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 3it9_1_D DATA FIRST_RESID 3 DATA SEQUENCE EQTVEAPSVD ARAWILMDYA SGKVLAEGNA DEKLDPASLT KIMTSYVVGQ DATA SEQUENCE ALKADKIKLT DMVTVGKDAW ATGNPALRGS SVMFLKPGDQ VSVADLNKGV DATA SEQUENCE IIQSGNDACI ALADYVAGSQ ESFIGLMNGY AKKLGLTNTT FQTVHGLDAP DATA SEQUENCE GQFSTARDMA LLGKALIHDV PEEYAIHKEK EFTFNKIRQP NRNRLLWSSN DATA SEQUENCE LNVDGMKTGT TAGAGYNLVA SATQGDMRLI SVVLGAKTDR IRFNESEKLL DATA SEQUENCE TWGFRFFETV TPIKPDATFV TQRVWFGDKS EVNLGAGEAG SVTIPRGQLK DATA SEQUENCE NLKASYTLTE PQLTAPLKKG QVVGTIDFQL NGKSIEQRPL IVMENVEEGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.673 176.600 0.121 0.000 1.382 3 E CA 0.000 56.448 56.400 0.080 0.000 0.976 3 E CB 0.000 29.741 29.700 0.068 0.000 0.812 4 Q N 1.734 121.598 119.800 0.107 0.000 2.281 4 Q HA 0.144 4.484 4.340 -0.001 0.000 0.215 4 Q C 1.060 177.122 176.000 0.102 0.000 0.867 4 Q CA 0.470 56.328 55.803 0.092 0.000 0.940 4 Q CB 0.976 29.749 28.738 0.059 0.000 1.111 4 Q HN 0.528 nan 8.270 nan 0.000 0.513 5 T N 0.749 115.378 114.554 0.126 0.000 2.698 5 T HA -0.040 4.309 4.350 -0.001 0.000 0.260 5 T C 0.915 175.675 174.700 0.099 0.000 1.044 5 T CA 0.941 63.103 62.100 0.103 0.000 1.149 5 T CB -0.037 68.891 68.868 0.101 0.000 0.864 5 T HN 0.184 nan 8.240 nan 0.000 0.419 6 V N 2.517 122.524 119.914 0.155 0.000 2.394 6 V HA 0.354 4.473 4.120 -0.001 0.000 0.282 6 V C -0.128 176.108 176.094 0.236 0.000 1.031 6 V CA -1.019 61.348 62.300 0.113 0.000 0.881 6 V CB 1.144 32.920 31.823 -0.079 0.000 0.982 6 V HN 0.204 nan 8.190 nan 0.000 0.451 7 E N 4.573 124.845 120.200 0.120 0.000 2.585 7 E HA 0.166 4.516 4.350 -0.001 0.000 0.252 7 E C 0.530 177.206 176.600 0.127 0.000 0.981 7 E CA 0.611 57.067 56.400 0.093 0.000 0.943 7 E CB 1.148 30.857 29.700 0.015 0.000 0.923 7 E HN 0.994 nan 8.360 nan 0.000 0.486 8 A N 6.123 128.951 122.820 0.014 0.000 2.366 8 A HA 0.375 4.695 4.320 -0.001 0.000 0.249 8 A C -1.996 175.297 177.584 -0.486 0.000 1.084 8 A CA -0.995 50.786 52.037 -0.427 0.000 0.794 8 A CB -0.091 18.758 19.000 -0.251 0.000 1.034 8 A HN 0.356 nan 8.150 nan 0.000 0.491 9 P HA 0.332 nan 4.420 nan 0.000 0.282 9 P C -0.516 176.563 177.300 -0.368 0.000 1.259 9 P CA -0.559 62.236 63.100 -0.509 0.000 0.826 9 P CB 0.734 32.075 31.700 -0.597 0.000 1.064 10 S N -0.136 115.400 115.700 -0.273 0.000 2.552 10 S HA 0.262 4.731 4.470 -0.001 0.000 0.289 10 S C 0.382 174.685 174.600 -0.495 0.000 1.304 10 S CA -0.439 57.588 58.200 -0.288 0.000 1.063 10 S CB -0.145 62.946 63.200 -0.182 0.000 0.848 10 S HN 0.508 nan 8.310 nan 0.000 0.499 11 V N 0.915 120.334 119.914 -0.825 0.000 2.656 11 V HA 0.535 4.654 4.120 -0.001 0.000 0.307 11 V C -0.999 174.710 176.094 -0.641 0.000 1.051 11 V CA -1.019 60.735 62.300 -0.909 0.000 0.893 11 V CB 2.134 33.136 31.823 -1.369 0.000 0.999 11 V HN 0.693 nan 8.190 nan 0.000 0.426 12 D N 4.484 124.684 120.400 -0.335 0.000 2.494 12 D HA 0.744 5.383 4.640 -0.001 0.000 0.217 12 D C -0.022 176.235 176.300 -0.072 0.000 1.153 12 D CA 1.059 54.968 54.000 -0.150 0.000 0.954 12 D CB 0.417 41.160 40.800 -0.095 0.000 1.034 12 D HN 1.266 nan 8.370 nan 0.000 0.518 13 A N 3.051 125.879 122.820 0.014 0.000 2.583 13 A HA 0.324 4.644 4.320 -0.001 0.000 0.292 13 A C 0.849 178.580 177.584 0.246 0.000 1.045 13 A CA -0.717 51.393 52.037 0.121 0.000 0.672 13 A CB 0.984 20.059 19.000 0.126 0.000 1.283 13 A HN 0.290 nan 8.150 nan 0.000 0.419 14 R N 0.027 120.635 120.500 0.180 0.000 2.073 14 R HA 0.155 4.494 4.340 -0.001 0.000 0.234 14 R C 0.846 177.240 176.300 0.157 0.000 1.134 14 R CA 1.834 58.021 56.100 0.145 0.000 0.952 14 R CB -0.077 30.270 30.300 0.078 0.000 0.850 14 R HN 1.079 nan 8.270 nan 0.000 0.433 15 A N 0.034 122.968 122.820 0.190 0.000 2.539 15 A HA 0.571 4.891 4.320 -0.001 0.000 0.296 15 A C -1.859 175.880 177.584 0.259 0.000 1.073 15 A CA -0.744 51.333 52.037 0.068 0.000 0.700 15 A CB 1.033 20.017 19.000 -0.026 0.000 1.296 15 A HN 0.388 nan 8.150 nan 0.000 0.405 16 W N 0.162 121.453 121.300 -0.015 0.000 3.066 16 W HA 0.817 5.476 4.660 -0.001 0.000 0.330 16 W C -2.005 174.505 176.519 -0.015 0.000 1.253 16 W CA -0.827 56.511 57.345 -0.012 0.000 1.187 16 W CB 0.865 30.313 29.460 -0.020 0.000 1.434 16 W HN 0.747 nan 8.180 nan 0.000 0.572 17 I N 2.481 123.180 120.570 0.215 0.000 2.775 17 I HA 0.524 4.693 4.170 -0.001 0.000 0.295 17 I C -1.952 174.270 176.117 0.174 0.000 1.287 17 I CA -1.225 60.146 61.300 0.118 0.000 1.029 17 I CB 2.110 40.114 38.000 0.006 0.000 1.282 17 I HN 0.626 nan 8.210 nan 0.000 0.426 18 L N 7.941 129.257 121.223 0.154 0.000 2.333 18 L HA 0.675 5.015 4.340 -0.001 0.000 0.280 18 L C -1.205 175.689 176.870 0.039 0.000 1.004 18 L CA -0.149 54.758 54.840 0.112 0.000 0.820 18 L CB 1.465 43.626 42.059 0.170 0.000 1.247 18 L HN 0.675 nan 8.230 nan 0.000 0.416 19 M N 4.413 124.021 119.600 0.013 0.000 2.327 19 M HA 0.357 4.837 4.480 -0.001 0.000 0.298 19 M C -1.385 174.902 176.300 -0.022 0.000 1.065 19 M CA -0.584 54.707 55.300 -0.015 0.000 0.916 19 M CB 1.708 34.309 32.600 0.001 0.000 1.630 19 M HN 0.701 nan 8.290 nan 0.000 0.442 20 D N 2.655 123.025 120.400 -0.050 0.000 2.351 20 D HA -0.008 4.632 4.640 -0.001 0.000 0.251 20 D C -0.081 176.243 176.300 0.039 0.000 1.137 20 D CA 0.173 54.162 54.000 -0.018 0.000 0.879 20 D CB 0.989 41.755 40.800 -0.056 0.000 1.181 20 D HN 0.759 nan 8.370 nan 0.000 0.448 21 Y N 4.182 124.462 120.300 -0.034 0.000 2.220 21 Y HA 0.004 4.553 4.550 -0.001 0.000 0.291 21 Y C 1.911 177.798 175.900 -0.022 0.000 1.129 21 Y CA 1.828 59.912 58.100 -0.026 0.000 1.161 21 Y CB -0.028 38.426 38.460 -0.010 0.000 0.997 21 Y HN 0.496 nan 8.280 nan 0.000 0.522 22 A N -0.568 122.237 122.820 -0.025 0.000 1.930 22 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 22 A C 2.362 179.862 177.584 -0.141 0.000 1.176 22 A CA 1.740 53.705 52.037 -0.120 0.000 0.632 22 A CB -1.073 17.943 19.000 0.027 0.000 0.819 22 A HN 0.538 nan 8.150 nan 0.000 0.445 23 S N -2.455 113.188 115.700 -0.095 0.000 2.483 23 S HA 0.369 4.838 4.470 -0.001 0.000 0.221 23 S C 1.615 176.161 174.600 -0.091 0.000 1.030 23 S CA 1.270 59.416 58.200 -0.090 0.000 0.925 23 S CB -0.097 63.054 63.200 -0.081 0.000 0.795 23 S HN 1.880 nan 8.310 nan 0.000 0.511 24 G N 1.134 109.876 108.800 -0.097 0.000 2.184 24 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.264 24 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.264 24 G C 0.115 174.977 174.900 -0.063 0.000 0.975 24 G CA 0.500 45.550 45.100 -0.085 0.000 0.642 24 G HN 0.809 nan 8.290 nan 0.000 0.536 25 K N 0.939 121.300 120.400 -0.065 0.000 2.484 25 K HA 0.376 4.696 4.320 -0.001 0.000 0.280 25 K C 0.582 177.137 176.600 -0.074 0.000 1.013 25 K CA 0.097 56.344 56.287 -0.066 0.000 1.029 25 K CB 0.573 33.023 32.500 -0.084 0.000 0.902 25 K HN 0.246 nan 8.250 nan 0.000 0.481 26 V N 8.046 127.926 119.914 -0.057 0.000 2.389 26 V HA 0.074 4.193 4.120 -0.001 0.000 0.264 26 V C 1.141 177.202 176.094 -0.054 0.000 1.049 26 V CA -0.147 62.125 62.300 -0.047 0.000 0.932 26 V CB 0.593 32.395 31.823 -0.034 0.000 1.011 26 V HN 0.756 nan 8.190 nan 0.000 0.475 27 L N 3.983 125.165 121.223 -0.067 0.000 2.307 27 L HA 0.473 4.812 4.340 -0.001 0.000 0.211 27 L C 0.951 177.920 176.870 0.166 0.000 1.099 27 L CA 0.831 55.621 54.840 -0.084 0.000 0.816 27 L CB 0.022 41.889 42.059 -0.321 0.000 0.952 27 L HN 0.744 nan 8.230 nan 0.000 0.455 28 A N 0.430 123.338 122.820 0.146 0.000 2.604 28 A HA 0.684 5.003 4.320 -0.001 0.000 0.295 28 A C -1.357 176.297 177.584 0.117 0.000 1.067 28 A CA -0.482 51.647 52.037 0.154 0.000 0.683 28 A CB 1.458 20.533 19.000 0.126 0.000 1.281 28 A HN 0.141 nan 8.150 nan 0.000 0.407 29 E N 0.396 120.607 120.200 0.019 0.000 2.380 29 E HA 0.632 4.982 4.350 -0.001 0.000 0.281 29 E C -0.519 175.568 176.600 -0.854 0.000 0.999 29 E CA -0.784 55.390 56.400 -0.378 0.000 0.800 29 E CB 1.763 31.311 29.700 -0.253 0.000 1.228 29 E HN 1.435 nan 8.360 nan 0.000 0.436 30 G N 1.448 109.144 108.800 -1.841 0.000 2.719 30 G HA2 0.381 4.340 3.960 -0.001 0.000 0.298 30 G HA3 0.381 4.340 3.960 -0.001 0.000 0.298 30 G C -0.380 173.916 174.900 -1.008 0.000 1.433 30 G CA -0.887 43.209 45.100 -1.673 0.000 1.034 30 G HN 0.557 nan 8.290 nan 0.000 0.517 31 N N -0.259 118.117 118.700 -0.540 0.000 2.710 31 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 31 N C 1.466 176.815 175.510 -0.268 0.000 1.059 31 N CA 0.939 53.801 53.050 -0.314 0.000 0.720 31 N CB -0.775 37.575 38.487 -0.230 0.000 0.983 31 N HN 0.946 nan 8.380 nan 0.000 0.544 32 A N -0.587 122.061 122.820 -0.287 0.000 2.239 32 A HA -0.071 4.248 4.320 -0.001 0.000 0.209 32 A C 1.333 178.839 177.584 -0.130 0.000 1.171 32 A CA 0.885 52.797 52.037 -0.208 0.000 0.768 32 A CB 0.241 19.117 19.000 -0.206 0.000 0.790 32 A HN 0.277 nan 8.150 nan 0.000 0.478 33 D N -0.858 119.466 120.400 -0.128 0.000 2.469 33 D HA 0.061 4.700 4.640 -0.001 0.000 0.215 33 D C 0.170 176.410 176.300 -0.101 0.000 1.154 33 D CA -0.103 53.838 54.000 -0.098 0.000 0.832 33 D CB 0.258 41.003 40.800 -0.093 0.000 1.008 33 D HN 0.674 nan 8.370 nan 0.000 0.506 34 E N 1.957 122.093 120.200 -0.106 0.000 2.324 34 E HA 0.050 4.400 4.350 -0.001 0.000 0.271 34 E C -0.351 176.195 176.600 -0.089 0.000 1.028 34 E CA -0.260 56.079 56.400 -0.102 0.000 0.890 34 E CB 0.623 30.268 29.700 -0.092 0.000 1.004 34 E HN -0.178 nan 8.360 nan 0.000 0.431 35 K N 4.360 124.680 120.400 -0.133 0.000 2.379 35 K HA 0.241 4.560 4.320 -0.001 0.000 0.284 35 K C -0.519 176.048 176.600 -0.055 0.000 1.044 35 K CA 0.241 56.445 56.287 -0.139 0.000 0.974 35 K CB 0.475 32.729 32.500 -0.411 0.000 0.962 35 K HN 0.447 nan 8.250 nan 0.000 0.474 36 L N 1.188 122.431 121.223 0.033 0.000 2.403 36 L HA 0.273 4.613 4.340 -0.001 0.000 0.253 36 L C -0.801 176.126 176.870 0.094 0.000 1.045 36 L CA -1.223 53.645 54.840 0.047 0.000 0.845 36 L CB 1.850 43.926 42.059 0.029 0.000 1.447 36 L HN 0.522 nan 8.230 nan 0.000 0.411 37 D N 1.947 122.391 120.400 0.073 0.000 2.343 37 D HA 0.161 4.801 4.640 -0.001 0.000 0.255 37 D C -1.734 174.614 176.300 0.080 0.000 1.187 37 D CA -1.748 52.300 54.000 0.081 0.000 0.875 37 D CB 1.362 42.193 40.800 0.052 0.000 1.136 37 D HN 0.167 nan 8.370 nan 0.000 0.469 38 P HA 0.020 nan 4.420 nan 0.000 0.227 38 P C 0.662 178.028 177.300 0.110 0.000 1.161 38 P CA 0.940 64.113 63.100 0.122 0.000 0.788 38 P CB 0.047 31.856 31.700 0.182 0.000 0.822 39 A N 0.453 123.330 122.820 0.096 0.000 5.481 39 A HA -0.320 3.999 4.320 -0.001 0.000 0.318 39 A C 1.974 179.620 177.584 0.104 0.000 1.837 39 A CA 2.052 54.138 52.037 0.082 0.000 0.717 39 A CB -2.380 16.647 19.000 0.045 0.000 1.349 39 A HN 0.205 nan 8.150 nan 0.000 0.388 40 S N -0.226 115.527 115.700 0.089 0.000 2.507 40 S HA 0.075 4.544 4.470 -0.001 0.000 0.235 40 S C 1.719 176.384 174.600 0.109 0.000 0.988 40 S CA 1.195 59.452 58.200 0.096 0.000 0.944 40 S CB -0.743 62.508 63.200 0.085 0.000 0.762 40 S HN 0.501 nan 8.310 nan 0.000 0.526 41 L N 0.715 122.010 121.223 0.120 0.000 2.129 41 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 41 L C 2.488 179.441 176.870 0.138 0.000 1.087 41 L CA 1.203 56.123 54.840 0.134 0.000 0.757 41 L CB -1.678 40.465 42.059 0.139 0.000 0.896 41 L HN 0.284 nan 8.230 nan 0.000 0.434 42 T N -0.028 114.618 114.554 0.154 0.000 2.714 42 T HA -0.261 4.089 4.350 -0.001 0.000 0.268 42 T C 1.796 176.452 174.700 -0.073 0.000 1.036 42 T CA 1.581 63.724 62.100 0.072 0.000 1.148 42 T CB -0.203 68.732 68.868 0.111 0.000 0.856 42 T HN 0.377 nan 8.240 nan 0.000 0.462 43 K N 0.254 120.671 120.400 0.029 0.000 2.442 43 K HA 0.116 4.435 4.320 -0.001 0.000 0.198 43 K C 2.004 178.653 176.600 0.081 0.000 1.042 43 K CA 0.504 56.816 56.287 0.042 0.000 0.958 43 K CB -0.227 32.315 32.500 0.070 0.000 0.766 43 K HN 0.408 nan 8.250 nan 0.000 0.474 44 I N 0.539 121.163 120.570 0.090 0.000 2.226 44 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 44 I C 2.432 178.592 176.117 0.073 0.000 1.100 44 I CA 0.983 62.353 61.300 0.116 0.000 1.374 44 I CB -0.099 37.961 38.000 0.100 0.000 1.057 44 I HN 0.193 nan 8.210 nan 0.000 0.413 45 M N 0.428 119.993 119.600 -0.059 0.000 2.200 45 M HA -0.112 4.368 4.480 -0.001 0.000 0.265 45 M C 2.205 178.499 176.300 -0.011 0.000 1.066 45 M CA 1.955 57.180 55.300 -0.125 0.000 1.127 45 M CB -0.698 31.582 32.600 -0.533 0.000 1.379 45 M HN 0.035 nan 8.290 nan 0.000 0.420 46 T N -0.464 114.093 114.554 0.005 0.000 2.665 46 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 46 T C 