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 3a5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE HEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHCSAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IM 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.357 175.328 0.049 0.000 0.993 1 H CA 0.000 56.069 56.048 0.035 0.000 1.023 1 H CB 0.000 29.783 29.762 0.034 0.000 1.292 2 E N 1.087 121.134 120.200 -0.255 0.000 2.357 2 E HA -0.017 4.327 4.350 -0.010 0.000 0.202 2 E C 1.738 178.379 176.600 0.069 0.000 0.855 2 E CA 0.641 56.991 56.400 -0.083 0.000 1.048 2 E CB 0.440 30.053 29.700 -0.145 0.000 1.037 2 E HN 0.653 nan 8.360 nan 0.000 0.499 3 M N 0.927 120.591 119.600 0.106 0.000 2.530 3 M HA -0.070 4.404 4.480 -0.010 0.000 0.261 3 M C 1.671 178.235 176.300 0.440 0.000 1.067 3 M CA 1.583 57.078 55.300 0.325 0.000 1.071 3 M CB -0.097 32.719 32.600 0.359 0.000 1.405 3 M HN -0.037 nan 8.290 nan 0.000 0.478 4 E N 1.842 122.304 120.200 0.436 0.000 2.028 4 E HA -0.164 4.180 4.350 -0.010 0.000 0.190 4 E C 1.990 178.752 176.600 0.270 0.000 0.984 4 E CA 1.709 58.296 56.400 0.312 0.000 0.800 4 E CB 0.077 29.937 29.700 0.266 0.000 0.758 4 E HN 0.772 nan 8.360 nan 0.000 0.448 5 K N 0.468 120.983 120.400 0.192 0.000 2.155 5 K HA -0.117 4.197 4.320 -0.010 0.000 0.203 5 K C 2.106 178.791 176.600 0.142 0.000 1.052 5 K CA 1.249 57.623 56.287 0.144 0.000 0.948 5 K CB -0.171 32.380 32.500 0.085 0.000 0.728 5 K HN 0.090 nan 8.250 nan 0.000 0.448 6 E N 0.888 121.181 120.200 0.154 0.000 2.118 6 E HA -0.208 4.136 4.350 -0.010 0.000 0.195 6 E C 1.743 178.434 176.600 0.151 0.000 0.992 6 E CA 0.878 57.355 56.400 0.129 0.000 0.804 6 E CB -0.132 29.657 29.700 0.149 0.000 0.741 6 E HN 0.402 nan 8.360 nan 0.000 0.458 7 F N 1.845 121.892 119.950 0.162 0.000 2.075 7 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 7 F C 2.086 177.951 175.800 0.109 0.000 1.113 7 F CA 2.005 60.130 58.000 0.207 0.000 1.218 7 F CB -0.114 39.071 39.000 0.308 0.000 0.984 7 F HN 0.006 nan 8.300 nan 0.000 0.472 8 E N -0.303 120.090 120.200 0.323 0.000 2.086 8 E HA -0.402 3.942 4.350 -0.010 0.000 0.200 8 E C 2.083 178.675 176.600 -0.014 0.000 1.012 8 E CA 1.839 58.337 56.400 0.163 0.000 0.812 8 E CB -0.419 29.377 29.700 0.159 0.000 0.743 8 E HN 0.549 nan 8.360 nan 0.000 0.453 9 Q N 1.099 120.873 119.800 -0.044 0.000 2.096 9 Q HA -0.177 4.157 4.340 -0.010 0.000 0.204 9 Q C 1.902 177.751 176.000 -0.251 0.000 0.982 9 Q CA 1.706 57.440 55.803 -0.115 0.000 0.850 9 Q CB -0.224 28.460 28.738 -0.089 0.000 0.901 9 Q HN 0.363 nan 8.270 nan 0.000 0.422 10 I N 0.367 120.677 120.570 -0.433 0.000 2.353 10 I HA -0.163 4.001 4.170 -0.010 0.000 0.248 10 I C 1.796 177.464 176.117 -0.748 0.000 1.119 10 I CA 0.927 61.761 61.300 -0.776 0.000 1.417 10 I CB -0.331 36.798 38.000 -1.452 0.000 1.078 10 I HN 0.204 nan 8.210 nan 0.000 0.421 11 D N 1.374 121.460 120.400 -0.524 0.000 2.078 11 D HA -0.216 4.418 4.640 -0.010 0.000 0.193 11 D C 2.068 178.293 176.300 -0.126 0.000 0.990 11 D CA 1.497 55.383 54.000 -0.189 0.000 0.827 11 D CB -0.179 40.585 40.800 -0.061 0.000 0.975 11 D HN 0.171 nan 8.370 nan 0.000 0.451 12 K N 0.740 121.075 120.400 -0.109 0.000 2.071 12 K HA -0.155 4.159 4.320 -0.010 0.000 0.217 12 K C 1.703 178.249 176.600 -0.090 0.000 1.054 12 K CA 2.337 58.580 56.287 -0.072 0.000 0.937 12 K CB -0.807 31.656 32.500 -0.061 0.000 0.719 12 K HN -0.015 nan 8.250 nan 0.000 0.454 13 S N -0.619 114.993 115.700 -0.146 0.000 2.558 13 S HA 0.213 4.677 4.470 -0.010 0.000 0.217 13 S C 0.961 175.482 174.600 -0.133 0.000 0.975 13 S CA 0.310 58.430 58.200 -0.134 0.000 0.912 13 S CB 0.025 63.130 63.200 -0.160 0.000 0.776 13 S HN 0.756 nan 8.310 nan 0.000 0.526 14 G N 2.394 111.102 108.800 -0.152 0.000 2.305 14 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.287 14 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.287 14 G C 0.529 175.353 174.900 -0.127 0.000 1.036 14 G CA 0.567 45.608 45.100 -0.098 0.000 0.887 14 G HN 0.758 nan 8.290 nan 0.000 0.505 15 S N -2.183 113.353 115.700 -0.274 0.000 2.597 15 S HA 0.177 4.641 4.470 -0.010 0.000 0.224 15 S C 1.506 175.961 174.600 -0.241 0.000 0.955 15 S CA 0.424 58.483 58.200 -0.235 0.000 0.933 15 S CB -0.291 62.747 63.200 -0.270 0.000 0.788 15 S HN 0.562 nan 8.310 nan 0.000 0.488 16 W N 2.204 123.437 121.300 -0.110 0.000 2.321 16 W HA -0.107 4.545 4.660 -0.014 0.000 0.306 16 W C 2.766 179.284 176.519 -0.001 0.000 1.217 16 W CA 0.997 58.280 57.345 -0.104 0.000 1.257 16 W CB -0.544 28.832 29.460 -0.139 0.000 1.145 16 W HN 0.461 nan 8.180 nan 0.000 0.509 17 A N 0.526 123.478 122.820 0.218 0.000 1.908 17 A HA -0.146 4.168 4.320 -0.010 0.000 0.218 17 A C 2.060 179.741 177.584 0.161 0.000 1.181 17 A CA 2.631 54.782 52.037 0.190 0.000 0.627 17 A CB -1.298 17.773 19.000 0.118 0.000 0.818 17 A HN 0.239 nan 8.150 nan 0.000 0.445 18 A N -0.278 122.586 122.820 0.074 0.000 1.872 18 A HA 0.003 4.317 4.320 -0.010 0.000 0.214 18 A C 2.118 179.726 177.584 0.041 0.000 1.187 18 A CA 1.366 53.420 52.037 0.029 0.000 0.614 18 A CB -0.582 18.404 19.000 -0.024 0.000 0.826 18 A HN 0.474 nan 8.150 nan 0.000 0.442 19 I N -1.805 118.792 120.570 0.044 0.000 2.208 19 I HA -0.277 3.887 4.170 -0.010 0.000 0.245 19 I C 2.477 178.688 176.117 0.155 0.000 1.097 19 I CA 1.740 63.082 61.300 0.069 0.000 1.363 19 I CB -0.366 37.654 38.000 0.033 0.000 1.051 19 I HN 0.531 nan 8.210 nan 0.000 0.413 20 Y N 1.630 121.995 120.300 0.108 0.000 2.200 20 Y HA -0.243 4.301 4.550 -0.010 0.000 0.290 20 Y C 2.625 178.581 175.900 0.094 0.000 1.137 20 Y CA 1.438 59.612 58.100 0.124 0.000 1.163 20 Y CB -0.269 38.270 38.460 0.132 0.000 0.988 20 Y HN 0.142 nan 8.280 nan 0.000 0.518 21 Q N 0.278 120.070 119.800 -0.012 0.000 2.170 21 Q HA -0.175 4.159 4.340 -0.010 0.000 0.203 21 Q C 1.698 177.648 176.000 -0.083 0.000 0.976 21 Q CA 1.625 57.375 55.803 -0.087 0.000 0.858 21 Q CB -0.377 28.360 28.738 -0.002 0.000 0.907 21 Q HN 0.574 nan 8.270 nan 0.000 0.433 22 D N 0.178 120.553 120.400 -0.041 0.000 2.123 22 D HA -0.047 4.587 4.640 -0.010 0.000 0.200 22 D C 2.037 178.345 176.300 0.013 0.000 0.976 22 D CA 0.552 54.546 54.000 -0.010 0.000 0.831 22 D CB -0.113 40.688 40.800 0.002 0.000 0.974 22 D HN 0.234 nan 8.370 nan 0.000 0.469 23 I N 0.771 121.325 120.570 -0.026 0.000 2.163 23 I HA -0.268 3.896 4.170 -0.010 0.000 0.243 23 I C 2.507 178.581 176.117 -0.072 0.000 1.085 23 I CA 1.083 62.370 61.300 -0.023 0.000 1.347 23 I CB -0.129 37.873 38.000 0.002 0.000 1.044 23 I HN -0.074 nan 8.210 nan 0.000 0.408 24 R N -0.526 119.857 120.500 -0.195 0.000 2.083 24 R HA -0.219 4.115 4.340 -0.010 0.000 0.237 24 R C 2.480 178.763 176.300 -0.029 0.000 1.137 24 R CA 1.533 57.543 56.100 -0.149 0.000 0.951 24 R CB -0.675 29.491 30.300 -0.223 0.000 0.851 24 R HN 0.494 nan 8.270 nan 0.000 0.434 25 H N 1.104 120.120 119.070 -0.090 0.000 2.353 25 H HA -0.087 4.463 4.556 -0.010 0.000 0.300 25 H C 1.231 176.529 175.328 -0.050 0.000 1.090 25 H CA 1.583 57.596 56.048 -0.058 0.000 1.327 25 H CB 0.334 30.067 29.762 -0.049 0.000 1.383 25 H HN 0.324 nan 8.280 nan 0.000 0.508 26 E N 0.449 120.681 120.200 0.054 0.000 2.371 26 E HA 0.132 4.476 4.350 -0.010 0.000 0.194 26 E C 0.838 177.414 176.600 -0.040 0.000 1.012 26 E CA 0.087 56.490 56.400 0.006 0.000 0.860 26 E CB 0.238 29.971 29.700 0.054 0.000 0.811 26 E HN 0.366 nan 8.360 nan 0.000 0.502 27 A N 1.584 124.385 122.820 -0.032 0.000 2.520 27 A HA 0.073 4.387 4.320 -0.010 0.000 0.235 27 A C 0.462 177.994 177.584 -0.087 0.000 1.065 27 A CA -0.101 51.926 52.037 -0.015 0.000 0.764 27 A CB 0.314 19.330 19.000 0.026 0.000 1.002 27 A HN 0.048 nan 8.150 nan 0.000 0.502 28 S N 0.591 116.226 115.700 -0.108 0.000 2.566 28 S HA 0.212 4.676 4.470 -0.010 0.000 0.280 28 S C -0.057 174.300 174.600 -0.405 0.000 1.343 28 S CA 0.210 58.190 58.200 -0.367 0.000 1.036 28 S CB 0.357 63.310 63.200 -0.412 0.000 0.866 28 S HN 0.726 nan 8.310 nan 0.000 0.526 29 D N 0.978 120.952 120.400 -0.709 0.000 2.473 29 D HA 0.477 5.111 4.640 -0.010 0.000 0.253 29 D C -1.271 174.543 176.300 -0.809 0.000 1.233 29 D CA -0.350 53.364 54.000 -0.476 0.000 0.908 29 D CB 0.233 40.865 40.800 -0.280 0.000 1.170 29 D HN 0.271 nan 8.370 nan 0.000 0.558 30 F N 2.597 122.235 119.950 -0.520 0.000 2.594 30 F HA 0.580 5.101 4.527 -0.010 0.000 0.335 30 F C -1.574 174.175 175.800 -0.084 0.000 1.058 30 F CA -1.951 55.795 58.000 -0.423 0.000 0.981 30 F CB 1.552 40.113 39.000 -0.732 0.000 1.289 30 F HN 0.108 nan 8.300 nan 0.000 0.490 31 P HA 0.116 nan 4.420 nan 0.000 0.275 31 P C -0.808 176.672 177.300 0.299 0.000 1.228 31 P CA -0.259 62.968 63.100 0.212 0.000 0.786 31 P CB 0.887 32.672 31.700 0.142 0.000 0.927 32 C N 3.052 122.497 119.300 0.242 0.000 2.667 32 C HA 0.282 4.736 4.460 -0.010 0.000 0.261 32 C C 2.155 177.206 174.990 0.102 0.000 1.590 32 C CA -0.365 58.776 59.018 0.206 0.000 1.668 32 C CB -1.631 26.223 27.740 0.190 0.000 2.962 32 C HN 0.751 nan 8.230 nan 0.000 0.525 33 R N 0.815 121.367 120.500 0.087 0.000 2.091 33 R HA -0.111 4.223 4.340 -0.010 0.000 0.238 33 R C 1.700 177.992 176.300 -0.013 0.000 1.136 33 R CA 1.886 58.008 56.100 0.036 0.000 0.959 33 R CB -0.077 30.246 30.300 0.040 0.000 0.856 33 R HN 0.448 nan 8.270 nan 0.000 0.437 34 V N 1.095 121.006 119.914 -0.005 0.000 2.358 34 V HA -0.199 3.916 4.120 -0.010 0.000 0.246 34 V C 2.530 178.439 176.094 -0.308 0.000 1.047 34 V CA 1.850 64.100 62.300 -0.083 0.000 1.035 34 V CB -0.795 31.039 31.823 0.019 0.000 0.658 34 V HN 0.554 nan 8.190 nan 0.000 0.452 35 A N -0.501 122.158 122.820 -0.269 0.000 1.978 35 A HA -0.187 4.127 4.320 -0.010 0.000 0.220 35 A C 2.083 179.470 177.584 -0.329 0.000 1.170 35 A CA 1.530 53.276 52.037 -0.485 0.000 0.636 35 A CB -0.295 18.693 19.000 -0.020 0.000 0.810 35 A HN 0.413 nan 8.150 nan 0.000 0.448 36 K N -0.311 119.992 120.400 -0.163 0.000 2.404 36 K HA 0.282 4.596 4.320 -0.010 0.000 0.194 36 K C 0.126 176.664 176.600 -0.103 0.000 1.023 36 K CA -0.105 56.123 56.287 -0.099 0.000 1.094 36 K CB -0.297 32.184 32.500 -0.031 0.000 0.841 36 K HN 0.469 nan 8.250 nan 0.000 0.523 37 L N 2.078 123.215 121.223 -0.143 0.000 2.485 37 L HA 0.003 4.338 4.340 -0.010 0.000 0.275 37 L C -1.140 175.672 176.870 -0.096 0.000 1.207 37 L CA -1.175 53.602 54.840 -0.105 0.000 0.855 37 L CB 0.185 42.173 42.059 -0.119 0.000 1.114 37 L HN -0.124 nan 8.230 nan 0.000 0.485 38 P HA -0.228 nan 4.420 nan 0.000 0.217 38 P C 1.061 178.335 177.300 -0.043 0.000 1.151 38 P CA 1.465 64.540 63.100 -0.042 0.000 0.849 38 P CB 0.065 31.750 31.700 -0.025 0.000 0.787 39 K N -1.673 118.699 120.400 -0.047 0.000 2.504 39 K HA -0.007 4.307 4.320 -0.010 0.000 0.195 39 K C 1.009 177.585 176.600 -0.039 0.000 1.036 39 K CA 1.062 57.330 56.287 -0.031 0.000 0.984 39 K CB -0.478 32.010 32.500 -0.020 0.000 0.788 39 K HN 0.058 nan 8.250 nan 0.000 0.488 40 N N 1.178 119.818 118.700 -0.099 0.000 2.230 40 N HA 0.069 4.803 4.740 -0.010 0.000 0.202 40 N C 0.509 175.979 175.510 -0.066 0.000 1.119 40 N CA 0.139 53.110 53.050 -0.131 0.000 0.851 40 N CB 0.521 38.724 38.487 -0.473 0.000 0.990 40 N HN 0.280 nan 8.380 nan 0.000 0.497 41 K N 1.315 121.690 120.400 -0.043 0.000 2.063 41 K HA -0.103 4.211 4.320 -0.010 0.000 0.208 41 K C 1.110 177.716 176.600 0.010 0.000 1.048 41 K CA 1.345 57.621 56.287 -0.019 0.000 0.928 41 K CB 0.008 32.500 32.500 -0.013 0.000 0.713 41 K HN 0.267 nan 8.250 nan 0.000 0.442 42 N N 0.604 119.319 118.700 0.025 0.000 2.383 42 N HA -0.074 4.660 4.740 -0.010 0.000 0.192 42 N C 0.701 176.251 175.510 0.067 0.000 1.141 42 N CA 0.442 53.512 53.050 0.034 0.000 0.851 42 N CB 0.052 38.559 38.487 0.033 0.000 0.976 42 N HN 0.124 nan 8.380 nan 0.000 0.465 43 R N -0.530 120.040 120.500 0.116 0.000 2.334 43 R HA 0.217 4.551 4.340 -0.010 0.000 0.216 43 R C -0.465 175.941 176.300 0.178 0.000 0.905 43 R CA -0.122 56.091 56.100 0.188 0.000 1.064 43 R CB 0.105 30.611 30.300 0.343 0.000 1.046 43 R HN 0.158 nan 8.270 nan 0.000 0.508 44 N N 0.957 119.727 118.700 0.115 0.000 2.392 44 N HA 0.104 4.838 4.740 -0.010 0.000 0.283 44 N C 0.204 175.697 175.510 -0.028 0.000 1.003 44 N CA -0.185 52.914 53.050 0.081 0.000 0.892 44 N CB 2.102 40.647 38.487 0.096 0.000 1.193 44 N HN 0.038 nan 8.380 nan 0.000 0.487 45 R N 2.127 122.565 120.500 -0.102 0.000 2.093 45 R HA 0.031 4.365 4.340 -0.010 0.000 0.224 45 R C -0.361 175.614 176.300 -0.542 0.000 1.101 45 R CA 1.213 57.098 56.100 -0.359 0.000 0.979 45 R CB 0.241 30.270 30.300 -0.452 0.000 0.877 45 R HN 0.529 nan 8.270 nan 0.000 0.441 46 Y N -0.434 119.879 120.300 0.021 0.000 2.338 46 Y HA 0.316 4.860 4.550 -0.010 0.000 0.333 46 Y C 0.681 176.595 175.900 0.022 0.000 0.968 46 Y CA -0.995 57.117 58.100 0.019 0.000 1.123 46 Y CB 1.676 40.144 38.460 0.014 0.000 1.165 46 Y HN -0.139 nan 8.280 nan 0.000 0.452 47 R N 0.878 121.468 120.500 0.150 0.000 2.200 47 R HA -0.147 4.187 4.340 -0.010 0.000 0.234 47 R C 0.028 176.386 176.300 0.097 0.000 1.127 47 R CA 1.736 57.892 56.100 0.094 0.000 0.989 47 R CB 0.160 30.505 30.300 0.075 0.000 0.869 47 R HN 0.752 nan 8.270 nan 0.000 0.459 48 D N -0.400 120.073 120.400 0.122 0.000 2.339 48 D HA 0.061 4.695 4.640 -0.010 0.000 0.217 48 D C -0.493 175.849 176.300 0.069 0.000 1.050 48 D CA 0.338 54.385 54.000 0.079 0.000 0.856 48 D CB 0.878 41.712 40.800 0.056 0.000 0.922 48 D HN -0.035 nan 8.370 nan 0.000 0.518 49 V N 1.039 121.014 119.914 0.101 0.000 2.380 49 V HA 0.342 4.456 4.120 -0.010 0.000 0.286 49 V C -0.256 175.877 176.094 0.065 0.000 1.015 49 V CA -0.492 61.849 62.300 0.068 0.000 0.834 49 V CB 1.683 33.559 31.823 0.088 0.000 1.009 49 V HN -0.142 nan 8.190 nan 0.000 0.428 50 S N 6.279 121.987 115.700 0.014 0.000 2.548 50 S HA 0.695 5.159 4.470 -0.010 0.000 0.286 50 S C -2.887 171.668 174.600 -0.074 0.000 1.098 50 S CA -1.197 57.022 58.200 0.031 0.000 0.930 50 S CB 2.766 66.003 63.200 0.061 0.000 1.070 50 S HN 0.577 nan 8.310 nan 0.000 0.480 51 P HA 0.309 nan 4.420 nan 0.000 0.279 51 P C -0.869 176.416 177.300 -0.026 0.000 1.239 51 P CA -0.435 62.604 63.100 -0.102 0.000 0.789 51 P CB 0.229 31.928 31.700 -0.002 0.000 0.933 52 F N 1.167 121.150 119.950 0.055 0.000 2.553 52 F HA -0.023 4.498 4.527 -0.010 0.000 0.356 52 F C 1.930 177.726 175.800 -0.007 0.000 1.142 52 F CA -0.188 57.841 58.000 0.049 0.000 1.322 52 F CB 0.118 39.121 39.000 0.006 0.000 1.126 52 F HN 0.307 nan 8.300 nan 0.000 0.599 53 D N 0.601 121.159 120.400 0.263 0.000 2.149 53 D HA -0.217 4.417 4.640 -0.010 0.000 0.198 53 D C 1.898 178.270 176.300 0.120 0.000 0.990 53 D CA 2.016 56.115 54.000 0.165 0.000 0.839 53 D CB -0.430 40.459 40.800 0.148 0.000 0.948 53 D HN 0.738 nan 8.370 nan 0.000 0.460 54 H N -0.250 118.870 119.070 0.084 0.000 2.462 54 H HA 0.073 4.623 4.556 -0.010 0.000 0.292 54 H C 1.543 176.905 175.328 0.057 0.000 1.049 54 H CA 1.693 57.735 56.048 -0.009 0.000 1.334 54 H CB -0.140 29.496 29.762 -0.209 0.000 1.404 54 H HN 0.049 nan 8.280 nan 0.000 0.544 55 S N 0.477 115.948 115.700 -0.382 0.000 2.559 55 S HA 0.133 4.597 4.470 -0.010 0.000 0.226 55 S C 0.801 175.384 174.600 -0.028 0.000 1.000 55 S CA -0.798 57.309 58.200 -0.154 0.000 0.948 55 S CB -0.048 63.044 63.200 -0.180 0.000 0.870 55 S HN 0.602 nan 8.310 nan 0.000 0.497 56 R N 1.300 121.794 120.500 -0.010 0.000 2.694 56 R HA 0.318 4.652 4.340 -0.010 0.000 0.268 56 R C -0.278 176.014 176.300 -0.012 0.000 1.061 56 R CA -0.513 55.585 56.100 -0.003 0.000 1.133 56 R CB 0.154 30.482 30.300 0.047 0.000 1.020 56 R HN 0.123 nan 8.270 nan 0.000 0.475 57 I N 2.428 122.962 120.570 -0.060 0.000 2.441 57 I HA 0.121 4.285 4.170 -0.010 0.000 0.287 57 I C 0.387 176.461 176.117 -0.072 0.000 1.049 57 I CA -0.205 61.054 61.300 -0.067 0.000 1.381 57 I CB 1.014 38.944 38.000 -0.117 0.000 1.409 57 I HN 0.625 nan 8.210 nan 0.000 0.523 58 K N 6.672 127.065 120.400 -0.011 0.000 2.185 58 K HA 0.527 4.841 4.320 -0.010 0.000 0.269 58 K C -0.564 176.045 176.600 0.014 0.000 0.987 58 K CA -0.725 55.573 56.287 0.019 0.000 0.865 58 K CB 1.836 34.384 32.500 0.081 0.000 1.090 58 K HN 0.409 nan 8.250 nan 0.000 0.450 59 L N 3.217 124.420 121.223 -0.034 0.000 2.439 59 L HA 0.093 4.427 4.340 -0.010 0.000 0.269 59 L C 1.304 178.240 176.870 0.111 0.000 1.179 59 L CA 0.035 54.842 54.840 -0.055 0.000 0.828 59 L CB 0.282 42.289 42.059 -0.087 0.000 1.106 59 L HN 0.773 nan 8.230 nan 0.000 0.467 60 H N -0.048 119.031 119.070 0.015 0.000 2.547 60 H HA 0.094 4.644 4.556 -0.010 0.000 0.272 60 H C 0.274 175.618 175.328 0.027 0.000 0.971 60 H CA -0.370 55.694 56.048 0.027 0.000 1.245 60 H CB 0.466 30.256 29.762 0.047 0.000 1.440 60 H HN 0.611 nan 8.280 nan 0.000 0.540 61 Q N 1.502 121.388 119.800 0.144 0.000 2.492 61 Q HA -0.011 4.323 4.340 -0.010 0.000 0.238 61 Q C 0.141 176.183 176.000 0.069 0.000 1.045 61 Q CA 0.085 55.943 55.803 0.092 0.000 0.934 61 Q CB 0.811 29.592 28.738 0.071 0.000 1.276 61 Q HN 0.339 nan 8.270 nan 0.000 0.521 62 E N 1.323 121.556 120.200 0.054 0.000 1.893 62 E HA -0.046 4.299 4.350 -0.010 0.000 0.269 62 E C -0.881 175.743 176.600 0.040 0.000 1.129 62 E CA 0.040 56.466 56.400 0.043 0.000 0.904 62 E CB 0.210 29.931 29.700 0.035 0.000 1.077 62 E HN 0.513 nan 8.360 nan 0.000 0.407 63 D N 2.773 123.195 120.400 0.037 0.000 2.406 63 D HA 0.023 4.657 4.640 -0.010 0.000 0.086 63 D C -1.142 175.173 176.300 0.026 0.000 1.403 63 D CA -0.257 53.763 54.000 0.034 0.000 1.358 63 D CB 0.325 41.151 40.800 0.042 0.000 2.445 63 D HN 0.380 nan 8.370 nan 0.000 0.205 64 N N 0.737 119.445 118.700 0.013 0.000 2.296 64 N HA 0.213 4.947 4.740 -0.010 0.000 0.294 64 N C -0.783 174.721 175.510 -0.010 0.000 1.033 64 N CA -0.249 52.808 53.050 0.012 0.000 0.839 64 N CB 1.749 40.242 38.487 0.010 0.000 1.395 64 N HN 0.196 nan 8.380 nan 0.000 0.479 65 D N 1.715 122.131 120.400 0.027 0.000 2.319 65 D HA -0.036 4.598 4.640 -0.010 0.000 0.230 65 D C -0.216 176.086 176.300 0.004 0.000 1.094 65 D CA 0.022 54.032 54.000 0.016 0.000 0.856 65 D CB -0.571 40.261 40.800 0.052 0.000 0.915 65 D HN 0.433 nan 8.370 nan 0.000 0.517 66 Y N 0.789 121.019 120.300 -0.117 0.000 2.323 66 Y HA 0.512 5.056 4.550 -0.010 0.000 0.331 66 Y C -0.786 175.027 175.900 -0.145 0.000 1.092 66 Y CA -1.271 56.770 58.100 -0.100 0.000 1.150 66 Y CB 0.756 39.174 38.460 -0.070 0.000 1.200 66 Y HN -0.012 nan 8.280 nan 0.000 0.472 67 I N 5.899 125.820 120.570 -1.081 0.000 2.722 67 I HA 0.306 4.471 4.170 -0.010 0.000 0.295 67 I C -1.317 174.139 176.117 -1.101 0.000 1.161 67 I CA -0.923 59.846 61.300 -0.886 0.000 1.032 67 I CB 1.701 39.452 38.000 -0.415 0.000 1.244 67 I HN 0.678 nan 8.210 nan 0.000 0.421 68 N N 6.253 124.565 118.700 -0.647 0.000 2.605 68 N HA 0.527 5.261 4.740 -0.010 0.000 0.258 68 N C -1.286 174.109 175.510 -0.192 0.000 1.156 68 N CA 0.180 53.046 53.050 -0.306 0.000 1.008 68 N CB 0.380 38.851 38.487 -0.026 0.000 1.354 68 N HN 0.688 nan 8.380 nan 0.000 0.509 69 A N 1.656 124.355 122.820 -0.203 0.000 2.566 69 A HA 0.638 4.952 4.320 -0.010 0.000 0.297 69 A C -1.082 176.440 177.584 -0.103 0.000 1.059 69 A CA -0.659 51.296 52.037 -0.138 0.000 0.691 69 A CB 1.100 19.995 19.000 -0.176 0.000 1.282 69 A HN 0.352 nan 8.150 nan 0.000 0.401 70 S N 0.615 116.280 115.700 -0.059 0.000 2.526 70 S HA 0.613 5.078 4.470 -0.010 0.000 0.293 70 S C -0.963 173.641 174.600 0.006 0.000 1.092 70 S CA -0.517 57.670 58.200 -0.021 0.000 0.980 70 S CB 1.558 64.753 63.200 -0.009 0.000 1.048 70 S HN 1.028 nan 8.310 nan 0.000 0.483 71 L N 4.077 125.314 121.223 0.024 0.000 2.278 71 L HA 0.479 4.813 4.340 -0.010 0.000 0.287 71 L C -1.180 175.689 176.870 -0.003 0.000 1.072 71 L CA -0.224 54.623 54.840 0.011 0.000 0.819 71 L CB 0.061 42.125 42.059 0.008 0.000 1.176 71 L HN 0.475 nan 8.230 nan 0.000 0.435 72 I N 5.624 126.154 120.570 -0.068 0.000 2.306 72 I HA 0.291 4.455 4.170 -0.010 0.000 0.288 72 I C 