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 1b7g_1_O DATA FIRST_RESID 1 DATA SEQUENCE MVNVAVNGYG TIGKRVADAI IKQPDMKLVG VAKTSPNYEA FIAHRRGIRI DATA SEQUENCE YVPQQSIKKF EESGIPVAGT VEDLIKTSDI VVDTTPNGVG AQYKPIYLQL DATA SEQUENCE QRNAIFQGGE KAEVADISFS ALcNYNEALG KKYIRVVSCN TTALLRTIcT DATA SEQUENCE VNKVSKVEKV RATIVRRAAD QKEVKKGPIN SLVPDPATVP SHHAKDVNSV DATA SEQUENCE IRNLDIATMA VIAPTTLMHM HFINITLKDK VEKKDILSVL ENTPRIVLIS DATA SEQUENCE SKYDAEATAE LVEVARDLKR DRNDIPEVMI FSDSIYVKDD EVMLMYAVHQ DATA SEQUENCE ESIVVPENID AIRASMKLMS AEDSMRITNE SLGILKGYLI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 V N 3.324 123.218 119.914 -0.034 0.000 2.350 2 V HA 0.441 4.561 4.120 -0.000 0.000 0.276 2 V C -1.055 175.008 176.094 -0.051 0.000 1.028 2 V CA -0.337 61.935 62.300 -0.047 0.000 0.860 2 V CB 1.052 32.843 31.823 -0.053 0.000 0.990 2 V HN 0.512 nan 8.190 nan 0.000 0.453 3 N N 5.197 123.862 118.700 -0.058 0.000 2.422 3 N HA 0.368 5.108 4.740 -0.000 0.000 0.264 3 N C -0.691 174.768 175.510 -0.086 0.000 1.063 3 N CA -0.034 52.978 53.050 -0.062 0.000 0.959 3 N CB 1.686 40.137 38.487 -0.060 0.000 1.087 3 N HN 0.411 nan 8.380 nan 0.000 0.483 4 V N 1.035 120.899 119.914 -0.084 0.000 2.495 4 V HA 0.703 4.823 4.120 -0.000 0.000 0.298 4 V C 0.224 176.249 176.094 -0.114 0.000 1.031 4 V CA -1.128 61.107 62.300 -0.108 0.000 0.871 4 V CB 1.475 33.242 31.823 -0.095 0.000 0.988 4 V HN 0.682 nan 8.190 nan 0.000 0.432 5 A N 4.049 126.775 122.820 -0.157 0.000 2.303 5 A HA 0.858 5.177 4.320 -0.000 0.000 0.317 5 A C -0.621 176.871 177.584 -0.153 0.000 1.149 5 A CA -0.552 51.382 52.037 -0.172 0.000 0.822 5 A CB 1.404 20.265 19.000 -0.232 0.000 1.131 5 A HN 0.748 nan 8.150 nan 0.000 0.493 6 V N 2.996 122.847 119.914 -0.105 0.000 2.350 6 V HA 0.260 4.380 4.120 -0.000 0.000 0.285 6 V C -0.325 175.730 176.094 -0.065 0.000 1.014 6 V CA -0.795 61.463 62.300 -0.070 0.000 0.831 6 V CB 1.242 33.074 31.823 0.014 0.000 1.000 6 V HN 0.861 nan 8.190 nan 0.000 0.433 7 N N 3.906 122.540 118.700 -0.111 0.000 2.462 7 N HA 0.555 5.295 4.740 -0.000 0.000 0.242 7 N C 0.180 175.652 175.510 -0.063 0.000 1.010 7 N CA 0.838 53.809 53.050 -0.131 0.000 0.939 7 N CB 1.133 39.480 38.487 -0.234 0.000 1.127 7 N HN 1.091 nan 8.380 nan 0.000 0.509 8 G N 3.302 112.103 108.800 0.002 0.000 2.721 8 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.462 8 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.462 8 G C -0.985 173.975 174.900 0.100 0.000 1.062 8 G CA -0.786 44.346 45.100 0.054 0.000 1.233 8 G HN 0.576 nan 8.290 nan 0.000 0.545 9 Y N 2.722 123.025 120.300 0.005 0.000 2.623 9 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 9 Y C 1.128 177.033 175.900 0.009 0.000 1.292 9 Y CA 0.822 58.928 58.100 0.011 0.000 1.840 9 Y CB -0.185 38.291 38.460 0.026 0.000 1.865 9 Y HN 0.672 nan 8.280 nan 0.000 0.440 10 G N 0.421 109.157 108.800 -0.106 0.000 3.135 10 G HA2 0.086 4.046 3.960 -0.000 0.000 0.159 10 G HA3 0.086 4.046 3.960 -0.000 0.000 0.159 10 G C 0.818 175.625 174.900 -0.156 0.000 1.244 10 G CA 0.067 45.110 45.100 -0.094 0.000 0.965 10 G HN 0.227 nan 8.290 nan 0.000 0.599 11 T N 0.948 115.454 114.554 -0.080 0.000 2.635 11 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 11 T C 2.391 177.034 174.700 -0.095 0.000 1.040 11 T CA 1.473 63.529 62.100 -0.073 0.000 1.156 11 T CB -0.201 68.648 68.868 -0.030 0.000 0.863 11 T HN 0.202 nan 8.240 nan 0.000 0.430 12 I N 1.264 121.791 120.570 -0.072 0.000 2.233 12 I HA 0.035 4.204 4.170 -0.000 0.000 0.243 12 I C 2.967 179.029 176.117 -0.090 0.000 1.093 12 I CA 1.237 62.500 61.300 -0.063 0.000 1.380 12 I CB -2.037 35.947 38.000 -0.026 0.000 1.067 12 I HN 0.306 nan 8.210 nan 0.000 0.413 13 G N 2.490 111.228 108.800 -0.104 0.000 2.476 13 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 13 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 13 G C 1.679 176.450 174.900 -0.214 0.000 1.164 13 G CA 1.310 46.347 45.100 -0.105 0.000 0.768 13 G HN 0.561 nan 8.290 nan 0.000 0.560 14 K N 0.368 120.449 120.400 -0.531 0.000 2.074 14 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 14 K C 2.433 178.897 176.600 -0.227 0.000 1.048 14 K CA 1.409 57.251 56.287 -0.741 0.000 0.926 14 K CB -0.329 31.599 32.500 -0.953 0.000 0.713 14 K HN 0.265 nan 8.250 nan 0.000 0.444 15 R N 0.694 121.105 120.500 -0.147 0.000 2.119 15 R HA 0.037 4.377 4.340 -0.000 0.000 0.222 15 R C 2.329 178.610 176.300 -0.033 0.000 1.088 15 R CA 0.825 56.889 56.100 -0.060 0.000 0.984 15 R CB -0.162 30.111 30.300 -0.044 0.000 0.884 15 R HN 0.010 nan 8.270 nan 0.000 0.447 16 V N 0.979 120.868 119.914 -0.041 0.000 2.548 16 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 16 V C 2.335 178.428 176.094 -0.002 0.000 1.055 16 V CA 1.805 64.092 62.300 -0.022 0.000 1.065 16 V CB -0.415 31.389 31.823 -0.032 0.000 0.681 16 V HN 0.374 nan 8.190 nan 0.000 0.462 17 A N 0.046 122.881 122.820 0.025 0.000 1.877 17 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 