1.979 176.822 174.700 0.239 0.000 1.035 46 T CA 2.011 64.246 62.100 0.225 0.000 1.151 46 T CB -0.651 68.289 68.868 0.120 0.000 0.862 46 T HN 0.553 nan 8.240 nan 0.000 0.438 47 S N -0.307 115.492 115.700 0.164 0.000 2.402 47 S HA -0.113 4.356 4.470 -0.001 0.000 0.229 47 S C 1.805 176.488 174.600 0.139 0.000 1.021 47 S CA 0.857 59.155 58.200 0.165 0.000 0.974 47 S CB -0.519 62.825 63.200 0.240 0.000 0.800 47 S HN 0.585 nan 8.310 nan 0.000 0.484 48 Y N 2.034 122.335 120.300 0.001 0.000 2.097 48 Y HA -0.162 4.387 4.550 -0.001 0.000 0.282 48 Y C 2.212 178.010 175.900 -0.169 0.000 1.152 48 Y CA 2.064 60.103 58.100 -0.101 0.000 1.136 48 Y CB -0.673 37.692 38.460 -0.158 0.000 0.975 48 Y HN 0.114 nan 8.280 nan 0.000 0.498 49 V N -0.413 119.505 119.914 0.007 0.000 2.231 49 V HA -0.344 3.775 4.120 -0.001 0.000 0.248 49 V C 2.477 178.574 176.094 0.005 0.000 1.054 49 V CA 1.914 64.173 62.300 -0.067 0.000 1.015 49 V CB -1.452 30.229 31.823 -0.237 0.000 0.638 49 V HN 0.499 nan 8.190 nan 0.000 0.444 50 V N 1.253 121.259 119.914 0.153 0.000 2.332 50 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 50 V C 2.400 178.504 176.094 0.016 0.000 1.055 50 V CA 2.694 65.072 62.300 0.130 0.000 1.038 50 V CB -1.122 30.787 31.823 0.144 0.000 0.651 50 V HN 0.539 nan 8.190 nan 0.000 0.450 51 G N -1.005 107.767 108.800 -0.045 0.000 2.476 51 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.218 51 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.218 51 G C 1.517 176.315 174.900 -0.170 0.000 1.164 51 G CA 1.032 46.065 45.100 -0.112 0.000 0.768 51 G HN 0.561 nan 8.290 nan 0.000 0.560 52 Q N 0.400 120.037 119.800 -0.272 0.000 2.079 52 Q HA -0.017 4.323 4.340 -0.001 0.000 0.200 52 Q C 3.062 179.016 176.000 -0.077 0.000 0.974 52 Q CA 1.361 57.030 55.803 -0.225 0.000 0.840 52 Q CB -0.754 27.805 28.738 -0.299 0.000 0.898 52 Q HN 0.449 nan 8.270 nan 0.000 0.430 53 A N 1.108 123.910 122.820 -0.032 0.000 1.917 53 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 53 A C 2.261 179.847 177.584 0.004 0.000 1.182 53 A CA 1.298 53.340 52.037 0.008 0.000 0.633 53 A CB -0.790 18.237 19.000 0.045 0.000 0.819 53 A HN 0.304 nan 8.150 nan 0.000 0.448 54 L N -0.545 120.676 121.223 -0.003 0.000 2.005 54 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 54 L C 2.682 179.546 176.870 -0.011 0.000 1.072 54 L CA 2.039 56.879 54.840 0.001 0.000 0.744 54 L CB -0.378 41.679 42.059 -0.003 0.000 0.895 54 L HN 0.638 nan 8.230 nan 0.000 0.433 55 K N 0.337 120.718 120.400 -0.032 0.000 2.365 55 K HA -0.023 4.297 4.320 -0.001 0.000 0.199 55 K C 1.672 178.261 176.600 -0.020 0.000 1.045 55 K CA 1.078 57.346 56.287 -0.031 0.000 0.962 55 K CB 0.001 32.471 32.500 -0.050 0.000 0.759 55 K HN 0.187 nan 8.250 nan 0.000 0.469 56 A N 0.976 123.786 122.820 -0.016 0.000 2.218 56 A HA 0.060 4.379 4.320 -0.001 0.000 0.209 56 A C 0.245 177.830 177.584 0.001 0.000 1.168 56 A CA 0.835 52.869 52.037 -0.004 0.000 0.804 56 A CB -0.272 18.730 19.000 0.003 0.000 0.834 56 A HN 0.613 nan 8.150 nan 0.000 0.482 57 D N -2.848 117.554 120.400 0.002 0.000 3.044 57 D HA -0.115 4.525 4.640 -0.001 0.000 0.206 57 D C 0.949 177.255 176.300 0.010 0.000 1.053 57 D CA 1.089 55.093 54.000 0.008 0.000 0.990 57 D CB -0.482 40.322 40.800 0.006 0.000 1.078 57 D HN 0.309 nan 8.370 nan 0.000 0.433 58 K N 0.001 120.404 120.400 0.005 0.000 2.418 58 K HA 0.212 4.531 4.320 -0.001 0.000 0.195 58 K C 1.246 177.843 176.600 -0.005 0.000 1.035 58 K CA 0.658 56.941 56.287 -0.007 0.000 1.003 58 K CB 0.162 32.650 32.500 -0.020 0.000 0.793 58 K HN 0.651 nan 8.250 nan 0.000 0.494 59 I N -2.958 117.630 120.570 0.031 0.000 3.095 59 I HA 0.427 4.596 4.170 -0.001 0.000 0.310 59 I C -1.249 174.920 176.117 0.086 0.000 1.196 59 I CA -1.158 60.198 61.300 0.093 0.000 0.985 59 I CB 2.399 40.499 38.000 0.165 0.000 1.250 59 I HN -0.279 nan 8.210 nan 0.000 0.446 60 K N 2.791 123.254 120.400 0.105 0.000 2.340 60 K HA 0.521 4.840 4.320 -0.001 0.000 0.244 60 K C 0.174 176.807 176.600 0.054 0.000 0.973 60 K CA -0.864 55.461 56.287 0.063 0.000 0.828 60 K CB 2.774 35.303 32.500 0.048 0.000 1.226 60 K HN 0.608 nan 8.250 nan 0.000 0.437 61 L N 0.816 122.056 121.223 0.029 0.000 2.191 61 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 61 L C 2.488 179.362 176.870 0.007 0.000 1.103 61 L CA 1.633 56.480 54.840 0.012 0.000 0.769 61 L CB -0.690 41.371 42.059 0.003 0.000 0.908 61 L HN 0.890 nan 8.230 nan 0.000 0.438 62 T N -4.106 110.456 114.554 0.014 0.000 2.951 62 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 62 T C 0.751 175.449 174.700 -0.002 0.000 1.073 62 T CA 0.110 62.215 62.100 0.009 0.000 1.134 62 T CB -0.414 68.463 68.868 0.015 0.000 0.884 62 T HN 0.071 nan 8.240 nan 0.000 0.479 63 D N 1.656 122.061 120.400 0.007 0.000 2.525 63 D HA 0.301 4.940 4.640 -0.001 0.000 0.235 63 D C -0.417 175.812 176.300 -0.118 0.000 1.137 63 D CA 0.414 54.408 54.000 -0.010 0.000 0.868 63 D CB 0.434 41.286 40.800 0.086 0.000 1.180 63 D HN 0.254 nan 8.370 nan 0.000 0.465 64 M N 2.312 121.833 119.600 -0.133 0.000 2.268 64 M HA 0.319 4.799 4.480 -0.001 0.000 0.344 64 M C -0.990 175.137 176.300 -0.287 0.000 1.106 64 M CA -0.902 54.300 55.300 -0.164 0.000 1.010 64 M CB 1.773 34.328 32.600 -0.075 0.000 1.649 64 M HN 0.149 nan 8.290 nan 0.000 0.443 65 V N 3.058 122.771 119.914 -0.334 0.000 2.555 65 V HA 0.689 4.808 4.120 -0.001 0.000 0.302 65 V C -0.474 175.523 176.094 -0.163 0.000 1.038 65 V CA -0.353 61.714 62.300 -0.388 0.000 0.887 65 V CB 1.929 33.376 31.823 -0.628 0.000 0.991 65 V HN 0.839 nan 8.190 nan 0.000 0.434 66 T N 5.800 120.301 114.554 -0.088 0.000 2.779 66 T HA 0.320 4.669 4.350 -0.001 0.000 0.296 66 T C 0.172 174.852 174.700 -0.034 0.000 0.938 66 T CA -0.083 61.990 62.100 -0.044 0.000 1.119 66 T CB 0.737 69.596 68.868 -0.015 0.000 0.891 66 T HN 0.756 nan 8.240 nan 0.000 0.526 67 V N 4.395 124.285 119.914 -0.041 0.000 2.458 67 V HA 0.254 4.374 4.120 -0.001 0.000 0.287 67 V C 1.388 177.464 176.094 -0.031 0.000 1.009 67 V CA -0.323 61.957 62.300 -0.033 0.000 1.091 67 V CB -0.075 31.724 31.823 -0.040 0.000 0.960 67 V HN 1.026 nan 8.190 nan 0.000 0.476 68 G N 3.619 112.418 108.800 -0.002 0.000 2.634 68 G HA2 0.188 4.148 3.960 -0.001 0.000 0.255 68 G HA3 0.188 4.148 3.960 -0.001 0.000 0.255 68 G C 0.729 175.641 174.900 0.021 0.000 1.205 68 G CA -0.480 44.627 45.100 0.011 0.000 0.884 68 G HN 0.778 nan 8.290 nan 0.000 0.549 69 K N -0.578 119.848 120.400 0.042 0.000 2.281 69 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 69 K C 1.743 178.444 176.600 0.169 0.000 1.046 69 K CA 1.513 57.873 56.287 0.121 0.000 0.938 69 K CB 0.021 32.600 32.500 0.132 0.000 0.737 69 K HN 0.500 nan 8.250 nan 0.000 0.458 70 D N -0.030 120.435 120.400 0.109 0.000 2.158 70 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 70 D C 1.055 177.429 176.300 0.123 0.000 0.995 70 D CA 1.522 55.583 54.000 0.102 0.000 0.846 70 D CB -0.031 40.809 40.800 0.067 0.000 0.941 70 D HN 0.299 nan 8.370 nan 0.000 0.456 71 A N -0.829 122.066 122.820 0.126 0.000 2.507 71 A HA 0.149 4.469 4.320 -0.001 0.000 0.270 71 A C -0.298 177.408 177.584 0.205 0.000 1.318 71 A CA -0.531 51.577 52.037 0.118 0.000 0.924 71 A CB -0.323 18.714 19.000 0.063 0.000 1.061 71 A HN 0.134 nan 8.150 nan 0.000 0.516 72 W N -0.295 121.015 121.300 0.018 0.000 2.376 72 W HA 0.554 5.213 4.660 -0.001 0.000 0.322 72 W C 0.927 177.458 176.519 0.019 0.000 1.160 72 W CA -1.049 56.313 57.345 0.028 0.000 1.218 72 W CB 1.405 30.886 29.460 0.034 0.000 1.205 72 W HN 0.194 nan 8.180 nan 0.000 0.559 73 A N 2.868 125.765 122.820 0.128 0.000 1.933 73 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 73 A C 1.725 179.132 177.584 -0.294 0.000 1.175 73 A CA 2.589 54.576 52.037 -0.085 0.000 0.628 73 A CB -0.696 18.305 19.000 0.002 0.000 0.814 73 A HN 0.649 nan 8.150 nan 0.000 0.444 74 T N -0.876 113.225 114.554 -0.756 0.000 2.781 74 T HA 0.111 4.460 4.350 -0.001 0.000 0.252 74 T C 1.911 176.340 174.700 -0.453 0.000 1.039 74 T CA 0.842 62.479 62.100 -0.771 0.000 1.147 74 T CB -0.860 67.177 68.868 -1.386 0.000 0.865 74 T HN 0.477 nan 8.240 nan 0.000 0.423 75 G N 1.472 110.071 108.800 -0.336 0.000 2.807 75 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.207 75 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.207 75 G C 0.420 175.340 174.900 0.033 0.000 1.151 75 G CA -0.028 45.082 45.100 0.017 0.000 0.800 75 G HN 0.405 nan 8.290 nan 0.000 0.523 76 N N -0.635 118.051 118.700 -0.022 0.000 2.664 76 N HA 0.206 4.945 4.740 -0.001 0.000 0.268 76 N C -2.140 173.348 175.510 -0.037 0.000 1.222 76 N CA -1.340 51.712 53.050 0.002 0.000 0.805 76 N CB 2.326 40.841 38.487 0.047 0.000 1.399 76 N HN -0.171 nan 8.380 nan 0.000 0.547 77 P HA -0.029 nan 4.420 nan 0.000 0.221 77 P C 1.025 178.302 177.300 -0.038 0.000 1.150 77 P CA 0.584 63.656 63.100 -0.046 0.000 0.800 77 P CB 0.383 32.062 31.700 -0.034 0.000 0.787 78 A N 0.209 123.015 122.820 -0.024 0.000 2.024 78 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 78 A C 2.308 179.847 177.584 -0.075 0.000 1.164 78 A CA 1.141 53.160 52.037 -0.031 0.000 0.643 78 A CB -1.537 17.465 19.000 0.002 0.000 0.806 78 A HN 0.164 nan 8.150 nan 0.000 0.451 79 L N -1.097 120.079 121.223 -0.078 0.000 2.240 79 L HA -0.008 4.332 4.340 -0.001 0.000 0.211 79 L C 1.548 178.360 176.870 -0.098 0.000 1.106 79 L CA 0.048 54.821 54.840 -0.112 0.000 0.793 79 L CB -0.194 41.816 42.059 -0.082 0.000 0.927 79 L HN 0.312 nan 8.230 nan 0.000 0.446 80 R N 0.272 120.729 120.500 -0.073 0.000 2.502 80 R HA 0.095 4.435 4.340 -0.001 0.000 0.292 80 R C 1.031 177.303 176.300 -0.047 0.000 0.998 80 R CA 1.060 57.127 56.100 -0.055 0.000 1.056 80 R CB 0.222 30.494 30.300 -0.047 0.000 0.939 80 R HN 0.370 nan 8.270 nan 0.000 0.411 81 G N 2.433 111.213 108.800 -0.034 0.000 2.420 81 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.221 81 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.221 81 G C 0.093 174.965 174.900 -0.047 0.000 1.117 81 G CA 0.165 45.250 45.100 -0.025 0.000 0.657 81 G HN 0.650 nan 8.290 nan 0.000 0.512 82 S N 0.818 116.469 115.700 -0.082 0.000 2.553 82 S HA 0.337 4.807 4.470 -0.001 0.000 0.293 82 S C 0.884 175.414 174.600 -0.116 0.000 1.296 82 S CA 0.731 58.867 58.200 -0.107 0.000 1.046 82 S CB 1.111 64.215 63.200 -0.160 0.000 0.810 82 S HN 1.306 nan 8.310 nan 0.000 0.505 83 S N 1.396 117.043 115.700 -0.088 0.000 2.544 83 S HA 0.298 4.767 4.470 -0.001 0.000 0.290 83 S C -0.177 174.322 174.600 -0.169 0.000 1.276 83 S CA -0.283 57.859 58.200 -0.096 0.000 1.075 83 S CB -0.663 62.518 63.200 -0.032 0.000 0.849 83 S HN 0.764 nan 8.310 nan 0.000 0.494 84 V N 3.807 123.549 119.914 -0.286 0.000 3.159 84 V HA 0.515 4.634 4.120 -0.001 0.000 0.308 84 V C 0.541 176.448 176.094 -0.312 0.000 1.190 84 V CA -0.954 61.140 62.300 -0.343 0.000 1.037 84 V CB 1.839 33.362 31.823 -0.499 0.000 1.060 84 V HN 0.863 nan 8.190 nan 0.000 0.437 85 M N 1.037 120.550 119.600 -0.144 0.000 2.558 85 M HA 0.407 4.886 4.480 -0.001 0.000 0.255 85 M C -0.278 176.164 176.300 0.236 0.000 1.113 85 M CA 0.841 56.167 55.300 0.044 0.000 1.097 85 M CB -0.204 32.385 32.600 -0.018 0.000 1.426 85 M HN 0.775 nan 8.290 nan 0.000 0.488 86 F N 0.121 120.155 119.950 0.139 0.000 2.685 86 F HA -0.219 4.307 4.527 -0.001 0.000 0.336 86 F C -0.705 175.202 175.800 0.179 0.000 1.061 86 F CA -0.565 57.529 58.000 0.157 0.000 1.118 86 F CB -1.389 37.692 39.000 0.135 0.000 1.436 86 F HN -0.022 nan 8.300 nan 0.000 0.816 87 L N 1.793 123.181 121.223 0.274 0.000 2.360 87 L HA 0.544 4.883 4.340 -0.001 0.000 0.271 87 L C 0.228 177.172 176.870 0.122 0.000 1.057 87 L CA -0.900 54.054 54.840 0.191 0.000 0.803 87 L CB 1.484 43.608 42.059 0.108 0.000 1.207 87 L HN 0.121 nan 8.230 nan 0.000 0.445 88 K N 3.328 123.724 120.400 -0.007 0.000 2.413 88 K HA 0.346 4.666 4.320 -0.001 0.000 0.257 88 K C -1.934 174.488 176.600 -0.298 0.000 0.946 88 K CA -1.492 54.662 56.287 -0.221 0.000 0.823 88 K CB 1.509 33.929 32.500 -0.134 0.000 1.109 88 K HN 0.215 nan 8.250 nan 0.000 0.427 89 P HA -0.201 nan 4.420 nan 0.000 0.229 89 P C 0.819 177.980 177.300 -0.233 0.000 1.147 89 P CA 1.080 63.960 63.100 -0.366 0.000 0.766 89 P CB 0.229 31.600 31.700 -0.547 0.000 0.775 90 G N -1.733 106.938 108.800 -0.215 0.000 2.545 90 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.212 90 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.212 90 G C 0.290 175.141 174.900 -0.082 0.000 1.144 90 G CA -0.043 44.980 