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 1bem_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPQGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.658 176.870 -0.353 0.000 1.165 4 L CA 0.000 54.697 54.840 -0.239 0.000 0.813 4 L CB 0.000 41.895 42.059 -0.274 0.000 0.961 5 V N 2.153 121.826 119.914 -0.400 0.000 2.588 5 V HA 0.533 4.654 4.120 0.002 0.000 0.304 5 V C -0.976 174.814 176.094 -0.506 0.000 1.042 5 V CA -0.705 61.367 62.300 -0.380 0.000 0.877 5 V CB 1.937 33.644 31.823 -0.194 0.000 0.996 5 V HN 0.544 nan 8.190 nan 0.000 0.425 6 H N 3.244 122.081 119.070 -0.388 0.000 2.718 6 H HA 0.539 5.096 4.556 0.002 0.000 0.295 6 H C -0.595 174.367 175.328 -0.609 0.000 1.051 6 H CA -0.386 55.167 56.048 -0.825 0.000 1.260 6 H CB 1.794 30.837 29.762 -1.199 0.000 1.403 6 H HN 0.398 nan 8.280 nan 0.000 0.488 7 V N 1.993 121.797 119.914 -0.184 0.000 2.532 7 V HA 0.461 4.582 4.120 0.002 0.000 0.295 7 V C 0.746 176.932 176.094 0.154 0.000 1.041 7 V CA -1.064 61.197 62.300 -0.064 0.000 0.926 7 V CB 1.571 33.380 31.823 -0.023 0.000 0.992 7 V HN 0.857 nan 8.190 nan 0.000 0.457 8 A N 3.248 126.078 122.820 0.016 0.000 2.451 8 A HA 0.519 4.840 4.320 0.002 0.000 0.266 8 A C 0.387 178.044 177.584 0.122 0.000 1.119 8 A CA 0.117 52.204 52.037 0.083 0.000 0.786 8 A CB 0.316 19.302 19.000 -0.023 0.000 1.061 8 A HN 0.805 nan 8.150 nan 0.000 0.503 9 S N 2.995 118.769 115.700 0.123 0.000 2.669 9 S HA 0.421 4.892 4.470 0.002 0.000 0.315 9 S C -0.297 174.377 174.600 0.124 0.000 1.106 9 S CA -0.571 57.697 58.200 0.113 0.000 1.107 9 S CB 0.287 63.553 63.200 0.111 0.000 0.990 9 S HN 0.698 nan 8.310 nan 0.000 0.471 10 V N 5.087 125.083 119.914 0.137 0.000 2.644 10 V HA -0.013 4.108 4.120 0.002 0.000 0.305 10 V C 0.612 176.837 176.094 0.219 0.000 1.053 10 V CA 0.220 62.636 62.300 0.194 0.000 1.186 10 V CB -0.275 31.662 31.823 0.189 0.000 0.895 10 V HN 0.815 nan 8.190 nan 0.000 0.490 11 E N 3.348 123.742 120.200 0.324 0.000 2.558 11 E HA 0.003 4.354 4.350 0.002 0.000 0.255 11 E C 0.318 177.016 176.600 0.164 0.000 0.968 11 E CA 0.042 56.617 56.400 0.293 0.000 0.939 11 E CB 0.082 30.071 29.700 0.482 0.000 0.921 11 E HN 0.547 nan 8.360 nan 0.000 0.477 12 K N 2.552 123.018 120.400 0.110 0.000 2.404 12 K HA -0.069 4.252 4.320 0.002 0.000 0.271 12 K C 0.870 177.460 176.600 -0.017 0.000 1.130 12 K CA 1.184 57.502 56.287 0.051 0.000 1.181 12 K CB -0.637 31.893 32.500 0.049 0.000 0.840 12 K HN 0.697 nan 8.250 nan 0.000 0.483 13 G N 3.441 112.237 108.800 -0.006 0.000 2.155 13 G HA2 -0.271 3.690 3.960 0.002 0.000 0.257 13 G HA3 -0.271 3.690 3.960 0.002 0.000 0.257 13 G C -0.250 174.582 174.900 -0.113 0.000 0.983 13 G CA 0.177 45.248 45.100 -0.049 0.000 0.676 13 G HN 0.568 nan 8.290 nan 0.000 0.528 14 R N 0.393 120.827 120.500 -0.109 0.000 2.536 14 R HA 0.746 5.087 4.340 0.002 0.000 0.279 14 R C 0.622 176.963 176.300 0.068 0.000 1.001 14 R CA 0.305 56.270 56.100 -0.225 0.000 1.027 14 R CB 1.478 31.470 30.300 -0.513 0.000 1.096 14 R HN 0.617 nan 8.270 nan 0.000 0.502 15 S N 0.217 115.935 115.700 0.029 0.000 2.823 15 S HA 0.196 4.667 4.470 0.002 0.000 0.316 15 S C 0.841 175.595 174.600 0.256 0.000 1.116 15 S CA -0.718 57.610 58.200 0.213 0.000 0.911 15 S CB 0.443 63.721 63.200 0.131 0.000 1.276 15 S HN 0.618 nan 8.310 nan 0.000 0.565 16 Y N 1.885 122.135 120.300 -0.084 0.000 2.053 16 Y HA -0.192 4.359 4.550 0.002 0.000 0.277 16 Y C 2.569 178.418 175.900 -0.085 0.000 1.159 16 Y CA 2.737 60.560 58.100 -0.460 0.000 1.125 16 Y CB -1.314 36.877 38.460 -0.448 0.000 0.969 16 Y HN 0.707 nan 8.280 nan 0.000 0.492 17 E N -0.164 119.867 120.200 -0.282 0.000 2.130 17 E HA -0.267 4.084 4.350 0.002 0.000 0.196 17 E C 1.662 178.125 176.600 -0.229 0.000 0.998 17 E CA 1.563 57.776 56.400 -0.311 0.000 0.806 17 E CB -0.913 28.710 29.700 -0.129 0.000 0.738 17 E HN 0.784 nan 8.360 nan 0.000 0.459 18 D N -0.497 119.784 120.400 -0.198 0.000 2.178 18 D HA -0.038 4.603 4.640 0.002 0.000 0.202 18 D C 1.560 177.734 176.300 -0.211 0.000 0.974 18 D CA 0.858 54.711 54.000 -0.245 0.000 0.841 18 D CB -0.307 40.153 40.800 -0.566 0.000 0.953 18 D HN 0.310 nan 8.370 nan 0.000 0.478 19 F N 0.507 120.472 119.950 0.025 0.000 2.163 19 F HA -0.064 4.464 4.527 0.002 0.000 0.297 19 F C 2.487 178.052 175.800 -0.392 0.000 1.094 19 F CA 0.634 58.642 58.000 0.014 0.000 1.290 19 F CB -0.503 38.739 39.000 0.403 0.000 1.017 19 F HN -0.156 nan 8.300 nan 0.000 0.483 20 Q N 1.127 120.771 119.800 -0.261 0.000 2.152 20 Q HA -0.210 4.131 4.340 0.002 0.000 0.206 20 Q C 1.926 177.749 176.000 -0.295 0.000 0.985 20 Q CA 1.818 57.376 55.803 -0.408 0.000 0.863 20 Q CB -0.272 28.189 28.738 -0.462 0.000 0.904 20 Q HN 0.289 nan 8.270 nan 0.000 0.422 21 K N -1.001 119.258 120.400 -0.235 0.000 2.057 21 K HA -0.085 4.236 4.320 0.002 0.000 0.207 21 K C 1.999 178.361 176.600 -0.396 0.000 1.049 21 K CA 1.440 57.629 56.287 -0.163 0.000 0.931 21 K CB -0.101 32.407 32.500 0.012 0.000 0.714 21 K HN 0.100 nan 8.250 nan 0.000 0.440 22 V N 0.748 120.235 119.914 -0.711 0.000 2.343 22 V HA -0.270 3.851 4.120 0.002 0.000 0.247 22 V C 2.084 177.856 176.094 -0.537 0.000 1.051 22 V CA 1.683 63.378 62.300 -1.008 0.000 1.036 22 V CB -0.641 30.638 31.823 -0.907 0.000 0.654 22 V HN 0.268 nan 8.190 nan 0.000 0.451 23 Y N 1.797 121.721 120.300 -0.627 0.000 2.081 23 Y HA -0.303 4.248 4.550 0.001 0.000 0.280 23 Y C 2.388 178.097 175.900 -0.319 0.000 1.163 23 Y CA 2.221 59.989 58.100 -0.554 0.000 1.135 23 Y CB -0.753 37.211 38.460 -0.827 0.000 0.970 23 Y HN 0.332 nan 8.280 nan 0.000 0.498 24 N N -0.174 118.569 118.700 0.072 0.000 2.104 24 N HA -0.240 4.501 4.740 0.002 0.000 0.190 24 N C 1.953 177.442 175.510 -0.036 0.000 1.024 24 N CA 0.890 53.981 53.050 0.069 0.000 0.853 24 N CB -0.356 38.160 38.487 0.049 0.000 1.008 24 N HN 0.505 nan 8.380 nan 0.000 0.424 25 A N 1.141 123.919 122.820 -0.070 0.000 1.933 25 A HA -0.091 4.230 4.320 0.002 0.000 0.218 25 A C 2.101 179.631 177.584 -0.090 0.000 1.175 25 A CA 0.977 52.997 52.037 -0.028 0.000 0.628 25 A CB -0.471 18.586 19.000 0.095 0.000 0.814 25 A HN 0.196 nan 8.150 nan 0.000 0.444 26 I N -0.491 119.982 120.570 -0.162 0.000 2.286 26 I HA -0.219 3.952 4.170 0.002 0.000 0.245 26 I C 2.981 179.067 176.117 -0.051 0.000 1.104 26 I CA 0.890 62.132 61.300 -0.097 0.000 1.397 26 I CB -0.340 37.549 38.000 -0.186 0.000 1.072 26 I HN 0.348 nan 8.210 nan 0.000 0.417 27 A N 1.107 123.812 122.820 -0.193 0.000 1.883 27 A HA -0.190 4.131 4.320 0.002 0.000 0.217 27 A C 2.291 179.864 177.584 -0.019 0.000 1.186 27 A CA 1.548 53.498 52.037 -0.145 0.000 0.624 27 A CB -0.956 17.928 19.000 -0.194 0.000 0.822 27 A HN 0.374 nan 8.150 nan 0.000 0.444 28 L N -0.755 120.459 121.223 -0.015 0.000 2.083 28 L HA -0.185 4.156 4.340 0.002 0.000 0.209 28 L C 2.627 179.508 176.870 0.017 0.000 1.083 28 L CA 1.891 56.735 54.840 0.008 0.000 0.752 28 L CB -0.346 41.714 42.059 0.001 0.000 0.899 28 L HN 0.468 nan 8.230 nan 0.000 0.433 29 K N 0.422 120.821 120.400 -0.002 0.000 2.217 29 K HA -0.126 4.195 4.320 0.002 0.000 0.202 29 K C 2.112 178.830 176.600 0.197 0.000 1.051 29 K CA 0.803 57.072 56.287 -0.029 0.000 0.952 29 K CB 0.090 32.394 32.500 -0.327 0.000 0.736 29 K HN 0.270 nan 8.250 nan 0.000 0.453 30 L N 0.367 121.753 121.223 0.271 0.000 2.093 30 L HA -0.122 4.219 4.340 0.002 0.000 0.208 30 L C 2.746 179.726 176.870 0.184 0.000 1.085 30 L CA 0.980 55.986 54.840 0.276 0.000 0.755 30 L CB -0.277 41.848 42.059 0.110 0.000 0.904 30 L HN 0.226 nan 8.230 nan 0.000 0.435 31 R N 0.157 120.727 120.500 0.117 0.000 2.083 31 R HA -0.245 4.096 4.340 0.002 0.000 0.237 31 R C 2.261 178.621 176.300 0.098 0.000 1.137 31 R CA 2.099 58.253 56.100 0.090 0.000 0.951 31 R CB -0.149 30.188 30.300 0.062 0.000 0.851 31 R HN 0.434 nan 8.270 nan 0.000 0.434 32 E N 0.221 120.477 120.200 0.093 0.000 2.072 32 E HA -0.159 4.192 4.350 0.002 0.000 0.191 32 E C -0.053 176.622 176.600 0.124 0.000 0.985 32 E CA 1.384 57.834 56.400 0.084 0.000 0.801 32 E CB 0.031 29.757 29.700 0.043 0.000 0.750 32 E HN 0.205 nan 8.360 nan 0.000 0.452 33 D N 1.927 122.446 120.400 0.199 0.000 3.038 33 D HA -0.019 4.622 4.640 0.002 0.000 0.243 33 D C -0.077 176.409 176.300 0.310 0.000 1.245 33 D CA 0.197 54.372 54.000 0.293 0.000 0.871 33 D CB 0.321 41.399 40.800 0.462 0.000 1.089 33 D HN 0.320 nan 8.370 nan 0.000 0.464 34 D N -0.699 119.819 120.400 0.197 0.000 2.378 34 D HA -0.128 4.513 4.640 0.002 0.000 0.227 34 D C 1.493 177.866 176.300 0.122 0.000 1.012 34 D CA 0.572 54.662 54.000 0.151 0.000 0.905 34 D CB -0.254 40.609 40.800 0.105 0.000 0.895 34 D HN 0.379 nan 8.370 nan 0.000 0.532 35 E N 0.138 120.420 120.200 0.136 0.000 2.299 35 E HA -0.025 4.326 4.350 0.002 0.000 0.193 35 E C 0.539 177.171 176.600 0.054 0.000 0.998 35 E CA -0.105 56.347 56.400 0.088 0.000 0.851 35 E CB -1.060 28.692 29.700 0.087 0.000 0.795 35 E HN 0.521 nan 8.360 nan 0.000 0.492 36 Y N 1.612 121.872 120.300 -0.067 0.000 2.904 36 Y HA 0.154 4.705 4.550 0.001 0.000 0.336 36 Y C 0.409 176.197 175.900 -0.188 0.000 1.263 36 Y CA 0.778 58.745 58.100 -0.222 0.000 1.547 36 Y CB 0.267 38.327 38.460 -0.666 0.000 1.272 36 Y HN 0.335 nan 8.280 nan 0.000 0.596 37 D N 5.483 125.229 120.400 -1.090 0.000 2.735 37 D HA -0.321 4.320 4.640 0.002 0.000 0.235 37 D C -0.049 176.067 176.300 -0.305 0.000 1.175 37 D CA 1.512 55.065 54.000 -0.746 0.000 0.683 37 D CB -1.297 39.047 40.800 -0.760 0.000 1.008 37 D HN 0.938 nan 8.370 nan 0.000 0.416 38 N N -2.149 116.424 118.700 -0.212 0.000 2.688 38 N HA -0.349 4.392 4.740 0.002 0.000 0.258 38 N C 0.905 176.376 175.510 -0.065 0.000 1.016 38 N CA 1.702 54.691 53.050 -0.102 0.000 0.747 38 N CB -2.170 36.277 38.487 -0.066 0.000 0.895 38 N HN 1.447 nan 8.380 nan 0.000 0.543 39 Y N -2.819 117.452 120.300 -0.048 0.000 4.272 39 Y HA -0.263 4.288 4.550 0.002 0.000 0.232 39 Y C 1.444 177.344 175.900 0.000 0.000 1.149 39 Y CA 1.208 59.304 58.100 -0.006 0.000 1.961 39 Y CB -2.786 35.678 38.460 0.008 0.000 1.611 39 Y HN 0.539 nan 8.280 nan 0.000 0.682 40 I N 0.364 120.921 120.570 -0.022 0.000 2.703 40 I HA 0.422 4.593 4.170 0.002 0.000 0.259 