0.153 175.993 176.117 -0.462 0.000 1.036 72 I CA -0.307 60.817 61.300 -0.295 0.000 1.221 72 I CB 0.449 38.462 38.000 0.021 0.000 1.385 72 I HN 0.606 nan 8.210 nan 0.000 0.472 73 K N 7.246 127.052 120.400 -0.990 0.000 2.347 73 K HA 0.404 4.718 4.320 -0.010 0.000 0.262 73 K C -0.675 175.639 176.600 -0.476 0.000 1.052 73 K CA -0.609 55.365 56.287 -0.522 0.000 0.946 73 K CB 0.707 33.025 32.500 -0.303 0.000 1.220 73 K HN 0.333 nan 8.250 nan 0.000 0.450 74 M N 3.990 123.451 119.600 -0.232 0.000 2.319 74 M HA 0.060 4.534 4.480 -0.010 0.000 0.343 74 M C 0.962 177.244 176.300 -0.031 0.000 1.364 74 M CA 0.243 55.502 55.300 -0.068 0.000 1.292 74 M CB 0.477 33.094 32.600 0.028 0.000 1.432 74 M HN 0.736 nan 8.290 nan 0.000 0.448 75 E N 2.616 122.829 120.200 0.021 0.000 2.031 75 E HA -0.227 4.117 4.350 -0.010 0.000 0.193 75 E C 1.471 178.083 176.600 0.019 0.000 0.994 75 E CA 1.691 58.107 56.400 0.027 0.000 0.800 75 E CB 0.266 30.007 29.700 0.069 0.000 0.752 75 E HN 0.769 nan 8.360 nan 0.000 0.447 76 E N -0.302 119.920 120.200 0.036 0.000 2.072 76 E HA -0.169 4.175 4.350 -0.010 0.000 0.191 76 E C 1.843 178.451 176.600 0.013 0.000 0.985 76 E CA 0.928 57.345 56.400 0.027 0.000 0.801 76 E CB -0.131 29.591 29.700 0.038 0.000 0.750 76 E HN 0.302 nan 8.360 nan 0.000 0.452 77 A N 0.270 123.099 122.820 0.016 0.000 2.121 77 A HA -0.126 4.188 4.320 -0.010 0.000 0.218 77 A C 0.819 178.386 177.584 -0.029 0.000 1.154 77 A CA 1.039 53.077 52.037 0.003 0.000 0.679 77 A CB -0.208 18.805 19.000 0.021 0.000 0.795 77 A HN 0.459 nan 8.150 nan 0.000 0.458 78 Q N -2.413 117.362 119.800 -0.042 0.000 2.481 78 Q HA -0.206 4.129 4.340 -0.010 0.000 0.283 78 Q C -0.094 175.836 176.000 -0.115 0.000 1.292 78 Q CA 1.041 56.805 55.803 -0.066 0.000 0.819 78 Q CB -1.391 27.317 28.738 -0.049 0.000 1.202 78 Q HN 0.727 nan 8.270 nan 0.000 0.446 79 R N -0.398 119.999 120.500 -0.172 0.000 2.626 79 R HA 0.644 4.978 4.340 -0.010 0.000 0.274 79 R C -1.480 174.556 176.300 -0.440 0.000 1.031 79 R CA -0.263 55.647 56.100 -0.317 0.000 0.898 79 R CB 2.066 32.128 30.300 -0.397 0.000 1.222 79 R HN 0.039 nan 8.270 nan 0.000 0.455 80 S N 2.087 117.488 115.700 -0.499 0.000 2.566 80 S HA 0.688 5.152 4.470 -0.010 0.000 0.298 80 S C -1.651 172.637 174.600 -0.520 0.000 1.083 80 S CA -0.496 57.452 58.200 -0.420 0.000 0.978 80 S CB 0.980 64.046 63.200 -0.223 0.000 1.073 80 S HN 0.451 nan 8.310 nan 0.000 0.491 81 Y N 0.225 120.479 120.300 -0.077 0.000 2.534 81 Y HA 0.546 5.089 4.550 -0.011 0.000 0.345 81 Y C -0.432 175.437 175.900 -0.052 0.000 1.031 81 Y CA -0.904 57.174 58.100 -0.037 0.000 1.022 81 Y CB 1.067 39.529 38.460 0.003 0.000 1.292 81 Y HN 0.438 nan 8.280 nan 0.000 0.459 82 I N 3.817 124.455 120.570 0.112 0.000 2.321 82 I HA 0.257 4.421 4.170 -0.010 0.000 0.291 82 I C -1.132 175.008 176.117 0.039 0.000 0.998 82 I CA -0.501 60.817 61.300 0.029 0.000 1.227 82 I CB 0.800 38.768 38.000 -0.053 0.000 1.368 82 I HN 0.299 nan 8.210 nan 0.000 0.466 83 L N 6.219 127.460 121.223 0.030 0.000 2.307 83 L HA 0.603 4.937 4.340 -0.010 0.000 0.284 83 L C 0.103 176.975 176.870 0.003 0.000 1.023 83 L CA 0.128 54.983 54.840 0.025 0.000 0.810 83 L CB 1.794 43.866 42.059 0.021 0.000 1.231 83 L HN 0.521 nan 8.230 nan 0.000 0.423 84 T N 1.810 116.381 114.554 0.028 0.000 2.883 84 T HA 0.442 4.786 4.350 -0.010 0.000 0.301 84 T C -0.976 173.747 174.700 0.039 0.000 1.158 84 T CA -0.700 61.403 62.100 0.005 0.000 1.007 84 T CB 1.313 70.161 68.868 -0.033 0.000 1.186 84 T HN 0.657 nan 8.240 nan 0.000 0.499 85 Q N 1.534 121.337 119.800 0.005 0.000 2.443 85 Q HA 0.518 4.852 4.340 -0.010 0.000 0.232 85 Q C 0.623 176.567 176.000 -0.092 0.000 1.026 85 Q CA -0.689 55.126 55.803 0.020 0.000 0.924 85 Q CB 0.059 28.811 28.738 0.022 0.000 1.256 85 Q HN 0.763 nan 8.270 nan 0.000 0.519 86 G N 1.872 110.634 108.800 -0.065 0.000 2.340 86 G HA2 0.266 4.220 3.960 -0.010 0.000 0.245 86 G HA3 0.266 4.220 3.960 -0.010 0.000 0.245 86 G C -2.327 172.369 174.900 -0.341 0.000 1.294 86 G CA -0.906 44.025 45.100 -0.282 0.000 0.896 86 G HN 0.489 nan 8.290 nan 0.000 0.522 87 P HA 0.098 nan 4.420 nan 0.000 0.268 87 P C 0.148 177.318 177.300 -0.217 0.000 1.208 87 P CA 0.000 62.843 63.100 -0.429 0.000 0.777 87 P CB 0.803 32.056 31.700 -0.746 0.000 0.875 88 L N 4.238 125.376 121.223 -0.142 0.000 2.387 88 L HA 0.326 4.660 4.340 -0.010 0.000 0.266 88 L C -1.244 175.592 176.870 -0.056 0.000 1.059 88 L CA -2.111 52.678 54.840 -0.086 0.000 0.801 88 L CB 0.708 42.727 42.059 -0.066 0.000 1.223 88 L HN 0.215 nan 8.230 nan 0.000 0.456 89 P HA -0.140 nan 4.420 nan 0.000 0.218 89 P C 0.551 177.845 177.300 -0.009 0.000 1.146 89 P CA 1.126 64.221 63.100 -0.009 0.000 0.813 89 P CB 0.043 31.736 31.700 -0.011 0.000 0.778 90 N N -2.088 116.596 118.700 -0.027 0.000 2.280 90 N HA -0.000 4.734 4.740 -0.010 0.000 0.192 90 N C 0.687 176.112 175.510 -0.142 0.000 1.109 90 N CA 0.896 53.921 53.050 -0.043 0.000 0.855 90 N CB -0.804 37.682 38.487 -0.001 0.000 0.974 90 N HN 0.154 nan 8.380 nan 0.000 0.482 91 T N -4.019 110.456 114.554 -0.131 0.000 3.200 91 T HA 0.251 4.595 4.350 -0.010 0.000 0.284 91 T C 1.373 175.950 174.700 -0.206 0.000 1.009 91 T CA -0.346 61.633 62.100 -0.202 0.000 0.907 91 T CB -0.952 67.947 68.868 0.051 0.000 1.120 91 T HN 0.093 nan 8.240 nan 0.000 0.534 92 C N 1.468 120.674 119.300 -0.157 0.000 2.440 92 C HA 0.186 4.640 4.460 -0.010 0.000 0.278 92 C C 3.059 177.830 174.990 -0.365 0.000 1.295 92 C CA 0.816 59.732 59.018 -0.170 0.000 1.738 92 C CB -1.315 26.495 27.740 0.117 0.000 1.987 92 C HN 0.770 nan 8.230 nan 0.000 0.492 93 G N -0.173 108.433 108.800 -0.322 0.000 2.440 93 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.218 93 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.218 93 G C 1.125 175.956 174.900 -0.115 0.000 1.154 93 G CA 1.053 45.998 45.100 -0.257 0.000 0.767 93 G HN 0.744 nan 8.290 nan 0.000 0.552 94 H N -1.331 117.704 119.070 -0.059 0.000 2.389 94 H HA -0.005 4.545 4.556 -0.010 0.000 0.299 94 H C 2.193 177.441 175.328 -0.133 0.000 1.081 94 H CA 0.971 56.973 56.048 -0.076 0.000 1.345 94 H CB -0.121 29.596 29.762 -0.075 0.000 1.393 94 H HN 0.393 nan 8.280 nan 0.000 0.520 95 F N 0.357 120.160 119.950 -0.246 0.000 2.075 95 F HA -0.222 4.299 4.527 -0.010 0.000 0.297 95 F C 1.521 177.037 175.800 -0.473 0.000 1.113 95 F CA 1.366 59.086 58.000 -0.468 0.000 1.218 95 F CB -0.363 38.187 39.000 -0.751 0.000 0.984 95 F HN 0.092 nan 8.300 nan 0.000 0.472 96 W N 0.923 122.178 121.300 -0.074 0.000 2.467 96 W HA -0.042 4.612 4.660 -0.010 0.000 0.275 96 W C 2.509 178.994 176.519 -0.058 0.000 1.239 96 W CA 1.018 58.308 57.345 -0.092 0.000 1.266 96 W CB -0.453 28.921 29.460 -0.144 0.000 1.112 96 W HN 0.158 nan 8.180 nan 0.000 0.576 97 E N 0.879 121.143 120.200 0.107 0.000 2.077 97 E HA -0.299 4.045 4.350 -0.010 0.000 0.193 97 E C 2.141 178.749 176.600 0.014 0.000 0.989 97 E CA 1.657 58.110 56.400 0.088 0.000 0.800 97 E CB -0.358 29.376 29.700 0.056 0.000 0.746 97 E HN 0.298 nan 8.360 nan 0.000 0.452 98 M N 0.360 119.880 119.600 -0.134 0.000 2.080 98 M HA -0.169 4.305 4.480 -0.010 0.000 0.260 98 M C 2.110 178.281 176.300 -0.215 0.000 1.068 98 M CA 1.470 56.630 55.300 -0.233 0.000 1.109 98 M CB 0.007 32.400 32.600 -0.345 0.000 1.342 98 M HN 0.089 nan 8.290 nan 0.000 0.405 99 V N -0.067 119.694 119.914 -0.255 0.000 2.343 99 V HA -0.309 3.805 4.120 -0.010 0.000 0.247 99 V C 2.110 178.214 176.094 0.017 0.000 1.051 99 V CA 2.114 64.324 62.300 -0.150 0.000 1.036 99 V CB -1.007 30.775 31.823 -0.068 0.000 0.654 99 V HN 0.758 nan 8.190 nan 0.000 0.451 100 W N 1.192 122.488 121.300 -0.008 0.000 2.354 100 W HA -0.166 4.488 4.660 -0.009 0.000 0.315 100 W C 2.334 178.834 176.519 -0.030 0.000 1.206 100 W CA 2.045 59.401 57.345 0.018 0.000 1.290 100 W CB -0.183 29.301 29.460 0.040 0.000 1.152 100 W HN 0.346 nan 8.180 nan 0.000 0.489 101 E N -0.360 119.918 120.200 0.130 0.000 2.150 101 E HA -0.232 4.112 4.350 -0.010 0.000 0.193 101 E C 1.980 178.531 176.600 -0.081 0.000 0.985 101 E CA 0.970 57.361 56.400 -0.014 0.000 0.814 101 E CB -0.146 29.325 29.700 -0.381 0.000 0.752 101 E HN 0.196 nan 8.360 nan 0.000 0.466 102 Q N 0.070 119.803 119.800 -0.113 0.000 2.392 102 Q HA 0.071 4.405 4.340 -0.010 0.000 0.203 102 Q C 0.037 175.979 176.000 -0.098 0.000 0.917 102 Q CA 0.236 55.985 55.803 -0.091 0.000 0.939 102 Q CB 0.514 29.184 28.738 -0.113 0.000 1.063 102 Q HN 0.180 nan 8.270 nan 0.000 0.516 103 K N 0.227 120.534 120.400 -0.155 0.000 3.192 103 K HA -0.098 4.216 4.320 -0.010 0.000 0.278 103 K C -0.492 176.043 176.600 -0.109 0.000 1.164 103 K CA 0.312 56.491 56.287 -0.179 0.000 0.816 103 K CB -1.833 30.591 32.500 -0.125 0.000 1.256 103 K HN 0.062 nan 8.250 nan 0.000 0.497 104 S N 0.121 115.759 115.700 -0.103 0.000 2.579 104 S HA 0.144 4.608 4.470 -0.010 0.000 0.275 104 S C 1.253 175.798 174.600 -0.091 0.000 1.345 104 S CA -0.186 57.970 58.200 -0.073 0.000 1.031 104 S CB 1.497 64.651 63.200 -0.076 0.000 0.892 104 S HN 0.452 nan 8.310 nan 0.000 0.529 105 R N 1.155 121.573 120.500 -0.137 0.000 2.279 105 R HA 0.291 4.625 4.340 -0.010 0.000 0.195 105 R C 0.556 176.827 176.300 -0.049 0.000 0.905 105 R CA 0.619 56.584 56.100 -0.226 0.000 1.044 105 R CB 0.022 29.875 30.300 -0.746 0.000 1.056 105 R HN 0.649 nan 8.270 nan 0.000 0.535 106 G N -0.385 108.433 108.800 0.030 0.000 2.563 106 G HA2 0.595 4.549 3.960 -0.010 0.000 0.302 106 G HA3 0.595 4.549 3.960 -0.010 0.000 0.302 106 G C -1.745 173.256 174.900 0.170 0.000 1.301 106 G CA -0.501 44.696 45.100 0.162 0.000 0.965 106 G HN 0.002 nan 8.290 nan 0.000 0.480 107 V N 0.671 120.741 119.914 0.260 0.000 2.588 107 V HA 0.547 4.661 4.120 -0.010 0.000 0.304 107 V C -0.541 175.666 176.094 0.190 0.000 1.042 107 V CA -0.675 61.783 62.300 0.264 0.000 0.877 107 V CB 1.920 34.036 31.823 0.489 0.000 0.996 107 V HN 0.578 nan 8.190 nan 0.000 0.425 108 V N 5.867 125.809 