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 1r2r_1_C DATA FIRST_RESID 2 DATA SEQUENCE PSRKFFVGGN WKMNGRKKNL GELITTLNAA KVPADTEVVC APPTAYIDFA DATA SEQUENCE RQKLDPKIAV AAQNCYKVTN GAFTGEISPG MIKDCGATWV VLGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALSEGL GVIACIGEKL DEREAGITEK VVFEQTKVIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKSNVSDAVA DATA SEQUENCE QSTRIIYGGS VTGATCKELA SQPDVDGFLV GGASLKPEFV DIINAKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.321 177.300 0.035 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.721 31.700 0.035 0.000 0.726 3 S N 1.586 117.309 115.700 0.037 0.000 2.579 3 S HA 0.396 4.865 4.470 -0.002 0.000 0.275 3 S C 0.280 174.918 174.600 0.064 0.000 1.345 3 S CA -0.732 57.494 58.200 0.045 0.000 1.031 3 S CB 0.798 64.022 63.200 0.040 0.000 0.892 3 S HN 0.421 nan 8.310 nan 0.000 0.529 4 R N 1.283 121.827 120.500 0.074 0.000 2.489 4 R HA 0.124 4.463 4.340 -0.002 0.000 0.287 4 R C 0.294 176.674 176.300 0.133 0.000 1.053 4 R CA -0.096 56.062 56.100 0.096 0.000 1.036 4 R CB 0.334 30.688 30.300 0.090 0.000 0.966 4 R HN 0.655 nan 8.270 nan 0.000 0.432 5 K N 3.681 124.170 120.400 0.149 0.000 2.379 5 K HA 0.006 4.325 4.320 -0.002 0.000 0.284 5 K C -0.527 176.222 176.600 0.249 0.000 1.044 5 K CA -0.259 56.141 56.287 0.187 0.000 0.974 5 K CB 0.381 32.987 32.500 0.177 0.000 0.962 5 K HN 0.305 nan 8.250 nan 0.000 0.474 6 F N 5.094 125.096 119.950 0.085 0.000 2.572 6 F HA 0.118 4.644 4.527 -0.001 0.000 0.370 6 F C -0.697 175.181 175.800 0.129 0.000 1.103 6 F CA 0.296 58.343 58.000 0.079 0.000 1.286 6 F CB 0.217 39.237 39.000 0.033 0.000 1.105 6 F HN 0.470 nan 8.300 nan 0.000 0.583 7 F N 6.502 126.155 119.950 -0.495 0.000 2.507 7 F HA 0.595 5.121 4.527 -0.002 0.000 0.328 7 F C -1.649 173.888 175.800 -0.439 0.000 1.136 7 F CA -0.772 57.026 58.000 -0.338 0.000 0.930 7 F CB 1.146 40.002 39.000 -0.241 0.000 1.166 7 F HN 0.115 nan 8.300 nan 0.000 0.436 8 V N 5.617 125.233 119.914 -0.497 0.000 2.376 8 V HA 0.654 4.773 4.120 -0.002 0.000 0.287 8 V C 0.161 176.117 176.094 -0.231 0.000 1.015 8 V CA -0.643 61.518 62.300 -0.232 0.000 0.834 8 V CB 1.292 33.020 31.823 -0.158 0.000 1.001 8 V HN 0.925 nan 8.190 nan 0.000 0.428 9 G N 2.571 111.372 108.800 0.002 0.000 2.388 9 G HA2 0.628 4.587 3.960 -0.002 0.000 0.330 9 G HA3 0.628 4.587 3.960 -0.002 0.000 0.330 9 G C -0.106 174.935 174.900 0.235 0.000 1.142 9 G CA -0.559 44.563 45.100 0.036 0.000 0.908 9 G HN 0.973 nan 8.290 nan 0.000 0.473 10 G N 0.644 109.504 108.800 0.101 0.000 2.468 10 G HA2 0.375 4.334 3.960 -0.002 0.000 0.315 10 G HA3 0.375 4.334 3.960 -0.002 0.000 0.315 10 G C -0.580 174.248 174.900 -0.120 0.000 1.203 10 G CA -0.599 44.455 45.100 -0.076 0.000 0.962 10 G HN 0.517 nan 8.290 nan 0.000 0.476 11 N N 2.486 121.186 118.700 -0.001 0.000 2.469 11 N HA 0.128 4.867 4.740 -0.002 0.000 0.239 11 N C 0.591 176.171 175.510 0.116 0.000 1.053 11 N CA -1.079 51.958 53.050 -0.022 0.000 0.937 11 N CB 0.483 38.968 38.487 -0.004 0.000 1.163 11 N HN 0.510 nan 8.380 nan 0.000 0.509 12 W N 3.663 124.902 121.300 -0.102 0.000 2.699 12 W HA 0.115 4.774 4.660 -0.002 0.000 0.249 12 W C 1.085 177.567 176.519 -0.061 0.000 1.280 12 W CA -0.298 56.993 57.345 -0.090 0.000 1.345 12 W CB -0.669 28.749 29.460 -0.070 0.000 1.128 12 W HN 0.509 nan 8.180 nan 0.000 0.642 13 K N -1.276 119.189 120.400 0.109 0.000 2.009 13 K HA -0.333 3.986 4.320 -0.002 0.000 0.262 13 K C 0.381 177.028 176.600 0.078 0.000 1.647 13 K CA 1.323 57.629 56.287 0.032 0.000 0.655 13 K CB -1.500 31.006 32.500 0.010 0.000 0.797 13 K HN 0.022 nan 8.250 nan 0.000 0.855 14 M N 2.639 122.276 119.600 0.061 0.000 3.347 14 M HA 0.117 4.596 4.480 -0.002 0.000 0.260 14 M C -1.168 175.180 176.300 0.080 0.000 1.362 14 M CA 0.048 55.391 55.300 0.072 0.000 1.497 14 M CB -0.345 32.286 32.600 0.052 0.000 1.080 14 M HN 0.279 nan 8.290 nan 0.000 0.592 15 N N 1.748 120.514 118.700 0.109 0.000 2.235 15 N HA 0.739 5.478 4.740 -0.002 0.000 0.293 15 N C -0.654 174.897 175.510 0.068 0.000 1.083 15 N CA -0.086 53.002 53.050 0.064 0.000 0.801 15 N CB 2.275 40.771 38.487 0.016 0.000 1.559 15 N HN 0.686 nan 8.380 nan 0.000 0.472 16 G N 1.108 109.915 108.800 0.012 0.000 2.570 16 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.686 16 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.686 16 G C -1.374 173.489 174.900 -0.063 0.000 1.257 16 G CA -0.866 44.190 45.100 -0.074 0.000 0.846 16 G HN 0.479 nan 8.290 nan 0.000 0.627 17 R N -0.375 119.986 120.500 -0.232 0.000 2.885 17 R HA 0.536 4.875 4.340 -0.002 0.000 0.260 17 R C 1.389 177.326 176.300 -0.605 0.000 1.107 17 R CA -0.746 55.163 56.100 -0.318 0.000 0.978 17 R CB 0.713 30.936 30.300 -0.129 0.000 1.227 17 R HN 0.614 nan 8.270 nan 0.000 0.473 18 K N 1.092 121.095 120.400 -0.662 0.000 2.063 18 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 18 K C 1.782 178.205 176.600 -0.295 0.000 1.048 18 K CA 1.756 57.564 56.287 -0.798 0.000 0.928 18 K CB 0.077 32.144 32.500 -0.721 0.000 0.713 18 K HN 0.334 nan 8.250 nan 0.000 0.442 19 K N 1.335 121.623 120.400 -0.186 0.000 2.001 19 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 19 K C 1.831 178.383 176.600 -0.080 0.000 1.048 19 K CA 1.967 58.205 56.287 -0.082 0.000 0.932 19 K CB -0.064 32.396 32.500 -0.067 0.000 0.715 19 K HN 0.145 nan 8.250 nan 0.000 0.437 20 N N 0.819 119.444 118.700 -0.125 0.000 2.354 20 N HA -0.127 4.612 4.740 -0.002 0.000 0.179 20 N C 1.811 177.213 175.510 -0.179 0.000 1.021 20 N CA 1.071 54.041 53.050 -0.133 0.000 0.887 20 N CB -0.543 37.865 38.487 -0.132 0.000 0.974 20 N HN 0.259 nan 8.380 nan 0.000 0.437 21 L N -0.005 121.089 121.223 -0.215 0.000 2.093 21 L HA 0.062 4.401 4.340 -0.002 0.000 0.208 21 L C 2.535 179.385 176.870 -0.034 0.000 1.085 21 L CA 1.296 55.996 54.840 -0.235 0.000 0.755 21 L CB -0.877 41.050 42.059 -0.220 0.000 0.904 21 L HN 0.353 nan 8.230 nan 0.000 0.435 22 G N -0.127 108.734 108.800 0.101 0.000 2.418 22 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 22 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 22 G C 1.430 176.340 174.900 0.017 0.000 1.158 22 G CA 0.635 45.818 45.100 0.139 0.000 0.771 22 G HN 0.402 nan 8.290 nan 0.000 0.545 23 E N -0.361 119.824 120.200 -0.025 0.000 2.072 23 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 23 E C 2.357 178.917 176.600 -0.066 0.000 0.985 23 E CA 0.677 57.051 56.400 -0.043 0.000 0.801 23 E CB -0.190 29.478 29.700 -0.054 0.000 0.750 23 E HN 0.327 nan 8.360 nan 0.000 0.452 24 L N 1.191 122.339 121.223 -0.126 0.000 2.012 24 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 24 L C 2.011 178.832 176.870 -0.082 0.000 1.073 24 L CA 1.636 56.376 54.840 -0.167 0.000 0.748 24 L CB -0.303 41.528 42.059 -0.380 0.000 0.891 24 L HN 0.130 nan 8.230 nan 0.000 0.431 25 I N -1.002 119.539 120.570 -0.048 0.000 2.226 25 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 25 I C 2.232 178.364 176.117 0.024 0.000 1.100 25 I CA 1.685 63.007 61.300 0.037 0.000 1.374 25 I CB -0.643 37.388 38.000 0.052 0.000 1.057 25 I HN 0.296 nan 8.210 nan 0.000 0.413 26 T N -0.061 114.494 114.554 0.002 0.000 2.699 26 T HA -0.206 4.144 4.350 -0.002 0.000 0.268 26 T C 1.896 176.605 174.700 0.014 0.000 1.036 26 T CA 2.128 64.230 62.100 0.004 0.000 1.147 26 T CB -0.386 68.480 68.868 -0.003 0.000 0.862 26 T HN 0.376 nan 8.240 nan 0.000 0.446 27 T N 2.251 116.812 114.554 0.011 0.000 2.746 27 T HA 0.054 4.403 4.350 -0.002 0.000 0.267 27 T C 1.977 176.709 174.700 0.053 0.000 1.039 27 T CA 0.833 62.947 62.100 0.023 0.000 1.142 27 T CB -0.402 68.472 68.868 0.011 0.000 0.866 27 T HN 0.266 nan 8.240 nan 0.000 0.444 28 L N 1.079 122.349 121.223 0.078 0.000 2.046 28 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 28 L C 2.519 179.443 176.870 0.089 0.000 1.077 28 L CA 1.043 55.957 54.840 0.124 0.000 0.747 28 L CB -0.676 41.491 42.059 0.179 0.000 0.896 28 L HN 0.206 nan 8.230 nan 0.000 0.432 29 N N 0.506 119.244 118.700 0.064 0.000 2.223 29 N HA -0.140 4.599 4.740 -0.002 0.000 0.185 29 N C 1.769 177.300 175.510 0.035 0.000 1.016 29 N CA 1.468 54.544 53.050 0.044 0.000 0.863 29 N CB -0.252 38.252 38.487 0.028 0.000 0.983 29 N HN 0.302 nan 8.380 nan 0.000 0.429 30 A N 0.171 123.011 122.820 0.033 0.000 2.119 30 A HA 0.330 4.649 4.320 -0.002 0.000 0.217 30 A C 1.095 178.696 177.584 0.028 0.000 1.153 30 A CA 0.492 52.544 52.037 0.025 0.000 0.692 30 A CB -0.385 18.627 19.000 0.020 0.000 0.799 30 A HN 0.280 nan 8.150 nan 0.000 0.458 31 A N 0.485 123.328 122.820 0.038 0.000 2.425 31 A HA 0.411 4.730 4.320 -0.002 0.000 0.249 31 A C 0.539 178.140 177.584 0.028 0.000 1.084 31 A CA -0.324 51.734 52.037 0.035 0.000 0.781 31 A CB 0.061 19.090 19.000 0.048 0.000 1.019 31 A HN 0.390 nan 8.150 nan 0.000 0.490 32 