45.100 -0.129 0.000 0.813 90 G HN 0.175 nan 8.290 nan 0.000 0.531 91 D N 0.731 121.088 120.400 -0.072 0.000 2.443 91 D HA 0.309 4.948 4.640 -0.001 0.000 0.239 91 D C 0.115 176.402 176.300 -0.022 0.000 1.136 91 D CA 0.315 54.298 54.000 -0.028 0.000 0.879 91 D CB 0.967 41.774 40.800 0.013 0.000 1.195 91 D HN -0.058 nan 8.370 nan 0.000 0.443 92 Q N 1.054 120.847 119.800 -0.013 0.000 2.361 92 Q HA 0.362 4.701 4.340 -0.001 0.000 0.250 92 Q C -1.023 174.985 176.000 0.013 0.000 1.023 92 Q CA -0.355 55.438 55.803 -0.017 0.000 0.915 92 Q CB 0.991 29.717 28.738 -0.020 0.000 1.238 92 Q HN 0.149 nan 8.270 nan 0.000 0.451 93 V N 1.757 121.669 119.914 -0.002 0.000 2.555 93 V HA 0.580 4.700 4.120 -0.001 0.000 0.302 93 V C 0.214 176.281 176.094 -0.045 0.000 1.038 93 V CA -1.106 61.211 62.300 0.029 0.000 0.887 93 V CB 1.686 33.530 31.823 0.035 0.000 0.991 93 V HN 0.829 nan 8.190 nan 0.000 0.434 94 S N 2.874 118.567 115.700 -0.010 0.000 2.589 94 S HA 0.226 4.695 4.470 -0.001 0.000 0.265 94 S C 1.102 175.650 174.600 -0.087 0.000 1.342 94 S CA -0.219 57.952 58.200 -0.048 0.000 1.005 94 S CB 1.236 64.438 63.200 0.003 0.000 0.909 94 S HN 0.448 nan 8.310 nan 0.000 0.555 95 V N 2.155 122.012 119.914 -0.096 0.000 2.261 95 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 95 V C 3.034 179.092 176.094 -0.060 0.000 1.047 95 V CA 2.340 64.595 62.300 -0.075 0.000 1.015 95 V CB -1.851 29.963 31.823 -0.015 0.000 0.642 95 V HN 1.053 nan 8.190 nan 0.000 0.446 96 A N -0.374 122.422 122.820 -0.040 0.000 1.940 96 A HA -0.341 3.978 4.320 -0.001 0.000 0.221 96 A C 2.056 179.591 177.584 -0.082 0.000 1.190 96 A CA 2.491 54.500 52.037 -0.047 0.000 0.647 96 A CB -0.642 18.352 19.000 -0.011 0.000 0.821 96 A HN 0.590 nan 8.150 nan 0.000 0.457 97 D N -0.898 119.477 120.400 -0.042 0.000 2.162 97 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 97 D C 1.897 178.090 176.300 -0.178 0.000 0.964 97 D CA 0.686 54.671 54.000 -0.024 0.000 0.847 97 D CB -0.184 40.663 40.800 0.078 0.000 0.988 97 D HN 0.221 nan 8.370 nan 0.000 0.480 98 L N 1.616 122.734 121.223 -0.175 0.000 2.042 98 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 98 L C 2.050 178.809 176.870 -0.186 0.000 1.076 98 L CA 1.320 56.049 54.840 -0.185 0.000 0.749 98 L CB -1.502 40.474 42.059 -0.139 0.000 0.893 98 L HN 0.025 nan 8.230 nan 0.000 0.432 99 N N 0.223 118.824 118.700 -0.166 0.000 2.061 99 N HA -0.229 4.511 4.740 -0.001 0.000 0.193 99 N C 1.770 177.113 175.510 -0.279 0.000 1.030 99 N CA 1.621 54.570 53.050 -0.168 0.000 0.856 99 N CB 0.009 38.422 38.487 -0.125 0.000 1.023 99 N HN 0.321 nan 8.380 nan 0.000 0.424 100 K N -0.808 119.331 120.400 -0.435 0.000 2.148 100 K HA 0.031 4.351 4.320 -0.001 0.000 0.204 100 K C 2.048 178.202 176.600 -0.744 0.000 1.050 100 K CA 0.979 56.807 56.287 -0.765 0.000 0.942 100 K CB -0.360 31.335 32.500 -1.341 0.000 0.724 100 K HN 0.263 nan 8.250 nan 0.000 0.446 101 G N 1.298 109.818 108.800 -0.466 0.000 2.446 101 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 101 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 101 G C 1.601 176.424 174.900 -0.129 0.000 1.168 101 G CA 1.198 46.205 45.100 -0.155 0.000 0.771 101 G HN 0.279 nan 8.290 nan 0.000 0.551 102 V N -0.143 119.681 119.914 -0.150 0.000 2.358 102 V HA -0.027 4.092 4.120 -0.001 0.000 0.246 102 V C 2.530 178.554 176.094 -0.117 0.000 1.047 102 V CA 1.833 64.073 62.300 -0.099 0.000 1.035 102 V CB -0.311 31.466 31.823 -0.076 0.000 0.658 102 V HN 0.399 nan 8.190 nan 0.000 0.452 103 I N -0.439 119.998 120.570 -0.222 0.000 2.296 103 I HA -0.041 4.128 4.170 -0.001 0.000 0.242 103 I C 2.435 178.376 176.117 -0.293 0.000 1.087 103 I CA 1.880 62.965 61.300 -0.358 0.000 1.393 103 I CB -0.093 37.572 38.000 -0.558 0.000 1.093 103 I HN 0.248 nan 8.210 nan 0.000 0.421 104 I N -0.139 120.274 120.570 -0.261 0.000 2.339 104 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 104 I C 2.509 178.641 176.117 0.024 0.000 1.096 104 I CA 1.102 62.331 61.300 -0.118 0.000 1.408 104 I CB -0.230 37.694 38.000 -0.128 0.000 1.092 104 I HN 0.254 nan 8.210 nan 0.000 0.423 105 Q N 0.549 120.378 119.800 0.048 0.000 2.269 105 Q HA -0.044 4.296 4.340 -0.001 0.000 0.201 105 Q C 0.612 176.648 176.000 0.060 0.000 0.946 105 Q CA 0.557 56.428 55.803 0.114 0.000 0.877 105 Q CB 0.579 29.427 28.738 0.184 0.000 0.963 105 Q HN 0.331 nan 8.270 nan 0.000 0.472 106 S N -0.288 115.422 115.700 0.017 0.000 3.698 106 S HA -0.153 4.316 4.470 -0.001 0.000 0.338 106 S C 0.094 174.696 174.600 0.003 0.000 1.089 106 S CA 0.211 58.422 58.200 0.017 0.000 0.991 106 S CB -1.609 61.620 63.200 0.049 0.000 0.909 106 S HN 0.690 nan 8.310 nan 0.000 0.485 107 G N 1.220 110.012 108.800 -0.013 0.000 2.334 107 G HA2 0.255 4.214 3.960 -0.001 0.000 0.261 107 G HA3 0.255 4.214 3.960 -0.001 0.000 0.261 107 G C 0.762 175.635 174.900 -0.045 0.000 1.257 107 G CA -0.423 44.652 45.100 -0.041 0.000 0.935 107 G HN 0.510 nan 8.290 nan 0.000 0.480 108 N N 1.875 120.534 118.700 -0.069 0.000 2.459 108 N HA -0.106 4.634 4.740 -0.001 0.000 0.181 108 N C 1.407 176.909 175.510 -0.012 0.000 1.046 108 N CA 1.224 54.236 53.050 -0.064 0.000 0.904 108 N CB 0.329 38.677 38.487 -0.232 0.000 0.964 108 N HN 0.738 nan 8.380 nan 0.000 0.444 109 D N 0.645 121.020 120.400 -0.042 0.000 2.240 109 D HA 0.037 4.677 4.640 -0.001 0.000 0.206 109 D C 1.729 178.014 176.300 -0.025 0.000 0.963 109 D CA 0.353 54.347 54.000 -0.010 0.000 0.863 109 D CB -0.493 40.303 40.800 -0.006 0.000 0.973 109 D HN 0.037 nan 8.370 nan 0.000 0.501 110 A N 0.786 123.573 122.820 -0.055 0.000 1.940 110 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 110 A C 2.472 180.003 177.584 -0.088 0.000 1.176 110 A CA 1.485 53.471 52.037 -0.085 0.000 0.631 110 A CB -1.147 17.788 19.000 -0.108 0.000 0.814 110 A HN 0.425 nan 8.150 nan 0.000 0.446 111 C N -0.763 118.498 119.300 -0.065 0.000 2.436 111 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 111 C C 2.583 177.466 174.990 -0.177 0.000 1.241 111 C CA 1.031 59.983 59.018 -0.110 0.000 1.721 111 C CB -1.335 26.394 27.740 -0.018 0.000 2.043 111 C HN 0.649 nan 8.230 nan 0.000 0.472 112 I N 1.502 122.030 120.570 -0.069 0.000 2.142 112 I HA -0.204 3.966 4.170 -0.001 0.000 0.240 112 I C 2.830 178.896 176.117 -0.085 0.000 1.078 112 I CA 1.655 62.910 61.300 -0.075 0.000 1.343 112 I CB -0.848 37.169 38.000 0.028 0.000 1.046 112 I HN 0.277 nan 8.210 nan 0.000 0.405 113 A N 0.838 123.628 122.820 -0.050 0.000 1.884 113 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 113 A C 2.261 179.823 177.584 -0.037 0.000 1.197 113 A CA 2.002 54.017 52.037 -0.037 0.000 0.637 113 A CB -0.997 17.976 19.000 -0.046 0.000 0.827 113 A HN 0.366 nan 8.150 nan 0.000 0.450 114 L N -0.769 120.402 121.223 -0.088 0.000 2.093 114 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 114 L C 2.862 179.651 176.870 -0.135 0.000 1.085 114 L CA 1.884 56.686 54.840 -0.063 0.000 0.755 114 L CB -1.078 40.919 42.059 -0.103 0.000 0.904 114 L HN 0.409 nan 8.230 nan 0.000 0.435 115 A N -0.737 121.837 122.820 -0.410 0.000 1.858 115 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 115 A C 2.013 179.525 177.584 -0.120 0.000 1.190 115 A CA 1.884 53.529 52.037 -0.654 0.000 0.617 115 A CB -0.858 17.625 19.000 -0.862 0.000 0.827 115 A HN 0.451 nan 8.150 nan 0.000 0.443 116 D N -1.565 118.800 120.400 -0.057 0.000 2.133 116 D HA -0.218 4.421 4.640 -0.001 0.000 0.192 116 D C 1.692 178.051 176.300 0.098 0.000 1.001 116 D CA 1.986 56.009 54.000 0.038 0.000 0.844 116 D CB -0.494 40.333 40.800 0.044 0.000 0.944 116 D HN 0.609 nan 8.370 nan 0.000 0.447 117 Y N 1.372 121.663 120.300 -0.014 0.000 2.220 117 Y HA -0.168 4.381 4.550 -0.001 0.000 0.291 117 Y C 2.247 178.174 175.900 0.045 0.000 1.129 117 Y CA 1.317 59.423 58.100 0.009 0.000 1.161 117 Y CB -0.316 38.141 38.460 -0.005 0.000 0.997 117 Y HN -0.058 nan 8.280 nan 0.000 0.522 118 V N -1.770 118.146 119.914 0.004 0.000 2.379 118 V HA 0.051 4.170 4.120 -0.001 0.000 0.245 118 V C 1.938 178.033 176.094 0.001 0.000 1.044 118 V CA 1.763 64.047 62.300 -0.025 0.000 1.036 118 V CB -1.286 30.662 31.823 0.208 0.000 0.664 118 V HN 0.359 nan 8.190 nan 0.000 0.453 119 A N -1.455 121.430 122.820 0.108 0.000 2.390 119 A HA 0.639 4.958 4.320 -0.001 0.000 0.225 119 A C 1.831 179.453 177.584 0.063 0.000 1.232 119 A CA 1.069 53.166 52.037 0.101 0.000 0.964 119 A CB 0.752 19.869 19.000 0.195 0.000 1.064 119 A HN 1.468 nan 8.150 nan 0.000 0.525 120 G N -0.437 108.396 108.800 0.054 0.000 2.349 120 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.213 120 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.213 120 G C 0.490 175.419 174.900 0.049 0.000 1.044 120 G CA 0.614 45.736 45.100 0.037 0.000 0.633 120 G HN 1.868 nan 8.290 nan 0.000 0.506 121 S N -1.056 114.683 115.700 0.064 0.000 2.685 121 S HA 0.700 5.169 4.470 -0.001 0.000 0.282 121 S C 0.503 175.148 174.600 0.075 0.000 1.159 121 S CA 0.343 58.577 58.200 0.057 0.000 0.833 121 S CB 1.839 65.067 63.200 0.047 0.000 1.151 121 S HN 0.214 nan 8.310 nan 0.000 0.485 122 Q N 0.275 120.103 119.800 0.048 0.000 2.046 122 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 122 Q C 1.484 177.539 176.000 0.091 0.000 0.975 122 Q CA 2.000 57.829 55.803 0.043 0.000 0.836 122 Q CB -0.300 28.438 28.738 -0.001 0.000 0.896 122 Q HN 0.775 nan 8.270 nan 0.000 0.428 123 E N 0.195 120.433 120.200 0.064 0.000 2.070 123 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 123 E C 2.036 178.678 176.600 0.070 0.000 1.004 123 E CA 1.787 58.221 56.400 0.057 0.000 0.805 123 E CB -0.348 29.375 29.700 0.039 0.000 0.744 123 E HN 0.367 nan 8.360 nan 0.000 0.451 124 S N -0.313 115.432 115.700 0.076 0.000 2.406 124 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 124 S C 1.981 176.630 174.600 0.081 0.000 1.020 124 S CA 0.455 58.691 58.200 0.060 0.000 0.965 124 S CB -0.520 62.709 63.200 0.047 0.000 0.798 124 S HN 0.288 nan 8.310 nan 0.000 0.488 125 F N 2.015 121.962 119.950 -0.003 0.000 2.171 125 F HA 0.058 4.584 4.527 -0.001 0.000 0.300 125 F C 1.862 177.665 175.800 0.004 0.000 1.090 125 F CA 1.333 59.333 58.000 0.001 0.000 1.293 125 F CB -0.283 38.711 39.000 -0.010 0.000 1.013 125 F HN 0.168 nan 8.300 nan 0.000 0.486 126 I N -0.090 120.586 120.570 0.176 0.000 2.315 126 I HA -0.222 3.948 4.170 -0.001 0.000 0.248 126 I C 2.742 178.875 176.117 0.027 0.000 1.117 126 I CA 1.430 62.792 61.300 0.104 0.000 1.404 126 I CB -1.139 36.922 38.000 0.102 0.000 1.071 126 I HN 0.256 nan 8.210 nan 0.000 0.419 127 G N 0.693 109.496 108.800 0.005 0.000 2.442 127 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 127 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 127 G C 1.581 176.437 174.900 -0.073 0.000 1.141 127 G CA 0.429 45.514 45.100 -0.025 0.000 0.763 127 G HN 0.162 nan 8.290 nan 0.000 0.554 128 L N 1.263 122.406 121.223 -0.132 0.000 2.012 128 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 128 L C 3.105 179.912 176.870 -0.104 0.000 1.073 128 L CA 2.112 56.836 54.840 -0.194 0.000 0.748 128 L CB -0.595 41.265 42.059 -0.331 0.000 0.891 128 L HN 0.510 nan 8.230 nan 0.000 0.431 129 M N -3.052 116.478 119.600 -0.117 0.000 2.288 129 M HA -0.045 4.434 4.480 -0.001 0.000 0.266 129 M C 1.609 178.023 176.300 0.191 0.000 1.072 129 M CA 1.395 56.705 55.300 0.018 0.000 1.132 129 M CB -0.694 31.822 32.600 -0.142 0.000 1.386 129 M HN 0.138 nan 8.290 nan 0.000 0.432 130 N N 1.440 120.230 118.700 0.149 0.000 2.331 130 N HA -0.011 4.729 4.740 -0.001 0.000 0.180 130 N C 1.972 177.504 175.510 0.036 0.000 1.019 130 N CA 1.470 54.591 53.050 0.119 0.000 0.881 130 N CB -0.357 38.162 38.487 0.053 0.000 0.972 130 N HN 0.592 nan 8.380 nan 0.000 0.435 131 G N -0.124 108.661 108.800 -0.027 0.000 2.402 131 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 131 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 131 G C 1.203 176.036 174.900 -0.112 0.000 1.162 131 G CA 0.440 45.471 45.100 -0.115 0.000 0.777 131 G HN 0.265 nan 8.290 nan 0.000 0.539 132 Y N 1.312 121.617 120.300 0.008 0.000 2.293 132 Y HA 0.132 4.681 4.550 -0.001 0.000 0.291 132 Y C 3.075 178.952 175.900 -0.038 0.000 1.137 132 Y CA 0.413 58.517 58.100 0.006 0.000 1.202 132 Y CB -0.404 38.080 38.460 0.041 0.000 0.990 132 Y HN 0.263 nan 8.280 nan 0.000 0.537 133 A N 0.041 122.949 122.820 0.147 0.000 1.908 133 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 133 A C 2.188 179.786 177.584 0.023 0.000 1.181 133 A CA 2.073 54.158 