119.914 0.047 0.000 2.378 108 V HA 0.523 4.637 4.120 -0.010 0.000 0.288 108 V C -0.179 175.770 176.094 -0.242 0.000 1.016 108 V CA -0.357 61.880 62.300 -0.105 0.000 0.840 108 V CB 1.574 33.138 31.823 -0.431 0.000 0.994 108 V HN 0.906 nan 8.190 nan 0.000 0.431 109 M N 5.688 125.115 119.600 -0.287 0.000 2.294 109 M HA 0.556 5.030 4.480 -0.010 0.000 0.335 109 M C -0.712 175.447 176.300 -0.235 0.000 1.079 109 M CA -0.408 54.562 55.300 -0.550 0.000 0.982 109 M CB 1.471 33.723 32.600 -0.579 0.000 1.651 109 M HN 0.579 nan 8.290 nan 0.000 0.437 110 L N 3.872 124.939 121.223 -0.259 0.000 2.959 110 L HA 0.344 4.678 4.340 -0.010 0.000 0.259 110 L C -0.496 176.363 176.870 -0.017 0.000 1.185 110 L CA -0.309 54.481 54.840 -0.083 0.000 0.998 110 L CB -0.355 41.600 42.059 -0.174 0.000 1.337 110 L HN 0.770 nan 8.230 nan 0.000 0.555 111 N N -1.254 117.466 118.700 0.033 0.000 2.571 111 N HA 0.545 5.280 4.740 -0.010 0.000 0.273 111 N C -0.665 175.006 175.510 0.269 0.000 1.340 111 N CA -1.022 52.087 53.050 0.098 0.000 0.789 111 N CB 1.204 39.718 38.487 0.045 0.000 1.514 111 N HN -0.130 nan 8.380 nan 0.000 0.499 112 R N -0.077 120.556 120.500 0.222 0.000 2.500 112 R HA 0.341 4.675 4.340 -0.010 0.000 0.277 112 R C 0.792 177.229 176.300 0.229 0.000 1.026 112 R CA -0.827 55.441 56.100 0.280 0.000 1.058 112 R CB 1.211 31.598 30.300 0.146 0.000 1.078 112 R HN 0.425 nan 8.270 nan 0.000 0.509 113 V N 1.570 121.639 119.914 0.257 0.000 2.324 113 V HA -0.228 3.886 4.120 -0.010 0.000 0.250 113 V C 1.053 177.205 176.094 0.097 0.000 1.060 113 V CA 1.731 64.133 62.300 0.171 0.000 1.042 113 V CB -0.385 31.509 31.823 0.118 0.000 0.650 113 V HN 0.674 nan 8.190 nan 0.000 0.450 114 M N -0.003 119.643 119.600 0.077 0.000 2.253 114 M HA 0.478 4.953 4.480 -0.010 0.000 0.314 114 M C -1.145 175.176 176.300 0.034 0.000 1.019 114 M CA -0.172 55.154 55.300 0.044 0.000 0.932 114 M CB 1.970 34.586 32.600 0.026 0.000 1.606 114 M HN 0.131 nan 8.290 nan 0.000 0.430 115 E N 3.825 124.033 120.200 0.013 0.000 2.272 115 E HA 0.350 4.694 4.350 -0.010 0.000 0.269 115 E C -0.987 175.582 176.600 -0.051 0.000 0.877 115 E CA -0.862 55.525 56.400 -0.022 0.000 0.755 115 E CB 1.836 31.515 29.700 -0.036 0.000 1.192 115 E HN 0.694 nan 8.360 nan 0.000 0.422 116 K N 1.068 121.424 120.400 -0.073 0.000 3.071 116 K HA -0.274 4.040 4.320 -0.010 0.000 0.262 116 K C 0.574 177.164 176.600 -0.017 0.000 0.977 116 K CA 0.664 56.910 56.287 -0.068 0.000 0.721 116 K CB -1.616 30.796 32.500 -0.146 0.000 1.293 116 K HN 1.125 nan 8.250 nan 0.000 0.475 117 G N -0.495 108.302 108.800 -0.005 0.000 2.187 117 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.261 117 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.261 117 G C -0.092 174.815 174.900 0.010 0.000 1.000 117 G CA 0.718 45.822 45.100 0.007 0.000 0.718 117 G HN 0.406 nan 8.290 nan 0.000 0.519 118 S N -0.594 115.112 115.700 0.009 0.000 2.521 118 S HA 0.679 5.143 4.470 -0.010 0.000 0.295 118 S C 0.216 174.830 174.600 0.023 0.000 1.098 118 S CA -0.755 57.455 58.200 0.018 0.000 0.999 118 S CB 1.660 64.873 63.200 0.023 0.000 1.034 118 S HN 0.423 nan 8.310 nan 0.000 0.483 119 L N 3.334 124.572 121.223 0.024 0.000 2.380 119 L HA 0.385 4.719 4.340 -0.010 0.000 0.273 119 L C 0.840 177.736 176.870 0.044 0.000 1.138 119 L CA -0.269 54.588 54.840 0.028 0.000 0.832 119 L CB 0.406 42.472 42.059 0.012 0.000 1.124 119 L HN 0.524 nan 8.230 nan 0.000 0.454 120 K N 1.128 121.566 120.400 0.063 0.000 2.412 120 K HA 0.280 4.594 4.320 -0.010 0.000 0.202 120 K C -0.494 176.159 176.600 0.089 0.000 1.102 120 K CA 0.155 56.496 56.287 0.090 0.000 1.027 120 K CB 0.566 33.124 32.500 0.096 0.000 0.931 120 K HN 0.590 nan 8.250 nan 0.000 0.557 121 C N 0.005 119.353 119.300 0.081 0.000 3.283 121 C HA 0.734 5.189 4.460 -0.010 0.000 0.359 121 C C -0.822 174.212 174.990 0.072 0.000 1.160 121 C CA -0.996 58.072 59.018 0.084 0.000 1.232 121 C CB 0.755 28.628 27.740 0.221 0.000 1.571 121 C HN 0.444 nan 8.230 nan 0.000 0.522 122 A N 2.812 125.658 122.820 0.043 0.000 2.346 122 A HA 0.532 4.846 4.320 -0.010 0.000 0.252 122 A C 0.031 177.656 177.584 0.068 0.000 1.089 122 A CA 0.091 52.150 52.037 0.036 0.000 0.797 122 A CB 0.210 19.221 19.000 0.019 0.000 1.047 122 A HN 0.986 nan 8.150 nan 0.000 0.494 123 Q N 0.866 120.622 119.800 -0.074 0.000 2.534 123 Q HA 0.262 4.597 4.340 -0.010 0.000 0.223 123 Q C -0.356 175.514 176.000 -0.217 0.000 1.239 123 Q CA 0.403 56.008 55.803 -0.330 0.000 0.936 123 Q CB -0.512 28.007 28.738 -0.365 0.000 1.457 123 Q HN 0.697 nan 8.270 nan 0.000 0.547 124 Y N 1.300 121.560 120.300 -0.066 0.000 2.457 124 Y HA 0.368 4.912 4.550 -0.010 0.000 0.263 124 Y C -0.586 175.639 175.900 0.543 0.000 1.164 124 Y CA -1.266 56.959 58.100 0.208 0.000 1.274 124 Y CB -0.357 38.097 38.460 -0.010 0.000 1.097 124 Y HN 0.396 nan 8.280 nan 0.000 0.523 125 W N 0.600 121.804 121.300 -0.160 0.000 2.882 125 W HA 0.810 5.465 4.660 -0.009 0.000 0.345 125 W C -3.213 173.239 176.519 -0.111 0.000 1.125 125 W CA -3.289 53.995 57.345 -0.103 0.000 1.167 125 W CB 0.835 30.097 29.460 -0.329 0.000 1.431 125 W HN -0.336 nan 8.180 nan 0.000 0.543 126 P HA 0.105 nan 4.420 nan 0.000 0.281 126 P C -0.164 177.071 177.300 -0.108 0.000 1.252 126 P CA 0.206 63.214 63.100 -0.154 0.000 0.778 126 P CB 1.608 33.263 31.700 -0.074 0.000 0.895 127 Q N 1.336 121.018 119.800 -0.197 0.000 2.389 127 Q HA 0.038 4.372 4.340 -0.010 0.000 0.204 127 Q C 0.196 176.189 176.000 -0.011 0.000 0.944 127 Q CA 0.957 56.717 55.803 -0.072 0.000 0.908 127 Q CB 0.176 28.834 28.738 -0.134 0.000 1.002 127 Q HN 0.475 nan 8.270 nan 0.000 0.493 128 K N -0.160 120.216 120.400 -0.039 0.000 2.378 128 K HA 0.177 4.491 4.320 -0.010 0.000 0.252 128 K C -0.236 176.348 176.600 -0.027 0.000 0.931 128 K CA -0.374 55.897 56.287 -0.027 0.000 0.794 128 K CB 1.780 34.254 32.500 -0.042 0.000 1.181 128 K HN -0.160 nan 8.250 nan 0.000 0.425 129 E N 1.584 121.774 120.200 -0.016 0.000 2.070 129 E HA -0.257 4.087 4.350 -0.010 0.000 0.197 129 E C 1.437 178.018 176.600 -0.032 0.000 1.004 129 E CA 1.713 58.102 56.400 -0.018 0.000 0.805 129 E CB 0.171 29.864 29.700 -0.013 0.000 0.744 129 E HN 0.587 nan 8.360 nan 0.000 0.451 130 E N 0.363 120.543 120.200 -0.034 0.000 2.511 130 E HA -0.099 4.246 4.350 -0.010 0.000 0.196 130 E C 0.009 176.577 176.600 -0.053 0.000 1.066 130 E CA 0.614 56.990 56.400 -0.040 0.000 0.871 130 E CB 0.203 29.882 29.700 -0.034 0.000 0.863 130 E HN -0.003 nan 8.360 nan 0.000 0.520 131 K N 2.866 123.229 120.400 -0.062 0.000 2.602 131 K HA 0.113 4.427 4.320 -0.010 0.000 0.201 131 K C 0.223 176.762 176.600 -0.101 0.000 1.070 131 K CA -0.245 55.993 56.287 -0.082 0.000 1.026 131 K CB 0.924 33.373 32.500 -0.085 0.000 1.534 131 K HN 0.257 nan 8.250 nan 0.000 0.560 132 E N 1.874 122.012 120.200 -0.103 0.000 2.409 132 E HA 0.097 4.441 4.350 -0.010 0.000 0.257 132 E C -0.419 176.068 176.600 -0.190 0.000 1.150 132 E CA -0.031 56.292 56.400 -0.129 0.000 0.942 132 E CB 0.831 30.463 29.700 -0.114 0.000 0.979 132 E HN 0.189 nan 8.360 nan 0.000 0.447 133 M N 1.511 120.956 119.600 -0.258 0.000 2.336 133 M HA 0.443 4.917 4.480 -0.010 0.000 0.342 133 M C -0.307 175.649 176.300 -0.573 0.000 1.128 133 M CA -0.562 54.466 55.300 -0.454 0.000 1.016 133 M CB 1.433 33.706 32.600 -0.544 0.000 1.665 133 M HN 0.378 nan 8.290 nan 0.000 0.445 134 I N 2.678 122.897 120.570 -0.584 0.000 2.433 134 I HA 0.380 4.544 4.170 -0.010 0.000 0.292 134 I C -1.280 174.494 176.117 -0.571 0.000 1.001 134 I CA -0.511 60.523 61.300 -0.443 0.000 1.119 134 I CB 1.610 39.471 38.000 -0.232 0.000 1.289 134 I HN 0.571 nan 8.210 nan 0.000 0.438 135 F N 4.983 124.920 119.950 -0.021 0.000 2.308 135 F HA 0.315 4.836 4.527 -0.010 0.000 0.370 135 F C 1.377 177.173 175.800 -0.007 0.000 1.100 135 F CA -0.421 57.582 58.000 0.006 0.000 1.108 135 F CB 0.729 39.765 39.000 0.060 0.000 1.293 135 F HN 0.509 nan 8.300 nan 0.000 0.478 136 E N 1.190 121.441 120.200 0.085 0.000 2.152 136 E HA -0.171 4.173 4.350 -0.010 0.000 0.192 136 E C 1.494 178.134 176.600 0.067 0.000 0.983 136 E CA 1.208 57.634 56.400 0.043 0.000 0.818 136 E CB 0.072 29.778 29.700 0.010 0.000 0.758 136 E HN 0.683 nan 8.360 nan 0.000 0.467 137 D N 0.499 120.955 120.400 0.094 0.000 2.144 137 D HA -0.149 4.485 4.640 -0.010 0.000 0.199 137 D C 1.861 178.220 176.300 0.098 0.000 0.984 137 D CA 1.809 55.862 54.000 0.089 0.000 0.834 137 D CB -0.661 40.193 40.800 0.089 0.000 0.955 137 D HN 0.203 nan 8.370 nan 0.000 0.465 138 T N -3.927 110.699 114.554 0.120 0.000 3.054 138 T HA 0.115 4.459 4.350 -0.010 0.000 0.255 138 T C 0.593 175.325 174.700 0.053 0.000 1.035 138 T CA 0.004 62.162 62.100 0.097 0.000 0.941 138 T CB -0.713 68.224 68.868 0.116 0.000 1.026 138 T HN 0.329 nan 8.240 nan 0.000 0.533 139 N N 0.641 119.377 118.700 0.061 0.000 2.756 139 N HA -0.121 4.613 4.740 -0.010 0.000 0.248 139 N C -1.121 174.374 175.510 -0.025 0.000 1.062 139 N CA 0.072 53.125 53.050 0.005 0.000 0.696 139 N CB -1.037 37.431 38.487 -0.031 0.000 0.946 139 N HN 0.537 nan 8.380 nan 0.000 0.548 140 L N 0.533 121.797 121.223 0.068 0.000 2.370 140 L HA 0.528 4.862 4.340 -0.010 0.000 0.266 140 L C -0.019 176.910 176.870 0.099 0.000 1.002 140 L CA -0.740 54.139 54.840 0.065 0.000 0.818 140 L CB 2.088 44.254 42.059 0.178 0.000 1.325 140 L HN 0.048 nan 8.230 nan 0.000 0.418 141 K N 2.135 122.540 120.400 0.009 0.000 2.316 141 K HA 0.733 5.047 4.320 -0.010 0.000 0.251 141 K C -1.849 174.715 176.600 -0.059 0.000 0.934 141 K CA -0.667 55.587 56.287 -0.055 0.000 0.802 141 K CB 2.157 34.612 32.500 -0.074 0.000 1.171 141 K HN 0.403 nan 8.250 nan 0.000 0.426 142 L N 2.448 123.597 121.223 -0.123 0.000 2.409 142 L HA 0.523 4.857 4.340 -0.010 0.000 0.272 142 L C -1.543 175.241 176.870 -0.143 0.000 0.980 142 L CA 0.134 54.871 54.840 -0.172 0.000 0.826 142 L CB 2.358 44.257 42.059 -0.267 0.000 1.268 142 L HN 0.682 nan 