K N 3.368 123.779 120.400 0.019 0.000 2.262 32 K HA 0.329 4.648 4.320 -0.002 0.000 0.288 32 K C -1.059 175.550 176.600 0.015 0.000 1.090 32 K CA -0.309 55.987 56.287 0.016 0.000 0.918 32 K CB 0.184 32.691 32.500 0.011 0.000 1.139 32 K HN 0.371 nan 8.250 nan 0.000 0.462 33 V N 7.756 127.682 119.914 0.020 0.000 2.439 33 V HA 0.110 4.229 4.120 -0.002 0.000 0.271 33 V C -1.605 174.502 176.094 0.022 0.000 1.040 33 V CA -1.350 60.962 62.300 0.020 0.000 1.002 33 V CB 0.339 32.177 31.823 0.026 0.000 1.000 33 V HN 0.849 nan 8.190 nan 0.000 0.477 34 P HA 0.154 nan 4.420 nan 0.000 0.271 34 P C 0.768 178.086 177.300 0.030 0.000 1.233 34 P CA -0.041 63.070 63.100 0.019 0.000 0.789 34 P CB 0.779 32.484 31.700 0.009 0.000 0.951 35 A N 1.720 124.555 122.820 0.024 0.000 1.852 35 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 35 A C 1.127 178.739 177.584 0.047 0.000 1.215 35 A CA 1.852 53.908 52.037 0.031 0.000 0.641 35 A CB -1.304 17.709 19.000 0.023 0.000 0.838 35 A HN 0.609 nan 8.150 nan 0.000 0.450 36 D N 0.525 120.957 120.400 0.053 0.000 3.168 36 D HA 0.245 4.884 4.640 -0.002 0.000 0.255 36 D C -0.745 175.629 176.300 0.125 0.000 1.314 36 D CA 0.377 54.425 54.000 0.079 0.000 0.900 36 D CB 0.006 40.847 40.800 0.068 0.000 1.072 36 D HN 0.210 nan 8.370 nan 0.000 0.487 37 T N 0.330 114.954 114.554 0.117 0.000 2.921 37 T HA 0.237 4.586 4.350 -0.002 0.000 0.297 37 T C -0.362 174.379 174.700 0.068 0.000 1.013 37 T CA -0.697 61.492 62.100 0.148 0.000 0.990 37 T CB 2.730 71.694 68.868 0.160 0.000 1.023 37 T HN 0.035 nan 8.240 nan 0.000 0.447 38 E N 2.736 122.944 120.200 0.014 0.000 2.113 38 E HA 0.561 4.910 4.350 -0.002 0.000 0.273 38 E C -1.206 175.190 176.600 -0.340 0.000 0.924 38 E CA -0.629 55.718 56.400 -0.090 0.000 0.764 38 E CB 0.801 30.511 29.700 0.016 0.000 1.104 38 E HN 0.322 nan 8.360 nan 0.000 0.406 39 V N 4.927 124.699 119.914 -0.237 0.000 2.459 39 V HA 0.457 4.576 4.120 -0.002 0.000 0.295 39 V C -0.502 175.450 176.094 -0.238 0.000 1.029 39 V CA -0.762 61.394 62.300 -0.240 0.000 0.874 39 V CB 1.702 33.493 31.823 -0.053 0.000 0.985 39 V HN 0.506 nan 8.190 nan 0.000 0.438 40 V N 3.149 122.874 119.914 -0.315 0.000 2.638 40 V HA 0.479 4.598 4.120 -0.002 0.000 0.306 40 V C -0.510 175.482 176.094 -0.170 0.000 1.052 40 V CA -0.477 61.660 62.300 -0.271 0.000 0.885 40 V CB 2.041 33.546 31.823 -0.530 0.000 0.999 40 V HN 0.967 nan 8.190 nan 0.000 0.424 41 C N 3.526 122.704 119.300 -0.203 0.000 2.379 41 C HA 0.845 5.304 4.460 -0.002 0.000 0.323 41 C C 0.612 175.255 174.990 -0.580 0.000 1.262 41 C CA -0.637 58.126 59.018 -0.426 0.000 1.581 41 C CB 0.989 28.459 27.740 -0.449 0.000 2.221 41 C HN 1.003 nan 8.230 nan 0.000 0.497 42 A N 5.851 128.240 122.820 -0.719 0.000 2.511 42 A HA 0.681 5.000 4.320 -0.002 0.000 0.340 42 A C -2.465 174.727 177.584 -0.653 0.000 1.396 42 A CA -1.051 50.677 52.037 -0.515 0.000 0.887 42 A CB 0.074 18.913 19.000 -0.268 0.000 1.145 42 A HN 0.690 nan 8.150 nan 0.000 0.497 43 P HA 0.387 nan 4.420 nan 0.000 0.276 43 P C -2.864 174.463 177.300 0.045 0.000 1.261 43 P CA -1.773 61.194 63.100 -0.222 0.000 0.800 43 P CB -0.030 31.628 31.700 -0.069 0.000 1.066 44 P HA 0.026 nan 4.420 nan 0.000 0.268 44 P C 1.061 178.396 177.300 0.058 0.000 1.208 44 P CA 0.485 63.669 63.100 0.141 0.000 0.777 44 P CB -0.291 31.546 31.700 0.229 0.000 0.875 45 T N 1.105 115.643 114.554 -0.027 0.000 2.833 45 T HA -0.158 4.191 4.350 -0.002 0.000 0.269 45 T C 1.737 176.381 174.700 -0.093 0.000 1.054 45 T CA 1.792 63.862 62.100 -0.050 0.000 1.135 45 T CB -0.600 68.230 68.868 -0.064 0.000 0.869 45 T HN 0.473 nan 8.240 nan 0.000 0.466 46 A N 0.242 122.927 122.820 -0.225 0.000 2.125 46 A HA -0.027 4.292 4.320 -0.002 0.000 0.219 46 A C 1.165 178.525 177.584 -0.374 0.000 1.156 46 A CA 1.041 52.842 52.037 -0.393 0.000 0.671 46 A CB -0.513 18.083 19.000 -0.673 0.000 0.794 46 A HN 0.616 nan 8.150 nan 0.000 0.459 47 Y N -1.390 118.950 120.300 0.068 0.000 2.660 47 Y HA 0.367 4.916 4.550 -0.001 0.000 0.254 47 Y C 1.402 177.403 175.900 0.168 0.000 1.176 47 Y CA -1.289 56.903 58.100 0.153 0.000 1.195 47 Y CB -0.425 38.152 38.460 0.196 0.000 1.190 47 Y HN 0.183 nan 8.280 nan 0.000 0.535 48 I N -0.089 120.591 120.570 0.183 0.000 2.163 48 I HA -0.291 3.878 4.170 -0.002 0.000 0.243 48 I C 2.308 178.501 176.117 0.126 0.000 1.085 48 I CA 1.844 63.209 61.300 0.107 0.000 1.347 48 I CB -0.003 38.024 38.000 0.045 0.000 1.044 48 I HN 0.164 nan 8.210 nan 0.000 0.408 49 D N 0.750 121.236 120.400 0.144 0.000 2.084 49 D HA -0.241 4.398 4.640 -0.002 0.000 0.196 49 D C 2.073 178.479 176.300 0.178 0.000 0.985 49 D CA 1.294 55.371 54.000 0.128 0.000 0.826 49 D CB -0.216 40.654 40.800 0.117 0.000 0.978 49 D HN 0.250 nan 8.370 nan 0.000 0.456 50 F N 1.289 121.314 119.950 0.125 0.000 2.091 50 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 50 F C 2.127 177.993 175.800 0.109 0.000 1.103 50 F CA 2.303 60.382 58.000 0.131 0.000 1.228 50 F CB -0.546 38.579 39.000 0.209 0.000 0.984 50 F HN 0.016 nan 8.300 nan 0.000 0.477 51 A N 0.145 123.064 122.820 0.166 0.000 1.930 51 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 51 A C 2.168 179.723 177.584 -0.049 0.000 1.175 51 A CA 1.658 53.720 52.037 0.042 0.000 0.627 51 A CB -0.755 18.335 19.000 0.150 0.000 0.815 51 A HN 0.414 nan 8.150 nan 0.000 0.443 52 R N 0.169 120.661 120.500 -0.014 0.000 2.096 52 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 52 R C 2.137 178.407 176.300 -0.050 0.000 1.127 52 R CA 2.019 58.107 56.100 -0.020 0.000 0.968 52 R CB -0.592 29.711 30.300 0.005 0.000 0.861 52 R HN 0.691 nan 8.270 nan 0.000 0.440 53 Q N -0.488 119.262 119.800 -0.083 0.000 2.167 53 Q HA -0.075 4.264 4.340 -0.002 0.000 0.202 53 Q C 1.353 177.259 176.000 -0.156 0.000 0.970 53 Q CA 1.152 56.893 55.803 -0.102 0.000 0.855 53 Q CB 0.146 28.828 28.738 -0.094 0.000 0.911 53 Q HN 0.127 nan 8.270 nan 0.000 0.438 54 K N -0.058 120.187 120.400 -0.259 0.000 2.323 54 K HA 0.161 4.480 4.320 -0.002 0.000 0.197 54 K C 0.658 177.189 176.600 -0.114 0.000 1.043 54 K CA 0.197 56.335 56.287 -0.248 0.000 0.997 54 K CB 0.335 32.558 32.500 -0.462 0.000 0.807 54 K HN 0.154 nan 8.250 nan 0.000 0.497 55 L N 2.082 123.262 121.223 -0.071 0.000 2.371 55 L HA 0.098 4.437 4.340 -0.002 0.000 0.272 55 L C 0.122 176.990 176.870 -0.004 0.000 1.124 55 L CA -0.533 54.302 54.840 -0.008 0.000 0.816 55 L CB 0.602 42.675 42.059 0.022 0.000 1.129 55 L HN -0.047 nan 8.230 nan 0.000 0.448 56 D N 3.335 123.743 120.400 0.013 0.000 2.443 56 D HA 0.051 4.690 4.640 -0.002 0.000 0.239 56 D C -1.461 174.851 176.300 0.020 0.000 1.136 56 D CA -1.081 52.928 54.000 0.014 0.000 0.879 56 D CB 1.016 41.829 40.800 0.022 0.000 1.195 56 D HN 0.245 nan 8.370 nan 0.000 0.443 57 P HA -0.173 nan 4.420 nan 0.000 0.221 57 P C 1.010 178.330 177.300 0.034 0.000 1.145 57 P CA 1.371 64.485 63.100 0.023 0.000 0.795 57 P CB 0.032 31.743 31.700 0.018 0.000 0.775 58 K N -0.465 119.955 120.400 0.034 0.000 2.280 58 K HA -0.071 4.248 4.320 -0.002 0.000 0.202 58 K C 0.586 177.212 176.600 0.043 0.000 1.047 58 K CA 0.948 57.258 56.287 0.039 0.000 0.942 58 K CB -0.511 32.010 32.500 0.035 0.000 0.739 58 K HN 0.163 nan 8.250 nan 0.000 0.457 59 I N 1.899 122.496 120.570 0.044 0.000 2.336 59 I HA 0.236 4.405 4.170 -0.002 0.000 0.292 59 I C -0.018 176.127 176.117 0.047 0.000 0.991 59 I CA -0.975 60.351 61.300 0.043 0.000 1.227 59 I CB 1.718 39.754 38.000 0.061 0.000 1.366 59 I HN 0.136 nan 8.210 nan 0.000 0.466 60 A N 6.375 129.230 122.820 0.059 0.000 2.286 60 A HA 0.708 5.027 4.320 -0.002 0.000 0.286 60 A C -0.385 177.240 177.584 0.067 0.000 1.097 60 A CA -0.421 51.688 52.037 0.120 0.000 0.821 60 A CB 0.879 20.056 19.000 0.295 0.000 1.076 60 A HN 0.468 nan 8.150 nan 0.000 0.490 61 V N 0.792 120.757 119.914 0.086 0.000 2.483 61 V HA 0.651 4.770 4.120 -0.002 0.000 0.295 61 V C 0.490 176.640 176.094 0.093 0.000 1.035 61 V CA -0.146 62.161 62.300 0.012 0.000 0.896 61 V CB 1.250 33.063 31.823 -0.018 0.000 0.986 61 V HN 1.173 nan 8.190 nan 0.000 0.447 62 A N 3.496 126.323 122.820 0.012 0.000 2.350 62 A HA 0.917 5.236 4.320 -0.002 0.000 0.324 62 A C 0.124 177.704 177.584 -0.007 0.000 1.118 62 A CA -0.337 51.747 52.037 0.079 0.000 0.783 62 A CB 1.350 20.390 19.000 0.067 0.000 1.236 62 A HN 1.272 nan 8.150 nan 0.000 0.457 63 A N 0.904 123.741 122.820 0.028 0.000 2.351 63 A HA 0.437 4.756 4.320 -0.002 0.000 0.257 63 A C 0.666 178.244 177.584 -0.010 0.000 1.087 63 A CA -0.187 51.849 52.037 -0.003 0.000 0.798 63 A CB 0.136 19.143 19.000 0.011 0.000 1.033 63 A HN 0.900 nan 8.150 nan 0.000 0.488 64 Q N -0.284 119.495 119.800 -0.035 0.000 2.432 64 Q HA 0.049 4.388 4.340 -0.002 0.000 0.205 64 Q C -0.145 175.841 176.000 -0.024 0.000 0.945 64 Q CA 0.585 56.360 55.803 -0.046 