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 3lg2_1_D DATA FIRST_RESID 3 DATA SEQUENCE SLTPRCIIVR HGQTEWSKSG QYTGLTDLPL TPYGEGQXLR TGESVFRNNQ DATA SEQUENCE FLNPDNITYI FTSPRLRARQ TVDLVLKPLS DEQRAKIRVV VDDDLREWEY DATA SEQUENCE GDYEGXLTRE IIELRKSRGL DKERPWNIWR DGCENGETTQ QIGLRLSRAI DATA SEQUENCE ARIQNLHRKH QSEGRASDIX VFAHGHALRY FAAIWFGLGV QKKCETIEEI DATA SEQUENCE QNVKSYDDDT VPYVKLESYR HLVDNPCFLL DAGGIGVLSY AHHNIDEPAL DATA SEQUENCE ELAGPFVSPP EEESQHGDV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.619 174.600 0.032 0.000 1.055 3 S CA 0.000 58.204 58.200 0.007 0.000 1.107 3 S CB 0.000 63.206 63.200 0.010 0.000 0.593 4 L N 3.124 124.379 121.223 0.053 0.000 2.417 4 L HA 0.375 4.715 4.340 -0.001 0.000 0.268 4 L C 0.704 177.641 176.870 0.112 0.000 1.158 4 L CA -0.425 54.464 54.840 0.082 0.000 0.819 4 L CB 0.851 42.943 42.059 0.055 0.000 1.112 4 L HN 0.671 nan 8.230 nan 0.000 0.458 5 T N 2.812 117.459 114.554 0.155 0.000 2.853 5 T HA 0.174 4.523 4.350 -0.001 0.000 0.298 5 T C -2.213 172.535 174.700 0.079 0.000 0.978 5 T CA -0.874 61.320 62.100 0.157 0.000 1.152 5 T CB 0.453 69.398 68.868 0.129 0.000 0.914 5 T HN 0.333 nan 8.240 nan 0.000 0.539 6 P HA 0.341 nan 4.420 nan 0.000 0.269 6 P C -0.178 177.054 177.300 -0.112 0.000 1.215 6 P CA -0.387 62.630 63.100 -0.138 0.000 0.780 6 P CB 0.639 32.050 31.700 -0.480 0.000 0.898 7 R N 0.665 121.095 120.500 -0.118 0.000 2.725 7 R HA 0.628 4.968 4.340 -0.001 0.000 0.277 7 R C -1.332 175.065 176.300 0.162 0.000 0.987 7 R CA -0.719 55.362 56.100 -0.031 0.000 0.901 7 R CB 1.831 32.080 30.300 -0.085 0.000 1.207 7 R HN 0.477 nan 8.270 nan 0.000 0.463 8 C N 4.549 123.855 119.300 0.009 0.000 2.301 8 C HA 0.586 5.045 4.460 -0.001 0.000 0.323 8 C C -0.339 174.497 174.990 -0.257 0.000 1.265 8 C CA -0.524 58.457 59.018 -0.061 0.000 1.503 8 C CB -0.639 26.961 27.740 -0.234 0.000 2.195 8 C HN 0.754 nan 8.230 nan 0.000 0.477 9 I N 8.348 128.811 120.570 -0.179 0.000 2.312 9 I HA 0.374 4.543 4.170 -0.001 0.000 0.290 9 I C 0.346 176.282 176.117 -0.301 0.000 1.008 9 I CA -0.165 61.008 61.300 -0.211 0.000 1.226 9 I CB 0.802 38.712 38.000 -0.150 0.000 1.371 9 I HN 0.635 nan 8.210 nan 0.000 0.468 10 I N 5.067 125.425 120.570 -0.353 0.000 2.412 10 I HA 0.744 4.914 4.170 -0.001 0.000 0.296 10 I C -0.957 174.920 176.117 -0.401 0.000 0.987 10 I CA -0.739 60.300 61.300 -0.434 0.000 1.180 10 I CB 1.906 39.612 38.000 -0.490 0.000 1.340 10 I HN 0.155 nan 8.210 nan 0.000 0.455 11 V N 5.607 125.237 119.914 -0.475 0.000 2.623 11 V HA 0.452 4.571 4.120 -0.001 0.000 0.304 11 V C 0.006 175.927 176.094 -0.288 0.000 1.054 11 V CA -0.645 61.400 62.300 -0.426 0.000 0.882 11 V CB 1.860 33.262 31.823 -0.702 0.000 1.002 11 V HN 0.844 nan 8.190 nan 0.000 0.424 12 R N 2.431 122.808 120.500 -0.206 0.000 2.490 12 R HA 0.359 4.699 4.340 -0.001 0.000 0.278 12 R C 0.197 176.408 176.300 -0.148 0.000 1.069 12 R CA -0.533 55.447 56.100 -0.201 0.000 1.080 12 R CB 0.627 30.785 30.300 -0.236 0.000 1.030 12 R HN 1.004 nan 8.270 nan 0.000 0.491 13 H N 0.974 120.032 119.070 -0.020 0.000 2.983 13 H HA 0.162 4.717 4.556 -0.001 0.000 0.361 13 H C 0.640 175.998 175.328 0.051 0.000 1.145 13 H CA 0.029 56.097 56.048 0.033 0.000 1.404 13 H CB 0.173 29.936 29.762 0.001 0.000 1.356 13 H HN 0.750 nan 8.280 nan 0.000 0.612 14 G N 0.537 109.466 108.800 0.215 0.000 2.750 14 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.250 14 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.250 14 G C -0.455 174.613 174.900 0.279 0.000 1.230 14 G CA -0.654 44.547 45.100 0.168 0.000 0.883 14 G HN 0.923 nan 8.290 nan 0.000 0.573 15 Q N -0.520 119.412 119.800 0.219 0.000 2.311 15 Q HA 0.263 4.602 4.340 -0.001 0.000 0.272 15 Q C 0.520 176.659 176.000 0.231 0.000 1.012 15 Q CA 0.240 56.188 55.803 0.241 0.000 0.891 15 Q CB 0.337 29.248 28.738 0.288 0.000 1.201 15 Q HN 0.651 nan 8.270 nan 0.000 0.391 16 T N -0.364 114.330 114.554 0.234 0.000 2.949 16 T HA 0.225 4.574 4.350 -0.001 0.000 0.287 16 T C 0.781 175.581 174.700 0.167 0.000 1.034 16 T CA -0.687 61.508 62.100 0.157 0.000 1.018 16 T CB 1.401 70.334 68.868 0.109 0.000 1.135 16 T HN 0.711 nan 8.240 nan 0.000 0.532 17 E N -0.090 120.194 120.200 0.141 0.000 2.038 17 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 17 E C 1.269 178.062 176.600 0.322 0.000 1.000 17 E CA 1.872 58.389 56.400 0.195 0.000 0.803 17 E CB -0.136 29.677 29.700 0.189 0.000 0.750 17 E HN 0.747 nan 8.360 nan 0.000 0.448 18 W N 0.526 121.869 121.300 0.072 0.000 2.388 18 W HA -0.092 4.567 4.660 -0.001 0.000 0.294 18 W C 2.864 179.424 176.519 0.068 0.000 1.212 18 W CA 1.413 58.800 57.345 0.070 0.000 1.271 18 W CB -1.336 28.175 29.460 0.085 0.000 1.126 18 W HN 0.222 nan 8.180 nan 0.000 0.535 19 S N 0.490 116.394 115.700 0.340 0.000 2.368 19 S HA -0.263 4.207 4.470 -0.001 0.000 0.225 19 S C 1.945 176.626 174.600 0.135 0.000 1.030 19 S CA 1.665 60.003 58.200 0.230 0.000 0.999 19 S CB -0.608 62.757 63.200 0.275 0.000 0.844 19 S HN 0.353 nan 8.310 nan 0.000 0.459 20 K N 1.190 121.669 120.400 0.131 0.000 2.209 20 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 20 K C 1.870 178.496 176.600 0.043 0.000 1.048 20 K CA 1.595 57.922 56.287 0.067 0.000 0.940 20 K CB -0.318 32.215 32.500 0.054 0.000 0.729 20 K HN 0.632 nan 8.250 nan 0.000 0.451 21 S N -1.667 114.072 115.700 0.065 0.000 2.540 21 S HA 0.224 4.694 4.470 -0.001 0.000 0.218 21 S C 1.115 175.718 174.600 0.005 0.000 0.977 21 S CA 0.171 58.388 58.200 0.028 0.000 0.918 21 S CB 0.704 63.923 63.200 0.031 0.000 0.806 21 S HN 0.505 nan 8.310 nan 0.000 0.496 22 G N 0.820 109.627 108.800 0.011 0.000 2.157 22 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.239 22 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.239 22 G C -0.213 174.667 174.900 -0.033 0.000 0.982 22 G CA -0.090 44.997 45.100 -0.022 0.000 0.650 22 G HN 0.597 nan 8.290 nan 0.000 0.527 23 Q N -0.688 119.104 119.800 -0.014 0.000 2.306 23 Q HA 0.524 4.864 4.340 -0.001 0.000 0.241 23 Q C -0.563 175.464 176.000 0.045 0.000 0.948 23 Q CA -0.681 55.103 55.803 -0.032 0.000 0.886 23 Q CB 0.847 29.393 28.738 -0.320 0.000 1.227 23 Q HN 0.316 nan 8.270 nan 0.000 0.457 24 Y N 1.076 121.277 120.300 -0.164 0.000 2.486 24 Y HA 0.102 4.651 4.550 -0.001 0.000 0.348 24 Y C 0.157 176.163 175.900 0.177 0.000 1.000 24 Y CA -0.189 57.739 58.100 -0.287 0.000 1.253 24 Y CB 0.519 38.476 38.460 -0.838 0.000 1.140 24 Y HN 0.369 nan 8.280 nan 0.000 0.526 25 T N 3.049 117.935 114.554 0.553 0.000 2.781 25 T HA 0.477 4.826 4.350 -0.001 0.000 0.305 25 T C 0.875 175.984 174.700 0.681 0.000 1.001 25 T CA -0.452 62.066 62.100 0.696 0.000 0.950 25 T CB 1.147 70.298 68.868 0.472 0.000 0.955 25 T HN 0.882 nan 8.240 nan 0.000 0.471 26 G N 1.580 110.760 108.800 0.633 0.000 2.754 26 G HA2 0.282 4.241 3.960 -0.001 0.000 0.210 26 G HA3 0.282 4.241 3.960 -0.001 0.000 0.210 26 G C 0.982 175.930 174.900 0.080 0.000 2.092 26 G CA -0.579 44.681 45.100 0.267 0.000 0.766 26 G HN 0.604 nan 8.290 nan 0.000 0.745 27 L N 1.456 122.724 121.223 0.074 0.000 2.465 27 L HA 0.108 4.448 4.340 -0.001 0.000 0.224 27 L C 1.010 177.890 176.870 0.017 0.000 1.145 27 L CA 0.246 55.103 54.840 0.028 0.000 0.834 27 L CB -0.629 41.448 42.059 0.029 0.000 0.944 27 L HN 0.102 nan 8.230 nan 0.000 0.451 28 T N 0.243 114.814 114.554 0.029 0.000 2.871 28 T HA -0.087 4.262 4.350 -0.001 0.000 0.296 28 T C 0.428 175.035 174.700 -0.156 0.000 0.998 28 T CA 0.131 62.170 62.100 -0.102 0.000 1.162 28 T CB 0.456 69.131 68.868 -0.321 0.000 0.947 28 T HN 0.012 nan 8.240 nan 0.000 0.536 29 D N 3.721 124.040 120.400 -0.135 0.000 3.085 29 D HA 0.186 4.825 4.640 -0.001 0.000 0.243 29 D C 0.252 176.458 176.300 -0.155 0.000 1.232 29 D CA -0.254 53.679 54.000 -0.112 0.000 0.913 29 D CB -0.557 40.206 40.800 -0.062 0.000 1.108 29 D HN 0.455 nan 8.370 nan 0.000 0.468 30 L N 1.560 122.638 121.223 -0.240 0.000 2.483 30 L HA 0.251 4.591 4.340 -0.001 0.000 0.276 30 L C -1.640 175.144 176.870 -0.144 0.000 1.213 30 L CA -1.307 53.388 54.840 -0.243 0.000 0.843 30 L CB 0.055 41.898 42.059 -0.360 0.000 1.107 30 L HN 0.107 nan 8.230 nan 0.000 0.487 31 P HA 0.217 nan 4.420 nan 0.000 0.278 31 P C -0.681 176.605 177.300 -0.024 0.000 1.258 31 P CA -0.684 62.384 63.100 -0.054 0.000 0.811 31 P CB 0.967 32.647 31.700 -0.034 0.000 1.063 32 L N 0.981 122.206 121.223 0.005 0.000 2.485 32 L HA 0.091 4.431 4.340 -0.001 0.000 0.275 32 L C 1.621 178.525 176.870 0.057 0.000 1.207 32 L CA 0.114 54.985 54.840 0.052 0.000 0.855 32 L CB -0.233 41.861 42.059 0.059 0.000 1.114 32 L HN 0.513 nan 8.230 nan 0.000 0.485 33 T N -0.359 114.251 114.554 0.094 0.000 2.813 33 T HA 0.163 4.512 4.350 -0.001 0.000 0.297 33 T C -1.795 172.966 174.700 0.100 0.000 1.036 33 T CA -1.554 60.606 62.100 0.101 0.000 1.044 33 T CB 0.947 69.900 68.868 0.141 0.000 0.993 33 T HN 0.371 nan 8.240 nan 0.000 0.535 34 P HA -0.130 nan 4.420 nan 0.000 0.215 34 P C 1.268 178.623 177.300 0.091 0.000 1.157 34 P CA 1.086 64.232 63.100 0.076 0.000 0.874 34 P CB -0.261 31.484 31.700 0.075 0.000 0.790 35 Y N 0.802 121.120 120.300 0.031 0.000 2.151 35 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 35 Y C 2.449 178.370 175.900 0.035 