8.230 nan 0.000 0.407 143 T N 5.102 119.592 114.554 -0.107 0.000 2.861 143 T HA 0.463 4.807 4.350 -0.010 0.000 0.287 143 T C -1.013 173.663 174.700 -0.041 0.000 1.003 143 T CA -0.383 61.676 62.100 -0.068 0.000 0.977 143 T CB 1.543 70.382 68.868 -0.049 0.000 0.996 143 T HN 0.541 nan 8.240 nan 0.000 0.448 144 L N 4.832 126.046 121.223 -0.015 0.000 2.361 144 L HA 0.315 4.650 4.340 -0.010 0.000 0.278 144 L C 0.576 177.448 176.870 0.004 0.000 1.113 144 L CA 0.088 54.938 54.840 0.017 0.000 0.849 144 L CB -0.120 41.971 42.059 0.053 0.000 1.155 144 L HN 0.601 nan 8.230 nan 0.000 0.452 145 I N 2.359 122.931 120.570 0.003 0.000 2.731 145 I HA 0.166 4.330 4.170 -0.010 0.000 0.260 145 I C 0.754 176.872 176.117 0.002 0.000 1.138 145 I CA 0.979 62.279 61.300 0.000 0.000 1.461 145 I CB -0.883 37.117 38.000 0.000 0.000 1.128 145 I HN 0.791 nan 8.210 nan 0.000 0.438 146 S N 0.595 116.297 115.700 0.004 0.000 2.595 146 S HA 0.555 5.019 4.470 -0.010 0.000 0.270 146 S C -1.100 173.500 174.600 -0.001 0.000 1.145 146 S CA -0.945 57.256 58.200 0.001 0.000 0.825 146 S CB 2.245 65.443 63.200 -0.004 0.000 1.107 146 S HN 0.275 nan 8.310 nan 0.000 0.461 147 E N 0.116 120.313 120.200 -0.005 0.000 2.367 147 E HA 0.632 4.976 4.350 -0.010 0.000 0.273 147 E C -1.985 174.591 176.600 -0.040 0.000 0.903 147 E CA -0.878 55.511 56.400 -0.018 0.000 0.764 147 E CB 1.820 31.526 29.700 0.010 0.000 1.252 147 E HN 0.408 nan 8.360 nan 0.000 0.446 148 D N 2.468 122.824 120.400 -0.072 0.000 2.464 148 D HA 0.316 4.950 4.640 -0.010 0.000 0.243 148 D C -1.033 175.165 176.300 -0.171 0.000 1.104 148 D CA -0.488 53.454 54.000 -0.097 0.000 0.883 148 D CB 0.567 41.318 40.800 -0.083 0.000 1.050 148 D HN 0.465 nan 8.370 nan 0.000 0.524 149 I N 3.967 124.447 120.570 -0.151 0.000 2.312 149 I HA 0.202 4.366 4.170 -0.010 0.000 0.291 149 I C 0.962 176.930 176.117 -0.249 0.000 1.031 149 I CA -0.347 60.836 61.300 -0.195 0.000 1.293 149 I CB 0.750 38.680 38.000 -0.116 0.000 1.403 149 I HN -0.024 nan 8.210 nan 0.000 0.484 150 K N 3.203 123.356 120.400 -0.410 0.000 2.303 150 K HA 0.371 4.686 4.320 -0.010 0.000 0.233 150 K C 1.054 177.487 176.600 -0.279 0.000 1.046 150 K CA -0.528 55.528 56.287 -0.386 0.000 0.895 150 K CB 1.523 33.639 32.500 -0.640 0.000 1.220 150 K HN 0.580 nan 8.250 nan 0.000 0.470 151 S N -0.447 115.177 115.700 -0.126 0.000 2.423 151 S HA -0.170 4.294 4.470 -0.010 0.000 0.231 151 S C 1.651 176.259 174.600 0.013 0.000 1.014 151 S CA 1.209 59.402 58.200 -0.011 0.000 0.965 151 S CB -0.447 62.811 63.200 0.097 0.000 0.785 151 S HN 0.735 nan 8.310 nan 0.000 0.495 152 Y N -0.285 119.989 120.300 -0.043 0.000 2.432 152 Y HA 0.564 5.110 4.550 -0.007 0.000 0.252 152 Y C 0.280 176.122 175.900 -0.097 0.000 1.097 152 Y CA -1.489 56.561 58.100 -0.083 0.000 1.250 152 Y CB 0.008 38.477 38.460 0.016 0.000 1.245 152 Y HN 0.397 nan 8.280 nan 0.000 0.522 153 Y N -1.659 118.337 120.300 -0.507 0.000 2.689 153 Y HA 0.813 5.357 4.550 -0.009 0.000 0.333 153 Y C -1.410 174.365 175.900 -0.208 0.000 1.208 153 Y CA -1.585 56.328 58.100 -0.313 0.000 1.055 153 Y CB 1.396 39.832 38.460 -0.039 0.000 1.304 153 Y HN -0.166 nan 8.280 nan 0.000 0.455 154 T N 2.126 116.571 114.554 -0.182 0.000 2.886 154 T HA 0.626 4.970 4.350 -0.010 0.000 0.292 154 T C -1.473 173.216 174.700 -0.019 0.000 1.012 154 T CA -0.701 61.261 62.100 -0.230 0.000 0.982 154 T CB 1.766 70.553 68.868 -0.134 0.000 1.018 154 T HN 0.612 nan 8.240 nan 0.000 0.451 155 V N 3.904 123.753 119.914 -0.109 0.000 2.448 155 V HA 0.562 4.676 4.120 -0.010 0.000 0.295 155 V C -0.089 175.902 176.094 -0.172 0.000 1.025 155 V CA -0.933 61.244 62.300 -0.205 0.000 0.859 155 V CB 1.614 33.286 31.823 -0.253 0.000 0.988 155 V HN 0.714 nan 8.190 nan 0.000 0.431 156 R N 3.060 123.462 120.500 -0.164 0.000 2.637 156 R HA 0.526 4.860 4.340 -0.010 0.000 0.291 156 R C -0.660 175.596 176.300 -0.074 0.000 0.963 156 R CA -0.710 55.349 56.100 -0.069 0.000 0.901 156 R CB 2.309 32.599 30.300 -0.017 0.000 1.160 156 R HN 0.729 nan 8.270 nan 0.000 0.457 157 Q N 3.865 123.640 119.800 -0.042 0.000 2.360 157 Q HA 0.322 4.656 4.340 -0.010 0.000 0.254 157 Q C -1.186 174.811 176.000 -0.005 0.000 0.975 157 Q CA -0.311 55.478 55.803 -0.024 0.000 0.912 157 Q CB 0.723 29.451 28.738 -0.017 0.000 1.212 157 Q HN 0.496 nan 8.270 nan 0.000 0.452 158 L N 3.115 124.340 121.223 0.002 0.000 2.334 158 L HA 0.522 4.856 4.340 -0.010 0.000 0.276 158 L C -0.348 176.516 176.870 -0.010 0.000 1.014 158 L CA -0.723 54.108 54.840 -0.014 0.000 0.815 158 L CB 1.987 44.025 42.059 -0.036 0.000 1.268 158 L HN 0.647 nan 8.230 nan 0.000 0.428 159 E N 2.702 122.888 120.200 -0.024 0.000 2.133 159 E HA 0.410 4.754 4.350 -0.010 0.000 0.274 159 E C -1.541 175.054 176.600 -0.009 0.000 0.930 159 E CA -0.809 55.594 56.400 0.005 0.000 0.770 159 E CB 1.760 31.465 29.700 0.008 0.000 1.104 159 E HN 0.363 nan 8.360 nan 0.000 0.403 160 L N 4.306 125.565 121.223 0.061 0.000 2.287 160 L HA 0.440 4.774 4.340 -0.010 0.000 0.287 160 L C -0.927 176.075 176.870 0.220 0.000 1.022 160 L CA -0.175 54.721 54.840 0.094 0.000 0.814 160 L CB 1.510 43.685 42.059 0.194 0.000 1.217 160 L HN 0.614 nan 8.230 nan 0.000 0.420 161 E N 3.677 123.922 120.200 0.074 0.000 2.187 161 E HA 0.244 4.588 4.350 -0.010 0.000 0.268 161 E C -1.003 175.466 176.600 -0.218 0.000 0.896 161 E CA -0.794 55.607 56.400 0.001 0.000 0.766 161 E CB 1.068 30.758 29.700 -0.017 0.000 1.142 161 E HN 0.642 nan 8.360 nan 0.000 0.408 162 N N 5.231 123.608 118.700 -0.537 0.000 2.402 162 N HA 0.056 4.791 4.740 -0.010 0.000 0.252 162 N C 0.591 175.906 175.510 -0.324 0.000 1.118 162 N CA 0.121 52.736 53.050 -0.725 0.000 0.945 162 N CB 0.601 38.251 38.487 -1.394 0.000 1.147 162 N HN 0.673 nan 8.380 nan 0.000 0.495 163 L N 2.264 123.360 121.223 -0.212 0.000 2.275 163 L HA -0.100 4.234 4.340 -0.010 0.000 0.215 163 L C 1.903 178.711 176.870 -0.103 0.000 1.119 163 L CA 0.812 55.579 54.840 -0.122 0.000 0.790 163 L CB -0.312 41.698 42.059 -0.082 0.000 0.919 163 L HN 0.484 nan 8.230 nan 0.000 0.443 164 T N -1.139 113.339 114.554 -0.128 0.000 2.708 164 T HA -0.159 4.185 4.350 -0.010 0.000 0.266 164 T C 1.878 176.541 174.700 -0.063 0.000 1.037 164 T CA 2.065 64.115 62.100 -0.083 0.000 1.146 164 T CB -0.200 68.615 68.868 -0.088 0.000 0.865 164 T HN 0.547 nan 8.240 nan 0.000 0.435 165 T N -1.277 113.229 114.554 -0.081 0.000 3.014 165 T HA 0.186 4.530 4.350 -0.010 0.000 0.250 165 T C 0.955 175.651 174.700 -0.006 0.000 1.060 165 T CA 0.177 62.265 62.100 -0.021 0.000 1.040 165 T CB -0.058 68.823 68.868 0.022 0.000 0.971 165 T HN 0.440 nan 8.240 nan 0.000 0.497 166 Q N 0.133 119.912 119.800 -0.035 0.000 2.362 166 Q HA -0.188 4.146 4.340 -0.010 0.000 0.220 166 Q C -0.027 175.996 176.000 0.039 0.000 0.713 166 Q CA 0.984 56.781 55.803 -0.011 0.000 1.345 166 Q CB -1.723 27.015 28.738 0.000 0.000 1.570 166 Q HN 0.820 nan 8.270 nan 0.000 0.701 167 E N 1.420 121.669 120.200 0.082 0.000 2.392 167 E HA 0.182 4.526 4.350 -0.010 0.000 0.264 167 E C 0.097 176.879 176.600 0.303 0.000 1.024 167 E CA 0.908 57.443 56.400 0.224 0.000 0.903 167 E CB 0.673 30.623 29.700 0.417 0.000 0.963 167 E HN 0.237 nan 8.360 nan 0.000 0.432 168 T N 1.795 116.519 114.554 0.284 0.000 2.916 168 T HA 0.690 5.034 4.350 -0.010 0.000 0.292 168 T C -0.349 174.494 174.700 0.239 0.000 1.055 168 T CA -1.038 61.228 62.100 0.277 0.000 1.009 168 T CB 1.585 70.536 68.868 0.139 0.000 1.118 168 T HN 0.468 nan 8.240 nan 0.000 0.497 169 R N 0.208 120.835 120.500 0.211 0.000 2.698 169 R HA 0.473 4.807 4.340 -0.010 0.000 0.275 169 R C -1.117 175.226 176.300 0.072 0.000 1.001 169 R CA -0.857 55.289 56.100 0.076 0.000 0.896 169 R CB 2.478 32.745 30.300 -0.055 0.000 1.218 169 R HN 0.841 nan 8.270 nan 0.000 0.462 170 E N 3.174 123.395 120.200 0.035 0.000 2.200 170 E HA 0.246 4.591 4.350 -0.010 0.000 0.283 170 E C -0.678 175.940 176.600 0.029 0.000 1.015 170 E CA -0.556 55.864 56.400 0.033 0.000 0.819 170 E CB 0.796 30.510 29.700 0.024 0.000 1.081 170 E HN 0.258 nan 8.360 nan 0.000 0.397 171 I N 5.566 126.172 120.570 0.060 0.000 2.404 171 I HA 0.271 4.435 4.170 -0.010 0.000 0.293 171 I C -0.129 176.045 176.117 0.095 0.000 0.992 171 I CA -0.832 60.533 61.300 0.108 0.000 1.149 171 I CB 1.233 39.378 38.000 0.242 0.000 1.315 171 I HN 0.583 nan 8.210 nan 0.000 0.446 172 L N 5.653 126.927 121.223 0.086 0.000 2.275 172 L HA 0.367 4.701 4.340 -0.010 0.000 0.288 172 L C 0.216 177.114 176.870 0.047 0.000 1.046 172 L CA -0.407 54.427 54.840 -0.011 0.000 0.805 172 L CB 0.784 42.834 42.059 -0.016 0.000 1.193 172 L HN 0.530 nan 8.230 nan 0.000 0.426 173 H N 4.325 123.274 119.070 -0.202 0.000 2.595 173 H HA 0.326 4.877 4.556 -0.009 0.000 0.313 173 H C -1.496 173.681 175.328 -0.252 0.000 1.023 173 H CA -0.632 55.339 56.048 -0.129 0.000 1.218 173 H CB 0.882 30.539 29.762 -0.175 0.000 1.403 173 H HN 0.397 nan 8.280 nan 0.000 0.477 174 F N 4.647 124.509 119.950 -0.147 0.000 2.361 174 F HA 0.169 4.690 4.527 -0.009 0.000 0.364 174 F C 0.346 176.221 175.800 0.126 0.000 1.120 174 F CA -0.443 57.583 58.000 0.043 0.000 1.102 174 F CB 0.673 39.617 39.000 -0.094 0.000 1.183 174 F HN 0.577 nan 8.300 nan 0.000 0.476 175 H N 4.236 123.397 119.070 0.151 0.000 2.685 175 H HA 0.200 4.750 4.556 -0.010 0.000 0.307 175 H C -1.344 173.998 175.328 0.024 0.000 1.017 175 H CA -0.962 55.042 56.048 -0.073 0.000 1.237 175 H CB 0.733 30.324 29.762 -0.286 0.000 1.409 175 H HN 0.633 nan 8.280 nan 0.000 0.488 176 Y N 5.106 125.262 120.300 -0.240 0.000 2.436 176 Y HA 0.041 4.585 4.550 -0.011 0.000 0.343 176 Y C 0.946 176.734 175.900 -0.186 0.000 1.008 176 Y CA 0.141 57.909 58.100 -0.553 0.000 1.241 176 Y CB 0.979 38.826 38.460 -1.022 0.000 1.153 176 Y HN 0.708 nan 8.280 nan 0.000 0.521 177 T N -1.143 113.122 114.554 -0.482 0.000 3.069 177 T HA 0.033 4.377 4.350 -0.010 0.000 0.252 177 T C 0.791 175.312 174.700 -0.299 0.000 1.053 177 