.620 374 A CB -0.834 18.153 19.000 -0.020 0.000 0.819 374 A HN 0.363 nan 8.150 nan 0.000 0.442 375 V N -0.082 119.850 119.914 0.030 0.000 2.295 375 V HA -0.288 3.827 4.120 -0.009 0.000 0.246 375 V C 2.760 178.820 176.094 -0.057 0.000 1.049 375 V CA 2.387 64.679 62.300 -0.015 0.000 1.024 375 V CB -0.757 31.101 31.823 0.058 0.000 0.648 375 V HN 0.710 nan 8.190 nan 0.000 0.447 376 Q N 0.597 120.384 119.800 -0.021 0.000 2.084 376 Q HA -0.158 4.176 4.340 -0.009 0.000 0.202 376 Q C 2.108 178.087 176.000 -0.036 0.000 0.978 376 Q CA 2.273 58.057 55.803 -0.031 0.000 0.844 376 Q CB -0.628 28.092 28.738 -0.031 0.000 0.898 376 Q HN 0.594 nan 8.270 nan 0.000 0.426 377 A N 0.222 123.028 122.820 -0.023 0.000 1.902 377 A HA -0.061 4.253 4.320 -0.009 0.000 0.217 377 A C 2.297 179.867 177.584 -0.023 0.000 1.181 377 A CA 1.946 53.975 52.037 -0.014 0.000 0.623 377 A CB -1.212 17.791 19.000 0.005 0.000 0.818 377 A HN 0.534 nan 8.150 nan 0.000 0.443 378 A N -0.049 122.744 122.820 -0.046 0.000 1.902 378 A HA -0.049 4.265 4.320 -0.009 0.000 0.217 378 A C 2.040 179.552 177.584 -0.120 0.000 1.181 378 A CA 1.551 53.537 52.037 -0.086 0.000 0.623 378 A CB -0.497 18.373 19.000 -0.216 0.000 0.818 378 A HN 0.398 nan 8.150 nan 0.000 0.443 379 I N -0.373 120.116 120.570 -0.135 0.000 2.127 379 I HA -0.221 3.943 4.170 -0.009 0.000 0.241 379 I C 2.347 178.430 176.117 -0.058 0.000 1.075 379 I CA 1.340 62.578 61.300 -0.103 0.000 1.334 379 I CB -1.320 36.633 38.000 -0.079 0.000 1.040 379 I HN 0.194 nan 8.210 nan 0.000 0.405 380 L N -0.217 120.981 121.223 -0.041 0.000 2.127 380 L HA -0.170 4.165 4.340 -0.009 0.000 0.211 380 L C 2.366 179.225 176.870 -0.019 0.000 1.089 380 L CA 1.564 56.389 54.840 -0.024 0.000 0.757 380 L CB -0.874 41.174 42.059 -0.017 0.000 0.899 380 L HN 0.223 nan 8.230 nan 0.000 0.434 381 M N -1.162 118.426 119.600 -0.021 0.000 2.562 381 M HA 0.181 4.656 4.480 -0.009 0.000 0.257 381 M C 1.218 177.509 176.300 -0.015 0.000 1.099 381 M CA 0.798 56.091 55.300 -0.012 0.000 1.099 381 M CB -1.399 31.199 32.600 -0.002 0.000 1.427 381 M HN 0.304 nan 8.290 nan 0.000 0.489 382 G N 0.000 108.785 108.800 -0.026 0.000 5.446 382 G HA2 0.000 3.954 3.960 -0.009 0.000 0.244 382 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 382 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925