52.037 0.081 0.000 0.627 133 A CB -0.548 18.508 19.000 0.093 0.000 0.818 133 A HN 0.347 nan 8.150 nan 0.000 0.445 134 K N -0.423 119.984 120.400 0.012 0.000 2.002 134 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 134 K C 2.172 178.773 176.600 0.001 0.000 1.048 134 K CA 1.843 58.126 56.287 -0.006 0.000 0.930 134 K CB -0.163 32.325 32.500 -0.020 0.000 0.714 134 K HN 0.446 nan 8.250 nan 0.000 0.438 135 K N 0.502 120.910 120.400 0.014 0.000 2.103 135 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 135 K C 1.568 178.190 176.600 0.037 0.000 1.048 135 K CA 1.232 57.539 56.287 0.033 0.000 0.930 135 K CB 0.035 32.578 32.500 0.072 0.000 0.716 135 K HN 0.076 nan 8.250 nan 0.000 0.444 136 L N -1.185 120.056 121.223 0.028 0.000 2.509 136 L HA 0.156 4.495 4.340 -0.001 0.000 0.222 136 L C 0.975 177.830 176.870 -0.024 0.000 1.123 136 L CA 0.455 55.288 54.840 -0.011 0.000 0.856 136 L CB 0.245 42.260 42.059 -0.073 0.000 0.985 136 L HN 0.568 nan 8.230 nan 0.000 0.456 137 G N 0.698 109.489 108.800 -0.016 0.000 2.140 137 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.211 137 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.211 137 G C 0.143 175.028 174.900 -0.024 0.000 1.013 137 G CA -0.474 44.613 45.100 -0.021 0.000 0.705 137 G HN 0.206 nan 8.290 nan 0.000 0.508 138 L N 2.206 123.415 121.223 -0.023 0.000 2.399 138 L HA 0.272 4.611 4.340 -0.001 0.000 0.257 138 L C 2.041 178.893 176.870 -0.029 0.000 1.236 138 L CA 0.303 55.126 54.840 -0.029 0.000 1.144 138 L CB -0.224 41.815 42.059 -0.032 0.000 1.379 138 L HN 0.384 nan 8.230 nan 0.000 0.414 139 T N -3.414 111.130 114.554 -0.018 0.000 3.085 139 T HA -0.026 4.324 4.350 -0.001 0.000 0.263 139 T C 1.130 175.840 174.700 0.018 0.000 1.127 139 T CA 0.506 62.602 62.100 -0.007 0.000 1.103 139 T CB -0.028 68.832 68.868 -0.014 0.000 0.921 139 T HN 0.381 nan 8.240 nan 0.000 0.510 140 N N 1.768 120.485 118.700 0.028 0.000 2.282 140 N HA 0.165 4.905 4.740 -0.001 0.000 0.240 140 N C -0.241 175.411 175.510 0.235 0.000 1.182 140 N CA 0.092 53.193 53.050 0.086 0.000 0.874 140 N CB 1.352 39.841 38.487 0.003 0.000 1.126 140 N HN 0.695 nan 8.380 nan 0.000 0.516 141 T N -1.603 112.997 114.554 0.077 0.000 2.861 141 T HA 0.571 4.920 4.350 -0.001 0.000 0.287 141 T C -0.398 173.989 174.700 -0.522 0.000 1.003 141 T CA -0.526 61.463 62.100 -0.186 0.000 0.977 141 T CB 2.439 71.097 68.868 -0.350 0.000 0.996 141 T HN -0.004 nan 8.240 nan 0.000 0.448 142 T N 2.328 116.251 114.554 -1.052 0.000 2.921 142 T HA 0.670 5.020 4.350 -0.001 0.000 0.297 142 T C -1.407 172.794 174.700 -0.833 0.000 1.013 142 T CA -0.728 60.835 62.100 -0.894 0.000 0.990 142 T CB 0.716 69.186 68.868 -0.663 0.000 1.023 142 T HN 0.452 nan 8.240 nan 0.000 0.447 143 F N 2.867 122.678 119.950 -0.231 0.000 2.404 143 F HA 0.511 5.038 4.527 -0.001 0.000 0.339 143 F C 1.531 177.261 175.800 -0.116 0.000 1.105 143 F CA -0.760 57.154 58.000 -0.144 0.000 1.087 143 F CB 1.883 40.844 39.000 -0.065 0.000 1.143 143 F HN 0.509 nan 8.300 nan 0.000 0.491 144 Q N 0.717 120.573 119.800 0.094 0.000 2.214 144 Q HA 0.134 4.473 4.340 -0.001 0.000 0.229 144 Q C 0.465 176.491 176.000 0.043 0.000 0.835 144 Q CA 0.306 56.133 55.803 0.040 0.000 0.953 144 Q CB 1.044 29.788 28.738 0.009 0.000 1.131 144 Q HN 0.836 nan 8.270 nan 0.000 0.501 145 T N -4.465 110.118 114.554 0.047 0.000 2.831 145 T HA 0.492 4.841 4.350 -0.001 0.000 0.287 145 T C 0.640 175.251 174.700 -0.147 0.000 1.070 145 T CA -0.600 61.449 62.100 -0.084 0.000 1.010 145 T CB 1.383 70.206 68.868 -0.075 0.000 1.264 145 T HN -0.249 nan 8.240 nan 0.000 0.532 146 V N 1.448 121.106 119.914 -0.427 0.000 3.647 146 V HA 0.149 4.268 4.120 -0.001 0.000 0.279 146 V C 1.153 177.094 176.094 -0.256 0.000 1.314 146 V CA 1.061 63.180 62.300 -0.302 0.000 1.125 146 V CB -1.011 30.594 31.823 -0.363 0.000 0.907 146 V HN 1.077 nan 8.190 nan 0.000 0.434 147 H N -2.968 116.099 119.070 -0.005 0.000 3.771 147 H HA 0.464 5.020 4.556 -0.001 0.000 0.260 147 H C 1.451 176.789 175.328 0.017 0.000 1.158 147 H CA 0.031 56.072 56.048 -0.011 0.000 1.170 147 H CB 0.128 29.875 29.762 -0.024 0.000 1.539 147 H HN 0.129 nan 8.280 nan 0.000 0.634 148 G N 0.949 109.908 108.800 0.266 0.000 2.141 148 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.242 148 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.242 148 G C -0.057 174.955 174.900 0.186 0.000 0.982 148 G CA 0.096 45.316 45.100 0.201 0.000 0.662 148 G HN 0.357 nan 8.290 nan 0.000 0.527 149 L N 0.741 122.119 121.223 0.258 0.000 2.461 149 L HA 0.327 4.666 4.340 -0.001 0.000 0.272 149 L C 1.030 177.968 176.870 0.113 0.000 1.197 149 L CA -0.581 54.325 54.840 0.111 0.000 0.836 149 L CB 0.361 42.410 42.059 -0.018 0.000 1.105 149 L HN 0.146 nan 8.230 nan 0.000 0.477 150 D N 1.284 121.721 120.400 0.062 0.000 2.419 150 D HA 0.468 5.108 4.640 -0.001 0.000 0.236 150 D C -0.479 175.859 176.300 0.064 0.000 1.165 150 D CA 0.535 54.569 54.000 0.057 0.000 0.882 150 D CB 0.958 41.777 40.800 0.032 0.000 1.201 150 D HN 0.673 nan 8.370 nan 0.000 0.443 151 A N 2.426 125.282 122.820 0.060 0.000 2.585 151 A HA 0.434 4.753 4.320 -0.001 0.000 0.299 151 A C -2.798 174.819 177.584 0.054 0.000 1.047 151 A CA -1.137 50.934 52.037 0.056 0.000 0.723 151 A CB 1.030 20.067 19.000 0.063 0.000 1.275 151 A HN 0.459 nan 8.150 nan 0.000 0.408 152 P HA 0.376 nan 4.420 nan 0.000 0.268 152 P C 0.955 178.293 177.300 0.064 0.000 1.204 152 P CA 1.737 64.871 63.100 0.058 0.000 0.768 152 P CB 0.734 32.461 31.700 0.045 0.000 0.842 153 G N 1.468 110.336 108.800 0.114 0.000 2.160 153 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.251 153 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.251 153 G C -0.013 174.857 174.900 -0.051 0.000 1.008 153 G CA 0.277 45.464 45.100 0.145 0.000 0.724 153 G HN 0.788 nan 8.290 nan 0.000 0.514 154 Q N -0.388 119.403 119.800 -0.015 0.000 2.348 154 Q HA 0.716 5.055 4.340 -0.001 0.000 0.265 154 Q C -0.305 175.657 176.000 -0.064 0.000 0.998 154 Q CA -1.174 54.523 55.803 -0.177 0.000 0.831 154 Q CB 0.691 29.415 28.738 -0.024 0.000 1.251 154 Q HN 0.863 nan 8.270 nan 0.000 0.456 155 F N 0.018 119.917 119.950 -0.085 0.000 2.713 155 F HA 0.828 5.354 4.527 -0.001 0.000 0.311 155 F C -0.985 174.720 175.800 -0.159 0.000 1.141 155 F CA -0.943 57.005 58.000 -0.087 0.000 0.939 155 F CB 1.296 40.251 39.000 -0.075 0.000 1.325 155 F HN 0.400 nan 8.300 nan 0.000 0.453 156 S N -0.719 115.090 115.700 0.183 0.000 2.790 156 S HA 0.873 5.342 4.470 -0.001 0.000 0.292 156 S C -1.207 173.446 174.600 0.089 0.000 1.197 156 S CA 0.041 58.293 58.200 0.087 0.000 0.851 156 S CB 1.586 64.791 63.200 0.009 0.000 1.217 156 S HN 1.399 nan 8.310 nan 0.000 0.526 157 T N -1.312 113.267 114.554 0.042 0.000 2.865 157 T HA 0.765 5.115 4.350 -0.001 0.000 0.294 157 T C 1.117 175.824 174.700 0.012 0.000 1.119 157 T CA -0.066 62.041 62.100 0.012 0.000 1.007 157 T CB 0.980 69.837 68.868 -0.018 0.000 1.225 157 T HN 0.891 nan 8.240 nan 0.000 0.515 158 A N 0.807 123.624 122.820 -0.006 0.000 1.883 158 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 158 A C 2.377 179.960 177.584 -0.002 0.000 1.186 158 A CA 1.996 54.035 52.037 0.004 0.000 0.624 158 A CB -0.930 18.055 19.000 -0.024 0.000 0.822 158 A HN 0.922 nan 8.150 nan 0.000 0.444 159 R N -0.655 119.828 120.500 -0.028 0.000 2.075 159 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 159 R C 1.296 177.588 176.300 -0.013 0.000 1.126 159 R CA 1.774 57.857 56.100 -0.029 0.000 0.963 159 R CB -0.314 29.958 30.300 -0.048 0.000 0.858 159 R HN 0.434 nan 8.270 nan 0.000 0.435 160 D N -0.039 120.356 120.400 -0.008 0.000 2.178 160 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 160 D C 1.815 178.125 176.300 0.017 0.000 0.974 160 D CA 0.966 54.964 54.000 -0.003 0.000 0.841 160 D CB 0.024 40.820 40.800 -0.007 0.000 0.953 160 D HN 0.209 nan 8.370 nan 0.000 0.478 161 M N 0.216 119.837 119.600 0.036 0.000 2.319 161 M HA 0.048 4.527 4.480 -0.001 0.000 0.265 161 M C 2.134 178.462 176.300 0.046 0.000 1.068 161 M CA 0.441 55.777 55.300 0.060 0.000 1.118 161 M CB -0.641 32.006 32.600 0.078 0.000 1.395 161 M HN -0.043 nan 8.290 nan 0.000 0.435 162 A N 0.440 123.280 122.820 0.034 0.000 1.902 162 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 162 A C 2.030 179.623 177.584 0.014 0.000 1.181 162 A CA 1.197 53.252 52.037 0.030 0.000 0.623 162 A CB -0.619 18.395 19.000 0.024 0.000 0.818 162 A HN 0.333 nan 8.150 nan 0.000 0.443 163 L N -0.893 120.329 121.223 -0.003 0.000 2.017 163 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 163 L C 2.444 179.295 176.870 -0.032 0.000 1.073 163 L CA 1.664 56.490 54.840 -0.024 0.000 0.745 163 L CB -1.417 40.622 42.059 -0.034 0.000 0.894 163 L HN 0.461 nan 8.230 nan 0.000 0.432 164 L N -0.069 121.138 121.223 -0.027 0.000 2.017 164 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 164 L C 2.366 179.218 176.870 -0.030 0.000 1.073 164 L CA 2.113 56.918 54.840 -0.058 0.000 0.745 164 L CB -1.354 40.704 42.059 -0.003 0.000 0.894 164 L HN 0.257 nan 8.230 nan 0.000 0.432 165 G N -0.575 108.229 108.800 0.006 0.000 2.446 165 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.217 165 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.217 165 G C 1.705 176.597 174.900 -0.013 0.000 1.168 165 G CA 0.997 46.096 45.100 -0.002 0.000 0.771 165 G HN 0.507 nan 8.290 nan 0.000 0.551 166 K N 0.671 121.096 120.400 0.041 0.000 2.057 166 K HA 0.061 4.380 4.320 -0.001 0.000 0.207 166 K C 2.703 179.394 176.600 0.151 0.000 1.049 166 K CA 1.383 57.755 56.287 0.141 0.000 0.931 166 K CB -0.342 32.204 32.500 0.076 0.000 0.714 166 K HN 0.210 nan 8.250 nan 0.000 0.440 167 A N 1.808 124.669 122.820 0.069 0.000 1.930 167 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 167 A C 2.123 179.871 177.584 0.273 0.000 1.175 167 A CA 0.910 53.028 52.037 0.135 0.000 0.627 167 A CB -0.544 18.447 19.000 -0.015 0.000 0.815 167 A HN 0.411 nan 8.150 nan 0.000 0.443 168 L N -0.248 121.089 121.223 0.189 0.000 1.994 168 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 168 L C 2.446 179.334 176.870 0.029 0.000 1.071 168 L CA 2.151 57.103 54.840 0.187 0.000 0.745 168 L CB -0.578 41.536 42.059 0.092 0.000 0.892 168 L HN 0.431 nan 8.230 nan 0.000 0.431 169 I N -0.841 119.613 120.570 -0.193 0.000 2.194 169 I HA -0.388 3.781 4.170 -0.001 0.000 0.246 169 I C 2.672 178.784 176.117 -0.008 0.000 1.093 169 I CA 1.546 62.614 61.300 -0.387 0.000 1.355 169 I CB -0.556 37.046 38.000 -0.663 0.000 1.046 169 I HN 0.416 nan 8.210 nan 0.000 0.413 170 H N 0.728 119.861 119.070 0.106 0.000 2.317 170 H HA -0.111 4.445 4.556 -0.001 0.000 0.304 170 H C 1.498 176.878 175.328 0.085 0.000 1.067 170 H CA 1.779 57.924 56.048 0.162 0.000 1.352 170 H CB 0.219 30.075 29.762 0.157 0.000 1.398 170 H HN 0.269 nan 8.280 nan 0.000 0.510 171 D N 0.481 121.002 120.400 0.201 0.000 2.183 171 D HA -0.039 4.600 4.640 -0.001 0.000 0.205 171 D C 0.990 177.261 176.300 -0.050 0.000 0.962 171 D CA 0.945 55.007 54.000 0.103 0.000 0.849 171 D CB 0.368 41.275 40.800 0.178 0.000 0.978 171 D HN 0.308 nan 8.370 nan 0.000 0.488 172 V N -1.050 118.831 119.914 -0.055 0.000 2.361 172 V HA 0.296 4.415 4.120 -0.001 0.000 0.252 172 V C -2.146 173.955 176.094 0.011 0.000 0.986 172 V CA -1.295 60.957 62.300 -0.079 0.000 1.033 172 V CB 1.347 33.063 31.823 -0.178 0.000 1.282 172 V HN -0.176 nan 8.190 nan 0.000 0.514 173 P HA -0.134 nan 4.420 nan 0.000 0.219 173 P C 1.343 178.694 177.300 0.086 0.000 1.146 173 P CA 1.341 64.483 63.100 0.069 0.000 0.808 173 P CB 0.765 32.473 31.700 0.014 0.000 0.779 174 E N 0.161 120.382 120.200 0.036 0.000 2.047 174 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 174 E C 2.150 178.772 176.600 0.037 0.000 0.987 174 E CA 1.149 57.562 56.400 0.022 0.000 0.799 174 E CB -0.438 29.261 29.700 -0.001 0.000 0.752 174 E HN 0.093 nan 8.360 nan 0.000 0.449 175 E N -0.902 119.330 120.200 0.052 0.000 2.072 175 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 175 E C 1.742 178.460 176.600 0.195 0.000 0.985 175 E CA 0.983 57.435 56.400 0.088 0.000 0.801 175 E CB -0.398 29.340 29.700 0.063 0.000 0.750 175 E HN 0.389 nan 8.360 nan 0.000 0.452 176 Y N 0.316 120.647 120.300 0.052 0.000 2.274 176 Y HA -0.084 4.466 4.550 -0.001 0.000 0.290 176 Y C 1.969 177.932 175.900 0.105 0.000 1.145 176 Y CA 1.460 59.577 58.100 0.029 0.000 1.203 176 Y CB -0.621 37.803 38.460 -0.061 0.000 0.984 176 Y HN 0.122 nan 8.280 nan 0.000 