17 A C 1.988 179.609 177.584 0.061 0.000 1.186 17 A CA 2.040 54.123 52.037 0.075 0.000 0.620 17 A CB -0.611 18.511 19.000 0.202 0.000 0.822 17 A HN 0.507 nan 8.150 nan 0.000 0.443 18 D N 0.023 120.456 120.400 0.054 0.000 2.144 18 D HA -0.037 4.603 4.640 -0.000 0.000 0.199 18 D C 2.170 178.485 176.300 0.024 0.000 0.984 18 D CA 1.487 55.512 54.000 0.043 0.000 0.834 18 D CB -0.375 40.448 40.800 0.038 0.000 0.955 18 D HN 0.426 nan 8.370 nan 0.000 0.465 19 A N 0.370 123.198 122.820 0.014 0.000 1.969 19 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 19 A C 2.322 179.909 177.584 0.004 0.000 1.169 19 A CA 0.655 52.697 52.037 0.008 0.000 0.635 19 A CB -0.592 18.411 19.000 0.005 0.000 0.810 19 A HN 0.192 nan 8.150 nan 0.000 0.445 20 I N -0.195 120.376 120.570 0.002 0.000 2.226 20 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 20 I C 2.189 178.305 176.117 -0.001 0.000 1.100 20 I CA 1.219 62.515 61.300 -0.006 0.000 1.374 20 I CB -0.278 37.716 38.000 -0.011 0.000 1.057 20 I HN 0.309 nan 8.210 nan 0.000 0.413 21 I N 0.653 121.229 120.570 0.009 0.000 2.286 21 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 21 I C 2.093 178.214 176.117 0.006 0.000 1.115 21 I CA 1.511 62.817 61.300 0.010 0.000 1.392 21 I CB -0.378 37.634 38.000 0.019 0.000 1.065 21 I HN 0.180 nan 8.210 nan 0.000 0.418 22 K N 0.187 120.591 120.400 0.007 0.000 2.486 22 K HA 0.001 4.321 4.320 -0.000 0.000 0.194 22 K C 0.359 176.960 176.600 0.002 0.000 1.033 22 K CA 0.175 56.465 56.287 0.005 0.000 1.004 22 K CB 0.088 32.592 32.500 0.007 0.000 0.798 22 K HN 0.228 nan 8.250 nan 0.000 0.495 23 Q N 0.741 120.541 119.800 -0.001 0.000 2.293 23 Q HA 0.080 4.420 4.340 -0.000 0.000 0.251 23 Q C -1.658 174.339 176.000 -0.004 0.000 0.930 23 Q CA -2.078 53.724 55.803 -0.002 0.000 0.893 23 Q CB 0.779 29.514 28.738 -0.005 0.000 1.215 23 Q HN -0.010 nan 8.270 nan 0.000 0.425 24 P HA -0.090 nan 4.420 nan 0.000 0.225 24 P C 0.119 177.415 177.300 -0.006 0.000 1.156 24 P CA 0.990 64.087 63.100 -0.005 0.000 0.787 24 P CB 0.478 32.176 31.700 -0.004 0.000 0.802 25 D N -1.771 118.625 120.400 -0.007 0.000 2.440 25 D HA 0.140 4.780 4.640 -0.000 0.000 0.216 25 D C 0.530 176.821 176.300 -0.015 0.000 1.150 25 D CA 0.023 54.017 54.000 -0.010 0.000 0.832 25 D CB -0.148 40.648 40.800 -0.007 0.000 0.992 25 D HN 0.181 nan 8.370 nan 0.000 0.502 26 M N 0.356 119.946 119.600 -0.016 0.000 2.619 26 M HA 0.379 4.859 4.480 -0.000 0.000 0.297 26 M C -0.802 175.486 176.300 -0.020 0.000 1.229 26 M CA -0.881 54.405 55.300 -0.023 0.000 0.860 26 M CB 3.487 36.071 32.600 -0.026 0.000 1.741 26 M HN -0.171 nan 8.290 nan 0.000 0.462 27 K N 1.631 122.016 120.400 -0.025 0.000 2.468 27 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 27 K C -1.803 174.784 176.600 -0.022 0.000 0.932 27 K CA -0.879 55.397 56.287 -0.018 0.000 0.794 27 K CB 2.305 34.797 32.500 -0.015 0.000 1.241 27 K HN 0.613 nan 8.250 nan 0.000 0.428 28 L N 4.797 126.013 121.223 -0.012 0.000 2.369 28 L HA 0.080 4.420 4.340 -0.000 0.000 0.279 28 L C 0.501 177.367 176.870 -0.006 0.000 1.108 28 L CA 0.245 55.079 54.840 -0.010 0.000 0.852 28 L CB 1.165 43.230 42.059 0.010 0.000 1.169 28 L HN 0.735 nan 8.230 nan 0.000 0.452 29 V N 4.782 124.680 119.914 -0.026 0.000 2.488 29 V HA 0.339 4.459 4.120 -0.000 0.000 0.246 29 V C 1.212 177.327 176.094 0.035 0.000 1.046 29 V CA 1.260 63.549 62.300 -0.019 0.000 1.053 29 V CB -0.787 30.987 31.823 -0.082 0.000 0.679 29 V HN 1.041 nan 8.190 nan 0.000 0.458 30 G N -1.144 107.663 108.800 0.012 0.000 2.321 30 G HA2 0.447 4.407 3.960 -0.000 0.000 0.298 30 G HA3 0.447 4.407 3.960 -0.000 0.000 0.298 30 G C -1.568 173.351 174.900 0.031 0.000 1.385 30 G CA 0.037 45.205 45.100 0.112 0.000 0.856 30 G HN 0.707 nan 8.290 nan 0.000 0.584 31 V N -2.629 117.332 119.914 0.079 0.000 2.914 31 V HA 1.003 5.123 4.120 -0.000 0.000 0.314 31 V C 0.166 176.290 176.094 0.049 0.000 1.084 31 V CA -0.387 61.937 62.300 0.040 0.000 0.963 31 V CB 1.462 33.313 31.823 0.046 0.000 1.025 31 V HN 2.458 nan 8.190 nan 0.000 0.432 32 A N 2.656 125.489 122.820 0.022 0.000 2.330 32 A HA 0.961 5.281 4.320 -0.000 0.000 0.327 32 A C -0.468 177.135 177.584 0.030 0.000 1.155 32 A CA -0.661 51.379 52.037 0.005 0.000 0.803 32 A CB 1.627 20.596 19.000 -0.051 0.000 1.208 32 A HN 1.240 nan 8.150 nan 0.000 0.477 33 K N 0.707 121.107 120.400 0.000 0.000 2.546 33 K HA 0.567 4.887 4.320 -0.000 0.000 0.264 33 K C 0.093 176.731 176.600 0.064 0.000 0.937 33 K CA -0.127 56.203 56.287 0.072 0.000 0.833 33 K CB 1.449 34.030 32.500 0.136 0.000 1.378 33 K HN 0.426 nan 8.250 nan 0.000 0.432 34 T N 0.007 114.649 114.554 0.146 0.000 3.033 34 T HA 0.159 4.509 4.350 -0.000 0.000 0.248 34 T C -0.098 174.792 174.700 0.317 0.000 1.040 34 T CA 0.348 62.553 62.100 0.174 0.000 1.133 34 T CB 0.123 69.071 68.868 0.133 0.000 0.895 34 T HN 0.531 nan 8.240 nan 0.000 0.465 35 S N 2.858 118.729 115.700 0.285 0.000 2.509 