40 I C 1.623 177.769 176.117 0.047 0.000 1.151 40 I CA 1.395 62.698 61.300 0.006 0.000 1.470 40 I CB 0.633 38.629 38.000 -0.006 0.000 1.112 40 I HN 1.621 nan 8.210 nan 0.000 0.437 41 G N -0.173 108.671 108.800 0.073 0.000 2.655 41 G HA2 -0.272 3.689 3.960 0.002 0.000 0.680 41 G HA3 -0.272 3.689 3.960 0.002 0.000 0.680 41 G C -0.362 174.598 174.900 0.101 0.000 1.302 41 G CA -0.459 44.711 45.100 0.116 0.000 0.872 41 G HN 0.087 nan 8.290 nan 0.000 0.540 42 Y N 1.699 121.989 120.300 -0.017 0.000 2.490 42 Y HA 0.253 4.803 4.550 0.001 0.000 0.281 42 Y C 2.730 178.471 175.900 -0.264 0.000 1.174 42 Y CA 1.432 59.361 58.100 -0.285 0.000 1.295 42 Y CB 0.107 38.077 38.460 -0.816 0.000 1.062 42 Y HN 0.841 nan 8.280 nan 0.000 0.522 43 G N 1.872 110.664 108.800 -0.014 0.000 2.672 43 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 43 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 43 G C -0.513 174.392 174.900 0.008 0.000 1.238 43 G CA 1.128 46.213 45.100 -0.026 0.000 0.791 43 G HN 0.254 nan 8.290 nan 0.000 0.606 44 P HA -0.102 nan 4.420 nan 0.000 0.216 44 P C 2.123 179.469 177.300 0.078 0.000 1.153 44 P CA 1.114 64.256 63.100 0.070 0.000 0.858 44 P CB -0.267 31.478 31.700 0.075 0.000 0.789 45 V N -0.743 119.215 119.914 0.074 0.000 2.594 45 V HA -0.177 3.944 4.120 0.002 0.000 0.253 45 V C 2.087 178.190 176.094 0.014 0.000 1.069 45 V CA 1.495 63.831 62.300 0.060 0.000 1.082 45 V CB -1.020 30.857 31.823 0.090 0.000 0.680 45 V HN 0.021 nan 8.190 nan 0.000 0.469 46 L N -1.163 120.049 121.223 -0.019 0.000 2.156 46 L HA -0.068 4.272 4.340 0.002 0.000 0.208 46 L C 2.467 179.382 176.870 0.075 0.000 1.095 46 L CA 1.032 55.854 54.840 -0.030 0.000 0.770 46 L CB -0.499 41.488 42.059 -0.121 0.000 0.914 46 L HN 0.228 nan 8.230 nan 0.000 0.439 47 V N -0.061 119.918 119.914 0.108 0.000 2.307 47 V HA -0.263 3.858 4.120 0.002 0.000 0.245 47 V C 2.678 178.960 176.094 0.315 0.000 1.045 47 V CA 1.657 64.087 62.300 0.217 0.000 1.024 47 V CB -0.567 31.349 31.823 0.155 0.000 0.651 47 V HN 0.435 nan 8.190 nan 0.000 0.449 48 R N -0.391 120.249 120.500 0.235 0.000 2.081 48 R HA -0.185 4.156 4.340 0.002 0.000 0.235 48 R C 2.305 178.660 176.300 0.090 0.000 1.131 48 R CA 1.872 58.135 56.100 0.272 0.000 0.960 48 R CB -0.355 30.005 30.300 0.099 0.000 0.856 48 R HN 0.461 nan 8.270 nan 0.000 0.436 49 L N 0.556 121.766 121.223 -0.022 0.000 2.046 49 L HA -0.073 4.268 4.340 0.002 0.000 0.208 49 L C 2.233 179.067 176.870 -0.061 0.000 1.077 49 L CA 2.174 56.910 54.840 -0.175 0.000 0.747 49 L CB -0.520 41.402 42.059 -0.228 0.000 0.896 49 L HN 0.191 nan 8.230 nan 0.000 0.432 50 A N -0.399 122.499 122.820 0.130 0.000 2.015 50 A HA -0.232 4.089 4.320 0.002 0.000 0.219 50 A C 2.194 179.946 177.584 0.280 0.000 1.163 50 A CA 1.489 53.652 52.037 0.211 0.000 0.646 50 A CB -1.226 17.955 19.000 0.302 0.000 0.806 50 A HN 0.855 nan 8.150 nan 0.000 0.448 51 W N -0.497 120.949 121.300 0.242 0.000 2.453 51 W HA -0.078 4.583 4.660 0.001 0.000 0.289 51 W C 1.517 178.213 176.519 0.295 0.000 1.215 51 W CA 1.320 58.844 57.345 0.299 0.000 1.297 51 W CB -0.619 29.084 29.460 0.405 0.000 1.113 51 W HN 0.553 nan 8.180 nan 0.000 0.551 52 H N 1.397 120.167 119.070 -0.499 0.000 2.428 52 H HA -0.098 4.459 4.556 0.002 0.000 0.296 52 H C 2.226 177.350 175.328 -0.341 0.000 1.062 52 H CA 1.815 57.480 56.048 -0.638 0.000 1.350 52 H CB 0.225 29.683 29.762 -0.507 0.000 1.403 52 H HN 0.285 nan 8.280 nan 0.000 0.533 53 I N -1.688 118.822 120.570 -0.099 0.000 2.761 53 I HA -0.031 4.140 4.170 0.002 0.000 0.261 53 I C 1.889 178.030 176.117 0.040 0.000 1.198 53 I CA 0.899 62.184 61.300 -0.026 0.000 1.482 53 I CB 0.125 38.131 38.000 0.010 0.000 1.100 53 I HN -0.103 nan 8.210 nan 0.000 0.445 54 S N 1.105 116.826 115.700 0.035 0.000 2.486 54 S HA 0.200 4.671 4.470 0.002 0.000 0.220 54 S C 1.896 176.565 174.600 0.115 0.000 1.011 54 S CA 0.624 58.872 58.200 0.079 0.000 0.921 54 S CB -0.060 63.198 63.200 0.097 0.000 0.785 54 S HN 0.675 nan 8.310 nan 0.000 0.517 55 G N 1.840 110.638 108.800 -0.003 0.000 3.026 55 G HA2 0.008 3.969 3.960 0.002 0.000 0.208 55 G HA3 0.008 3.969 3.960 0.002 0.000 0.208 55 G C 1.109 176.018 174.900 0.014 0.000 1.169 55 G CA 0.854 45.960 45.100 0.011 0.000 0.788 55 G HN 0.575 nan 8.290 nan 0.000 0.533 56 T N -3.938 110.640 114.554 0.039 0.000 3.107 56 T HA 0.035 4.386 4.350 0.002 0.000 0.249 56 T C 0.768 175.550 174.700 0.137 0.000 1.096 56 T CA -0.782 61.352 62.100 0.056 0.000 1.012 56 T CB 0.033 68.939 68.868 0.063 0.000 0.977 56 T HN 0.189 nan 8.240 nan 0.000 0.527 57 W N 3.049 124.338 121.300 -0.017 0.000 2.193 57 W HA 0.383 5.044 4.660 0.002 0.000 0.338 57 W C -0.516 175.967 176.519 -0.061 0.000 1.310 57 W CA -0.281 57.055 57.345 -0.015 0.000 1.243 57 W CB 0.374 29.834 29.460 -0.000 0.000 1.165 57 W HN 0.007 nan 8.180 nan 0.000 0.566 58 D N 4.895 124.817 120.400 -0.798 0.000 2.420 58 D HA 0.056 4.697 4.640 0.002 0.000 0.255 58 D C 0.964 176.435 176.300 -1.382 0.000 1.185 58 D CA -0.378 53.123 54.000 -0.832 0.000 0.904 58 D CB 0.909 41.483 40.800 -0.377 0.000 1.102 58 D HN 0.564 nan 8.370 nan 0.000 0.534 59 K N 2.045 121.410 120.400 -1.726 0.000 2.442 59 K HA -0.167 4.154 4.320 0.002 0.000 0.199 59 K C 0.500 176.640 176.600 -0.767 0.000 1.044 59 K CA 1.277 56.634 56.287 -1.550 0.000 0.941 59 K CB -0.070 31.852 32.500 -0.963 0.000 0.759 59 K HN 0.417 nan 8.250 nan 0.000 0.472 60 H N 1.154 119.937 119.070 -0.479 0.000 2.294 60 H HA -0.040 4.517 4.556 0.002 0.000 0.306 60 H C 1.047 176.238 175.328 -0.228 0.000 1.065 60 H CA 1.446 57.329 56.048 -0.275 0.000 1.343 60 H CB 0.108 29.743 29.762 -0.211 0.000 1.396 60 H HN 0.575 nan 8.280 nan 0.000 0.506 61 D N -1.178 119.151 120.400 -0.118 0.000 2.363 61 D HA 0.008 4.649 4.640 0.002 0.000 0.214 61 D C 0.134 176.364 176.300 -0.118 0.000 1.093 61 D CA -0.118 53.824 54.000 -0.098 0.000 0.837 61 D CB -0.179 40.582 40.800 -0.065 0.000 0.948 61 D HN 0.144 nan 8.370 nan 0.000 0.507 62 N N -0.161 118.413 118.700 -0.210 0.000 2.753 62 N HA -0.180 4.561 4.740 0.002 0.000 0.251 62 N C -0.721 174.871 175.510 0.138 0.000 1.097 62 N CA 1.347 54.392 53.050 -0.009 0.000 0.786 62 N CB -1.667 36.840 38.487 0.033 0.000 1.137 62 N HN 0.601 nan 8.380 nan 0.000 0.566 63 T N -2.987 111.577 114.554 0.017 0.000 2.902 63 T HA 0.680 5.031 4.350 0.002 0.000 0.280 63 T C 1.159 175.983 174.700 0.207 0.000 0.992 63 T CA 0.192 62.374 62.100 0.137 0.000 1.015 63 T CB 1.699 70.597 68.868 0.051 0.000 1.044 63 T HN 1.009 nan 8.240 nan 0.000 0.520 64 G N -0.002 108.950 108.800 0.254 0.000 2.642 64 G HA2 0.362 4.323 3.960 0.002 0.000 0.231 64 G HA3 0.362 4.323 3.960 0.002 0.000 0.231 64 G C 0.329 175.459 174.900 0.383 0.000 1.338 64 G CA 0.022 45.282 45.100 0.268 0.000 0.883 64 G HN 2.756 nan 8.290 nan 0.000 0.570 65 G N -2.748 106.243 108.800 0.317 0.000 2.757 65 G HA2 0.310 4.271 3.960 0.002 0.000 0.638 65 G HA3 0.310 4.271 3.960 0.002 0.000 0.638 65 G C 1.253 176.230 174.900 0.128 0.000 1.344 65 G CA 1.211 46.429 45.100 0.197 0.000 0.855 65 G HN 2.489 nan 8.290 nan 0.000 0.537 66 S N -1.222 114.520 115.700 0.070 0.000 2.428 66 S HA -0.104 4.367 4.470 0.002 0.000 0.230 66 S C 1.918 176.587 174.600 0.115 0.000 1.014 66 S CA 1.861 60.125 58.200 0.107 0.000 0.957 66 S CB -0.386 62.865 63.200 0.085 0.000 0.784 66 S HN 1.449 nan 8.310 nan 0.000 0.499 67 Y N 3.031 123.280 120.300 -0.085 0.000 2.029 67 Y HA -0.231 4.320 4.550 0.002 0.000 0.269 67 Y C 2.395 178.252 175.900 -0.073 0.000 1.201 67 Y CA 1.865 59.876 58.100 -0.149 0.000 1.115 67 Y CB -1.054 37.188 38.460 -0.364 0.000 0.945 67 Y HN 0.358 nan 8.280 nan 0.000 0.497 68 G N -1.773 107.088 108.800 0.102 0.000 2.920 68 G HA2 0.217 4.178 3.960 0.002 0.000 0.208 68 G HA3 0.217 4.178 3.960 0.002 0.000 0.208 68 G C 1.208 176.189 174.900 0.136 0.000 1.159 68 G CA 0.326 45.487 45.100 0.101 0.000 0.784 68 G HN 1.026 nan 8.290 nan 0.000 0.535 69 G N 0.665 109.573 108.800 0.180 0.000 2.283 69 G HA2 -0.327 3.634 3.960 0.002 0.000 0.280 69 G HA3 -0.327 3.634 3.960 0.002 0.000 0.280 69 G C 1.203 176.284 174.900 0.302 0.000 1.029 69 G CA 1.381 46.658 45.100 0.295 0.000 0.840 69 G HN 1.041 nan 8.290 nan 0.000 0.505 70 T N -3.229 111.521 114.554 0.326 0.000 3.051 70 T HA -0.158 4.193 4.350 0.002 0.000 0.269 70 T C 1.800 176.703 174.700 0.338 0.000 1.127 70 T CA 1.489 63.836 62.100 0.413 0.000 1.107 70 T CB -0.173 68.963 68.868 0.446 0.000 0.898 70 T HN 0.748 nan 8.240 nan 0.000 0.517 71 Y N 3.317 123.731 120.300 0.190 0.000 2.315 71 Y HA -0.158 4.393 4.550 0.002 0.000 0.288 71 Y C 2.499 178.454 175.900 0.091 0.000 1.154 71 Y CA 1.301 59.464 58.100 0.104 0.000 1.229 71 Y CB -0.388 38.020 38.460 -0.087 0.000 0.980 71 Y HN 0.268 nan 8.280 nan 0.000 0.540 72 R N -0.542 119.951 120.500 -0.012 0.000 2.303 72 R HA -0.112 4.229 4.340 0.002 0.000 0.225 72 R C -0.541 175.463 176.300 -0.494 0.000 1.114 72 R CA 0.531 56.464 56.100 -0.279 0.000 1.007 72 R CB -0.818 29.393 30.300 -0.149 0.000 0.861 72 R HN 0.224 nan 8.270 nan 0.000 0.471 73 F N 0.840 120.756 119.950 -0.056 0.000 2.403 73 F HA 0.315 4.843 4.527 0.002 0.000 0.326 73 F C 1.326 177.087 175.800 -0.066 0.000 1.081 73 F CA -1.183 56.780 58.000 -0.061 0.000 1.041 73 F CB 0.941 39.948 39.000 0.012 0.000 1.234 73 F HN -0.357 nan 8.300 nan 0.000 0.503 74 K N 1.100 121.592 120.400 0.153 0.000 2.000 74 K HA -0.223 4.098 4.320 0.002 0.000 0.218 74 K C 1.976 178.655 176.600 0.132 0.000 1.053 74 K CA 1.560 57.908 56.287 0.103 0.000 0.946 74 K CB -0.376 32.166 32.500 0.070 0.000 0.723 74 K HN 0.570 nan 8.250 nan 0.000 0.446 75 K N 0.689 121.159 120.400 0.117 0.000 2.013 75 K HA -0.287 4.034 4.320 0.002 0.000 0.225 75 K C 2.180 178.843 176.600 0.105 0.000 1.056 75 K CA 2.380 58.723 56.287 0.093 0.000 0.971 75 K CB -0.280 32.266 32.500 0.077 0.000 0.731 75 K HN 0.299 nan 8.250 nan 0.000 0.450 76 E N -0.532 119.755 120.200 0.146 0.000 2.017 76 E HA -0.218 4.133 4.350 0.002 0.000 0.193 76 E C 2.007 178.676 176.600 0.114 0.000 0.997 76 E CA 1.514 58.009 56.400 0.158 0.000 0.804 76 E CB -0.300 29.540 29.700 0.233 0.000 0.757 76 E HN 0.353 nan 8.360 nan 