0.000 0.924 64 Q CB 0.141 28.833 28.738 -0.076 0.000 1.016 64 Q HN 0.726 nan 8.270 nan 0.000 0.503 65 N N -1.140 117.554 118.700 -0.009 0.000 3.545 65 N HA 0.236 4.975 4.740 -0.002 0.000 0.227 65 N C -1.925 173.594 175.510 0.015 0.000 1.380 65 N CA -0.533 52.519 53.050 0.004 0.000 0.892 65 N CB 1.102 39.579 38.487 -0.017 0.000 1.441 65 N HN 0.125 nan 8.380 nan 0.000 0.497 66 C N -1.102 118.219 119.300 0.035 0.000 3.314 66 C HA 0.751 5.210 4.460 -0.002 0.000 0.344 66 C C -1.125 173.935 174.990 0.116 0.000 1.461 66 C CA -0.916 58.139 59.018 0.062 0.000 1.249 66 C CB 0.338 28.108 27.740 0.050 0.000 1.632 66 C HN 0.697 nan 8.230 nan 0.000 0.452 67 Y N 1.346 121.622 120.300 -0.040 0.000 2.654 67 Y HA 0.637 5.186 4.550 -0.001 0.000 0.328 67 Y C 1.403 177.272 175.900 -0.052 0.000 1.174 67 Y CA -0.516 57.523 58.100 -0.102 0.000 1.293 67 Y CB 1.295 39.637 38.460 -0.195 0.000 1.464 67 Y HN 0.850 nan 8.280 nan 0.000 0.559 68 K N 0.408 120.374 120.400 -0.723 0.000 2.387 68 K HA 0.439 4.758 4.320 -0.002 0.000 0.203 68 K C -1.084 175.102 176.600 -0.692 0.000 1.030 68 K CA 0.177 56.135 56.287 -0.549 0.000 1.099 68 K CB 0.045 32.133 32.500 -0.686 0.000 0.863 68 K HN 0.255 nan 8.250 nan 0.000 0.529 69 V N -3.851 115.708 119.914 -0.592 0.000 3.130 69 V HA 0.350 4.469 4.120 -0.002 0.000 0.310 69 V C 0.811 176.767 176.094 -0.230 0.000 1.158 69 V CA -0.854 61.077 62.300 -0.616 0.000 1.029 69 V CB 1.545 33.233 31.823 -0.226 0.000 1.057 69 V HN 0.021 nan 8.190 nan 0.000 0.436 70 T N 0.845 115.347 114.554 -0.085 0.000 2.985 70 T HA 0.208 4.557 4.350 -0.002 0.000 0.266 70 T C 0.609 175.383 174.700 0.123 0.000 1.076 70 T CA 1.120 63.315 62.100 0.159 0.000 1.135 70 T CB -0.577 68.395 68.868 0.174 0.000 0.890 70 T HN 0.784 nan 8.240 nan 0.000 0.480 71 N N -0.787 117.978 118.700 0.109 0.000 2.710 71 N HA 0.578 5.317 4.740 -0.002 0.000 0.257 71 N C -0.658 174.958 175.510 0.177 0.000 1.327 71 N CA -0.110 53.014 53.050 0.123 0.000 0.861 71 N CB 1.990 40.523 38.487 0.077 0.000 1.532 71 N HN 0.405 nan 8.380 nan 0.000 0.499 72 G N -0.850 108.060 108.800 0.184 0.000 2.324 72 G HA2 0.452 4.412 3.960 -0.002 0.000 0.293 72 G HA3 0.452 4.412 3.960 -0.002 0.000 0.293 72 G C -1.625 173.235 174.900 -0.066 0.000 1.297 72 G CA -0.185 45.003 45.100 0.146 0.000 0.853 72 G HN 0.544 nan 8.290 nan 0.000 0.535 73 A N -0.007 122.527 122.820 -0.476 0.000 3.063 73 A HA 0.645 4.964 4.320 -0.002 0.000 0.263 73 A C -0.645 176.353 177.584 -0.976 0.000 1.736 73 A CA -0.081 51.610 52.037 -0.577 0.000 1.408 73 A CB -1.171 17.545 19.000 -0.474 0.000 1.108 73 A HN 0.777 nan 8.150 nan 0.000 0.621 74 F N 0.257 120.148 119.950 -0.098 0.000 2.584 74 F HA 0.202 4.728 4.527 -0.001 0.000 0.328 74 F C 0.714 176.415 175.800 -0.165 0.000 1.407 74 F CA -0.676 57.209 58.000 -0.191 0.000 1.145 74 F CB 0.419 39.216 39.000 -0.338 0.000 1.440 74 F HN 0.118 nan 8.300 nan 0.000 0.580 75 T N 1.168 115.692 114.554 -0.050 0.000 2.849 75 T HA 0.302 4.651 4.350 -0.002 0.000 0.289 75 T C 1.214 175.885 174.700 -0.048 0.000 1.010 75 T CA 1.739 63.810 62.100 -0.049 0.000 1.161 75 T CB 0.303 69.134 68.868 -0.061 0.000 0.989 75 T HN 0.999 nan 8.240 nan 0.000 0.523 76 G N 2.737 111.507 108.800 -0.049 0.000 2.175 76 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.244 76 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.244 76 G C -0.027 174.827 174.900 -0.076 0.000 0.982 76 G CA -0.255 44.805 45.100 -0.067 0.000 0.641 76 G HN 0.624 nan 8.290 nan 0.000 0.527 77 E N 0.060 120.223 120.200 -0.061 0.000 2.232 77 E HA 0.764 5.113 4.350 -0.002 0.000 0.264 77 E C 0.545 177.143 176.600 -0.003 0.000 0.973 77 E CA -0.407 55.956 56.400 -0.061 0.000 0.849 77 E CB 2.065 31.677 29.700 -0.148 0.000 1.198 77 E HN 0.845 nan 8.360 nan 0.000 0.407 78 I N -2.465 118.119 120.570 0.023 0.000 2.828 78 I HA 0.566 4.735 4.170 -0.002 0.000 0.302 78 I C -0.196 175.973 176.117 0.086 0.000 1.101 78 I CA -0.906 60.421 61.300 0.044 0.000 1.031 78 I CB 2.267 40.278 38.000 0.019 0.000 1.231 78 I HN 0.375 nan 8.210 nan 0.000 0.427 79 S N 2.504 118.259 115.700 0.092 0.000 2.651 79 S HA 0.607 5.076 4.470 -0.002 0.000 0.291 79 S C -2.106 172.538 174.600 0.073 0.000 1.141 79 S CA -1.345 56.930 58.200 0.124 0.000 1.027 79 S CB 1.518 64.809 63.200 0.152 0.000 1.043 79 S HN 0.589 nan 8.310 nan 0.000 0.530 80 P HA -0.030 nan 4.420 nan 0.000 0.216 80 P C 1.693 178.970 177.300 -0.039 0.000 1.150 80 P CA 1.769 64.843 63.100 -0.044 0.000 0.843 80 P CB -0.454 31.132 31.700 -0.190 0.000 0.787 81 G N -0.681 108.114 108.800 -0.008 0.000 2.440 81 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 81 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 81 G C 1.446 176.349 174.900 0.006 0.000 1.154 81 G CA 1.026 46.125 45.100 -0.002 0.000 0.767 81 G HN 0.233 nan 8.290 nan 0.000 0.552 82 M N -0.188 119.425 119.600 0.021 0.000 2.175 82 M HA 0.107 4.586 4.480 -0.002 0.000 0.264 82 M C 2.526 178.831 176.300 0.010 0.000 1.063 82 M CA 1.020 56.331 55.300 0.018 0.000 1.119 82 M CB -0.308 32.308 32.600 0.026 0.000 1.377 82 M HN 0.175 nan 8.290 nan 0.000 0.415 83 I N 0.180 120.753 120.570 0.005 0.000 2.179 83 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 83 I C 2.578 178.691 176.117 -0.006 0.000 1.088 83 I CA 1.378 62.680 61.300 0.002 0.000 1.357 83 I CB -0.406 37.594 38.000 0.001 0.000 1.051 83 I HN 0.271 nan 8.210 nan 0.000 0.409 84 K N 0.777 121.164 120.400 -0.022 0.000 2.097 84 K HA -0.268 4.051 4.320 -0.002 0.000 0.206 84 K C 1.732 178.322 176.600 -0.017 0.000 1.049 84 K CA 1.986 58.254 56.287 -0.032 0.000 0.933 84 K CB -0.106 32.363 32.500 -0.051 0.000 0.717 84 K HN 0.188 nan 8.250 nan 0.000 0.442 85 D N -0.400 119.995 120.400 -0.008 0.000 2.263 85 D HA -0.123 4.516 4.640 -0.002 0.000 0.208 85 D C 0.989 177.293 176.300 0.006 0.000 0.971 85 D CA 0.857 54.856 54.000 -0.001 0.000 0.867 85 D CB 0.042 40.844 40.800 0.004 0.000 0.929 85 D HN 0.258 nan 8.370 nan 0.000 0.492 86 C N -0.725 118.580 119.300 0.009 0.000 2.626 86 C HA 0.490 4.950 4.460 -0.002 0.000 0.266 86 C C 1.882 176.881 174.990 0.015 0.000 1.317 86 C CA 0.437 59.466 59.018 0.018 0.000 1.716 86 C CB -0.888 26.867 27.740 0.025 0.000 1.819 86 C HN 0.626 nan 8.230 nan 0.000 0.578 87 G N 0.425 109.229 108.800 0.005 0.000 2.157 87 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.248 87 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.248 87 G C 0.132 175.037 174.900 0.007 0.000 0.979 87 G CA 0.203 45.305 45.100 0.003 0.000 0.650 87 G HN 0.885 nan 8.290 nan 0.000 0.529 88 A N 0.063 122.889 122.820 0.011 0.000 2.371 88 A HA 0.754 5.074 4.320 -0.002 0.000 0.257 88 A C 1.354 178.941 177.584 0.006 0.000 1.089 88 A CA 1.225 53.278 52.037 0.027 0.000 0.794 88 A CB 0.547 19.566 19.000 0.031 0.000 1.029 88 A HN 1.428 nan 8.150 nan 0.000 0.488 89 T N -2.565 112.004 114.554 0.025 0.000 3.040 89 T HA 0.314 4.663 4.350 -0.002 0.000 0.266 89 T C -0.301 174.228 174.700 -0.286 0.000 1.005 89 T CA -0.123 61.898 62.100 -0.132 0.000 0.906 89 T CB -0.240 68.520 68.868 -0.180 0.000 1.082 89 T HN 0.564 nan 8.240 nan 0.000 0.531 90 W N 0.098 121.396 121.300 -0.002 0.000 3.031 90 W HA 0.745 5.404 4.660 -0.002 0.000 0.337 90 W C -1.330 175.181 176.519 -0.013 0.000 1.187 90 W CA -1.077 56.273 57.345 0.008 0.000 1.166 90 W CB 1.992 31.485 29.460 0.054 0.000 1.437 90 W HN -0.053 nan 8.180 nan 0.000 0.551 91 V N 2.537 122.613 119.914 0.271 0.000 2.760 91 V HA 0.627 4.746 4.120 -0.002 0.000 0.309 91 V C -1.339 174.843 176.094 0.148 0.000 1.077 91 V CA -0.998 61.392 62.300 0.149 0.000 0.910 91 V CB 1.964 33.827 31.823 0.066 0.000 1.008 91 V HN 0.322 nan 8.190 nan 0.000 0.424 92 V N 7.816 127.787 119.914 0.094 0.000 2.488 92 V HA 0.445 4.564 4.120 -0.002 0.000 0.277 92 V C 0.029 176.163 176.094 0.066 0.000 1.046 92 V CA -0.094 62.253 62.300 0.078 0.000 0.986 92 V CB 0.974 32.833 31.823 0.059 0.000 0.989 92 V HN 0.672 nan 8.190 nan 0.000 0.475 93 L N 3.623 124.883 121.223 0.061 0.000 2.381 93 L HA 0.746 5.085 4.340 -0.002 0.000 0.268 93 L C 0.986 177.879 176.870 0.038 0.000 0.997 93 L CA -0.355 54.509 54.840 0.041 0.000 0.818 93 L CB 1.928 43.996 42.059 0.014 0.000 1.310 93 L HN 0.824 nan 8.230 nan 0.000 0.416 94 G N 0.277 109.097 108.800 0.033 0.000 2.143 94 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.248 94 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.248 94 G C 0.315 175.219 174.900 0.006 0.000 0.991 94 G CA 0.072 45.175 45.100 0.005 0.000 0.689 94 G HN 0.798 nan 8.290 nan 0.000 0.522 95 H N 1.259 120.318 119.070 -0.018 0.000 2.948 95 H HA 0.218 4.774 4.556 -0.002 0.000 0.351 95 H C 2.119 177.432 175.328 -0.025 0.000 1.079 95 H CA 1.193 57.233 56.048 -0.012 0.000 1.407 95 H CB 0.901 30.667 29.762 0.007 0.000 1.373 95 H HN 0.408 nan 