35 S HA 0.420 4.890 4.470 -0.000 0.000 0.297 35 S C -2.616 172.067 174.600 0.139 0.000 1.118 35 S CA -1.329 56.992 58.200 0.202 0.000 1.074 35 S CB 1.645 64.900 63.200 0.091 0.000 1.038 35 S HN 0.132 nan 8.310 nan 0.000 0.498 36 P HA 0.148 nan 4.420 nan 0.000 0.212 36 P C -0.526 176.660 177.300 -0.190 0.000 1.816 36 P CA -0.368 62.410 63.100 -0.537 0.000 0.944 36 P CB -0.501 30.580 31.700 -1.033 0.000 1.896 37 N N 1.102 119.762 118.700 -0.065 0.000 2.381 37 N HA -0.098 4.642 4.740 -0.000 0.000 0.289 37 N C 1.355 176.873 175.510 0.014 0.000 1.288 37 N CA -0.427 52.601 53.050 -0.037 0.000 0.960 37 N CB -0.238 38.191 38.487 -0.097 0.000 1.116 37 N HN 0.156 nan 8.380 nan 0.000 0.557 38 Y N -1.944 118.409 120.300 0.087 0.000 2.333 38 Y HA 0.056 4.606 4.550 -0.000 0.000 0.290 38 Y C 1.881 177.918 175.900 0.229 0.000 1.144 38 Y CA 1.131 59.315 58.100 0.140 0.000 1.228 38 Y CB -0.602 37.908 38.460 0.083 0.000 0.985 38 Y HN 0.549 nan 8.280 nan 0.000 0.542 39 E N 1.078 121.096 120.200 -0.303 0.000 2.047 39 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 39 E C 2.514 179.254 176.600 0.234 0.000 0.987 39 E CA 1.110 57.524 56.400 0.024 0.000 0.799 39 E CB -0.297 29.377 29.700 -0.042 0.000 0.752 39 E HN 0.587 nan 8.360 nan 0.000 0.449 40 A N 0.797 123.717 122.820 0.165 0.000 1.902 40 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 40 A C 1.990 179.687 177.584 0.189 0.000 1.181 40 A CA 1.140 53.273 52.037 0.159 0.000 0.623 40 A CB -0.770 18.371 19.000 0.235 0.000 0.818 40 A HN 0.333 nan 8.150 nan 0.000 0.443 41 F N 0.893 120.892 119.950 0.081 0.000 2.065 41 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 41 F C 2.026 177.901 175.800 0.124 0.000 1.112 41 F CA 1.957 60.021 58.000 0.108 0.000 1.212 41 F CB -0.343 38.717 39.000 0.101 0.000 0.975 41 F HN 0.198 nan 8.300 nan 0.000 0.476 42 I N -0.047 120.641 120.570 0.196 0.000 2.286 42 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 42 I C 2.619 178.749 176.117 0.023 0.000 1.115 42 I CA 1.048 62.402 61.300 0.089 0.000 1.392 42 I CB -1.015 37.127 38.000 0.236 0.000 1.065 42 I HN 0.257 nan 8.210 nan 0.000 0.418 43 A N 0.482 123.325 122.820 0.039 0.000 1.858 43 A HA -0.302 4.018 4.320 -0.000 0.000 0.216 43 A C 2.243 179.779 177.584 -0.079 0.000 1.190 43 A CA 2.094 54.084 52.037 -0.079 0.000 0.617 43 A CB -0.983 17.738 19.000 -0.466 0.000 0.827 43 A HN 0.494 nan 8.150 nan 0.000 0.443 44 H N 0.143 119.118 119.070 -0.158 0.000 2.319 44 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 44 H C 2.129 177.345 175.328 -0.187 0.000 1.097 44 H CA 2.256 58.211 56.048 -0.155 0.000 1.285 44 H CB -0.250 29.430 29.762 -0.136 0.000 1.368 44 H HN 0.434 nan 8.280 nan 0.000 0.495 45 R N -0.098 120.109 120.500 -0.487 0.000 2.152 45 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 45 R C 2.150 178.273 176.300 -0.295 0.000 1.117 45 R CA 1.261 57.063 56.100 -0.497 0.000 0.981 45 R CB -0.045 29.971 30.300 -0.472 0.000 0.870 45 R HN 0.360 nan 8.270 nan 0.000 0.451 46 R N -0.380 120.009 120.500 -0.184 0.000 2.313 46 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 46 R C 0.836 177.077 176.300 -0.098 0.000 0.958 46 R CA 0.560 56.597 56.100 -0.104 0.000 1.047 46 R CB 0.523 30.802 30.300 -0.034 0.000 0.955 46 R HN 0.413 nan 8.270 nan 0.000 0.481 47 G N 1.291 110.005 108.800 -0.143 0.000 2.157 47 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 47 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 47 G C 0.210 175.092 174.900 -0.028 0.000 0.979 47 G CA -0.338 44.709 45.100 -0.087 0.000 0.650 47 G HN 0.243 nan 8.290 nan 0.000 0.529 48 I N 1.428 121.980 120.570 -0.030 0.000 2.471 48 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 48 I C 1.259 177.372 176.117 -0.006 0.000 1.079 48 I CA -0.414 60.873 61.300 -0.022 0.000 1.398 48 I CB 0.560 38.518 38.000 -0.070 0.000 1.403 48 I HN 0.044 nan 8.210 nan 0.000 0.530 49 R N 6.746 127.254 120.500 0.014 0.000 2.401 49 R HA 0.394 4.734 4.340 -0.000 0.000 0.299 49 R C -0.677 175.608 176.300 -0.025 0.000 1.064 49 R CA -0.087 56.003 56.100 -0.018 0.000 1.000 49 R CB 0.419 30.749 30.300 0.050 0.000 0.973 49 R HN 0.529 nan 8.270 nan 0.000 0.438 50 I N 4.185 124.659 120.570 -0.160 0.000 2.339 50 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 50 I C -0.703 175.227 176.117 -0.312 0.000 0.994 50 I CA -0.771 60.431 61.300 -0.163 0.000 1.191 50 I CB 0.883 38.778 38.000 -0.174 0.000 1.343 50 I HN 0.397 nan 8.210 nan 0.000 0.458 51 Y N 5.021 125.188 120.300 -0.221 0.000 2.409 51 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 51 Y C 0.007 175.745 175.900 -0.269 0.000 1.033 51 Y CA -0.897 57.079 58.100 -0.207 0.000 1.094 51 Y CB 1.862 40.248 38.460 -0.124 0.000 1.210 51 Y HN 0.161 nan 8.280 nan 0.000 0.456 52 V N 3.794 123.625 119.914 -0.138 0.000 2.789 52 V HA 0.454 4.574 4.120 -0.000 0.000 0.311 52 V C -2.475 173.591 176.094 -0.046 0.000 1.073 52 V CA -2.688 59.492 62.300 -0.201 0.000 0.921 