0.000 0.448 77 F N 1.750 121.593 119.950 -0.179 0.000 2.115 77 F HA -0.220 4.308 4.527 0.001 0.000 0.300 77 F C 1.620 177.320 175.800 -0.167 0.000 1.092 77 F CA 1.583 59.311 58.000 -0.452 0.000 1.245 77 F CB -0.009 38.587 39.000 -0.672 0.000 0.995 77 F HN 0.067 nan 8.300 nan 0.000 0.481 78 N N 0.578 119.285 118.700 0.012 0.000 2.370 78 N HA -0.049 4.692 4.740 0.002 0.000 0.198 78 N C -0.428 175.073 175.510 -0.015 0.000 1.156 78 N CA 0.230 53.272 53.050 -0.015 0.000 0.839 78 N CB -0.654 37.871 38.487 0.063 0.000 0.989 78 N HN 0.292 nan 8.380 nan 0.000 0.468 79 D N 1.494 121.892 120.400 -0.004 0.000 2.401 79 D HA 0.057 4.697 4.640 0.002 0.000 0.254 79 D C -1.433 174.874 176.300 0.012 0.000 1.192 79 D CA -1.833 52.179 54.000 0.020 0.000 0.885 79 D CB 1.434 42.260 40.800 0.043 0.000 1.147 79 D HN 0.003 nan 8.370 nan 0.000 0.478 80 P HA -0.120 nan 4.420 nan 0.000 0.217 80 P C 0.862 178.191 177.300 0.050 0.000 1.148 80 P CA 0.998 64.114 63.100 0.027 0.000 0.828 80 P CB 0.186 31.904 31.700 0.030 0.000 0.783 81 S N -1.198 114.537 115.700 0.059 0.000 2.561 81 S HA 0.010 4.481 4.470 0.002 0.000 0.225 81 S C 1.331 176.048 174.600 0.196 0.000 0.977 81 S CA 0.516 58.779 58.200 0.105 0.000 0.926 81 S CB -0.611 62.608 63.200 0.032 0.000 0.769 81 S HN 0.205 nan 8.310 nan 0.000 0.533 82 N N 1.625 120.396 118.700 0.118 0.000 2.280 82 N HA 0.284 5.025 4.740 0.002 0.000 0.192 82 N C 0.211 175.708 175.510 -0.021 0.000 1.109 82 N CA -0.018 53.090 53.050 0.096 0.000 0.855 82 N CB 0.084 38.633 38.487 0.104 0.000 0.974 82 N HN 0.344 nan 8.380 nan 0.000 0.482 83 A N 0.166 122.983 122.820 -0.006 0.000 2.573 83 A HA 0.384 4.705 4.320 0.002 0.000 0.250 83 A C 1.489 179.051 177.584 -0.036 0.000 1.049 83 A CA 1.002 53.023 52.037 -0.027 0.000 0.767 83 A CB -0.495 18.510 19.000 0.010 0.000 0.965 83 A HN 0.474 nan 8.150 nan 0.000 0.514 84 G N 1.241 110.011 108.800 -0.051 0.000 2.213 84 G HA2 -0.241 3.720 3.960 0.002 0.000 0.236 84 G HA3 -0.241 3.720 3.960 0.002 0.000 0.236 84 G C 0.759 175.641 174.900 -0.030 0.000 0.991 84 G CA 0.353 45.425 45.100 -0.046 0.000 0.629 84 G HN 0.778 nan 8.290 nan 0.000 0.517 85 L N 1.717 122.901 121.223 -0.065 0.000 2.395 85 L HA -0.015 4.326 4.340 0.002 0.000 0.218 85 L C 3.084 180.008 176.870 0.091 0.000 1.130 85 L CA 1.399 56.202 54.840 -0.062 0.000 0.826 85 L CB -0.364 41.571 42.059 -0.207 0.000 0.941 85 L HN 0.529 nan 8.230 nan 0.000 0.451 86 Q N -0.258 119.581 119.800 0.065 0.000 2.226 86 Q HA -0.199 4.142 4.340 0.002 0.000 0.204 86 Q C 1.256 177.462 176.000 0.344 0.000 0.975 86 Q CA 1.274 57.216 55.803 0.231 0.000 0.866 86 Q CB -0.721 28.113 28.738 0.159 0.000 0.915 86 Q HN 0.482 nan 8.270 nan 0.000 0.440 87 N N 1.284 120.126 118.700 0.236 0.000 2.244 87 N HA -0.074 4.667 4.740 0.002 0.000 0.183 87 N C 1.894 177.544 175.510 0.234 0.000 1.016 87 N CA 1.536 54.739 53.050 0.256 0.000 0.866 87 N CB -0.498 38.142 38.487 0.254 0.000 0.980 87 N HN 0.544 nan 8.380 nan 0.000 0.430 88 G N -0.422 108.493 108.800 0.191 0.000 2.430 88 G HA2 -0.166 3.795 3.960 0.002 0.000 0.216 88 G HA3 -0.166 3.795 3.960 0.002 0.000 0.216 88 G C 1.350 176.380 174.900 0.217 0.000 1.146 88 G CA -0.090 45.078 45.100 0.114 0.000 0.793 88 G HN 0.241 nan 8.290 nan 0.000 0.537 89 F N 1.687 121.750 119.950 0.188 0.000 2.075 89 F HA 0.059 4.587 4.527 0.002 0.000 0.297 89 F C 2.625 178.558 175.800 0.221 0.000 1.113 89 F CA 1.673 59.846 58.000 0.289 0.000 1.218 89 F CB -0.109 39.180 39.000 0.481 0.000 0.984 89 F HN 0.009 nan 8.300 nan 0.000 0.472 90 K N -0.707 119.846 120.400 0.255 0.000 2.103 90 K HA -0.228 4.093 4.320 0.002 0.000 0.207 90 K C 2.079 178.641 176.600 -0.064 0.000 1.048 90 K CA 1.792 58.122 56.287 0.072 0.000 0.930 90 K CB -0.659 31.943 32.500 0.170 0.000 0.716 90 K HN 0.359 nan 8.250 nan 0.000 0.444 91 F N 1.527 121.331 119.950 -0.243 0.000 2.134 91 F HA -0.140 4.388 4.527 0.001 0.000 0.299 91 F C 1.607 177.219 175.800 -0.314 0.000 1.097 91 F CA 1.322 59.062 58.000 -0.434 0.000 1.264 91 F CB -0.041 38.489 39.000 -0.783 0.000 1.001 91 F HN -0.116 nan 8.300 nan 0.000 0.479 92 L N 0.234 121.458 121.223 0.002 0.000 2.313 92 L HA -0.101 4.240 4.340 0.002 0.000 0.214 92 L C 2.436 179.184 176.870 -0.203 0.000 1.119 92 L CA 1.177 55.974 54.840 -0.072 0.000 0.809 92 L CB -0.945 41.139 42.059 0.040 0.000 0.933 92 L HN 0.275 nan 8.230 nan 0.000 0.449 93 E N 1.735 121.755 120.200 -0.300 0.000 2.108 93 E HA -0.259 4.092 4.350 0.002 0.000 0.203 93 E C -0.716 175.783 176.600 -0.168 0.000 1.022 93 E CA 1.995 58.224 56.400 -0.285 0.000 0.823 93 E CB -0.924 28.537 29.700 -0.399 0.000 0.744 93 E HN 0.322 nan 8.360 nan 0.000 0.456 94 P HA -0.031 nan 4.420 nan 0.000 0.225 94 P C 1.455 178.678 177.300 -0.129 0.000 1.156 94 P CA 0.913 63.915 63.100 -0.163 0.000 0.787 94 P CB -0.061 31.517 31.700 -0.203 0.000 0.802 95 I N -0.901 119.591 120.570 -0.130 0.000 2.353 95 I HA -0.185 3.986 4.170 0.002 0.000 0.248 95 I C 2.728 178.898 176.117 0.088 0.000 1.119 95 I CA 1.178 62.462 61.300 -0.026 0.000 1.417 95 I CB -0.750 37.198 38.000 -0.086 0.000 1.078 95 I HN 0.025 nan 8.210 nan 0.000 0.421 96 H N 0.273 119.265 119.070 -0.130 0.000 2.389 96 H HA -0.174 4.383 4.556 0.002 0.000 0.299 96 H C 2.404 177.646 175.328 -0.143 0.000 1.081 96 H CA 1.050 57.005 56.048 -0.155 0.000 1.345 96 H CB 0.356 30.003 29.762 -0.191 0.000 1.393 96 H HN 0.005 nan 8.280 nan 0.000 0.520 97 K N 0.383 120.747 120.400 -0.059 0.000 2.097 97 K HA -0.146 4.175 4.320 0.002 0.000 0.206 97 K C 1.958 178.457 176.600 -0.169 0.000 1.049 97 K CA 1.512 57.714 56.287 -0.142 0.000 0.933 97 K CB -0.175 32.246 32.500 -0.131 0.000 0.717 97 K HN 0.533 nan 8.250 nan 0.000 0.442 98 E N -1.626 118.460 120.200 -0.190 0.000 2.152 98 E HA -0.019 4.332 4.350 0.002 0.000 0.192 98 E C -0.436 175.790 176.600 -0.623 0.000 0.983 98 E CA 0.786 56.930 56.400 -0.428 0.000 0.818 98 E CB 0.214 29.622 29.700 -0.486 0.000 0.758 98 E HN 0.441 nan 8.360 nan 0.000 0.467 99 F N -0.063 119.762 119.950 -0.207 0.000 2.622 99 F HA 0.290 4.818 4.527 0.001 0.000 0.338 99 F C -2.016 173.476 175.800 -0.513 0.000 1.334 99 F CA -2.111 55.647 58.000 -0.403 0.000 1.179 99 F CB 1.536 40.163 39.000 -0.621 0.000 1.471 99 F HN -0.052 nan 8.300 nan 0.000 0.576 100 P HA -0.128 nan 4.420 nan 0.000 0.234 100 P C 1.170 178.424 177.300 -0.077 0.000 1.167 100 P CA 1.053 64.037 63.100 -0.193 0.000 0.763 100 P CB -0.129 31.490 31.700 -0.134 0.000 0.835 101 W N -1.112 120.233 121.300 0.075 0.000 3.197 101 W HA 0.336 4.997 4.660 0.001 0.000 0.274 101 W C 0.365 176.951 176.519 0.111 0.000 1.297 101 W CA -0.653 56.732 57.345 0.067 0.000 1.662 101 W CB -0.947 28.538 29.460 0.041 0.000 1.106 101 W HN -0.145 nan 8.180 nan 0.000 0.663 102 I N 3.756 124.138 120.570 -0.314 0.000 2.519 102 I HA 0.083 4.254 4.170 0.002 0.000 0.287 102 I C 1.042 177.193 176.117 0.056 0.000 1.047 102 I CA -0.093 61.091 61.300 -0.194 0.000 1.381 102 I CB 1.197 38.831 38.000 -0.611 0.000 1.417 102 I HN -0.083 nan 8.210 nan 0.000 0.540 103 S N 4.158 119.916 115.700 0.096 0.000 2.603 103 S HA 0.205 4.676 4.470 0.002 0.000 0.268 103 S C 0.976 175.468 174.600 -0.181 0.000 1.317 103 S CA -0.398 57.814 58.200 0.020 0.000 1.012 103 S CB 1.614 64.819 63.200 0.008 0.000 0.926 103 S HN 0.732 nan 8.310 nan 0.000 0.539 104 S N 1.965 117.520 115.700 -0.241 0.000 2.359 104 S HA -0.025 4.446 4.470 0.002 0.000 0.224 104 S C 2.150 176.317 174.600 -0.721 0.000 1.035 104 S CA 1.413 59.231 58.200 -0.635 0.000 1.018 104 S CB -1.242 61.721 63.200 -0.395 0.000 0.876 104 S HN 0.967 nan 8.310 nan 0.000 0.448 105 G N 1.532 110.177 108.800 -0.259 0.000 2.442 105 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 105 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 105 G C 1.042 175.946 174.900 0.007 0.000 1.141 105 G CA 1.124 46.197 45.100 -0.045 0.000 0.763 105 G HN 0.377 nan 8.290 nan 0.000 0.554 106 D N -0.165 120.238 120.400 0.004 0.000 2.117 106 D HA -0.068 4.573 4.640 0.002 0.000 0.198 106 D C 2.377 178.749 176.300 0.119 0.000 0.982 106 D CA 0.431 54.582 54.000 0.251 0.000 0.828 106 D CB -0.277 40.757 40.800 0.390 0.000 0.967 106 D HN 0.242 nan 8.370 nan 0.000 0.464 107 L N -0.046 121.046 121.223 -0.218 0.000 1.994 107 L HA -0.138 4.203 4.340 0.002 0.000 0.208 107 L C 1.955 178.744 176.870 -0.134 0.000 1.071 107 L CA 1.549 56.182 54.840 -0.346 0.000 0.745 107 L CB -0.650 40.990 42.059 -0.699 0.000 0.892 107 L HN -0.104 nan 8.230 nan 0.000 0.431 108 F N -0.054 119.886 119.950 -0.018 0.000 2.171 108 F HA -0.174 4.354 4.527 0.001 0.000 0.300 108 F C 2.930 178.758 175.800 0.046 0.000 1.090 108 F CA 1.128 59.141 58.000 0.022 0.000 1.293 108 F CB -1.760 37.276 39.000 0.061 0.000 1.013 108 F HN 0.395 nan 8.300 nan 0.000 0.486 109 S N -0.026 115.848 115.700 0.291 0.000 2.395 109 S HA -0.109 4.362 4.470 0.002 0.000 0.225 109 S C 2.006 176.703 174.600 0.161 0.000 1.027 109 S CA 0.699 59.065 58.200 0.276 0.000 0.965 109 S CB -0.894 62.520 63.200 0.356 0.000 0.812 109 S HN 0.247 nan 8.310 nan 0.000 0.482 110 L N 2.699 123.898 121.223 -0.039 0.000 2.141 110 L HA 0.233 4.573 4.340 0.002 0.000 0.209 110 L C 2.387 179.136 176.870 -0.202 0.000 1.094 110 L CA 1.733 56.336 54.840 -0.395 0.000 0.763 110 L CB -1.406 40.267 42.059 -0.644 0.000 0.908 110 L HN 0.407 nan 8.230 nan 0.000 0.437 111 G N -0.904 107.842 108.800 -0.090 0.000 2.446 111 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 111 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 111 G C 1.538 176.429 174.900 -0.015 0.000 1.168 111 G CA 0.628 45.688 45.100 -0.066 0.000 0.771 111 G HN 0.572 nan 8.290 nan 0.000 0.551 112 G N 0.318 109.184 108.800 0.110 0.000 2.440 112 G HA2 -0.156 3.805 3.960 0.002 0.000 0.218 112 G HA3 -0.156 3.805 3.960 0.002 0.000 0.218 112 G C 1.799 176.853 174.900 0.256 0.000 1.154 112 G CA 1.272 46.520 45.100 0.247 0.000 0.767 112 G HN 0.335 nan 8.290 nan 0.000 0.552 113 V N 0.984 121.043 119.914 0.240 0.000 2.295 113 V HA -0.192 3.929 4.120 0.002 0.000 0.246 113 V C 3.180 179.337 176.094 0.106 0.000 1.049 113 V CA 2.406 64.848 62.300 0.237 0.000 1.024 113 V CB -0.998 30.968 31.823 