0.000 1.166 35 Y CA 2.216 60.334 58.100 0.030 0.000 1.163 35 Y CB -1.137 37.341 38.460 0.031 0.000 0.974 35 Y HN -0.104 nan 8.280 nan 0.000 0.511 36 G N -0.351 108.534 108.800 0.142 0.000 2.442 36 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 36 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 36 G C 1.443 176.332 174.900 -0.019 0.000 1.141 36 G CA 1.064 46.211 45.100 0.078 0.000 0.763 36 G HN 0.546 nan 8.290 nan 0.000 0.554 37 E N 0.185 120.376 120.200 -0.015 0.000 2.028 37 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 37 E C 2.835 179.397 176.600 -0.064 0.000 0.988 37 E CA 0.705 57.093 56.400 -0.021 0.000 0.799 37 E CB -0.464 29.232 29.700 -0.007 0.000 0.755 37 E HN 0.371 nan 8.360 nan 0.000 0.447 38 G N 1.671 110.403 108.800 -0.114 0.000 2.450 38 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 38 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 38 G C 1.010 175.798 174.900 -0.187 0.000 1.130 38 G CA 0.331 45.346 45.100 -0.142 0.000 0.760 38 G HN 0.193 nan 8.290 nan 0.000 0.557 42 R N 0.091 120.580 120.500 -0.018 0.000 2.092 42 R HA -0.034 4.305 4.340 -0.001 0.000 0.231 42 R C 1.749 178.040 176.300 -0.015 0.000 1.119 42 R CA 1.886 57.974 56.100 -0.020 0.000 0.970 42 R CB -0.362 29.909 30.300 -0.048 0.000 0.864 42 R HN 0.297 nan 8.270 nan 0.000 0.440 43 T N 0.060 114.603 114.554 -0.018 0.000 2.708 43 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 43 T C 1.945 176.639 174.700 -0.010 0.000 1.037 43 T CA 1.569 63.653 62.100 -0.026 0.000 1.146 43 T CB -0.529 68.328 68.868 -0.019 0.000 0.865 43 T HN 0.522 nan 8.240 nan 0.000 0.435 44 G N 0.918 109.752 108.800 0.057 0.000 2.418 44 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 44 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 44 G C 1.460 176.457 174.900 0.161 0.000 1.158 44 G CA 0.781 45.963 45.100 0.137 0.000 0.771 44 G HN 0.493 nan 8.290 nan 0.000 0.545 45 E N 0.086 120.360 120.200 0.124 0.000 2.085 45 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 45 E C 2.707 179.354 176.600 0.078 0.000 0.994 45 E CA 1.291 57.763 56.400 0.119 0.000 0.801 45 E CB -0.093 29.648 29.700 0.068 0.000 0.743 45 E HN 0.437 nan 8.360 nan 0.000 0.453 46 S N -0.102 115.607 115.700 0.015 0.000 2.414 46 S HA -0.093 4.376 4.470 -0.001 0.000 0.227 46 S C 2.096 176.670 174.600 -0.043 0.000 1.022 46 S CA 0.979 59.168 58.200 -0.019 0.000 0.958 46 S CB -0.013 63.156 63.200 -0.053 0.000 0.797 46 S HN 0.251 nan 8.310 nan 0.000 0.493 47 V N -1.504 118.341 119.914 -0.115 0.000 2.871 47 V HA 0.263 4.382 4.120 -0.001 0.000 0.256 47 V C 1.537 177.480 176.094 -0.252 0.000 1.082 47 V CA 1.076 63.283 62.300 -0.155 0.000 1.105 47 V CB -1.038 30.650 31.823 -0.226 0.000 0.713 47 V HN 0.444 nan 8.190 nan 0.000 0.473 48 F N 0.304 120.331 119.950 0.129 0.000 2.721 48 F HA 0.464 4.991 4.527 -0.001 0.000 0.301 48 F C 1.414 177.262 175.800 0.081 0.000 1.096 48 F CA -1.057 57.000 58.000 0.096 0.000 1.308 48 F CB -0.271 38.767 39.000 0.064 0.000 1.086 48 F HN -0.008 nan 8.300 nan 0.000 0.587 49 R N 2.051 122.668 120.500 0.195 0.000 2.501 49 R HA -0.147 4.192 4.340 -0.001 0.000 0.319 49 R C 0.514 176.898 176.300 0.140 0.000 0.913 49 R CA 0.509 56.693 56.100 0.140 0.000 1.104 49 R CB -0.291 30.065 30.300 0.094 0.000 0.901 49 R HN 0.204 nan 8.270 nan 0.000 0.407 50 N N 3.105 121.875 118.700 0.115 0.000 2.690 50 N HA -0.291 4.448 4.740 -0.001 0.000 0.249 50 N C -0.621 174.949 175.510 0.100 0.000 1.125 50 N CA 1.604 54.709 53.050 0.091 0.000 0.794 50 N CB -0.906 37.624 38.487 0.071 0.000 1.152 50 N HN 0.804 nan 8.380 nan 0.000 0.571 51 N N -1.520 117.264 118.700 0.141 0.000 2.753 51 N HA -0.245 4.495 4.740 -0.001 0.000 0.251 51 N C 1.228 176.812 175.510 0.124 0.000 1.097 51 N CA 1.526 54.656 53.050 0.134 0.000 0.786 51 N CB -1.182 37.357 38.487 0.088 0.000 1.137 51 N HN 0.805 nan 8.380 nan 0.000 0.566 52 Q N -0.924 118.973 119.800 0.163 0.000 2.096 52 Q HA -0.035 4.304 4.340 -0.001 0.000 0.197 52 Q C 1.764 177.936 176.000 0.286 0.000 0.964 52 Q CA 0.914 56.846 55.803 0.216 0.000 0.838 52 Q CB -0.468 28.446 28.738 0.293 0.000 0.906 52 Q HN 0.401 nan 8.270 nan 0.000 0.444 53 F N 1.067 121.077 119.950 0.100 0.000 2.179 53 F HA 0.328 4.855 4.527 -0.001 0.000 0.292 53 F C 0.546 176.356 175.800 0.016 0.000 1.089 53 F CA 0.423 58.442 58.000 0.031 0.000 1.295 53 F CB 0.501 39.471 39.000 -0.051 0.000 1.041 53 F HN -0.023 nan 8.300 nan 0.000 0.487 54 L N 1.554 122.691 121.223 -0.144 0.000 2.476 54 L HA 0.319 4.658 4.340 -0.001 0.000 0.269 54 L C -1.382 175.555 176.870 0.112 0.000 0.965 54 L CA -0.733 53.985 54.840 -0.204 0.000 0.845 54 L CB 1.271 43.134 42.059 -0.327 0.000 1.259 54 L HN -0.029 nan 8.230 nan 0.000 0.403 55 N N 5.622 124.368 118.700 0.076 0.000 2.444 55 N HA 0.373 5.112 4.740 -0.001 0.000 0.262 55 N C -2.121 173.447 175.510 0.095 0.000 0.974 55 N CA -2.060 51.053 53.050 0.105 0.000 0.933 55 N CB 2.203 40.721 38.487 0.051 0.000 1.137 55 N HN 0.242 nan 8.380 nan 0.000 0.498 56 P HA -0.111 nan 4.420 nan 0.000 0.217 56 P C 0.309 177.602 177.300 -0.012 0.000 1.148 56 P CA 1.112 64.208 63.100 -0.006 0.000 0.828 56 P CB 0.367 31.978 31.700 -0.148 0.000 0.783 57 D N -1.180 119.214 120.400 -0.011 0.000 2.221 57 D HA -0.142 4.497 4.640 -0.001 0.000 0.204 57 D C 1.291 177.586 176.300 -0.007 0.000 0.982 57 D CA 1.003 54.993 54.000 -0.016 0.000 0.857 57 D CB -0.751 40.041 40.800 -0.013 0.000 0.934 57 D HN 0.239 nan 8.370 nan 0.000 0.475 58 N N 0.089 118.796 118.700 0.012 0.000 2.353 58 N HA 0.079 4.818 4.740 -0.001 0.000 0.185 58 N C 0.484 176.020 175.510 0.043 0.000 1.098 58 N CA -0.010 53.053 53.050 0.021 0.000 0.872 58 N CB 0.900 39.400 38.487 0.021 0.000 0.970 58 N HN 0.273 nan 8.380 nan 0.000 0.467 59 I N 1.456 122.054 120.570 0.046 0.000 2.416 59 I HA -0.005 4.164 4.170 -0.001 0.000 0.288 59 I C 1.659 177.801 176.117 0.042 0.000 1.051 59 I CA 0.024 61.370 61.300 0.077 0.000 1.375 59 I CB 1.262 39.313 38.000 0.085 0.000 1.407 59 I HN 0.076 nan 8.210 nan 0.000 0.516 60 T N 3.107 117.728 114.554 0.112 0.000 3.053 60 T HA 0.112 4.462 4.350 -0.001 0.000 0.236 60 T C 0.218 174.884 174.700 -0.057 0.000 0.996 60 T CA 0.336 62.474 62.100 0.063 0.000 1.185 60 T CB 0.018 69.033 68.868 0.244 0.000 0.892 60 T HN 0.320 nan 8.240 nan 0.000 0.432 61 Y N 0.118 120.498 120.300 0.134 0.000 2.485 61 Y HA 0.714 5.263 4.550 -0.001 0.000 0.345 61 Y C -0.527 175.410 175.900 0.062 0.000 0.998 61 Y CA -1.692 56.430 58.100 0.037 0.000 1.059 61 Y CB 1.874 40.367 38.460 0.055 0.000 1.234 61 Y HN 0.156 nan 8.280 nan 0.000 0.461 62 I N 3.560 124.174 120.570 0.073 0.000 2.439 62 I HA 0.307 4.476 4.170 -0.001 0.000 0.285 62 I C -1.315 174.796 176.117 -0.009 0.000 1.021 62 I CA -0.495 60.895 61.300 0.150 0.000 1.091 62 I CB 1.042 39.110 38.000 0.114 0.000 1.242 62 I HN 0.390 nan 8.210 nan 0.000 0.439 63 F N 3.666 123.739 119.950 0.205 0.000 2.397 63 F HA 0.575 5.101 4.527 -0.001 0.000 0.331 63 F C 0.634 176.542 175.800 0.180 0.000 1.090 63 F CA -0.430 57.661 58.000 0.151 0.000 1.065 63 F CB 1.963 41.020 39.000 0.095 0.000 1.184 63 F HN 0.212 nan 8.300 nan 0.000 0.499 64 T N 1.250 115.984 114.554 0.300 0.000 2.952 64 T HA 0.361 4.711 4.350 -0.001 0.000 0.305 64 T C -0.543 174.278 174.700 0.202 0.000 1.064 64 T CA -0.653 61.581 62.100 0.223 0.000 1.008 64 T CB 1.187 70.112 68.868 0.095 0.000 1.078 64 T HN 0.745 nan 8.240 nan 0.000 0.459 65 S N 4.478 120.293 115.700 0.192 0.000 2.559 65 S HA 0.183 4.653 4.470 -0.001 0.000 0.282 65 S C -1.165 173.539 174.600 0.172 0.000 1.336 65 S CA -0.613 57.719 58.200 0.220 0.000 1.037 65 S CB 0.527 63.925 63.200 0.330 0.000 0.853 65 S HN 0.670 nan 8.310 nan 0.000 0.523 66 P HA -0.000 nan 4.420 nan 0.000 0.229 66 P C 0.022 177.378 177.300 0.093 0.000 1.160 66 P CA 0.306 63.471 63.100 0.108 0.000 0.777 66 P CB 0.034 31.788 31.700 0.091 0.000 0.814 67 R N 0.439 121.022 120.500 0.139 0.000 2.638 67 R HA -0.040 4.299 4.340 -0.001 0.000 0.268 67 R C 1.610 177.936 176.300 0.042 0.000 1.006 67 R CA -0.169 55.995 56.100 0.106 0.000 1.088 67 R CB -0.531 29.905 30.300 0.227 0.000 0.950 67 R HN 0.081 nan 8.270 nan 0.000 0.419 68 L N 5.243 126.467 121.223 0.002 0.000 1.990 68 L HA -0.261 4.078 4.340 -0.001 0.000 0.213 68 L C 2.586 179.435 176.870 -0.035 0.000 1.072 68 L CA 2.069 56.896 54.840 -0.022 0.000 0.755 68 L CB -0.477 41.560 42.059 -0.037 0.000 0.889 68 L HN 0.688 nan 8.230 nan 0.000 0.432 69 R N -0.247 120.209 120.500 -0.074 0.000 2.139 69 R HA -0.184 4.156 4.340 -0.001 0.000 0.243 69 R C 1.903 178.181 176.300 -0.037 0.000 1.145 69 R CA 1.677 57.712 56.100 -0.109 0.000 0.976 69 R CB -1.181 28.927 30.300 -0.320 0.000 0.866 69 R HN 0.451 nan 8.270 nan 0.000 0.449 70 A N 1.576 124.378 122.820 -0.030 0.000 1.897 70 A HA -0.021 4.298 4.320 -0.001 0.000 0.215 70 A C 2.290 179.876 177.584 0.003 0.000 1.181 70 A CA 0.895 52.950 52.037 0.030 0.000 0.620 70 A CB -0.303 18.698 19.000 0.002 0.000 0.821 70 A HN 0.334 nan 8.150 nan 0.000 0.443 71 R N -0.440 120.046 120.500 -0.022 0.000 2.081 71 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 71 R C 2.468 178.717 176.300 -0.084 0.000 1.131 71 R CA 1.585 57.646 56.100 -0.066 0.000 0.960 71 R CB -0.368 29.909 30.300 -0.038 0.000 0.856 71 R HN 0.655 nan 8.270 nan 0.000 0.436 72 Q N -0.308 119.466 119.800 -0.044 0.000 2.096 72 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 72 Q C 2.004 177.982 176.000 -0.035 0.000 0.982 72 Q CA 2.019 57.801 55.803 -0.034 0.000 0.850 72 Q CB -0.142 28.589 28.738 -0.012 0.000 0.901 72 Q HN 0.353 nan 8.270 nan 0.000 0.422 73 T N 0.657 115.206 114.554 -0.008 0.000 2.746 73 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 73 T C 2.075 176.712 174.700 -0.105 0.000 1.039 73 T CA 1.255 63.380 62.100 0.041 0.000 1.142 73 T CB -0.289 68.695 68.868 0.194 0.000 0.866 73 T HN 0.053 nan 8.240 nan 0.000 0.444 74 V N 2.409 122.081 119.914 -0.404 0.000 2.282 74 V HA -0.246 3.874 4.120 -0.001 0.000 0.249 74 V C 2.404 178.321 176.094 -0.296 0.000 1.057 74 V CA 1.958 63.828 62.300 -0.716 0.000 1.032 74 V CB -0.659 30.756 31.823 -0.679 0.000 0.645 74 V HN 0.447 nan 8.190 nan 0.000 0.447 75 D N 0.011 120.306 120.400 -0.176 0.000 2.104 75 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 75 D C 2.102 178.374 176.300 -0.047 0.000 0.994 75 D CA 1.371 55.312 54.000 -0.098 0.000 0.830 75 D CB -0.275 40.482 40.800 -0.072 0.000 0.959 75 D HN 0.375 nan 8.370 nan 0.000 0.452 76 L N 0.202 121.411 121.223 -0.024 0.000 2.156 76 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 76 L C 2.486 179.396 176.870 0.067 0.000 1.095 76 L CA 0.375 55.225 54.840 0.017 0.000 0.770 76 L CB -0.126 41.945 42.059 0.021 0.000 0.914 76 L HN -0.092 nan 8.230 nan 0.000 0.439 77 V N -0.104 119.872 119.914 0.103 0.000 2.548 77 V HA -0.171 3.949 4.120 -0.001 0.000 0.249 77 V C 1.968 178.258 176.094 0.328 0.000 1.055 77 V CA 1.203 63.639 62.300 0.227 0.000 1.065 77 V CB -0.158 31.877 31.823 0.353 0.000 0.681 77 V HN 0.367 nan 8.190 nan 0.000 0.462 78 L N -0.836 120.485 121.223 0.164 0.000 2.592 78 L HA 0.102 4.442 4.340 -0.001 0.000 0.227 78 L C 2.309 179.163 176.870 -0.026 0.000 1.127 78 L CA 0.095 54.970 54.840 0.059 0.000 0.884 78 L CB -0.452 41.586 42.059 -0.036 0.000 1.065 78 L HN 0.171 nan 8.230 nan 0.000 0.457 79 K N 1.143 121.557 120.400 0.024 0.000 2.089 79 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 79 K C -0.276 176.310 176.600 -0.023 0.000 1.048 79 K CA 1.636 57.923 56.287 -0.001 0.000 0.926 79 K CB -1.348 31.164 32.500 0.020 0.000 0.714 79 K HN 0.289 nan 8.250 nan 0.000 0.448 80 P HA -0.070 nan 4.420 nan 0.000 0.228 80 P C 0.007 177.224 177.300 -0.138 0.000 1.151 80 P CA 0.394 63.476 63.100 -0.029 0.000 0.770 80 P CB 0.078 31.826 31.700 0.081 0.000 0.786 81 L N -0.101 120.987 121.223 -0.225 0.000 2.418 81 L HA 0.173 4.513 4.340 -0.001 0.000 0.265 81 L C 1.108 177.894 176.870 -0.140 0.000 1.143 81 L CA -0.061 54.634 54.840 -0.242 0.000 0.809 81 L CB 0.305 42.179 42.059 -0.308 0.000 1.124 81 L HN -0.078 nan 8.230 nan 0.000 0.456 82 S N 0.038 115.666 115.700 -0.120 0.000 2.632 82 S HA 0.208 4.678 4.470 -0.001 0.000 0.267 82 S C 0.600 175.150 174.600 -0.083 0.000 1.276 82 S CA -0.649 57.501 58.200 -0.084 0.000 0.998 82 S CB 0.804 63.962 63.200 -0.069 0.000 0.953 82 S HN 0.582 nan 8.310 nan 0.000 0.547 83 D N 0.875 121.236 120.400 -0.065 0.000 2.097 83 D HA -0.130 4.510 4.640 -0.001 0.000 0.195 83 D C 1.802 178.064 176.300 -0.063 0.000 0.989 83 D CA 1.827 55.791 54.000 -0.061 0.000 0.827 83 D CB -0.515 40.255 40.800 -0.049 0.000 0.966 83 D HN 0.907 nan 8.370 nan 0.000 0.456 84 E N 0.726 120.892 120.200 -0.057 0.000 2.070 84 E HA -0.261 4.089 4.350 -0.001 0.000 0.197 84 E C 1.994 178.554 176.600 -0.067 0.000 1.004 84 E CA 1.356 57.723 56.400 -0.055 0.000 0.805 84 E CB -0.014 29.657 29.700 -0.047 0.000 0.744 84 E HN 0.284 nan 8.360 nan 0.000 0.451 85 Q N -0.168 119.585 119.800 -0.079 0.000 2.084 85 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 85 Q C 2.388 178.325 176.000 -0.105 0.000 0.978 85 Q CA 1.448 57.193 55.803 -0.096 0.000 0.844 85 Q CB -0.075 28.588 28.738 -0.125 0.000 0.898 85 Q HN 0.215 nan 8.270 nan 0.000 0.426 86 R N -0.277 120.159 120.500 -0.106 0.000 2.148 86 R HA -0.053 4.287 4.340 -0.001 0.000 0.227 86 R C 2.129 178.373 176.300 -0.092 0.000 1.103 86 R CA 0.778 56.816 56.100 -0.103 0.000 0.983 86 R CB -0.119 30.122 30.300 -0.098 0.000 0.874 86 R HN 0.202 nan 8.270 nan 0.000 0.451 87 A N 1.351 124.123 122.820 -0.081 0.000 1.902 87 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 87 A C 1.690 179.223 177.584 -0.085 0.000 1.181 87 A CA 1.279 53.271 52.037 -0.075 0.000 0.623 87 A CB -0.161 18.803 19.000 -0.061 0.000 0.818 87 A HN 0.198 nan 8.150 nan 0.000 0.443 88 K N -0.912 119.436 120.400 -0.087 0.000 2.555 88 K HA 0.195 4.515 4.320 -0.001 0.000 0.193 88 K C -0.440 176.084 176.600 -0.126 0.000 1.032 88 K CA 0.302 56.532 56.287 -0.095 0.000 1.004 88 K CB -0.083 32.370 32.500 -0.079 0.000 0.804 88 K HN 0.469 nan 8.250 nan 0.000 0.496 89 I N 1.099 121.588 120.570 -0.135 0.000 2.465 89 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 89 I C -0.366 175.627 176.117 -0.207 0.000 1.014 89 I CA -0.869 60.332 61.300 -0.165 0.000 1.093 89 I CB 1.871 39.804 38.000 -0.111 0.000 1.267 89 I HN -0.128 nan 8.210 nan 0.000 0.431 90 R N 5.018 125.318 120.500 -0.332 0.000 2.338 90 R HA 0.642 4.982 4.340 -0.001 0.000 0.317 90 R C -1.246 174.888 176.300 -0.277 0.000 0.968 90 R CA -0.733 55.150 56.100 -0.362 0.000 0.849 90 R CB 2.058 31.966 30.300 -0.653 0.000 1.128 90 R HN 0.306 nan 8.270 nan 0.000 0.448 91 V N 4.242 124.048 119.914 -0.180 0.000 2.417 91 V HA 0.351 4.471 4.120 -0.001 0.000 0.291 91 V C -0.259 175.750 176.094 -0.141 0.000 1.024 91 V CA -0.765 61.443 62.300 -0.154 0.000 0.861 91 V CB 1.908 33.662 31.823 -0.115 0.000 0.985 91 V HN 0.445 nan 8.190 nan 0.000 0.436 92 V N 5.414 125.196 119.914 -0.220 0.000 2.444 92 V HA 0.386 4.505 4.120 -0.001 0.000 0.294 92 V C -0.040 176.050 176.094 -0.007 0.000 1.022 92 V CA -0.773 61.441 62.300 -0.143 0.000 0.850 92 V CB 1.839 33.464 31.823 -0.330 0.000 0.992 92 V HN 0.601 nan 8.190 nan 0.000 0.426 93 V N 3.766 123.725 119.914 0.076 0.000 2.508 93 V HA 0.280 4.400 4.120 -0.001 0.000 0.281 93 V C -0.055 176.173 176.094 0.225 0.000 1.041 93 V CA 0.229 62.608 62.300 0.132 0.000 1.016 93 V CB 1.222 33.102 31.823 0.095 0.000 0.984 93 V HN 0.951 nan 8.190 nan 0.000 0.478 94 D N 3.190 123.745 120.400 0.258 0.000 2.542 94 D HA 0.202 4.842 4.640 -0.001 0.000 0.252 94 D C 0.477 176.908 176.300 0.219 0.000 1.222 94 D CA -0.506 53.670 54.000 0.292 0.000 0.895 94 D CB 1.852 42.855 40.800 0.338 0.000 1.207 94 D HN 0.552 nan 8.370 nan 0.000 0.558 95 D N 2.263 122.777 120.400 0.190 0.000 2.263 95 D HA -0.144 4.496 4.640 -0.001 0.000 0.208 95 D C 0.887 177.254 176.300 0.112 0.000 0.971 95 D CA 0.781 54.860 54.000 0.131 0.000 0.867 95 D CB 0.368 41.227 40.800 0.098 0.000 0.929 95 D HN 0.333 nan 8.370 nan 0.000 0.492 96 D N -0.717 119.763 120.400 0.133 0.000 2.309 96 D HA -0.054 4.585 4.640 -0.001 0.000 0.212 96 D C 1.366 177.723 176.300 0.095 0.000 0.968 96 D CA 0.455 54.510 54.000 0.092 0.000 0.882 96 D CB 0.050 40.911 40.800 0.101 0.000 0.918 96 D HN 0.344 nan 8.370 nan 0.000 0.503 97 L N 0.536 121.845 121.223 0.143 0.000 2.628 97 L HA 0.155 4.495 4.340 -0.001 0.000 0.229 97 L C 1.100 178.107 176.870 0.229 0.000 1.137 97 L CA -0.314 54.635 54.840 0.182 0.000 0.909 97 L CB -0.033 42.141 42.059 0.193 0.000 1.137 97 L HN -0.015 nan 8.230 nan 0.000 0.470 98 R N 0.355 120.946 120.500 0.152 0.000 2.863 98 R HA 0.066 4.405 4.340 -0.001 0.000 0.273 98 R C 0.122 176.420 176.300 -0.004 0.000 1.057 98 R CA -0.550 55.606 56.100 0.093 0.000 1.191 98 R CB 0.563 30.866 30.300 0.006 0.000 1.104 98 R HN -0.165 nan 8.270 nan 0.000 0.519 99 E N 0.990 120.981 120.200 -0.349 0.000 2.408 99 E HA -0.077 4.272 4.350 -0.001 0.000 0.259 99 E C -0.759 175.772 176.600 -0.116 0.000 1.110 99 E CA -0.461 55.812 56.400 -0.211 0.000 0.929 99 E CB 0.376 29.876 29.700 -0.333 0.000 0.971 99 E HN 0.506 nan 8.360 nan 0.000 0.438 100 W N 3.003 124.144 121.300 -0.265 0.000 2.391 100 W HA -0.090 4.570 4.660 -0.001 0.000 0.339 100 W C -0.394 175.745 176.519 -0.633 0.000 1.252 100 W CA 0.463 57.567 57.345 -0.401 0.000 1.304 100 W CB 0.122 29.320 29.460 -0.437 0.000 1.179 100 W HN 0.537 nan 8.180 nan 0.000 0.567 101 E N 5.481 125.658 120.200 -0.037 0.000 2.129 101 E HA -0.037 4.312 4.350 -0.001 0.000 0.283 101 E C 0.058 176.697 176.600 0.064 0.000 1.080 101 E CA -0.234 56.139 56.400 -0.045 0.000 0.867 101 E CB 0.347 30.035 29.700 -0.020 0.000 1.056 101 E HN 0.379 nan 8.360 nan 0.000 0.404 102 Y N 2.441 122.876 120.300 0.225 0.000 2.561 102 Y HA -0.008 4.542 4.550 -0.001 0.000 0.291 102 Y C 1.829 177.698 175.900 -0.051 0.000 1.141 102 Y CA 0.644 58.829 58.100 0.141 0.000 1.303 102 Y CB -0.379 38.216 38.460 0.224 0.000 1.015 102 Y HN 0.882 nan 8.280 nan 0.000 0.547 103 G N 0.884 109.729 108.800 0.074 0.000 2.660 103 G HA2 -0.469 3.491 3.960 -0.001 0.000 0.321 103 G HA3 -0.469 3.491 3.960 -0.001 0.000 0.321 103 G C 0.956 175.798 174.900 -0.096 0.000 1.246 103 G CA 0.955 46.024 45.100 -0.053 0.000 1.000 103 G HN 0.302 nan 8.290 nan 0.000 0.550 104 D N -0.182 120.052 120.400 -0.276 0.000 2.265 104 D HA -0.025 4.614 4.640 -0.001 0.000 0.208 104 D C 1.963 178.260 176.300 -0.005 0.000 0.977 104 D CA 1.546 55.436 54.000 -0.183 0.000 0.871 104 D CB -0.212 40.446 40.800 -0.237 0.000 0.925 104 D HN 0.473 nan 8.370 nan 0.000 0.485 105 Y N 0.271 120.526 120.300 -0.075 0.000 2.466 105 Y HA 0.219 4.768 4.550 -0.001 0.000 0.272 105 Y C 0.657 176.504 175.900 -0.088 0.000 1.169 105 Y CA -0.910 57.079 58.100 -0.184 0.000 1.285 105 Y CB -0.858 37.386 38.460 -0.360 0.000 1.078 105 Y HN -0.149 nan 8.280 nan 0.000 0.523 106 E N 1.463 121.783 120.200 0.201 0.000 2.558 106 E HA 0.350 4.699 4.350 -0.001 0.000 0.255 106 E C 0.832 177.504 176.600 0.120 0.000 0.968 106 E CA 1.181 57.752 56.400 0.285 0.000 0.939 106 E CB -0.150 29.736 29.700 0.309 0.000 0.921 106 E HN 0.549 nan 8.360 nan 0.000 0.477 110 T N -0.250 114.392 114.554 0.146 0.000 2.592 110 T HA -0.259 4.091 4.350 -0.001 0.000 0.267 110 T C 1.756 176.428 174.700 -0.047 0.000 1.060 110 T CA 2.545 64.702 62.100 0.094 0.000 1.167 110 T CB -0.360 68.637 68.868 0.214 0.000 0.863 110 T HN 0.752 nan 8.240 nan 0.000 0.431 111 R N 1.836 122.321 120.500 -0.024 0.000 2.117 111 R HA -0.179 4.160 4.340 -0.001 0.000 0.243 111 R C 2.010 178.242 176.300 -0.113 0.000 1.143 111 R CA 2.143 58.212 56.100 -0.051 0.000 0.968 111 R CB -0.507 29.775 30.300 -0.032 0.000 0.863 111 R HN 0.515 nan 8.270 nan 0.000 0.444 112 E N 0.756 120.868 120.200 -0.147 0.000 2.107 112 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 112 E C 2.157 178.577 176.600 -0.301 0.000 0.982 112 E CA 1.267 57.554 56.400 -0.188 0.000 0.809 112 E CB -0.180 29.417 29.700 -0.172 0.000 0.756 112 E HN 0.396 nan 8.360 nan 0.000 0.459 113 I N 1.121 121.422 120.570 -0.449 0.000 2.163 113 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 113 I C 2.313 178.032 176.117 -0.664 0.000 1.085 113 I CA 1.236 62.047 61.300 -0.816 0.000 1.347 113 I CB -0.253 36.980 38.000 -1.277 0.000 1.044 113 I HN 0.064 nan 8.210 nan 0.000 0.408 114 I N 0.239 120.570 120.570 -0.398 0.000 2.163 114 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 114 I C 2.662 178.665 176.117 -0.190 0.000 1.085 114 I CA 1.532 62.696 61.300 -0.226 0.000 1.347 114 I CB -0.513 37.443 38.000 -0.072 0.000 1.044 114 I HN 0.264 nan 8.210 nan 0.000 0.408 115 E N 0.756 120.856 120.200 -0.168 0.000 2.070 115 E HA -0.291 4.059 4.350 -0.001 0.000 0.197 115 E C 2.234 178.750 176.600 -0.140 0.000 1.004 115 E CA 1.767 58.090 56.400 -0.128 0.000 0.805 115 E CB -0.167 29.466 29.700 -0.112 0.000 0.744 115 E HN 0.322 nan 8.360 nan 0.000 0.451 116 L N 1.247 122.355 121.223 -0.193 0.000 2.017 116 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 116 L C 2.446 179.227 176.870 -0.149 0.000 1.073 116 L CA 1.765 56.505 54.840 -0.166 0.000 0.745 116 L CB -0.313 41.632 42.059 -0.191 0.000 0.894 116 L HN -0.017 nan 8.230 nan 0.000 0.432 117 R N -0.373 119.994 120.500 -0.222 0.000 2.073 117 R HA -0.224 4.116 4.340 -0.001 0.000 0.234 117 R C 2.320 178.563 176.300 -0.095 0.000 1.134 117 R CA 1.743 57.743 56.100 -0.168 0.000 0.952 117 R CB -0.407 29.736 30.300 -0.261 0.000 0.850 117 R HN 0.335 nan 8.270 nan 0.000 0.433 118 K N 1.022 121.367 120.400 -0.092 0.000 2.044 118 K HA -0.167 4.152 4.320 -0.001 0.000 0.210 118 K C 1.959 178.534 176.600 -0.042 0.000 1.049 118 K CA 2.237 58.493 56.287 -0.052 0.000 0.927 118 K CB -0.279 32.192 32.500 -0.048 0.000 0.713 118 K HN 0.176 nan 8.250 nan 0.000 0.443 119 S N -0.400 115.269 115.700 -0.052 0.000 2.507 119 S HA -0.069 4.401 4.470 -0.001 0.000 0.235 119 S C 1.665 176.246 174.600 -0.031 0.000 0.988 119 S CA 0.645 58.821 58.200 -0.040 0.000 0.944 119 S CB -0.223 62.950 63.200 -0.044 0.000 0.762 119 S HN 0.394 nan 8.310 nan 0.000 0.526 120 R N 0.256 120.735 120.500 -0.034 0.000 2.334 120 R HA 0.324 4.664 4.340 -0.001 0.000 0.216 120 R C 1.514 177.807 176.300 -0.012 0.000 0.905 120 R CA 0.438 56.525 56.100 -0.022 0.000 1.064 120 R CB 0.036 30.323 30.300 -0.022 0.000 1.046 120 R HN 0.547 nan 8.270 nan 0.000 0.508 121 G N 0.799 109.592 108.800 -0.012 0.000 2.159 121 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.256 121 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.256 121 G C 0.151 175.055 174.900 0.006 0.000 0.977 121 G CA -0.120 44.979 45.100 -0.002 0.000 0.652 121 G HN 0.152 nan 8.290 nan 0.000 0.531 122 L N 0.089 121.313 121.223 0.003 0.000 2.468 122 L HA 0.417 4.756 4.340 -0.001 0.000 0.254 122 L C 0.909 177.797 176.870 0.030 0.000 1.171 122 L CA 0.013 54.864 54.840 0.020 0.000 0.809 122 L CB 0.286 42.352 42.059 0.012 0.000 1.155 122 L HN 0.173 nan 8.230 nan 0.000 0.473 123 D N -0.073 120.365 120.400 0.063 0.000 2.772 123 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 123 D C 0.863 177.196 176.300 0.054 0.000 1.143 123 D CA 0.748 54.796 54.000 0.080 0.000 0.700 123 D CB -0.622 40.234 40.800 0.095 0.000 1.076 123 D HN 0.421 nan 8.370 nan 0.000 0.430 124 K N 0.449 120.875 120.400 0.044 0.000 2.228 124 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 124 K C 1.839 178.458 176.600 0.033 0.000 1.051 124 K CA 1.329 57.635 56.287 0.032 0.000 0.960 124 K CB 0.231 32.746 32.500 0.025 0.000 0.743 124 K HN 0.423 nan 8.250 nan 0.000 0.458 125 E N -0.237 119.987 120.200 0.040 0.000 2.290 125 E HA 0.050 4.399 4.350 -0.001 0.000 0.197 125 E C 0.259 176.884 176.600 0.042 0.000 0.948 125 E CA 0.110 56.533 56.400 0.037 0.000 0.895 125 E CB 0.204 29.925 29.700 0.036 0.000 0.865 125 E HN 0.027 nan 8.360 nan 0.000 0.486 126 R N 0.903 121.435 120.500 0.055 0.000 2.771 126 R HA 0.467 4.806 4.340 -0.001 0.000 0.274 126 R C -3.291 173.056 176.300 0.079 0.000 0.987 126 R CA -2.499 53.636 56.100 0.058 0.000 0.908 126 R CB 0.168 30.502 30.300 0.057 0.000 1.213 126 R HN -0.260 nan 8.270 nan 0.000 0.468 127 P HA 0.043 nan 4.420 nan 0.000 0.271 127 P C -0.713 176.680 177.300 0.156 0.000 1.218 127 P CA -0.342 62.824 63.100 0.109 0.000 0.780 127 P CB 0.286 32.036 31.700 0.083 0.000 0.901 128 W N 3.699 125.000 121.300 0.002 0.000 2.377 128 W HA 0.067 4.726 4.660 -0.001 0.000 0.341 128 W C -0.194 176.340 176.519 0.026 0.000 1.240 128 W CA 0.727 58.072 57.345 0.001 0.000 1.311 128 W CB -0.116 29.313 29.460 -0.052 0.000 1.175 128 W HN 0.253 nan 8.180 nan 0.000 0.571 129 N N 7.242 125.594 118.700 -0.579 0.000 2.594 129 N HA 0.038 4.778 4.740 -0.001 0.000 0.280 129 N C 0.464 175.521 175.510 -0.754 0.000 1.156 129 N CA -0.436 52.284 53.050 -0.551 0.000 0.831 129 N CB 0.512 38.938 38.487 -0.101 0.000 1.379 129 N HN 0.738 nan 8.380 nan 0.000 0.536 130 I N 2.473 122.248 120.570 -1.324 0.000 2.194 130 I HA -0.226 3.944 4.170 -0.001 0.000 0.246 130 I C 0.890 176.712 176.117 -0.491 0.000 1.093 130 I CA 1.656 62.298 61.300 -1.097 0.000 1.355 130 I CB 0.215 37.332 38.000 -1.471 0.000 1.046 130 I HN 0.552 nan 8.210 nan 0.000 0.413 131 W N 0.555 121.775 121.300 -0.133 0.000 2.465 131 W HA -0.104 4.556 4.660 -0.001 0.000 0.268 131 W C 2.642 179.306 176.519 0.241 0.000 1.242 131 W CA 0.929 58.399 57.345 0.208 0.000 1.248 131 W CB -0.459 29.063 29.460 0.104 0.000 1.118 131 W HN 0.126 nan 8.180 nan 0.000 0.587 132 R N 0.309 120.995 120.500 0.310 0.000 2.103 132 R HA -0.043 4.296 4.340 -0.001 0.000 0.212 132 R C 1.170 177.615 176.300 0.242 0.000 1.107 132 R CA 1.465 57.719 56.100 0.255 0.000 1.025 132 R CB -0.276 30.126 30.300 0.170 0.000 0.929 132 R HN 0.006 nan 8.270 nan 0.000 0.456 133 D N -0.204 120.308 120.400 0.187 0.000 2.355 133 D HA 0.150 4.790 4.640 -0.001 0.000 0.206 133 D C 0.975 177.486 176.300 0.352 0.000 1.010 133 D CA 1.001 55.157 54.000 0.261 0.000 0.875 133 D CB 0.593 41.593 40.800 0.333 0.000 0.966 133 D HN 0.459 nan 8.370 nan 0.000 0.512 134 G N 0.459 109.493 108.800 0.389 0.000 2.601 134 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.252 134 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.252 134 G C -0.270 174.914 174.900 0.473 0.000 1.294 134 G CA 0.006 45.418 45.100 0.519 0.000 0.912 134 G HN 0.397 nan 8.290 nan 0.000 0.574 135 C N -0.265 119.242 119.300 0.345 0.000 2.482 135 C HA 0.610 5.069 4.460 -0.001 0.000 0.317 135 C C 0.181 175.083 174.990 -0.148 0.000 1.197 135 C CA -0.849 58.208 59.018 0.065 0.000 1.432 135 C CB 1.191 28.907 27.740 -0.041 0.000 2.062 135 C HN 0.797 nan 8.230 nan 0.000 0.471 136 E N 1.407 121.384 120.200 -0.372 0.000 2.558 136 E HA -0.017 4.332 4.350 -0.001 0.000 0.255 136 E C 0.436 176.871 176.600 -0.275 0.000 0.968 136 E CA 0.705 56.944 56.400 -0.268 0.000 0.939 136 E CB -0.020 29.528 29.700 -0.253 0.000 0.921 136 E HN 0.768 nan 8.360 nan 0.000 0.477 137 N N 0.751 119.374 118.700 -0.129 0.000 2.753 137 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 137 N C 0.063 175.533 175.510 -0.067 0.000 1.097 137 N CA 0.703 53.700 53.050 -0.088 0.000 0.786 137 N CB -0.539 37.894 38.487 -0.090 0.000 1.137 137 N HN 0.606 nan 8.380 nan 0.000 0.566 138 G N -0.522 108.248 108.800 -0.051 0.000 3.257 138 G HA2 0.548 4.507 3.960 -0.001 0.000 0.205 138 G HA3 0.548 4.507 3.960 -0.001 0.000 0.205 138 G C -1.041 173.902 174.900 0.072 0.000 1.234 138 G CA -0.576 44.536 45.100 0.021 0.000 0.918 138 G HN 0.131 nan 8.290 nan 0.000 0.602 139 E N 0.192 120.481 120.200 0.149 0.000 2.313 139 E HA 0.423 4.772 4.350 -0.001 0.000 0.272 139 E C 0.246 176.986 176.600 0.233 