8.280 nan 0.000 0.605 96 S N 3.091 118.514 115.700 -0.460 0.000 2.387 96 S HA -0.220 4.249 4.470 -0.002 0.000 0.230 96 S C 1.582 176.222 174.600 0.067 0.000 1.035 96 S CA 1.682 59.800 58.200 -0.138 0.000 1.014 96 S CB -0.162 62.961 63.200 -0.129 0.000 0.836 96 S HN 0.768 nan 8.310 nan 0.000 0.466 97 E N 0.792 121.186 120.200 0.323 0.000 2.106 97 E HA -0.016 4.333 4.350 -0.002 0.000 0.192 97 E C 2.502 179.264 176.600 0.270 0.000 0.984 97 E CA 0.807 57.374 56.400 0.279 0.000 0.806 97 E CB -0.015 29.884 29.700 0.331 0.000 0.750 97 E HN 0.336 nan 8.360 nan 0.000 0.458 98 R N 0.664 121.333 120.500 0.280 0.000 2.075 98 R HA -0.017 4.322 4.340 -0.002 0.000 0.232 98 R C 2.170 178.522 176.300 0.086 0.000 1.126 98 R CA 1.109 57.357 56.100 0.247 0.000 0.963 98 R CB -0.463 29.925 30.300 0.146 0.000 0.858 98 R HN 0.189 nan 8.270 nan 0.000 0.435 99 R N -0.393 120.035 120.500 -0.119 0.000 2.073 99 R HA -0.036 4.303 4.340 -0.002 0.000 0.229 99 R C 1.706 177.785 176.300 -0.369 0.000 1.120 99 R CA 1.127 57.013 56.100 -0.357 0.000 0.967 99 R CB -0.111 29.730 30.300 -0.764 0.000 0.862 99 R HN 0.393 nan 8.270 nan 0.000 0.436 100 H N -1.390 117.692 119.070 0.019 0.000 2.750 100 H HA 0.185 4.740 4.556 -0.002 0.000 0.263 100 H C 1.825 177.102 175.328 -0.086 0.000 0.964 100 H CA 0.356 56.390 56.048 -0.023 0.000 1.205 100 H CB 0.676 30.423 29.762 -0.025 0.000 1.454 100 H HN -0.033 nan 8.280 nan 0.000 0.503 101 V N -0.213 119.648 119.914 -0.088 0.000 2.672 101 V HA -0.036 4.083 4.120 -0.002 0.000 0.242 101 V C 1.160 176.931 176.094 -0.538 0.000 1.059 101 V CA 1.069 63.136 62.300 -0.389 0.000 1.081 101 V CB -0.163 31.266 31.823 -0.657 0.000 0.752 101 V HN 0.105 nan 8.190 nan 0.000 0.472 102 F N 0.586 120.550 119.950 0.024 0.000 2.653 102 F HA 0.541 5.067 4.527 -0.002 0.000 0.304 102 F C 1.745 177.550 175.800 0.009 0.000 1.092 102 F CA 0.283 58.292 58.000 0.015 0.000 1.279 102 F CB 0.035 39.041 39.000 0.011 0.000 1.044 102 F HN 0.226 nan 8.300 nan 0.000 0.564 103 G N 0.846 109.703 108.800 0.096 0.000 2.160 103 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.251 103 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.251 103 G C 0.052 174.986 174.900 0.057 0.000 1.008 103 G CA -0.224 44.916 45.100 0.065 0.000 0.724 103 G HN 0.400 nan 8.290 nan 0.000 0.514 104 E N 1.116 121.345 120.200 0.049 0.000 2.324 104 E HA 0.388 4.737 4.350 -0.002 0.000 0.271 104 E C 1.036 177.634 176.600 -0.003 0.000 1.028 104 E CA 0.412 56.832 56.400 0.033 0.000 0.890 104 E CB 0.755 30.476 29.700 0.035 0.000 1.004 104 E HN 0.557 nan 8.360 nan 0.000 0.431 105 S N 2.486 118.191 115.700 0.008 0.000 2.617 105 S HA 0.072 4.541 4.470 -0.002 0.000 0.269 105 S C 0.748 175.343 174.600 -0.009 0.000 1.292 105 S CA -0.791 57.411 58.200 0.003 0.000 1.010 105 S CB 1.278 64.485 63.200 0.012 0.000 0.944 105 S HN 0.442 nan 8.310 nan 0.000 0.536 106 D N 0.847 121.245 120.400 -0.004 0.000 2.133 106 D HA -0.179 4.460 4.640 -0.002 0.000 0.195 106 D C 1.705 177.996 176.300 -0.015 0.000 0.997 106 D CA 1.744 55.739 54.000 -0.008 0.000 0.840 106 D CB -0.150 40.652 40.800 0.004 0.000 0.947 106 D HN 0.893 nan 8.370 nan 0.000 0.452 107 E N 0.295 120.489 120.200 -0.011 0.000 2.051 107 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 107 E C 2.254 178.829 176.600 -0.041 0.000 0.991 107 E CA 0.531 56.919 56.400 -0.020 0.000 0.799 107 E CB -0.066 29.626 29.700 -0.012 0.000 0.748 107 E HN 0.077 nan 8.360 nan 0.000 0.449 108 L N 0.993 122.192 121.223 -0.040 0.000 2.046 108 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 108 L C 2.125 178.949 176.870 -0.077 0.000 1.077 108 L CA 1.395 56.193 54.840 -0.070 0.000 0.747 108 L CB -0.387 41.649 42.059 -0.038 0.000 0.896 108 L HN 0.245 nan 8.230 nan 0.000 0.432 109 I N -0.009 120.532 120.570 -0.049 0.000 2.226 109 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 109 I C 2.581 178.665 176.117 -0.056 0.000 1.100 109 I CA 1.424 62.697 61.300 -0.046 0.000 1.374 109 I CB -2.267 35.713 38.000 -0.033 0.000 1.057 109 I HN 0.399 nan 8.210 nan 0.000 0.413 110 G N 0.201 108.970 108.800 -0.052 0.000 2.418 110 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 110 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 110 G C 1.587 176.447 174.900 -0.067 0.000 1.158 110 G CA 0.418 45.486 45.100 -0.055 0.000 0.771 110 G HN 0.439 nan 8.290 nan 0.000 0.545 111 Q N 0.027 119.777 119.800 -0.082 0.000 2.119 111 Q HA -0.027 4.312 4.340 -0.002 0.000 0.201 111 Q C 2.589 178.528 176.000 -0.102 0.000 0.972 111 Q CA 1.198 56.939 55.803 -0.103 0.000 0.847 111 Q CB -0.095 28.552 28.738 -0.153 0.000 0.903 111 Q HN 0.420 nan 8.270 nan 0.000 0.433 112 K N -0.020 120.312 120.400 -0.113 0.000 2.057 112 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 112 K C 2.104 178.674 176.600 -0.050 0.000 1.050 112 K CA 1.165 57.403 56.287 -0.083 0.000 0.935 112 K CB -0.060 32.392 32.500 -0.081 0.000 0.715 112 K HN 0.012 nan 8.250 nan 0.000 0.439 113 V N 1.604 121.480 119.914 -0.064 0.000 2.255 113 V HA -0.296 3.824 4.120 -0.002 0.000 0.247 113 V C 2.397 178.436 176.094 -0.092 0.000 1.051 113 V CA 2.171 64.422 62.300 -0.081 0.000 1.018 113 V CB -0.747 31.017 31.823 -0.098 0.000 0.641 113 V HN 0.376 nan 8.190 nan 0.000 0.445 114 A N -0.614 122.161 122.820 -0.075 0.000 1.902 114 A HA -0.312 4.007 4.320 -0.002 0.000 0.217 114 A C 2.135 179.696 177.584 -0.038 0.000 1.181 114 A CA 2.431 54.428 52.037 -0.066 0.000 0.623 114 A CB -0.841 18.131 19.000 -0.047 0.000 0.818 114 A HN 0.751 nan 8.150 nan 0.000 0.443 115 H N -0.115 118.890 119.070 -0.108 0.000 2.357 115 H HA 0.128 4.683 4.556 -0.002 0.000 0.301 115 H C 2.163 177.438 175.328 -0.088 0.000 1.082 115 H CA 1.709 57.697 56.048 -0.100 0.000 1.342 115 H CB -0.355 29.334 29.762 -0.121 0.000 1.389 115 H HN 0.365 nan 8.280 nan 0.000 0.511 116 A N 0.642 123.323 122.820 -0.232 0.000 1.908 116 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 116 A C 2.556 180.003 177.584 -0.230 0.000 1.181 116 A CA 1.592 53.479 52.037 -0.250 0.000 0.627 116 A CB -0.936 17.988 19.000 -0.127 0.000 0.818 116 A HN 0.478 nan 8.150 nan 0.000 0.445 117 L N 0.342 121.455 121.223 -0.184 0.000 2.093 117 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 117 L C 2.986 179.755 176.870 -0.167 0.000 1.085 117 L CA 1.520 56.256 54.840 -0.172 0.000 0.755 117 L CB -0.448 41.513 42.059 -0.165 0.000 0.904 117 L HN 0.626 nan 8.230 nan 0.000 0.435 118 S N -0.919 114.680 115.700 -0.168 0.000 2.442 118 S HA -0.148 4.321 4.470 -0.002 0.000 0.236 118 S C 1.559 176.064 174.600 -0.159 0.000 1.007 118 S CA 0.905 59.024 58.200 -0.135 0.000 0.965 118 S CB -0.194 62.958 63.200 -0.081 0.000 0.773 118 S HN 0.412 nan 8.310 nan 0.000 0.504 119 E N 0.617 120.674 120.200 -0.238 0.000 2.463 119 E HA 0.236 4.585 4.350 -0.002 0.000 0.193 119 E C 1.209 177.713 176.600 -0.160 0.000 1.041 119 E CA 0.474 56.748 56.400 -0.210 0.000 0.879 119 E CB 0.224 29.742 29.700 -0.304 0.000 0.997 119 E HN 0.724 nan 8.360 nan 0.000 0.478 120 G N 1.461 110.165 108.800 -0.160 0.000 2.141 120 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.242 120 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.242 120 G C 0.267 175.055 174.900 -0.188 0.000 0.982 120 G CA 0.066 45.075 45.100 -0.152 0.000 0.662 120 G HN 0.204 nan 8.290 nan 0.000 0.527 121 L N 0.535 121.638 121.223 -0.199 0.000 2.421 121 L HA 0.642 4.981 4.340 -0.002 0.000 0.263 121 L C 1.426 178.116 176.870 -0.300 0.000 1.122 121 L CA -0.266 54.435 54.840 -0.230 0.000 0.804 121 L CB 1.041 43.007 42.059 -0.155 0.000 1.150 121 L HN 0.202 nan 8.230 nan 0.000 0.457 122 G N 0.863 109.365 108.800 -0.497 0.000 2.476 122 G HA2 0.499 4.458 3.960 -0.002 0.000 0.286 122 G HA3 0.499 4.458 3.960 -0.002 0.000 0.286 122 G C -0.924 173.965 174.900 -0.018 0.000 1.177 122 G CA -0.306 44.453 45.100 -0.567 0.000 0.870 122 G HN 0.310 nan 8.290 nan 0.000 0.528 123 V N 1.666 121.689 119.914 0.182 0.000 2.531 123 V HA 0.334 4.453 4.120 -0.002 0.000 0.301 123 V C -0.209 176.059 176.094 0.291 0.000 1.034 123 V CA -0.523 61.909 62.300 0.219 0.000 0.865 123 V CB 1.749 33.591 31.823 0.032 0.000 0.995 123 V HN 0.620 nan 8.190 nan 0.000 0.424 124 I N 4.517 125.214 120.570 0.213 0.000 2.287 124 I HA 0.543 4.712 4.170 -0.002 0.000 0.290 124 I C 0.600 176.738 176.117 0.037 0.000 1.069 124 I CA -0.131 61.194 61.300 0.042 0.000 1.237 124 I CB 1.169 39.157 38.000 -0.020 0.000 1.418 124 I HN 0.680 nan 8.210 nan 0.000 0.481 125 A N 6.311 129.141 122.820 0.017 0.000 2.260 125 A HA 0.546 4.865 4.320 -0.002 0.000 0.308 125 A C -0.339 177.249 177.584 0.006 0.000 1.254 125 A CA -0.365 51.679 52.037 0.011 0.000 0.874 125 A CB 0.266 19.265 19.000 -0.002 0.000 1.153 125 A HN 0.759 nan 8.150 nan 0.000 0.527 126 C N 3.307 122.607 119.300 0.001 