52 V CB 2.327 33.889 31.823 -0.435 0.000 1.009 52 V HN 0.543 nan 8.190 nan 0.000 0.426 53 P HA 0.042 nan 4.420 nan 0.000 0.264 53 P C 0.713 178.030 177.300 0.030 0.000 1.193 53 P CA 0.380 63.513 63.100 0.055 0.000 0.763 53 P CB 0.479 32.228 31.700 0.083 0.000 0.810 54 Q N 3.350 123.169 119.800 0.032 0.000 2.124 54 Q HA -0.346 3.994 4.340 -0.000 0.000 0.215 54 Q C 1.315 177.327 176.000 0.021 0.000 1.015 54 Q CA 2.132 57.948 55.803 0.022 0.000 0.890 54 Q CB -0.196 28.554 28.738 0.021 0.000 0.966 54 Q HN 0.526 nan 8.270 nan 0.000 0.412 55 Q N -0.937 118.877 119.800 0.024 0.000 2.488 55 Q HA -0.027 4.313 4.340 -0.000 0.000 0.211 55 Q C 1.319 177.342 176.000 0.039 0.000 0.967 55 Q CA 1.023 56.841 55.803 0.025 0.000 0.926 55 Q CB 0.408 29.157 28.738 0.018 0.000 0.992 55 Q HN 0.267 nan 8.270 nan 0.000 0.506 56 S N -0.398 115.331 115.700 0.048 0.000 2.526 56 S HA 0.164 4.634 4.470 -0.000 0.000 0.220 56 S C 1.657 176.317 174.600 0.098 0.000 1.017 56 S CA -0.357 57.890 58.200 0.079 0.000 0.930 56 S CB 0.360 63.617 63.200 0.096 0.000 0.856 56 S HN 0.261 nan 8.310 nan 0.000 0.497 57 I N 3.333 123.935 120.570 0.053 0.000 2.113 57 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 57 I C 2.507 178.682 176.117 0.096 0.000 1.064 57 I CA 1.677 63.006 61.300 0.048 0.000 1.320 57 I CB -0.570 37.434 38.000 0.007 0.000 1.028 57 I HN 0.431 nan 8.210 nan 0.000 0.406 58 K N 1.218 121.660 120.400 0.071 0.000 2.057 58 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 58 K C 2.128 178.775 176.600 0.078 0.000 1.050 58 K CA 1.371 57.696 56.287 0.064 0.000 0.935 58 K CB -0.374 32.150 32.500 0.040 0.000 0.715 58 K HN 0.075 nan 8.250 nan 0.000 0.439 59 K N 1.117 121.568 120.400 0.086 0.000 2.057 59 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 59 K C 1.862 178.515 176.600 0.088 0.000 1.049 59 K CA 1.070 57.400 56.287 0.072 0.000 0.931 59 K CB -0.464 32.075 32.500 0.066 0.000 0.714 59 K HN 0.184 nan 8.250 nan 0.000 0.440 60 F N 1.827 121.779 119.950 0.003 0.000 2.126 60 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 60 F C 1.663 177.457 175.800 -0.011 0.000 1.096 60 F CA 1.811 59.810 58.000 -0.002 0.000 1.255 60 F CB -0.006 38.990 39.000 -0.006 0.000 0.997 60 F HN 0.168 nan 8.300 nan 0.000 0.479 61 E N -0.244 120.089 120.200 0.222 0.000 2.338 61 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 61 E C 1.844 178.461 176.600 0.029 0.000 1.007 61 E CA 0.815 57.287 56.400 0.120 0.000 0.849 61 E CB -0.212 29.545 29.700 0.096 0.000 0.774 61 E HN 0.604 nan 8.360 nan 0.000 0.506 62 E N 0.469 120.673 120.200 0.006 0.000 2.265 62 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 62 E C 2.086 178.659 176.600 -0.045 0.000 0.996 62 E CA 1.246 57.636 56.400 -0.016 0.000 0.832 62 E CB -0.000 29.690 29.700 -0.017 0.000 0.756 62 E HN 0.187 nan 8.360 nan 0.000 0.491 63 S N -0.914 114.728 115.700 -0.096 0.000 2.489 63 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 63 S C 1.758 176.330 174.600 -0.048 0.000 0.995 63 S CA 0.536 58.667 58.200 -0.114 0.000 0.934 63 S CB 0.296 63.342 63.200 -0.257 0.000 0.771 63 S HN 0.380 nan 8.310 nan 0.000 0.522 64 G N 0.892 109.676 108.800 -0.027 0.000 2.175 64 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 64 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 64 G C -0.007 174.892 174.900 -0.002 0.000 0.982 64 G CA 0.085 45.190 45.100 0.007 0.000 0.641 64 G HN 0.584 nan 8.290 nan 0.000 0.527 65 I N 3.458 124.010 120.570 -0.030 0.000 2.352 65 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 65 I C -1.421 174.658 176.117 -0.063 0.000 1.036 65 I CA -2.148 59.097 61.300 -0.091 0.000 1.336 65 I CB 1.120 39.112 38.000 -0.013 0.000 1.407 65 I HN -0.063 nan 8.210 nan 0.000 0.497 66 P HA 0.093 nan 4.420 nan 0.000 0.271 66 P C -0.717 176.488 177.300 -0.159 0.000 1.218 66 P CA -0.130 62.867 63.100 -0.171 0.000 0.780 66 P CB 1.100 32.673 31.700 -0.212 0.000 0.901 67 V N 2.410 122.232 119.914 -0.153 0.000 2.357 67 V HA 0.315 4.435 4.120 -0.000 0.000 0.284 67 V C 1.419 177.317 176.094 -0.326 0.000 1.018 67 V CA -0.188 61.955 62.300 -0.261 0.000 0.841 67 V CB 0.853 32.550 31.823 -0.211 0.000 0.991 67 V HN 0.696 nan 8.190 nan 0.000 0.437 68 A N 3.739 126.223 122.820 -0.560 0.000 2.066 68 A HA 0.572 4.892 4.320 -0.000 0.000 0.218 68 A C 1.139 178.386 177.584 -0.561 0.000 1.157 68 A CA 1.217 52.836 52.037 -0.697 0.000 0.670 68 A CB -0.179 18.117 19.000 -1.173 0.000 0.804 68 A HN 1.417 nan 8.150 nan 0.000 0.453 69 G N -2.273 106.285 108.800 -0.404 0.000 2.327 69 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 69 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 69 G C -0.162 174.819 174.900 0.135 0.000 1.290 69 G CA -0.029 45.071 45.100 -0.001 0.000 0.857 69 G HN 0.792 nan 8.290 nan 0.000 0.520 70 T N -1.982 112.664 114.554 0.155 0.000 2.732 70 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 70 T C 1.623 176.413 174.700 0.150 0.000 0.993 70 T CA 