T CA 0.543 62.404 62.100 -0.398 0.000 0.964 177 T CB -0.311 68.284 68.868 -0.455 0.000 1.005 177 T HN 0.660 nan 8.240 nan 0.000 0.532 178 T N -2.611 111.644 114.554 -0.498 0.000 3.252 178 T HA 0.231 4.575 4.350 -0.010 0.000 0.286 178 T C 0.016 174.670 174.700 -0.077 0.000 1.013 178 T CA -0.843 61.082 62.100 -0.291 0.000 0.914 178 T CB -0.306 68.386 68.868 -0.293 0.000 1.131 178 T HN 0.438 nan 8.240 nan 0.000 0.529 179 W N 4.581 125.864 121.300 -0.028 0.000 2.210 179 W HA 0.267 4.922 4.660 -0.008 0.000 0.330 179 W C -2.319 174.176 176.519 -0.040 0.000 1.334 179 W CA -1.806 55.588 57.345 0.082 0.000 1.227 179 W CB 0.751 30.278 29.460 0.111 0.000 1.178 179 W HN 0.146 nan 8.180 nan 0.000 0.560 180 P HA -0.031 nan 4.420 nan 0.000 0.271 180 P C 0.321 177.660 177.300 0.066 0.000 1.244 180 P CA 0.215 63.300 63.100 -0.026 0.000 0.793 180 P CB 1.036 32.658 31.700 -0.130 0.000 0.984 181 D N -0.799 119.578 120.400 -0.038 0.000 2.183 181 D HA 0.032 4.666 4.640 -0.010 0.000 0.203 181 D C 0.149 176.169 176.300 -0.467 0.000 0.969 181 D CA 1.423 55.275 54.000 -0.247 0.000 0.842 181 D CB -0.128 40.460 40.800 -0.353 0.000 0.957 181 D HN 0.283 nan 8.370 nan 0.000 0.484 182 F N -0.728 119.248 119.950 0.045 0.000 2.540 182 F HA 0.534 5.054 4.527 -0.011 0.000 0.317 182 F C 1.159 176.963 175.800 0.008 0.000 1.104 182 F CA -0.438 57.580 58.000 0.029 0.000 0.913 182 F CB 2.088 41.092 39.000 0.006 0.000 1.170 182 F HN 0.057 nan 8.300 nan 0.000 0.450 183 G N 0.862 109.782 108.800 0.201 0.000 2.584 183 G HA2 0.104 4.059 3.960 -0.010 0.000 0.229 183 G HA3 0.104 4.059 3.960 -0.010 0.000 0.229 183 G C -1.178 173.719 174.900 -0.005 0.000 1.320 183 G CA -0.537 44.606 45.100 0.072 0.000 0.891 183 G HN 1.445 nan 8.290 nan 0.000 0.573 184 V N -3.089 116.692 119.914 -0.221 0.000 3.046 184 V HA 0.879 4.993 4.120 -0.010 0.000 0.316 184 V C -2.419 173.214 176.094 -0.768 0.000 1.104 184 V CA -2.025 59.884 62.300 -0.652 0.000 1.006 184 V CB 1.692 33.152 31.823 -0.604 0.000 1.058 184 V HN 0.804 nan 8.190 nan 0.000 0.440 185 P HA 0.167 nan 4.420 nan 0.000 0.264 185 P C 0.455 177.568 177.300 -0.312 0.000 1.193 185 P CA 0.255 62.944 63.100 -0.685 0.000 0.763 185 P CB 0.682 31.948 31.700 -0.723 0.000 0.810 186 E N 2.314 122.416 120.200 -0.163 0.000 2.130 186 E HA -0.147 4.197 4.350 -0.010 0.000 0.196 186 E C 0.374 176.980 176.600 0.010 0.000 0.998 186 E CA 1.328 57.693 56.400 -0.059 0.000 0.806 186 E CB -0.040 29.633 29.700 -0.045 0.000 0.738 186 E HN 0.359 nan 8.360 nan 0.000 0.459 187 S N -1.152 114.561 115.700 0.022 0.000 2.526 187 S HA 0.466 4.930 4.470 -0.010 0.000 0.293 187 S C -2.390 172.293 174.600 0.137 0.000 1.092 187 S CA -1.376 56.855 58.200 0.052 0.000 0.980 187 S CB 1.847 65.054 63.200 0.012 0.000 1.048 187 S HN -0.008 nan 8.310 nan 0.000 0.483 188 P HA 0.260 nan 4.420 nan 0.000 0.257 188 P C 1.077 178.431 177.300 0.089 0.000 1.281 188 P CA 0.100 63.260 63.100 0.101 0.000 0.826 188 P CB -0.018 31.511 31.700 -0.284 0.000 1.237 189 A N 1.762 124.603 122.820 0.035 0.000 1.883 189 A HA -0.207 4.108 4.320 -0.010 0.000 0.217 189 A C 2.454 180.017 177.584 -0.035 0.000 1.186 189 A CA 2.614 54.645 52.037 -0.009 0.000 0.624 189 A CB -1.469 17.517 19.000 -0.023 0.000 0.822 189 A HN 0.404 nan 8.150 nan 0.000 0.444 190 S N -1.310 114.370 115.700 -0.034 0.000 2.368 190 S HA -0.151 4.313 4.470 -0.010 0.000 0.224 190 S C 1.835 176.586 174.600 0.251 0.000 1.029 190 S CA 1.349 59.463 58.200 -0.144 0.000 0.988 190 S CB -0.780 62.302 63.200 -0.197 0.000 0.838 190 S HN 0.476 nan 8.310 nan 0.000 0.462 191 F N 2.601 122.627 119.950 0.127 0.000 2.095 191 F HA 0.021 4.540 4.527 -0.013 0.000 0.298 191 F C 1.986 177.788 175.800 0.003 0.000 1.104 191 F CA 1.188 59.188 58.000 -0.000 0.000 1.232 191 F CB -0.470 38.571 39.000 0.068 0.000 0.987 191 F HN 0.136 nan 8.300 nan 0.000 0.475 192 L N -0.134 121.071 121.223 -0.031 0.000 2.046 192 L HA -0.261 4.073 4.340 -0.010 0.000 0.208 192 L C 2.312 178.966 176.870 -0.360 0.000 1.077 192 L CA 1.262 55.877 54.840 -0.374 0.000 0.747 192 L CB -0.928 40.957 42.059 -0.289 0.000 0.896 192 L HN 0.134 nan 8.230 nan 0.000 0.432 193 N N 0.052 118.703 118.700 -0.082 0.000 2.094 193 N HA -0.250 4.484 4.740 -0.010 0.000 0.191 193 N C 1.725 177.287 175.510 0.087 0.000 1.023 193 N CA 1.462 54.547 53.050 0.060 0.000 0.857 193 N CB -0.517 38.042 38.487 0.119 0.000 1.013 193 N HN 0.206 nan 8.380 nan 0.000 0.426 194 F N 1.744 121.694 119.950 0.001 0.000 2.095 194 F HA -0.155 4.364 4.527 -0.012 0.000 0.298 194 F C 2.174 177.795 175.800 -0.298 0.000 1.104 194 F CA 0.903 58.806 58.000 -0.162 0.000 1.232 194 F CB -0.624 38.406 39.000 0.050 0.000 0.987 194 F HN -0.001 nan 8.300 nan 0.000 0.475 195 L N -0.183 120.766 121.223 -0.457 0.000 2.046 195 L HA -0.177 4.157 4.340 -0.010 0.000 0.208 195 L C 2.164 178.696 176.870 -0.564 0.000 1.077 195 L CA 1.925 56.375 54.840 -0.651 0.000 0.747 195 L CB -1.315 40.180 42.059 -0.940 0.000 0.896 195 L HN 0.208 nan 8.230 nan 0.000 0.432 196 F N -0.407 119.335 119.950 -0.347 0.000 2.234 196 F HA -0.161 4.359 4.527 -0.011 0.000 0.299 196 F C 2.305 177.951 175.800 -0.257 0.000 1.087 196 F CA 0.595 58.433 58.000 -0.270 0.000 1.340 196 F CB -0.254 38.589 39.000 -0.260 0.000 1.031 196 F HN 0.025 nan 8.300 nan 0.000 0.500 197 K N 0.384 120.691 120.400 -0.156 0.000 2.057 197 K HA -0.092 4.223 4.320 -0.010 0.000 0.206 197 K C 2.146 178.474 176.600 -0.453 0.000 1.050 197 K CA 0.974 57.142 56.287 -0.198 0.000 0.935 197 K CB -0.925 31.424 32.500 -0.253 0.000 0.715 197 K HN 0.153 nan 8.250 nan 0.000 0.439 198 V N 1.702 121.097 119.914 -0.865 0.000 2.287 198 V HA -0.262 3.852 4.120 -0.010 0.000 0.248 198 V C 2.498 178.292 176.094 -0.500 0.000 1.053 198 V CA 1.744 63.364 62.300 -1.133 0.000 1.027 198 V CB -0.506 30.726 31.823 -0.986 0.000 0.646 198 V HN 0.307 nan 8.190 nan 0.000 0.447 199 R N -0.076 120.248 120.500 -0.294 0.000 2.096 199 R HA -0.219 4.115 4.340 -0.010 0.000 0.240 199 R C 2.317 178.579 176.300 -0.062 0.000 1.139 199 R CA 1.972 57.997 56.100 -0.124 0.000 0.952 199 R CB -0.422 29.860 30.300 -0.030 0.000 0.854 199 R HN 0.624 nan 8.270 nan 0.000 0.436 200 E N 0.337 120.511 120.200 -0.043 0.000 2.209 200 E HA -0.165 4.180 4.350 -0.010 0.000 0.196 200 E C 2.009 178.628 176.600 0.032 0.000 0.993 200 E CA 1.482 57.889 56.400 0.012 0.000 0.819 200 E CB -0.033 29.688 29.700 0.036 0.000 0.745 200 E HN 0.364 nan 8.360 nan 0.000 0.477 201 S N -0.725 114.986 115.700 0.019 0.000 2.447 201 S HA -0.022 4.443 4.470 -0.010 0.000 0.233 201 S C 1.773 176.431 174.600 0.096 0.000 1.006 201 S CA 0.857 59.123 58.200 0.110 0.000 0.957 201 S CB 0.066 63.412 63.200 0.242 0.000 0.773 201 S HN 0.404 nan 8.310 nan 0.000 0.507 202 G N 0.241 109.078 108.800 0.063 0.000 2.176 202 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.253 202 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.253 202 G C 0.987 175.978 174.900 0.151 0.000 0.979 202 G CA 0.502 45.670 45.100 0.112 0.000 0.641 202 G HN 0.617 nan 8.290 nan 0.000 0.530 203 S N -0.144 115.592 115.700 0.060 0.000 2.442 203 S HA 0.094 4.558 4.470 -0.010 0.000 0.236 203 S C 1.931 176.561 174.600 0.050 0.000 1.007 203 S CA 1.196 59.406 58.200 0.018 0.000 0.965 203 S CB -0.119 63.094 63.200 0.022 0.000 0.773 203 S HN 0.528 nan 8.310 nan 0.000 0.504 204 L N 1.112 122.353 121.223 0.029 0.000 2.628 204 L HA 0.231 4.565 4.340 -0.010 0.000 0.229 204 L C 0.996 177.865 176.870 -0.002 0.000 1.137 204 L CA -0.266 54.571 54.840 -0.005 0.000 0.909 204 L CB -0.145 41.889 42.059 -0.042 0.000 1.137 204 L HN 0.134 nan 8.230 nan 0.000 0.470 205 S N 1.605 117.346 115.700 0.068 0.000 2.568 205 S HA 0.118 4.582 4.470 -0.010 0.000 0.282 205 S C -1.010 173.564 174.600 -0.043 0.000 1.338 205 S CA -1.032 57.169 58.200 0.001 0.000 1.045 205 S CB 0.762 63.947 63.200 -0.025 0.000 0.873 205 S HN 0.069 nan 8.310 nan 0.000 0.516 206 P HA -0.037 nan 4.420 nan 0.000 0.234 206 P C 0.698 177.925 177.300 -0.121 0.000 1.167 206 P CA 0.638 63.683 63.100 -0.092 0.000 0.763 206 P CB 0.089 31.738 31.700 -0.085 0.000 0.835 207 E N -0.293 119.787 120.200 -0.200 0.000 2.204 207 E HA -0.131 4.213 4.350 -0.010 0.000 0.195 207 E C 0.345 176.760 176.600 -0.308 0.000 0.990 207 E CA 0.947 57.172 56.400 -0.293 0.000 0.821 207 E CB -0.434 28.998 29.700 -0.446 0.000 0.750 207 E HN 0.609 nan 8.360 nan 0.000 0.477 208 H N -0.882 118.156 119.070 -0.053 0.000 2.615 208 H HA 0.446 4.996 4.556 -0.010 0.000 0.346 208 H C 0.642 175.928 175.328 -0.070 0.000 1.200 208 H CA -0.486 55.526 56.048 -0.059 0.000 1.264 208 H CB 1.185 30.919 29.762 -0.046 0.000 1.699 208 H HN 0.018 nan 8.280 nan 0.000 0.567 209 G N 0.669 109.510 108.800 0.068 0.000 2.699 209 G HA2 0.148 4.103 3.960 -0.010 0.000 0.246 209 G HA3 0.148 4.103 3.960 -0.010 0.000 0.246 209 G C -2.314 172.579 174.900 -0.012 0.000 1.219 209 G CA -0.986 44.110 45.100 -0.008 0.000 0.866 209 G HN 0.388 nan 8.290 nan 0.000 0.572 210 P HA 0.094 nan 4.420 nan 0.000 0.268 210 P C 0.351 177.635 177.300 -0.027 0.000 1.205 210 P CA -0.329 62.736 63.100 -0.058 0.000 0.771 210 P CB 0.937 32.599 31.700 -0.064 0.000 0.858 211 V N 4.483 124.399 119.914 0.003 0.000 2.763 211 V HA 0.002 4.116 4.120 -0.010 0.000 0.306 211 V C -0.118 176.006 176.094 0.050 0.000 1.059 211 V CA 0.046 62.372 62.300 0.044 0.000 1.138 211 V CB 0.688 32.573 31.823 0.104 0.000 0.940 211 V HN 0.195 nan 8.190 nan 0.000 0.489 212 V N 7.344 127.266 119.914 0.014 0.000 2.432 212 V HA 0.386 4.500 4.120 -0.010 0.000 0.275 212 V C 0.013 176.137 176.094 0.051 0.000 1.043 212 V CA -0.272 62.022 62.300 -0.011 0.000 0.925 212 V CB 1.334 33.060 31.823 -0.161 0.000 0.985 212 V HN 0.687 nan 8.190 nan 0.000 0.466 213 V N 5.554 125.499 119.914 0.051 0.000 2.555 213 V HA 0.653 4.767 4.120 -0.010 0.000 0.302 213 V C -0.486 175.646 176.094 0.063 0.000 1.038 213 V CA -0.582 61.709 62.300 -0.016 0.000 0.887 