0.239 0.000 0.648 113 V HN 0.402 nan 8.190 nan 0.000 0.447 114 T N 0.388 114.902 114.554 -0.066 0.000 2.746 114 T HA -0.178 4.173 4.350 0.002 0.000 0.267 114 T C 2.067 176.648 174.700 -0.199 0.000 1.039 114 T CA 1.624 63.525 62.100 -0.331 0.000 1.142 114 T CB -0.481 67.991 68.868 -0.660 0.000 0.866 114 T HN 0.574 nan 8.240 nan 0.000 0.444 115 A N 1.146 123.887 122.820 -0.132 0.000 1.865 115 A HA -0.094 4.226 4.320 0.002 0.000 0.217 115 A C 2.617 180.145 177.584 -0.094 0.000 1.191 115 A CA 1.712 53.691 52.037 -0.096 0.000 0.623 115 A CB -1.197 17.768 19.000 -0.059 0.000 0.826 115 A HN 0.340 nan 8.150 nan 0.000 0.444 116 V N 0.169 120.007 119.914 -0.127 0.000 2.287 116 V HA -0.339 3.782 4.120 0.002 0.000 0.248 116 V C 2.704 178.612 176.094 -0.311 0.000 1.053 116 V CA 2.348 64.448 62.300 -0.334 0.000 1.027 116 V CB -0.950 30.583 31.823 -0.483 0.000 0.646 116 V HN 0.639 nan 8.190 nan 0.000 0.447 117 Q N -0.781 118.940 119.800 -0.133 0.000 2.079 117 Q HA -0.183 4.158 4.340 0.002 0.000 0.200 117 Q C 2.257 178.255 176.000 -0.004 0.000 0.974 117 Q CA 1.151 56.928 55.803 -0.043 0.000 0.840 117 Q CB -0.187 28.642 28.738 0.152 0.000 0.898 117 Q HN 0.578 nan 8.270 nan 0.000 0.430 118 E N 0.229 120.426 120.200 -0.006 0.000 2.347 118 E HA -0.038 4.313 4.350 0.002 0.000 0.196 118 E C 1.286 177.894 176.600 0.012 0.000 1.008 118 E CA 0.728 57.133 56.400 0.010 0.000 0.852 118 E CB 0.081 29.763 29.700 -0.031 0.000 0.783 118 E HN 0.396 nan 8.360 nan 0.000 0.505 119 M N -0.192 119.405 119.600 -0.006 0.000 2.493 119 M HA 0.046 4.527 4.480 0.002 0.000 0.244 119 M C -0.223 176.116 176.300 0.065 0.000 1.182 119 M CA 0.231 55.555 55.300 0.040 0.000 0.981 119 M CB 0.219 32.861 32.600 0.072 0.000 1.551 119 M HN -0.064 nan 8.290 nan 0.000 0.476 120 Q N -1.232 118.582 119.800 0.024 0.000 2.465 120 Q HA -0.143 4.198 4.340 0.002 0.000 0.248 120 Q C 0.487 176.469 176.000 -0.030 0.000 0.819 120 Q CA 0.314 56.146 55.803 0.049 0.000 1.219 120 Q CB -1.975 26.836 28.738 0.122 0.000 1.472 120 Q HN 0.752 nan 8.270 nan 0.000 0.630 121 G N 0.799 109.406 108.800 -0.321 0.000 2.494 121 G HA2 0.526 4.487 3.960 0.002 0.000 0.270 121 G HA3 0.526 4.487 3.960 0.002 0.000 0.270 121 G C -2.251 172.215 174.900 -0.724 0.000 1.423 121 G CA -0.521 44.046 45.100 -0.888 0.000 1.055 121 G HN 0.074 nan 8.290 nan 0.000 0.536 122 P HA 0.307 nan 4.420 nan 0.000 0.279 122 P C -0.828 176.340 177.300 -0.219 0.000 1.276 122 P CA -0.718 62.142 63.100 -0.400 0.000 0.801 122 P CB 0.861 32.362 31.700 -0.330 0.000 1.127 123 K N 0.941 121.296 120.400 -0.075 0.000 2.322 123 K HA 0.349 4.670 4.320 0.002 0.000 0.283 123 K C 0.001 176.607 176.600 0.009 0.000 1.042 123 K CA -0.268 56.013 56.287 -0.009 0.000 0.958 123 K CB 0.020 32.526 32.500 0.010 0.000 0.984 123 K HN 0.408 nan 8.250 nan 0.000 0.473 124 I N 5.845 126.457 120.570 0.070 0.000 2.382 124 I HA 0.244 4.415 4.170 0.002 0.000 0.286 124 I C -2.217 173.977 176.117 0.130 0.000 1.002 124 I CA -2.735 58.635 61.300 0.116 0.000 1.135 124 I CB 1.265 39.403 38.000 0.229 0.000 1.288 124 I HN 0.143 nan 8.210 nan 0.000 0.448 125 P HA 0.076 nan 4.420 nan 0.000 0.271 125 P C -1.036 176.321 177.300 0.095 0.000 1.216 125 P CA 0.099 63.208 63.100 0.015 0.000 0.776 125 P CB 0.633 32.286 31.700 -0.078 0.000 0.881 126 W N 3.948 125.166 121.300 -0.137 0.000 2.936 126 W HA 0.520 5.181 4.660 0.002 0.000 0.338 126 W C -1.055 175.304 176.519 -0.266 0.000 1.121 126 W CA -0.721 56.568 57.345 -0.094 0.000 1.209 126 W CB 1.772 31.318 29.460 0.144 0.000 1.420 126 W HN 0.187 nan 8.180 nan 0.000 0.516 127 R N 4.014 123.791 120.500 -1.206 0.000 2.562 127 R HA 0.567 4.907 4.340 0.002 0.000 0.298 127 R C -0.286 174.911 176.300 -1.838 0.000 0.961 127 R CA -0.702 54.591 56.100 -1.346 0.000 0.881 127 R CB 1.276 30.914 30.300 -1.103 0.000 1.159 127 R HN 0.683 nan 8.270 nan 0.000 0.450 128 C N -0.578 117.876 119.300 -1.410 0.000 2.347 128 C HA 0.927 5.388 4.460 0.002 0.000 0.366 128 C C 1.337 176.164 174.990 -0.271 0.000 1.241 128 C CA 0.424 58.912 59.018 -0.883 0.000 2.360 128 C CB 0.656 28.047 27.740 -0.582 0.000 2.290 128 C HN 1.032 nan 8.230 nan 0.000 0.587 129 G N 0.383 109.162 108.800 -0.035 0.000 2.318 129 G HA2 -0.086 3.875 3.960 0.002 0.000 0.172 129 G HA3 -0.086 3.875 3.960 0.002 0.000 0.172 129 G C 0.055 174.928 174.900 -0.044 0.000 1.002 129 G CA -0.420 44.705 45.100 0.041 0.000 0.697 129 G HN 0.927 nan 8.290 nan 0.000 0.483 130 R N 0.036 120.463 120.500 -0.122 0.000 2.679 130 R HA 0.492 4.833 4.340 0.002 0.000 0.268 130 R C -0.357 175.643 176.300 -0.501 0.000 1.044 130 R CA 0.221 56.082 56.100 -0.398 0.000 1.105 130 R CB 1.182 31.348 30.300 -0.224 0.000 0.989 130 R HN 0.095 nan 8.270 nan 0.000 0.447 131 V N 2.123 121.423 119.914 -1.023 0.000 2.638 131 V HA 0.090 4.211 4.120 0.002 0.000 0.306 131 V C -0.800 175.085 176.094 -0.349 0.000 1.052 131 V CA -1.026 60.956 62.300 -0.529 0.000 0.885 131 V CB 2.100 33.709 31.823 -0.356 0.000 0.999 131 V HN 0.660 nan 8.190 nan 0.000 0.424 132 D N 3.183 123.518 120.400 -0.109 0.000 2.401 132 D HA 0.349 4.990 4.640 0.002 0.000 0.254 132 D C 0.598 176.958 176.300 0.099 0.000 1.192 132 D CA 0.379 54.383 54.000 0.007 0.000 0.885 132 D CB 1.118 41.940 40.800 0.036 0.000 1.147 132 D HN 0.774 nan 8.370 nan 0.000 0.478 133 T N -0.241 114.421 114.554 0.180 0.000 2.944 133 T HA 0.663 5.014 4.350 0.002 0.000 0.284 133 T C -2.564 172.323 174.700 0.311 0.000 1.010 133 T CA -2.088 60.151 62.100 0.233 0.000 1.025 133 T CB 1.607 70.622 68.868 0.245 0.000 1.079 133 T HN -0.032 nan 8.240 nan 0.000 0.516 134 P HA 0.222 nan 4.420 nan 0.000 0.272 134 P C 0.784 177.960 177.300 -0.206 0.000 1.230 134 P CA -0.401 62.758 63.100 0.097 0.000 0.788 134 P CB 0.474 32.195 31.700 0.035 0.000 0.949 135 E N 1.246 121.026 120.200 -0.699 0.000 2.187 135 E HA -0.291 4.060 4.350 0.002 0.000 0.199 135 E C 1.097 177.312 176.600 -0.642 0.000 1.004 135 E CA 1.750 57.282 56.400 -1.448 0.000 0.813 135 E CB -0.165 28.887 29.700 -1.081 0.000 0.736 135 E HN 0.510 nan 8.360 nan 0.000 0.468 136 D N -0.675 119.541 120.400 -0.307 0.000 2.312 136 D HA -0.124 4.517 4.640 0.002 0.000 0.211 136 D C 1.609 177.869 176.300 -0.067 0.000 0.964 136 D CA 1.423 55.336 54.000 -0.146 0.000 0.877 136 D CB -0.339 40.410 40.800 -0.084 0.000 0.924 136 D HN 0.256 nan 8.370 nan 0.000 0.515 137 T N -2.240 112.293 114.554 -0.036 0.000 3.129 137 T HA 0.018 4.369 4.350 0.002 0.000 0.251 137 T C 0.803 175.559 174.700 0.094 0.000 1.117 137 T CA -0.202 61.936 62.100 0.064 0.000 1.034 137 T CB -0.611 68.336 68.868 0.132 0.000 0.968 137 T HN -0.096 nan 8.240 nan 0.000 0.526 138 T N 5.300 119.883 114.554 0.048 0.000 2.769 138 T HA 0.298 4.649 4.350 0.002 0.000 0.293 138 T C -2.413 172.337 174.700 0.083 0.000 0.931 138 T CA -0.987 61.179 62.100 0.110 0.000 1.139 138 T CB 0.699 69.620 68.868 0.089 0.000 0.881 138 T HN 0.260 nan 8.240 nan 0.000 0.532 139 P HA 0.233 nan 4.420 nan 0.000 0.270 139 P C -0.283 177.055 177.300 0.064 0.000 1.223 139 P CA -0.427 62.720 63.100 0.079 0.000 0.785 139 P CB 0.528 32.280 31.700 0.087 0.000 0.923 140 D N -0.071 120.355 120.400 0.044 0.000 2.354 140 D HA 0.162 4.803 4.640 0.002 0.000 0.247 140 D C 0.423 176.748 176.300 0.041 0.000 1.138 140 D CA -0.073 53.950 54.000 0.039 0.000 0.958 140 D CB 0.071 40.887 40.800 0.027 0.000 1.144 140 D HN 0.310 nan 8.370 nan 0.000 0.458 141 N N -0.445 118.279 118.700 0.039 0.000 2.326 141 N HA 0.339 5.080 4.740 0.002 0.000 0.239 141 N C 0.938 176.468 175.510 0.035 0.000 1.301 141 N CA 0.159 53.230 53.050 0.036 0.000 0.909 141 N CB 0.590 39.098 38.487 0.034 0.000 1.156 141 N HN 0.590 nan 8.380 nan 0.000 0.462 142 G N -0.269 108.552 108.800 0.035 0.000 2.179 142 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 142 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 142 G C 0.809 175.750 174.900 0.068 0.000 0.990 142 G CA -0.267 44.863 45.100 0.050 0.000 0.646 142 G HN 0.557 nan 8.290 nan 0.000 0.517 143 R N -0.454 120.077 120.500 0.051 0.000 2.297 143 R HA 0.314 4.655 4.340 0.002 0.000 0.197 143 R C 0.781 177.163 176.300 0.136 0.000 0.943 143 R CA 0.234 56.380 56.100 0.076 0.000 1.038 143 R CB 0.068 30.389 30.300 0.035 0.000 0.957 143 R HN 0.405 nan 8.270 nan 0.000 0.484 144 L N 2.078 123.322 121.223 0.035 0.000 2.343 144 L HA 0.351 4.692 4.340 0.002 0.000 0.275 144 L C -2.047 174.788 176.870 -0.058 0.000 1.056 144 L CA -2.381 52.422 54.840 -0.062 0.000 0.804 144 L CB 0.696 42.534 42.059 -0.368 0.000 1.203 144 L HN -0.158 nan 8.230 nan 0.000 0.440 145 P HA 0.119 nan 4.420 nan 0.000 0.271 145 P C -1.225 176.026 177.300 -0.081 0.000 1.216 145 P CA -0.357 62.493 63.100 -0.416 0.000 0.776 145 P CB 0.627 31.845 31.700 -0.803 0.000 0.881 146 D N 0.947 121.328 120.400 -0.032 0.000 2.329 146 D HA 0.333 4.974 4.640 0.002 0.000 0.246 146 D C 0.911 177.140 176.300 -0.118 0.000 1.111 146 D CA -0.363 53.589 54.000 -0.080 0.000 0.941 146 D CB 0.951 41.649 40.800 -0.171 0.000 1.169 146 D HN 0.340 nan 8.370 nan 0.000 0.441 147 A N 0.686 123.480 122.820 -0.045 0.000 2.343 147 A HA 0.010 4.331 4.320 0.002 0.000 0.223 147 A C 0.645 178.208 177.584 -0.035 0.000 1.214 147 A CA -0.113 51.889 52.037 -0.058 0.000 0.900 147 A CB 0.118 19.031 19.000 -0.146 0.000 0.942 147 A HN 0.472 nan 8.150 nan 0.000 0.507 148 D N -0.246 120.153 120.400 -0.003 0.000 2.434 148 D HA 0.249 4.890 4.640 0.002 0.000 0.232 148 D C 0.260 176.540 176.300 -0.032 0.000 1.166 148 D CA 0.166 54.191 54.000 0.042 0.000 0.830 148 D CB 0.101 40.948 40.800 0.078 0.000 0.960 148 D HN 0.095 nan 8.370 nan 0.000 0.497 149 K N 0.231 120.565 120.400 -0.111 0.000 2.380 149 K HA 0.455 4.776 4.320 0.002 0.000 0.243 149 K C -0.344 176.293 176.600 0.061 0.000 1.071 149 K CA -0.735 55.478 56.287 -0.124 0.000 0.942 149 K CB 0.939 33.126 32.500 -0.522 0.000 1.324 149 K HN 0.039 nan 8.250 nan 0.000 0.517 150 D N -1.293 119.194 120.400 0.145 0.000 2.654 150 D HA 0.375 5.016 4.640 0.002 0.000 0.255 150 D C 0.465 176.943 176.300 0.297 0.000 1.101 150 D CA -0.610 53.516 54.000 0.210 0.000 1.116 150 D CB 0.337 41.247 40.800 0.184 0.000 1.348 150 D HN 0.357 