0.533 177 A N 0.263 123.071 122.820 -0.019 0.000 2.019 177 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 177 A C 2.208 179.709 177.584 -0.138 0.000 1.164 177 A CA 1.814 53.790 52.037 -0.103 0.000 0.644 177 A CB -1.132 17.854 19.000 -0.023 0.000 0.805 177 A HN 0.570 nan 8.150 nan 0.000 0.449 178 I N -1.224 119.296 120.570 -0.084 0.000 2.493 178 I HA -0.217 3.952 4.170 -0.001 0.000 0.254 178 I C 1.888 177.886 176.117 -0.197 0.000 1.160 178 I CA 1.063 62.282 61.300 -0.136 0.000 1.445 178 I CB -0.495 37.411 38.000 -0.157 0.000 1.086 178 I HN 0.342 nan 8.210 nan 0.000 0.433 179 H N 0.482 119.376 119.070 -0.293 0.000 2.561 179 H HA -0.066 4.489 4.556 -0.001 0.000 0.278 179 H C 2.035 177.215 175.328 -0.247 0.000 1.014 179 H CA 0.818 56.708 56.048 -0.263 0.000 1.211 179 H CB -0.055 29.509 29.762 -0.330 0.000 1.365 179 H HN 0.195 nan 8.280 nan 0.000 0.594 180 K N 0.863 121.153 120.400 -0.184 0.000 2.361 180 K HA -0.019 4.301 4.320 -0.001 0.000 0.196 180 K C -0.215 176.284 176.600 -0.168 0.000 1.039 180 K CA 0.201 56.380 56.287 -0.178 0.000 1.001 180 K CB 0.375 32.764 32.500 -0.185 0.000 0.795 180 K HN 0.367 nan 8.250 nan 0.000 0.495 181 E N 1.150 121.265 120.200 -0.143 0.000 2.324 181 E HA 0.004 4.353 4.350 -0.001 0.000 0.271 181 E C 0.219 176.768 176.600 -0.084 0.000 1.028 181 E CA 0.014 56.349 56.400 -0.110 0.000 0.890 181 E CB 1.205 30.853 29.700 -0.086 0.000 1.004 181 E HN 0.038 nan 8.360 nan 0.000 0.431 182 K N 2.140 122.479 120.400 -0.100 0.000 2.432 182 K HA -0.042 4.277 4.320 -0.001 0.000 0.196 182 K C 0.417 177.113 176.600 0.160 0.000 1.038 182 K CA 0.598 56.834 56.287 -0.085 0.000 0.986 182 K CB 0.322 32.677 32.500 -0.242 0.000 0.782 182 K HN 0.494 nan 8.250 nan 0.000 0.485 183 E N -0.029 120.258 120.200 0.145 0.000 2.389 183 E HA 0.113 4.462 4.350 -0.001 0.000 0.281 183 E C -1.717 175.057 176.600 0.289 0.000 1.072 183 E CA -0.739 55.792 56.400 0.220 0.000 0.845 183 E CB 0.961 30.771 29.700 0.183 0.000 1.239 183 E HN -0.079 nan 8.360 nan 0.000 0.434 184 F N 0.073 120.054 119.950 0.052 0.000 2.626 184 F HA 0.691 5.217 4.527 -0.001 0.000 0.311 184 F C -1.189 174.663 175.800 0.086 0.000 1.088 184 F CA -0.714 57.318 58.000 0.053 0.000 0.949 184 F CB 1.782 40.802 39.000 0.032 0.000 1.322 184 F HN 0.277 nan 8.300 nan 0.000 0.461 185 T N 2.797 117.197 114.554 -0.256 0.000 2.771 185 T HA 0.661 5.011 4.350 -0.001 0.000 0.281 185 T C -1.723 172.765 174.700 -0.355 0.000 0.982 185 T CA -0.288 61.627 62.100 -0.309 0.000 0.978 185 T CB 0.239 69.045 68.868 -0.104 0.000 0.930 185 T HN 0.709 nan 8.240 nan 0.000 0.447 186 F N 5.286 124.906 119.950 -0.550 0.000 2.561 186 F HA 0.499 5.026 4.527 -0.001 0.000 0.313 186 F C 0.422 176.118 175.800 -0.172 0.000 1.126 186 F CA -0.897 56.891 58.000 -0.354 0.000 0.918 186 F CB 1.231 39.971 39.000 -0.433 0.000 1.199 186 F HN 0.859 nan 8.300 nan 0.000 0.444 187 N N 5.059 123.196 118.700 -0.939 0.000 2.696 187 N HA -0.274 4.465 4.740 -0.001 0.000 0.256 187 N C 0.444 175.765 175.510 -0.315 0.000 1.031 187 N CA 1.160 53.819 53.050 -0.652 0.000 0.730 187 N CB -0.260 37.794 38.487 -0.720 0.000 0.894 187 N HN 0.906 nan 8.380 nan 0.000 0.544 188 K N -1.838 118.425 120.400 -0.228 0.000 3.580 188 K HA -0.221 4.099 4.320 -0.001 0.000 0.288 188 K C 0.158 176.690 176.600 -0.114 0.000 1.160 188 K CA 1.861 58.063 56.287 -0.140 0.000 1.053 188 K CB -0.729 31.701 32.500 -0.117 0.000 1.362 188 K HN 0.581 nan 8.250 nan 0.000 0.436 189 I N 1.779 122.274 120.570 -0.125 0.000 2.428 189 I HA 0.119 4.289 4.170 -0.001 0.000 0.289 189 I C 0.631 176.689 176.117 -0.097 0.000 1.019 189 I CA -0.454 60.798 61.300 -0.079 0.000 1.351 189 I CB 1.070 39.047 38.000 -0.038 0.000 1.412 189 I HN 0.085 nan 8.210 nan 0.000 0.513 190 R N 5.718 126.180 120.500 -0.063 0.000 2.407 190 R HA 0.510 4.849 4.340 -0.001 0.000 0.303 190 R C -1.242 175.047 176.300 -0.018 0.000 0.981 190 R CA -0.778 55.283 56.100 -0.064 0.000 0.905 190 R CB 1.320 31.608 30.300 -0.021 0.000 1.099 190 R HN 0.514 nan 8.270 nan 0.000 0.459 191 Q N 4.024 123.819 119.800 -0.008 0.000 2.327 191 Q HA 0.356 4.696 4.340 -0.001 0.000 0.270 191 Q C -2.525 173.579 176.000 0.173 0.000 1.022 191 Q CA -2.250 53.605 55.803 0.086 0.000 0.773 191 Q CB 2.327 31.131 28.738 0.111 0.000 1.251 191 Q HN 0.594 nan 8.270 nan 0.000 0.457 192 P HA -0.016 nan 4.420 nan 0.000 0.276 192 P C -0.046 177.393 177.300 0.232 0.000 1.230 192 P CA -0.376 62.847 63.100 0.206 0.000 0.776 192 P CB 0.764 32.538 31.700 0.124 0.000 0.888 193 N N 3.285 122.163 118.700 0.298 0.000 2.359 193 N HA -0.074 4.666 4.740 -0.001 0.000 0.261 193 N C 1.349 177.033 175.510 0.289 0.000 1.267 193 N CA 0.137 53.347 53.050 0.267 0.000 0.864 193 N CB 0.477 39.108 38.487 0.239 0.000 1.063 193 N HN 0.234 nan 8.380 nan 0.000 0.474 194 R N 1.818 122.449 120.500 0.217 0.000 2.237 194 R HA -0.083 4.257 4.340 -0.001 0.000 0.219 194 R C 0.186 176.667 176.300 0.302 0.000 1.080 194 R CA 0.266 56.495 56.100 0.215 0.000 0.995 194 R CB -0.654 29.760 30.300 0.191 0.000 0.875 194 R HN 0.470 nan 8.270 nan 0.000 0.462 195 N N 2.244 121.144 118.700 0.334 0.000 2.421 195 N HA 0.005 4.744 4.740 -0.001 0.000 0.260 195 N C 0.627 176.350 175.510 0.357 0.000 1.173 195 N CA 0.094 53.385 53.050 0.402 0.000 0.960 195 N CB 0.397 39.076 38.487 0.320 0.000 1.273 195 N HN 0.050 nan 8.380 nan 0.000 0.497 196 R N 2.568 123.063 120.500 -0.009 0.000 2.189 196 R HA 0.037 4.377 4.340 -0.001 0.000 0.223 196 R C 1.498 177.773 176.300 -0.042 0.000 1.092 196 R CA 0.525 56.474 56.100 -0.253 0.000 0.989 196 R CB 0.064 29.786 30.300 -0.964 0.000 0.876 196 R HN 0.553 nan 8.270 nan 0.000 0.457 197 L N 0.494 121.706 121.223 -0.018 0.000 2.265 197 L HA -0.165 4.174 4.340 -0.001 0.000 0.215 197 L C 1.723 178.685 176.870 0.153 0.000 1.117 197 L CA 0.544 55.465 54.840 0.135 0.000 0.782 197 L CB -0.225 41.994 42.059 0.268 0.000 0.914 197 L HN 0.198 nan 8.230 nan 0.000 0.441 198 L N -1.197 120.122 121.223 0.159 0.000 2.349 198 L HA -0.216 4.124 4.340 -0.001 0.000 0.220 198 L C 1.862 178.617 176.870 -0.192 0.000 1.130 198 L CA 1.575 56.374 54.840 -0.068 0.000 0.791 198 L CB -0.770 41.129 42.059 -0.267 0.000 0.918 198 L HN 0.399 nan 8.230 nan 0.000 0.444 199 W N -1.595 119.681 121.300 -0.040 0.000 3.220 199 W HA 0.241 4.900 4.660 -0.001 0.000 0.328 199 W C 1.157 177.655 176.519 -0.034 0.000 1.205 199 W CA -0.392 56.927 57.345 -0.043 0.000 1.773 199 W CB 0.068 29.488 29.460 -0.067 0.000 1.086 199 W HN 0.004 nan 8.180 nan 0.000 0.622 200 S N 0.671 116.460 115.700 0.148 0.000 2.558 200 S HA -0.035 4.435 4.470 -0.001 0.000 0.293 200 S C 1.244 175.881 174.600 0.063 0.000 1.292 200 S CA 0.463 58.721 58.200 0.097 0.000 1.063 200 S CB 1.216 64.471 63.200 0.092 0.000 0.831 200 S HN 0.023 nan 8.310 nan 0.000 0.499 201 S N 3.351 119.085 115.700 0.057 0.000 2.486 201 S HA 0.102 4.572 4.470 -0.001 0.000 0.220 201 S C 1.575 176.190 174.600 0.024 0.000 1.011 201 S CA -0.129 58.091 58.200 0.033 0.000 0.921 201 S CB -0.125 63.095 63.200 0.034 0.000 0.785 201 S HN 0.795 nan 8.310 nan 0.000 0.517 202 N N 0.881 119.605 118.700 0.040 0.000 2.463 202 N HA 0.164 4.903 4.740 -0.001 0.000 0.181 202 N C -0.168 175.367 175.510 0.041 0.000 1.078 202 N CA 0.528 53.602 53.050 0.041 0.000 0.902 202 N CB 0.484 39.007 38.487 0.060 0.000 0.970 202 N HN 0.337 nan 8.380 nan 0.000 0.451 203 L N 0.203 121.452 121.223 0.043 0.000 2.466 203 L HA 0.269 4.609 4.340 -0.001 0.000 0.258 203 L C -0.543 176.336 176.870 0.014 0.000 0.973 203 L CA -0.902 53.965 54.840 0.045 0.000 0.826 203 L CB 2.402 44.542 42.059 0.135 0.000 1.372 203 L HN -0.248 nan 8.230 nan 0.000 0.409 204 N N 1.624 120.308 118.700 -0.026 0.000 2.663 204 N HA 0.285 5.024 4.740 -0.001 0.000 0.250 204 N C -1.199 174.326 175.510 0.026 0.000 1.129 204 N CA -0.102 52.933 53.050 -0.025 0.000 0.995 204 N CB 0.528 38.976 38.487 -0.064 0.000 1.324 204 N HN 0.281 nan 8.380 nan 0.000 0.512 205 V N 2.927 122.864 119.914 0.038 0.000 2.407 205 V HA 0.218 4.338 4.120 -0.001 0.000 0.278 205 V C 0.310 176.426 176.094 0.037 0.000 1.037 205 V CA -0.484 61.863 62.300 0.078 0.000 0.900 205 V CB 1.494 33.380 31.823 0.104 0.000 0.983 205 V HN 0.692 nan 8.190 nan 0.000 0.459 206 D N 2.256 122.700 120.400 0.072 0.000 2.513 206 D HA 0.401 5.040 4.640 -0.001 0.000 0.222 206 D C 0.305 176.597 176.300 -0.013 0.000 1.210 206 D CA 0.261 54.266 54.000 0.008 0.000 0.825 206 D CB 1.063 41.866 40.800 0.006 0.000 1.037 206 D HN 0.671 nan 8.370 nan 0.000 0.506 207 G N -0.945 107.927 108.800 0.119 0.000 2.441 207 G HA2 0.435 4.395 3.960 -0.001 0.000 0.294 207 G HA3 0.435 4.395 3.960 -0.001 0.000 0.294 207 G C -0.544 174.482 174.900 0.210 0.000 1.393 207 G CA -0.189 45.007 45.100 0.160 0.000 0.796 207 G HN 0.069 nan 8.290 nan 0.000 0.494 208 M N -1.621 118.113 119.600 0.223 0.000 2.146 208 M HA 0.535 5.014 4.480 -0.001 0.000 0.194 208 M C -0.311 176.163 176.300 0.289 0.000 1.652 208 M CA 0.360 55.806 55.300 0.243 0.000 0.986 208 M CB 0.931 33.655 32.600 0.206 0.000 1.496 208 M HN 0.406 nan 8.290 nan 0.000 0.576 209 K N 0.950 121.487 120.400 0.228 0.000 2.570 209 K HA 0.327 4.646 4.320 -0.001 0.000 0.256 209 K C -1.036 175.663 176.600 0.164 0.000 0.939 209 K CA -0.355 56.056 56.287 0.208 0.000 0.833 209 K CB 1.629 34.250 32.500 0.202 0.000 1.318 209 K HN 0.324 nan 8.250 nan 0.000 0.433 210 T N -0.218 114.432 114.554 0.161 0.000 2.881 210 T HA 0.891 5.241 4.350 -0.001 0.000 0.278 210 T C 0.287 175.052 174.700 0.108 0.000 0.982 210 T CA -0.446 61.724 62.100 0.116 0.000 0.989 210 T CB 1.613 70.574 68.868 0.154 0.000 1.058 210 T HN 0.674 nan 8.240 nan 0.000 0.529 211 G N -0.413 108.443 108.800 0.094 0.000 2.703 211 G HA2 0.519 4.478 3.960 -0.001 0.000 0.294 211 G HA3 0.519 4.478 3.960 -0.001 0.000 0.294 211 G C -1.045 173.901 174.900 0.077 0.000 1.451 211 G CA -0.507 44.645 45.100 0.087 0.000 0.869 211 G HN 0.951 nan 8.290 nan 0.000 0.516 212 T N -0.590 113.976 114.554 0.021 0.000 2.809 212 T HA 0.646 4.996 4.350 -0.001 0.000 0.284 212 T C 0.766 175.379 174.700 -0.145 0.000 0.992 212 T CA 0.311 62.321 62.100 -0.150 0.000 0.957 212 T CB 0.880 69.629 68.868 -0.198 0.000 0.942 212 T HN 1.203 nan 8.240 nan 0.000 0.439 213 T N 2.369 116.816 114.554 -0.179 0.000 2.788 213 T HA 0.532 4.882 4.350 -0.001 0.000 0.287 213 T C 1.880 176.511 174.700 -0.115 0.000 1.007 213 T CA -0.185 61.855 62.100 -0.101 0.000 1.005 213 T CB 0.570 69.394 68.868 -0.074 0.000 1.012 213 T HN 0.825 nan 8.240 nan 0.000 0.530 214 A N 0.708 123.492 122.820 -0.060 0.000 1.933 214 A HA 0.322 4.642 4.320 -0.001 0.000 0.218 214 A C 1.926 179.474 177.584 -0.060 0.000 1.175 214 A CA 1.242 53.250 52.037 -0.049 0.000 0.628 214 A CB -0.968 18.020 19.000 -0.019 0.000 0.814 214 A HN 1.485 nan 8.150 nan 0.000 0.444 215 G N -3.329 105.435 108.800 -0.060 0.000 4.802 215 G HA2 0.464 4.423 3.960 -0.001 0.000 0.238 215 G HA3 0.464 4.423 3.960 -0.001 0.000 0.238 215 G C 0.078 174.952 174.900 -0.043 0.000 0.974 215 G CA 0.730 45.802 45.100 -0.047 0.000 0.798 215 G HN 1.150 nan 8.290 nan 0.000 0.301 216 A N 0.020 122.803 122.820 -0.061 0.000 2.843 216 A HA 0.714 5.033 4.320 -0.001 0.000 0.248 216 A C 1.046 178.597 177.584 -0.056 0.000 0.904 216 A CA 0.656 52.670 52.037 -0.038 0.000 1.091 216 A CB -0.275 18.716 19.000 -0.015 0.000 1.208 216 A HN 1.993 nan 8.150 nan 0.000 0.476 217 G N -0.495 108.227 108.800 -0.129 0.000 2.568 217 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.222 217 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.222 217 G C -0.661 174.085 174.900 -0.258 0.000 1.321 217 G CA -0.203 44.821 45.100 -0.127 0.000 0.893 217 G HN 0.749 nan 8.290 nan 0.000 0.569 218 Y N 0.961 121.256 120.300 -0.008 0.000 2.446 218 Y HA 0.652 5.201 4.550 -0.001 0.000 0.345 218 Y C 0.460 176.335 175.900 -0.042 0.000 0.984 218 Y CA -0.882 57.198 58.100 -0.033 0.000 1.058 218 Y CB 2.236 40.657 38.460 -0.066 0.000 1.220 218 Y HN 0.600 nan 8.280 nan 0.000 0.455 219 N N 2.573 121.334 118.700 0.101 0.000 2.319 219 N HA 0.593 5.333 4.740 -0.001 0.000 0.305 219 N C -1.641 173.875 175.510 0.009 0.000 1.103 219 N CA -0.640 52.443 53.050 0.055 0.000 0.815 219 N CB 2.289 40.813 38.487 0.061 0.000 1.288 219 N HN 0.563 nan 8.380 nan 0.000 0.493 220 L N 1.201 122.431 121.223 0.011 0.000 2.505 220 L HA 0.447 4.787 4.340 -0.001 0.000 0.266 220 L C -1.493 175.420 176.870 0.073 0.000 0.954 220 L CA -0.769 54.076 54.840 0.009 0.000 0.852 220 L CB 1.953 43.964 42.059 -0.081 0.000 1.282 220 L HN 0.170 nan 8.230 nan 0.000 0.403 221 V N 3.746 123.721 119.914 0.103 0.000 2.370 221 V HA 0.754 4.873 4.120 -0.001 0.000 0.283 221 V C 0.246 176.427 176.094 0.144 0.000 1.023 221 V CA -0.350 62.021 62.300 0.117 0.000 0.857 221 V CB 1.283 33.175 31.823 0.114 0.000 0.985 221 V HN 0.820 nan 8.190 nan 0.000 0.443 222 A N 3.781 126.688 122.820 0.145 0.000 2.413 222 A HA 0.926 5.246 4.320 -0.001 0.000 0.307 222 A C -0.452 177.226 177.584 0.156 0.000 1.087 222 A CA -0.599 51.541 52.037 0.171 0.000 0.750 222 A CB 2.195 21.308 19.000 0.187 0.000 1.296 222 A HN 0.710 nan 8.150 nan 0.000 0.423 223 S N -0.636 115.170 115.700 0.177 0.000 2.541 223 S HA 0.808 5.277 4.470 -0.001 0.000 0.280 223 S C -0.727 173.984 174.600 0.184 0.000 1.112 223 S CA 0.230 58.524 58.200 0.156 0.000 0.925 223 S CB 1.469 64.736 63.200 0.112 0.000 1.067 223 S HN 2.098 nan 8.310 nan 0.000 0.479 224 A N 2.185 125.137 122.820 0.220 0.000 2.498 224 A HA 0.898 5.217 4.320 -0.001 0.000 0.298 224 A C -0.354 177.443 177.584 0.355 0.000 1.075 224 A CA -0.680 51.519 52.037 0.270 0.000 0.714 224 A CB 1.594 20.811 19.000 0.362 0.000 1.299 224 A HN 1.009 nan 8.150 nan 0.000 0.407 225 T N -0.782 113.868 114.554 0.161 0.000 2.887 225 T HA 0.743 5.092 4.350 -0.001 0.000 0.288 225 T C -0.804 173.741 174.700 -0.259 0.000 1.021 225 T CA -0.610 61.533 62.100 0.072 0.000 1.000 225 T CB 1.523 70.403 68.868 0.021 0.000 1.034 225 T HN 0.574 nan 8.240 nan 0.000 0.467 226 Q N 1.387 121.001 119.800 -0.309 0.000 2.337 226 Q HA 0.508 4.848 4.340 -0.001 0.000 0.264 226 Q C 0.808 176.741 176.000 -0.112 0.000 1.007 226 Q CA -0.493 55.105 55.803 -0.341 0.000 0.727 226 Q CB 1.568 29.938 28.738 -0.613 0.000 1.256 226 Q HN 1.299 nan 8.270 nan 0.000 0.467 227 G N 3.074 111.828 108.800 -0.078 0.000 2.622 227 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.307 227 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.307 227 G C 0.346 175.251 174.900 0.008 0.000 1.226 227 G CA 0.526 45.609 45.100 -0.028 0.000 0.997 227 G HN 0.675 nan 8.290 nan 0.000 0.551 228 D N 1.040 121.459 120.400 0.031 0.000 2.355 228 D HA 0.082 4.722 4.640 -0.001 0.000 0.218 228 D C 1.431 177.791 176.300 0.100 0.000 1.004 228 D CA 0.508 54.543 54.000 0.058 0.000 0.880 228 D CB 0.060 40.891 40.800 0.052 0.000 0.911 228 D HN 0.380 nan 8.370 nan 0.000 0.528 229 M N 1.296 120.969 119.600 0.122 0.000 2.120 229 M HA 0.148 4.627 4.480 -0.001 0.000 0.354 229 M C -0.351 176.122 176.300 0.288 0.000 1.287 229 M CA -0.284 55.141 55.300 0.208 0.000 1.103 229 M CB 1.058 33.818 32.600 0.267 0.000 1.623 229 M HN -0.309 nan 8.290 nan 0.000 0.471 230 R N 5.864 126.510 120.500 0.243 0.000 2.534 230 R HA 0.641 4.980 4.340 -0.001 0.000 0.301 230 R C -1.984 174.411 176.300 0.159 0.000 0.961 230 R CA -0.585 55.641 56.100 0.210 0.000 0.871 230 R CB 1.281 31.582 30.300 0.003 0.000 1.170 230 R HN 0.813 nan 8.270 nan 0.000 0.446 231 L N 5.471 126.761 121.223 0.111 0.000 2.331 231 L HA 0.574 4.914 4.340 -0.001 0.000 0.275 231 L C -0.364 176.527 176.870 0.034 0.000 1.022 231 L CA -1.042 53.772 54.840 -0.044 0.000 0.812 231 L CB 2.027 43.876 42.059 -0.349 0.000 1.257 231 L HN 0.571 nan 8.230 nan 0.000 0.435 232 I N 1.517 122.109 120.570 0.036 0.000 2.436 232 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 232 I C -0.216 175.941 176.117 0.066 0.000 1.010 232 I CA -0.202 61.135 61.300 0.061 0.000 1.098 232 I CB 2.120 40.159 38.000 0.065 0.000 1.266 232 I HN 0.597 nan 8.210 nan 0.000 0.434 233 S N 5.544 121.298 115.700 0.090 0.000 2.503 233 S HA 0.843 5.313 4.470 -0.001 0.000 0.301 233 S C -0.788 173.879 174.600 0.111 0.000 1.087 233 S CA -0.687 57.577 58.200 0.107 0.000 1.042 233 S CB 2.139 65.409 63.200 0.116 0.000 1.043 233 S HN 0.285 nan 8.310 nan 0.000 0.489 234 V N 2.453 122.441 119.914 0.124 0.000 2.531 234 V HA 0.595 4.714 4.120 -0.001 0.000 0.301 234 V C -0.801 175.386 176.094 0.154 0.000 1.034 234 V CA -0.646 61.725 62.300 0.119 0.000 0.865 234 V CB 1.747 33.628 31.823 0.096 0.000 0.995 234 V HN 0.869 nan 8.190 nan 0.000 0.424 235 V N 5.905 125.895 119.914 0.126 0.000 2.540 235 V HA 0.581 4.701 4.120 -0.001 0.000 0.302 235 V C -0.927 175.235 176.094 0.112 0.000 1.035 235 V CA -0.590 61.796 62.300 0.142 0.000 0.873 235 V CB 1.893 33.765 31.823 0.082 0.000 0.992 235 V HN 0.558 nan 8.190 nan 0.000 0.428 236 L N 3.295 124.599 121.223 0.135 0.000 2.362 236 L HA 0.810 5.149 4.340 -0.001 0.000 0.275 236 L C 0.769 177.698 176.870 0.098 0.000 0.998 236 L CA 0.450 55.349 54.840 0.099 0.000 0.820 236 L CB 1.275 43.383 42.059 0.083 0.000 1.270 236 L HN 0.919 nan 8.230 nan 0.000 0.415 237 G N 2.916 111.760 108.800 0.074 0.000 2.295 237 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.287 237 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.287 237 G C 0.416 175.369 174.900 0.089 0.000 1.055 237 G CA 0.260 45.398 45.100 0.064 0.000 0.922 237 G HN 1.033 nan 8.290 nan 0.000 0.503 238 A N -0.743 122.142 122.820 0.108 0.000 2.462 238 A HA 0.664 4.983 4.320 -0.001 0.000 0.243 238 A C 1.419 179.101 177.584 0.164 0.000 1.076 238 A CA 1.035 53.137 52.037 0.108 0.000 0.773 238 A CB 0.447 19.491 19.000 0.073 0.000 1.010 238 A HN 0.378 nan 8.150 nan 0.000 0.493 239 K N 0.137 120.609 120.400 0.120 0.000 2.097 239 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 239 K C 1.091 177.818 176.600 0.212 0.000 1.050 239 K CA 1.900 58.268 56.287 0.135 0.000 0.938 239 K CB -0.111 32.435 32.500 0.077 0.000 0.718 239 K HN 0.951 nan 8.250 nan 0.000 0.442 240 T N -3.285 111.345 114.554 0.127 0.000 2.916 240 T HA 0.170 4.519 4.350 -0.001 0.000 0.292 240 T C 0.723 175.216 174.700 -0.345 0.000 1.064 240 T CA -0.802 61.286 62.100 -0.020 0.000 1.011 240 T CB 1.632 70.475 68.868 -0.041 0.000 1.152 240 T HN 0.074 nan 8.240 nan 0.000 0.510 241 D N 0.254 120.160 120.400 -0.822 0.000 2.123 241 D HA -0.203 4.437 4.640 -0.001 0.000 0.196 241 D C 1.771 177.940 176.300 -0.218 0.000 0.992 241 D CA 1.092 54.608 54.000 -0.806 0.000 0.833 241 D CB 0.009 40.413 40.800 -0.660 0.000 0.954 241 D HN 0.633 nan 8.370 nan 0.000 0.455 242 R N 0.131 120.579 120.500 -0.086 0.000 2.073 242 R HA -0.022 4.318 4.340 -0.001 0.000 0.229 242 R C 2.764 179.092 176.300 0.046 0.000 1.120 242 R CA 0.632 56.766 56.100 0.056 0.000 0.967 242 R CB -0.162 30.149 30.300 0.019 0.000 0.862 242 R HN 0.239 nan 8.270 nan 0.000 0.436 243 I N 0.934 121.495 120.570 -0.016 0.000 2.286 243 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 243 I C 2.768 178.869 176.117 -0.026 0.000 1.115 243 I CA 0.977 62.270 61.300 -0.012 0.000 1.392 243 I CB -0.420 37.572 38.000 -0.013 0.000 1.065 243 I HN 0.250 nan 8.210 nan 0.000 0.418 244 R N 1.383 121.831 120.500 -0.087 0.000 2.091 244 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 244 R C 2.221 178.399 176.300 -0.203 0.000 1.136 244 R CA 1.984 57.984 56.100 -0.166 0.000 0.959 244 R CB -0.475 29.662 30.300 -0.272 0.000 0.856 244 R HN 0.209 nan 8.270 nan 0.000 0.437 245 F N 1.214 121.169 119.950 0.010 0.000 2.128 245 F HA -0.026 4.501 4.527 -0.001 0.000 0.295 245 F C 2.229 178.047 175.800 0.030 0.000 1.100 245 F CA 1.158 59.177 58.000 0.031 0.000 1.260 245 F CB -0.687 38.328 39.000 0.025 0.000 1.009 245 F HN 0.097 nan 8.300 nan 0.000 0.476 246 N N 0.048 118.861 118.700 0.188 0.000 2.244 246 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 246 N C 1.712 177.259 175.510 0.062 0.000 1.016 246 N CA 0.927 54.044 53.050 0.112 0.000 0.866 246 N CB -0.319 38.208 38.487 0.067 0.000 0.980 246 N HN 0.189 nan 8.380 nan 0.000 0.430 247 E N -0.005 120.211 120.200 0.025 0.000 2.107 247 E HA 0.094 4.443 4.350 -0.001 0.000 0.191 247 E C 1.736 178.331 176.600 -0.007 0.000 0.982 247 E CA 0.674 57.051 56.400 -0.037 0.000 0.809 247 E CB -0.015 29.634 29.700 -0.085 0.000 0.756 247 E HN 0.162 nan 8.360 nan 0.000 0.459 248 S N 0.253 115.984 115.700 0.050 0.000 2.368 248 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 248 S C 1.823 176.498 174.600 0.124 0.000 1.029 248 S CA 0.950 59.205 58.200 0.091 0.000 0.988 248 S CB -0.204 63.070 63.200 0.123 0.000 0.838 248 S HN 0.294 nan 8.310 nan 0.000 0.462 249 E N 1.195 121.481 120.200 0.143 0.000 2.077 249 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 249 E C 2.140 178.828 176.600 0.147 0.000 0.989 249 E CA 0.980 57.473 56.400 0.154 0.000 0.800 249 E CB -0.065 29.722 29.700 0.146 0.000 0.746 249 E HN 0.374 nan 8.360 nan 0.000 0.452 250 K N 0.519 120.983 120.400 0.108 0.000 2.032 250 K HA -0.166 4.154 4.320 -0.001 0.000 0.209 250 K C 2.263 178.958 176.600 0.157 0.000 1.048 250 K CA 1.064 57.414 56.287 0.106 0.000 0.927 250 K CB -0.092 32.422 32.500 0.024 0.000 0.712 250 K HN 0.113 nan 8.250 nan 0.000 0.441 251 L N 0.712 121.999 121.223 0.107 0.000 2.017 251 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 251 L C 2.418 179.438 176.870 0.251 0.000 1.073 251 L CA 1.121 56.053 54.840 0.154 0.000 0.745 251 L CB -0.305 41.799 42.059 0.075 0.000 0.894 251 L HN 0.260 nan 8.230 nan 0.000 0.432 252 L N -1.126 120.206 121.223 0.182 0.000 2.056 252 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 252 L C 2.594 179.592 176.870 0.213 0.000 1.078 252 L CA 1.389 56.313 54.840 0.141 0.000 0.749 252 L CB -0.725 41.450 42.059 0.192 0.000 0.901 252 L HN 0.256 nan 8.230 nan 0.000 0.433 253 T N -1.238 113.486 114.554 0.283 0.000 2.652 253 T HA -0.273 4.076 4.350 -0.001 0.000 0.267 253 T C 1.338 176.241 174.700 0.338 0.000 1.039 253 T CA 1.797 64.082 62.100 0.309 0.000 1.153 253 T CB -0.418 68.595 68.868 0.242 0.000 0.863 253 T HN 0.527 nan 8.240 nan 0.000 0.428 254 W N 1.896 123.316 121.300 0.200 0.000 2.335 254 W HA -0.073 4.586 4.660 -0.001 0.000 0.311 254 W C 2.369 179.128 176.519 0.399 0.000 1.213 254 W CA 1.314 58.851 57.345 0.320 0.000 1.274 254 W CB -0.952 28.660 29.460 0.253 0.000 1.148 254 W HN 0.253 nan 8.180 nan 0.000 0.498 255 G N 0.251 109.188 108.800 0.228 0.000 2.514 255 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.217 255 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.217 255 G C 1.361 176.242 174.900 -0.033 0.000 1.198 255 G CA 1.351 46.415 45.100 -0.061 0.000 0.780 255 G HN 0.279 nan 8.290 nan 0.000 0.565 256 F N 0.769 120.777 119.950 0.096 0.000 2.269 256 F HA 0.067 4.594 4.527 -0.001 0.000 0.301 256 F C 2.654 178.420 175.800 -0.056 0.000 1.082 256 F CA 1.129 59.150 58.000 0.036 0.000 1.360 256 F CB -0.343 38.677 39.000 0.033 0.000 1.041 256 F HN 0.088 nan 8.300 nan 0.000 0.512 257 R N -0.813 119.710 120.500 0.038 0.000 2.090 257 R HA -0.107 4.232 4.340 -0.001 0.000 0.228 257 R C 1.324 177.265 176.300 -0.597 0.000 1.110 257 R CA 1.563 57.486 56.100 -0.294 0.000 0.973 257 R CB -0.235 29.828 30.300 -0.396 0.000 0.869 257 R HN 0.246 nan 8.270 nan 0.000 0.440 258 F N -1.667 118.082 119.950 -0.335 0.000 2.724 258 F HA 0.339 4.866 4.527 -0.001 0.000 0.306 258 F C -0.196 175.104 175.800 -0.834 0.000 1.100 258 F CA -0.372 57.235 58.000 -0.654 0.000 1.255 258 F CB 0.651 39.041 39.000 -1.017 0.000 1.072 258 F HN -0.183 nan 8.300 nan 0.000 0.589 259 F N 0.365 120.254 119.950 -0.101 0.000 2.593 259 F HA 0.479 5.005 4.527 -0.001 0.000 0.320 259 F C -0.176 175.602 175.800 -0.037 0.000 1.060 259 F CA -1.366 56.581 58.000 -0.087 0.000 0.940 259 F CB 1.493 40.403 39.000 -0.150 0.000 1.268 259 F HN -0.176 nan 8.300 nan 0.000 0.475 260 E N -0.611 119.692 120.200 0.171 0.000 2.343 260 E HA 0.613 4.962 4.350 -0.001 0.000 0.270 260 E C -1.692 174.961 176.600 0.088 0.000 0.895 260 E CA -1.057 55.411 56.400 0.113 0.000 0.767 260 E CB 2.111 31.845 29.700 0.056 0.000 1.248 260 E HN 0.409 nan 8.360 nan 0.000 0.440 261 T N 1.496 116.090 114.554 0.066 0.000 2.758 261 T HA 0.466 4.815 4.350 -0.001 0.000 0.285 261 T C -0.243 174.457 174.700 0.001 0.000 0.981 261 T CA -0.599 61.516 62.100 0.024 0.000 0.965 261 T CB 0.946 69.835 68.868 0.035 0.000 0.927 261 T HN 0.470 nan 8.240 nan 0.000 0.448 262 V N 1.150 121.038 119.914 -0.043 0.000 3.001 262 V HA 0.835 4.955 4.120 -0.001 0.000 0.314 262 V C -0.220 175.814 176.094 -0.101 0.000 1.099 262 V CA -0.947 61.319 62.300 -0.056 0.000 0.989 262 V CB 2.174 33.962 31.823 -0.058 0.000 1.040 262 V HN 0.736 nan 8.190 nan 0.000 0.434 263 T N 3.428 117.937 114.554 -0.075 0.000 3.250 263 T HA 0.407 4.757 4.350 -0.001 0.000 0.391 263 T C -1.814 172.848 174.700 -0.063 0.000 1.502 263 T CA -0.767 61.285 62.100 -0.082 0.000 1.320 263 T CB 1.050 69.897 68.868 -0.036 