0.000 2.341 126 C HA 0.762 5.221 4.460 -0.002 0.000 0.338 126 C C 0.404 175.384 174.990 -0.017 0.000 1.257 126 C CA -0.448 58.558 59.018 -0.021 0.000 1.883 126 C CB -0.589 27.115 27.740 -0.060 0.000 2.334 126 C HN 0.785 nan 8.230 nan 0.000 0.524 127 I N 0.423 120.996 120.570 0.006 0.000 3.074 127 I HA 1.044 5.213 4.170 -0.002 0.000 0.310 127 I C -0.171 175.998 176.117 0.087 0.000 1.153 127 I CA -0.524 60.807 61.300 0.052 0.000 0.993 127 I CB 2.352 40.397 38.000 0.075 0.000 1.237 127 I HN 0.833 nan 8.210 nan 0.000 0.443 128 G N 2.014 110.901 108.800 0.145 0.000 2.376 128 G HA2 0.325 4.284 3.960 -0.002 0.000 0.302 128 G HA3 0.325 4.284 3.960 -0.002 0.000 0.302 128 G C -2.000 173.021 174.900 0.201 0.000 1.586 128 G CA -0.696 44.513 45.100 0.182 0.000 0.907 128 G HN 0.988 nan 8.290 nan 0.000 0.655 129 E N 1.384 121.751 120.200 0.279 0.000 2.242 129 E HA 0.482 4.831 4.350 -0.002 0.000 0.275 129 E C -0.381 176.331 176.600 0.186 0.000 1.002 129 E CA -0.447 56.072 56.400 0.198 0.000 0.841 129 E CB 1.895 31.692 29.700 0.162 0.000 1.109 129 E HN 0.470 nan 8.360 nan 0.000 0.394 130 K N 1.524 121.941 120.400 0.029 0.000 2.120 130 K HA 0.089 4.408 4.320 -0.002 0.000 0.245 130 K C 1.128 177.783 176.600 0.092 0.000 1.024 130 K CA -0.622 55.647 56.287 -0.029 0.000 0.906 130 K CB 0.671 33.059 32.500 -0.187 0.000 1.051 130 K HN 0.340 nan 8.250 nan 0.000 0.491 131 L N 2.163 123.447 121.223 0.100 0.000 2.013 131 L HA -0.266 4.073 4.340 -0.002 0.000 0.212 131 L C 1.763 178.656 176.870 0.037 0.000 1.073 131 L CA 2.198 57.111 54.840 0.122 0.000 0.753 131 L CB -0.635 41.483 42.059 0.098 0.000 0.890 131 L HN 0.830 nan 8.230 nan 0.000 0.432 132 D N -1.392 119.012 120.400 0.006 0.000 2.178 132 D HA -0.225 4.414 4.640 -0.002 0.000 0.201 132 D C 1.757 178.045 176.300 -0.020 0.000 0.980 132 D CA 1.592 55.587 54.000 -0.009 0.000 0.842 132 D CB -0.494 40.300 40.800 -0.011 0.000 0.948 132 D HN 0.580 nan 8.370 nan 0.000 0.472 133 E N 0.077 120.266 120.200 -0.020 0.000 2.046 133 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 133 E C 2.253 178.813 176.600 -0.067 0.000 0.982 133 E CA 0.730 57.112 56.400 -0.030 0.000 0.800 133 E CB -0.059 29.635 29.700 -0.010 0.000 0.756 133 E HN 0.220 nan 8.360 nan 0.000 0.449 134 R N 1.460 121.905 120.500 -0.092 0.000 2.081 134 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 134 R C 1.812 178.009 176.300 -0.172 0.000 1.131 134 R CA 1.580 57.550 56.100 -0.217 0.000 0.960 134 R CB 0.018 30.070 30.300 -0.415 0.000 0.856 134 R HN 0.122 nan 8.270 nan 0.000 0.436 135 E N -0.476 119.662 120.200 -0.105 0.000 2.338 135 E HA -0.103 4.246 4.350 -0.002 0.000 0.197 135 E C 1.317 177.879 176.600 -0.064 0.000 1.007 135 E CA 0.773 57.127 56.400 -0.077 0.000 0.849 135 E CB 0.157 29.834 29.700 -0.038 0.000 0.774 135 E HN 0.489 nan 8.360 nan 0.000 0.506 136 A N 0.283 123.066 122.820 -0.061 0.000 2.275 136 A HA 0.297 4.616 4.320 -0.002 0.000 0.212 136 A C 1.606 179.153 177.584 -0.062 0.000 1.201 136 A CA 0.622 52.629 52.037 -0.050 0.000 0.843 136 A CB -0.085 18.893 19.000 -0.037 0.000 0.873 136 A HN 0.272 nan 8.150 nan 0.000 0.492 137 G N 0.211 108.958 108.800 -0.087 0.000 2.160 137 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.251 137 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.251 137 G C 0.505 175.347 174.900 -0.096 0.000 1.008 137 G CA 0.515 45.557 45.100 -0.097 0.000 0.724 137 G HN 1.360 nan 8.290 nan 0.000 0.514 138 I N -3.406 117.109 120.570 -0.093 0.000 3.877 138 I HA 0.358 4.527 4.170 -0.002 0.000 0.332 138 I C 1.681 177.735 176.117 -0.105 0.000 1.525 138 I CA 0.356 61.604 61.300 -0.086 0.000 1.146 138 I CB -0.075 37.893 38.000 -0.053 0.000 1.137 138 I HN -0.092 nan 8.210 nan 0.000 0.424 139 T N 1.336 115.812 114.554 -0.130 0.000 2.592 139 T HA -0.300 4.049 4.350 -0.002 0.000 0.267 139 T C 1.636 176.221 174.700 -0.192 0.000 1.060 139 T CA 2.674 64.697 62.100 -0.129 0.000 1.167 139 T CB -0.194 68.580 68.868 -0.158 0.000 0.863 139 T HN 0.683 nan 8.240 nan 0.000 0.431 140 E N 0.727 120.750 120.200 -0.295 0.000 2.051 140 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 140 E C 2.311 178.554 176.600 -0.594 0.000 0.991 140 E CA 1.346 57.392 56.400 -0.589 0.000 0.799 140 E CB -0.126 29.226 29.700 -0.580 0.000 0.748 140 E HN 0.434 nan 8.360 nan 0.000 0.449 141 K N 0.165 120.397 120.400 -0.279 0.000 2.032 141 K HA -0.159 4.160 4.320 -0.002 0.000 0.209 141 K C 2.081 178.656 176.600 -0.042 0.000 1.048 141 K CA 1.624 57.850 56.287 -0.101 0.000 0.927 141 K CB -0.057 32.420 32.500 -0.040 0.000 0.712 141 K HN 0.059 nan 8.250 nan 0.000 0.441 142 V N 1.107 120.987 119.914 -0.055 0.000 2.295 142 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 142 V C 2.342 178.442 176.094 0.011 0.000 1.049 142 V CA 1.850 64.149 62.300 -0.002 0.000 1.024 142 V CB -0.165 31.666 31.823 0.013 0.000 0.648 142 V HN 0.457 nan 8.190 nan 0.000 0.447 143 V N -3.288 116.613 119.914 -0.022 0.000 2.667 143 V HA -0.116 4.003 4.120 -0.002 0.000 0.252 143 V C 2.319 178.449 176.094 0.059 0.000 1.065 143 V CA 1.491 63.807 62.300 0.026 0.000 1.083 143 V CB -1.001 30.842 31.823 0.034 0.000 0.692 143 V HN 0.326 nan 8.190 nan 0.000 0.468 144 F N 1.451 121.300 119.950 -0.167 0.000 2.146 144 F HA 0.065 4.591 4.527 -0.002 0.000 0.298 144 F C 2.534 178.161 175.800 -0.289 0.000 1.096 144 F CA 1.732 59.534 58.000 -0.330 0.000 1.275 144 F CB -1.004 37.956 39.000 -0.066 0.000 1.008 144 F HN 0.335 nan 8.300 nan 0.000 0.480 145 E N 0.515 120.766 120.200 0.085 0.000 2.077 145 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 145 E C 2.090 178.676 176.600 -0.023 0.000 0.989 145 E CA 1.415 57.840 56.400 0.042 0.000 0.800 145 E CB -0.301 29.435 29.700 0.060 0.000 0.746 145 E HN 0.445 nan 8.360 nan 0.000 0.452 146 Q N -0.810 118.972 119.800 -0.030 0.000 2.079 146 Q HA -0.096 4.243 4.340 -0.002 0.000 0.200 146 Q C 2.149 178.085 176.000 -0.107 0.000 0.974 146 Q CA 1.884 57.664 55.803 -0.038 0.000 0.840 146 Q CB -0.105 28.632 28.738 -0.002 0.000 0.898 146 Q HN 0.279 nan 8.270 nan 0.000 0.430 147 T N 1.087 115.504 114.554 -0.227 0.000 2.821 147 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 147 T C 1.686 176.103 174.700 -0.472 0.000 1.046 147 T CA 1.380 63.241 62.100 -0.398 0.000 1.139 147 T CB -0.110 68.342 68.868 -0.693 0.000 0.871 147 T HN 0.247 nan 8.240 nan 0.000 0.454 148 K N 0.883 121.002 120.400 -0.468 0.000 2.057 148 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 148 K C 2.153 178.773 176.600 0.033 0.000 1.049 148 K CA 1.094 57.332 56.287 -0.082 0.000 0.931 148 K CB -0.321 32.261 32.500 0.136 0.000 0.714 148 K HN 0.125 nan 8.250 nan 0.000 0.440 149 V N 1.453 121.361 119.914 -0.011 0.000 2.343 149 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 149 V C 2.271 178.361 176.094 -0.007 0.000 1.051 149 V CA 1.802 64.104 62.300 0.004 0.000 1.036 149 V CB -0.329 31.490 31.823 -0.007 0.000 0.654 149 V HN 0.320 nan 8.190 nan 0.000 0.451 150 I N 0.477 121.031 120.570 -0.027 0.000 2.127 150 I HA -0.269 3.900 4.170 -0.002 0.000 0.241 150 I C 2.658 178.752 176.117 -0.039 0.000 1.075 150 I CA 1.711 62.984 61.300 -0.046 0.000 1.334 150 I CB -0.607 37.373 38.000 -0.034 0.000 1.040 150 I HN 0.277 nan 8.210 nan 0.000 0.405 151 A N 0.114 123.003 122.820 0.116 0.000 1.940 151 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 151 A C 1.864 179.552 177.584 0.174 0.000 1.176 151 A CA 2.057 54.282 52.037 0.314 0.000 0.631 151 A CB -0.603 18.809 19.000 0.686 0.000 0.814 151 A HN 0.369 nan 8.150 nan 0.000 0.446 152 D N -0.012 120.463 120.400 0.126 0.000 2.350 152 D HA -0.052 4.587 4.640 -0.002 0.000 0.216 152 D C 0.808 177.115 176.300 0.011 0.000 0.968 152 D CA 0.629 54.677 54.000 0.081 0.000 0.894 152 D CB -0.168 40.676 40.800 0.074 0.000 0.909 152 D HN 0.434 nan 8.370 nan 0.000 0.520 153 N N -0.091 118.585 118.700 -0.039 0.000 2.204 153 N HA 0.053 4.792 4.740 -0.002 0.000 0.219 153 N C -0.648 174.764 175.510 -0.164 0.000 1.151 153 N CA 0.058 53.057 53.050 -0.086 0.000 0.867 153 N CB 2.123 40.561 38.487 -0.081 0.000 1.043 153 N HN -0.053 nan 8.380 nan 0.000 0.516 154 V N 1.530 121.305 119.914 -0.231 0.000 2.409 154 V HA 0.262 4.381 4.120 -0.002 0.000 0.291 154 V C 0.909 176.839 176.094 -0.274 0.000 1.020 154 V CA -0.559 61.489 62.300 -0.420 0.000 0.848 154 V CB 2.408 33.631 31.823 -1.000 0.000 0.990 154 V HN -0.051 nan 8.190 nan 0.000 0.430 155 K N 1.679 121.959 120.400 -0.201 0.000 2.276 155 K HA 0.164 4.483 4.320 -0.002 0.000 0.198 155 K C 0.023 176.589 176.600 -0.057 0.000 1.052 155 K CA 0.368 56.604 56.287 -0.084 0.000 0.984 155 K CB 0.517 32.982 32.500 -0.058 0.000 0.836 155 K HN 0.664 nan 8.250 nan 0.000 0.490 156 D N -0.862 119.461 120.400 -0.129 0.000 2.421 156 D HA 0.099 4.738 4.640 -0.002 