0.000 1.038 139 E CA -0.296 56.142 56.400 0.063 0.000 0.863 139 E CB 1.318 30.885 29.700 -0.223 0.000 1.060 139 E HN 0.554 nan 8.360 nan 0.000 0.402 140 T N -1.051 113.557 114.554 0.089 0.000 2.847 140 T HA 0.055 4.405 4.350 -0.001 0.000 0.279 140 T C 1.231 175.988 174.700 0.095 0.000 0.984 140 T CA -0.508 61.694 62.100 0.170 0.000 0.988 140 T CB 1.511 70.430 68.868 0.084 0.000 1.040 140 T HN 0.400 nan 8.240 nan 0.000 0.528 141 T N 0.327 115.042 114.554 0.267 0.000 2.720 141 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 141 T C 1.990 176.731 174.700 0.068 0.000 1.037 141 T CA 1.873 64.137 62.100 0.273 0.000 1.144 141 T CB -0.583 68.625 68.868 0.567 0.000 0.864 141 T HN 0.697 nan 8.240 nan 0.000 0.444 142 Q N 0.429 120.202 119.800 -0.046 0.000 2.135 142 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 142 Q C 2.410 178.355 176.000 -0.092 0.000 0.981 142 Q CA 1.344 57.094 55.803 -0.088 0.000 0.856 142 Q CB -0.344 28.307 28.738 -0.145 0.000 0.902 142 Q HN 0.665 nan 8.270 nan 0.000 0.425 143 Q N 0.500 120.198 119.800 -0.168 0.000 2.079 143 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 143 Q C 2.178 177.980 176.000 -0.331 0.000 0.974 143 Q CA 1.074 56.736 55.803 -0.235 0.000 0.840 143 Q CB -0.074 28.543 28.738 -0.201 0.000 0.898 143 Q HN 0.400 nan 8.270 nan 0.000 0.430 144 I N 0.012 120.282 120.570 -0.501 0.000 2.500 144 I HA -0.081 4.088 4.170 -0.001 0.000 0.252 144 I C 1.980 177.714 176.117 -0.638 0.000 1.142 144 I CA 0.976 61.864 61.300 -0.687 0.000 1.451 144 I CB -0.221 37.066 38.000 -1.188 0.000 1.093 144 I HN 0.156 nan 8.210 nan 0.000 0.430 145 G N 1.270 109.800 108.800 -0.450 0.000 2.459 145 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.217 145 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.217 145 G C 1.531 176.447 174.900 0.026 0.000 1.183 145 G CA 1.104 46.187 45.100 -0.029 0.000 0.776 145 G HN 0.395 nan 8.290 nan 0.000 0.552 146 L N 1.768 122.916 121.223 -0.126 0.000 1.963 146 L HA -0.208 4.132 4.340 -0.001 0.000 0.220 146 L C 3.162 179.906 176.870 -0.210 0.000 1.076 146 L CA 2.945 57.545 54.840 -0.399 0.000 0.772 146 L CB -0.761 40.886 42.059 -0.685 0.000 0.892 146 L HN 0.487 nan 8.230 nan 0.000 0.435 147 R N -0.693 119.687 120.500 -0.199 0.000 2.105 147 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 147 R C 2.245 178.496 176.300 -0.081 0.000 1.135 147 R CA 1.925 57.954 56.100 -0.119 0.000 0.967 147 R CB -1.103 29.134 30.300 -0.105 0.000 0.861 147 R HN 0.446 nan 8.270 nan 0.000 0.442 148 L N 1.115 122.275 121.223 -0.105 0.000 2.093 148 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 148 L C 2.477 179.278 176.870 -0.115 0.000 1.085 148 L CA 1.186 55.993 54.840 -0.056 0.000 0.755 148 L CB -0.344 41.684 42.059 -0.052 0.000 0.904 148 L HN 0.243 nan 8.230 nan 0.000 0.435 149 S N -0.270 115.382 115.700 -0.081 0.000 2.348 149 S HA -0.172 4.298 4.470 -0.001 0.000 0.221 149 S C 2.023 176.550 174.600 -0.122 0.000 1.033 149 S CA 1.188 59.341 58.200 -0.078 0.000 1.010 149 S CB -0.206 63.022 63.200 0.046 0.000 0.891 149 S HN 0.359 nan 8.310 nan 0.000 0.442 150 R N 1.145 121.580 120.500 -0.109 0.000 2.103 150 R HA -0.133 4.206 4.340 -0.001 0.000 0.242 150 R C 2.520 178.730 176.300 -0.150 0.000 1.142 150 R CA 1.462 57.478 56.100 -0.140 0.000 0.960 150 R CB -0.563 29.688 30.300 -0.081 0.000 0.858 150 R HN 0.427 nan 8.270 nan 0.000 0.439 151 A N 1.117 123.871 122.820 -0.109 0.000 1.898 151 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 151 A C 2.178 179.662 177.584 -0.168 0.000 1.181 151 A CA 1.065 53.025 52.037 -0.129 0.000 0.620 151 A CB -0.399 18.601 19.000 0.000 0.000 0.819 151 A HN 0.172 nan 8.150 nan 0.000 0.442 152 I N -0.175 120.280 120.570 -0.191 0.000 2.226 152 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 152 I C 2.958 178.957 176.117 -0.197 0.000 1.100 152 I CA 1.089 62.265 61.300 -0.206 0.000 1.374 152 I CB -0.270 37.501 38.000 -0.382 0.000 1.057 152 I HN 0.365 nan 8.210 nan 0.000 0.413 153 A N 0.625 123.318 122.820 -0.212 0.000 1.902 153 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 153 A C 2.393 179.858 177.584 -0.198 0.000 1.181 153 A CA 1.295 53.211 52.037 -0.202 0.000 0.623 153 A CB -0.546 18.338 19.000 -0.192 0.000 0.818 153 A HN 0.280 nan 8.150 nan 0.000 0.443 154 R N -0.519 119.845 120.500 -0.226 0.000 2.096 154 R HA -0.165 4.175 4.340 -0.001 0.000 0.240 154 R C 2.016 178.164 176.300 -0.254 0.000 1.139 154 R CA 1.921 57.876 56.100 -0.242 0.000 0.952 154 R CB -0.604 29.518 30.300 -0.297 0.000 0.854 154 R HN 0.609 nan 8.270 nan 0.000 0.436 155 I N 0.453 120.865 120.570 -0.262 0.000 2.252 155 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 155 I C 2.439 178.432 176.117 -0.207 0.000 1.102 155 I CA 1.335 62.488 61.300 -0.245 0.000 1.385 155 I CB -0.277 37.667 38.000 -0.094 0.000 1.064 155 I HN 0.253 nan 8.210 nan 0.000 0.414 156 Q N 0.315 120.063 119.800 -0.088 0.000 2.123 156 Q HA -0.204 4.136 4.340 -0.001 0.000 0.199 156 Q C 1.968 177.940 176.000 -0.047 0.000 0.966 156 Q CA 1.449 57.260 55.803 0.013 0.000 0.845 156 Q CB -0.121 28.573 28.738 -0.073 0.000 0.907 156 Q HN 0.408 nan 8.270 nan 0.000 0.439 157 N N 0.741 119.371 118.700 -0.117 0.000 2.084 157 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 157 N C 1.574 176.991 175.510 -0.155 0.000 1.030 157 N CA 1.232 54.211 53.050 -0.119 0.000 0.849 157 N CB -0.230 38.182 38.487 -0.125 0.000 1.012 157 N HN 0.150 nan 8.380 nan 0.000 0.423 158 L N -0.464 120.612 121.223 -0.245 0.000 2.013 158 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 158 L C 2.239 178.849 176.870 -0.434 0.000 1.073 158 L CA 1.607 56.184 54.840 -0.439 0.000 0.753 158 L CB -0.740 41.015 42.059 -0.507 0.000 0.890 158 L HN 0.433 nan 8.230 nan 0.000 0.432 159 H N -1.067 117.904 119.070 -0.165 0.000 2.319 159 H HA -0.212 4.343 4.556 -0.001 0.000 0.299 159 H C 2.547 177.844 175.328 -0.053 0.000 1.092 159 H CA 1.381 57.422 56.048 -0.011 0.000 1.302 159 H CB 0.090 29.930 29.762 0.130 0.000 1.373 159 H HN 0.194 nan 8.280 nan 0.000 0.497 160 R N 1.332 121.852 120.500 0.034 0.000 2.073 160 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 160 R C 1.977 178.280 176.300 0.006 0.000 1.134 160 R CA 1.638 57.726 56.100 -0.021 0.000 0.952 160 R CB 0.076 30.344 30.300 -0.054 0.000 0.850 160 R HN 0.281 nan 8.270 nan 0.000 0.433 161 K N -1.048 119.340 120.400 -0.020 0.000 2.026 161 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 161 K C 2.052 178.735 176.600 0.140 0.000 1.048 161 K CA 1.811 58.114 56.287 0.026 0.000 0.929 161 K CB -0.298 32.196 32.500 -0.011 0.000 0.713 161 K HN 0.481 nan 8.250 nan 0.000 0.439 162 H N 0.445 119.575 119.070 0.100 0.000 2.290 162 H HA -0.178 4.377 4.556 -0.001 0.000 0.298 162 H C 2.543 177.917 175.328 0.077 0.000 1.087 162 H CA 1.428 57.542 56.048 0.111 0.000 1.291 162 H CB 0.098 29.962 29.762 0.170 0.000 1.369 162 H HN 0.292 nan 8.280 nan 0.000 0.492 163 Q N 1.088 121.007 119.800 0.197 0.000 2.030 163 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 163 Q C 2.583 178.626 176.000 0.070 0.000 0.986 163 Q CA 2.209 58.072 55.803 0.100 0.000 0.843 163 Q CB -0.165 28.600 28.738 0.045 0.000 0.904 163 Q HN 0.409 nan 8.270 nan 0.000 0.420 164 S N -0.105 115.631 115.700 0.060 0.000 2.420 164 S HA -0.194 4.275 4.470 -0.001 0.000 0.237 164 S C 1.256 175.887 174.600 0.052 0.000 1.023 164 S CA 1.564 59.790 58.200 0.043 0.000 0.991 164 S CB -0.311 62.909 63.200 0.034 0.000 0.792 164 S HN 0.546 nan 8.310 nan 0.000 0.488 165 E N 0.537 120.784 120.200 0.079 0.000 2.502 165 E HA 0.292 4.641 4.350 -0.001 0.000 0.194 165 E C 1.243 177.875 176.600 0.054 0.000 1.062 165 E CA 0.242 56.684 56.400 0.071 0.000 0.867 165 E CB -0.378 29.381 29.700 0.097 0.000 0.888 165 E HN 0.717 nan 8.360 nan 0.000 0.510 166 G N 2.018 110.848 108.800 0.050 0.000 2.143 166 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.248 166 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.248 166 G C 0.223 175.143 174.900 0.034 0.000 0.991 166 G CA 0.403 45.523 45.100 0.034 0.000 0.689 166 G HN 0.254 nan 8.290 nan 0.000 0.522 167 R N 0.431 120.962 120.500 0.051 0.000 2.428 167 R HA 0.731 5.070 4.340 -0.001 0.000 0.294 167 R C 0.868 177.202 176.300 0.056 0.000 1.000 167 R CA 0.195 56.315 56.100 0.033 0.000 0.960 167 R CB 0.713 31.013 30.300 -0.001 0.000 1.076 167 R HN 0.661 nan 8.270 nan 0.000 0.475 168 A N 1.938 124.781 122.820 0.038 0.000 2.425 168 A HA 0.318 4.638 4.320 -0.001 0.000 0.242 168 A C -0.446 177.188 177.584 0.083 0.000 1.077 168 A CA 0.132 52.202 52.037 0.055 0.000 0.781 168 A CB 0.594 19.616 19.000 0.037 0.000 1.020 168 A HN 0.606 nan 8.150 nan 0.000 0.494 169 S N 1.282 117.061 115.700 0.132 0.000 2.609 169 S HA 0.379 4.849 4.470 -0.001 0.000 0.250 169 S C -1.794 172.965 174.600 0.264 0.000 1.112 169 S CA -0.773 57.581 58.200 0.258 0.000 1.102 169 S CB 0.512 64.046 63.200 0.556 0.000 1.124 169 S HN 0.589 nan 8.310 nan 0.000 0.460 170 D N 4.639 125.168 120.400 0.215 0.000 2.396 170 D HA 0.455 5.094 4.640 -0.001 0.000 0.225 170 D C 0.274 176.744 176.300 0.283 0.000 1.121 170 D CA -0.006 54.111 54.000 0.195 0.000 0.853 170 D CB 0.957 41.796 40.800 0.064 0.000 1.043 170 D HN 