0.000 1.102 263 T HN 0.742 nan 8.240 nan 0.000 0.610 264 P HA 0.062 nan 4.420 nan 0.000 0.220 264 P C 0.140 177.462 177.300 0.036 0.000 1.148 264 P CA 0.740 63.826 63.100 -0.024 0.000 0.803 264 P CB 0.331 32.009 31.700 -0.038 0.000 0.782 265 I N -0.618 119.967 120.570 0.025 0.000 2.448 265 I HA 0.254 4.424 4.170 -0.001 0.000 0.281 265 I C 0.148 176.284 176.117 0.030 0.000 1.027 265 I CA -1.185 60.140 61.300 0.042 0.000 1.111 265 I CB 1.647 39.648 38.000 0.001 0.000 1.236 265 I HN -0.354 nan 8.210 nan 0.000 0.452 266 K N 7.415 127.837 120.400 0.036 0.000 2.219 266 K HA 0.222 4.541 4.320 -0.001 0.000 0.258 266 K C -1.407 175.211 176.600 0.029 0.000 1.008 266 K CA -1.144 55.160 56.287 0.028 0.000 0.928 266 K CB 0.359 32.877 32.500 0.029 0.000 0.983 266 K HN 0.215 nan 8.250 nan 0.000 0.484 267 P HA -0.163 nan 4.420 nan 0.000 0.218 267 P C -0.193 177.123 177.300 0.026 0.000 1.148 267 P CA 1.481 64.596 63.100 0.024 0.000 0.822 267 P CB 0.328 32.042 31.700 0.025 0.000 0.784 268 D N -1.351 119.066 120.400 0.027 0.000 2.431 268 D HA 0.211 4.850 4.640 -0.001 0.000 0.213 268 D C 0.511 176.828 176.300 0.030 0.000 1.130 268 D CA -0.081 53.935 54.000 0.026 0.000 0.834 268 D CB 0.700 41.513 40.800 0.022 0.000 0.985 268 D HN 0.053 nan 8.370 nan 0.000 0.504 269 A N 1.005 123.849 122.820 0.039 0.000 2.340 269 A HA 0.373 4.693 4.320 -0.001 0.000 0.268 269 A C 0.603 178.223 177.584 0.061 0.000 1.100 269 A CA -0.240 51.827 52.037 0.050 0.000 0.803 269 A CB 0.563 19.602 19.000 0.065 0.000 1.043 269 A HN 0.072 nan 8.150 nan 0.000 0.488 270 T N 0.096 114.682 114.554 0.053 0.000 2.771 270 T HA 0.378 4.727 4.350 -0.001 0.000 0.291 270 T C 0.397 175.154 174.700 0.095 0.000 0.954 270 T CA -0.253 61.878 62.100 0.052 0.000 1.045 270 T CB 0.197 69.067 68.868 0.004 0.000 0.917 270 T HN 0.624 nan 8.240 nan 0.000 0.484 271 F N 4.764 124.673 119.950 -0.068 0.000 2.317 271 F HA 0.545 5.071 4.527 -0.001 0.000 0.293 271 F C 0.254 175.966 175.800 -0.147 0.000 1.085 271 F CA 0.034 57.984 58.000 -0.083 0.000 1.390 271 F CB 0.139 39.085 39.000 -0.089 0.000 1.077 271 F HN 0.538 nan 8.300 nan 0.000 0.517 272 V N 0.122 119.812 119.914 -0.373 0.000 3.120 272 V HA 0.449 4.569 4.120 -0.001 0.000 0.303 272 V C -1.033 174.900 176.094 -0.268 0.000 1.238 272 V CA -0.098 61.910 62.300 -0.486 0.000 1.008 272 V CB 2.018 33.310 31.823 -0.886 0.000 1.064 272 V HN 0.310 nan 8.190 nan 0.000 0.434 273 T N 2.534 116.963 114.554 -0.208 0.000 2.867 273 T HA 0.778 5.127 4.350 -0.001 0.000 0.282 273 T C -0.763 173.863 174.700 -0.123 0.000 1.000 273 T CA -0.642 61.377 62.100 -0.134 0.000 1.042 273 T CB 1.773 70.580 68.868 -0.101 0.000 0.973 273 T HN 0.649 nan 8.240 nan 0.000 0.465 274 Q N 1.222 120.968 119.800 -0.090 0.000 2.413 274 Q HA 0.388 4.727 4.340 -0.001 0.000 0.276 274 Q C -0.353 175.601 176.000 -0.078 0.000 1.099 274 Q CA -0.931 54.834 55.803 -0.063 0.000 0.814 274 Q CB 2.847 31.569 28.738 -0.025 0.000 1.379 274 Q HN 0.918 nan 8.270 nan 0.000 0.436 275 R N 0.462 120.903 120.500 -0.098 0.000 2.585 275 R HA 0.245 4.585 4.340 -0.001 0.000 0.275 275 R C -0.604 175.597 176.300 -0.165 0.000 1.018 275 R CA 0.030 56.019 56.100 -0.186 0.000 1.072 275 R CB 0.340 30.476 30.300 -0.272 0.000 0.953 275 R HN 0.368 nan 8.270 nan 0.000 0.419 276 V N 5.807 125.597 119.914 -0.206 0.000 2.680 276 V HA 0.552 4.672 4.120 -0.001 0.000 0.309 276 V C -1.424 174.518 176.094 -0.253 0.000 1.052 276 V CA -0.972 61.250 62.300 -0.129 0.000 0.908 276 V CB 1.182 32.985 31.823 -0.033 0.000 1.001 276 V HN 0.841 nan 8.190 nan 0.000 0.431 277 W N 6.075 127.237 121.300 -0.231 0.000 2.365 277 W HA 0.698 5.358 4.660 -0.001 0.000 0.316 277 W C -0.017 176.330 176.519 -0.287 0.000 1.164 277 W CA -0.394 56.659 57.345 -0.486 0.000 1.204 277 W CB 0.598 29.509 29.460 -0.916 0.000 1.213 277 W HN 0.666 nan 8.180 nan 0.000 0.539 278 F N 0.184 120.264 119.950 0.216 0.000 2.965 278 F HA -0.148 4.378 4.527 -0.001 0.000 0.287 278 F C 0.717 176.566 175.800 0.082 0.000 0.790 278 F CA 0.278 58.364 58.000 0.142 0.000 1.279 278 F CB -1.876 37.212 39.000 0.148 0.000 1.409 278 F HN 0.414 nan 8.300 nan 0.000 0.446 279 G N 0.169 109.081 108.800 0.187 0.000 2.667 279 G HA2 0.539 4.499 3.960 -0.001 0.000 0.310 279 G HA3 0.539 4.499 3.960 -0.001 0.000 0.310 279 G C 0.313 175.255 174.900 0.071 0.000 1.259 279 G CA 0.021 45.187 45.100 0.109 0.000 1.019 279 G HN 0.118 nan 8.290 nan 0.000 0.496 280 D N -1.296 119.133 120.400 0.047 0.000 2.328 280 D HA 0.091 4.731 4.640 -0.001 0.000 0.226 280 D C 0.402 176.709 176.300 0.011 0.000 1.066 280 D CA 0.361 54.379 54.000 0.030 0.000 0.861 280 D CB 0.233 41.048 40.800 0.026 0.000 0.912 280 D HN 0.263 nan 8.370 nan 0.000 0.521 281 K N -0.804 119.598 120.400 0.003 0.000 2.435 281 K HA 0.395 4.714 4.320 -0.001 0.000 0.251 281 K C 0.208 176.783 176.600 -0.042 0.000 0.954 281 K CA -0.603 55.672 56.287 -0.019 0.000 0.820 281 K CB 2.054 34.542 32.500 -0.020 0.000 1.292 281 K HN -0.094 nan 8.250 nan 0.000 0.436 282 S N -0.227 115.431 115.700 -0.071 0.000 2.524 282 S HA 0.158 4.627 4.470 -0.001 0.000 0.215 282 S C 0.065 174.577 174.600 -0.147 0.000 0.986 282 S CA -0.239 57.884 58.200 -0.128 0.000 0.911 282 S CB 0.084 63.203 63.200 -0.135 0.000 0.805 282 S HN 0.560 nan 8.310 nan 0.000 0.501 283 E N 0.140 120.280 120.200 -0.100 0.000 2.367 283 E HA 0.640 4.989 4.350 -0.001 0.000 0.273 283 E C -1.968 174.594 176.600 -0.063 0.000 0.903 283 E CA -0.838 55.507 56.400 -0.093 0.000 0.764 283 E CB 2.763 32.411 29.700 -0.086 0.000 1.252 283 E HN 0.059 nan 8.360 nan 0.000 0.446 284 V N 1.900 121.779 119.914 -0.057 0.000 2.709 284 V HA 0.338 4.457 4.120 -0.001 0.000 0.308 284 V C -1.303 174.764 176.094 -0.045 0.000 1.062 284 V CA -0.683 61.594 62.300 -0.039 0.000 0.901 284 V CB 1.882 33.690 31.823 -0.024 0.000 1.003 284 V HN 0.662 nan 8.190 nan 0.000 0.425 285 N N 6.161 124.839 118.700 -0.035 0.000 2.452 285 N HA 0.453 5.192 4.740 -0.001 0.000 0.266 285 N C -0.873 174.620 175.510 -0.028 0.000 1.175 285 N CA -0.196 52.832 53.050 -0.036 0.000 0.945 285 N CB 0.670 39.145 38.487 -0.020 0.000 1.063 285 N HN 0.517 nan 8.380 nan 0.000 0.472 286 L N 1.280 122.476 121.223 -0.044 0.000 2.330 286 L HA 0.779 5.119 4.340 -0.001 0.000 0.271 286 L C 0.966 177.855 176.870 0.032 0.000 1.013 286 L CA -0.623 54.205 54.840 -0.021 0.000 0.816 286 L CB 1.823 43.846 42.059 -0.060 0.000 1.287 286 L HN 0.676 nan 8.230 nan 0.000 0.435 287 G N -0.059 108.777 108.800 0.061 0.000 2.529 287 G HA2 0.453 4.412 3.960 -0.001 0.000 0.238 287 G HA3 0.453 4.412 3.960 -0.001 0.000 0.238 287 G C -0.405 174.517 174.900 0.037 0.000 1.207 287 G CA 0.327 45.492 45.100 0.108 0.000 0.928 287 G HN 0.588 nan 8.290 nan 0.000 0.495 288 A N -1.171 121.657 122.820 0.013 0.000 2.229 288 A HA 0.611 4.931 4.320 -0.001 0.000 0.211 288 A C 1.871 179.460 177.584 0.009 0.000 1.193 288 A CA 1.565 53.599 52.037 -0.006 0.000 0.879 288 A CB -0.720 18.276 19.000 -0.005 0.000 0.911 288 A HN 2.655 nan 8.150 nan 0.000 0.492 289 G N 0.389 109.198 108.800 0.016 0.000 2.596 289 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.295 289 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.295 289 G C 0.552 175.459 174.900 0.011 0.000 1.240 289 G CA 0.557 45.666 45.100 0.014 0.000 0.985 289 G HN 0.420 nan 8.290 nan 0.000 0.555 290 E N 1.091 121.293 120.200 0.003 0.000 2.511 290 E HA 0.272 4.622 4.350 -0.001 0.000 0.196 290 E C 2.117 178.704 176.600 -0.021 0.000 1.066 290 E CA 0.542 56.939 56.400 -0.005 0.000 0.871 290 E CB -0.025 29.670 29.700 -0.008 0.000 0.863 290 E HN 0.687 nan 8.360 nan 0.000 0.520 291 A N 0.574 123.388 122.820 -0.010 0.000 2.462 291 A HA 0.255 4.574 4.320 -0.001 0.000 0.261 291 A C 1.546 179.149 177.584 0.032 0.000 1.323 291 A CA 0.131 52.163 52.037 -0.008 0.000 0.913 291 A CB 0.036 19.034 19.000 -0.004 0.000 1.028 291 A HN 0.221 nan 8.150 nan 0.000 0.511 292 G N -0.893 107.920 108.800 0.021 0.000 3.126 292 G HA2 0.289 4.249 3.960 -0.001 0.000 0.224 292 G HA3 0.289 4.249 3.960 -0.001 0.000 0.224 292 G C 0.415 175.279 174.900 -0.061 0.000 1.142 292 G CA 0.185 45.319 45.100 0.057 0.000 0.759 292 G HN 0.377 nan 8.290 nan 0.000 0.550 293 S N -0.477 115.170 115.700 -0.088 0.000 2.586 293 S HA 0.644 5.114 4.470 -0.001 0.000 0.274 293 S C -0.360 174.108 174.600 -0.221 0.000 1.281 293 S CA -0.350 57.760 58.200 -0.150 0.000 1.035 293 S CB 2.162 65.311 63.200 -0.085 0.000 0.962 293 S HN 0.041 nan 8.310 nan 0.000 0.512 294 V N 1.601 121.354 119.914 -0.269 0.000 2.971 294 V HA 0.527 4.646 4.120 -0.001 0.000 0.309 294 V C -0.453 175.554 176.094 -0.146 0.000 1.130 294 V CA -0.846 61.289 62.300 -0.275 0.000 0.964 294 V CB 2.465 33.974 31.823 -0.524 0.000 1.029 294 V HN 0.862 nan 8.190 nan 0.000 0.427 295 T N 5.037 119.539 114.554 -0.087 0.000 2.786 295 T HA 0.782 5.132 4.350 -0.001 0.000 0.283 295 T C -0.412 174.317 174.700 0.048 0.000 0.992 295 T CA -0.164 61.922 62.100 -0.024 0.000 0.954 295 T CB 0.809 69.638 68.868 -0.065 0.000 0.934 295 T HN 0.670 nan 8.240 nan 0.000 0.440 296 I N 0.648 121.289 120.570 0.119 0.000 3.042 296 I HA 0.738 4.907 4.170 -0.001 0.000 0.310 296 I C -3.082 173.162 176.117 0.211 0.000 1.117 296 I CA -3.629 57.766 61.300 0.159 0.000 1.003 296 I CB 1.898 39.929 38.000 0.051 0.000 1.228 296 I HN 0.240 nan 8.210 nan 0.000 0.443 297 P HA 0.146 nan 4.420 nan 0.000 0.269 297 P C -1.072 176.172 177.300 -0.093 0.000 1.209 297 P CA -0.137 62.853 63.100 -0.183 0.000 0.776 297 P CB 0.351 31.944 31.700 -0.178 0.000 0.876 298 R N 1.876 122.298 120.500 -0.130 0.000 2.698 298 R HA 0.308 4.647 4.340 -0.001 0.000 0.266 298 R C 1.209 177.480 176.300 -0.049 0.000 1.026 298 R CA 0.377 56.437 56.100 -0.068 0.000 1.102 298 R CB -0.748 29.501 30.300 -0.086 0.000 0.978 298 R HN 0.839 nan 8.270 nan 0.000 0.436 299 G N 1.358 110.141 108.800 -0.028 0.000 2.198 299 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 299 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 299 G C 0.467 175.360 174.900 -0.012 0.000 1.025 299 G CA 0.089 45.177 45.100 -0.019 0.000 0.769 299 G HN 0.593 nan 8.290 nan 0.000 0.507 300 Q N -1.102 118.693 119.800 -0.008 0.000 2.219 300 Q HA 0.283 4.622 4.340 -0.001 0.000 0.209 300 Q C 2.351 178.356 176.000 0.007 0.000 0.854 300 Q CA 0.035 55.839 55.803 0.002 0.000 0.960 300 Q CB 0.261 29.002 28.738 0.005 0.000 1.116 300 Q HN 0.565 nan 8.270 nan 0.000 0.500 301 L N 2.488 123.712 121.223 0.003 0.000 1.990 301 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 301 L C 2.184 179.062 176.870 0.014 0.000 1.072 301 L CA 2.143 56.985 54.840 0.003 0.000 0.755 301 L CB -0.482 41.576 42.059 -0.001 0.000 0.889 301 L HN 0.154 nan 8.230 nan 0.000 0.432 302 K N -0.923 119.486 120.400 0.015 0.000 2.442 302 K HA -0.189 4.130 4.320 -0.001 0.000 0.199 302 K C 1.078 177.695 176.600 0.028 0.000 1.044 302 K CA 2.088 58.388 56.287 0.021 0.000 0.941 302 K CB -0.867 31.644 32.500 0.017 0.000 0.759 302 K HN 0.633 nan 8.250 nan 0.000 0.472 303 N N 0.296 119.012 118.700 0.028 0.000 2.236 303 N HA 0.067 4.806 4.740 -0.001 0.000 0.196 303 N C -0.571 174.967 175.510 0.047 0.000 1.114 303 N CA -0.460 52.611 53.050 0.034 0.000 0.859 303 N CB 0.328 38.831 38.487 0.028 0.000 0.982 303 N HN 0.013 nan 8.380 nan 0.000 0.493 304 L N 2.331 123.583 121.223 0.048 0.000 2.292 304 L HA 0.287 4.626 4.340 -0.001 0.000 0.284 304 L C -0.656 176.274 176.870 0.100 0.000 1.065 304 L CA -0.173 54.708 54.840 0.068 0.000 0.806 304 L CB 0.473 42.552 42.059 0.034 0.000 1.175 304 L HN -0.053 nan 8.230 nan 0.000 0.431 305 K N 4.813 125.296 120.400 0.137 0.000 2.422 305 K HA 0.828 5.147 4.320 -0.001 0.000 0.251 305 K C -1.348 175.384 176.600 0.221 0.000 0.933 305 K CA -0.876 55.509 56.287 0.163 0.000 0.798 305 K CB 1.816 34.389 32.500 0.122 0.000 1.238 305 K HN 0.563 nan 8.250 nan 0.000 0.428 306 A N 1.508 124.476 122.820 0.247 0.000 2.305 306 A HA 0.671 4.990 4.320 -0.001 0.000 0.322 306 A C -0.596 177.126 177.584 0.229 0.000 1.187 306 A CA -0.465 51.667 52.037 0.158 0.000 0.825 306 A CB 1.067 20.099 19.000 0.054 0.000 1.164 306 A HN 0.641 nan 8.150 nan 0.000 0.498 307 S N -0.589 115.178 115.700 0.112 0.000 2.697 307 S HA 0.846 5.316 4.470 -0.001 0.000 0.289 307 S C -1.487 173.268 174.600 0.258 0.000 1.149 307 S CA -0.350 57.998 58.200 0.247 0.000 0.850 307 S CB 1.461 64.714 63.200 0.087 0.000 1.151 307 S HN 1.024 nan 8.310 nan 0.000 0.491 308 Y N -0.960 119.406 120.300 0.110 0.000 2.588 308 Y HA 0.817 