nan 8.370 nan 0.000 0.609 151 A N -0.085 122.904 122.820 0.282 0.000 1.927 151 A HA -0.068 4.253 4.320 0.002 0.000 0.220 151 A C 2.046 179.830 177.584 0.334 0.000 1.185 151 A CA 2.656 54.918 52.037 0.375 0.000 0.639 151 A CB -1.713 17.478 19.000 0.320 0.000 0.820 151 A HN 0.677 nan 8.150 nan 0.000 0.451 152 G N -1.762 107.181 108.800 0.239 0.000 2.433 152 G HA2 -0.289 3.672 3.960 0.002 0.000 0.216 152 G HA3 -0.289 3.672 3.960 0.002 0.000 0.216 152 G C 1.554 176.599 174.900 0.241 0.000 1.186 152 G CA 1.295 46.509 45.100 0.190 0.000 0.779 152 G HN 0.642 nan 8.290 nan 0.000 0.543 153 Y N 1.214 121.619 120.300 0.175 0.000 2.128 153 Y HA -0.181 4.370 4.550 0.002 0.000 0.284 153 Y C 2.849 178.912 175.900 0.272 0.000 1.154 153 Y CA 1.955 60.170 58.100 0.191 0.000 1.149 153 Y CB -0.399 38.154 38.460 0.154 0.000 0.976 153 Y HN 0.037 nan 8.280 nan 0.000 0.505 154 V N 1.006 121.205 119.914 0.475 0.000 2.287 154 V HA -0.335 3.786 4.120 0.002 0.000 0.248 154 V C 2.558 178.969 176.094 0.528 0.000 1.053 154 V CA 2.357 64.962 62.300 0.509 0.000 1.027 154 V CB -0.788 31.341 31.823 0.510 0.000 0.646 154 V HN 0.388 nan 8.190 nan 0.000 0.447 155 R N -0.340 120.422 120.500 0.437 0.000 2.070 155 R HA -0.179 4.162 4.340 0.002 0.000 0.233 155 R C 2.463 178.906 176.300 0.239 0.000 1.137 155 R CA 2.269 58.586 56.100 0.361 0.000 0.945 155 R CB -0.629 29.788 30.300 0.194 0.000 0.845 155 R HN 0.493 nan 8.270 nan 0.000 0.430 156 T N 0.686 115.321 114.554 0.136 0.000 2.684 156 T HA -0.189 4.162 4.350 0.002 0.000 0.267 156 T C 1.339 176.025 174.700 -0.023 0.000 1.036 156 T CA 1.635 63.758 62.100 0.038 0.000 1.148 156 T CB -0.404 68.464 68.868 0.001 0.000 0.863 156 T HN 0.293 nan 8.240 nan 0.000 0.436 157 F N 1.097 120.916 119.950 -0.218 0.000 2.043 157 F HA -0.152 4.376 4.527 0.002 0.000 0.297 157 F C 1.734 177.408 175.800 -0.211 0.000 1.121 157 F CA 1.471 59.273 58.000 -0.329 0.000 1.199 157 F CB -0.536 38.126 39.000 -0.563 0.000 0.968 157 F HN 0.114 nan 8.300 nan 0.000 0.478 158 F N 0.395 120.399 119.950 0.090 0.000 2.408 158 F HA -0.167 4.361 4.527 0.002 0.000 0.300 158 F C 2.436 178.214 175.800 -0.037 0.000 1.090 158 F CA 1.012 59.048 58.000 0.061 0.000 1.427 158 F CB -0.742 38.389 39.000 0.219 0.000 1.070 158 F HN 0.079 nan 8.300 nan 0.000 0.549 159 Q N 0.295 120.144 119.800 0.082 0.000 2.124 159 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 159 Q C 2.345 178.290 176.000 -0.092 0.000 0.977 159 Q CA 1.113 56.931 55.803 0.026 0.000 0.850 159 Q CB -0.471 28.278 28.738 0.018 0.000 0.901 159 Q HN 0.344 nan 8.270 nan 0.000 0.429 160 R N -0.073 120.283 120.500 -0.240 0.000 2.241 160 R HA -0.060 4.281 4.340 0.002 0.000 0.224 160 R C 1.182 177.307 176.300 -0.292 0.000 1.101 160 R CA 0.695 56.576 56.100 -0.365 0.000 0.995 160 R CB 0.050 30.068 30.300 -0.469 0.000 0.870 160 R HN 0.221 nan 8.270 nan 0.000 0.463 161 L N 0.138 121.315 121.223 -0.077 0.000 2.769 161 L HA 0.173 4.514 4.340 0.002 0.000 0.240 161 L C 0.103 177.170 176.870 0.328 0.000 1.163 161 L CA -0.230 54.760 54.840 0.249 0.000 0.962 161 L CB 0.217 42.453 42.059 0.296 0.000 1.258 161 L HN 0.185 nan 8.230 nan 0.000 0.513 162 N N 0.524 119.331 118.700 0.178 0.000 2.776 162 N HA -0.134 4.607 4.740 0.002 0.000 0.250 162 N C -0.308 175.298 175.510 0.159 0.000 1.112 162 N CA 0.881 54.031 53.050 0.168 0.000 0.733 162 N CB -0.366 38.254 38.487 0.222 0.000 1.097 162 N HN 0.198 nan 8.380 nan 0.000 0.558 163 M N 0.998 120.717 119.600 0.199 0.000 2.300 163 M HA 0.260 4.741 4.480 0.002 0.000 0.348 163 M C 0.925 177.311 176.300 0.143 0.000 1.151 163 M CA -0.515 54.886 55.300 0.168 0.000 1.046 163 M CB 1.418 34.146 32.600 0.213 0.000 1.647 163 M HN 0.151 nan 8.290 nan 0.000 0.451 164 N N 1.426 120.186 118.700 0.099 0.000 2.431 164 N HA 0.200 4.941 4.740 0.002 0.000 0.289 164 N C 0.158 175.738 175.510 0.116 0.000 1.277 164 N CA -0.281 52.828 53.050 0.098 0.000 0.972 164 N CB 0.297 38.827 38.487 0.071 0.000 1.143 164 N HN 0.362 nan 8.380 nan 0.000 0.578 165 D N -0.741 119.741 120.400 0.137 0.000 2.097 165 D HA -0.177 4.464 4.640 0.002 0.000 0.195 165 D C 1.840 178.244 176.300 0.174 0.000 0.989 165 D CA 1.442 55.582 54.000 0.232 0.000 0.827 165 D CB -0.275 40.625 40.800 0.167 0.000 0.966 165 D HN 0.714 nan 8.370 nan 0.000 0.456 166 R N 1.299 121.866 120.500 0.112 0.000 2.096 166 R HA -0.128 4.213 4.340 0.002 0.000 0.235 166 R C 1.765 178.145 176.300 0.133 0.000 1.127 166 R CA 1.418 57.587 56.100 0.116 0.000 0.968 166 R CB -0.172 30.187 30.300 0.097 0.000 0.861 166 R HN 0.171 nan 8.270 nan 0.000 0.440 167 E N 0.413 120.657 120.200 0.073 0.000 2.051 167 E HA -0.152 4.199 4.350 0.002 0.000 0.192 167 E C 2.116 178.663 176.600 -0.089 0.000 0.991 167 E CA 1.592 58.003 56.400 0.018 0.000 0.799 167 E CB -0.039 29.667 29.700 0.010 0.000 0.748 167 E HN 0.155 nan 8.360 nan 0.000 0.449 168 V N 0.991 120.798 119.914 -0.179 0.000 2.255 168 V HA -0.250 3.871 4.120 0.002 0.000 0.247 168 V C 2.351 178.261 176.094 -0.307 0.000 1.051 168 V CA 1.509 63.521 62.300 -0.480 0.000 1.018 168 V CB -0.384 31.189 31.823 -0.417 0.000 0.641 168 V HN 0.142 nan 8.190 nan 0.000 0.445 169 V N 0.209 120.058 119.914 -0.107 0.000 2.343 169 V HA -0.256 3.865 4.120 0.002 0.000 0.247 169 V C 2.677 178.967 176.094 0.327 0.000 1.051 169 V CA 1.977 64.318 62.300 0.068 0.000 1.036 169 V CB -1.167 30.718 31.823 0.102 0.000 0.654 169 V HN 0.566 nan 8.190 nan 0.000 0.451 170 A N -0.217 122.832 122.820 0.382 0.000 1.902 170 A HA -0.157 4.164 4.320 0.002 0.000 0.217 170 A C 2.216 180.090 177.584 0.484 0.000 1.181 170 A CA 1.778 54.104 52.037 0.483 0.000 0.623 170 A CB -0.545 18.642 19.000 0.312 0.000 0.818 170 A HN 0.500 nan 8.150 nan 0.000 0.443 171 L N -1.914 119.399 121.223 0.149 0.000 2.131 171 L HA -0.166 4.175 4.340 0.002 0.000 0.210 171 L C 2.696 179.521 176.870 -0.075 0.000 1.092 171 L CA 1.481 56.353 54.840 0.053 0.000 0.759 171 L CB -0.368 41.574 42.059 -0.194 0.000 0.903 171 L HN 0.393 nan 8.230 nan 0.000 0.435 172 M N 0.000 119.447 119.600 -0.257 0.000 2.374 172 M HA -0.054 4.427 4.480 0.002 0.000 0.264 172 M C 1.896 177.586 176.300 -1.016 0.000 1.067 172 M CA 1.154 56.076 55.300 -0.629 0.000 1.103 172 M CB -0.531 31.754 32.600 -0.525 0.000 1.402 172 M HN 0.149 nan 8.290 nan 0.000 0.444 173 G N -1.031 107.431 108.800 -0.562 0.000 2.653 173 G HA2 0.006 3.967 3.960 0.002 0.000 0.212 173 G HA3 0.006 3.967 3.960 0.002 0.000 0.212 173 G C 1.351 175.875 174.900 -0.627 0.000 1.138 173 G CA 0.700 45.322 45.100 -0.798 0.000 0.782 173 G HN 0.589 nan 8.290 nan 0.000 0.535 174 A N -0.432 122.109 122.820 -0.465 0.000 2.167 174 A HA 0.130 4.451 4.320 0.002 0.000 0.214 174 A C 1.687 179.116 177.584 -0.257 0.000 1.151 174 A CA 0.449 52.281 52.037 -0.342 0.000 0.735 174 A CB -0.507 18.449 19.000 -0.073 0.000 0.802 174 A HN 0.585 nan 8.150 nan 0.000 0.467 175 H N -1.010 117.683 119.070 -0.627 0.000 2.563 175 H HA 0.104 4.661 4.556 0.002 0.000 0.272 175 H C 2.119 177.283 175.328 -0.273 0.000 1.005 175 H CA 0.215 55.978 56.048 -0.476 0.000 1.171 175 H CB 0.257 29.672 29.762 -0.578 0.000 1.351 175 H HN 0.589 nan 8.280 nan 0.000 0.602 176 A N 0.755 123.435 122.820 -0.232 0.000 2.119 176 A HA 0.043 4.364 4.320 0.002 0.000 0.217 176 A C 0.926 178.422 177.584 -0.147 0.000 1.153 176 A CA 0.269 52.211 52.037 -0.159 0.000 0.692 176 A CB -0.088 18.748 19.000 -0.272 0.000 0.799 176 A HN 0.164 nan 8.150 nan 0.000 0.458 177 L N -1.527 119.604 121.223 -0.154 0.000 2.379 177 L HA 0.588 4.929 4.340 0.002 0.000 0.269 177 L C 1.467 178.315 176.870 -0.037 0.000 1.084 177 L CA -0.030 54.761 54.840 -0.081 0.000 0.802 177 L CB 0.529 42.557 42.059 -0.052 0.000 1.175 177 L HN 0.507 nan 8.230 nan 0.000 0.448 178 G N 1.866 110.661 108.800 -0.008 0.000 2.582 178 G HA2 -0.283 3.678 3.960 0.002 0.000 0.288 178 G HA3 -0.283 3.678 3.960 0.002 0.000 0.288 178 G C -0.414 174.463 174.900 -0.038 0.000 1.247 178 G CA 0.695 45.799 45.100 0.007 0.000 0.972 178 G HN 1.074 nan 8.290 nan 0.000 0.557 179 K N -2.276 118.086 120.400 -0.064 0.000 2.735 179 K HA 0.622 4.943 4.320 0.002 0.000 0.295 179 K C -0.398 176.039 176.600 -0.271 0.000 1.052 179 K CA -0.142 56.039 56.287 -0.175 0.000 0.853 179 K CB 0.658 33.012 32.500 -0.244 0.000 1.535 179 K HN 1.385 nan 8.250 nan 0.000 0.383 180 T N -0.967 113.423 114.554 -0.273 0.000 2.918 180 T HA 0.518 4.869 4.350 0.002 0.000 0.283 180 T C -0.775 173.698 174.700 -0.378 0.000 1.001 180 T CA -0.419 61.585 62.100 -0.159 0.000 1.041 180 T CB 0.556 69.425 68.868 0.002 0.000 1.028 180 T HN 0.611 nan 8.240 nan 0.000 0.511 181 H N 1.170 120.269 119.070 0.048 0.000 2.840 181 H HA 0.417 4.974 4.556 0.001 0.000 0.340 181 H C 0.580 175.932 175.328 0.040 0.000 1.004 181 H CA -0.883 55.182 56.048 0.029 0.000 1.288 181 H CB 1.431 31.198 29.762 0.009 0.000 1.607 181 H HN 0.485 nan 8.280 nan 0.000 0.522 182 L N 1.863 123.151 121.223 0.108 0.000 2.051 182 L HA -0.236 4.105 4.340 0.002 0.000 0.214 182 L C 1.841 178.744 176.870 0.055 0.000 1.076 182 L CA 1.820 56.693 54.840 0.056 0.000 0.758 182 L CB -0.115 41.954 42.059 0.016 0.000 0.890 182 L HN 0.548 nan 8.230 nan 0.000 0.433 183 K N -0.884 119.560 120.400 0.073 0.000 2.288 183 K HA -0.061 4.260 4.320 0.002 0.000 0.201 183 K C 1.652 178.283 176.600 0.051 0.000 1.048 183 K CA 0.884 57.200 56.287 0.048 0.000 0.956 183 K CB -0.241 32.281 32.500 0.037 0.000 0.746 183 K HN 0.446 nan 8.250 nan 0.000 0.461 184 N N 0.437 119.187 118.700 0.084 0.000 2.245 184 N HA -0.075 4.666 4.740 0.002 0.000 0.185 184 N C 1.741 177.309 175.510 0.095 0.000 1.036 184 N CA 1.637 54.732 53.050 0.075 0.000 0.857 184 N CB -0.102 38.436 38.487 0.086 0.000 1.015 184 N HN 0.152 nan 8.380 nan 0.000 0.436 185 S N -1.934 113.851 115.700 0.142 0.000 2.540 185 S HA 0.392 4.863 4.470 0.002 0.000 0.222 185 S C 1.203 175.882 174.600 0.132 0.000 1.008 185 S CA 0.394 58.703 58.200 0.182 0.000 0.939 185 S CB 0.984 64.359 63.200 0.292 0.000 0.865 185 S HN 0.436 nan 8.310 nan 0.000 0.499 186 G N 0.236 109.051 108.800 0.025 0.000 2.131 186 G HA2 -0.207 3.754 3.960 0.002 0.000 0.223 186 G HA3 -0.207 3.754 3.960 0.002 