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 3e5u_1_D DATA FIRST_RESID 9 DATA SEQUENCE DFCGAIIPDN FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE DATA SEQUENCE GKIKLDIIFE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS DATA SEQUENCE EKSLRTVFRT DEDMIFEIFK NYLTKVAYYA RQVAEMNTYN PTIRILRLFY DATA SEQUENCE ELCSSQGKRV GDTYEITMPL SQKSIGEITG VHHVTVSRVL ASLKRENILD DATA SEQUENCE KKKNKIIVYN LGELKHLSEQ 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.456 176.300 0.260 0.000 2.045 9 D CA 0.000 54.147 54.000 0.244 0.000 0.868 9 D CB 0.000 40.890 40.800 0.150 0.000 0.688 10 F N 2.144 122.224 119.950 0.217 0.000 2.445 10 F HA 0.304 4.827 4.527 -0.006 0.000 0.359 10 F C 0.494 176.429 175.800 0.224 0.000 1.101 10 F CA -0.408 57.692 58.000 0.167 0.000 1.177 10 F CB 0.551 39.627 39.000 0.127 0.000 1.110 10 F HN -0.012 nan 8.300 nan 0.000 0.522 11 C N 5.791 124.689 119.300 -0.671 0.000 2.422 11 C HA 0.465 4.921 4.460 -0.006 0.000 0.301 11 C C 1.016 175.641 174.990 -0.609 0.000 1.444 11 C CA -0.645 58.101 59.018 -0.454 0.000 1.771 11 C CB -1.452 26.096 27.740 -0.321 0.000 2.834 11 C HN 0.987 nan 8.230 nan 0.000 0.545 12 G N 0.674 108.818 108.800 -1.094 0.000 2.389 12 G HA2 0.678 4.635 3.960 -0.006 0.000 0.317 12 G HA3 0.678 4.635 3.960 -0.006 0.000 0.317 12 G C -0.692 174.237 174.900 0.048 0.000 1.137 12 G CA -0.020 44.837 45.100 -0.405 0.000 0.870 12 G HN 0.664 nan 8.290 nan 0.000 0.496 13 A N 1.552 124.478 122.820 0.176 0.000 2.449 13 A HA 0.651 4.967 4.320 -0.006 0.000 0.302 13 A C 0.327 178.073 177.584 0.270 0.000 1.048 13 A CA -0.551 51.624 52.037 0.230 0.000 0.708 13 A CB 1.250 20.434 19.000 0.305 0.000 1.274 13 A HN 0.442 nan 8.150 nan 0.000 0.410 14 I N 1.283 121.951 120.570 0.163 0.000 2.927 14 I HA 0.143 4.309 4.170 -0.006 0.000 0.268 14 I C 0.735 176.958 176.117 0.176 0.000 1.153 14 I CA 1.237 62.634 61.300 0.161 0.000 1.459 14 I CB -0.687 37.355 38.000 0.069 0.000 1.149 14 I HN 0.709 nan 8.210 nan 0.000 0.443 15 I N -0.996 119.563 120.570 -0.018 0.000 2.785 15 I HA 0.440 4.606 4.170 -0.006 0.000 0.302 15 I C -2.598 173.161 176.117 -0.597 0.000 1.069 15 I CA -2.167 59.032 61.300 -0.169 0.000 1.045 15 I CB 2.268 40.195 38.000 -0.121 0.000 1.236 15 I HN -0.213 nan 8.210 nan 0.000 0.429 16 P HA 0.286 nan 4.420 nan 0.000 0.225 16 P C -1.440 175.385 177.300 -0.791 0.000 1.830 16 P CA 0.457 62.853 63.100 -1.173 0.000 1.051 16 P CB -0.272 31.036 31.700 -0.653 0.000 1.929 17 D N 1.577 121.472 120.400 -0.842 0.000 2.990 17 D HA 0.200 4.836 4.640 -0.006 0.000 0.227 17 D C -0.178 175.833 176.300 -0.482 0.000 1.249 17 D CA -0.295 53.445 54.000 -0.434 0.000 0.891 17 D CB 0.688 41.357 40.800 -0.219 0.000 1.647 17 D HN -0.150 nan 8.370 nan 0.000 0.530 18 N N 2.364 120.868 118.700 -0.326 0.000 2.714 18 N HA -0.219 4.517 4.740 -0.006 0.000 0.252 18 N C -0.776 174.631 175.510 -0.172 0.000 1.014 18 N CA 0.656 53.581 53.050 -0.209 0.000 0.735 18 N CB -1.546 36.854 38.487 -0.145 0.000 0.924 18 N HN 0.423 nan 8.380 nan 0.000 0.540 19 F N -0.061 119.778 119.950 -0.185 0.000 2.607 19 F HA 0.020 4.543 4.527 -0.006 0.000 0.374 19 F C 1.598 177.394 175.800 -0.008 0.000 1.104 19 F CA -0.592 57.328 58.000 -0.134 0.000 1.296 19 F CB 0.155 39.018 39.000 -0.228 0.000 1.085 19 F HN 0.145 nan 8.300 nan 0.000 0.584 20 F N 4.769 124.794 119.950 0.125 0.000 2.070 20 F HA -0.188 4.336 4.527 -0.005 0.000 0.116 20 F C -1.854 173.980 175.800 0.057 0.000 1.032 20 F CA -1.407 56.633 58.000 0.067 0.000 0.668 20 F CB -0.882 38.142 39.000 0.040 0.000 0.575 20 F HN 0.107 nan 8.300 nan 0.000 0.766 21 P HA 0.136 nan 4.420 nan 0.000 0.269 21 P C -0.172 177.112 177.300 -0.025 0.000 1.209 21 P CA 0.269 63.341 63.100 -0.046 0.000 0.776 21 P CB 0.761 32.414 31.700 -0.078 0.000 0.876 22 I N 2.094 122.768 120.570 0.173 0.000 2.750 22 I HA 0.121 4.287 4.170 -0.006 0.000 0.279 22 I C 1.681 177.937 176.117 0.231 0.000 1.206 22 I CA -0.321 61.088 61.300 0.181 0.000 1.101 22 I CB 0.475 38.578 38.000 0.171 0.000 1.431 22 I HN 0.394 nan 8.210 nan 0.000 0.551 23 E N 4.310 124.614 120.200 0.173 0.000 2.153 23 E HA -0.212 4.135 4.350 -0.006 0.000 0.194 23 E C 1.240 177.926 176.600 0.144 0.000 0.988 23 E CA 1.060 57.586 56.400 0.210 0.000 0.811 23 E CB -0.047 29.719 29.700 0.109 0.000 0.746 23 E HN 0.536 nan 8.360 nan 0.000 0.466 24 K N 0.620 121.066 120.400 0.076 0.000 2.360 24 K HA -0.034 4.282 4.320 -0.006 0.000 0.201 24 K C 2.074 178.685 176.600 0.019 0.000 1.046 24 K CA 0.637 56.956 56.287 0.054 0.000 0.945 24 K CB -0.142 32.417 32.500 0.098 0.000 0.750 24 K HN 0.223 nan 8.250 nan 0.000 0.464 25 L N 0.705 121.829 121.223 -0.166 0.000 2.265 25 L HA -0.167 4.169 4.340 -0.006 0.000 0.215 25 L C 2.170 178.847 176.870 -0.321 0.000 1.117 25 L CA 0.913 55.516 54.840 -0.396 0.000 0.782 25 L CB -0.269 41.110 42.059 -1.134 0.000 0.914 25 L HN 0.161 nan 8.230 nan 0.000 0.441 26 R N -0.117 120.298 120.500 -0.142 0.000 2.159 26 R HA -0.136 4.200 4.340 -0.006 0.000 0.237 26 R C 1.470 177.739 176.300 -0.052 0.000 1.131 26 R CA 1.021 57.171 56.100 0.083 0.000 0.982 26 R CB -0.481 29.922 30.300 0.171 0.000 0.868 26 R HN 0.475 nan 8.270 nan 0.000 0.453 27 N N 0.014 118.569 118.700 -0.242 0.000 2.550 27 N HA -0.102 4.634 4.740 -0.006 0.000 0.186 27 N C 0.230 175.233 175.510 -0.846 0.000 1.110 27 N CA 1.012 53.729 53.050 -0.555 0.000 0.912 27 N CB 0.148 38.180 38.487 -0.760 0.000 0.968 27 N HN 0.396 nan 8.380 nan 0.000 0.448 28 Y N -1.054 119.263 120.300 0.028 0.000 2.707 28 Y HA 0.128 4.675 4.550 -0.006 0.000 0.249 28 Y C 1.847 177.891 175.900 0.239 0.000 1.166 28 Y CA -0.330 57.817 58.100 0.078 0.000 1.184 28 Y CB 0.015 38.452 38.460 -0.038 0.000 1.240 28 Y HN 0.009 nan 8.280 nan 0.000 0.547 29 T N -3.696 110.999 114.554 0.233 0.000 2.881 29 T HA -0.247 4.099 4.350 -0.006 0.000 0.270 29 T C 2.004 176.754 174.700 0.083 0.000 1.068 29 T CA 1.585 63.792 62.100 0.178 0.000 1.131 29 T CB -0.338 68.609 68.868 0.132 0.000 0.871 29 T HN 0.445 nan 8.240 nan 0.000 0.479 30 Q N 1.189 121.039 119.800 0.084 0.000 2.291 30 Q HA 0.174 4.510 4.340 -0.006 0.000 0.206 30 Q C 2.234 178.276 176.000 0.070 0.000 0.976 30 Q CA 1.645 57.481 55.803 0.055 0.000 0.875 30 Q CB -1.099 27.665 28.738 0.044 0.000 0.927 30 Q HN 0.871 nan 8.270 nan 0.000 0.450 31 M N -0.718 118.969 119.600 0.146 0.000 2.541 31 M HA 0.276 4.753 4.480 -0.006 0.000 0.252 31 M C 1.265 177.626 176.300 0.102 0.000 1.125 31 M CA 0.606 56.001 55.300 0.159 0.000 1.091 31 M CB 0.711 33.453 32.600 0.237 0.000 1.420 31 M HN 0.409 nan 8.290 nan 0.000 0.486 32 G N 0.664 109.419 108.800 -0.075 0.000 3.209 32 G HA2 0.769 4.726 3.960 -0.006 0.000 0.236 32 G HA3 0.769 4.726 3.960 -0.006 0.000 0.236 32 G C -1.226 173.545 174.900 -0.215 0.000 1.329 32 G CA -0.700 44.172 45.100 -0.379 0.000 1.015 32 G HN 0.128 nan 8.290 nan 0.000 0.571 33 L N 1.065 122.168 121.223 -0.201 0.000 2.372 33 L HA 0.410 4.747 4.340 -0.006 0.000 0.274 33 L C -0.588 176.254 176.870 -0.047 0.000 0.988 33 L CA -0.773 54.007 54.840 -0.099 0.000 0.833 33 L CB 1.954 43.957 42.059 -0.093 0.000 1.236 33 L HN 0.235 nan 8.230 nan 0.000 0.410 34 I N 3.751 124.295 120.570 -0.043 0.000 2.416 34 I HA 0.293 4.459 4.170 -0.006 0.000 0.288 34 I C 0.159 176.246 176.117 -0.052 0.000 1.051 34 I CA -0.011 61.291 61.300 0.003 0.000 1.375 34 I CB 0.864 38.863 38.000 -0.002 0.000 1.407 34 I HN 0.630 nan 8.210 nan 0.000 0.516 35 R N 4.299 124.801 120.500 0.005 0.000 2.538 35 R HA 0.404 4.741 4.340 -0.006 0.000 0.292 35 R C -1.367 174.843 176.300 -0.151 0.000 1.008 35 R CA -0.892 55.113 56.100 -0.158 0.000 0.896 35 R CB 2.288 32.456 30.300 -0.220 0.000 1.187 35 R HN 0.463 nan 8.270 nan 0.000 0.440 36 D N 1.984 122.159 120.400 -0.374 0.000 2.217 36 D HA 0.416 5.052 4.640 -0.006 