0.551 nan 8.370 nan 0.000 0.500 174 F N 3.786 123.720 119.950 -0.026 0.000 2.388 174 F HA 0.913 5.440 4.527 -0.001 0.000 0.358 174 F C 0.618 176.369 175.800 -0.083 0.000 1.122 174 F CA 0.414 58.384 58.000 -0.050 0.000 1.056 174 F CB 1.781 40.774 39.000 -0.011 0.000 1.155 174 F HN 0.773 nan 8.300 nan 0.000 0.461 175 A N 2.582 125.376 122.820 -0.043 0.000 4.258 175 A HA 0.630 4.949 4.320 -0.001 0.000 0.158 175 A C -0.961 176.436 177.584 -0.310 0.000 0.780 175 A CA -0.466 51.462 52.037 -0.183 0.000 1.200 175 A CB 1.112 20.134 19.000 0.037 0.000 2.104 175 A HN 0.618 nan 8.150 nan 0.000 0.922 176 H N -1.522 117.656 119.070 0.179 0.000 2.855 176 H HA 0.469 5.024 4.556 -0.001 0.000 0.363 176 H C 1.262 176.682 175.328 0.153 0.000 1.185 176 H CA -0.181 56.005 56.048 0.230 0.000 1.174 176 H CB 1.520 31.470 29.762 0.314 0.000 1.857 176 H HN 0.783 nan 8.280 nan 0.000 0.565 177 G N -0.176 108.785 108.800 0.268 0.000 2.433 177 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 177 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 177 G C 1.073 176.107 174.900 0.223 0.000 1.186 177 G CA 0.892 46.071 45.100 0.131 0.000 0.779 177 G HN 0.639 nan 8.290 nan 0.000 0.543 178 H N 0.391 119.692 119.070 0.385 0.000 2.326 178 H HA 0.184 4.739 4.556 -0.001 0.000 0.301 178 H C 2.910 178.584 175.328 0.577 0.000 1.081 178 H CA 1.190 57.532 56.048 0.489 0.000 1.334 178 H CB 0.057 30.113 29.762 0.490 0.000 1.385 178 H HN 0.406 nan 8.280 nan 0.000 0.504 179 A N 0.683 123.855 122.820 0.586 0.000 1.902 179 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 179 A C 2.292 180.155 177.584 0.466 0.000 1.181 179 A CA 1.198 53.521 52.037 0.476 0.000 0.623 179 A CB -0.625 18.588 19.000 0.354 0.000 0.818 179 A HN 0.306 nan 8.150 nan 0.000 0.443 180 L N -1.191 120.225 121.223 0.321 0.000 2.044 180 L HA -0.151 4.188 4.340 -0.001 0.000 0.205 180 L C 2.885 179.864 176.870 0.181 0.000 1.075 180 L CA 1.395 56.331 54.840 0.160 0.000 0.747 180 L CB -0.615 41.422 42.059 -0.037 0.000 0.903 180 L HN 0.389 nan 8.230 nan 0.000 0.435 181 R N -0.962 119.663 120.500 0.209 0.000 2.103 181 R HA -0.261 4.078 4.340 -0.001 0.000 0.242 181 R C 2.271 178.747 176.300 0.294 0.000 1.142 181 R CA 1.888 58.074 56.100 0.142 0.000 0.960 181 R CB -0.753 29.780 30.300 0.388 0.000 0.858 181 R HN 0.215 nan 8.270 nan 0.000 0.439 182 Y N 0.575 121.164 120.300 0.481 0.000 2.081 182 Y HA -0.306 4.244 4.550 -0.001 0.000 0.280 182 Y C 2.148 178.259 175.900 0.351 0.000 1.163 182 Y CA 1.616 60.012 58.100 0.493 0.000 1.135 182 Y CB -0.633 38.156 38.460 0.547 0.000 0.970 182 Y HN -0.025 nan 8.280 nan 0.000 0.498 183 F N -0.055 120.137 119.950 0.403 0.000 2.095 183 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 183 F C 2.357 178.286 175.800 0.214 0.000 1.104 183 F CA 1.852 60.014 58.000 0.269 0.000 1.232 183 F CB -0.828 38.262 39.000 0.149 0.000 0.987 183 F HN 0.051 nan 8.300 nan 0.000 0.475 184 A N 0.025 123.044 122.820 0.331 0.000 1.930 184 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 184 A C 2.386 180.110 177.584 0.233 0.000 1.175 184 A CA 1.598 53.660 52.037 0.042 0.000 0.627 184 A CB -1.499 17.140 19.000 -0.602 0.000 0.815 184 A HN 0.496 nan 8.150 nan 0.000 0.443 185 A N 0.912 123.915 122.820 0.304 0.000 1.865 185 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 185 A C 2.153 179.988 177.584 0.419 0.000 1.191 185 A CA 1.705 54.072 52.037 0.550 0.000 0.623 185 A CB -0.781 18.406 19.000 0.312 0.000 0.826 185 A HN 0.933 nan 8.150 nan 0.000 0.444 186 I N -4.660 116.085 120.570 0.292 0.000 2.439 186 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 186 I C 2.386 178.607 176.117 0.174 0.000 1.139 186 I CA 0.965 62.368 61.300 0.172 0.000 1.438 186 I CB -0.668 37.416 38.000 0.140 0.000 1.085 186 I HN 0.604 nan 8.210 nan 0.000 0.427 187 W N 4.088 125.430 121.300 0.070 0.000 2.302 187 W HA -0.300 4.359 4.660 -0.001 0.000 0.320 187 W C 1.966 178.592 176.519 0.177 0.000 1.241 187 W CA 2.483 59.860 57.345 0.053 0.000 1.264 187 W CB -0.455 29.034 29.460 0.050 0.000 1.154 187 W HN 0.450 nan 8.180 nan 0.000 0.483 188 F N -0.046 120.058 119.950 0.256 0.000 2.639 188 F HA 0.569 5.096 4.527 -0.001 0.000 0.300 188 F C 1.078 176.919 175.800 0.068 0.000 1.109 188 F CA -0.477 57.618 58.000 0.160 0.000 1.335 188 F CB -0.533 38.603 39.000 0.226 0.000 1.014 188 F HN 0.045 nan 8.300 nan 0.000 0.537 189 G N 0.732 109.473 108.800 -0.099 0.000 2.192 189 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.193 189 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.193 189 G C -0.038 174.706 174.900 -0.259 0.000 0.999 189 G CA -0.086 44.893 45.100 -0.201 0.000 0.659 189 G HN 0.409 nan 8.290 nan 0.000 0.503 190 L N 0.520 121.574 121.223 -0.283 0.000 2.472 190 L HA 0.529 4.869 4.340 -0.001 0.000 0.260 190 L C 1.630 178.408 176.870 -0.154 0.000 1.209 190 L CA 0.908 55.611 54.840 -0.229 0.000 0.817 190 L CB 0.425 42.378 42.059 -0.177 0.000 1.106 190 L HN 1.206 nan 8.230 nan 0.000 0.479 191 G N 0.578 109.279 108.800 -0.165 0.000 2.584 191 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.229 191 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.229 191 G C -0.749 174.019 174.900 -0.219 0.000 1.320 191 G CA -0.339 44.652 45.100 -0.182 0.000 0.891 191 G HN 1.039 nan 8.290 nan 0.000 0.573 192 V N -3.114 116.595 119.914 -0.341 0.000 2.680 192 V HA 0.836 4.956 4.120 -0.001 0.000 0.309 192 V C 0.026 175.919 176.094 -0.335 0.000 1.052 192 V CA -0.577 61.526 62.300 -0.329 0.000 0.908 192 V CB 1.813 33.454 31.823 -0.304 0.000 1.001 192 V HN 1.180 nan 8.190 nan 0.000 0.431 193 Q N 2.791 122.454 119.800 -0.228 0.000 2.296 193 Q HA 0.453 4.792 4.340 -0.001 0.000 0.262 193 Q C -0.580 175.284 176.000 -0.227 0.000 0.981 193 Q CA 0.679 56.353 55.803 -0.214 0.000 0.905 193 Q CB 0.963 29.616 28.738 -0.141 0.000 1.186 193 Q HN 0.894 nan 8.270 nan 0.000 0.399 194 K N 2.712 122.904 120.400 -0.347 0.000 2.482 194 K HA 0.363 4.683 4.320 -0.001 0.000 0.251 194 K C -1.008 175.461 176.600 -0.217 0.000 0.936 194 K CA -0.655 55.449 56.287 -0.304 0.000 0.791 194 K CB 1.076 33.330 32.500 -0.411 0.000 1.213 194 K HN 0.477 nan 8.250 nan 0.000 0.428 195 K N 1.721 122.094 120.400 -0.045 0.000 2.355 195 K HA 0.125 4.444 4.320 -0.001 0.000 0.270 195 K C -0.573 176.121 176.600 0.158 0.000 1.003 195 K CA -0.386 55.927 56.287 0.043 0.000 0.957 195 K CB 0.518 33.037 32.500 0.030 0.000 0.939 195 K HN 0.503 nan 8.250 nan 0.000 0.482 196 C N 3.201 122.607 119.300 0.177 0.000 2.416 196 C HA 0.108 4.567 4.460 -0.001 0.000 0.355 196 C C 1.261 176.311 174.990 0.099 0.000 1.211 196 C CA -0.204 58.920 59.018 0.176 0.000 1.699 196 C CB -1.217 26.601 27.740 0.130 0.000 2.310 196 C HN 0.899 nan 8.230 nan 0.000 0.539 197 E N 0.347 120.603 120.200 0.094 0.000 2.444 197 E HA 0.016 4.366 4.350 -0.001 0.000 0.203 197 E C 1.182 177.806 176.600 0.039 0.000 0.847 197 E CA 0.124 56.560 56.400 0.059 0.000 1.142 197 E CB 0.166 29.901 29.700 0.058 0.000 1.125 197 E HN 0.778 nan 8.360 nan 0.000 0.521 198 T N -0.312 114.264 114.554 0.037 0.000 2.802 198 T HA 0.042 4.391 4.350 -0.001 0.000 0.305 198 T C 1.606 176.308 174.700 0.004 0.000 1.053 198 T CA -0.505 61.605 62.100 0.017 0.000 1.058 198 T CB 0.529 69.404 68.868 0.012 0.000 0.988 198 T HN -0.055 nan 8.240 nan 0.000 0.539 199 I N 0.802 121.370 120.570 -0.002 0.000 2.208 199 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 199 I C 2.479 178.586 176.117 -0.018 0.000 1.097 199 I CA 1.594 62.890 61.300 -0.007 0.000 1.363 199 I CB -1.608 36.387 38.000 -0.010 0.000 1.051 199 I HN 0.697 nan 8.210 nan 0.000 0.413 200 E N 1.429 121.611 120.200 -0.030 0.000 2.058 200 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 200 E C 2.031 178.589 176.600 -0.070 0.000 0.997 200 E CA 1.240 57.609 56.400 -0.052 0.000 0.801 200 E CB -0.389 29.271 29.700 -0.068 0.000 0.746 200 E HN 0.520 nan 8.360 nan 0.000 0.450 201 E N -0.341 119.816 120.200 -0.072 0.000 2.401 201 E HA -0.100 4.249 4.350 -0.001 0.000 0.199 201 E C 1.465 178.042 176.600 -0.038 0.000 1.023 201 E CA 0.631 56.972 56.400 -0.097 0.000 0.859 201 E CB 0.068 29.752 29.700 -0.027 0.000 0.780 201 E HN 0.372 nan 8.360 nan 0.000 0.523 202 I N 0.103 120.669 120.570 -0.007 0.000 4.433 202 I HA -0.027 4.143 4.170 -0.001 0.000 0.322 202 I C 0.694 176.838 176.117 0.045 0.000 1.284 202 I CA -0.065 61.250 61.300 0.025 0.000 1.269 202 I CB 0.383 38.399 38.000 0.026 0.000 1.219 202 I HN 0.013 nan 8.210 nan 0.000 0.436 203 Q N 1.422 121.235 119.800 0.022 0.000 2.368 203 Q HA 0.200 4.539 4.340 -0.001 0.000 0.237 203 Q C -0.054 175.964 176.000 0.031 0.000 0.987 203 Q CA -0.419 55.392 55.803 0.012 0.000 0.896 203 Q CB 0.673 29.402 28.738 -0.016 0.000 1.241 203 Q HN -0.002 nan 8.270 nan 0.000 0.485 204 N N 1.355 120.021 118.700 -0.056 0.000 2.469 204 N HA 0.023 4.763 4.740 -0.001 0.000 0.239 204 N C 0.318 175.734 175.510 -0.157 0.000 1.053 204 N CA -0.354 52.573 53.050 -0.206 0.000 0.937 204 N CB 1.431 39.577 38.487 -0.569 0.000 1.163 204 N HN 0.670 nan 8.380 nan 0.000 0.509 205 V N 1.233 121.110 119.914 -0.060 0.000 3.444 205 V HA 0.090 4.209 4.120 -0.001 0.000 0.271 205 V C 0.307 176.360 176.094 -0.067 0.000 1.188 205 V CA 0.181 