0.438 62.607 62.100 0.115 0.000 0.966 70 T CB 1.153 70.067 68.868 0.077 0.000 1.047 70 T HN 0.965 nan 8.240 nan 0.000 0.527 71 V N 1.004 120.979 119.914 0.102 0.000 2.427 71 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 71 V C 2.796 178.915 176.094 0.041 0.000 1.051 71 V CA 1.915 64.253 62.300 0.063 0.000 1.048 71 V CB -1.218 30.681 31.823 0.126 0.000 0.666 71 V HN 0.838 nan 8.190 nan 0.000 0.456 72 E N 0.393 120.643 120.200 0.084 0.000 2.085 72 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 72 E C 1.970 178.585 176.600 0.024 0.000 0.994 72 E CA 1.531 57.972 56.400 0.069 0.000 0.801 72 E CB -0.374 29.366 29.700 0.067 0.000 0.743 72 E HN 0.572 nan 8.360 nan 0.000 0.453 73 D N -0.051 120.369 120.400 0.035 0.000 2.092 73 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 73 D C 1.983 178.217 176.300 -0.110 0.000 0.994 73 D CA 0.804 54.822 54.000 0.030 0.000 0.828 73 D CB -0.403 40.491 40.800 0.157 0.000 0.963 73 D HN 0.103 nan 8.370 nan 0.000 0.450 74 L N 0.949 121.972 121.223 -0.333 0.000 2.042 74 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 74 L C 2.167 178.837 176.870 -0.334 0.000 1.076 74 L CA 1.404 55.822 54.840 -0.705 0.000 0.749 74 L CB -0.569 40.914 42.059 -0.961 0.000 0.893 74 L HN 0.014 nan 8.230 nan 0.000 0.432 75 I N -0.524 119.942 120.570 -0.174 0.000 2.142 75 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 75 I C 2.496 178.574 176.117 -0.065 0.000 1.078 75 I CA 1.627 62.880 61.300 -0.078 0.000 1.343 75 I CB -0.425 37.620 38.000 0.075 0.000 1.046 75 I HN 0.228 nan 8.210 nan 0.000 0.405 76 K N 0.167 120.543 120.400 -0.040 0.000 2.063 76 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 76 K C 2.026 178.599 176.600 -0.046 0.000 1.048 76 K CA 1.958 58.230 56.287 -0.024 0.000 0.928 76 K CB -0.296 32.202 32.500 -0.003 0.000 0.713 76 K HN 0.329 nan 8.250 nan 0.000 0.442 77 T N 0.918 115.428 114.554 -0.074 0.000 2.951 77 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 77 T C 1.081 175.729 174.700 -0.087 0.000 1.073 77 T CA 0.800 62.857 62.100 -0.072 0.000 1.134 77 T CB -0.079 68.740 68.868 -0.081 0.000 0.884 77 T HN 0.324 nan 8.240 nan 0.000 0.479 78 S N 1.241 116.870 115.700 -0.119 0.000 2.652 78 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 78 S C 0.377 174.914 174.600 -0.105 0.000 1.243 78 S CA -0.830 57.297 58.200 -0.122 0.000 0.999 78 S CB 0.977 64.078 63.200 -0.166 0.000 0.973 78 S HN 0.031 nan 8.310 nan 0.000 0.544 79 D N -0.085 120.252 120.400 -0.105 0.000 2.305 79 D HA 0.306 4.946 4.640 -0.000 0.000 0.206 79 D C 0.317 176.533 176.300 -0.141 0.000 0.974 79 D CA 0.687 54.625 54.000 -0.103 0.000 0.871 79 D CB 0.110 40.857 40.800 -0.089 0.000 0.947 79 D HN 0.582 nan 8.370 nan 0.000 0.516 80 I N -0.011 120.456 120.570 -0.172 0.000 2.785 80 I HA 0.135 4.305 4.170 -0.000 0.000 0.293 80 I C -1.925 174.026 176.117 -0.277 0.000 1.446 80 I CA -0.654 60.507 61.300 -0.232 0.000 1.028 80 I CB 2.158 40.027 38.000 -0.218 0.000 1.349 80 I HN -0.423 nan 8.210 nan 0.000 0.438 81 V N 6.937 126.613 119.914 -0.397 0.000 2.459 81 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 81 V C -0.308 175.520 176.094 -0.443 0.000 1.029 81 V CA -0.696 61.330 62.300 -0.457 0.000 0.874 81 V CB 1.642 33.023 31.823 -0.737 0.000 0.985 81 V HN 0.432 nan 8.190 nan 0.000 0.438 82 V N 3.969 123.693 119.914 -0.315 0.000 2.320 82 V HA 0.229 4.348 4.120 -0.000 0.000 0.265 82 V C 0.155 176.109 176.094 -0.233 0.000 1.048 82 V CA -0.296 61.851 62.300 -0.256 0.000 0.865 82 V CB 1.042 32.768 31.823 -0.162 0.000 1.043 82 V HN 0.889 nan 8.190 nan 0.000 0.474 83 D N 4.402 124.636 120.400 -0.278 0.000 2.316 83 D HA 0.175 4.815 4.640 -0.000 0.000 0.245 83 D C 0.703 176.988 176.300 -0.026 0.000 1.171 83 D CA -0.081 53.831 54.000 -0.147 0.000 0.856 83 D CB 1.707 42.422 40.800 -0.141 0.000 1.090 83 D HN 0.648 nan 8.370 nan 0.000 0.476 84 T N -0.172 114.378 114.554 -0.006 0.000 3.415 84 T HA 0.169 4.519 4.350 -0.000 0.000 0.282 84 T C 0.738 175.466 174.700 0.046 0.000 1.007 84 T CA -0.604 61.510 62.100 0.023 0.000 0.958 84 T CB -0.207 68.658 68.868 -0.005 0.000 1.171 84 T HN 0.328 nan 8.240 nan 0.000 0.500 85 T N 0.442 115.042 114.554 0.077 0.000 2.788 85 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 85 T C -2.531 172.229 174.700 0.100 0.000 1.007 85 T CA -1.344 60.815 62.100 0.098 0.000 1.005 85 T CB -0.120 68.840 68.868 0.154 0.000 1.012 85 T HN 0.047 nan 8.240 nan 0.000 0.530 86 P HA 0.173 nan 4.420 nan 0.000 0.270 86 P C -0.243 177.099 177.300 0.069 0.000 1.223 86 P CA -0.520 62.624 63.100 0.073 0.000 0.785 86 P CB 0.192 31.931 31.700 0.066 0.000 0.923 87 N N 1.056 119.784 118.700 0.046 0.000 2.356 87 N HA 0.136 4.876 4.740 -0.000 0.000 0.252 87 N C 1.647 177.170 175.510 0.020 0.000 1.241 87 N CA 1.559 54.624 53.050 0.025 0.000 0.861 87 N CB -0.315 38.169 38.487 -0.005 0.000 1.075 87 N HN 0.799 nan 8.380 nan 0.000 0.461 88 G N -0.076 108.730 108.800 0.010 0.000 