0.000 0.248 36 D C -0.773 175.083 176.300 -0.740 0.000 1.008 36 D CA 0.059 53.868 54.000 -0.318 0.000 0.914 36 D CB 1.131 41.830 40.800 -0.169 0.000 1.182 36 D HN 0.217 nan 8.370 nan 0.000 0.451 37 F N 0.530 120.503 119.950 0.040 0.000 2.579 37 F HA 0.497 5.021 4.527 -0.006 0.000 0.325 37 F C 0.475 176.290 175.800 0.025 0.000 1.162 37 F CA -1.152 56.871 58.000 0.039 0.000 0.946 37 F CB 1.334 40.371 39.000 0.062 0.000 1.211 37 F HN 0.268 nan 8.300 nan 0.000 0.447 38 A N 3.197 126.095 122.820 0.130 0.000 2.425 38 A HA 0.254 4.570 4.320 -0.006 0.000 0.242 38 A C 0.391 178.040 177.584 0.109 0.000 1.077 38 A CA -0.531 51.559 52.037 0.088 0.000 0.781 38 A CB 0.259 19.291 19.000 0.053 0.000 1.020 38 A HN 0.805 nan 8.150 nan 0.000 0.494 39 K N 0.460 120.904 120.400 0.073 0.000 2.530 39 K HA 0.222 4.538 4.320 -0.006 0.000 0.280 39 K C 1.228 177.866 176.600 0.062 0.000 1.004 39 K CA 1.250 57.573 56.287 0.061 0.000 1.071 39 K CB -0.299 32.225 32.500 0.041 0.000 0.876 39 K HN 1.695 nan 8.250 nan 0.000 0.487 40 G N 2.240 111.073 108.800 0.055 0.000 2.225 40 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.254 40 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.254 40 G C 0.038 174.988 174.900 0.084 0.000 0.988 40 G CA 0.436 45.571 45.100 0.058 0.000 0.625 40 G HN 0.916 nan 8.290 nan 0.000 0.527 41 S N 0.071 115.841 115.700 0.117 0.000 2.603 41 S HA 0.742 5.208 4.470 -0.006 0.000 0.268 41 S C 0.365 175.048 174.600 0.138 0.000 1.317 41 S CA 0.432 58.736 58.200 0.173 0.000 1.012 41 S CB 2.006 65.366 63.200 0.268 0.000 0.926 41 S HN 1.878 nan 8.310 nan 0.000 0.539 42 A N 1.982 124.904 122.820 0.171 0.000 2.269 42 A HA 0.548 4.864 4.320 -0.006 0.000 0.302 42 A C 0.864 178.416 177.584 -0.053 0.000 1.266 42 A CA -0.913 51.184 52.037 0.100 0.000 0.894 42 A CB 0.079 19.236 19.000 0.262 0.000 1.147 42 A HN 0.845 nan 8.150 nan 0.000 0.537 43 V N 3.356 123.030 119.914 -0.401 0.000 2.407 43 V HA -0.030 4.087 4.120 -0.006 0.000 0.245 43 V C 0.669 176.676 176.094 -0.145 0.000 1.041 43 V CA 1.453 63.262 62.300 -0.819 0.000 1.040 43 V CB -0.524 30.817 31.823 -0.804 0.000 0.671 43 V HN 0.728 nan 8.190 nan 0.000 0.455 44 I N 0.331 120.866 120.570 -0.059 0.000 2.439 44 I HA 0.343 4.509 4.170 -0.006 0.000 0.285 44 I C -0.465 175.752 176.117 0.167 0.000 1.021 44 I CA -0.158 61.187 61.300 0.076 0.000 1.091 44 I CB 1.727 39.729 38.000 0.004 0.000 1.242 44 I HN 0.097 nan 8.210 nan 0.000 0.439 45 M N 7.384 127.084 119.600 0.166 0.000 2.255 45 M HA 0.342 4.818 4.480 -0.006 0.000 0.336 45 M C -2.279 174.063 176.300 0.070 0.000 1.135 45 M CA -1.578 53.811 55.300 0.148 0.000 1.145 45 M CB 0.305 32.956 32.600 0.085 0.000 1.473 45 M HN 0.193 nan 8.290 nan 0.000 0.462 46 P HA 0.026 nan 4.420 nan 0.000 0.264 46 P C 0.744 178.014 177.300 -0.051 0.000 1.193 46 P CA 0.727 63.766 63.100 -0.102 0.000 0.763 46 P CB 0.485 32.019 31.700 -0.276 0.000 0.810 47 G N 1.668 110.451 108.800 -0.028 0.000 2.205 47 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.261 47 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.261 47 G C 0.149 175.056 174.900 0.011 0.000 0.980 47 G CA 0.136 45.229 45.100 -0.012 0.000 0.632 47 G HN 0.668 nan 8.290 nan 0.000 0.533 48 E N 1.489 121.707 120.200 0.029 0.000 2.316 48 E HA 0.518 4.864 4.350 -0.006 0.000 0.275 48 E C 0.496 177.132 176.600 0.060 0.000 1.029 48 E CA 0.477 56.910 56.400 0.056 0.000 0.871 48 E CB 0.320 30.074 29.700 0.089 0.000 1.022 48 E HN 0.567 nan 8.360 nan 0.000 0.418 49 E N 5.898 126.137 120.200 0.065 0.000 2.129 49 E HA 0.204 4.550 4.350 -0.006 0.000 0.283 49 E C -0.440 176.218 176.600 0.098 0.000 1.080 49 E CA -0.386 56.054 56.400 0.067 0.000 0.867 49 E CB 0.315 30.050 29.700 0.058 0.000 1.056 49 E HN 0.325 nan 8.360 nan 0.000 0.404 50 I N 3.066 123.691 120.570 0.091 0.000 2.359 50 I HA 0.385 4.551 4.170 -0.006 0.000 0.294 50 I C 0.864 177.025 176.117 0.074 0.000 0.987 50 I CA -0.508 60.860 61.300 0.114 0.000 1.225 50 I CB 1.365 39.400 38.000 0.057 0.000 1.366 50 I HN 0.637 nan 8.210 nan 0.000 0.466 51 T N 0.427 115.033 114.554 0.087 0.000 3.584 51 T HA 0.490 4.836 4.350 -0.006 0.000 0.259 51 T C -0.011 174.693 174.700 0.008 0.000 1.009 51 T CA -0.480 61.629 62.100 0.015 0.000 1.103 51 T CB -0.126 68.768 68.868 0.042 0.000 1.099 51 T HN 0.384 nan 8.240 nan 0.000 0.539 52 S N 1.235 116.945 115.700 0.018 0.000 2.536 52 S HA 0.600 5.066 4.470 -0.006 0.000 0.271 52 S C -0.494 174.075 174.600 -0.051 0.000 1.134 52 S CA -0.938 57.288 58.200 0.044 0.000 0.897 52 S CB 1.672 65.011 63.200 0.232 0.000 1.094 52 S HN 0.494 nan 8.310 nan 0.000 0.473 53 M N 2.432 122.037 119.600 0.008 0.000 2.250 53 M HA 0.443 4.920 4.480 -0.006 0.000 0.344 53 M C -0.904 175.380 176.300 -0.027 0.000 1.150 53 M CA 0.135 55.432 55.300 -0.005 0.000 1.147 53 M CB 0.373 33.000 32.600 0.044 0.000 1.498 53 M HN 0.493 nan 8.290 nan 0.000 0.461 54 I N 2.810 123.290 120.570 -0.149 0.000 2.411 54 I HA 0.267 4.433 4.170 -0.006 0.000 0.284 54 I C -1.058 175.068 176.117 0.014 0.000 1.012 54 I CA -0.406 60.695 61.300 -0.331 0.000 1.119 54 I CB 1.069 38.590 38.000 -0.799 0.000 1.261 54 I HN 0.464 nan 8.210 nan 0.000 0.448 55 F N 7.715 127.690 119.950 0.042 0.000 2.411 55 F HA 0.484 5.007 4.527 -0.007 0.000 0.355 55 F C -0.581 175.274 175.800 0.092 0.000 1.117 55 F CA -0.732 57.343 58.000 0.125 0.000 1.139 55 F CB 0.841 40.028 39.000 0.311 0.000 1.120 55 F HN 0.224 nan 8.300 nan 0.000 0.493 56 L N 7.693 128.611 121.223 -0.509 0.000 2.342 56 L HA 0.164 4.500 4.340 -0.006 0.000 0.285 56 L C 0.871 177.303 176.870 -0.730 0.000 1.095 56 L CA 0.187 54.770 54.840 -0.429 0.000 0.843 56 L CB 0.832 42.738 42.059 -0.256 0.000 1.201 56 L HN 0.658 nan 8.230 nan 0.000 0.445 57 V N 2.392 122.062 119.914 -0.406 0.000 2.307 57 V HA -0.095 4.021 4.120 -0.006 0.000 0.245 57 V C 0.753 176.760 176.094 -0.146 0.000 1.045 57 V CA 1.455 63.614 62.300 -0.236 0.000 1.024 57 V CB -0.562 31.282 31.823 0.035 0.000 0.651 57 V HN 0.936 nan 8.190 nan 0.000 0.449 58 E N -1.987 118.160 120.200 -0.088 0.000 2.388 58 E HA 0.556 4.902 4.350 -0.006 0.000 0.280 58 E C -0.343 176.241 176.600 -0.027 0.000 1.019 58 E CA -0.181 56.186 56.400 -0.054 0.000 0.806 58 E CB 1.885 31.572 29.700 -0.020 0.000 1.246 58 E HN 0.344 nan 8.360 nan 0.000 0.443 59 G N 1.121 109.907 108.800 -0.024 0.000 2.280 59 G HA2 0.126 4.082 3.960 -0.006 0.000 0.277 59 G HA3 0.126 4.082 3.960 -0.006 0.000 0.277 59 G C -1.594 173.300 174.900 -0.010 0.000 1.288 59 G CA -0.389 44.709 45.100 -0.003 0.000 1.075 59 G HN 0.645 nan 8.290 nan 0.000 0.480 60 K N -0.515 119.889 120.400 0.007 0.000 2.561 60 K HA 0.665 4.981 4.320 -0.006 0.000 0.254 60 K C -1.598 175.018 176.600 0.027 0.000 0.942 60 K CA -0.776 55.521 56.287 0.016 0.000 0.818 60 K CB 1.598 34.105 32.500 0.010 0.000 1.306 60 K HN 0.587 nan 8.250 nan 0.000 0.435 61 I N 2.917 123.511 120.570 0.040 0.000 2.608 61 I HA 0.333 4.500 4.170 -0.006 0.000 0.295 61 I C -0.765 175.373 176.117 0.035 0.000 1.049 61 I CA -0.839 60.459 61.300 -0.003 0.000 1.063 61 I CB 2.199 40.165 38.000 -0.057 0.000 1.248 61 I HN 0.428 nan 8.210 nan 0.000 0.424 62 K N 6.969 127.326 120.400 -0.071 0.000 2.263 62 K HA 0.557 4.873 4.320 -0.006 0.000 0.272 62 K C -1.606 174.772 176.600 -0.370 0.000 1.033 62 K CA -0.520 55.618 56.287 -0.248 0.000 0.884 62 K CB 1.227 33.613 32.500 -0.189 0.000 1.107 62 K HN 0.558 nan 8.250 nan 0.000 0.460 63 L N 4.694 125.640 121.223 -0.461 0.000 2.319 63 L HA 0.427 4.763 4.340 -0.006 0.000 0.281 63 L C -1.389 175.207 176.870 -0.456 0.000 1.005 63 L CA -0.418 54.114 54.840 -0.513 0.000 0.828 63 L CB 1.155 42.753 42.059 -0.769 0.000 1.227 63 L HN 0.712 nan 8.230 nan 0.000 0.415 64 D N 4.139 124.341 120.400 -0.331 0.000 2.423 64 D HA 0.492 5.128 4.640 -0.006 0.000 0.235 64 D C -0.840 175.346 176.300 -0.189 0.000 1.011 64 D CA -0.200 53.665 54.000 -0.224 0.000 0.963 64 D CB 2.849 43.570 40.800 -0.132 0.000 1.349 64 D HN 0.422 nan 8.370 nan 0.000 0.508 65 I N 0.869 121.322 120.570 -0.195 0.000 2.460 65 I HA 0.355 4.521 4.170 -0.006 0.000 0.298 65 I C -1.179 174.764 176.117 -0.291 0.000 0.989 65 I CA -0.654 60.475 61.300 -0.284 0.000 1.173 65 I CB 0.861 38.620 38.000 -0.401 0.000 1.338 65 I HN 0.101 nan 8.210 nan 0.000 0.456 66 I N 7.546 127.929 120.570 -0.311 0.000 2.389 66 I HA 0.320 4.487 4.170 -0.006 0.000 0.288 66 I C -0.300 175.623 176.117 -0.323 0.000 0.999 66 I CA -0.324 60.844 61.300 -0.221 0.000 1.129 66 I CB 1.114 39.052 38.000 -0.104 0.000 1.288 66 I HN 0.441 nan 8.210 nan 0.000 0.444 67 F N 3.492 123.438 119.950 -0.006 0.000 2.368 67 F HA 0.192 4.714 4.527 -0.007 0.000 0.308 67 F C 1.711 177.505 175.800 -0.010 0.000 1.198 67 F CA -0.261 57.734 58.000 -0.008 0.000 1.130 67 F CB 0.689 39.685 39.000 -0.005 0.000 1.300 67 F HN 0.432 nan 8.300 nan 0.000 0.537 68 E N 0.231 120.570 120.200 0.232 0.000 2.118 68 E HA -0.205 4.141 4.350 -0.006 0.000 0.195 68 E C 1.292 177.938 176.600 0.078 0.000 0.992 68 E CA 1.536 58.002 56.400 0.110 0.000 0.804 68 E CB -0.468 29.288 29.700 0.095 0.000 0.741 68 E HN 0.552 nan 8.360 nan 0.000 0.458 69 D N -1.194 119.262 120.400 0.093 0.000 2.349 69 D HA 0.077 4.714 4.640 -0.006 0.000 0.224 69 D C 1.259 177.593 176.300 0.057 0.000 1.029 69 D CA 0.705 54.741 54.000 0.059 0.000 0.879 69 D CB 0.061 40.887 40.800 0.044 0.000 0.906 69 D HN 0.228 nan 8.370 nan 0.000 0.528 70 G N 0.046 108.887 108.800 0.069 0.000 2.213 70 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.236 70 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.236 70 G C 0.420 175.359 174.900 0.066 0.000 0.991 70 G CA 0.244 45.370 45.100 0.044 0.000 0.629 70 G HN 0.748 nan 8.290 nan 0.000 0.517 71 S N -0.130 115.640 115.700 0.117 0.000 2.572 71 S HA 0.558 5.024 4.470 -0.006 0.000 0.279 71 S C -0.100 174.599 174.600 0.164 0.000 1.341 71 S CA 0.430 58.713 58.200 0.139 0.000 1.043 71 S CB 2.366 65.661 63.200 0.160 0.000 0.887 71 S HN 0.716 nan 8.310 nan 0.000 0.516 72 E N 0.524 120.799 120.200 0.125 0.000 2.272 72 E HA 0.463 4.809 4.350 -0.006 0.000 0.269 72 E C -1.460 175.190 176.600 0.084 0.000 0.877 72 E CA -0.864 55.583 56.400 0.078 0.000 0.755 72 E CB 0.890 30.631 29.700 0.068 0.000 1.192 72 E HN 0.467 nan 8.360 nan 0.000 0.422 73 K N 2.944 123.372 120.400 0.046 0.000 2.426 73 K HA 0.314 4.631 4.320 -0.006 0.000 0.251 73 K C -0.834 175.754 176.600 -0.019 0.000 0.941 73 K CA -1.064 55.254 56.287 0.052 0.000 0.808 73 K CB 1.700 34.275 32.500 0.126 0.000 1.265 73 K HN 0.567 nan 8.250 nan 0.000 0.432 74 L N 3.325 124.533 121.223 -0.024 0.000 2.559 74 L HA 0.012 4.348 4.340 -0.006 0.000 0.274 74 L C 0.728 177.577 176.870 -0.036 0.000 1.205 74 L CA 0.635 55.419 54.840 -0.095 0.000 0.907 74 L CB 0.055 42.059 42.059 -0.092 0.000 1.153 74 L HN 0.681 nan 8.230 nan 0.000 0.490 75 L N 5.440 126.598 121.223 -0.108 0.000 2.185 75 L HA 0.180 4.516 4.340 -0.006 0.000 0.198 75 L C -0.228 176.782 176.870 0.233 0.000 1.079 75 L CA 0.287 55.146 54.840 0.032 0.000 0.780 75 L CB -0.202 41.773 42.059 -0.141 0.000 0.955 75 L HN 0.787 nan 8.230 nan 0.000 0.462 76 Y N -4.121 116.167 120.300 -0.021 0.000 2.677 76 Y HA 0.510 5.055 4.550 -0.007 0.000 0.334 76 Y C -1.491 174.239 175.900 -0.282 0.000 1.196 76 Y CA -1.816 56.228 58.100 -0.093 0.000 1.059 76 Y CB 0.695 39.218 38.460 0.105 0.000 1.315 76 Y HN -0.180 nan 8.280 nan 0.000 0.455 77 Y N 1.418 121.826 120.300 0.179 0.000 2.361 77 Y HA 0.809 5.356 4.550 -0.006 0.000 0.332 77 Y C 0.097 176.060 175.900 0.105 0.000 1.101 77 Y CA -0.538 57.614 58.100 0.087 0.000 1.137 77 Y CB 2.191 40.633 38.460 -0.030 0.000 1.207 77 Y HN 0.876 nan 8.280 nan 0.000 0.463 78 A N 1.466 124.435 122.820 0.249 0.000 2.393 78 A HA 0.847 5.163 4.320 -0.006 0.000 0.306 78 A C -0.287 177.322 177.584 0.040 0.000 1.050 78 A CA -0.092 52.013 52.037 0.112 0.000 0.724 78 A CB 1.085 20.195 19.000 0.182 0.000 1.248 78 A HN 0.867 nan 8.150 nan 0.000 0.424 79 G N -0.006 108.780 108.800 -0.022 0.000 3.209 79 G HA2 0.617 4.573 3.960 -0.006 0.000 0.236 79 G HA3 0.617 4.573 3.960 -0.006 0.000 0.236 79 G C 0.356 175.202 174.900 -0.089 0.000 1.329 79 G CA -0.210 44.861 45.100 -0.047 0.000 1.015 79 G HN 1.375 nan 8.290 nan 0.000 0.571 80 G N -0.526 108.220 108.800 -0.090 0.000 2.305 80 G HA2 0.320 4.276 3.960 -0.006 0.000 0.243 80 G HA3 0.320 4.276 3.960 -0.006 0.000 0.243 80 G C 0.524 175.341 174.900 -0.138 0.000 1.288 80 G CA 0.761 45.783 45.100 -0.129 0.000 0.901 80 G HN 0.841 nan 8.290 nan 0.000 0.516 81 N N -0.153 118.387 118.700 -0.268 0.000 2.965 81 N HA -0.182 4.554 4.740 -0.006 0.000 0.232 81 N C 0.667 176.179 175.510 0.004 0.000 0.913 81 N CA 1.222 54.203 53.050 -0.115 0.000 0.981 81 N CB -1.299 37.240 38.487 0.086 0.000 1.077 81 N HN 0.511 nan 8.380 nan 0.000 0.589 82 S N 0.317 115.954 115.700 -0.104 0.000 2.600 82 S HA 0.518 4.985 4.470 -0.006 0.000 0.265 82 S C 0.211 174.836 174.600 0.043 0.000 1.325 82 S CA -0.236 57.954 58.200 -0.017 0.000 1.002 82 S CB 1.457 64.632 63.200 -0.042 0.000 0.921 82 S HN 0.303 nan 8.310 nan 0.000 0.554 83 L N 2.176 123.450 121.223 0.085 0.000 2.410 83 L HA 0.595 4.931 4.340 -0.006 0.000 0.270 83 L C -1.428 175.469 176.870 0.046 0.000 0.983 83 L CA -0.194 54.714 54.840 0.113 0.000 0.822 83 L CB 1.264 43.397 42.059 0.123 0.000 1.285 83 L HN 0.597 nan 8.230 nan 0.000 0.409 84 I N 4.499 125.094 120.570 0.042 0.000 2.304 84 I HA 0.356 4.523 4.170 -0.006 0.000 0.291 84 I C 1.164 177.267 176.117 -0.022 0.000 1.018 84 I CA -0.153 61.184 61.300 0.062 0.000 1.260 84 I CB 1.655 39.647 38.000 -0.014 0.000 1.390 84 I HN 0.854 nan 8.210 nan 0.000 0.475 85 G N 5.421 114.213 108.800 -0.014 0.000 3.440 85 G HA2 0.071 4.027 3.960 -0.006 0.000 0.263 85 G HA3 0.071 4.027 3.960 -0.006 0.000 0.263 85 G C 0.673 175.627 174.900 0.090 0.000 1.236 85 G CA -0.307 44.751 45.100 -0.070 0.000 0.927 85 G HN 0.538 nan 8.290 nan 0.000 0.530 86 K N 0.861 121.275 120.400 0.024 0.000 3.006 86 K HA 0.181 4.497 4.320 -0.006 0.000 0.262 86 K C 1.203 177.785 176.600 -0.030 0.000 1.289 86 K CA -0.512 55.790 56.287 0.024 0.000 1.245 86 K CB 0.469 32.958 32.500 -0.018 0.000 1.614 86 K HN 0.132 nan 8.250 nan 0.000 0.322 87 L N 0.495 121.675 121.223 -0.070 0.000 2.201 87 L HA -0.054 4.282 4.340 -0.006 0.000 0.212 87 L C -0.241 176.280 176.870 -0.582 0.000 1.105 87 L CA 1.642 56.269 54.840 -0.355 0.000 0.775 87 L CB -0.070 41.692 42.059 -0.496 0.000 0.913 87 L HN 0.222 nan 8.230 nan 0.000 0.440 88 Y N -1.538 118.811 120.300 0.081 0.000 2.581 88 Y HA 0.508 5.055 4.550 -0.005 0.000 0.345 88 Y C -2.037 173.889 175.900 0.044 0.000 1.036 88 Y CA -2.741 55.394 58.100 0.057 0.000 1.042 88 Y CB 0.398 38.883 38.460 0.042 0.000 1.289 88 Y HN -0.174 nan 8.280 nan 0.000 0.471 89 P HA 0.057 nan 4.420 nan 0.000 0.268 89 P C 0.401 177.756 177.300 0.092 0.000 1.205 89 P CA 0.123 63.292 63.100 0.114 0.000 0.771 89 P CB 0.904 32.658 31.700 0.092 0.000 0.858 90 T N -2.329 112.258 114.554 0.056 0.000 2.958 90 T HA 0.342 4.688 4.350 -0.006 0.000 0.256 90 T C 1.288 175.997 174.700 0.014 0.000 0.983 90 T CA 0.590 62.711 62.100 0.035 0.000 0.924 90 T CB -0.321 68.561 68.868 0.023 0.000 1.136 90 T HN 0.585 nan 8.240 nan 0.000 0.506 91 G N 1.720 110.527 108.800 0.012 0.000 2.199 91 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.254 91 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.254 91 G C -0.135 174.758 174.900 -0.012 0.000 0.982 91 G CA -0.027 45.076 45.100 0.005 0.000 0.632 91 G HN 0.697 nan 8.290 nan 0.000 0.529 92 N N 0.754 119.434 118.700 -0.033 0.000 2.498 92 