213 V CB 1.743 33.543 31.823 -0.038 0.000 0.991 213 V HN 1.180 nan 8.190 nan 0.000 0.434 214 H N 2.149 121.194 119.070 -0.042 0.000 3.016 214 H HA 0.853 5.404 4.556 -0.009 0.000 0.362 214 H C -0.264 175.034 175.328 -0.051 0.000 1.233 214 H CA -0.272 55.756 56.048 -0.032 0.000 1.124 214 H CB 1.537 31.291 29.762 -0.013 0.000 1.850 214 H HN 0.792 nan 8.280 nan 0.000 0.549 215 C N -0.302 119.016 119.300 0.030 0.000 4.405 215 C HA 0.622 5.076 4.460 -0.010 0.000 0.246 215 C C 1.854 176.945 174.990 0.168 0.000 4.244 215 C CA 0.216 59.222 59.018 -0.019 0.000 1.736 215 C CB 0.895 28.541 27.740 -0.156 0.000 5.064 215 C HN 0.822 nan 8.230 nan 0.000 0.503 216 S N 0.139 115.895 115.700 0.093 0.000 2.387 216 S HA 0.216 4.680 4.470 -0.010 0.000 0.221 216 S C 1.776 176.534 174.600 0.264 0.000 1.041 216 S CA 1.385 59.696 58.200 0.184 0.000 0.959 216 S CB -0.575 62.746 63.200 0.202 0.000 0.843 216 S HN 1.091 nan 8.310 nan 0.000 0.488 217 A N -0.467 122.459 122.820 0.176 0.000 2.220 217 A HA 0.543 4.857 4.320 -0.010 0.000 0.211 217 A C 1.455 179.094 177.584 0.092 0.000 1.176 217 A CA 0.778 52.930 52.037 0.192 0.000 0.834 217 A CB -0.577 18.398 19.000 -0.042 0.000 0.868 217 A HN 1.260 nan 8.150 nan 0.000 0.488 218 G N 0.094 108.926 108.800 0.054 0.000 2.198 218 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.257 218 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.257 218 G C 0.604 175.506 174.900 0.004 0.000 1.042 218 G CA 0.824 45.945 45.100 0.035 0.000 0.791 218 G HN 1.386 nan 8.290 nan 0.000 0.502 219 I N -5.260 115.300 120.570 -0.018 0.000 4.922 219 I HA 0.471 4.635 4.170 -0.010 0.000 0.331 219 I C 1.625 177.730 176.117 -0.020 0.000 1.260 219 I CA 0.792 62.085 61.300 -0.011 0.000 1.366 219 I CB -0.095 37.900 38.000 -0.009 0.000 1.386 219 I HN 0.083 nan 8.210 nan 0.000 0.483 220 G N 1.712 110.470 108.800 -0.070 0.000 2.695 220 G HA2 0.116 4.070 3.960 -0.010 0.000 0.219 220 G HA3 0.116 4.070 3.960 -0.010 0.000 0.219 220 G C 1.549 176.357 174.900 -0.152 0.000 1.295 220 G CA 0.168 45.211 45.100 -0.095 0.000 0.882 220 G HN 0.121 nan 8.290 nan 0.000 0.570 221 R N 0.541 120.841 120.500 -0.333 0.000 2.115 221 R HA 0.044 4.378 4.340 -0.010 0.000 0.230 221 R C 2.894 179.094 176.300 -0.167 0.000 1.111 221 R CA 1.237 57.022 56.100 -0.525 0.000 0.976 221 R CB -0.271 29.468 30.300 -0.936 0.000 0.870 221 R HN 0.266 nan 8.270 nan 0.000 0.445 222 S N 0.055 115.686 115.700 -0.116 0.000 2.382 222 S HA -0.088 4.376 4.470 -0.010 0.000 0.228 222 S C 1.984 176.618 174.600 0.057 0.000 1.027 222 S CA 1.269 59.461 58.200 -0.013 0.000 0.991 222 S CB -0.278 62.904 63.200 -0.030 0.000 0.823 222 S HN 0.619 nan 8.310 nan 0.000 0.469 223 G N 1.065 109.881 108.800 0.027 0.000 2.418 223 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.217 223 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.217 223 G C 1.468 176.422 174.900 0.091 0.000 1.158 223 G CA 1.516 46.644 45.100 0.046 0.000 0.771 223 G HN 0.478 nan 8.290 nan 0.000 0.545 224 T N 0.494 115.134 114.554 0.142 0.000 2.777 224 T HA -0.062 4.282 4.350 -0.010 0.000 0.266 224 T C 1.905 176.823 174.700 0.363 0.000 1.040 224 T CA 0.979 63.220 62.100 0.234 0.000 1.141 224 T CB -0.263 68.766 68.868 0.269 0.000 0.868 224 T HN 0.225 nan 8.240 nan 0.000 0.444 225 F N 1.538 121.670 119.950 0.305 0.000 2.046 225 F HA -0.199 4.324 4.527 -0.008 0.000 0.297 225 F C 2.504 178.253 175.800 -0.086 0.000 1.123 225 F CA 1.113 59.227 58.000 0.190 0.000 1.199 225 F CB -0.709 38.337 39.000 0.077 0.000 0.972 225 F HN 0.163 nan 8.300 nan 0.000 0.474 226 C N 0.040 119.294 119.300 -0.077 0.000 2.425 226 C HA -0.123 4.331 4.460 -0.010 0.000 0.277 226 C C 2.647 177.441 174.990 -0.327 0.000 1.280 226 C CA 0.779 59.457 59.018 -0.567 0.000 1.744 226 C CB -1.496 25.776 27.740 -0.780 0.000 1.989 226 C HN 0.638 nan 8.230 nan 0.000 0.491 227 L N 1.875 123.025 121.223 -0.122 0.000 2.056 227 L HA -0.007 4.327 4.340 -0.010 0.000 0.207 227 L C 2.537 179.364 176.870 -0.073 0.000 1.078 227 L CA 2.327 57.139 54.840 -0.047 0.000 0.749 227 L CB -0.873 41.203 42.059 0.029 0.000 0.901 227 L HN 0.250 nan 8.230 nan 0.000 0.433 228 A N -0.870 121.894 122.820 -0.092 0.000 1.897 228 A HA -0.229 4.085 4.320 -0.010 0.000 0.215 228 A C 2.077 179.538 177.584 -0.205 0.000 1.181 228 A CA 1.620 53.578 52.037 -0.131 0.000 0.620 228 A CB -0.967 17.980 19.000 -0.089 0.000 0.821 228 A HN 0.557 nan 8.150 nan 0.000 0.443 229 D N -0.901 119.312 120.400 -0.312 0.000 2.097 229 D HA -0.123 4.511 4.640 -0.010 0.000 0.195 229 D C 1.921 178.172 176.300 -0.081 0.000 0.989 229 D CA 2.092 55.923 54.000 -0.280 0.000 0.827 229 D CB -0.188 40.406 40.800 -0.344 0.000 0.966 229 D HN 0.332 nan 8.370 nan 0.000 0.456 230 T N -0.951 113.599 114.554 -0.007 0.000 2.777 230 T HA -0.147 4.197 4.350 -0.010 0.000 0.266 230 T C 2.211 176.917 174.700 0.011 0.000 1.040 230 T CA 1.221 63.357 62.100 0.061 0.000 1.141 230 T CB -0.646 68.286 68.868 0.106 0.000 0.868 230 T HN 0.299 nan 8.240 nan 0.000 0.444 231 C N 1.058 120.345 119.300 -0.021 0.000 2.413 231 C HA 0.018 4.472 4.460 -0.010 0.000 0.277 231 C C 2.680 177.656 174.990 -0.024 0.000 1.265 231 C CA 0.472 59.474 59.018 -0.026 0.000 1.752 231 C CB -1.406 26.299 27.740 -0.058 0.000 1.998 231 C HN 0.517 nan 8.230 nan 0.000 0.489 232 L N 0.017 121.214 121.223 -0.043 0.000 2.093 232 L HA -0.115 4.219 4.340 -0.010 0.000 0.208 232 L C 2.523 179.395 176.870 0.003 0.000 1.085 232 L CA 1.142 55.969 54.840 -0.022 0.000 0.755 232 L CB -0.559 41.479 42.059 -0.036 0.000 0.904 232 L HN 0.378 nan 8.230 nan 0.000 0.435 233 L N -0.453 120.768 121.223 -0.003 0.000 2.012 233 L HA -0.251 4.083 4.340 -0.010 0.000 0.210 233 L C 2.496 179.372 176.870 0.011 0.000 1.073 233 L CA 1.368 56.211 54.840 0.005 0.000 0.748 233 L CB -0.510 41.549 42.059 -0.000 0.000 0.891 233 L HN 0.269 nan 8.230 nan 0.000 0.431 234 L N -0.408 120.823 121.223 0.014 0.000 2.093 234 L HA -0.196 4.139 4.340 -0.010 0.000 0.208 234 L C 2.703 179.588 176.870 0.024 0.000 1.085 234 L CA 1.137 55.989 54.840 0.020 0.000 0.755 234 L CB -0.446 41.627 42.059 0.024 0.000 0.904 234 L HN 0.428 nan 8.230 nan 0.000 0.435 235 M N -2.012 117.603 119.600 0.026 0.000 2.476 235 M HA -0.080 4.394 4.480 -0.010 0.000 0.262 235 M C 1.338 177.658 176.300 0.033 0.000 1.079 235 M CA 1.684 57.007 55.300 0.039 0.000 1.104 235 M CB -0.615 32.017 32.600 0.053 0.000 1.409 235 M HN 0.044 nan 8.290 nan 0.000 0.467 236 D N 1.212 121.627 120.400 0.025 0.000 2.183 236 D HA -0.021 4.613 4.640 -0.010 0.000 0.205 236 D C 1.800 178.108 176.300 0.014 0.000 0.962 236 D CA 1.146 55.158 54.000 0.020 0.000 0.849 236 D CB 0.309 41.121 40.800 0.021 0.000 0.978 236 D HN 0.418 nan 8.370 nan 0.000 0.488 237 K N -0.326 120.082 120.400 0.013 0.000 2.098 237 K HA 0.121 4.435 4.320 -0.010 0.000 0.203 237 K C 0.854 177.461 176.600 0.011 0.000 1.051 237 K CA 0.134 56.426 56.287 0.009 0.000 0.957 237 K CB 0.137 32.640 32.500 0.006 0.000 0.738 237 K HN -0.066 nan 8.250 nan 0.000 0.447 238 R N 2.188 122.698 120.500 0.016 0.000 2.640 238 R HA -0.047 4.287 4.340 -0.010 0.000 0.270 238 R C 1.388 177.698 176.300 0.016 0.000 1.024 238 R CA 0.248 56.358 56.100 0.017 0.000 1.085 238 R CB 0.477 30.790 30.300 0.022 0.000 0.963 238 R HN 0.132 nan 8.270 nan 0.000 0.426 239 K N 1.758 122.166 120.400 0.013 0.000 2.113 239 K HA -0.219 4.095 4.320 -0.010 0.000 0.208 239 K C -0.147 176.461 176.600 0.012 0.000 1.047 239 K CA 1.989 58.283 56.287 0.011 0.000 0.928 239 K CB 0.103 32.608 32.500 0.008 0.000 0.716 239 K HN 0.579 nan 8.250 nan 0.000 0.446 240 D N -0.677 119.731 120.400 0.014 0.000 2.421 240 D HA 0.229 4.863 4.640 -0.010 0.000 0.254 240 D C -2.217 174.096 176.300 0.023 0.000 1.238 240 D CA -2.199 51.809 54.000 0.014 0.000 0.919 240 D CB 2.036 42.840 40.800 0.006 0.000 1.152 240 D HN -0.147 nan 8.370 nan 0.000 0.552 241 P HA -0.106 nan 4.420 nan 0.000 0.222 241 P C 1.132 178.484 177.300 0.086 0.000 1.147 241 P CA 0.763 63.905 63.100 0.069 0.000 0.790 241 P CB 0.124 31.880 31.700 0.093 0.000 0.780 242 S N -0.890 114.824 115.700 0.023 0.000 2.515 242 S HA -0.086 4.378 4.470 -0.010 0.000 0.231 242 S C 1.835 176.413 174.600 -0.036 0.000 0.987 242 S CA 1.022 59.173 58.200 -0.081 0.000 0.936 242 S CB -1.360 61.736 63.200 -0.174 0.000 0.766 242 S HN 0.258 nan 8.310 nan 0.000 0.528 243 S N 0.583 116.283 115.700 0.001 0.000 2.561 243 S HA 0.176 4.640 4.470 -0.010 0.000 0.225 243 S C 0.489 175.103 174.600 0.025 0.000 0.977 243 S CA -0.322 57.883 58.200 0.009 0.000 0.926 243 S CB -0.582 62.626 63.200 0.012 0.000 0.769 243 S HN 0.288 nan 8.310 nan 0.000 0.533 244 V N 3.159 123.095 119.914 0.037 0.000 2.508 244 V HA 0.282 4.396 4.120 -0.010 0.000 0.281 244 V C -0.082 176.032 176.094 0.033 0.000 1.041 244 V CA -0.271 62.052 62.300 0.037 0.000 1.016 244 V CB 0.961 32.809 31.823 0.042 0.000 0.984 244 V HN 0.391 nan 8.190 nan 0.000 0.478 245 D N 4.721 125.139 120.400 0.031 0.000 2.453 245 D HA 0.328 4.962 4.640 -0.010 0.000 0.238 245 D C 0.929 177.241 176.300 0.021 0.000 1.088 245 D CA -0.403 53.619 54.000 0.038 0.000 0.854 245 D CB 1.320 42.153 40.800 0.056 0.000 1.076 245 D HN 0.402 nan 8.370 nan 0.000 0.533 246 I N 3.066 123.603 120.570 -0.055 0.000 2.286 246 I HA -0.227 3.937 4.170 -0.010 0.000 0.248 246 I C 2.389 178.534 176.117 0.046 0.000 1.115 246 I CA 0.786 62.015 61.300 -0.118 0.000 1.392 246 I CB -0.003 37.687 38.000 -0.518 0.000 1.065 246 I HN 0.381 nan 8.210 nan 0.000 0.418 247 K N 1.814 122.302 120.400 0.148 0.000 2.057 247 K HA -0.187 4.128 4.320 -0.010 0.000 0.206 247 K C 2.065 178.747 176.600 0.138 0.000 1.050 247 K CA 1.382 57.789 56.287 0.200 0.000 0.935 247 K CB 0.056 32.690 32.500 0.224 0.000 0.715 247 K HN 0.221 nan 8.250 nan 0.000 0.439 248 K N 0.308 120.773 120.400 0.107 0.000 2.057 248 K HA -0.093 4.221 4.320 -0.010 0.000 0.207 248 K C 2.046 178.706 176.600 0.100 0.000 1.049 