62.453 62.300 -0.046 0.000 1.168 205 V CB -1.303 30.516 31.823 -0.008 0.000 0.810 205 V HN 0.689 nan 8.190 nan 0.000 0.500 206 K N 1.528 121.850 120.400 -0.129 0.000 5.230 206 K HA -0.172 4.148 4.320 -0.001 0.000 0.331 206 K C 0.953 177.512 176.600 -0.070 0.000 0.863 206 K CA 0.708 56.891 56.287 -0.173 0.000 1.030 206 K CB -1.490 30.888 32.500 -0.203 0.000 1.845 206 K HN 0.916 nan 8.250 nan 0.000 0.404 207 S N 0.213 115.936 115.700 0.038 0.000 2.511 207 S HA 0.079 4.549 4.470 -0.001 0.000 0.214 207 S C 0.212 174.961 174.600 0.248 0.000 0.997 207 S CA 0.171 58.459 58.200 0.147 0.000 0.908 207 S CB -0.070 63.255 63.200 0.207 0.000 0.803 207 S HN 0.554 nan 8.310 nan 0.000 0.504 208 Y N -0.756 119.603 120.300 0.099 0.000 2.615 208 Y HA 0.796 5.346 4.550 -0.001 0.000 0.341 208 Y C -1.577 174.373 175.900 0.083 0.000 1.089 208 Y CA -1.638 56.530 58.100 0.113 0.000 1.049 208 Y CB 0.844 39.413 38.460 0.181 0.000 1.296 208 Y HN -0.060 nan 8.280 nan 0.000 0.470 209 D N 1.794 122.270 120.400 0.127 0.000 2.404 209 D HA 0.233 4.872 4.640 -0.001 0.000 0.267 209 D C -1.841 174.550 176.300 0.151 0.000 1.194 209 D CA 0.095 54.103 54.000 0.014 0.000 0.910 209 D CB 0.337 41.145 40.800 0.013 0.000 1.090 209 D HN 0.715 nan 8.370 nan 0.000 0.511 210 D N 2.709 123.258 120.400 0.249 0.000 2.452 210 D HA 0.089 4.729 4.640 -0.001 0.000 0.226 210 D C 0.172 176.645 176.300 0.287 0.000 1.366 210 D CA -0.309 53.859 54.000 0.280 0.000 0.986 210 D CB 1.384 42.380 40.800 0.326 0.000 1.420 210 D HN 0.015 nan 8.370 nan 0.000 0.583 211 D N 1.013 121.516 120.400 0.171 0.000 2.221 211 D HA -0.127 4.512 4.640 -0.001 0.000 0.204 211 D C 1.925 178.333 176.300 0.180 0.000 0.982 211 D CA 1.442 55.530 54.000 0.147 0.000 0.857 211 D CB 0.100 40.955 40.800 0.091 0.000 0.934 211 D HN 0.556 nan 8.370 nan 0.000 0.475 212 T N -2.096 112.585 114.554 0.210 0.000 3.148 212 T HA 0.068 4.418 4.350 -0.001 0.000 0.253 212 T C 0.703 175.548 174.700 0.242 0.000 1.134 212 T CA -0.131 62.110 62.100 0.235 0.000 1.051 212 T CB -0.028 68.998 68.868 0.264 0.000 0.959 212 T HN -0.187 nan 8.240 nan 0.000 0.525 213 V N 4.059 124.120 119.914 0.245 0.000 2.304 213 V HA 0.374 4.494 4.120 -0.001 0.000 0.269 213 V C -2.293 173.937 176.094 0.227 0.000 1.036 213 V CA -2.155 60.224 62.300 0.132 0.000 0.840 213 V CB 0.825 32.660 31.823 0.020 0.000 1.036 213 V HN 0.297 nan 8.190 nan 0.000 0.466 214 P HA 0.034 nan 4.420 nan 0.000 0.266 214 P C -0.743 176.697 177.300 0.234 0.000 1.195 214 P CA -0.057 63.142 63.100 0.165 0.000 0.768 214 P CB 0.300 32.045 31.700 0.075 0.000 0.838 215 Y N 3.060 123.457 120.300 0.162 0.000 2.377 215 Y HA 0.252 4.802 4.550 -0.001 0.000 0.330 215 Y C -0.269 175.671 175.900 0.067 0.000 1.108 215 Y CA -0.087 58.107 58.100 0.156 0.000 1.308 215 Y CB 0.549 39.082 38.460 0.122 0.000 1.216 215 Y HN 0.050 nan 8.280 nan 0.000 0.518 216 V N 7.501 127.097 119.914 -0.530 0.000 2.350 216 V HA 0.210 4.330 4.120 -0.001 0.000 0.276 216 V C -0.092 175.667 176.094 -0.559 0.000 1.028 216 V CA -1.242 60.818 62.300 -0.400 0.000 0.860 216 V CB 0.989 32.651 31.823 -0.269 0.000 0.990 216 V HN 0.624 nan 8.190 nan 0.000 0.453 217 K N 5.543 125.814 120.400 -0.215 0.000 2.315 217 K HA 0.365 4.685 4.320 -0.001 0.000 0.291 217 K C -0.524 176.039 176.600 -0.061 0.000 1.074 217 K CA -0.300 55.953 56.287 -0.056 0.000 0.936 217 K CB 0.253 32.808 32.500 0.091 0.000 1.049 217 K HN 0.588 nan 8.250 nan 0.000 0.471 218 L N 4.129 125.313 121.223 -0.066 0.000 2.380 218 L HA 0.071 4.410 4.340 -0.001 0.000 0.273 218 L C 1.639 178.518 176.870 0.014 0.000 1.138 218 L CA -0.410 54.412 54.840 -0.031 0.000 0.832 218 L CB 0.775 42.824 42.059 -0.017 0.000 1.124 218 L HN 0.633 nan 8.230 nan 0.000 0.454 219 E N 1.377 121.584 120.200 0.012 0.000 2.051 219 E HA -0.041 4.308 4.350 -0.001 0.000 0.189 219 E C 0.578 177.208 176.600 0.051 0.000 0.979 219 E CA 1.043 57.456 56.400 0.023 0.000 0.803 219 E CB 0.312 30.014 29.700 0.004 0.000 0.761 219 E HN 0.776 nan 8.360 nan 0.000 0.451 220 S N -1.109 114.624 115.700 0.056 0.000 2.720 220 S HA 0.588 5.058 4.470 -0.001 0.000 0.287 220 S C -0.840 173.848 174.600 0.145 0.000 1.168 220 S CA -0.941 57.310 58.200 0.085 0.000 0.832 220 S CB 1.654 64.850 63.200 -0.007 0.000 1.166 220 S HN 0.228 nan 8.310 nan 0.000 0.493 221 Y N -1.237 119.060 120.300 -0.004 0.000 2.728 221 Y HA 0.817 5.367 4.550 -0.001 0.000 0.330 221 Y C -1.023 174.891 175.900 0.022 0.000 1.234 221 Y CA -1.353 56.743 58.100 -0.006 0.000 1.070 221 Y CB 0.858 39.319 38.460 0.002 0.000 1.300 221 Y HN 0.733 nan 8.280 nan 0.000 0.467 222 R N 1.054 121.607 120.500 0.089 0.000 2.637 222 R HA 0.409 4.748 4.340 -0.001 0.000 0.291 222 R C -1.536 174.919 176.300 0.258 0.000 0.963 222 R CA -0.794 55.308 56.100 0.003 0.000 0.901 222 R CB 1.651 31.965 30.300 0.025 0.000 1.160 222 R HN 1.117 nan 8.270 nan 0.000 0.457 223 H N -0.261 118.877 119.070 0.114 0.000 2.985 223 H HA 0.508 5.063 4.556 -0.001 0.000 0.360 223 H C -0.938 174.506 175.328 0.193 0.000 1.221 223 H CA -0.848 55.392 56.048 0.320 0.000 1.121 223 H CB 1.038 31.010 29.762 0.351 0.000 1.854 223 H HN 0.284 nan 8.280 nan 0.000 0.551 224 L N 1.438 122.813 121.223 0.254 0.000 2.416 224 L HA 0.352 4.691 4.340 -0.001 0.000 0.262 224 L C 0.752 177.769 176.870 0.246 0.000 1.093 224 L CA -0.758 54.106 54.840 0.040 0.000 0.801 224 L CB 1.744 43.703 42.059 -0.167 0.000 1.191 224 L HN 0.814 nan 8.230 nan 0.000 0.459 225 V N -3.956 116.032 119.914 0.123 0.000 3.451 225 V HA 0.401 4.520 4.120 -0.001 0.000 0.288 225 V C -0.284 175.904 176.094 0.157 0.000 1.502 225 V CA 0.010 62.427 62.300 0.195 0.000 1.026 225 V CB 0.739 32.639 31.823 0.127 0.000 0.840 225 V HN 0.778 nan 8.190 nan 0.000 0.437 226 D N -0.021 120.422 120.400 0.071 0.000 2.643 226 D HA 0.299 4.939 4.640 -0.001 0.000 0.283 226 D C -0.963 175.157 176.300 -0.299 0.000 1.242 226 D CA -0.624 53.375 54.000 -0.002 0.000 0.863 226 D CB 1.760 42.536 40.800 -0.039 0.000 1.382 226 D HN 0.027 nan 8.370 nan 0.000 0.444 227 N N 0.890 119.318 118.700 -0.453 0.000 2.440 227 N HA 0.107 4.846 4.740 -0.001 0.000 0.265 227 N C -1.598 173.492 175.510 -0.701 0.000 1.239 227 N CA -1.025 51.433 53.050 -0.988 0.000 0.909 227 N CB 1.103 39.330 38.487 -0.434 0.000 1.066 227 N HN 0.198 nan 8.380 nan 0.000 0.474 228 P HA 0.046 nan 4.420 nan 0.000 0.223 228 P C -0.163 176.841 177.300 -0.494 0.000 1.151 228 P CA 0.341 63.167 63.100 -0.457 0.000 0.787 228 P CB -0.009 31.600 31.700 -0.153 0.000 0.788 229 C N -2.617 116.433 119.300 -0.417 0.000 4.588 229 C HA -0.139 4.320 4.460 -0.001 0.000 0.295 229 C C 0.184 174.976 174.990 -0.330 0.000 1.316 229 C CA -0.634 58.200 59.018 -0.308 0.000 2.041 229 C CB -3.505 24.062 27.740 -0.288 0.000 1.224 229 C HN 0.145 nan 8.230 nan 0.000 0.779 230 F N 0.469 120.373 119.950 -0.076 0.000 2.379 230 F HA 0.642 5.169 4.527 -0.001 0.000 0.332 230 F C 0.457 176.253 175.800 -0.008 0.000 1.096 230 F CA -0.693 57.287 58.000 -0.033 0.000 1.105 230 F CB 0.555 39.548 39.000 -0.012 0.000 1.189 230 F HN 0.126 nan 8.300 nan 0.000 0.515 231 L N 4.935 126.266 121.223 0.180 0.000 2.307 231 L HA 0.603 4.943 4.340 -0.001 0.000 0.284 231 L C -1.581 175.336 176.870 0.077 0.000 1.023 231 L CA -0.891 54.008 54.840 0.098 0.000 0.810 231 L CB 1.511 43.596 42.059 0.043 0.000 1.231 231 L HN 0.651 nan 8.230 nan 0.000 0.423 232 L N 5.046 126.296 121.223 0.045 0.000 2.595 232 L HA 0.399 4.738 4.340 -0.001 0.000 0.259 232 L C -0.624 176.229 176.870 -0.028 0.000 1.033 232 L CA -0.236 54.605 54.840 0.000 0.000 0.901 232 L CB 1.117 43.175 42.059 -0.000 0.000 1.151 232 L HN 0.560 nan 8.230 nan 0.000 0.453 233 D N 2.690 123.068 120.400 -0.036 0.000 2.371 233 D HA 0.465 5.105 4.640 -0.001 0.000 0.242 233 D C 0.187 176.442 176.300 -0.075 0.000 1.218 233 D CA 0.481 54.457 54.000 -0.041 0.000 0.945 233 D CB 1.751 42.538 40.800 -0.022 0.000 1.137 233 D HN 0.733 nan 8.370 nan 0.000 0.464 234 A N 0.186 122.963 122.820 -0.072 0.000 2.540 234 A HA 0.439 4.759 4.320 -0.001 0.000 0.239 234 A C 1.404 178.953 177.584 -0.057 0.000 1.061 234 A CA 0.653 52.626 52.037 -0.107 0.000 0.758 234 A CB -0.461 18.525 19.000 -0.024 0.000 0.991 234 A HN 1.021 nan 8.150 nan 0.000 0.502 235 G N 1.527 110.281 108.800 -0.076 0.000 2.175 235 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.265 235 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.265 235 G C 0.922 175.771 174.900 -0.086 0.000 0.979 235 G CA 0.901 45.967 45.100 -0.056 0.000 0.663 235 G HN 1.982 nan 8.290 nan 0.000 0.533 236 G N -0.691 108.047 108.800 -0.103 0.000 2.569 236 G HA2 0.546 4.506 3.960 -0.001 0.000 0.249 236 G HA3 0.546 4.506 3.960 -0.001 0.000 0.249 236 G C -0.060 174.751 174.900 -0.149 0.000 1.216 236 G CA -0.313 44.720 45.100 -0.112 0.000 0.845 236 G HN 0.708 nan 8.290 nan 0.000 0.568 237 I N 0.739 121.214 120.570 -0.158 0.000 2.533 237 I HA 0.504 4.674 4.170 -0.001 0.000 0.290 237 I C 0.440 176.450 176.117 -0.178 0.000 1.056 237 I CA -0.753 60.439 61.300 -0.181 0.000 1.057 237 I CB 2.285 40.180 38.000 -0.175 0.000 1.240 237 I HN 0.636 nan 8.210 nan 0.000 0.423 238 G N 4.510 113.186 108.800 -0.207 0.000 2.481 238 G HA2 0.665 4.624 3.960 -0.001 0.000 0.315 238 G HA3 