N HA 0.459 5.195 4.740 -0.006 0.000 0.287 92 N C -0.538 174.921 175.510 -0.086 0.000 1.097 92 N CA -0.577 52.423 53.050 -0.082 0.000 0.973 92 N CB 0.688 39.106 38.487 -0.116 0.000 1.153 92 N HN 0.170 nan 8.380 nan 0.000 0.472 93 N N 2.670 121.297 118.700 -0.121 0.000 2.419 93 N HA 0.228 4.964 4.740 -0.006 0.000 0.264 93 N C -1.373 174.066 175.510 -0.119 0.000 1.031 93 N CA -0.229 52.763 53.050 -0.096 0.000 0.951 93 N CB 0.375 38.809 38.487 -0.088 0.000 1.101 93 N HN 0.405 nan 8.380 nan 0.000 0.488 94 I N 3.729 124.257 120.570 -0.070 0.000 2.474 94 I HA 0.266 4.432 4.170 -0.006 0.000 0.294 94 I C -0.718 175.422 176.117 0.038 0.000 1.005 94 I CA -0.815 60.446 61.300 -0.065 0.000 1.113 94 I CB 1.073 39.016 38.000 -0.095 0.000 1.289 94 I HN 0.521 nan 8.210 nan 0.000 0.436 95 Y N 5.035 125.247 120.300 -0.146 0.000 2.332 95 Y HA 0.715 5.261 4.550 -0.007 0.000 0.326 95 Y C -0.759 175.051 175.900 -0.149 0.000 0.978 95 Y CA -0.768 57.260 58.100 -0.120 0.000 1.205 95 Y CB 1.544 39.944 38.460 -0.100 0.000 1.131 95 Y HN 0.679 nan 8.280 nan 0.000 0.462 96 A N 4.201 126.837 122.820 -0.306 0.000 2.343 96 A HA 0.724 5.041 4.320 -0.006 0.000 0.316 96 A C -0.674 176.626 177.584 -0.472 0.000 1.104 96 A CA -0.485 51.301 52.037 -0.417 0.000 0.768 96 A CB 1.030 19.851 19.000 -0.298 0.000 1.213 96 A HN 0.704 nan 8.150 nan 0.000 0.456 97 T N -0.483 113.791 114.554 -0.467 0.000 2.876 97 T HA 0.748 5.095 4.350 -0.006 0.000 0.289 97 T C -0.062 174.531 174.700 -0.179 0.000 1.014 97 T CA -0.091 61.810 62.100 -0.332 0.000 0.986 97 T CB 1.633 70.281 68.868 -0.366 0.000 1.021 97 T HN 1.616 nan 8.240 nan 0.000 0.458 98 A N 3.281 126.047 122.820 -0.091 0.000 2.454 98 A HA 0.522 4.838 4.320 -0.006 0.000 0.260 98 A C 1.113 178.703 177.584 0.009 0.000 1.106 98 A CA -0.667 51.364 52.037 -0.010 0.000 0.780 98 A CB -0.226 18.828 19.000 0.091 0.000 1.044 98 A HN 1.005 nan 8.150 nan 0.000 0.498 99 M N 0.960 120.571 119.600 0.019 0.000 2.510 99 M HA 0.101 4.577 4.480 -0.006 0.000 0.256 99 M C 0.529 176.844 176.300 0.025 0.000 1.132 99 M CA 0.843 56.160 55.300 0.028 0.000 1.105 99 M CB 0.014 32.640 32.600 0.043 0.000 1.375 99 M HN 0.897 nan 8.290 nan 0.000 0.477 100 E N -1.134 119.084 120.200 0.030 0.000 2.437 100 E HA 0.403 4.749 4.350 -0.006 0.000 0.280 100 E C -2.948 173.679 176.600 0.046 0.000 1.044 100 E CA -2.402 54.015 56.400 0.029 0.000 0.826 100 E CB 0.656 30.364 29.700 0.014 0.000 1.358 100 E HN -0.263 nan 8.360 nan 0.000 0.459 101 P HA 0.028 nan 4.420 nan 0.000 0.260 101 P C -0.979 176.357 177.300 0.060 0.000 1.172 101 P CA 0.546 63.676 63.100 0.051 0.000 0.760 101 P CB 0.353 32.071 31.700 0.029 0.000 0.773 102 T N 3.983 118.597 114.554 0.101 0.000 2.881 102 T HA 0.448 4.794 4.350 -0.006 0.000 0.290 102 T C -0.446 174.348 174.700 0.156 0.000 1.000 102 T CA -0.700 61.472 62.100 0.121 0.000 0.978 102 T CB 1.466 70.424 68.868 0.149 0.000 0.997 102 T HN 0.247 nan 8.240 nan 0.000 0.443 103 R N 2.131 122.696 120.500 0.107 0.000 2.387 103 R HA 0.690 5.026 4.340 -0.006 0.000 0.314 103 R C -0.161 176.221 176.300 0.135 0.000 0.958 103 R CA -0.446 55.722 56.100 0.113 0.000 0.846 103 R CB 0.854 31.190 30.300 0.060 0.000 1.147 103 R HN 0.804 nan 8.270 nan 0.000 0.447 104 T N -0.195 114.502 114.554 0.238 0.000 2.930 104 T HA 0.494 4.841 4.350 -0.006 0.000 0.290 104 T C -0.898 173.987 174.700 0.307 0.000 1.052 104 T CA -0.774 61.486 62.100 0.267 0.000 1.017 104 T CB 1.674 70.791 68.868 0.415 0.000 1.137 104 T HN 0.606 nan 8.240 nan 0.000 0.511 105 C N 2.299 121.780 119.300 0.300 0.000 2.397 105 C HA 0.744 5.200 4.460 -0.006 0.000 0.325 105 C C -1.533 173.514 174.990 0.096 0.000 1.201 105 C CA -0.863 58.254 59.018 0.164 0.000 1.377 105 C CB -0.668 27.133 27.740 0.102 0.000 2.038 105 C HN 0.851 nan 8.230 nan 0.000 0.457 106 W N 5.244 126.401 121.300 -0.240 0.000 2.361 106 W HA 0.579 5.236 4.660 -0.006 0.000 0.309 106 W C -0.577 175.744 176.519 -0.330 0.000 1.122 106 W CA -0.622 56.635 57.345 -0.147 0.000 1.208 106 W CB 0.508 29.947 29.460 -0.035 0.000 1.246 106 W HN 0.532 nan 8.180 nan 0.000 0.490 107 F N 3.031 123.086 119.950 0.174 0.000 2.382 107 F HA 0.293 4.816 4.527 -0.006 0.000 0.361 107 F C 0.902 176.722 175.800 0.033 0.000 1.109 107 F CA -1.045 56.994 58.000 0.064 0.000 1.031 107 F CB 0.850 39.836 39.000 -0.024 0.000 1.234 107 F HN 0.222 nan 8.300 nan 0.000 0.445 108 S N 1.138 116.944 115.700 0.176 0.000 2.587 108 S HA 0.027 4.494 4.470 -0.006 0.000 0.260 108 S C 1.325 175.959 174.600 0.057 0.000 1.353 108 S CA -0.402 57.858 58.200 0.099 0.000 0.995 108 S CB 0.997 64.245 63.200 0.079 0.000 0.912 108 S HN 0.824 nan 8.310 nan 0.000 0.568 109 E N 0.873 121.085 120.200 0.020 0.000 2.085 109 E HA -0.249 4.098 4.350 -0.006 0.000 0.194 109 E C 1.993 178.607 176.600 0.024 0.000 0.994 109 E CA 1.484 57.900 56.400 0.026 0.000 0.801 109 E CB -0.185 29.557 29.700 0.071 0.000 0.743 109 E HN 0.773 nan 8.360 nan 0.000 0.453 110 K N 0.015 120.435 120.400 0.032 0.000 2.057 110 K HA -0.117 4.199 4.320 -0.006 0.000 0.207 110 K C 2.272 178.869 176.600 -0.004 0.000 1.049 110 K CA 1.572 57.871 56.287 0.021 0.000 0.931 110 K CB -0.031 32.488 32.500 0.031 0.000 0.714 110 K HN -0.011 nan 8.250 nan 0.000 0.440 111 S N 1.346 117.059 115.700 0.021 0.000 2.359 111 S HA -0.131 4.335 4.470 -0.006 0.000 0.224 111 S C 1.861 176.414 174.600 -0.078 0.000 1.035 111 S CA 1.277 59.504 58.200 0.046 0.000 1.018 111 S CB -0.249 63.057 63.200 0.176 0.000 0.876 111 S HN 0.265 nan 8.310 nan 0.000 0.448 112 L N 0.879 121.990 121.223 -0.187 0.000 2.083 112 L HA -0.104 4.232 4.340 -0.006 0.000 0.209 112 L C 2.723 179.100 176.870 -0.822 0.000 1.083 112 L CA 1.157 55.610 54.840 -0.646 0.000 0.752 112 L CB -0.428 41.309 42.059 -0.536 0.000 0.899 112 L HN 0.236 nan 8.230 nan 0.000 0.433 113 R N -0.616 119.693 120.500 -0.319 0.000 2.103 113 R HA -0.162 4.174 4.340 -0.006 0.000 0.242 113 R C 2.256 178.464 176.300 -0.153 0.000 1.142 113 R CA 2.014 58.032 56.100 -0.136 0.000 0.960 113 R CB -0.740 29.552 30.300 -0.013 0.000 0.858 113 R HN 0.355 nan 8.270 nan 0.000 0.439 114 T N 0.718 115.186 114.554 -0.144 0.000 2.746 114 T HA -0.107 4.239 4.350 -0.006 0.000 0.267 114 T C 2.022 176.623 174.700 -0.165 0.000 1.039 114 T CA 1.399 63.440 62.100 -0.098 0.000 1.142 114 T CB -0.225 68.622 68.868 -0.035 0.000 0.866 114 T HN 0.004 nan 8.240 nan 0.000 0.444 115 V N 1.099 120.808 119.914 -0.343 0.000 2.287 115 V HA -0.161 3.956 4.120 -0.006 0.000 0.248 115 V C 2.209 178.061 176.094 -0.403 0.000 1.053 115 V CA 1.727 63.712 62.300 -0.524 0.000 1.027 115 V CB -0.801 30.538 31.823 -0.808 0.000 0.646 115 V HN 0.387 nan 8.190 nan 0.000 0.447 116 F N 0.416 120.219 119.950 -0.245 0.000 2.293 116 F HA 0.034 4.557 4.527 -0.006 0.000 0.297 116 F C 2.474 178.191 175.800 -0.140 0.000 1.089 116 F CA 0.673 58.541 58.000 -0.220 0.000 1.377 116 F CB -0.956 37.926 39.000 -0.196 0.000 1.051 116 F HN 0.044 nan 8.300 nan 0.000 0.511 117 R N -0.446 120.084 120.500 0.050 0.000 2.148 117 R HA -0.075 4.262 4.340 -0.006 0.000 0.227 117 R C 1.924 178.236 176.300 0.019 0.000 1.103 117 R CA 1.747 57.867 56.100 0.032 0.000 0.983 117 R CB -0.699 29.612 30.300 0.019 0.000 0.874 117 R HN 0.201 nan 8.270 nan 0.000 0.451 118 T N -0.701 113.848 114.554 -0.008 0.000 2.937 118 T HA -0.048 4.298 4.350 -0.006 0.000 0.260 118 T C 0.108 174.824 174.700 0.026 0.000 1.051 118 T CA 0.886 63.000 62.100 0.024 0.000 1.141 118 T CB 0.112 69.018 68.868 0.063 0.000 0.879 118 T HN 0.101 nan 8.240 nan 0.000 0.459 119 D N 0.144 120.519 120.400 -0.042 0.000 2.337 119 D HA 0.198 4.834 4.640 -0.006 0.000 0.238 119 D C 0.643 176.934 176.300 -0.015 0.000 1.331 119 D CA -0.252 53.733 54.000 -0.025 0.000 0.967 119 D CB 0.867 41.626 40.800 -0.067 0.000 1.382 