0.000 0.223 186 G C -0.317 174.331 174.900 -0.420 0.000 0.990 186 G CA 0.108 45.098 45.100 -0.182 0.000 0.671 186 G HN 0.541 nan 8.290 nan 0.000 0.521 187 Y N -0.657 119.651 120.300 0.013 0.000 2.536 187 Y HA 0.748 5.299 4.550 0.002 0.000 0.347 187 Y C 0.078 175.969 175.900 -0.015 0.000 1.000 187 Y CA -1.248 56.851 58.100 -0.002 0.000 1.051 187 Y CB 2.214 40.674 38.460 0.001 0.000 1.259 187 Y HN 0.097 nan 8.280 nan 0.000 0.468 188 E N 0.731 121.012 120.200 0.134 0.000 2.275 188 E HA 0.706 5.057 4.350 0.002 0.000 0.270 188 E C -0.525 176.094 176.600 0.032 0.000 0.882 188 E CA -0.264 56.161 56.400 0.042 0.000 0.758 188 E CB 1.821 31.529 29.700 0.012 0.000 1.195 188 E HN 0.900 nan 8.360 nan 0.000 0.419 189 G N 3.506 112.292 108.800 -0.025 0.000 2.357 189 G HA2 0.041 4.002 3.960 0.002 0.000 0.643 189 G HA3 0.041 4.002 3.960 0.002 0.000 0.643 189 G C -2.799 172.093 174.900 -0.013 0.000 1.358 189 G CA -0.568 44.532 45.100 -0.000 0.000 0.986 189 G HN 0.518 nan 8.290 nan 0.000 0.620 190 P HA 0.048 nan 4.420 nan 0.000 0.271 190 P C 0.625 177.940 177.300 0.024 0.000 1.212 190 P CA 0.342 63.502 63.100 0.100 0.000 0.788 190 P CB 0.460 32.269 31.700 0.182 0.000 0.865 191 Q N 0.033 119.834 119.800 0.002 0.000 2.297 191 Q HA 0.148 4.488 4.340 0.002 0.000 0.204 191 Q C 0.796 176.768 176.000 -0.047 0.000 0.962 191 Q CA 1.126 56.908 55.803 -0.035 0.000 0.879 191 Q CB -0.152 28.551 28.738 -0.058 0.000 0.947 191 Q HN 0.850 nan 8.270 nan 0.000 0.462 192 G N -1.390 107.383 108.800 -0.046 0.000 2.539 192 G HA2 0.151 4.112 3.960 0.002 0.000 0.686 192 G HA3 0.151 4.112 3.960 0.002 0.000 0.686 192 G C -0.805 174.079 174.900 -0.026 0.000 1.258 192 G CA -0.615 44.471 45.100 -0.023 0.000 0.846 192 G HN 0.276 nan 8.290 nan 0.000 0.647 193 A N 0.270 123.084 122.820 -0.010 0.000 3.696 193 A HA 1.137 5.458 4.320 0.002 0.000 0.156 193 A C 0.925 178.525 177.584 0.026 0.000 1.732 193 A CA 0.759 52.794 52.037 -0.003 0.000 1.004 193 A CB 0.375 19.367 19.000 -0.014 0.000 1.799 193 A HN 2.761 nan 8.150 nan 0.000 0.665 194 A N -1.311 121.520 122.820 0.019 0.000 2.437 194 A HA 0.683 5.004 4.320 0.002 0.000 0.288 194 A C -0.773 176.826 177.584 0.025 0.000 1.201 194 A CA -0.743 51.308 52.037 0.024 0.000 0.795 194 A CB 0.926 19.923 19.000 -0.004 0.000 1.359 194 A HN 0.632 nan 8.150 nan 0.000 0.435 195 N N 0.183 118.892 118.700 0.016 0.000 2.361 195 N HA 0.390 5.130 4.740 0.002 0.000 0.302 195 N C -1.062 174.454 175.510 0.010 0.000 1.074 195 N CA -0.154 52.902 53.050 0.010 0.000 0.850 195 N CB 1.353 39.834 38.487 -0.010 0.000 1.228 195 N HN 0.698 nan 8.380 nan 0.000 0.491 196 N N 0.345 119.060 118.700 0.024 0.000 2.261 196 N HA 0.070 4.811 4.740 0.002 0.000 0.241 196 N C -1.509 174.037 175.510 0.060 0.000 1.374 196 N CA -0.141 52.933 53.050 0.040 0.000 0.802 196 N CB -0.137 38.376 38.487 0.043 0.000 1.339 196 N HN 0.025 nan 8.380 nan 0.000 0.498 197 V N 0.960 120.908 119.914 0.058 0.000 2.581 197 V HA 0.484 4.605 4.120 0.002 0.000 0.303 197 V C -0.518 175.635 176.094 0.099 0.000 1.041 197 V CA -0.880 61.478 62.300 0.096 0.000 0.907 197 V CB 1.500 33.376 31.823 0.088 0.000 0.994 197 V HN 0.143 nan 8.190 nan 0.000 0.442 198 F N 4.470 124.420 119.950 0.001 0.000 2.444 198 F HA 0.551 5.079 4.527 0.001 0.000 0.360 198 F C 0.707 176.620 175.800 0.188 0.000 1.106 198 F CA 0.468 58.459 58.000 -0.015 0.000 1.170 198 F CB 0.701 39.582 39.000 -0.198 0.000 1.113 198 F HN 0.770 nan 8.300 nan 0.000 0.521 199 T N 1.004 115.589 114.554 0.052 0.000 2.731 199 T HA 0.212 4.563 4.350 0.002 0.000 0.300 199 T C 0.127 174.935 174.700 0.180 0.000 1.283 199 T CA -0.900 61.361 62.100 0.268 0.000 1.005 199 T CB 1.187 70.121 68.868 0.109 0.000 1.420 199 T HN 0.416 nan 8.240 nan 0.000 0.503 200 N N -0.225 118.577 118.700 0.169 0.000 2.421 200 N HA 0.004 4.745 4.740 0.002 0.000 0.201 200 N C 0.954 176.437 175.510 -0.045 0.000 1.198 200 N CA 0.220 53.278 53.050 0.014 0.000 0.838 200 N CB -0.255 38.287 38.487 0.092 0.000 1.011 200 N HN 0.842 nan 8.380 nan 0.000 0.463 201 E N 0.186 120.337 120.200 -0.082 0.000 2.147 201 E HA -0.268 4.083 4.350 0.002 0.000 0.199 201 E C 1.164 177.655 176.600 -0.182 0.000 1.005 201 E CA 0.998 57.328 56.400 -0.115 0.000 0.810 201 E CB -0.253 29.375 29.700 -0.120 0.000 0.736 201 E HN 0.470 nan 8.360 nan 0.000 0.460 202 F N 0.373 120.046 119.950 -0.461 0.000 2.091 202 F HA -0.305 4.222 4.527 0.001 0.000 0.299 202 F C 1.628 177.117 175.800 -0.518 0.000 1.103 202 F CA 1.882 59.539 58.000 -0.571 0.000 1.228 202 F CB -0.435 38.107 39.000 -0.763 0.000 0.984 202 F HN 0.085 nan 8.300 nan 0.000 0.477 203 Y N 0.273 120.445 120.300 -0.213 0.000 2.200 203 Y HA -0.141 4.410 4.550 0.002 0.000 0.290 203 Y C 2.349 178.126 175.900 -0.206 0.000 1.137 203 Y CA 1.389 59.338 58.100 -0.251 0.000 1.163 203 Y CB -1.124 37.265 38.460 -0.119 0.000 0.988 203 Y HN 0.058 nan 8.280 nan 0.000 0.518 204 L N -0.119 121.089 121.223 -0.025 0.000 2.046 204 L HA -0.250 4.091 4.340 0.002 0.000 0.208 204 L C 2.025 178.861 176.870 -0.056 0.000 1.077 204 L CA 1.334 56.154 54.840 -0.032 0.000 0.747 204 L CB -0.557 41.483 42.059 -0.031 0.000 0.896 204 L HN 0.231 nan 8.230 nan 0.000 0.432 205 N N -0.191 118.438 118.700 -0.118 0.000 2.142 205 N HA -0.159 4.582 4.740 0.002 0.000 0.186 205 N C 1.720 177.355 175.510 0.209 0.000 1.023 205 N CA 0.967 53.998 53.050 -0.032 0.000 0.852 205 N CB -0.371 38.041 38.487 -0.124 0.000 0.998 205 N HN 0.090 nan 8.380 nan 0.000 0.424 206 L N 0.919 122.124 121.223 -0.029 0.000 2.046 206 L HA -0.001 4.340 4.340 0.002 0.000 0.208 206 L C 1.912 178.857 176.870 0.126 0.000 1.077 206 L CA 1.336 56.151 54.840 -0.042 0.000 0.747 206 L CB -0.595 41.167 42.059 -0.496 0.000 0.896 206 L HN 0.164 nan 8.230 nan 0.000 0.432 207 L N -1.482 119.758 121.223 0.028 0.000 2.179 207 L HA -0.104 4.237 4.340 0.002 0.000 0.208 207 L C 1.863 178.769 176.870 0.059 0.000 1.096 207 L CA 1.085 55.944 54.840 0.032 0.000 0.779 207 L CB -0.418 41.639 42.059 -0.003 0.000 0.922 207 L HN 0.380 nan 8.230 nan 0.000 0.443 208 N N -1.263 117.467 118.700 0.049 0.000 2.395 208 N HA -0.014 4.727 4.740 0.002 0.000 0.175 208 N C 0.369 175.845 175.510 -0.057 0.000 1.029 208 N CA 0.002 53.054 53.050 0.002 0.000 0.897 208 N CB 0.465 38.945 38.487 -0.012 0.000 0.991 208 N HN 0.240 nan 8.380 nan 0.000 0.441 209 E N 1.146 121.265 120.200 -0.135 0.000 2.312 209 E HA 0.047 4.398 4.350 0.002 0.000 0.259 209 E C -0.821 175.490 176.600 -0.480 0.000 1.122 209 E CA -0.035 56.085 56.400 -0.466 0.000 0.922 209 E CB 0.902 29.969 29.700 -1.055 0.000 1.109 209 E HN 0.073 nan 8.360 nan 0.000 0.442 210 D N 0.788 120.907 120.400 -0.469 0.000 2.477 210 D HA 0.154 4.795 4.640 0.002 0.000 0.239 210 D C -1.201 174.976 176.300 -0.206 0.000 1.102 210 D CA -0.500 53.376 54.000 -0.205 0.000 0.901 210 D CB -0.073 40.668 40.800 -0.098 0.000 1.026 210 D HN 0.196 nan 8.370 nan 0.000 0.515 211 W N 3.221 124.596 121.300 0.125 0.000 2.238 211 W HA 0.393 5.054 4.660 0.002 0.000 0.321 211 W C 0.504 177.184 176.519 0.268 0.000 1.293 211 W CA -0.716 56.744 57.345 0.191 0.000 1.204 211 W CB 0.819 30.368 29.460 0.148 0.000 1.167 211 W HN 0.052 nan 8.180 nan 0.000 0.553 212 K N 2.489 123.186 120.400 0.495 0.000 2.376 212 K HA 0.418 4.739 4.320 0.002 0.000 0.257 212 K C -1.306 175.332 176.600 0.062 0.000 0.939 212 K CA -0.923 55.526 56.287 0.270 0.000 0.809 212 K CB 1.393 33.963 32.500 0.116 0.000 1.121 212 K HN 0.355 nan 8.250 nan 0.000 0.425 213 L N 2.467 123.522 121.223 -0.280 0.000 2.319 213 L HA 0.387 4.728 4.340 0.002 0.000 0.280 213 L C -0.703 175.938 176.870 -0.381 0.000 1.099 213 L CA 0.824 55.187 54.840 -0.796 0.000 0.828 213 L CB 0.396 41.729 42.059 -1.210 0.000 1.150 213 L HN 0.677 nan 8.230 nan 0.000 0.442 214 E N 3.306 123.299 120.200 -0.346 0.000 2.413 214 E HA 0.409 4.760 4.350 0.002 0.000 0.277 214 E C -1.344 175.151 176.600 -0.175 0.000 0.958 214 E CA -1.010 55.274 56.400 -0.193 0.000 0.779 214 E CB 1.721 31.355 29.700 -0.111 0.000 1.278 214 E HN 0.432 nan 8.360 nan 0.000 0.456 215 K N 1.398 121.722 120.400 -0.126 0.000 2.110 215 K HA 0.315 4.636 4.320 0.002 0.000 0.263 215 K C -0.383 176.163 176.600 -0.090 0.000 0.975 215 K CA -0.507 55.714 56.287 -0.111 0.000 0.895 215 K CB 0.954 33.397 32.500 -0.094 0.000 1.060 215 K HN 0.504 nan 8.250 nan 0.000 0.448 216 N N -0.263 118.377 118.700 -0.099 0.000 2.741 216 N HA 0.128 4.869 4.740 0.002 0.000 0.310 216 N C 0.182 175.639 175.510 -0.088 0.000 1.295 216 N CA -0.475 52.523 53.050 -0.085 0.000 0.893 216 N CB 0.350 38.786 38.487 -0.084 0.000 1.247 216 N HN 0.314 nan 8.380 nan 0.000 0.596 217 D N -0.837 119.519 120.400 -0.073 0.000 2.311 217 D HA -0.089 4.552 4.640 0.002 0.000 0.212 217 D C 0.910 177.164 176.300 -0.077 0.000 0.972 217 D CA 1.237 55.199 54.000 -0.064 0.000 0.887 217 D CB -0.187 40.585 40.800 -0.046 0.000 0.915 217 D HN 0.679 nan 8.370 nan 0.000 0.497 218 A N -0.181 122.572 122.820 -0.111 0.000 2.275 218 A HA 0.242 4.563 4.320 0.002 0.000 0.212 218 A C 1.282 178.789 177.584 -0.129 0.000 1.201 218 A CA 1.134 53.096 52.037 -0.124 0.000 0.843 218 A CB -0.737 18.161 19.000 -0.169 0.000 0.873 218 A HN 0.333 nan 8.150 nan 0.000 0.492 219 N N -0.150 118.477 118.700 -0.122 0.000 2.862 219 N HA -0.152 4.589 4.740 0.002 0.000 0.248 219 N C -0.376 175.057 175.510 -0.128 0.000 1.116 219 N CA 0.902 53.889 53.050 -0.106 0.000 0.727 219 N CB -2.628 35.813 38.487 -0.076 0.000 1.083 219 N HN 0.555 nan 8.380 nan 0.000 0.555 220 N N 0.333 118.922 118.700 -0.184 0.000 2.335 220 N HA 0.442 5.183 4.740 0.002 0.000 0.304 220 N C -0.806 174.618 175.510 -0.143 0.000 1.135 220 N CA -0.516 52.410 53.050 -0.207 0.000 0.817 220 N CB 1.030 39.228 38.487 -0.482 0.000 1.294 220 N HN 0.579 nan 8.380 nan 0.000 0.497 221 E N 0.913 121.071 120.200 -0.069 0.000 2.283 221 E HA 0.280 4.631 4.350 0.002 0.000 0.271 221 E C -0.255 176.349 176.600 0.007 0.000 1.031 221 E CA -0.440 55.904 56.400 -0.095 0.000 0.868 221 E CB 1.513 31.111 29.700 -0.170 0.000 1.094 221 E HN 0.520 nan 8.360 nan 0.000 0.401 222 Q N 0.406 120.127 119.800 -0.132 0.000 2.522 222 Q HA 0.381 4.722 4.340 0.002 