2.268 88 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.240 88 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.240 88 G C 0.896 175.809 174.900 0.021 0.000 1.010 88 G CA 0.344 45.442 45.100 -0.004 0.000 0.618 88 G HN 0.427 nan 8.290 nan 0.000 0.516 89 V N 1.680 121.637 119.914 0.072 0.000 2.719 89 V HA 0.166 4.286 4.120 -0.000 0.000 0.252 89 V C 2.968 179.189 176.094 0.212 0.000 1.065 89 V CA 2.598 64.973 62.300 0.125 0.000 1.086 89 V CB -0.709 31.214 31.823 0.166 0.000 0.700 89 V HN 0.712 nan 8.190 nan 0.000 0.467 90 G N 0.238 109.174 108.800 0.227 0.000 2.418 90 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.217 90 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.217 90 G C 1.733 176.753 174.900 0.200 0.000 1.158 90 G CA 0.996 46.331 45.100 0.391 0.000 0.771 90 G HN 0.590 nan 8.290 nan 0.000 0.545 91 A N 0.209 123.012 122.820 -0.029 0.000 2.019 91 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 91 A C 2.310 179.836 177.584 -0.097 0.000 1.164 91 A CA 1.775 53.734 52.037 -0.129 0.000 0.644 91 A CB -0.291 18.629 19.000 -0.132 0.000 0.805 91 A HN 0.482 nan 8.150 nan 0.000 0.449 92 Q N -2.022 117.733 119.800 -0.074 0.000 2.172 92 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 92 Q C 1.461 177.287 176.000 -0.290 0.000 0.964 92 Q CA 1.386 57.083 55.803 -0.177 0.000 0.855 92 Q CB -0.180 28.438 28.738 -0.200 0.000 0.918 92 Q HN 0.848 nan 8.270 nan 0.000 0.444 93 Y N 0.444 120.647 120.300 -0.163 0.000 2.519 93 Y HA -0.069 4.481 4.550 -0.000 0.000 0.287 93 Y C 2.168 177.711 175.900 -0.594 0.000 1.128 93 Y CA 0.606 58.452 58.100 -0.423 0.000 1.282 93 Y CB 0.217 38.357 38.460 -0.534 0.000 1.027 93 Y HN -0.051 nan 8.280 nan 0.000 0.551 94 K N 1.561 121.902 120.400 -0.098 0.000 2.034 94 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 94 K C -0.896 175.623 176.600 -0.135 0.000 1.051 94 K CA 1.983 58.248 56.287 -0.036 0.000 0.931 94 K CB -1.515 30.926 32.500 -0.099 0.000 0.715 94 K HN 0.133 nan 8.250 nan 0.000 0.446 95 P HA -0.139 nan 4.420 nan 0.000 0.216 95 P C 1.387 178.641 177.300 -0.077 0.000 1.150 95 P CA 1.472 64.509 63.100 -0.104 0.000 0.837 95 P CB -0.065 31.572 31.700 -0.106 0.000 0.786 96 I N -1.654 118.837 120.570 -0.132 0.000 2.179 96 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 96 I C 2.551 178.706 176.117 0.064 0.000 1.088 96 I CA 1.478 62.741 61.300 -0.063 0.000 1.357 96 I CB -0.993 36.956 38.000 -0.084 0.000 1.051 96 I HN -0.138 nan 8.210 nan 0.000 0.409 97 Y N 0.668 121.043 120.300 0.126 0.000 2.224 97 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 97 Y C 2.368 178.367 175.900 0.166 0.000 1.146 97 Y CA 0.863 59.051 58.100 0.147 0.000 1.182 97 Y CB -1.139 37.452 38.460 0.218 0.000 0.983 97 Y HN 0.112 nan 8.280 nan 0.000 0.524 98 L N -0.063 121.301 121.223 0.235 0.000 2.056 98 L HA -0.241 4.099 4.340 -0.000 0.000 0.207 98 L C 2.638 179.588 176.870 0.133 0.000 1.078 98 L CA 1.852 56.805 54.840 0.188 0.000 0.749 98 L CB -0.597 41.498 42.059 0.061 0.000 0.901 98 L HN 0.311 nan 8.230 nan 0.000 0.433 99 Q N 0.021 119.874 119.800 0.088 0.000 2.172 99 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 99 Q C 1.720 177.763 176.000 0.071 0.000 0.964 99 Q CA 1.357 57.196 55.803 0.060 0.000 0.855 99 Q CB -0.227 28.529 28.738 0.031 0.000 0.918 99 Q HN 0.489 nan 8.270 nan 0.000 0.444 100 L N 0.649 121.932 121.223 0.100 0.000 2.629 100 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 100 L C -0.072 176.853 176.870 0.093 0.000 1.151 100 L CA -0.139 54.756 54.840 0.092 0.000 0.924 100 L CB -0.267 41.855 42.059 0.106 0.000 1.137 100 L HN 0.291 nan 8.230 nan 0.000 0.457 101 Q N 1.059 120.927 119.800 0.113 0.000 2.439 101 Q HA -0.185 4.155 4.340 -0.000 0.000 0.325 101 Q C -0.466 175.574 176.000 0.067 0.000 1.372 101 Q CA 0.591 56.452 55.803 0.097 0.000 0.909 101 Q CB -0.957 27.813 28.738 0.053 0.000 1.167 101 Q HN 0.358 nan 8.270 nan 0.000 0.418 102 R N 0.866 121.431 120.500 0.107 0.000 2.561 102 R HA 0.374 4.714 4.340 -0.000 0.000 0.297 102 R C -0.151 176.100 176.300 -0.081 0.000 0.969 102 R CA -1.148 54.948 56.100 -0.007 0.000 0.879 102 R CB 1.155 31.436 30.300 -0.031 0.000 1.178 102 R HN 0.116 nan 8.270 nan 0.000 0.445 103 N N 0.778 119.322 118.700 -0.259 0.000 2.416 103 N HA 0.320 5.060 4.740 -0.000 0.000 0.246 103 N C -0.571 174.683 175.510 -0.427 0.000 1.260 103 N CA 0.398 53.153 53.050 -0.491 0.000 0.897 103 N CB 0.744 38.997 38.487 -0.390 0.000 1.110 103 N HN 0.664 nan 8.380 nan 0.000 0.439 104 A N 1.117 123.677 122.820 -0.433 0.000 2.549 104 A HA 0.601 4.921 4.320 -0.000 0.000 0.297 104 A C -1.355 176.017 177.584 -0.353 0.000 1.061 104 A CA -0.649 51.129 52.037 -0.431 0.000 0.690 104 A CB 1.082 19.725 19.000 -0.595 0.000 1.287 104 A HN 0.428 nan 8.150 nan 0.000 0.402 105 I N 1.796 122.097 120.570 -0.448 0.000 2.354 105 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 105 I C -0.914 175.028 176.117 -0.291 0.000 