119 D HN 0.071 nan 8.370 nan 0.000 0.549 120 E N 1.738 121.953 120.200 0.025 0.000 2.147 120 E HA -0.275 4.071 4.350 -0.006 0.000 0.199 120 E C 0.673 177.298 176.600 0.042 0.000 1.005 120 E CA 1.450 57.866 56.400 0.027 0.000 0.810 120 E CB 0.278 30.023 29.700 0.074 0.000 0.736 120 E HN 0.461 nan 8.360 nan 0.000 0.460 121 D N -0.118 120.329 120.400 0.078 0.000 2.221 121 D HA -0.179 4.457 4.640 -0.006 0.000 0.204 121 D C 1.799 178.130 176.300 0.052 0.000 0.982 121 D CA 0.814 54.890 54.000 0.126 0.000 0.857 121 D CB -0.119 40.733 40.800 0.087 0.000 0.934 121 D HN 0.300 nan 8.370 nan 0.000 0.475 122 M N 0.102 119.679 119.600 -0.038 0.000 2.202 122 M HA -0.105 4.371 4.480 -0.006 0.000 0.262 122 M C 2.293 178.423 176.300 -0.283 0.000 1.063 122 M CA 0.680 55.929 55.300 -0.086 0.000 1.097 122 M CB -0.761 31.783 32.600 -0.093 0.000 1.382 122 M HN 0.092 nan 8.290 nan 0.000 0.413 123 I N -0.470 119.696 120.570 -0.673 0.000 2.113 123 I HA -0.345 3.821 4.170 -0.006 0.000 0.242 123 I C 2.119 177.435 176.117 -1.334 0.000 1.064 123 I CA 1.708 62.186 61.300 -1.370 0.000 1.320 123 I CB -0.544 36.445 38.000 -1.685 0.000 1.028 123 I HN 0.097 nan 8.210 nan 0.000 0.406 124 F N 0.387 119.953 119.950 -0.641 0.000 2.325 124 F HA -0.103 4.420 4.527 -0.007 0.000 0.299 124 F C 2.543 178.211 175.800 -0.219 0.000 1.090 124 F CA 0.716 58.456 58.000 -0.433 0.000 1.392 124 F CB -0.310 38.565 39.000 -0.209 0.000 1.053 124 F HN -0.002 nan 8.300 nan 0.000 0.521 125 E N 0.601 120.782 120.200 -0.032 0.000 2.072 125 E HA -0.159 4.187 4.350 -0.006 0.000 0.191 125 E C 2.412 178.996 176.600 -0.027 0.000 0.985 125 E CA 1.139 57.573 56.400 0.058 0.000 0.801 125 E CB -0.545 29.238 29.700 0.139 0.000 0.750 125 E HN 0.435 nan 8.360 nan 0.000 0.452 126 I N 0.490 120.992 120.570 -0.114 0.000 2.252 126 I HA -0.237 3.930 4.170 -0.006 0.000 0.245 126 I C 2.125 178.282 176.117 0.068 0.000 1.102 126 I CA 0.718 61.970 61.300 -0.081 0.000 1.385 126 I CB -0.287 37.663 38.000 -0.083 0.000 1.064 126 I HN -0.040 nan 8.210 nan 0.000 0.414 127 F N 1.650 121.552 119.950 -0.081 0.000 2.126 127 F HA -0.219 4.306 4.527 -0.005 0.000 0.299 127 F C 2.446 178.173 175.800 -0.122 0.000 1.096 127 F CA 1.289 59.268 58.000 -0.034 0.000 1.255 127 F CB -1.164 37.786 39.000 -0.083 0.000 0.997 127 F HN 0.013 nan 8.300 nan 0.000 0.479 128 K N -0.115 120.221 120.400 -0.106 0.000 2.097 128 K HA -0.177 4.139 4.320 -0.006 0.000 0.206 128 K C 2.034 178.287 176.600 -0.578 0.000 1.049 128 K CA 1.175 57.136 56.287 -0.544 0.000 0.933 128 K CB -0.330 31.457 32.500 -1.187 0.000 0.717 128 K HN 0.194 nan 8.250 nan 0.000 0.442 129 N N 0.438 118.939 118.700 -0.332 0.000 2.142 129 N HA -0.164 4.572 4.740 -0.006 0.000 0.186 129 N C 1.685 177.115 175.510 -0.133 0.000 1.023 129 N CA 1.388 54.366 53.050 -0.120 0.000 0.852 129 N CB -0.073 38.396 38.487 -0.029 0.000 0.998 129 N HN 0.270 nan 8.380 nan 0.000 0.424 130 Y N 0.648 120.903 120.300 -0.075 0.000 2.145 130 Y HA -0.196 4.351 4.550 -0.005 0.000 0.286 130 Y C 2.421 178.246 175.900 -0.126 0.000 1.145 130 Y CA 0.800 58.855 58.100 -0.075 0.000 1.148 130 Y CB -0.198 38.244 38.460 -0.029 0.000 0.981 130 Y HN 0.098 nan 8.280 nan 0.000 0.507 131 L N -0.408 120.833 121.223 0.031 0.000 2.093 131 L HA -0.172 4.164 4.340 -0.006 0.000 0.208 131 L C 2.152 178.959 176.870 -0.105 0.000 1.085 131 L CA 2.062 56.866 54.840 -0.059 0.000 0.755 131 L CB -1.059 40.941 42.059 -0.098 0.000 0.904 131 L HN 0.095 nan 8.230 nan 0.000 0.435 132 T N -0.234 114.232 114.554 -0.147 0.000 2.708 132 T HA -0.204 4.142 4.350 -0.006 0.000 0.266 132 T C 1.853 176.412 174.700 -0.234 0.000 1.037 132 T CA 1.918 63.934 62.100 -0.140 0.000 1.146 132 T CB -0.145 68.702 68.868 -0.034 0.000 0.865 132 T HN 0.366 nan 8.240 nan 0.000 0.435 133 K N 0.554 120.730 120.400 -0.373 0.000 2.026 133 K HA -0.052 4.264 4.320 -0.006 0.000 0.208 133 K C 2.353 178.938 176.600 -0.025 0.000 1.048 133 K CA 1.066 57.078 56.287 -0.458 0.000 0.929 133 K CB -0.551 31.765 32.500 -0.306 0.000 0.713 133 K HN 0.131 nan 8.250 nan 0.000 0.439 134 V N 1.549 121.476 119.914 0.022 0.000 2.287 134 V HA -0.291 3.825 4.120 -0.006 0.000 0.248 134 V C 2.397 178.512 176.094 0.034 0.000 1.053 134 V CA 2.133 64.471 62.300 0.062 0.000 1.027 134 V CB -0.851 30.979 31.823 0.011 0.000 0.646 134 V HN 0.399 nan 8.190 nan 0.000 0.447 135 A N -0.984 121.824 122.820 -0.020 0.000 1.902 135 A HA -0.271 4.046 4.320 -0.006 0.000 0.217 135 A C 2.150 179.710 177.584 -0.040 0.000 1.181 135 A CA 2.154 54.171 52.037 -0.033 0.000 0.623 135 A CB -0.793 18.171 19.000 -0.060 0.000 0.818 135 A HN 0.635 nan 8.150 nan 0.000 0.443 136 Y N -0.728 119.502 120.300 -0.117 0.000 2.049 136 Y HA -0.326 4.221 4.550 -0.006 0.000 0.277 136 Y C 2.283 178.096 175.900 -0.145 0.000 1.143 136 Y CA 2.310 60.313 58.100 -0.161 0.000 1.115 136 Y CB -0.735 37.592 38.460 -0.222 0.000 0.975 136 Y HN 0.390 nan 8.280 nan 0.000 0.487 137 Y N -0.481 119.822 120.300 0.005 0.000 2.200 137 Y HA -0.152 4.394 4.550 -0.007 0.000 0.290 137 Y C 2.650 178.505 175.900 -0.075 0.000 1.137 137 Y CA 0.900 58.992 58.100 -0.012 0.000 1.163 137 Y CB -0.868 37.669 38.460 0.129 0.000 0.988 137 Y HN 0.264 nan 8.280 nan 0.000 0.518 138 A N 0.534 123.406 122.820 0.087 0.000 1.865 138 A HA -0.265 4.052 4.320 -0.006 0.000 0.217 138 A C 2.240 179.810 177.584 -0.024 0.000 1.191 138 A CA 2.012 54.066 52.037 0.028 0.000 0.623 138 A CB -0.808 18.202 19.000 0.016 0.000 0.826 138 A HN 0.422 nan 8.150 nan 0.000 0.444 139 R N -1.092 119.363 120.500 -0.076 0.000 2.083 139 R HA -0.248 4.088 4.340 -0.006 0.000 0.237 139 R C 2.474 178.709 176.300 -0.109 0.000 1.137 139 R CA 2.089 58.136 56.100 -0.090 0.000 0.951 139 R CB -0.305 29.920 30.300 -0.124 0.000 0.851 139 R HN 0.569 nan 8.270 nan 0.000 0.434 140 Q N 0.149 119.814 119.800 -0.225 0.000 2.096 140 Q HA -0.138 4.198 4.340 -0.006 0.000 0.204 140 Q C 1.966 177.950 176.000 -0.027 0.000 0.982 140 Q CA 2.075 57.774 55.803 -0.173 0.000 0.850 140 Q CB -0.274 28.301 28.738 -0.271 0.000 0.901 140 Q HN 0.245 nan 8.270 nan 0.000 0.422 141 V N 0.568 120.486 119.914 0.006 0.000 2.255 141 V HA -0.340 3.776 4.120 -0.006 0.000 0.247 141 V C 2.275 178.374 176.094 0.008 0.000 1.051 141 V CA 2.029 64.344 62.300 0.026 0.000 1.018 141 V CB -1.431 30.412 31.823 0.035 0.000 0.641 141 V HN 0.538 nan 8.190 nan 0.000 0.445 142 A N -0.669 122.150 122.820 -0.001 0.000 1.883 142 A HA -0.303 4.014 4.320 -0.006 0.000 0.217 142 A C 2.298 179.881 177.584 -0.002 0.000 1.186 142 A CA 2.178 54.209 52.037 -0.009 0.000 0.624 142 A CB -0.582 18.415 19.000 -0.005 0.000 0.822 142 A HN 0.637 nan 8.150 nan 0.000 0.444 143 E N -0.712 119.514 120.200 0.044 0.000 2.077 143 E HA -0.183 4.164 4.350 -0.006 0.000 0.193 143 E C 2.041 178.702 176.600 0.103 0.000 0.989 143 E CA 1.335 57.819 56.400 0.140 0.000 0.800 143 E CB -0.197 29.591 29.700 0.146 0.000 0.746 143 E HN 0.667 nan 8.360 nan 0.000 0.452 144 M N 0.522 120.155 119.600 0.055 0.000 2.267 144 M HA -0.143 4.333 4.480 -0.006 0.000 0.263 144 M C 1.345 177.649 176.300 0.007 0.000 1.063 144 M CA 0.965 56.291 55.300 0.043 0.000 1.090 144 M CB -0.007 32.618 32.600 0.041 0.000 1.392 144 M HN 0.001 nan 8.290 nan 0.000 0.422 145 N N -0.863 117.823 118.700 -0.024 0.000 2.336 145 N HA 0.047 4.783 4.740 -0.006 0.000 0.189 145 N C 1.004 176.443 175.510 -0.118 0.000 1.113 145 N CA 0.778 53.796 53.050 -0.054 0.000 0.858 145 N CB 0.291 38.750 38.487 -0.046 0.000 0.970 145 N HN 0.287 nan 8.380 nan 0.000 0.471 146 T N -1.336 113.100 114.554 -0.197 0.000 3.058 146 T HA 0.199 4.545 4.350 -0.006 0.000 0.247 146 T C -0.255 174.131 174.700 -0.524 0.000 0.987 146 T CA 0.400 62.222 62.100 -0.463 0.000 1.062 146 T CB 0.426 68.824 68.868 -0.784 0.000 1.048 146 T HN -0.029 