0.000 0.285 222 Q C -1.620 174.208 176.000 -0.287 0.000 0.982 222 Q CA -0.988 54.773 55.803 -0.070 0.000 0.805 222 Q CB 0.803 29.651 28.738 0.183 0.000 1.457 222 Q HN 0.446 nan 8.270 nan 0.000 0.394 223 W N 1.649 122.922 121.300 -0.045 0.000 2.316 223 W HA 0.433 5.094 4.660 0.001 0.000 0.308 223 W C -0.761 175.894 176.519 0.228 0.000 1.106 223 W CA 0.069 57.388 57.345 -0.043 0.000 1.262 223 W CB 1.222 30.448 29.460 -0.390 0.000 1.233 223 W HN 0.431 nan 8.180 nan 0.000 0.447 224 D N 1.688 122.365 120.400 0.462 0.000 2.350 224 D HA 0.345 4.986 4.640 0.002 0.000 0.245 224 D C -0.274 176.227 176.300 0.335 0.000 1.036 224 D CA -0.390 53.843 54.000 0.389 0.000 0.848 224 D CB 2.080 42.975 40.800 0.159 0.000 1.307 224 D HN 0.223 nan 8.370 nan 0.000 0.469 225 S N -0.405 115.363 115.700 0.114 0.000 2.664 225 S HA 0.345 4.816 4.470 0.002 0.000 0.304 225 S C 1.194 175.686 174.600 -0.180 0.000 1.099 225 S CA -0.492 57.563 58.200 -0.242 0.000 1.003 225 S CB 2.189 64.942 63.200 -0.744 0.000 1.092 225 S HN 0.264 nan 8.310 nan 0.000 0.525 226 K N 1.257 121.534 120.400 -0.204 0.000 2.057 226 K HA -0.035 4.286 4.320 0.002 0.000 0.207 226 K C 1.884 178.351 176.600 -0.222 0.000 1.049 226 K CA 1.826 58.013 56.287 -0.166 0.000 0.931 226 K CB -2.006 30.413 32.500 -0.136 0.000 0.714 226 K HN 0.663 nan 8.250 nan 0.000 0.440 227 S N 0.081 115.597 115.700 -0.307 0.000 2.528 227 S HA 0.166 4.637 4.470 0.002 0.000 0.244 227 S C 1.568 175.798 174.600 -0.617 0.000 0.982 227 S CA 0.992 58.921 58.200 -0.452 0.000 0.953 227 S CB -0.611 62.261 63.200 -0.546 0.000 0.754 227 S HN 1.129 nan 8.310 nan 0.000 0.529 228 G N -0.450 108.085 108.800 -0.440 0.000 2.179 228 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 228 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 228 G C -0.081 174.667 174.900 -0.252 0.000 0.990 228 G CA -0.237 44.666 45.100 -0.328 0.000 0.646 228 G HN 0.444 nan 8.290 nan 0.000 0.517 229 Y N -0.085 120.216 120.300 0.002 0.000 2.340 229 Y HA 0.813 5.364 4.550 0.001 0.000 0.327 229 Y C 0.660 176.732 175.900 0.286 0.000 1.321 229 Y CA -0.476 57.695 58.100 0.118 0.000 1.433 229 Y CB 0.850 39.407 38.460 0.161 0.000 1.373 229 Y HN 0.458 nan 8.280 nan 0.000 0.538 230 M N 0.629 120.572 119.600 0.572 0.000 2.569 230 M HA 0.742 5.223 4.480 0.002 0.000 0.279 230 M C -1.918 174.530 176.300 0.246 0.000 1.253 230 M CA -1.064 54.511 55.300 0.458 0.000 0.867 230 M CB 2.305 35.059 32.600 0.256 0.000 1.727 230 M HN 0.363 nan 8.290 nan 0.000 0.467 231 M N 2.722 122.368 119.600 0.078 0.000 2.433 231 M HA 0.569 5.050 4.480 0.002 0.000 0.290 231 M C -1.374 174.948 176.300 0.036 0.000 1.173 231 M CA -0.429 54.815 55.300 -0.094 0.000 0.905 231 M CB 2.247 34.546 32.600 -0.502 0.000 1.692 231 M HN 0.951 nan 8.290 nan 0.000 0.462 232 L N 3.107 124.328 121.223 -0.004 0.000 2.453 232 L HA 0.247 4.588 4.340 0.002 0.000 0.261 232 L C -1.310 175.642 176.870 0.137 0.000 1.179 232 L CA -1.426 53.377 54.840 -0.063 0.000 0.813 232 L CB 0.078 42.023 42.059 -0.190 0.000 1.110 232 L HN 0.442 nan 8.230 nan 0.000 0.466 233 P HA -0.162 nan 4.420 nan 0.000 0.215 233 P C 1.519 178.955 177.300 0.227 0.000 1.153 233 P CA 1.579 64.874 63.100 0.325 0.000 0.853 233 P CB -0.115 31.728 31.700 0.239 0.000 0.788 234 T N -3.637 110.993 114.554 0.128 0.000 2.833 234 T HA -0.151 4.200 4.350 0.002 0.000 0.269 234 T C 1.474 176.242 174.700 0.114 0.000 1.054 234 T CA 1.340 63.515 62.100 0.125 0.000 1.135 234 T CB -0.977 67.957 68.868 0.111 0.000 0.869 234 T HN 0.031 nan 8.240 nan 0.000 0.466 235 D N 0.293 120.767 120.400 0.123 0.000 2.084 235 D HA -0.056 4.585 4.640 0.002 0.000 0.196 235 D C 1.763 178.052 176.300 -0.017 0.000 0.985 235 D CA 1.104 55.190 54.000 0.143 0.000 0.826 235 D CB -0.620 40.303 40.800 0.206 0.000 0.978 235 D HN 0.389 nan 8.370 nan 0.000 0.456 236 Y N 2.206 122.353 120.300 -0.255 0.000 2.139 236 Y HA -0.303 4.248 4.550 0.002 0.000 0.282 236 Y C 2.571 178.290 175.900 -0.302 0.000 1.179 236 Y CA 1.873 59.672 58.100 -0.500 0.000 1.161 236 Y CB -0.608 37.395 38.460 -0.762 0.000 0.970 236 Y HN -0.010 nan 8.280 nan 0.000 0.511 237 S N -0.148 115.503 115.700 -0.081 0.000 2.420 237 S HA -0.238 4.233 4.470 0.002 0.000 0.237 237 S C 1.890 176.464 174.600 -0.044 0.000 1.023 237 S CA 1.648 59.832 58.200 -0.026 0.000 0.991 237 S CB -1.131 62.149 63.200 0.133 0.000 0.792 237 S HN 0.552 nan 8.310 nan 0.000 0.488 238 L N 1.067 122.231 121.223 -0.099 0.000 2.450 238 L HA 0.057 4.398 4.340 0.002 0.000 0.224 238 L C 2.211 179.027 176.870 -0.090 0.000 1.149 238 L CA 1.121 55.925 54.840 -0.060 0.000 0.816 238 L CB -0.865 41.135 42.059 -0.099 0.000 0.932 238 L HN 0.580 nan 8.230 nan 0.000 0.449 239 I N -4.867 115.526 120.570 -0.295 0.000 4.070 239 I HA 0.010 4.181 4.170 0.002 0.000 0.328 239 I C 1.881 177.835 176.117 -0.272 0.000 1.298 239 I CA 0.178 61.284 61.300 -0.324 0.000 1.173 239 I CB -0.058 37.653 38.000 -0.481 0.000 1.051 239 I HN 0.132 nan 8.210 nan 0.000 0.409 240 Q N 1.190 120.845 119.800 -0.241 0.000 2.302 240 Q HA 0.084 4.425 4.340 0.002 0.000 0.202 240 Q C 0.353 176.326 176.000 -0.044 0.000 0.936 240 Q CA 0.511 56.234 55.803 -0.133 0.000 0.886 240 Q CB 0.291 28.977 28.738 -0.088 0.000 0.986 240 Q HN 0.480 nan 8.270 nan 0.000 0.487 241 D N 0.722 121.123 120.400 0.003 0.000 2.274 241 D HA 0.082 4.723 4.640 0.002 0.000 0.239 241 D C -1.929 174.358 176.300 -0.022 0.000 1.104 241 D CA -2.253 51.744 54.000 -0.006 0.000 0.840 241 D CB 1.792 42.586 40.800 -0.009 0.000 1.100 241 D HN -0.157 nan 8.370 nan 0.000 0.477 242 P HA -0.147 nan 4.420 nan 0.000 0.216 242 P C 0.928 178.194 177.300 -0.058 0.000 1.150 242 P CA 1.392 64.461 63.100 -0.052 0.000 0.843 242 P CB 0.442 32.108 31.700 -0.055 0.000 0.787 243 K N -2.062 118.277 120.400 -0.102 0.000 2.076 243 K HA -0.089 4.232 4.320 0.002 0.000 0.204 243 K C 2.306 178.902 176.600 -0.007 0.000 1.051 243 K CA 1.007 57.233 56.287 -0.101 0.000 0.949 243 K CB -0.476 31.921 32.500 -0.172 0.000 0.726 243 K HN 0.065 nan 8.250 nan 0.000 0.443 244 Y N 1.465 121.739 120.300 -0.044 0.000 2.145 244 Y HA -0.181 4.370 4.550 0.002 0.000 0.286 244 Y C 2.165 178.019 175.900 -0.077 0.000 1.145 244 Y CA 0.413 58.485 58.100 -0.046 0.000 1.148 244 Y CB -0.745 37.702 38.460 -0.023 0.000 0.981 244 Y HN 0.021 nan 8.280 nan 0.000 0.507 245 L N -0.041 121.230 121.223 0.081 0.000 2.043 245 L HA -0.288 4.053 4.340 0.002 0.000 0.212 245 L C 2.359 179.196 176.870 -0.055 0.000 1.075 245 L CA 2.503 57.334 54.840 -0.016 0.000 0.752 245 L CB -0.680 41.353 42.059 -0.043 0.000 0.891 245 L HN 0.411 nan 8.230 nan 0.000 0.432 246 S N -0.615 115.050 115.700 -0.058 0.000 2.423 246 S HA -0.128 4.343 4.470 0.002 0.000 0.231 246 S C 1.853 176.358 174.600 -0.159 0.000 1.014 246 S CA 0.991 59.136 58.200 -0.091 0.000 0.965 246 S CB -0.584 62.570 63.200 -0.077 0.000 0.785 246 S HN 0.526 nan 8.310 nan 0.000 0.495 247 I N 1.170 121.634 120.570 -0.177 0.000 2.286 247 I HA -0.073 4.098 4.170 0.002 0.000 0.245 247 I C 2.454 178.258 176.117 -0.522 0.000 1.104 247 I CA 0.664 61.741 61.300 -0.373 0.000 1.397 247 I CB -0.597 37.234 38.000 -0.281 0.000 1.072 247 I HN 0.185 nan 8.210 nan 0.000 0.417 248 V N 1.543 121.300 119.914 -0.262 0.000 2.282 248 V HA -0.309 3.812 4.120 0.002 0.000 0.249 248 V C 2.547 178.513 176.094 -0.213 0.000 1.057 248 V CA 1.884 64.076 62.300 -0.180 0.000 1.032 248 V CB -0.667 31.155 31.823 -0.001 0.000 0.645 248 V HN 0.395 nan 8.190 nan 0.000 0.447 249 K N -0.347 119.957 120.400 -0.161 0.000 2.147 249 K HA -0.253 4.068 4.320 0.002 0.000 0.205 249 K C 2.115 178.630 176.600 -0.141 0.000 1.049 249 K CA 1.723 57.939 56.287 -0.118 0.000 0.936 249 K CB -0.201 32.239 32.500 -0.099 0.000 0.722 249 K HN 0.650 nan 8.250 nan 0.000 0.446 250 E N 0.029 120.085 120.200 -0.241 0.000 2.106 250 E HA -0.171 4.180 4.350 0.002 0.000 0.192 250 E C 1.477 178.005 176.600 -0.121 0.000 0.984 250 E CA 0.918 57.184 56.400 -0.223 0.000 0.806 250 E CB 0.045 29.533 29.700 -0.355 0.000 0.750 250 E HN 0.244 nan 8.360 nan 0.000 0.458 251 Y N -0.073 120.056 120.300 -0.285 0.000 2.337 251 Y HA 0.164 4.715 4.550 0.002 0.000 0.293 251 Y C 2.237 177.994 175.900 -0.238 0.000 1.123 251 Y CA 0.544 58.414 58.100 -0.383 0.000 1.201 251 Y CB -0.815 36.994 38.460 -1.084 0.000 1.011 251 Y HN 0.159 nan 8.280 nan 0.000 0.545 252 A N -0.086 122.716 122.820 -0.030 0.000 2.015 252 A HA -0.196 4.125 4.320 0.002 0.000 0.219 252 A C 1.964 179.562 177.584 0.022 0.000 1.163 252 A CA 1.939 54.001 52.037 0.041 0.000 0.646 252 A CB -0.668 18.353 19.000 0.036 0.000 0.806 252 A HN 0.446 nan 8.150 nan 0.000 0.448 253 N N -1.043 117.662 118.700 0.008 0.000 2.405 253 N HA 0.056 4.797 4.740 0.002 0.000 0.175 253 N C -0.616 174.908 175.510 0.023 0.000 1.051 253 N CA 0.717 53.772 53.050 0.008 0.000 0.899 253 N CB 0.362 38.845 38.487 -0.007 0.000 1.000 253 N HN 0.394 nan 8.380 nan 0.000 0.451 254 D N -0.584 119.851 120.400 0.057 0.000 2.336 254 D HA 0.105 4.746 4.640 0.002 0.000 0.248 254 D C 0.198 176.555 176.300 0.095 0.000 1.326 254 D CA -0.289 53.748 54.000 0.062 0.000 0.973 254 D CB 0.671 41.510 40.800 0.064 0.000 1.255 254 D HN -0.100 nan 8.370 nan 0.000 0.558 255 Q N 1.528 121.335 119.800 0.012 0.000 2.181 255 Q HA -0.177 4.164 4.340 0.002 0.000 0.205 255 Q C 0.620 176.512 176.000 -0.181 0.000 0.980 255 Q CA 2.113 57.876 55.803 -0.066 0.000 0.862 255 Q CB 0.333 28.935 28.738 -0.227 0.000 0.905 255 Q HN 0.598 nan 8.270 nan 0.000 0.429 256 D N -0.008 120.318 120.400 -0.123 0.000 2.097 256 D HA -0.147 4.494 4.640 0.002 0.000 0.195 256 D C 1.804 178.143 176.300 0.064 0.000 0.989 256 D CA 1.345 55.307 54.000 -0.063 0.000 0.827 256 D CB -0.198 40.588 40.800 -0.023 0.000 0.966 256 D HN 0.201 nan 8.370 nan 0.000 0.456 257 K N 0.547 121.015 120.400 0.114 0.000 2.020 257 K HA -0.134 4.187 4.320 0.002 0.000 0.212 257 K C 1.831 178.545 176.600 0.191 0.000 1.050 257 K CA 1.295 57.698 56.287 0.194 0.000 0.929 257 K CB -1.093 31.569 32.500 0.270 0.000 0.714 257 K HN 0.329 nan 8.250 nan 0.000 0.443 258 F N 0.262 120.179 119.950 -0.055 0.000 2.126 258 F HA -0.165 4.363 4.527 0.001 0.000 