0.665 4.624 3.960 -0.001 0.000 0.315 238 G C -1.317 173.452 174.900 -0.218 0.000 1.231 238 G CA -0.463 44.506 45.100 -0.218 0.000 0.968 238 G HN 0.295 nan 8.290 nan 0.000 0.482 239 V N 2.061 121.853 119.914 -0.204 0.000 2.350 239 V HA 0.427 4.546 4.120 -0.001 0.000 0.285 239 V C -0.067 175.836 176.094 -0.319 0.000 1.014 239 V CA -0.490 61.692 62.300 -0.196 0.000 0.831 239 V CB 0.910 32.700 31.823 -0.056 0.000 1.000 239 V HN 0.539 nan 8.190 nan 0.000 0.433 240 L N 3.702 124.637 121.223 -0.481 0.000 2.331 240 L HA 0.855 5.194 4.340 -0.001 0.000 0.275 240 L C 0.341 176.837 176.870 -0.623 0.000 1.022 240 L CA 0.119 54.485 54.840 -0.789 0.000 0.812 240 L CB 1.954 43.058 42.059 -1.592 0.000 1.257 240 L HN 0.775 nan 8.230 nan 0.000 0.435 241 S N 0.359 115.779 115.700 -0.465 0.000 3.241 241 S HA 0.571 5.041 4.470 -0.001 0.000 0.305 241 S C -2.114 172.149 174.600 -0.562 0.000 1.234 241 S CA -0.417 57.522 58.200 -0.435 0.000 1.238 241 S CB 0.719 63.804 63.200 -0.192 0.000 1.504 241 S HN 0.363 nan 8.310 nan 0.000 0.508 242 Y N 0.618 121.001 120.300 0.139 0.000 2.470 242 Y HA 0.738 5.287 4.550 -0.001 0.000 0.341 242 Y C 0.187 176.073 175.900 -0.024 0.000 1.021 242 Y CA -0.500 57.661 58.100 0.103 0.000 1.025 242 Y CB 1.674 40.193 38.460 0.099 0.000 1.266 242 Y HN 0.803 nan 8.280 nan 0.000 0.448 243 A N 0.802 123.695 122.820 0.122 0.000 2.371 243 A HA 0.460 4.780 4.320 -0.001 0.000 0.257 243 A C -0.185 177.368 177.584 -0.052 0.000 1.089 243 A CA -0.255 51.716 52.037 -0.110 0.000 0.794 243 A CB -0.553 18.406 19.000 -0.069 0.000 1.029 243 A HN 1.105 nan 8.150 nan 0.000 0.488 244 H N 0.706 119.754 119.070 -0.035 0.000 2.776 244 H HA -0.188 4.367 4.556 -0.001 0.000 0.300 244 H C 0.340 175.727 175.328 0.099 0.000 1.161 244 H CA 1.121 57.176 56.048 0.012 0.000 1.147 244 H CB -2.158 27.653 29.762 0.083 0.000 1.366 244 H HN 0.965 nan 8.280 nan 0.000 0.397 245 H N -3.097 116.052 119.070 0.130 0.000 3.010 245 H HA -0.197 4.358 4.556 -0.001 0.000 0.272 245 H C 0.357 175.718 175.328 0.055 0.000 1.151 245 H CA 0.986 57.090 56.048 0.093 0.000 1.159 245 H CB -1.262 28.541 29.762 0.068 0.000 1.295 245 H HN 0.597 nan 8.280 nan 0.000 0.344 246 N N 1.101 119.901 118.700 0.167 0.000 2.457 246 N HA 0.113 4.852 4.740 -0.001 0.000 0.250 246 N C 1.070 176.568 175.510 -0.020 0.000 0.982 246 N CA -0.226 52.876 53.050 0.086 0.000 0.941 246 N CB 0.584 39.153 38.487 0.137 0.000 1.120 246 N HN 0.252 nan 8.380 nan 0.000 0.505 247 I N 2.609 123.039 120.570 -0.234 0.000 2.700 247 I HA -0.116 4.053 4.170 -0.001 0.000 0.261 247 I C 0.735 176.756 176.117 -0.159 0.000 1.219 247 I CA 1.461 62.424 61.300 -0.563 0.000 1.463 247 I CB 0.141 37.824 38.000 -0.529 0.000 1.092 247 I HN 0.379 nan 8.210 nan 0.000 0.452 248 D N 1.086 121.462 120.400 -0.040 0.000 2.347 248 D HA -0.042 4.598 4.640 -0.001 0.000 0.215 248 D C 0.447 176.787 176.300 0.067 0.000 0.976 248 D CA 0.744 54.748 54.000 0.007 0.000 0.884 248 D CB -0.023 40.777 40.800 -0.000 0.000 0.915 248 D HN 0.572 nan 8.370 nan 0.000 0.526 249 E N 1.137 121.429 120.200 0.152 0.000 2.561 249 E HA 0.215 4.564 4.350 -0.001 0.000 0.225 249 E C -2.471 174.288 176.600 0.265 0.000 1.035 249 E CA -1.864 54.642 56.400 0.177 0.000 0.904 249 E CB 1.346 31.161 29.700 0.192 0.000 1.291 249 E HN 0.036 nan 8.360 nan 0.000 0.444 250 P HA 0.045 nan 4.420 nan 0.000 0.266 250 P C -0.935 176.499 177.300 0.223 0.000 1.195 250 P CA 0.116 63.281 63.100 0.107 0.000 0.768 250 P CB 1.019 32.534 31.700 -0.309 0.000 0.838 251 A N 2.956 125.963 122.820 0.312 0.000 2.594 251 A HA 0.622 4.941 4.320 -0.001 0.000 0.295 251 A C -1.566 176.100 177.584 0.137 0.000 1.071 251 A CA -0.781 51.411 52.037 0.257 0.000 0.685 251 A CB 0.984 20.058 19.000 0.123 0.000 1.285 251 A HN 0.553 nan 8.150 nan 0.000 0.405 252 L N 0.909 122.114 121.223 -0.030 0.000 2.275 252 L HA 0.569 4.909 4.340 -0.001 0.000 0.288 252 L C 0.200 176.965 176.870 -0.175 0.000 1.046 252 L CA -0.301 54.379 54.840 -0.267 0.000 0.805 252 L CB 1.040 42.735 42.059 -0.608 0.000 1.193 252 L HN 0.864 nan 8.230 nan 0.000 0.426 253 E N 4.819 124.912 120.200 -0.179 0.000 2.259 253 E HA 0.274 4.623 4.350 -0.001 0.000 0.281 253 E C -1.079 175.453 176.600 -0.113 0.000 1.027 253 E CA -0.576 55.750 56.400 -0.123 0.000 0.838 253 E CB 0.954 30.590 29.700 -0.108 0.000 1.066 253 E HN 0.638 nan 8.360 nan 0.000 0.401 254 L N 4.373 125.543 121.223 -0.088 0.000 2.356 254 L HA 0.362 4.701 4.340 -0.001 0.000 0.282 254 L C 0.017 176.840 176.870 -0.078 0.000 1.132 254 L CA -0.586 54.205 54.840 -0.082 0.000 0.923 254 L CB 0.473 42.491 42.059 -0.068 0.000 1.278 254 L HN 0.494 nan 8.230 nan 0.000 0.436 255 A N 2.560 125.333 122.820 -0.079 0.000 2.289 255 A HA 0.665 4.984 4.320 -0.001 0.000 0.298 255 A C 0.702 178.217 177.584 -0.115 0.000 1.208 255 A CA -0.165 51.841 52.037 -0.052 0.000 0.845 255 A CB 0.708 19.735 19.000 0.046 0.000 1.125 255 A HN 0.662 nan 8.150 nan 0.000 0.517 256 G N 1.840 110.564 108.800 -0.126 0.000 2.611 256 G HA2 0.430 4.390 3.960 -0.001 0.000 0.273 256 G HA3 0.430 4.390 3.960 -0.001 0.000 0.273 256 G C -0.793 173.930 174.900 -0.296 0.000 1.305 256 G CA -0.596 44.365 45.100 -0.231 0.000 1.010 256 G HN 0.535 nan 8.290 nan 0.000 0.509 257 P HA 0.016 nan 4.420 nan 0.000 0.220 257 P C -0.174 176.968 177.300 -0.263 0.000 1.148 257 P CA 1.078 63.895 63.100 -0.473 0.000 0.803 257 P CB -0.070 31.266 31.700 -0.606 0.000 0.782 258 F N -2.730 117.273 119.950 0.088 0.000 2.601 258 F HA 0.543 5.070 4.527 -0.001 0.000 0.309 258 F C -0.513 175.337 175.800 0.083 0.000 1.089 258 F CA -2.018 56.052 58.000 0.116 0.000 0.940 258 F CB 0.827 39.870 39.000 0.073 0.000 1.273 258 F HN -0.464 nan 8.300 nan 0.000 0.450 259 V N 1.411 121.506 119.914 0.303 0.000 2.649 259 V HA 0.328 4.448 4.120 -0.001 0.000 0.292 259 V C 0.145 176.341 176.094 0.170 0.000 1.055 259 V CA -0.365 62.040 62.300 0.175 0.000 1.023 259 V CB 1.140 33.019 31.823 0.092 0.000 0.992 259 V HN 0.863 nan 8.190 nan 0.000 0.480 260 S N 5.301 121.078 115.700 0.129 0.000 2.554 260 S HA 0.473 4.943 4.470 -0.001 0.000 0.278 260 S C -2.259 172.386 174.600 0.074 0.000 1.242 260 S CA -0.852 57.407 58.200 0.099 0.000 1.051 260 S CB 1.220 64.475 63.200 0.090 0.000 0.986 260 S HN 0.671 nan 8.310 nan 0.000 0.502 261 P HA 0.149 nan 4.420 nan 0.000 0.268 261 P C -1.993 175.345 177.300 0.064 0.000 1.208 261 P CA -1.172 61.958 63.100 0.050 0.000 0.777 261 P CB -0.228 31.490 31.700 0.030 0.000 0.875 262 P HA -0.268 nan 4.420 nan 0.000 0.219 262 P C 1.266 178.608 177.300 0.071 0.000 1.161 262 P CA 1.894 65.049 63.100 0.091 0.000 0.909 262 P CB -0.183 31.534 31.700 0.029 0.000 0.793 263 E N -0.642 119.584 120.200 0.042 0.000 2.511 263 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 263 E C 0.986 177.609 176.600 0.038 0.000 1.066 263 E CA 1.037 57.459 56.400 0.035 0.000 0.871 263 E CB -0.594 29.119 29.700 0.021 0.000 0.863 263 E HN 0.314 nan 8.360 nan 0.000 0.520 264 E N 0.676 120.902 120.200 0.044 0.000 2.526 264 E HA 0.104 4.454 4.350 -0.001 0.000 0.208 264 E C 0.020 176.650 176.600 0.049 0.000 0.997 264 E CA -0.203 56.222 56.400 0.041 0.000 0.961 264 E CB 0.677 30.398 29.700 0.034 0.000 1.030 264 E HN 0.382 nan 8.360 nan 0.000 0.483 265 E N 1.309 121.546 120.200 0.061 0.000 2.418 265 E HA 0.094 4.443 4.350 -0.001 0.000 0.261 265 E C -0.617 176.005 176.600 0.036 0.000 1.070 265 E CA 0.274 56.706 56.400 0.053 0.000 0.931 265 E CB 0.644 30.389 29.700 0.074 0.000 0.954 265 E HN -0.181 nan 8.360 nan 0.000 0.439 266 S N 3.277 118.980 115.700 0.005 0.000 2.577 266 S HA 0.244 4.713 4.470 -0.001 0.000 0.294 266 S C -0.582 173.963 174.600 -0.092 0.000 1.161 266 S CA -0.503 57.682 58.200 -0.025 0.000 1.143 266 S CB 1.065 64.249 63.200 -0.027 0.000 0.991 266 S HN 0.442 nan 8.310 nan 0.000 0.475 267 Q N 1.597 121.350 119.800 -0.078 0.000 2.379 267 Q HA 0.358 4.697 4.340 -0.001 0.000 0.278 267 Q C -1.145 174.839 176.000 -0.028 0.000 1.068 267 Q CA -0.747 54.965 55.803 -0.152 0.000 0.816 267 Q CB 1.616 30.278 28.738 -0.128 0.000 1.387 267 Q HN 0.761 nan 8.270 nan 0.000 0.413 268 H N -0.159 118.983 119.070 0.120 0.000 2.679 268 H HA 0.307 4.863 4.556 -0.001 0.000 0.369 268 H C 0.562 176.035 175.328 0.241 0.000 1.178 268 H CA -0.020 56.119 56.048 0.153 0.000 1.419 268 H CB 0.732 30.579 29.762 0.141 0.000 1.458 268 H HN 0.753 nan 8.280 nan 0.000 0.605 269 G N 0.640 109.602 108.800 0.271 0.000 2.594 269 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.243 269 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.243 269 G C -0.156 174.689 174.900 -0.092 0.000 1.229 269 G CA -0.441 44.745 45.100 0.143 0.000 0.843 269 G HN 0.618 nan 8.290 nan 0.000 0.578 270 D N -1.261 118.921 120.400 -0.364 0.000 2.358 270 D HA 0.460 5.100 4.640 -0.001 0.000 0.244 270 D C 0.755 176.896 176.300 -0.266 0.000 1.163 270 D CA 0.585 54.176 54.000 -0.681 0.000 0.945 270 D CB 1.188 41.699 40.800 -0.482 0.000 1.152 270 D HN 0.498 nan 8.370 nan 0.000 0.451 271 V N 0.000 119.784 119.914 -0.217 0.000 2.409 271 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 271 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 271 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556