0.000 0.254 156 D C -0.217 176.042 176.300 -0.068 0.000 1.238 156 D CA -0.553 53.425 54.000 -0.037 0.000 0.919 156 D CB 0.282 41.059 40.800 -0.039 0.000 1.152 156 D HN -0.096 nan 8.370 nan 0.000 0.552 157 W N 2.215 123.519 121.300 0.007 0.000 2.825 157 W HA -0.047 4.612 4.660 -0.001 0.000 0.243 157 W C 2.406 178.936 176.519 0.018 0.000 1.293 157 W CA 0.700 58.055 57.345 0.016 0.000 1.403 157 W CB 0.051 29.526 29.460 0.024 0.000 1.134 157 W HN 0.496 nan 8.180 nan 0.000 0.666 158 S N 0.114 115.925 115.700 0.185 0.000 2.442 158 S HA -0.150 4.319 4.470 -0.002 0.000 0.236 158 S C 1.462 176.114 174.600 0.087 0.000 1.007 158 S CA 0.932 59.209 58.200 0.128 0.000 0.965 158 S CB -0.222 63.025 63.200 0.077 0.000 0.773 158 S HN 0.176 nan 8.310 nan 0.000 0.504 159 K N 1.037 121.449 120.400 0.020 0.000 2.397 159 K HA 0.384 4.703 4.320 -0.002 0.000 0.202 159 K C -0.485 176.120 176.600 0.007 0.000 1.022 159 K CA 0.000 56.243 56.287 -0.074 0.000 1.141 159 K CB 0.782 33.183 32.500 -0.164 0.000 0.857 159 K HN 0.306 nan 8.250 nan 0.000 0.514 160 V N 1.293 121.275 119.914 0.114 0.000 2.680 160 V HA 0.378 4.497 4.120 -0.002 0.000 0.309 160 V C -0.348 175.860 176.094 0.190 0.000 1.052 160 V CA -0.991 61.392 62.300 0.137 0.000 0.908 160 V CB 2.465 34.270 31.823 -0.030 0.000 1.001 160 V HN -0.216 nan 8.190 nan 0.000 0.431 161 V N 5.299 125.262 119.914 0.082 0.000 2.540 161 V HA 0.504 4.623 4.120 -0.002 0.000 0.302 161 V C -0.348 175.711 176.094 -0.059 0.000 1.035 161 V CA -0.562 61.660 62.300 -0.130 0.000 0.873 161 V CB 1.917 33.352 31.823 -0.647 0.000 0.992 161 V HN 0.634 nan 8.190 nan 0.000 0.428 162 L N 3.867 125.083 121.223 -0.012 0.000 2.307 162 L HA 0.820 5.159 4.340 -0.002 0.000 0.282 162 L C 0.288 177.135 176.870 -0.039 0.000 1.051 162 L CA -0.390 54.457 54.840 0.011 0.000 0.804 162 L CB 1.621 43.713 42.059 0.055 0.000 1.197 162 L HN 0.759 nan 8.230 nan 0.000 0.431 163 A N 3.125 125.934 122.820 -0.017 0.000 2.311 163 A HA 0.445 4.764 4.320 -0.002 0.000 0.306 163 A C -1.414 176.187 177.584 0.029 0.000 1.189 163 A CA -0.402 51.634 52.037 -0.002 0.000 0.791 163 A CB 0.733 19.726 19.000 -0.012 0.000 1.172 163 A HN 0.565 nan 8.150 nan 0.000 0.481 164 Y N 2.047 122.305 120.300 -0.071 0.000 2.350 164 Y HA 0.474 5.023 4.550 -0.001 0.000 0.340 164 Y C -0.101 175.780 175.900 -0.031 0.000 1.006 164 Y CA -0.482 57.598 58.100 -0.034 0.000 1.166 164 Y CB 0.862 39.305 38.460 -0.028 0.000 1.168 164 Y HN 0.678 nan 8.280 nan 0.000 0.502 165 E N 8.715 128.479 120.200 -0.726 0.000 2.129 165 E HA 0.240 4.590 4.350 -0.002 0.000 0.268 165 E C -2.572 173.463 176.600 -0.941 0.000 0.900 165 E CA -2.358 53.598 56.400 -0.739 0.000 0.755 165 E CB 1.253 30.688 29.700 -0.441 0.000 1.117 165 E HN 0.449 nan 8.360 nan 0.000 0.410 166 P HA 0.015 nan 4.420 nan 0.000 0.244 166 P C 0.813 177.670 177.300 -0.738 0.000 1.769 166 P CA 0.014 62.689 63.100 -0.709 0.000 1.102 166 P CB 0.331 31.649 31.700 -0.636 0.000 1.937 167 V N 2.476 122.182 119.914 -0.346 0.000 2.407 167 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 167 V C 2.367 178.346 176.094 -0.191 0.000 1.055 167 V CA 1.734 63.895 62.300 -0.231 0.000 1.049 167 V CB -1.460 30.292 31.823 -0.118 0.000 0.662 167 V HN 0.542 nan 8.190 nan 0.000 0.455 168 W N 1.279 122.537 121.300 -0.071 0.000 2.359 168 W HA -0.141 4.518 4.660 -0.002 0.000 0.275 168 W C 1.885 178.392 176.519 -0.021 0.000 1.217 168 W CA 1.161 58.481 57.345 -0.041 0.000 1.196 168 W CB -0.980 28.475 29.460 -0.008 0.000 1.129 168 W HN 0.329 nan 8.180 nan 0.000 0.566 169 A N 0.628 123.053 122.820 -0.659 0.000 2.238 169 A HA 0.208 4.527 4.320 -0.002 0.000 0.210 169 A C 0.733 178.150 177.584 -0.279 0.000 1.179 169 A CA -0.129 51.573 52.037 -0.558 0.000 0.827 169 A CB -0.455 17.953 19.000 -0.987 0.000 0.856 169 A HN 0.096 nan 8.150 nan 0.000 0.488 170 I N 0.692 121.126 120.570 -0.227 0.000 2.452 170 I HA 0.459 4.628 4.170 -0.002 0.000 0.287 170 I C 1.362 177.435 176.117 -0.073 0.000 1.079 170 I CA 0.785 62.002 61.300 -0.137 0.000 1.387 170 I CB 0.212 38.139 38.000 -0.122 0.000 1.404 170 I HN 0.478 nan 8.210 nan 0.000 0.522 171 G N 4.084 112.851 108.800 -0.054 0.000 2.166 171 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.260 171 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.260 171 G C 0.943 175.834 174.900 -0.015 0.000 0.986 171 G CA 0.806 45.889 45.100 -0.029 0.000 0.683 171 G HN 0.618 nan 8.290 nan 0.000 0.527 172 T N -0.880 113.666 114.554 -0.014 0.000 3.023 172 T HA 0.433 4.782 4.350 -0.002 0.000 0.249 172 T C 1.892 176.610 174.700 0.030 0.000 1.050 172 T CA 1.799 63.909 62.100 0.016 0.000 1.088 172 T CB -0.016 68.875 68.868 0.038 0.000 0.946 172 T HN 1.948 nan 8.240 nan 0.000 0.480 173 G N 2.442 111.254 108.800 0.020 0.000 2.141 173 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.164 173 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.164 173 G C -0.235 174.692 174.900 0.046 0.000 1.009 173 G CA -0.297 44.821 45.100 0.030 0.000 0.677 173 G HN 0.504 nan 8.290 nan 0.000 0.508 174 K N -0.318 120.103 120.400 0.036 0.000 2.536 174 K HA 0.752 5.071 4.320 -0.002 0.000 0.269 174 K C -1.213 175.371 176.600 -0.027 0.000 0.965 174 K CA -0.775 55.541 56.287 0.048 0.000 0.860 174 K CB 1.586 34.181 32.500 0.158 0.000 1.423 174 K HN 0.039 nan 8.250 nan 0.000 0.438 175 T N 0.784 115.338 114.554 -0.001 0.000 2.855 175 T HA 0.517 4.866 4.350 -0.002 0.000 0.281 175 T C -0.358 174.356 174.700 0.023 0.000 1.007 175 T CA -0.477 61.605 62.100 -0.031 0.000 1.009 175 T CB 1.455 70.329 68.868 0.010 0.000 0.983 175 T HN 0.676 nan 8.240 nan 0.000 0.455 176 A N 2.745 125.552 122.820 -0.023 0.000 2.445 176 A HA 0.518 4.837 4.320 -0.002 0.000 0.242 176 A C 1.006 178.690 177.584 0.168 0.000 1.075 176 A CA -0.431 51.718 52.037 0.186 0.000 0.777 176 A CB -0.187 18.959 19.000 0.242 0.000 1.013 176 A HN 0.885 nan 8.150 nan 0.000 0.493 177 T N 0.009 114.670 114.554 0.177 0.000 2.849 177 T HA 0.424 4.773 4.350 -0.002 0.000 0.284 177 T C -1.953 172.766 174.700 0.032 0.000 1.004 177 T CA -1.313 60.841 62.100 0.090 0.000 1.021 177 T CB 0.723 69.640 68.868 0.082 0.000 1.013 177 T HN 0.323 nan 8.240 nan 0.000 0.527 178 P HA -0.075 nan 4.420 nan 0.000 0.218 178 P C 1.467 178.733 177.300 -0.057 0.000 1.148 178 P CA 0.970 64.018 63.100 -0.086 0.000 0.822 178 P CB 0.028 31.698 31.700 -0.050 0.000 0.784 179 Q N -0.584 119.212 119.800 -0.006 0.000 2.119 179 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 179 Q C 2.263 178.282 176.000 0.032 0.000 0.972 179 Q CA 1.445 57.252 55.803 0.007 0.000 0.847 179 Q CB -0.860 27.889 28.738 0.017 0.000 0.903 179 Q HN 0.401 nan 8.270 nan 0.000 0.433 180 Q N -0.279 119.569 119.800 0.079 0.000 2.119 180 Q HA -0.078 4.261 4.340 -0.002 0.000 0.201 180 Q C 2.057 178.165 176.000 0.179 0.000 0.972 180 Q CA 1.229 57.120 55.803 0.146 0.000 0.847 180 Q CB -0.229 28.667 28.738 0.263 0.000 0.903 180 Q HN 0.433 nan 8.270 nan 0.000 0.433 181 A N 0.973 123.868 122.820 0.124 0.000 1.877 181 A HA -0.275 4.044 4.320 -0.002 0.000 0.216 181 A C 2.071 179.672 177.584 0.028 0.000 1.186 181 A CA 1.743 53.845 52.037 0.108 0.000 0.620 181 A CB -0.594 18.189 19.000 -0.361 0.000 0.822 181 A HN 0.286 nan 8.150 nan 0.000 0.443 182 Q N 0.277 120.037 119.800 -0.066 0.000 2.084 182 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 182 Q C 1.875 177.895 176.000 0.033 0.000 0.978 182 Q CA 2.422 58.196 55.803 -0.049 0.000 0.844 182 Q CB -0.469 28.240 28.738 -0.048 0.000 0.898 182 Q HN 0.751 nan 8.270 nan 0.000 0.426 183 E N -1.062 119.158 120.200 0.032 0.000 2.085 183 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 183 E C 1.788 178.398 176.600 0.017 0.000 0.994 183 E CA 1.586 58.002 56.400 0.025 0.000 0.801 183 E CB 0.023 29.731 29.700 0.013 0.000 0.743 183 E HN 0.308 nan 8.360 nan 0.000 0.453 184 V N 0.926 120.835 119.914 -0.008 0.000 2.307 184 V HA -0.253 3.867 4.120 -0.002 0.000 0.245 184 V C 2.211 178.277 176.094 -0.047 0.000 1.045 184 V CA 2.066 64.281 62.300 -0.141 0.000 1.024 184 V CB -0.756 30.742 31.823 -0.543 0.000 0.651 184 V HN 0.431 nan 8.190 nan 0.000 0.449 185 H N -0.262 118.755 119.070 -0.089 0.000 2.352 185 H HA -0.210 4.345 4.556 -0.002 0.000 0.299 185 H C 2.465 177.803 175.328 0.016 0.000 1.097 185 H CA 1.872 57.915 56.048 -0.008 0.000 1.311 185 H CB 0.213 29.996 29.762 0.036 0.000 1.377 185 H HN 0.550 nan 8.280 nan 0.000 0.504 186 E N 1.451 121.738 120.200 0.145 0.000 2.077 186 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 186 E C 1.963 178.627 176.600 0.106 0.000 0.989 186 E CA 0.968 57.426 56.400 0.097 0.000 0.800 186 E CB 0.181 29.921 29.700 0.067 0.000 0.746 186 E HN 0.382 nan 8.360 nan 0.000 0.452 187 K N 0.144 120.617 120.400 0.120 0.000 2.097 187 