0.299 258 F C 1.748 177.579 175.800 0.050 0.000 1.096 258 F CA 1.339 59.089 58.000 -0.417 0.000 1.255 258 F CB -0.545 38.248 39.000 -0.345 0.000 0.997 258 F HN -0.006 nan 8.300 nan 0.000 0.479 259 F N 1.140 120.875 119.950 -0.359 0.000 2.134 259 F HA -0.118 4.410 4.527 0.001 0.000 0.299 259 F C 2.423 178.110 175.800 -0.188 0.000 1.097 259 F CA 1.390 59.168 58.000 -0.370 0.000 1.264 259 F CB -1.234 37.680 39.000 -0.144 0.000 1.001 259 F HN -0.019 nan 8.300 nan 0.000 0.479 260 K N -0.024 120.434 120.400 0.096 0.000 2.002 260 K HA -0.181 4.140 4.320 0.002 0.000 0.209 260 K C 1.710 178.333 176.600 0.038 0.000 1.048 260 K CA 1.760 58.086 56.287 0.064 0.000 0.930 260 K CB -0.315 32.232 32.500 0.078 0.000 0.714 260 K HN 0.117 nan 8.250 nan 0.000 0.438 261 D N 0.238 120.667 120.400 0.048 0.000 2.144 261 D HA -0.156 4.485 4.640 0.002 0.000 0.199 261 D C 1.609 177.919 176.300 0.017 0.000 0.984 261 D CA 0.811 54.851 54.000 0.067 0.000 0.834 261 D CB -0.277 40.636 40.800 0.189 0.000 0.955 261 D HN 0.089 nan 8.370 nan 0.000 0.465 262 F N 1.210 121.031 119.950 -0.215 0.000 2.134 262 F HA -0.226 4.302 4.527 0.002 0.000 0.299 262 F C 2.524 178.266 175.800 -0.098 0.000 1.097 262 F CA 1.474 59.342 58.000 -0.221 0.000 1.264 262 F CB -0.275 38.405 39.000 -0.533 0.000 1.001 262 F HN -0.138 nan 8.300 nan 0.000 0.479 263 S N 0.109 115.802 115.700 -0.012 0.000 2.351 263 S HA -0.274 4.197 4.470 0.002 0.000 0.220 263 S C 2.147 176.713 174.600 -0.057 0.000 1.035 263 S CA 1.987 60.178 58.200 -0.014 0.000 1.031 263 S CB -0.397 62.805 63.200 0.003 0.000 0.928 263 S HN 0.462 nan 8.310 nan 0.000 0.433 264 K N 0.654 121.025 120.400 -0.049 0.000 2.032 264 K HA -0.040 4.281 4.320 0.002 0.000 0.209 264 K C 2.367 178.923 176.600 -0.073 0.000 1.048 264 K CA 1.338 57.597 56.287 -0.047 0.000 0.927 264 K CB -0.413 32.075 32.500 -0.020 0.000 0.712 264 K HN 0.449 nan 8.250 nan 0.000 0.441 265 A N 0.421 123.177 122.820 -0.107 0.000 1.969 265 A HA -0.139 4.182 4.320 0.002 0.000 0.218 265 A C 1.956 179.461 177.584 -0.131 0.000 1.169 265 A CA 0.987 52.956 52.037 -0.113 0.000 0.635 265 A CB -0.542 18.392 19.000 -0.111 0.000 0.810 265 A HN 0.296 nan 8.150 nan 0.000 0.445 266 F N 0.659 120.328 119.950 -0.468 0.000 2.113 266 F HA -0.083 4.445 4.527 0.002 0.000 0.297 266 F C 2.217 177.923 175.800 -0.157 0.000 1.103 266 F CA 1.801 59.551 58.000 -0.418 0.000 1.248 266 F CB -0.376 38.191 39.000 -0.722 0.000 0.999 266 F HN 0.447 nan 8.300 nan 0.000 0.475 267 E N 0.366 120.488 120.200 -0.129 0.000 2.058 267 E HA -0.328 4.023 4.350 0.002 0.000 0.194 267 E C 2.354 178.855 176.600 -0.164 0.000 0.997 267 E CA 1.753 58.068 56.400 -0.142 0.000 0.801 267 E CB -0.281 29.368 29.700 -0.085 0.000 0.746 267 E HN 0.413 nan 8.360 nan 0.000 0.450 268 K N 0.382 120.706 120.400 -0.127 0.000 2.044 268 K HA -0.224 4.097 4.320 0.002 0.000 0.210 268 K C 2.313 178.834 176.600 -0.132 0.000 1.049 268 K CA 1.613 57.834 56.287 -0.110 0.000 0.927 268 K CB -0.367 32.093 32.500 -0.068 0.000 0.713 268 K HN 0.211 nan 8.250 nan 0.000 0.443 269 L N 1.269 122.420 121.223 -0.121 0.000 2.079 269 L HA -0.126 4.215 4.340 0.002 0.000 0.210 269 L C 1.847 178.634 176.870 -0.139 0.000 1.081 269 L CA 1.628 56.424 54.840 -0.074 0.000 0.752 269 L CB -0.178 41.871 42.059 -0.017 0.000 0.896 269 L HN 0.282 nan 8.230 nan 0.000 0.433 270 L N -1.254 119.831 121.223 -0.231 0.000 2.492 270 L HA -0.005 4.336 4.340 0.002 0.000 0.223 270 L C 1.844 178.633 176.870 -0.135 0.000 1.132 270 L CA 0.529 55.258 54.840 -0.185 0.000 0.850 270 L CB -0.338 41.591 42.059 -0.216 0.000 0.966 270 L HN 0.324 nan 8.230 nan 0.000 0.454 271 E N -0.894 119.216 120.200 -0.150 0.000 2.481 271 E HA 0.019 4.370 4.350 0.002 0.000 0.198 271 E C -0.240 176.219 176.600 -0.235 0.000 1.027 271 E CA -0.338 56.009 56.400 -0.088 0.000 0.900 271 E CB 0.471 30.177 29.700 0.009 0.000 0.993 271 E HN 0.271 nan 8.360 nan 0.000 0.482 272 D N 0.658 120.810 120.400 -0.414 0.000 2.493 272 D HA 0.028 4.669 4.640 0.002 0.000 0.240 272 D C 1.175 176.823 176.300 -1.087 0.000 1.142 272 D CA 1.310 54.779 54.000 -0.885 0.000 0.872 272 D CB 1.006 41.115 40.800 -1.152 0.000 1.173 272 D HN 0.330 nan 8.370 nan 0.000 0.467 273 G N 1.963 110.135 108.800 -1.047 0.000 2.179 273 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 273 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 273 G C 0.364 175.155 174.900 -0.182 0.000 0.977 273 G CA 0.054 44.930 45.100 -0.372 0.000 0.641 273 G HN 0.510 nan 8.290 nan 0.000 0.533 274 I N 1.052 121.435 120.570 -0.312 0.000 2.493 274 I HA 0.482 4.653 4.170 0.002 0.000 0.298 274 I C 0.083 175.862 176.117 -0.563 0.000 0.998 274 I CA -0.773 60.274 61.300 -0.423 0.000 1.137 274 I CB 2.187 39.869 38.000 -0.530 0.000 1.310 274 I HN -0.025 nan 8.210 nan 0.000 0.445 275 T N 5.580 119.812 114.554 -0.536 0.000 2.758 275 T HA 0.467 4.818 4.350 0.002 0.000 0.285 275 T C -0.581 173.810 174.700 -0.514 0.000 0.981 275 T CA -0.245 61.609 62.100 -0.410 0.000 0.965 275 T CB 0.194 68.930 68.868 -0.220 0.000 0.927 275 T HN 0.097 nan 8.240 nan 0.000 0.448 276 F N 4.855 124.770 119.950 -0.058 0.000 2.334 276 F HA 0.358 4.886 4.527 0.002 0.000 0.367 276 F C -1.545 174.222 175.800 -0.055 0.000 1.115 276 F CA -2.639 55.320 58.000 -0.068 0.000 1.116 276 F CB 0.189 39.122 39.000 -0.111 0.000 1.230 276 F HN 0.340 nan 8.300 nan 0.000 0.484 277 P HA 0.052 nan 4.420 nan 0.000 0.269 277 P C 0.829 178.164 177.300 0.058 0.000 1.205 277 P CA 0.079 63.217 63.100 0.063 0.000 0.780 277 P CB 0.516 32.249 31.700 0.055 0.000 0.858 278 K N 0.717 121.135 120.400 0.030 0.000 2.097 278 K HA -0.122 4.199 4.320 0.002 0.000 0.206 278 K C 1.900 178.503 176.600 0.005 0.000 1.049 278 K CA 2.504 58.798 56.287 0.012 0.000 0.933 278 K CB -1.909 30.594 32.500 0.006 0.000 0.717 278 K HN 0.695 nan 8.250 nan 0.000 0.442 279 D N 0.251 120.660 120.400 0.014 0.000 2.348 279 D HA 0.441 5.082 4.640 0.002 0.000 0.216 279 D C 1.231 177.537 176.300 0.009 0.000 0.970 279 D CA 0.598 54.606 54.000 0.013 0.000 0.889 279 D CB -0.519 nan 40.800 nan 0.000 0.912 279 D HN 0.909 nan 8.370 nan 0.000 0.524 280 A N 1.218 124.045 122.820 0.010 0.000 2.531 280 A HA 0.478 4.799 4.320 0.002 0.000 0.236 280 A C -1.744 175.790 177.584 -0.084 0.000 1.062 280 A CA -0.602 51.426 52.037 -0.015 0.000 0.760 280 A CB 0.031 19.044 19.000 0.023 0.000 0.995 280 A HN 0.344 nan 8.150 nan 0.000 0.501 281 P HA 0.236 nan 4.420 nan 0.000 0.274 281 P C -0.049 177.060 177.300 -0.319 0.000 1.231 281 P CA -0.327 62.684 63.100 -0.149 0.000 0.790 281 P CB 0.591 32.225 31.700 -0.110 0.000 0.951 282 S N 2.711 118.250 115.700 -0.268 0.000 2.580 282 S HA 0.182 4.653 4.470 0.002 0.000 0.261 282 S C -2.082 172.177 174.600 -0.568 0.000 1.366 282 S CA -0.656 57.339 58.200 -0.341 0.000 0.996 282 S CB -1.256 61.810 63.200 -0.224 0.000 0.902 282 S HN 0.447 nan 8.310 nan 0.000 0.566 283 P HA 0.336 nan 4.420 nan 0.000 0.275 283 P C -0.903 176.128 177.300 -0.448 0.000 1.228 283 P CA -0.247 62.492 63.100 -0.603 0.000 0.786 283 P CB 0.187 31.633 31.700 -0.424 0.000 0.927 284 F N 1.329 121.106 119.950 -0.289 0.000 2.399 284 F HA 0.459 4.987 4.527 0.002 0.000 0.328 284 F C 0.663 176.170 175.800 -0.488 0.000 1.084 284 F CA -0.735 57.003 58.000 -0.437 0.000 1.053 284 F CB 0.383 39.076 39.000 -0.511 0.000 1.209 284 F HN 0.063 nan 8.300 nan 0.000 0.502 285 I N 3.163 123.570 120.570 -0.272 0.000 2.390 285 I HA 0.282 4.453 4.170 0.002 0.000 0.283 285 I C -0.821 175.167 176.117 -0.215 0.000 1.016 285 I CA -0.176 61.001 61.300 -0.206 0.000 1.151 285 I CB 0.334 38.269 38.000 -0.109 0.000 1.293 285 I HN 0.242 nan 8.210 nan 0.000 0.458 286 F N 5.339 125.323 119.950 0.056 0.000 2.382 286 F HA 0.397 4.925 4.527 0.002 0.000 0.331 286 F C 0.963 176.600 175.800 -0.272 0.000 1.121 286 F CA -0.531 57.366 58.000 -0.172 0.000 1.183 286 F CB 0.481 39.068 39.000 -0.687 0.000 1.207 286 F HN 0.208 nan 8.300 nan 0.000 0.555 287 K N 1.058 121.420 120.400 -0.064 0.000 2.144 287 K HA 0.285 4.606 4.320 0.002 0.000 0.270 287 K C 0.206 176.735 176.600 -0.119 0.000 1.005 287 K CA -0.384 55.870 56.287 -0.056 0.000 0.932 287 K CB 1.213 33.713 32.500 0.000 0.000 1.021 287 K HN 0.799 nan 8.250 nan 0.000 0.462 288 T N -1.232 113.342 114.554 0.033 0.000 2.788 288 T HA 0.192 4.543 4.350 0.002 0.000 0.280 288 T C 1.838 176.625 174.700 0.144 0.000 0.984 288 T CA -0.712 61.488 62.100 0.167 0.000 0.972 288 T CB 0.477 69.438 68.868 0.155 0.000 1.039 288 T HN 0.435 nan 8.240 nan 0.000 0.530 289 L N 0.156 121.490 121.223 0.184 0.000 1.989 289 L HA -0.127 4.214 4.340 0.002 0.000 0.211 289 L C 3.093 180.011 176.870 0.080 0.000 1.071 289 L CA 2.286 57.198 54.840 0.119 0.000 0.749 289 L CB -0.709 41.409 42.059 0.099 0.000 0.890 289 L HN 0.947 nan 8.230 nan 0.000 0.431 290 E N 0.532 120.779 120.200 0.078 0.000 2.130 290 E HA -0.279 4.072 4.350 0.002 0.000 0.196 290 E C 1.823 178.455 176.600 0.053 0.000 0.998 290 E CA 1.658 58.095 56.400 0.061 0.000 0.806 290 E CB 0.016 29.752 29.700 0.061 0.000 0.738 290 E HN 0.526 nan 8.360 nan 0.000 0.459 291 E N -0.266 119.968 120.200 0.056 0.000 2.347 291 E HA -0.125 4.226 4.350 0.002 0.000 0.196 291 E C 1.724 178.347 176.600 0.038 0.000 1.008 291 E CA 0.658 57.084 56.400 0.044 0.000 0.852 291 E CB 0.155 29.880 29.700 0.041 0.000 0.783 291 E HN 0.396 nan 8.360 nan 0.000 0.505 292 Q N -0.711 119.114 119.800 0.041 0.000 2.319 292 Q HA 0.128 4.469 4.340 0.002 0.000 0.202 292 Q C 0.719 176.738 176.000 0.031 0.000 0.896 292 Q CA 0.325 56.148 55.803 0.033 0.000 0.942 292 Q CB 1.076 29.832 28.738 0.030 0.000 1.083 292 Q HN 0.302 nan 8.270 nan 0.000 0.510 293 G N 1.230 110.051 108.800 0.035 0.000 2.198 293 G HA2 -0.261 3.700 3.960 0.002 0.000 0.257 293 G HA3 -0.261 3.700 3.960 0.002 0.000 0.257 293 G C -0.194 174.724 174.900 0.030 0.000 1.042 293 G CA 0.180 45.299 45.100 0.031 0.000 0.791 293 G HN 0.209 nan 8.290 nan 0.000 0.502 294 L N 0.000 121.245 121.223 0.036 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.861 54.840 0.035 0.000 0.813 294 L CB 0.000 42.082 42.059 0.038 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502