0.989 105 I CA -0.358 60.776 61.300 -0.276 0.000 1.188 105 I CB 0.398 38.253 38.000 -0.240 0.000 1.342 105 I HN 0.518 nan 8.210 nan 0.000 0.457 106 F N 3.568 123.531 119.950 0.022 0.000 2.541 106 F HA 0.509 5.036 4.527 0.000 0.000 0.331 106 F C 0.762 176.583 175.800 0.035 0.000 1.057 106 F CA -0.816 57.213 58.000 0.049 0.000 0.975 106 F CB 0.860 39.910 39.000 0.083 0.000 1.246 106 F HN 0.324 nan 8.300 nan 0.000 0.484 107 Q N 0.146 120.097 119.800 0.253 0.000 2.212 107 Q HA 0.290 4.630 4.340 -0.000 0.000 0.238 107 Q C 1.217 177.294 176.000 0.127 0.000 0.955 107 Q CA -0.098 55.794 55.803 0.148 0.000 0.906 107 Q CB 0.992 29.794 28.738 0.107 0.000 1.215 107 Q HN 0.910 nan 8.270 nan 0.000 0.478 108 G N 0.469 109.331 108.800 0.102 0.000 2.527 108 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 108 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 108 G C 1.055 175.964 174.900 0.015 0.000 1.117 108 G CA 0.809 45.955 45.100 0.077 0.000 0.759 108 G HN 0.661 nan 8.290 nan 0.000 0.556 109 G N -0.375 108.429 108.800 0.006 0.000 2.650 109 G HA2 0.101 4.061 3.960 -0.000 0.000 0.214 109 G HA3 0.101 4.061 3.960 -0.000 0.000 0.214 109 G C 0.680 175.543 174.900 -0.062 0.000 1.136 109 G CA -0.114 44.955 45.100 -0.051 0.000 0.789 109 G HN 0.313 nan 8.290 nan 0.000 0.536 110 E N 0.727 120.909 120.200 -0.029 0.000 2.349 110 E HA 0.246 4.596 4.350 -0.000 0.000 0.262 110 E C 0.061 176.607 176.600 -0.090 0.000 1.088 110 E CA -0.222 56.139 56.400 -0.066 0.000 0.899 110 E CB 0.955 30.602 29.700 -0.087 0.000 1.044 110 E HN 0.179 nan 8.360 nan 0.000 0.420 111 K N 0.510 120.844 120.400 -0.111 0.000 2.355 111 K HA 0.167 4.487 4.320 -0.000 0.000 0.270 111 K C 1.046 177.593 176.600 -0.089 0.000 1.003 111 K CA 0.058 56.287 56.287 -0.095 0.000 0.957 111 K CB 0.645 33.088 32.500 -0.095 0.000 0.939 111 K HN 0.522 nan 8.250 nan 0.000 0.482 112 A N 2.544 125.333 122.820 -0.052 0.000 1.978 112 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 112 A C 1.909 179.466 177.584 -0.045 0.000 1.170 112 A CA 1.904 53.924 52.037 -0.028 0.000 0.636 112 A CB -0.607 18.392 19.000 -0.001 0.000 0.810 112 A HN 0.952 nan 8.150 nan 0.000 0.448 113 E N -0.146 120.015 120.200 -0.064 0.000 2.401 113 E HA -0.099 4.251 4.350 -0.000 0.000 0.199 113 E C 1.514 178.039 176.600 -0.124 0.000 1.023 113 E CA 1.121 57.478 56.400 -0.072 0.000 0.859 113 E CB -0.401 29.258 29.700 -0.068 0.000 0.780 113 E HN 0.287 nan 8.360 nan 0.000 0.523 114 V N 0.523 120.312 119.914 -0.208 0.000 2.759 114 V HA -0.018 4.102 4.120 -0.000 0.000 0.256 114 V C 1.017 176.916 176.094 -0.326 0.000 1.080 114 V CA 1.300 63.364 62.300 -0.394 0.000 1.101 114 V CB -0.212 31.208 31.823 -0.672 0.000 0.698 114 V HN 0.505 nan 8.190 nan 0.000 0.477 115 A N -0.966 121.791 122.820 -0.105 0.000 2.347 115 A HA 0.538 4.858 4.320 -0.000 0.000 0.301 115 A C 0.443 178.098 177.584 0.117 0.000 1.163 115 A CA -0.027 52.081 52.037 0.118 0.000 0.860 115 A CB 0.692 19.799 19.000 0.179 0.000 1.367 115 A HN 0.289 nan 8.150 nan 0.000 0.461 116 D N -0.606 119.902 120.400 0.180 0.000 2.354 116 D HA 0.250 4.890 4.640 -0.000 0.000 0.209 116 D C 0.019 176.375 176.300 0.095 0.000 1.015 116 D CA 0.965 55.041 54.000 0.127 0.000 0.867 116 D CB 0.670 41.550 40.800 0.133 0.000 0.933 116 D HN 0.397 nan 8.370 nan 0.000 0.520 117 I N -0.533 120.102 120.570 0.109 0.000 2.897 117 I HA 0.094 4.264 4.170 -0.000 0.000 0.299 117 I C -1.336 174.858 176.117 0.129 0.000 1.527 117 I CA -0.345 61.016 61.300 0.101 0.000 0.979 117 I CB 2.084 40.142 38.000 0.097 0.000 1.360 117 I HN -0.324 nan 8.210 nan 0.000 0.495 118 S N 3.942 119.718 115.700 0.126 0.000 2.690 118 S HA 0.728 5.198 4.470 -0.000 0.000 0.291 118 S C -1.181 173.553 174.600 0.223 0.000 1.138 118 S CA -0.380 57.915 58.200 0.159 0.000 1.013 118 S CB 1.666 64.935 63.200 0.115 0.000 1.053 118 S HN 0.395 nan 8.310 nan 0.000 0.539 119 F N 0.640 120.620 119.950 0.050 0.000 2.613 119 F HA 0.669 5.196 4.527 -0.000 0.000 0.310 119 F C -0.714 175.118 175.800 0.053 0.000 1.085 119 F CA -0.282 57.745 58.000 0.045 0.000 0.945 119 F CB 1.845 40.866 39.000 0.034 0.000 1.298 119 F HN 0.480 nan 8.300 nan 0.000 0.455 120 S N 2.999 118.398 115.700 -0.502 0.000 2.649 120 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 120 S C 0.242 174.368 174.600 -0.790 0.000 1.176 120 S CA 0.052 57.996 58.200 -0.425 0.000 0.988 120 S CB 1.328 64.445 63.200 -0.140 0.000 1.071 120 S HN 1.125 nan 8.310 nan 0.000 0.478 121 A N 3.945 126.372 122.820 -0.654 0.000 1.940 121 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 121 A C 1.582 179.042 177.584 -0.207 0.000 1.176 121 A CA 1.440 53.244 52.037 -0.388 0.000 0.631 121 A CB -0.513 18.526 19.000 0.065 0.000 0.814 121 A HN 0.710 nan 8.150 nan 0.000 0.446 122 L N -1.222 119.907 121.223 -0.157 0.000 2.551 122 L HA -0.073 4.267 4.340 -0.000 0.000 0.228 122 L C 1.801 178.603 176.870 -0.113 0.000 1.153 122 L CA 1.034 55.806 54.840 -0.113 