5.367 4.550 -0.001 0.000 0.343 308 Y C -0.645 175.273 175.900 0.031 0.000 1.065 308 Y CA -0.995 57.154 58.100 0.082 0.000 1.038 308 Y CB 0.814 39.398 38.460 0.208 0.000 1.297 308 Y HN 0.639 nan 8.280 nan 0.000 0.467 309 T N 0.654 115.204 114.554 -0.008 0.000 2.906 309 T HA 0.750 5.099 4.350 -0.001 0.000 0.295 309 T C -1.151 173.598 174.700 0.081 0.000 1.061 309 T CA -0.892 61.156 62.100 -0.087 0.000 1.000 309 T CB 1.620 70.447 68.868 -0.070 0.000 1.103 309 T HN 0.823 nan 8.240 nan 0.000 0.486 310 L N 2.356 123.615 121.223 0.060 0.000 2.343 310 L HA 0.418 4.758 4.340 -0.001 0.000 0.275 310 L C 2.166 179.063 176.870 0.046 0.000 1.056 310 L CA -0.751 54.146 54.840 0.094 0.000 0.804 310 L CB 1.746 43.869 42.059 0.106 0.000 1.203 310 L HN 1.117 nan 8.230 nan 0.000 0.440 311 T N -0.671 113.910 114.554 0.045 0.000 2.639 311 T HA -0.074 4.275 4.350 -0.001 0.000 0.261 311 T C 0.437 175.150 174.700 0.021 0.000 1.053 311 T CA 0.526 62.642 62.100 0.026 0.000 1.158 311 T CB -0.313 68.570 68.868 0.025 0.000 0.863 311 T HN 0.644 nan 8.240 nan 0.000 0.413 312 E N 2.093 122.309 120.200 0.027 0.000 2.191 312 E HA 0.402 4.751 4.350 -0.001 0.000 0.274 312 E C -2.332 174.289 176.600 0.034 0.000 0.948 312 E CA -2.614 53.799 56.400 0.021 0.000 0.802 312 E CB 1.606 31.314 29.700 0.014 0.000 1.137 312 E HN 0.076 nan 8.360 nan 0.000 0.397 313 P HA -0.149 nan 4.420 nan 0.000 0.222 313 P C -0.435 176.909 177.300 0.074 0.000 1.147 313 P CA 1.133 64.258 63.100 0.042 0.000 0.790 313 P CB 0.245 31.958 31.700 0.022 0.000 0.780 314 Q N -0.020 119.814 119.800 0.058 0.000 2.339 314 Q HA 0.308 4.648 4.340 -0.001 0.000 0.268 314 Q C -0.900 175.164 176.000 0.107 0.000 1.027 314 Q CA -0.932 54.935 55.803 0.107 0.000 0.759 314 Q CB 1.674 30.371 28.738 -0.069 0.000 1.244 314 Q HN 0.001 nan 8.270 nan 0.000 0.464 315 L N 2.799 124.120 121.223 0.162 0.000 2.416 315 L HA 0.295 4.634 4.340 -0.001 0.000 0.272 315 L C 0.748 177.723 176.870 0.175 0.000 1.161 315 L CA 0.602 55.518 54.840 0.127 0.000 0.845 315 L CB 0.584 42.696 42.059 0.088 0.000 1.119 315 L HN 0.622 nan 8.230 nan 0.000 0.464 316 T N 0.218 114.841 114.554 0.115 0.000 2.876 316 T HA 0.847 5.196 4.350 -0.001 0.000 0.289 316 T C 0.007 174.780 174.700 0.122 0.000 1.014 316 T CA -0.783 61.397 62.100 0.132 0.000 0.986 316 T CB 1.562 70.503 68.868 0.122 0.000 1.021 316 T HN 0.747 nan 8.240 nan 0.000 0.458 317 A N 3.867 126.774 122.820 0.144 0.000 2.521 317 A HA 0.533 4.853 4.320 -0.001 0.000 0.237 317 A C -1.741 175.911 177.584 0.112 0.000 1.087 317 A CA -0.917 51.191 52.037 0.120 0.000 0.777 317 A CB -0.846 18.235 19.000 0.135 0.000 1.035 317 A HN 0.811 nan 8.150 nan 0.000 0.510 318 P HA 0.454 nan 4.420 nan 0.000 0.274 318 P C -1.065 176.265 177.300 0.050 0.000 1.231 318 P CA 0.011 63.147 63.100 0.060 0.000 0.790 318 P CB 0.679 32.407 31.700 0.047 0.000 0.951 319 L N 1.082 122.330 121.223 0.040 0.000 2.354 319 L HA 0.573 4.912 4.340 -0.001 0.000 0.269 319 L C 0.298 177.183 176.870 0.025 0.000 1.005 319 L CA -0.962 53.898 54.840 0.032 0.000 0.819 319 L CB 2.169 44.245 42.059 0.029 0.000 1.311 319 L HN 0.292 nan 8.230 nan 0.000 0.423 320 K N 1.698 122.111 120.400 0.022 0.000 2.259 320 K HA 0.325 4.644 4.320 -0.001 0.000 0.252 320 K C -0.684 175.926 176.600 0.016 0.000 0.936 320 K CA -0.753 55.546 56.287 0.019 0.000 0.810 320 K CB 1.702 34.213 32.500 0.018 0.000 1.143 320 K HN 0.346 nan 8.250 nan 0.000 0.427 321 K N 1.916 122.325 120.400 0.015 0.000 2.472 321 K HA 0.080 4.399 4.320 -0.001 0.000 0.280 321 K C 0.454 177.062 176.600 0.014 0.000 1.028 321 K CA 1.610 57.905 56.287 0.014 0.000 1.045 321 K CB -0.069 32.439 32.500 0.014 0.000 0.902 321 K HN 0.803 nan 8.250 nan 0.000 0.478 322 G N 2.543 111.351 108.800 0.013 0.000 2.213 322 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.226 322 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.226 322 G C -0.019 174.888 174.900 0.012 0.000 0.992 322 G CA 0.176 45.283 45.100 0.012 0.000 0.632 322 G HN 0.668 nan 8.290 nan 0.000 0.511 323 Q N 1.009 120.817 119.800 0.014 0.000 2.311 323 Q HA 0.476 4.815 4.340 -0.001 0.000 0.272 323 Q C 0.552 176.562 176.000 0.016 0.000 1.012 323 Q CA 0.166 55.978 55.803 0.015 0.000 0.891 323 Q CB 1.276 30.025 28.738 0.018 0.000 1.201 323 Q HN 0.953 nan 8.270 nan 0.000 0.391 324 V N 3.849 123.772 119.914 0.016 0.000 2.567 324 V HA 0.387 4.507 4.120 -0.001 0.000 0.289 324 V C -0.230 175.878 176.094 0.024 0.000 1.049 324 V CA -0.106 62.205 62.300 0.018 0.000 0.969 324 V CB 1.680 33.511 31.823 0.012 0.000 0.995 324 V HN 0.772 nan 8.190 nan 0.000 0.471 325 V N 5.048 124.981 119.914 0.032 0.000 3.432 325 V HA 0.687 4.806 4.120 -0.001 0.000 0.290 325 V C 0.703 176.831 176.094 0.057 0.000 1.591 325 V CA 0.657 62.981 62.300 0.041 0.000 1.069 325 V CB -0.074 31.774 31.823 0.042 0.000 0.892 325 V HN 1.447 nan 8.190 nan 0.000 0.436 326 G N 0.511 109.344 108.800 0.055 0.000 2.336 326 G HA2 0.465 4.424 3.960 -0.001 0.000 0.286 326 G HA3 0.465 4.424 3.960 -0.001 0.000 0.286 326 G C -0.798 174.134 174.900 0.052 0.000 1.269 326 G CA 0.363 45.504 45.100 0.069 0.000 0.873 326 G HN 0.292 nan 8.290 nan 0.000 0.494 327 T N -1.213 113.377 114.554 0.060 0.000 2.928 327 T HA 0.672 5.021 4.350 -0.001 0.000 0.296 327 T C -0.384 174.322 174.700 0.010 0.000 1.000 327 T CA -0.500 61.608 62.100 0.014 0.000 0.989 327 T CB 1.434 70.297 68.868 -0.008 0.000 1.005 327 T HN 0.640 nan 8.240 nan 0.000 0.442 328 I N 2.845 123.362 120.570 -0.089 0.000 2.416 328 I HA 0.291 4.460 4.170 -0.001 0.000 0.288 328 I C 0.043 175.933 176.117 -0.379 0.000 1.051 328 I CA -0.258 60.884 61.300 -0.263 0.000 1.375 328 I CB 0.609 38.281 38.000 -0.547 0.000 1.407 328 I HN 0.646 nan 8.210 nan 0.000 0.516 329 D N 6.802 127.012 120.400 -0.316 0.000 2.329 329 D HA 0.336 4.976 4.640 -0.001 0.000 0.232 329 D C -1.066 175.059 176.300 -0.292 0.000 1.088 329 D CA -0.232 53.627 54.000 -0.234 0.000 0.835 329 D CB 0.627 41.378 40.800 -0.082 0.000 1.078 329 D HN 0.159 nan 8.370 nan 0.000 0.495 330 F N 2.644 122.590 119.950 -0.006 0.000 2.371 330 F HA 0.309 4.836 4.527 -0.001 0.000 0.363 330 F C 0.857 176.663 175.800 0.010 0.000 1.122 330 F CA -0.657 57.338 58.000 -0.008 0.000 1.129 330 F CB 1.122 40.107 39.000 -0.025 0.000 1.173 330 F HN 0.062 nan 8.300 nan 0.000 0.489 331 Q N 3.300 123.223 119.800 0.204 0.000 2.316 331 Q HA 0.462 4.802 4.340 -0.001 0.000 0.264 331 Q C -1.323 174.743 176.000 0.109 0.000 0.987 331 Q CA -1.145 54.733 55.803 0.124 0.000 0.852 331 Q CB 2.673 31.461 28.738 0.084 0.000 1.287 331 Q HN 0.495 nan 8.270 nan 0.000 0.448 332 L N 4.385 125.659 121.223 0.085 0.000 2.276 332 L HA 0.327 4.666 4.340 -0.001 0.000 0.286 332 L C -0.636 176.266 176.870 0.053 0.000 1.024 332 L CA 0.162 55.042 54.840 0.066 0.000 0.826 332 L CB 0.581 42.676 42.059 0.061 0.000 1.211 332 L HN 0.649 nan 8.230 nan 0.000 0.422 333 N N 4.519 123.248 118.700 0.048 0.000 2.725 333 N HA -0.227 4.513 4.740 -0.001 0.000 0.251 333 N C 0.971 176.503 175.510 0.038 0.000 1.031 333 N CA 1.151 54.225 53.050 0.039 0.000 0.720 333 N CB -1.011 37.496 38.487 0.033 0.000 0.930 333 N HN 1.122 nan 8.380 nan 0.000 0.543 334 G N -1.111 107.715 108.800 0.043 0.000 2.195 334 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.246 334 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.246 334 G C -0.025 174.897 174.900 0.037 0.000 0.984 334 G CA 0.726 45.848 45.100 0.036 0.000 0.633 334 G HN 0.602 nan 8.290 nan 0.000 0.525 335 K N 0.981 121.407 120.400 0.043 0.000 2.376 335 K HA 0.577 4.897 4.320 -0.001 0.000 0.257 335 K C 0.086 176.718 176.600 0.054 0.000 0.939 335 K CA -0.068 56.244 56.287 0.042 0.000 0.809 335 K CB 1.415 33.938 32.500 0.038 0.000 1.121 335 K HN 0.191 nan 8.250 nan 0.000 0.425 336 S N 4.015 119.744 115.700 0.049 0.000 2.516 336 S HA 0.117 4.587 4.470 -0.001 0.000 0.282 336 S C 0.847 175.488 174.600 0.068 0.000 1.286 336 S CA -0.381 57.854 58.200 0.059 0.000 1.066 336 S CB 0.005 63.228 63.200 0.040 0.000 0.884 336 S HN 0.610 nan 8.310 nan 0.000 0.491 337 I N 1.223 121.849 120.570 0.094 0.000 4.240 337 I HA 0.612 4.781 4.170 -0.001 0.000 0.331 337 I C 0.009 176.181 176.117 0.093 0.000 1.381 337 I CA -0.333 61.019 61.300 0.085 0.000 1.136 337 I CB 0.175 38.225 38.000 0.084 0.000 1.137 337 I HN 0.590 nan 8.210 nan 0.000 0.411 338 E N 1.044 121.325 120.200 0.134 0.000 2.431 338 E HA 0.337 4.686 4.350 -0.001 0.000 0.287 338 E C -1.728 174.972 176.600 0.168 0.000 1.032 338 E CA -0.513 55.978 56.400 0.153 0.000 0.839 338 E CB 1.690 31.500 29.700 0.183 0.000 1.218 338 E HN 0.282 nan 8.360 nan 0.000 0.424 339 Q N 2.816 122.672 119.800 0.094 0.000 2.304 339 Q HA 0.494 4.834 4.340 -0.001 0.000 0.270 339 Q C -1.344 174.666 176.000 0.017 0.000 1.035 339 Q CA -0.752 55.064 55.803 0.022 0.000 0.781 339 Q CB 1.347 30.086 28.738 0.002 0.000 1.261 339 Q HN 0.314 nan 8.270 nan 0.000 0.444 340 R N 2.814 123.294 120.500 -0.033 0.000 2.837 340 R HA 0.553 4.892 4.340 -0.001 0.000 0.271 340 R C -2.746 173.528 176.300 -0.044 0.000 0.993 340 R CA -2.395 53.697 56.100 -0.014 0.000 0.931 340 R CB 1.158 31.488 30.300 0.050 0.000 1.206 340 R HN 0.483 nan 8.270 nan 0.000 0.474 341 P HA 0.060 nan 4.420 nan 0.000 0.267 341 P C -0.368 176.924 177.300 -0.014 0.000 1.205 341 P CA -0.452 62.640 63.100 -0.012 0.000 0.765 341 P CB 0.386 32.083 31.700 -0.005 0.000 0.828 342 L N 6.071 127.298 121.223 0.006 0.000 2.325 342 L HA 0.307 4.646 4.340 -0.001 0.000 0.284 342 L C -0.088 176.798 176.870 0.026 0.000 1.089 342 L CA -0.022 54.835 54.840 0.028 0.000 0.836 342 L CB -0.827 41.280 42.059 0.080 0.000 1.184 342 L HN 0.269 nan 8.230 nan 0.000 0.444 343 I N 2.587 123.168 120.570 0.020 0.000 2.797 343 I HA 0.554 4.723 4.170 -0.001 0.000 0.307 343 I C -0.426 175.701 176.117 0.016 0.000 1.033 343 I CA -1.255 60.055 61.300 0.017 0.000 1.071 343 I CB 1.779 39.786 38.000 0.012 0.000 1.255 343 I HN 0.115 nan 8.210 nan 0.000 0.445 344 V N 5.406 125.328 119.914 0.014 0.000 2.529 344 V HA 0.018 4.137 4.120 -0.001 0.000 0.292 344 V C 1.140 177.241 176.094 0.011 0.000 1.028 344 V CA 0.054 62.360 62.300 0.011 0.000 1.074 344 V CB 0.897 32.728 31.823 0.013 0.000 0.958 344 V HN 0.750 nan 8.190 nan 0.000 0.481 345 M N 3.721 123.326 119.600 0.008 0.000 2.428 345 M HA 0.257 4.736 4.480 -0.001 0.000 0.239 345 M C 0.571 176.876 176.300 0.009 0.000 1.121 345 M CA 0.492 55.798 55.300 0.011 0.000 1.019 345 M CB -0.524 32.083 32.600 0.012 0.000 1.485 345 M HN 0.924 nan 8.290 nan 0.000 0.484 346 E N -0.285 119.918 120.200 0.006 0.000 2.390 346 E HA 0.356 4.705 4.350 -0.001 0.000 0.280 346 E C -1.225 175.379 176.600 0.008 0.000 0.992 346 E CA -0.849 55.555 56.400 0.006 0.000 0.790 346 E CB 0.816 30.517 29.700 0.002 0.000 1.248 346 E HN -0.116 nan 8.360 nan 0.000 0.447 347 N N 0.799 119.504 118.700 0.010 0.000 2.492 347 N HA 0.220 4.959 4.740 -0.001 0.000 0.262 347 N C -0.642 174.875 175.510 0.012 0.000 1.202 347 N CA -0.189 52.869 53.050 0.013 0.000 0.926 347 N CB 1.545 40.040 38.487 0.013 0.000 1.078 347 N HN 0.461 nan 8.380 nan 0.000 0.454 348 V N 0.113 120.037 119.914 0.017 0.000 2.444 348 V HA 0.468 4.587 4.120 -0.001 0.000 0.294 348 V C -0.134 175.979 176.094 0.031 0.000 1.022 348 V CA -0.806 61.506 62.300 0.020 0.000 0.850 348 V CB 1.198 33.031 31.823 0.017 0.000 0.992 348 V HN 0.438 nan 8.190 nan 0.000 0.426 349 E N 3.386 123.604 120.200 0.030 0.000 2.392 349 E HA 0.307 4.657 4.350 -0.001 0.000 0.259 349 E C 0.013 176.644 176.600 0.053 0.000 1.108 349 E CA -0.155 56.267 56.400 0.036 0.000 0.916 349 E CB 0.443 30.160 29.700 0.029 0.000 0.989 349 E HN 0.846 nan 8.360 nan 0.000 0.432 350 E N 0.459 120.694 120.200 0.058 0.000 2.502 350 E HA 0.114 4.463 4.350 -0.001 0.000 0.261 350 E C 0.346 176.987 176.600 0.068 0.000 0.974 350 E CA 0.141 56.587 56.400 0.076 0.000 0.936 350 E CB 0.346 30.083 29.700 0.060 0.000 0.926 350 E HN 0.540 nan 8.360 nan 0.000 0.459 351 G N 1.691 110.546 108.800 0.093 0.000 2.630 351 G HA2 0.420 4.379 3.960 -0.001 0.000 0.236 351 G HA3 0.420 4.379 3.960 -0.001 0.000 0.236 351 G C 0.208 175.136 174.900 0.047 0.000 1.248 351 G CA 0.215 45.360 45.100 0.075 0.000 0.844 351 G HN 0.674 nan 8.290 nan 0.000 0.588 352 G N 0.000 108.820 108.800 0.034 0.000 5.446 352 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 352 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 352 G CA 0.000 45.121 45.100 0.035 0.000 0.502 352 G HN 0.000 nan 8.290 nan 0.000 0.925