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 187 K C 2.274 179.072 176.600 0.330 0.000 1.050 187 K CA 1.075 57.498 56.287 0.228 0.000 0.938 187 K CB -0.081 32.535 32.500 0.192 0.000 0.718 187 K HN 0.203 nan 8.250 nan 0.000 0.442 188 L N 0.461 121.814 121.223 0.216 0.000 2.046 188 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 188 L C 2.718 179.658 176.870 0.116 0.000 1.077 188 L CA 1.188 56.129 54.840 0.168 0.000 0.747 188 L CB -0.349 41.720 42.059 0.018 0.000 0.896 188 L HN 0.162 nan 8.230 nan 0.000 0.432 189 R N 0.169 120.712 120.500 0.071 0.000 2.096 189 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 189 R C 2.265 178.575 176.300 0.017 0.000 1.127 189 R CA 1.334 57.450 56.100 0.027 0.000 0.968 189 R CB -0.439 29.877 30.300 0.026 0.000 0.861 189 R HN 0.407 nan 8.270 nan 0.000 0.440 190 G N -0.304 108.526 108.800 0.050 0.000 2.422 190 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 190 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 190 G C 1.140 176.010 174.900 -0.049 0.000 1.146 190 G CA 0.593 45.702 45.100 0.015 0.000 0.769 190 G HN 0.551 nan 8.290 nan 0.000 0.547 191 W N 1.014 122.170 121.300 -0.240 0.000 2.355 191 W HA 0.018 4.678 4.660 -0.001 0.000 0.309 191 W C 2.366 178.703 176.519 -0.304 0.000 1.206 191 W CA 1.081 58.166 57.345 -0.433 0.000 1.284 191 W CB -0.158 28.878 29.460 -0.706 0.000 1.145 191 W HN 0.111 nan 8.180 nan 0.000 0.502 192 L N 0.619 121.883 121.223 0.069 0.000 2.046 192 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 192 L C 2.565 179.273 176.870 -0.271 0.000 1.077 192 L CA 1.805 56.572 54.840 -0.122 0.000 0.747 192 L CB -0.957 40.985 42.059 -0.195 0.000 0.896 192 L HN -0.028 nan 8.230 nan 0.000 0.432 193 K N -0.322 119.953 120.400 -0.209 0.000 2.097 193 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 193 K C 2.155 178.609 176.600 -0.243 0.000 1.050 193 K CA 1.399 57.570 56.287 -0.192 0.000 0.938 193 K CB 0.129 32.553 32.500 -0.126 0.000 0.718 193 K HN 0.140 nan 8.250 nan 0.000 0.442 194 S N 0.691 116.195 115.700 -0.326 0.000 2.436 194 S HA 0.041 4.510 4.470 -0.002 0.000 0.228 194 S C 1.274 175.598 174.600 -0.460 0.000 1.014 194 S CA 0.647 58.631 58.200 -0.360 0.000 0.950 194 S CB -0.005 62.959 63.200 -0.394 0.000 0.784 194 S HN 0.383 nan 8.310 nan 0.000 0.504 195 N N -0.014 118.286 118.700 -0.666 0.000 2.332 195 N HA 0.180 4.919 4.740 -0.002 0.000 0.190 195 N C 1.029 176.284 175.510 -0.425 0.000 1.117 195 N CA 0.477 53.092 53.050 -0.724 0.000 0.883 195 N CB 0.754 38.333 38.487 -1.514 0.000 1.089 195 N HN 0.191 nan 8.380 nan 0.000 0.480 196 V N -0.056 119.651 119.914 -0.346 0.000 3.669 196 V HA 0.252 4.371 4.120 -0.002 0.000 0.203 196 V C 0.473 176.471 176.094 -0.160 0.000 1.149 196 V CA 0.399 62.583 62.300 -0.194 0.000 1.346 196 V CB 0.477 32.170 31.823 -0.217 0.000 1.510 196 V HN 0.306 nan 8.190 nan 0.000 0.506 197 S N -1.370 114.219 115.700 -0.184 0.000 2.627 197 S HA 0.279 4.748 4.470 -0.002 0.000 0.268 197 S C -0.397 174.121 174.600 -0.136 0.000 1.130 197 S CA -0.339 57.781 58.200 -0.133 0.000 0.819 197 S CB 1.300 64.447 63.200 -0.089 0.000 1.100 197 S HN 0.173 nan 8.310 nan 0.000 0.465 198 D N 1.332 121.672 120.400 -0.099 0.000 2.117 198 D HA 0.073 4.712 4.640 -0.002 0.000 0.197 198 D C 2.207 178.460 176.300 -0.078 0.000 0.987 198 D CA 2.024 55.973 54.000 -0.085 0.000 0.829 198 D CB -0.686 40.078 40.800 -0.060 0.000 0.961 198 D HN 0.720 nan 8.370 nan 0.000 0.460 199 A N 0.414 123.194 122.820 -0.066 0.000 1.898 199 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 199 A C 2.479 180.021 177.584 -0.069 0.000 1.181 199 A CA 1.102 53.111 52.037 -0.047 0.000 0.620 199 A CB -0.689 18.296 19.000 -0.025 0.000 0.819 199 A HN 0.145 nan 8.150 nan 0.000 0.442 200 V N -0.189 119.651 119.914 -0.123 0.000 2.358 200 V HA -0.220 3.900 4.120 -0.002 0.000 0.246 200 V C 3.059 179.003 176.094 -0.249 0.000 1.047 200 V CA 1.846 64.010 62.300 -0.226 0.000 1.035 200 V CB -1.152 30.413 31.823 -0.429 0.000 0.658 200 V HN 0.610 nan 8.190 nan 0.000 0.452 201 A N -0.759 121.933 122.820 -0.213 0.000 1.908 201 A HA -0.285 4.035 4.320 -0.002 0.000 0.218 201 A C 2.253 179.783 177.584 -0.091 0.000 1.181 201 A CA 1.993 53.935 52.037 -0.159 0.000 0.627 201 A CB -0.541 18.381 19.000 -0.130 0.000 0.818 201 A HN 0.500 nan 8.150 nan 0.000 0.445 202 Q N 0.398 120.157 119.800 -0.067 0.000 2.167 202 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 202 Q C 2.085 178.078 176.000 -0.012 0.000 0.970 202 Q CA 2.109 57.894 55.803 -0.030 0.000 0.855 202 Q CB -0.174 28.550 28.738 -0.022 0.000 0.911 202 Q HN 0.724 nan 8.270 nan 0.000 0.438 203 S N -1.613 114.077 115.700 -0.017 0.000 2.511 203 S HA 0.128 4.597 4.470 -0.002 0.000 0.214 203 S C 0.657 175.276 174.600 0.032 0.000 0.997 203 S CA -0.288 57.923 58.200 0.018 0.000 0.908 203 S CB 0.220 63.438 63.200 0.030 0.000 0.803 203 S HN 0.071 nan 8.310 nan 0.000 0.504 204 T N 3.790 118.343 114.554 -0.002 0.000 2.761 204 T HA 0.422 4.771 4.350 -0.002 0.000 0.296 204 T C -0.169 174.542 174.700 0.018 0.000 0.934 204 T CA -0.329 61.786 62.100 0.025 0.000 1.091 204 T CB 0.566 69.406 68.868 -0.046 0.000 0.896 204 T HN 0.181 nan 8.240 nan 0.000 0.515 205 R N 2.733 123.243 120.500 0.017 0.000 2.442 205 R HA 0.373 4.712 4.340 -0.002 0.000 0.291 205 R C -0.162 176.113 176.300 -0.040 0.000 1.069 205 R CA 0.041 56.128 56.100 -0.021 0.000 1.022 205 R CB 0.017 30.261 30.300 -0.094 0.000 0.976 205 R HN 0.593 nan 8.270 nan 0.000 0.443 206 I N 5.561 126.132 120.570 0.001 0.000 2.420 206 I HA 0.324 4.493 4.170 -0.002 0.000 0.282 206 I C 0.050 176.230 176.117 0.105 0.000 1.019 206 I CA -0.697 60.598 61.300 -0.007 0.000 1.130 206 I CB 0.800 38.775 38.000 -0.041 0.000 1.262 206 I HN 0.528 nan 8.210 nan 0.000 0.454 207 I N 2.657 123.265 120.570 0.064 0.000 2.577 207 I HA 0.477 4.646 4.170 -0.002 0.000 0.305 207 I C -1.112 175.218 176.117 0.355 0.000 0.986 207 I CA -0.796 60.588 61.300 0.139 0.000 1.189 207 I CB 1.652 39.659 38.000 0.011 0.000 1.355 207 I HN 0.419 nan 8.210 nan 0.000 0.476 208 Y N 3.746 124.205 120.300 0.266 0.000 2.327 208 Y HA 0.585 5.134 4.550 -0.001 0.000 0.336 208 Y C 0.789 176.870 175.900 0.302 0.000 1.035 208 Y CA -0.693 57.638 58.100 0.386 0.000 1.165 208 Y CB 1.730 40.390 38.460 0.333 0.000 1.181 208 Y HN 0.756 nan 8.280 nan 0.000 0.494 209 G N 3.854 112.421 108.800 -0.388 0.000 3.575 209 G HA2 0.291 4.250 3.960 -0.002 0.000 0.273 209 G HA3 0.291 4.250 3.960 -0.002 0.000 0.273 209 G C 0.477 175.022 174.900 -0.591 0.000 1.053 209 G CA 0.135 45.025 45.100 -0.351 0.000 0.803 209 G HN 0.998 nan 8.290 nan 0.000 0.528 210 G N 0.131 108.186 108.800 -1.242 0.000 2.535 210 G HA2 0.360 4.319 3.960 -0.002 0.000 0.282 210 G HA3 0.360 4.319 3.960 -0.002 0.000 0.282 210 G C 0.267 174.999 174.900 -0.280 0.000 1.350 210 G CA -0.051 44.594 45.100 -0.758 0.000 1.039 210 G HN 0.254 nan 8.290 nan 0.000 0.509 211 S N -1.447 114.208 115.700 -0.077 0.000 2.515 211 S HA 0.271 4.740 4.470 -0.002 0.000 0.285 211 S C -0.275 174.380 174.600 0.091 0.000 1.265 211 S CA -0.317 57.883 58.200 0.001 0.000 1.079 211 S CB 0.163 63.359 63.200 -0.005 0.000 0.877 211 S HN 0.934 nan 8.310 nan 0.000 0.493 212 V N 5.664 125.591 119.914 0.022 0.000 2.760 212 V HA 0.841 4.960 4.120 -0.002 0.000 0.309 212 V C -0.181 175.862 176.094 -0.085 0.000 1.077 212 V CA 0.071 62.337 62.300 -0.058 0.000 0.910 212 V CB 2.298 33.964 31.823 -0.262 0.000 1.008 212 V HN 1.133 nan 8.190 nan 0.000 0.424 213 T N 2.163 116.662 114.554 -0.091 0.000 2.864 213 T HA 0.560 4.909 4.350 -0.002 0.000 0.289 213 T C 1.136 175.790 174.700 -0.077 0.000 1.082 213 T CA -0.022 62.043 62.100 -0.058 0.000 1.009 213 T CB 1.434 70.287 68.868 -0.025 0.000 1.234 213 T HN 1.043 nan 8.240 nan 0.000 0.526 214 G N 0.039 108.813 108.800 -0.043 0.000 2.442 214 G HA2 -0.009 3.951 3.960 -0.002 0.000 0.219 214 G HA3 -0.009 3.951 3.960 -0.002 0.000 0.219 214 G C 1.582 176.464 174.900 -0.030 0.000 1.141 214 G CA 0.896 45.974 45.100 -0.036 0.000 0.763 214 G HN 1.157 nan 8.290 nan 0.000 0.554 215 A N 0.245 123.052 122.820 -0.022 0.000 2.014 215 A HA 0.128 4.447 4.320 -0.002 0.000 0.218 215 A C 2.460 180.037 177.584 -0.011 0.000 1.163 215 A CA 2.287 54.316 52.037 -0.013 0.000 0.652 215 A CB -0.399 18.597 19.000 -0.007 0.000 0.808 215 A HN 0.542 nan 8.150 nan 0.000 0.449 216 T N -4.046 110.495 114.554 -0.022 0.000 3.023 216 T HA -0.027 4.322 4.350 -0.002 0.000 0.253 216 T C 1.767 176.461 174.700 -0.010 0.000 1.038 216 T CA 0.779 62.873 62.100 -0.010 0.000 0.962 216 T CB -1.148 67.720 68.868 -0.001 0.000 1.018 216 T HN 0.703 nan 8.240 nan 0.000 0.521 217 C N 1.882 121.149 119.300 -0.054 0.000 2.440 217 C HA 0.195 4.654 4.460 -0.002 0.000 0.278 217 C C 2.469 177.550 174.990 0.152 0.000 1.295 217 C CA 0.254 