nan 8.240 nan 0.000 0.468 147 Y N 2.772 123.069 120.300 -0.004 0.000 2.446 147 Y HA 0.517 5.064 4.550 -0.006 0.000 0.345 147 Y C 0.231 176.131 175.900 0.000 0.000 0.984 147 Y CA -2.383 55.715 58.100 -0.003 0.000 1.058 147 Y CB 0.807 39.266 38.460 -0.003 0.000 1.220 147 Y HN 0.126 nan 8.280 nan 0.000 0.455 148 N N 2.035 120.833 118.700 0.163 0.000 2.399 148 N HA 0.211 4.947 4.740 -0.006 0.000 0.250 148 N C -2.423 173.140 175.510 0.088 0.000 1.272 148 N CA -1.617 51.489 53.050 0.093 0.000 0.928 148 N CB 0.449 38.975 38.487 0.065 0.000 1.158 148 N HN 0.189 nan 8.380 nan 0.000 0.463 149 P HA -0.212 nan 4.420 nan 0.000 0.214 149 P C 1.229 178.557 177.300 0.046 0.000 1.163 149 P CA 2.532 65.662 63.100 0.051 0.000 0.889 149 P CB -0.256 31.470 31.700 0.043 0.000 0.790 150 T N -2.462 112.120 114.554 0.047 0.000 2.720 150 T HA -0.166 4.181 4.350 -0.006 0.000 0.268 150 T C 1.802 176.525 174.700 0.039 0.000 1.037 150 T CA 1.244 63.373 62.100 0.048 0.000 1.144 150 T CB -1.222 67.674 68.868 0.047 0.000 0.864 150 T HN -0.120 nan 8.240 nan 0.000 0.444 151 I N 1.871 122.463 120.570 0.036 0.000 2.226 151 I HA -0.068 4.098 4.170 -0.006 0.000 0.245 151 I C 2.851 178.947 176.117 -0.034 0.000 1.100 151 I CA 1.243 62.542 61.300 -0.001 0.000 1.374 151 I CB -1.038 36.973 38.000 0.018 0.000 1.057 151 I HN 0.335 nan 8.210 nan 0.000 0.413 152 R N 0.319 120.824 120.500 0.008 0.000 2.105 152 R HA -0.144 4.192 4.340 -0.006 0.000 0.239 152 R C 2.168 178.437 176.300 -0.050 0.000 1.135 152 R CA 1.146 57.239 56.100 -0.013 0.000 0.967 152 R CB -0.150 30.171 30.300 0.035 0.000 0.861 152 R HN 0.283 nan 8.270 nan 0.000 0.442 153 I N 1.008 121.555 120.570 -0.038 0.000 2.252 153 I HA -0.227 3.939 4.170 -0.006 0.000 0.245 153 I C 2.341 178.423 176.117 -0.058 0.000 1.102 153 I CA 1.367 62.606 61.300 -0.100 0.000 1.385 153 I CB -0.952 37.040 38.000 -0.013 0.000 1.064 153 I HN 0.186 nan 8.210 nan 0.000 0.414 154 L N 0.127 121.384 121.223 0.056 0.000 2.056 154 L HA -0.171 4.165 4.340 -0.006 0.000 0.207 154 L C 2.817 179.755 176.870 0.113 0.000 1.078 154 L CA 1.240 56.165 54.840 0.142 0.000 0.749 154 L CB -0.589 41.515 42.059 0.075 0.000 0.901 154 L HN 0.162 nan 8.230 nan 0.000 0.433 155 R N -0.226 120.279 120.500 0.008 0.000 2.081 155 R HA -0.199 4.137 4.340 -0.006 0.000 0.235 155 R C 2.233 178.554 176.300 0.034 0.000 1.131 155 R CA 1.354 57.460 56.100 0.011 0.000 0.960 155 R CB -0.538 29.691 30.300 -0.118 0.000 0.856 155 R HN 0.174 nan 8.270 nan 0.000 0.436 156 L N 0.320 121.507 121.223 -0.061 0.000 1.989 156 L HA -0.151 4.185 4.340 -0.006 0.000 0.211 156 L C 1.861 178.674 176.870 -0.095 0.000 1.071 156 L CA 1.748 56.509 54.840 -0.131 0.000 0.749 156 L CB -0.486 41.417 42.059 -0.260 0.000 0.890 156 L HN 0.067 nan 8.230 nan 0.000 0.431 157 F N -1.938 118.030 119.950 0.030 0.000 2.095 157 F HA -0.300 4.224 4.527 -0.006 0.000 0.298 157 F C 2.443 178.246 175.800 0.005 0.000 1.104 157 F CA 1.613 59.624 58.000 0.018 0.000 1.232 157 F CB -0.661 38.359 39.000 0.034 0.000 0.987 157 F HN 0.205 nan 8.300 nan 0.000 0.475 158 Y N 1.472 121.853 120.300 0.136 0.000 2.097 158 Y HA -0.276 4.270 4.550 -0.007 0.000 0.282 158 Y C 2.208 178.108 175.900 -0.000 0.000 1.152 158 Y CA 1.930 60.050 58.100 0.033 0.000 1.136 158 Y CB -0.814 37.647 38.460 0.001 0.000 0.975 158 Y HN 0.116 nan 8.280 nan 0.000 0.498 159 E N 0.118 120.179 120.200 -0.231 0.000 2.051 159 E HA -0.217 4.129 4.350 -0.006 0.000 0.192 159 E C 2.370 178.843 176.600 -0.213 0.000 0.991 159 E CA 1.488 57.722 56.400 -0.275 0.000 0.799 159 E CB -0.411 29.248 29.700 -0.069 0.000 0.748 159 E HN 0.471 nan 8.360 nan 0.000 0.449 160 L N 0.440 121.603 121.223 -0.100 0.000 2.043 160 L HA -0.280 4.057 4.340 -0.006 0.000 0.212 160 L C 2.693 179.506 176.870 -0.096 0.000 1.075 160 L CA 0.975 55.783 54.840 -0.053 0.000 0.752 160 L CB -0.364 41.710 42.059 0.026 0.000 0.891 160 L HN 0.412 nan 8.230 nan 0.000 0.432 161 C N -0.666 118.547 119.300 -0.146 0.000 2.432 161 C HA -0.154 4.302 4.460 -0.006 0.000 0.277 161 C C 3.139 177.952 174.990 -0.295 0.000 1.249 161 C CA 1.471 60.365 59.018 -0.207 0.000 1.725 161 C CB -0.581 27.015 27.740 -0.239 0.000 2.028 161 C HN 0.563 nan 8.230 nan 0.000 0.477 162 S N 1.060 116.506 115.700 -0.423 0.000 2.399 162 S HA -0.145 4.321 4.470 -0.006 0.000 0.231 162 S C 1.949 176.426 174.600 -0.205 0.000 1.022 162 S CA 1.651 59.634 58.200 -0.362 0.000 0.983 162 S CB -0.382 62.519 63.200 -0.499 0.000 0.803 162 S HN 0.915 nan 8.310 nan 0.000 0.480 163 S N 1.178 116.780 115.700 -0.163 0.000 2.421 163 S HA 0.100 4.566 4.470 -0.006 0.000 0.224 163 S C 1.597 176.163 174.600 -0.056 0.000 1.035 163 S CA 0.185 58.331 58.200 -0.088 0.000 0.953 163 S CB -0.176 63.003 63.200 -0.036 0.000 0.810 163 S HN 0.510 nan 8.310 nan 0.000 0.497 164 Q N 0.395 120.164 119.800 -0.051 0.000 2.179 164 Q HA 0.301 4.637 4.340 -0.006 0.000 0.244 164 Q C 0.708 176.706 176.000 -0.003 0.000 0.808 164 Q CA 0.013 55.803 55.803 -0.022 0.000 0.955 164 Q CB 0.844 29.572 28.738 -0.017 0.000 1.141 164 Q HN 0.587 nan 8.270 nan 0.000 0.485 165 G N 1.819 110.616 108.800 -0.005 0.000 2.340 165 G HA2 0.100 4.056 3.960 -0.006 0.000 0.245 165 G HA3 0.100 4.056 3.960 -0.006 0.000 0.245 165 G C -0.390 174.606 174.900 0.160 0.000 1.294 165 G CA -0.003 45.139 45.100 0.071 0.000 0.896 165 G HN -0.074 nan 8.290 nan 0.000 0.522 166 K N 2.317 122.799 120.400 0.137 0.000 2.358 166 K HA 0.218 4.534 4.320 -0.006 0.000 0.260 166 K C -0.034 176.566 176.600 0.000 0.000 0.956 166 K CA -0.813 55.521 56.287 0.077 0.000 0.834 166 K CB 2.505 35.015 32.500 0.017 0.000 1.102 166 K HN 0.564 nan 8.250 nan 0.000 0.431 167 R N 2.692 123.104 120.500 -0.146 0.000 2.351 167 R HA 0.112 4.448 4.340 -0.006 0.000 0.318 167 R C -0.761 175.403 176.300 -0.227 0.000 1.055 167 R CA -0.084 55.756 56.100 -0.433 0.000 0.968 167 R CB 0.322 30.247 30.300 -0.626 0.000 0.974 167 R HN 0.258 nan 8.270 nan 0.000 0.439 168 V N 6.326 126.123 119.914 -0.195 0.000 2.293 168 V HA 0.332 4.448 4.120 -0.006 0.000 0.275 168 V C 1.133 177.159 176.094 -0.113 0.000 1.021 168 V CA 0.289 62.519 62.300 -0.118 0.000 0.815 168 V CB 0.485 32.261 31.823 -0.079 0.000 1.025 168 V HN 1.186 nan 8.190 nan 0.000 0.448 169 G N 4.185 112.924 108.800 -0.101 0.000 2.602 169 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.310 169 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.310 169 G C 0.654 175.493 174.900 -0.101 0.000 1.183 169 G CA 0.647 45.700 45.100 -0.078 0.000 0.979 169 G HN 0.614 nan 8.290 nan 0.000 0.545 170 D N 2.299 122.664 120.400 -0.058 0.000 2.336 170 D HA 0.311 4.947 4.640 -0.006 0.000 0.228 170 D C 1.062 177.342 176.300 -0.033 0.000 1.120 170 D CA 1.403 55.382 54.000 -0.034 0.000 0.839 170 D CB -0.175 40.637 40.800 0.020 0.000 0.932 170 D HN 0.807 nan 8.370 nan 0.000 0.509 171 T N -3.327 111.151 114.554 -0.126 0.000 2.792 171 T HA 0.431 4.778 4.350 -0.006 0.000 0.303 171 T C -0.999 173.543 174.700 -0.264 0.000 1.310 171 T CA -0.821 61.210 62.100 -0.114 0.000 1.007 171 T CB 1.414 70.217 68.868 -0.108 0.000 1.335 171 T HN -0.151 nan 8.240 nan 0.000 0.504 172 Y N 0.188 120.419 120.300 -0.114 0.000 2.409 172 Y HA 0.635 5.181 4.550 -0.006 0.000 0.339 172 Y C 0.557 176.377 175.900 -0.134 0.000 1.033 172 Y CA -0.817 57.225 58.100 -0.098 0.000 1.094 172 Y CB 1.785 40.202 38.460 -0.072 0.000 1.210 172 Y HN 0.645 nan 8.280 nan 0.000 0.456 173 E N 2.941 123.168 120.200 0.045 0.000 2.210 173 E HA 0.471 4.817 4.350 -0.006 0.000 0.266 173 E C -1.469 175.140 176.600 0.015 0.000 0.883 173 E CA -0.826 55.569 56.400 -0.009 0.000 0.761 173 E CB 2.221 31.899 29.700 -0.036 0.000 1.156 173 E HN 0.386 nan 8.360 nan 0.000 0.412 174 I N 2.179 122.749 120.570 -0.000 0.000 2.328 174 I HA 0.105 4.271 4.170 -0.006 0.000 0.287 174 I C -0.007 176.107 176.117 -0.005 0.000 1.012 174 I CA -0.171 61.131 61.300 0.004 0.000 1.195 174 I CB 1.550 39.559 38.000 0.014 0.000 1.350 174 I HN 0.350 nan 8.210 nan 0.000 0.464 175 T N 8.412 122.961 114.554 -0.009 0.000 2.992 175 T HA 0.595 4.941 4.350 -0.006 0.000 0.299 175 T C -0.124 174.565 174.700 -0.019 0.000 1.027 175 T CA -0.342 61.749 62.100 -0.015 0.000 1.001 175 T CB -0.542 68.316 68.868 -0.017 0.000 1.005 175 T HN 0.606 nan 8.240 nan 0.000 0.599 176 M N 1.320 120.910 119.600 -0.016 0.000 2.490 176 M HA 0.540 5.016 4.480 -0.006 0.000 0.286 176 M C -3.296 172.992 176.300 -0.021 0.000 1.185 176 M CA -2.252 53.033 55.300 -0.025 0.000 0.912 176 M CB 2.489 35.073 32.600 -0.028 0.000 1.744 176 M HN -0.097 nan 8.290 nan 0.000 0.494 177 P HA 0.338 nan 4.420 nan 0.000 0.286 177 P C -1.510 175.764 177.300 -0.043 0.000 1.321 177 P CA -0.134 62.945 63.100 -0.035 0.000 0.790 177 P CB 0.913 32.583 31.700 -0.051 0.000 0.897 178 L N 4.185 125.404 121.223 -0.007 0.000 2.366 178 L HA 0.310 4.646 4.340 -0.006 0.000 0.266 178 L C 0.388 177.273 176.870 0.026 0.000 1.010 178 L CA -0.403 54.438 54.840 0.003 0.000 0.879 178 L CB 0.827 42.913 42.059 0.046 0.000 1.228 178 L HN 0.344 nan 8.230 nan 0.000 0.439 179 S N 2.663 118.363 115.700 -0.000 0.000 2.584 179 S HA 0.149 4.616 4.470 -0.006 0.000 0.270 179 S C 0.874 175.501 174.600 0.045 0.000 1.346 179 S CA -0.217 57.995 58.200 0.019 0.000 1.018 179 S CB 0.770 63.971 63.200 0.003 0.000 0.899 179 S HN 0.728 nan 8.310 nan 0.000 0.542 180 Q N 0.876 120.709 119.800 0.056 0.000 2.124 180 Q HA -0.171 4.165 4.340 -0.006 0.000 0.202 180 Q C 2.151 178.184 176.000 0.055 0.000 0.977 180 Q CA 1.599 57.442 55.803 0.067 0.000 0.850 180 Q CB -0.275 28.503 28.738 0.067 0.000 0.901 180 Q HN 0.867 nan 8.270 nan 0.000 0.429 181 K N 0.547 120.977 120.400 0.049 0.000 2.032 181 K HA -0.149 4.167 4.320 -0.006 0.000 0.209 181 K C 2.177 178.817 176.600 0.067 0.000 1.048 181 K CA 1.663 57.983 56.287 0.055 0.000 0.927 181 K CB 0.047 32.579 32.500 0.053 0.000 0.712 181 K HN 0.012 nan 8.250 nan 0.000 0.441 182 S N 1.171 116.909 115.700 0.063 0.000 2.368 182 S HA -0.132 4.334 4.470 -0.006 0.000 0.225 182 S C 1.939 176.576 174.600 0.061 0.000 1.030 182 S CA 1.479 59.728 58.200 0.082 0.000 0.999 182 S CB -0.338 62.886 63.200 0.040 0.000 0.844 182 S HN 0.278 nan 8.310 nan 0.000 0.459 183 I N 1.860 122.448 120.570 0.031 0.000 2.113 183 I HA -0.243 3.923 4.170 -0.006 0.000 0.242 183 I C 2.763 178.890 176.117 0.016 0.000 1.064 183 I CA 1.378 62.674 61.300 -0.006 0.000 1.320 183 I CB -1.132 36.856 38.000 -0.021 0.000 1.028 183 I HN 0.391 nan 8.210 nan 0.000 0.406 184 G N 0.356 109.179 108.800 0.038 0.000 2.491 184 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.218 184 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.218 184 G C 1.496 176.433 174.900 0.061 0.000 1.180 184 G CA 1.096 46.225 45.100 0.047 0.000 0.774 184 G HN 0.461 nan 8.290 nan 0.000 0.562 185 E N 0.001 120.246 120.200 0.075 0.000 2.077 185 E HA -0.079 4.267 4.350 -0.006 0.000 0.193 185 E C 2.540 179.203 176.600 0.106 0.000 0.989 185 E CA 0.804 57.258 56.400 0.090 0.000 0.800 185 E CB -0.156 29.605 29.700 0.102 0.000 0.746 185 E HN 0.529 nan 8.360 nan 0.000 0.452 186 I N 0.965 121.598 120.570 0.105 0.000 2.286 186 I HA -0.208 3.958 4.170 -0.006 0.000 0.245 186 I C 2.679 178.869 176.117 0.123 0.000 1.104 186 I CA 1.524 62.902 61.300 0.131 0.000 1.397 186 I CB -0.378 37.681 38.000 0.098 0.000 1.072 186 I HN 0.218 nan 8.210 nan 0.000 0.417 187 T N -1.737 112.858 114.554 0.069 0.000 3.067 187 T HA 0.135 4.481 4.350 -0.006 0.000 0.261 187 T C 1.564 176.301 174.700 0.061 0.000 1.110 187 T CA 0.455 62.585 62.100 0.049 0.000 1.113 187 T CB -0.162 68.710 68.868 0.007 0.000 0.917 187 T HN 0.508 nan 8.240 nan 0.000 0.499 188 G N 0.937 109.779 108.800 0.070 0.000 2.295 188 G HA2 -0.144 3.812 3.960 -0.006 0.000 0.287 188 G HA3 -0.144 3.812 3.960 -0.006 0.000 0.287 188 G C -0.135 174.796 174.900 0.051 0.000 1.055 188 G CA 0.137 45.277 45.100 0.066 0.000 0.922 188 G HN 0.760 nan 8.290 nan 0.000 0.503 189 V N -0.493 119.448 119.914 0.046 0.000 2.680 189 V HA 0.821 4.937 4.120 -0.006 0.000 0.309 189 V C 0.923 177.042 176.094 0.041 0.000 1.052 189 V CA -0.298 62.026 62.300 0.040 0.000 0.908 189 V CB 1.280 33.124 31.823 0.036 0.000 1.001 189 V HN 0.970 nan 8.190 nan 0.000 0.431 190 H N 0.284 119.378 119.070 0.039 0.000 2.690 190 H HA 0.510 5.063 4.556 -0.006 0.000 0.365 190 H C 1.416 176.768 175.328 0.040 0.000 1.142 190 H CA 0.629 56.700 56.048 0.038 0.000 1.417 190 H CB 0.152 29.934 29.762 0.033 0.000 1.446 190 H HN 1.265 nan 8.280 nan 0.000 0.599 191 H N 0.478 119.572 119.070 0.040 0.000 2.387 191 H HA -0.081 4.471 4.556 -0.006 0.000 0.299 191 H C 2.673 178.027 175.328 0.042 0.000 1.090 191 H CA 2.149 58.223 56.048 0.042 0.000 1.332 191 H CB -0.429 29.357 29.762 0.040 0.000 1.386 191 H HN 0.536 nan 8.280 nan 0.000 0.516 192 V N 0.819 120.756 119.914 0.038 0.000 2.407 192 V HA -0.258 3.858 4.120 -0.006 0.000 0.248 192 V C 2.781 178.899 176.094 0.041 0.000 1.055 192 V CA 2.346 64.668 62.300 0.037 0.000 1.049 192 V CB -0.956 30.886 31.823 0.031 0.000 0.662 192 V HN 0.772 nan 8.190 nan 0.000 0.455 193 T N 0.038 114.617 114.554 0.042 0.000 2.777 193 T HA -0.144 4.202 4.350 -0.006 0.000 0.266 193 T C 1.984 176.719 174.700 0.058 0.000 1.040 193 T CA 1.579 63.706 62.100 0.047 0.000 1.141 193 T CB -0.222 68.672 68.868 0.043 0.000 0.868 193 T HN 0.283 nan 8.240 nan 0.000 0.444 194 V N 1.732 121.682 119.914 0.060 0.000 2.255 194 V HA -0.209 3.907 4.120 -0.006 0.000 0.247 194 V C 2.727 178.874 176.094 0.089 0.000 1.051 194 V CA 2.077 64.424 62.300 0.077 0.000 1.018 194 V CB -0.961 30.903 31.823 0.069 0.000 0.641 194 V HN 0.446 nan 8.190 nan 0.000 0.445 195 S N -0.703 115.039 115.700 0.070 0.000 2.370 195 S HA -0.267 4.199 4.470 -0.006 0.000 0.226 195 S C 2.095 176.732 174.600 0.060 0.000 1.033 195 S CA 1.979 60.217 58.200 0.063 0.000 1.011 195 S CB -0.423 62.806 63.200 0.048 0.000 0.852 195 S HN 0.542 nan 8.310 nan 0.000 0.457 196 R N 0.795 121.328 120.500 0.056 0.000 2.075 196 R HA -0.051 4.286 4.340 -0.006 0.000 0.232 196 R C 2.090 178.425 176.300 0.058 0.000 1.126 196 R CA 1.229 57.359 56.100 0.050 0.000 0.963 196 R CB -0.351 29.975 30.300 0.044 0.000 0.858 196 R HN 0.267 nan 8.270 nan 0.000 0.435 197 V N 1.150 121.109 119.914 0.076 0.000 2.295 197 V HA -0.237 3.879 4.120 -0.006 0.000 0.246 197 V C 2.222 178.377 176.094 0.102 0.000 1.049 197 V CA 1.374 63.731 62.300 0.094 0.000 1.024 197 V CB -0.426 31.468 31.823 0.118 0.000 0.648 197 V HN 0.243 nan 8.190 nan 0.000 0.447 198 L N 0.500 121.794 121.223 0.119 0.000 2.046 198 L HA -0.101 4.236 4.340 -0.006 0.000 0.208 198 L C 2.602 179.496 176.870 0.039 0.000 1.077 198 L CA 2.233 57.126 54.840 0.088 0.000 0.747 198 L CB -1.307 40.820 42.059 0.114 0.000 0.896 198 L HN 0.296 nan 8.230 nan 0.000 0.432 199 A N -1.512 121.335 122.820 0.045 0.000 1.933 199 A HA -0.175 4.141 4.320 -0.006 0.000 0.218 199 A C 2.477 180.076 177.584 0.026 0.000 1.175 199 A CA 1.978 54.033 52.037 0.031 0.000 0.628 199 A CB -0.661 18.358 19.000 0.031 0.000 0.814 199 A HN 0.442 nan 8.150 nan 0.000 0.444 200 S N -0.046 115.673 115.700 0.032 0.000 2.387 200 S HA -0.033 4.433 4.470 -0.006 0.000 0.226 200 S C 1.799 176.414 174.600 0.025 0.000 1.026 200 S CA 1.207 59.424 58.200 0.028 0.000 0.972 200 S CB -0.435 62.786 63.200 0.035 0.000 0.814 200 S HN 0.498 nan 8.310 nan 0.000 0.477 201 L N 1.376 122.613 121.223 0.024 0.000 2.042 201 L HA -0.150 4.186 4.340 -0.006 0.000 0.210 201 L C 2.648 179.527 176.870 0.015 0.000 1.076 201 L CA 1.348 56.194 54.840 0.011 0.000 0.749 201 L CB -0.399 41.641 42.059 -0.031 