248 K CA 1.423 57.766 56.287 0.093 0.000 0.931 248 K CB -0.050 32.495 32.500 0.075 0.000 0.714 248 K HN -0.012 nan 8.250 nan 0.000 0.440 249 V N 1.741 121.709 119.914 0.089 0.000 2.295 249 V HA -0.233 3.881 4.120 -0.010 0.000 0.246 249 V C 2.203 178.370 176.094 0.122 0.000 1.049 249 V CA 1.465 63.822 62.300 0.095 0.000 1.024 249 V CB -0.419 31.441 31.823 0.061 0.000 0.648 249 V HN 0.256 nan 8.190 nan 0.000 0.447 250 L N -0.345 120.952 121.223 0.124 0.000 2.083 250 L HA -0.135 4.199 4.340 -0.010 0.000 0.209 250 L C 2.158 179.126 176.870 0.163 0.000 1.083 250 L CA 1.805 56.734 54.840 0.149 0.000 0.752 250 L CB -0.532 41.631 42.059 0.174 0.000 0.899 250 L HN 0.207 nan 8.230 nan 0.000 0.433 251 L N -0.664 120.646 121.223 0.146 0.000 2.083 251 L HA -0.190 4.144 4.340 -0.010 0.000 0.209 251 L C 2.566 179.532 176.870 0.160 0.000 1.083 251 L CA 1.346 56.267 54.840 0.134 0.000 0.752 251 L CB -0.516 41.604 42.059 0.102 0.000 0.899 251 L HN 0.351 nan 8.230 nan 0.000 0.433 252 E N 0.673 120.978 120.200 0.174 0.000 2.031 252 E HA -0.239 4.105 4.350 -0.010 0.000 0.193 252 E C 2.228 179.046 176.600 0.363 0.000 0.994 252 E CA 1.646 58.185 56.400 0.232 0.000 0.800 252 E CB -0.189 29.641 29.700 0.216 0.000 0.752 252 E HN 0.300 nan 8.360 nan 0.000 0.447 253 M N -0.214 119.584 119.600 0.331 0.000 2.106 253 M HA -0.167 4.307 4.480 -0.010 0.000 0.259 253 M C 2.259 178.819 176.300 0.432 0.000 1.068 253 M CA 1.661 57.200 55.300 0.397 0.000 1.100 253 M CB -0.318 32.418 32.600 0.226 0.000 1.351 253 M HN 0.004 nan 8.290 nan 0.000 0.404 254 R N 0.304 120.992 120.500 0.312 0.000 2.339 254 R HA -0.036 4.298 4.340 -0.010 0.000 0.199 254 R C 1.683 178.224 176.300 0.402 0.000 1.018 254 R CA 0.551 56.839 56.100 0.313 0.000 1.036 254 R CB -0.087 30.347 30.300 0.224 0.000 0.899 254 R HN 0.417 nan 8.270 nan 0.000 0.473 255 K N -0.559 120.024 120.400 0.305 0.000 2.365 255 K HA -0.061 4.253 4.320 -0.010 0.000 0.199 255 K C 0.839 177.583 176.600 0.239 0.000 1.045 255 K CA 1.024 57.438 56.287 0.211 0.000 0.962 255 K CB 0.188 32.578 32.500 -0.183 0.000 0.759 255 K HN 0.142 nan 8.250 nan 0.000 0.469 256 F N -0.146 120.111 119.950 0.511 0.000 2.622 256 F HA 0.215 4.736 4.527 -0.010 0.000 0.288 256 F C 0.763 176.716 175.800 0.255 0.000 1.120 256 F CA -0.321 57.905 58.000 0.377 0.000 1.423 256 F CB 0.582 39.711 39.000 0.215 0.000 1.127 256 F HN -0.216 nan 8.300 nan 0.000 0.588 257 R N 1.040 121.731 120.500 0.319 0.000 2.561 257 R HA 0.405 4.739 4.340 -0.010 0.000 0.266 257 R C -0.913 175.323 176.300 -0.108 0.000 1.091 257 R CA -0.733 55.295 56.100 -0.119 0.000 0.927 257 R CB 1.429 31.716 30.300 -0.021 0.000 1.240 257 R HN 0.101 nan 8.270 nan 0.000 0.449 258 M N 1.984 121.338 119.600 -0.409 0.000 2.240 258 M HA 0.439 4.913 4.480 -0.010 0.000 0.333 258 M C 0.869 177.168 176.300 -0.002 0.000 1.110 258 M CA 1.133 56.385 55.300 -0.080 0.000 1.173 258 M CB 0.861 33.393 32.600 -0.113 0.000 1.458 258 M HN 0.834 nan 8.290 nan 0.000 0.458 259 G N 1.535 110.375 108.800 0.067 0.000 2.179 259 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.260 259 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.260 259 G C -0.029 174.925 174.900 0.091 0.000 0.977 259 G CA 0.071 45.212 45.100 0.068 0.000 0.641 259 G HN 0.765 nan 8.290 nan 0.000 0.533 260 L N 1.451 122.732 121.223 0.097 0.000 2.559 260 L HA 0.292 4.626 4.340 -0.010 0.000 0.274 260 L C 0.986 177.948 176.870 0.154 0.000 1.205 260 L CA -0.062 54.839 54.840 0.102 0.000 0.907 260 L CB 0.031 42.156 42.059 0.110 0.000 1.153 260 L HN 0.303 nan 8.230 nan 0.000 0.490 261 I N 2.897 123.544 120.570 0.128 0.000 8.102 261 I HA -0.241 3.923 4.170 -0.010 0.000 0.126 261 I C 0.720 176.956 176.117 0.198 0.000 1.850 261 I CA 0.487 61.877 61.300 0.150 0.000 2.038 261 I CB -0.885 37.250 38.000 0.225 0.000 3.769 261 I HN 0.894 nan 8.210 nan 0.000 0.169 262 Q N 2.409 122.249 119.800 0.067 0.000 2.384 262 Q HA 0.135 4.469 4.340 -0.010 0.000 0.207 262 Q C 0.773 176.762 176.000 -0.018 0.000 0.904 262 Q CA 1.200 57.052 55.803 0.082 0.000 0.933 262 Q CB 0.883 29.620 28.738 -0.002 0.000 1.077 262 Q HN 0.881 nan 8.270 nan 0.000 0.522 263 T N -5.342 109.018 114.554 -0.323 0.000 2.868 263 T HA 0.580 4.924 4.350 -0.010 0.000 0.306 263 T C 0.498 174.688 174.700 -0.851 0.000 1.224 263 T CA -0.312 61.480 62.100 -0.514 0.000 1.012 263 T CB 1.475 70.221 68.868 -0.204 0.000 1.221 263 T HN -0.082 nan 8.240 nan 0.000 0.499 264 A N 0.889 123.281 122.820 -0.713 0.000 1.978 264 A HA -0.035 4.280 4.320 -0.010 0.000 0.220 264 A C 1.847 179.263 177.584 -0.281 0.000 1.170 264 A CA 1.855 53.650 52.037 -0.402 0.000 0.636 264 A CB -0.974 17.992 19.000 -0.057 0.000 0.810 264 A HN 0.885 nan 8.150 nan 0.000 0.448 265 D N -0.486 119.775 120.400 -0.232 0.000 2.144 265 D HA -0.126 4.508 4.640 -0.010 0.000 0.200 265 D C 2.155 178.361 176.300 -0.156 0.000 0.978 265 D CA 1.226 55.105 54.000 -0.202 0.000 0.833 265 D CB -0.366 40.361 40.800 -0.122 0.000 0.961 265 D HN 0.604 nan 8.370 nan 0.000 0.470 266 Q N -0.135 119.592 119.800 -0.121 0.000 2.170 266 Q HA -0.133 4.201 4.340 -0.010 0.000 0.203 266 Q C 2.189 178.205 176.000 0.026 0.000 0.976 266 Q CA 0.602 56.405 55.803 -0.000 0.000 0.858 266 Q CB -0.030 28.701 28.738 -0.010 0.000 0.907 266 Q HN 0.197 nan 8.270 nan 0.000 0.433 267 L N 0.674 121.848 121.223 -0.081 0.000 2.044 267 L HA -0.135 4.199 4.340 -0.010 0.000 0.205 267 L C 2.400 179.221 176.870 -0.082 0.000 1.075 267 L CA 1.640 56.517 54.840 0.062 0.000 0.747 267 L CB -0.368 41.783 42.059 0.154 0.000 0.903 267 L HN 0.010 nan 8.230 nan 0.000 0.435 268 R N -1.280 118.867 120.500 -0.589 0.000 2.103 268 R HA -0.270 4.064 4.340 -0.010 0.000 0.242 268 R C 2.359 178.503 176.300 -0.261 0.000 1.142 268 R CA 2.187 57.611 56.100 -1.125 0.000 0.960 268 R CB -0.656 28.672 30.300 -1.619 0.000 0.858 268 R HN 0.443 nan 8.270 nan 0.000 0.439 269 F N 1.215 121.016 119.950 -0.247 0.000 2.134 269 F HA -0.167 4.356 4.527 -0.006 0.000 0.299 269 F C 2.204 177.967 175.800 -0.062 0.000 1.097 269 F CA 1.888 59.794 58.000 -0.158 0.000 1.264 269 F CB -0.342 38.532 39.000 -0.209 0.000 1.001 269 F HN -0.017 nan 8.300 nan 0.000 0.479 270 S N -0.355 115.347 115.700 0.002 0.000 2.359 270 S HA -0.249 4.215 4.470 -0.010 0.000 0.224 270 S C 1.841 176.424 174.600 -0.029 0.000 1.035 270 S CA 1.665 59.847 58.200 -0.030 0.000 1.018 270 S CB -0.973 62.298 63.200 0.119 0.000 0.876 270 S HN 0.530 nan 8.310 nan 0.000 0.448 271 Y N 1.386 121.673 120.300 -0.022 0.000 2.114 271 Y HA -0.154 4.388 4.550 -0.012 0.000 0.282 271 Y C 2.415 178.259 175.900 -0.092 0.000 1.165 271 Y CA 1.232 59.394 58.100 0.103 0.000 1.148 271 Y CB -0.292 38.452 38.460 0.473 0.000 0.972 271 Y HN 0.182 nan 8.280 nan 0.000 0.504 272 L N -0.630 120.563 121.223 -0.051 0.000 2.083 272 L HA -0.229 4.105 4.340 -0.010 0.000 0.209 272 L C 2.472 179.112 176.870 -0.383 0.000 1.083 272 L CA 1.426 56.049 54.840 -0.362 0.000 0.752 272 L CB -0.517 41.340 42.059 -0.337 0.000 0.899 272 L HN 0.298 nan 8.230 nan 0.000 0.433 273 A N -0.860 121.660 122.820 -0.500 0.000 1.930 273 A HA -0.134 4.180 4.320 -0.010 0.000 0.217 273 A C 2.143 179.581 177.584 -0.245 0.000 1.175 273 A CA 1.644 53.428 52.037 -0.421 0.000 0.627 273 A CB -0.664 18.030 19.000 -0.509 0.000 0.815 273 A HN 0.323 nan 8.150 nan 0.000 0.443 274 V N 0.197 119.987 119.914 -0.207 0.000 2.379 274 V HA -0.221 3.893 4.120 -0.010 0.000 0.245 274 V C 2.391 178.388 176.094 -0.163 0.000 1.044 274 V CA 1.808 64.012 62.300 -0.161 0.000 1.036 274 V CB -0.668 31.065 31.823 -0.150 0.000 0.664 274 V HN 0.563 nan 8.190 nan 0.000 0.453 275 I N 0.067 120.526 120.570 -0.186 0.000 2.179 275 I HA -0.235 3.929 4.170 -0.010 0.000 0.242 275 I C 2.610 178.619 176.117 -0.181 0.000 1.088 275 I CA 1.677 62.843 61.300 -0.224 0.000 1.357 275 I CB -0.305 37.556 38.000 -0.231 0.000 1.051 275 I HN 0.309 nan 8.210 nan 0.000 0.409 276 E N 1.193 121.298 120.200 -0.158 0.000 2.107 276 E HA -0.107 4.237 4.350 -0.010 0.000 0.191 276 E C 2.148 178.756 176.600 0.014 0.000 0.982 276 E CA 1.291 57.642 56.400 -0.081 0.000 0.809 276 E CB -0.419 29.221 29.700 -0.101 0.000 0.756 276 E HN 0.401 nan 8.360 nan 0.000 0.459 277 G N 0.116 108.914 108.800 -0.003 0.000 2.422 277 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.218 277 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.218 277 G C 1.656 176.669 174.900 0.188 0.000 1.140 277 G CA 0.839 46.019 45.100 0.134 0.000 0.775 277 G HN 0.405 nan 8.290 nan 0.000 0.545 278 A N 1.240 124.081 122.820 0.034 0.000 1.902 278 A HA -0.022 4.292 4.320 -0.010 0.000 0.217 278 A C 2.297 179.895 177.584 0.023 0.000 1.181 278 A CA 2.006 54.043 52.037 -0.000 0.000 0.623 278 A CB -0.365 18.554 19.000 -0.136 0.000 0.818 278 A HN 0.379 nan 8.150 nan 0.000 0.443 279 K N -1.546 118.864 120.400 0.017 0.000 2.103 279 K HA -0.116 4.198 4.320 -0.010 0.000 0.207 279 K C 1.631 178.252 176.600 0.034 0.000 1.048 279 K CA 1.633 57.929 56.287 0.015 0.000 0.930 279 K CB -0.325 32.187 32.500 0.020 0.000 0.716 279 K HN 0.497 nan 8.250 nan 0.000 0.444 280 F N 0.853 120.787 119.950 -0.026 0.000 2.367 280 F HA 0.018 4.542 4.527 -0.005 0.000 0.298 280 F C 1.176 176.902 175.800 -0.124 0.000 1.094 280 F CA 0.593 58.550 58.000 -0.071 0.000 1.409 280 F CB 0.374 39.362 39.000 -0.020 0.000 1.064 280 F HN -0.098 nan 8.300 nan 0.000 0.528 281 I N 1.623 122.273 120.570 0.133 0.000 3.699 281 I HA -0.020 4.144 4.170 -0.010 0.000 0.306 281 I C 0.271 176.369 176.117 -0.030 0.000 1.320 281 I CA 0.358 61.690 61.300 0.053 0.000 1.220 281 I CB -1.398 36.663 38.000 0.101 0.000 1.075 281 I HN 0.087 nan 8.210 nan 0.000 0.437 282 M N 0.000 119.542 119.600 -0.096 0.000 2.572 282 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 282 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 282 M CB 0.000 32.534 32.600 -0.109 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411