59.236 59.018 -0.059 0.000 1.738 217 C CB -1.032 26.585 27.740 -0.205 0.000 1.987 217 C HN 0.433 nan 8.230 nan 0.000 0.492 218 K N 1.098 121.546 120.400 0.080 0.000 2.057 218 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 218 K C 2.281 178.926 176.600 0.075 0.000 1.050 218 K CA 1.806 58.138 56.287 0.075 0.000 0.935 218 K CB -0.372 32.144 32.500 0.028 0.000 0.715 218 K HN 0.686 nan 8.250 nan 0.000 0.439 219 E N 1.179 121.413 120.200 0.056 0.000 2.106 219 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 219 E C 2.069 178.699 176.600 0.050 0.000 0.984 219 E CA 0.654 57.077 56.400 0.038 0.000 0.806 219 E CB 0.065 29.777 29.700 0.020 0.000 0.750 219 E HN 0.187 nan 8.360 nan 0.000 0.458 220 L N 0.274 121.558 121.223 0.102 0.000 2.056 220 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 220 L C 2.529 179.482 176.870 0.138 0.000 1.078 220 L CA 1.178 56.087 54.840 0.115 0.000 0.749 220 L CB -0.303 41.926 42.059 0.282 0.000 0.901 220 L HN 0.187 nan 8.230 nan 0.000 0.433 221 A N -0.645 122.338 122.820 0.271 0.000 2.119 221 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 221 A C 2.391 180.011 177.584 0.058 0.000 1.153 221 A CA 1.333 53.487 52.037 0.195 0.000 0.692 221 A CB -0.506 18.660 19.000 0.276 0.000 0.799 221 A HN 0.507 nan 8.150 nan 0.000 0.458 222 S N -0.644 115.079 115.700 0.037 0.000 2.522 222 S HA -0.005 4.464 4.470 -0.002 0.000 0.227 222 S C 0.668 175.265 174.600 -0.006 0.000 0.986 222 S CA -0.013 58.189 58.200 0.003 0.000 0.929 222 S CB -0.203 62.999 63.200 0.003 0.000 0.769 222 S HN 0.481 nan 8.310 nan 0.000 0.529 223 Q N 2.159 121.949 119.800 -0.016 0.000 2.304 223 Q HA 0.278 4.617 4.340 -0.002 0.000 0.260 223 Q C -1.771 174.217 176.000 -0.020 0.000 0.965 223 Q CA -2.303 53.479 55.803 -0.035 0.000 0.898 223 Q CB 0.781 29.468 28.738 -0.085 0.000 1.196 223 Q HN 0.216 nan 8.270 nan 0.000 0.402 224 P HA -0.116 nan 4.420 nan 0.000 0.222 224 P C 0.019 177.335 177.300 0.027 0.000 1.147 224 P CA 1.263 64.370 63.100 0.011 0.000 0.790 224 P CB 0.501 32.208 31.700 0.011 0.000 0.780 225 D N -1.112 119.305 120.400 0.029 0.000 2.395 225 D HA 0.104 4.743 4.640 -0.002 0.000 0.213 225 D C -0.054 176.323 176.300 0.128 0.000 1.110 225 D CA 0.065 54.116 54.000 0.084 0.000 0.835 225 D CB 1.133 42.002 40.800 0.116 0.000 0.965 225 D HN 0.025 nan 8.370 nan 0.000 0.505 226 V N 2.139 122.047 119.914 -0.010 0.000 2.385 226 V HA 0.091 4.210 4.120 -0.002 0.000 0.269 226 V C 0.652 176.760 176.094 0.022 0.000 1.043 226 V CA -0.169 62.085 62.300 -0.077 0.000 0.906 226 V CB 1.816 33.474 31.823 -0.276 0.000 0.995 226 V HN -0.038 nan 8.190 nan 0.000 0.467 227 D N 3.847 124.267 120.400 0.033 0.000 2.402 227 D HA 0.409 5.049 4.640 -0.002 0.000 0.216 227 D C 0.837 176.950 176.300 -0.311 0.000 1.128 227 D CA 0.940 54.956 54.000 0.027 0.000 0.833 227 D CB 1.380 42.206 40.800 0.043 0.000 0.971 227 D HN 0.802 nan 8.370 nan 0.000 0.503 228 G N 0.154 108.576 108.800 -0.630 0.000 2.278 228 G HA2 0.143 4.102 3.960 -0.002 0.000 0.265 228 G HA3 0.143 4.102 3.960 -0.002 0.000 0.265 228 G C -1.658 172.649 174.900 -0.988 0.000 1.329 228 G CA -1.055 43.284 45.100 -1.268 0.000 1.017 228 G HN 0.073 nan 8.290 nan 0.000 0.472 229 F N -0.928 118.988 119.950 -0.056 0.000 2.601 229 F HA 0.686 5.212 4.527 -0.002 0.000 0.309 229 F C -0.428 175.438 175.800 0.109 0.000 1.089 229 F CA -0.807 57.247 58.000 0.089 0.000 0.940 229 F CB 2.354 41.419 39.000 0.108 0.000 1.273 229 F HN 0.462 nan 8.300 nan 0.000 0.450 230 L N 3.812 125.210 121.223 0.293 0.000 2.313 230 L HA 0.625 4.964 4.340 -0.002 0.000 0.273 230 L C -1.045 175.940 176.870 0.192 0.000 1.028 230 L CA -0.510 54.454 54.840 0.207 0.000 0.871 230 L CB 0.784 42.919 42.059 0.128 0.000 1.242 230 L HN 0.387 nan 8.230 nan 0.000 0.434 231 V N 5.323 125.379 119.914 0.237 0.000 2.498 231 V HA 0.572 4.691 4.120 -0.002 0.000 0.279 231 V C 1.051 177.225 176.094 0.133 0.000 1.048 231 V CA 0.246 62.666 62.300 0.200 0.000 0.967 231 V CB 0.771 32.796 31.823 0.336 0.000 0.988 231 V HN 0.840 nan 8.190 nan 0.000 0.473 232 G N 3.176 112.028 108.800 0.087 0.000 3.142 232 G HA2 0.273 4.232 3.960 -0.002 0.000 0.178 232 G HA3 0.273 4.232 3.960 -0.002 0.000 0.178 232 G C 1.397 176.327 174.900 0.050 0.000 1.941 232 G CA 0.470 45.611 45.100 0.068 0.000 0.902 232 G HN 0.899 nan 8.290 nan 0.000 0.517 233 G N 0.755 109.572 108.800 0.029 0.000 2.469 233 G HA2 0.012 3.971 3.960 -0.002 0.000 0.219 233 G HA3 0.012 3.971 3.960 -0.002 0.000 0.219 233 G C 1.949 176.851 174.900 0.004 0.000 1.150 233 G CA 1.803 46.908 45.100 0.009 0.000 0.763 233 G HN 0.849 nan 8.290 nan 0.000 0.561 234 A N 1.030 123.869 122.820 0.031 0.000 2.178 234 A HA 0.066 4.385 4.320 -0.002 0.000 0.218 234 A C 2.588 180.219 177.584 0.079 0.000 1.157 234 A CA 2.077 54.147 52.037 0.055 0.000 0.689 234 A CB -0.510 18.535 19.000 0.074 0.000 0.787 234 A HN 0.768 nan 8.150 nan 0.000 0.465 235 S N -0.518 115.191 115.700 0.015 0.000 2.515 235 S HA 0.061 4.530 4.470 -0.002 0.000 0.231 235 S C 1.313 175.713 174.600 -0.333 0.000 0.987 235 S CA 0.894 58.947 58.200 -0.244 0.000 0.936 235 S CB -0.465 62.594 63.200 -0.235 0.000 0.766 235 S HN 0.473 nan 8.310 nan 0.000 0.528 236 L N 0.004 121.088 121.223 -0.231 0.000 2.607 236 L HA 0.373 4.712 4.340 -0.002 0.000 0.228 236 L C 0.589 177.336 176.870 -0.205 0.000 1.123 236 L CA 0.077 54.720 54.840 -0.328 0.000 0.890 236 L CB -0.082 41.823 42.059 -0.257 0.000 1.103 236 L HN 0.143 nan 8.230 nan 0.000 0.468 237 K N -0.478 119.864 120.400 -0.097 0.000 2.350 237 K HA 0.370 4.689 4.320 -0.002 0.000 0.241 237 K C -1.853 174.763 176.600 0.027 0.000 0.994 237 K CA -1.872 54.392 56.287 -0.037 0.000 0.839 237 K CB 1.580 34.073 32.500 -0.012 0.000 1.244 237 K HN -0.415 nan 8.250 nan 0.000 0.443 238 P HA -0.259 nan 4.420 nan 0.000 0.217 238 P C 0.814 178.160 177.300 0.078 0.000 1.148 238 P CA 1.375 64.504 63.100 0.048 0.000 0.828 238 P CB 0.121 31.833 31.700 0.019 0.000 0.783 239 E N -1.355 118.886 120.200 0.068 0.000 2.472 239 E HA -0.198 4.152 4.350 -0.002 0.000 0.200 239 E C 1.636 178.297 176.600 0.103 0.000 1.046 239 E CA 0.305 56.740 56.400 0.059 0.000 0.871 239 E CB -1.074 28.645 29.700 0.032 0.000 0.806 239 E HN 0.165 nan 8.360 nan 0.000 0.533 240 F N 1.934 121.882 119.950 -0.003 0.000 2.161 240 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 240 F C 1.975 177.795 175.800 0.035 0.000 1.089 240 F CA 1.261 59.272 58.000 0.019 0.000 1.282 240 F CB -0.181 38.842 39.000 0.038 0.000 1.010 240 F HN -0.106 nan 8.300 nan 0.000 0.485 241 V N 0.195 120.132 119.914 0.037 0.000 2.407 241 V HA -0.287 3.833 4.120 -0.002 0.000 0.248 241 V C 2.127 178.176 176.094 -0.075 0.000 1.055 241 V CA 2.082 64.353 62.300 -0.048 0.000 1.049 241 V CB -0.719 31.122 31.823 0.029 0.000 0.662 241 V HN 0.265 nan 8.190 nan 0.000 0.455 242 D N 0.221 120.597 120.400 -0.040 0.000 2.123 242 D HA -0.138 4.501 4.640 -0.002 0.000 0.196 242 D C 2.060 178.330 176.300 -0.051 0.000 0.992 242 D CA 1.462 55.441 54.000 -0.035 0.000 0.833 242 D CB -0.130 40.658 40.800 -0.019 0.000 0.954 242 D HN 0.418 nan 8.370 nan 0.000 0.455 243 I N 0.667 121.175 120.570 -0.104 0.000 2.315 243 I HA -0.188 3.981 4.170 -0.002 0.000 0.248 243 I C 2.406 178.509 176.117 -0.023 0.000 1.117 243 I CA 0.483 61.721 61.300 -0.102 0.000 1.404 243 I CB -0.104 37.780 38.000 -0.193 0.000 1.071 243 I HN -0.072 nan 8.210 nan 0.000 0.419 244 I N 0.977 121.413 120.570 -0.223 0.000 2.264 244 I HA -0.302 3.867 4.170 -0.002 0.000 0.248 244 I C 1.318 177.473 176.117 0.063 0.000 1.111 244 I CA 1.369 62.595 61.300 -0.123 0.000 1.382 244 I CB -0.348 37.511 38.000 -0.235 0.000 1.060 244 I HN 0.313 nan 8.210 nan 0.000 0.418 245 N N 0.821 119.529 118.700 0.013 0.000 2.327 245 N HA 0.181 4.920 4.740 -0.002 0.000 0.231 245 N C 1.343 176.850 175.510 -0.004 0.000 1.130 245 N CA 0.389 53.441 53.050 0.002 0.000 0.845 245 N CB 0.718 39.195 38.487 -0.017 0.000 1.073 245 N HN 0.264 nan 8.380 nan 0.000 0.496 246 A N 0.873 123.735 122.820 0.071 0.000 1.968 246 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 246 A C 2.108 179.635 177.584 -0.095 0.000 1.169 246 A CA 0.952 53.038 52.037 0.081 0.000 0.638 246 A CB -0.089 19.142 19.000 0.385 0.000 0.812 246 A HN 0.090 nan 8.150 nan 0.000 0.446 247 K N -0.356 119.806 120.400 -0.396 0.000 2.515 247 K HA -0.036 4.283 4.320 -0.002 0.000 0.196 247 K C 0.299 176.756 176.600 -0.238 0.000 1.038 247 K CA 0.474 56.468 56.287 -0.487 0.000 0.967 247 K CB 0.024 31.983 32.500 -0.902 0.000 0.780 247 K HN 0.551 nan 8.250 nan 0.000 0.483 248 Q N 0.000 119.708 119.800 -0.153 0.000 2.315 248 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 248 Q CA 0.000 55.747 55.803 -0.094 0.000 1.022 248 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481