0.000 0.893 201 L HN 0.268 nan 8.230 nan 0.000 0.432 202 K N 0.163 120.569 120.400 0.010 0.000 2.025 202 K HA -0.218 4.098 4.320 -0.006 0.000 0.207 202 K C 2.341 178.943 176.600 0.003 0.000 1.049 202 K CA 1.259 57.559 56.287 0.022 0.000 0.933 202 K CB -0.027 32.483 32.500 0.018 0.000 0.714 202 K HN 0.105 nan 8.250 nan 0.000 0.438 203 R N 1.018 121.520 120.500 0.002 0.000 2.091 203 R HA -0.146 4.190 4.340 -0.006 0.000 0.238 203 R C 0.992 177.283 176.300 -0.014 0.000 1.136 203 R CA 1.924 58.020 56.100 -0.007 0.000 0.959 203 R CB 0.039 30.340 30.300 0.003 0.000 0.856 203 R HN 0.265 nan 8.270 nan 0.000 0.437 204 E N 0.336 120.534 120.200 -0.003 0.000 2.445 204 E HA 0.044 4.390 4.350 -0.006 0.000 0.189 204 E C -0.508 176.086 176.600 -0.010 0.000 1.069 204 E CA -0.177 56.222 56.400 -0.002 0.000 0.871 204 E CB 0.236 29.945 29.700 0.016 0.000 0.991 204 E HN 0.318 nan 8.360 nan 0.000 0.481 205 N N 0.380 119.060 118.700 -0.033 0.000 2.727 205 N HA -0.225 4.511 4.740 -0.006 0.000 0.249 205 N C 0.289 175.831 175.510 0.054 0.000 1.048 205 N CA 0.758 53.757 53.050 -0.086 0.000 0.714 205 N CB -1.340 37.048 38.487 -0.165 0.000 0.959 205 N HN 0.367 nan 8.380 nan 0.000 0.544 206 I N -0.759 119.884 120.570 0.123 0.000 2.899 206 I HA 0.185 4.351 4.170 -0.006 0.000 0.257 206 I C 0.928 177.156 176.117 0.185 0.000 1.115 206 I CA 0.486 61.874 61.300 0.148 0.000 1.451 206 I CB 0.395 38.440 38.000 0.074 0.000 1.251 206 I HN 0.171 nan 8.210 nan 0.000 0.456 207 L N 0.192 121.490 121.223 0.125 0.000 2.549 207 L HA 0.454 4.790 4.340 -0.006 0.000 0.259 207 L C -2.239 174.623 176.870 -0.012 0.000 0.934 207 L CA -0.640 54.184 54.840 -0.026 0.000 0.865 207 L CB 2.361 44.283 42.059 -0.227 0.000 1.352 207 L HN -0.134 nan 8.230 nan 0.000 0.410 208 D N 4.155 124.548 120.400 -0.012 0.000 2.440 208 D HA 0.233 4.869 4.640 -0.006 0.000 0.239 208 D C -0.921 175.326 176.300 -0.089 0.000 1.084 208 D CA -0.235 53.767 54.000 0.003 0.000 0.843 208 D CB 1.461 42.347 40.800 0.144 0.000 1.097 208 D HN 0.316 nan 8.370 nan 0.000 0.531 209 K N 4.321 124.657 120.400 -0.108 0.000 2.219 209 K HA 0.180 4.496 4.320 -0.006 0.000 0.280 209 K C -0.002 176.593 176.600 -0.008 0.000 1.104 209 K CA -0.217 56.025 56.287 -0.075 0.000 0.925 209 K CB 0.419 32.885 32.500 -0.058 0.000 1.261 209 K HN 0.443 nan 8.250 nan 0.000 0.445 210 K N 1.595 121.992 120.400 -0.006 0.000 2.399 210 K HA 0.199 4.515 4.320 -0.006 0.000 0.247 210 K C 1.569 178.176 176.600 0.011 0.000 1.036 210 K CA -0.259 56.032 56.287 0.006 0.000 0.977 210 K CB 0.317 32.818 32.500 0.001 0.000 1.272 210 K HN 0.293 nan 8.250 nan 0.000 0.501 211 K N 0.306 120.711 120.400 0.008 0.000 2.025 211 K HA -0.152 4.164 4.320 -0.006 0.000 0.207 211 K C 1.876 178.474 176.600 -0.002 0.000 1.049 211 K CA 2.277 58.567 56.287 0.005 0.000 0.933 211 K CB -1.770 30.730 32.500 0.001 0.000 0.714 211 K HN 0.718 nan 8.250 nan 0.000 0.438 212 N N 0.939 119.636 118.700 -0.005 0.000 2.250 212 N HA 0.152 4.888 4.740 -0.006 0.000 0.190 212 N C 0.562 176.065 175.510 -0.012 0.000 1.116 212 N CA 0.814 53.857 53.050 -0.012 0.000 0.881 212 N CB 0.146 38.625 38.487 -0.013 0.000 1.006 212 N HN 0.783 nan 8.380 nan 0.000 0.491 213 K N -0.935 119.459 120.400 -0.009 0.000 2.579 213 K HA 0.652 4.968 4.320 -0.006 0.000 0.284 213 K C -2.121 174.467 176.600 -0.019 0.000 0.990 213 K CA -0.633 55.645 56.287 -0.014 0.000 0.880 213 K CB 1.309 33.796 32.500 -0.022 0.000 1.488 213 K HN 0.007 nan 8.250 nan 0.000 0.425 214 I N 1.863 122.416 120.570 -0.028 0.000 2.404 214 I HA 0.394 4.560 4.170 -0.006 0.000 0.293 214 I C -0.586 175.465 176.117 -0.109 0.000 0.992 214 I CA -0.726 60.535 61.300 -0.065 0.000 1.149 214 I CB 1.681 39.661 38.000 -0.034 0.000 1.315 214 I HN 0.453 nan 8.210 nan 0.000 0.446 215 I N 6.569 127.030 120.570 -0.182 0.000 2.362 215 I HA 0.382 4.548 4.170 -0.006 0.000 0.289 215 I C -0.755 175.097 176.117 -0.441 0.000 0.994 215 I CA -0.879 60.231 61.300 -0.317 0.000 1.158 215 I CB 1.655 39.421 38.000 -0.390 0.000 1.315 215 I HN 0.155 nan 8.210 nan 0.000 0.451 216 V N 7.049 126.769 119.914 -0.324 0.000 2.347 216 V HA 0.187 4.303 4.120 -0.006 0.000 0.280 216 V C -0.017 175.962 176.094 -0.191 0.000 1.021 216 V CA -0.220 61.953 62.300 -0.211 0.000 0.847 216 V CB 1.012 32.803 31.823 -0.053 0.000 0.990 216 V HN 0.626 nan 8.190 nan 0.000 0.444 217 Y N 2.097 122.434 120.300 0.062 0.000 2.476 217 Y HA 0.238 4.785 4.550 -0.006 0.000 0.283 217 Y C 1.393 177.340 175.900 0.078 0.000 1.109 217 Y CA 0.240 58.376 58.100 0.059 0.000 1.246 217 Y CB 0.561 39.035 38.460 0.023 0.000 1.068 217 Y HN 0.587 nan 8.280 nan 0.000 0.552 218 N N 0.456 119.287 118.700 0.218 0.000 2.675 218 N HA 0.086 4.822 4.740 -0.006 0.000 0.254 218 N C 0.069 175.654 175.510 0.124 0.000 1.224 218 N CA -0.064 53.081 53.050 0.158 0.000 0.777 218 N CB 0.855 39.416 38.487 0.124 0.000 1.256 218 N HN 0.151 nan 8.380 nan 0.000 0.531 219 L N 2.727 124.029 121.223 0.133 0.000 2.056 219 L HA 0.227 4.563 4.340 -0.006 0.000 0.207 219 L C 2.034 178.955 176.870 0.085 0.000 1.078 219 L CA 2.155 57.047 54.840 0.086 0.000 0.749 219 L CB -0.543 41.513 42.059 -0.005 0.000 0.901 219 L HN 0.581 nan 8.230 nan 0.000 0.433 220 G N -1.310 107.536 108.800 0.077 0.000 2.440 220 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.218 220 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.218 220 G C 1.528 176.455 174.900 0.044 0.000 1.154 220 G CA 0.589 45.715 45.100 0.044 0.000 0.767 220 G HN 0.367 nan 8.290 nan 0.000 0.552 221 E N -0.131 120.103 120.200 0.057 0.000 2.072 221 E HA -0.065 4.282 4.350 -0.006 0.000 0.191 221 E C 2.521 179.173 176.600 0.087 0.000 0.985 221 E CA 0.549 56.995 56.400 0.077 0.000 0.801 221 E CB -0.290 29.447 29.700 0.061 0.000 0.750 221 E HN 0.358 nan 8.360 nan 0.000 0.452 222 L N 1.870 123.133 121.223 0.066 0.000 2.012 222 L HA -0.191 4.146 4.340 -0.006 0.000 0.210 222 L C 2.348 179.200 176.870 -0.030 0.000 1.073 222 L CA 2.017 56.894 54.840 0.060 0.000 0.748 222 L CB -0.561 41.563 42.059 0.109 0.000 0.891 222 L HN -0.047 nan 8.230 nan 0.000 0.431 223 K N -1.508 118.800 120.400 -0.153 0.000 2.020 223 K HA -0.326 3.990 4.320 -0.006 0.000 0.212 223 K C 2.338 178.785 176.600 -0.254 0.000 1.050 223 K CA 1.964 57.959 56.287 -0.487 0.000 0.929 223 K CB -0.396 31.775 32.500 -0.548 0.000 0.714 223 K HN 0.621 nan 8.250 nan 0.000 0.443 224 H N 0.261 119.231 119.070 -0.167 0.000 2.352 224 H HA -0.106 4.446 4.556 -0.006 0.000 0.299 224 H C 1.864 177.145 175.328 -0.079 0.000 1.097 224 H CA 2.161 58.147 56.048 -0.104 0.000 1.311 224 H CB -0.134 29.593 29.762 -0.059 0.000 1.377 224 H HN 0.176 nan 8.280 nan 0.000 0.504 225 L N -0.052 121.116 121.223 -0.093 0.000 2.056 225 L HA -0.148 4.188 4.340 -0.006 0.000 0.207 225 L C 2.794 179.578 176.870 -0.144 0.000 1.078 225 L CA 1.285 56.057 54.840 -0.113 0.000 0.749 225 L CB -0.612 41.455 42.059 0.014 0.000 0.901 225 L HN 0.471 nan 8.230 nan 0.000 0.433 226 S N -0.480 115.143 115.700 -0.128 0.000 2.440 226 S HA -0.210 4.256 4.470 -0.006 0.000 0.238 226 S C 1.431 175.918 174.600 -0.187 0.000 1.010 226 S CA 1.267 59.386 58.200 -0.135 0.000 0.972 226 S CB -0.372 62.754 63.200 -0.124 0.000 0.774 226 S HN 0.542 nan 8.310 nan 0.000 0.501 227 E N 0.537 120.604 120.200 -0.222 0.000 2.463 227 E HA 0.202 4.548 4.350 -0.006 0.000 0.193 227 E C 0.541 177.041 176.600 -0.167 0.000 1.041 227 E CA -0.177 56.107 56.400 -0.193 0.000 0.879 227 E CB 0.277 29.860 29.700 -0.194 0.000 0.997 227 E HN 0.684 nan 8.360 nan 0.000 0.478 228 Q N 0.000 119.692 119.800 -0.181 0.000 2.315 228 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 228 Q CA 0.000 55.727 55.803 -0.126 0.000 1.022 228 Q CB 0.000 28.646 28.738 -0.154 0.000 1.108 228 Q HN 0.000 nan 8.270 nan 0.000 0.481