0.000 0.851 122 L CB -0.416 41.589 42.059 -0.091 0.000 0.959 122 L HN 0.566 nan 8.230 nan 0.000 0.451 123 c N -1.027 117.481 118.600 -0.153 0.000 2.544 123 c HA 0.276 4.846 4.570 -0.000 0.000 0.475 123 c C 1.301 175.332 174.090 -0.098 0.000 1.360 123 c CA 0.061 56.324 56.329 -0.110 0.000 2.555 123 c CB -0.126 42.327 42.510 -0.096 0.000 3.012 123 c HN 0.677 nan 8.230 nan 0.000 0.552 124 N N -0.225 118.382 118.700 -0.156 0.000 2.598 124 N HA 0.040 4.780 4.740 -0.000 0.000 0.295 124 N C 0.180 175.668 175.510 -0.036 0.000 1.729 124 N CA -0.368 52.638 53.050 -0.074 0.000 0.877 124 N CB -1.047 37.408 38.487 -0.053 0.000 1.405 124 N HN 0.479 nan 8.380 nan 0.000 0.491 125 Y N 2.129 122.328 120.300 -0.168 0.000 2.128 125 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 125 Y C 1.505 177.455 175.900 0.084 0.000 1.154 125 Y CA 1.979 60.096 58.100 0.028 0.000 1.149 125 Y CB -0.194 38.290 38.460 0.039 0.000 0.976 125 Y HN 0.105 nan 8.280 nan 0.000 0.505 126 N N 0.587 119.454 118.700 0.279 0.000 2.149 126 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 126 N C 1.544 177.096 175.510 0.070 0.000 1.019 126 N CA 1.798 54.953 53.050 0.174 0.000 0.857 126 N CB -0.402 38.164 38.487 0.132 0.000 0.997 126 N HN 0.479 nan 8.380 nan 0.000 0.426 127 E N 0.323 120.555 120.200 0.054 0.000 2.204 127 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 127 E C 1.499 178.116 176.600 0.030 0.000 0.989 127 E CA 0.808 57.230 56.400 0.036 0.000 0.824 127 E CB -0.124 29.596 29.700 0.034 0.000 0.756 127 E HN 0.378 nan 8.360 nan 0.000 0.477 128 A N 0.180 123.020 122.820 0.033 0.000 2.275 128 A HA 0.149 4.469 4.320 -0.000 0.000 0.212 128 A C 0.650 178.181 177.584 -0.089 0.000 1.201 128 A CA -0.245 51.808 52.037 0.027 0.000 0.843 128 A CB -0.168 18.945 19.000 0.189 0.000 0.873 128 A HN 0.127 nan 8.150 nan 0.000 0.492 129 L N 0.136 121.284 121.223 -0.125 0.000 2.584 129 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 129 L C 1.584 178.398 176.870 -0.093 0.000 1.195 129 L CA 1.153 55.902 54.840 -0.151 0.000 0.920 129 L CB 0.211 42.227 42.059 -0.071 0.000 1.173 129 L HN 0.597 nan 8.230 nan 0.000 0.489 130 G N 2.067 110.801 108.800 -0.110 0.000 2.205 130 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 130 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 130 G C 0.312 175.158 174.900 -0.091 0.000 0.980 130 G CA -0.349 44.699 45.100 -0.086 0.000 0.632 130 G HN 0.482 nan 8.290 nan 0.000 0.533 131 K N 0.851 121.197 120.400 -0.090 0.000 2.412 131 K HA 0.277 4.597 4.320 -0.000 0.000 0.281 131 K C 1.282 177.792 176.600 -0.150 0.000 1.027 131 K CA 0.041 56.284 56.287 -0.073 0.000 0.989 131 K CB 1.107 33.594 32.500 -0.022 0.000 0.935 131 K HN 0.389 nan 8.250 nan 0.000 0.475 132 K N 1.493 121.775 120.400 -0.197 0.000 2.217 132 K HA -0.057 4.262 4.320 -0.000 0.000 0.202 132 K C -0.106 176.042 176.600 -0.753 0.000 1.051 132 K CA 1.150 57.148 56.287 -0.481 0.000 0.952 132 K CB 0.093 32.270 32.500 -0.539 0.000 0.736 132 K HN 0.385 nan 8.250 nan 0.000 0.453 133 Y N 0.314 120.637 120.300 0.040 0.000 2.326 133 Y HA 0.411 4.961 4.550 -0.000 0.000 0.329 133 Y C -0.420 175.550 175.900 0.117 0.000 0.973 133 Y CA -0.906 57.270 58.100 0.126 0.000 1.162 133 Y CB 1.126 39.737 38.460 0.252 0.000 1.147 133 Y HN -0.173 nan 8.280 nan 0.000 0.456 134 I N 3.676 124.372 120.570 0.210 0.000 2.465 134 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 134 I C -0.411 175.827 176.117 0.201 0.000 1.014 134 I CA -1.024 60.347 61.300 0.119 0.000 1.093 134 I CB 2.227 40.176 38.000 -0.086 0.000 1.267 134 I HN 0.468 nan 8.210 nan 0.000 0.431 135 R N 5.940 126.560 120.500 0.199 0.000 2.215 135 R HA 0.481 4.821 4.340 -0.000 0.000 0.336 135 R C -1.280 175.133 176.300 0.187 0.000 0.996 135 R CA -0.514 55.710 56.100 0.208 0.000 0.847 135 R CB 1.207 31.595 30.300 0.147 0.000 1.127 135 R HN 0.439 nan 8.270 nan 0.000 0.465 136 V N 6.446 126.458 119.914 0.164 0.000 2.521 136 V HA 0.015 4.135 4.120 -0.000 0.000 0.286 136 V C 0.872 177.071 176.094 0.175 0.000 1.034 136 V CA -0.300 62.119 62.300 0.199 0.000 1.045 136 V CB 0.934 32.843 31.823 0.143 0.000 0.974 136 V HN 0.590 nan 8.190 nan 0.000 0.480 137 V N 3.581 123.603 119.914 0.179 0.000 3.432 137 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 137 V C 0.930 177.108 176.094 0.140 0.000 1.107 137 V CA -0.141 62.245 62.300 0.144 0.000 1.153 137 V CB 0.381 32.284 31.823 0.133 0.000 1.072 137 V HN 0.998 nan 8.190 nan 0.000 0.485 138 S N 0.572 116.359 115.700 0.146 0.000 2.598 138 S HA 0.022 4.492 4.470 -0.000 0.000 0.256 138 S C 1.191 175.893 174.600 0.168 0.000 1.350 138 S CA 0.192 58.487 58.200 0.158 0.000 0.984 138 S CB 0.213 63.535 63.200 0.204 0.000 0.930 138 S HN 0.931 nan 8.310 nan 0.000 0.577 139 C N 1.126 120.531 119.300 0.174 0.000 2.413 139 C HA -0.060 4.400 4.460 -0.000 0.000 0.276 139 C C 2.761 177.875 174.990 0.206 0.000 1.236 139 C CA 0.798 59.922 59.018 0.177 0.000 1.735 139 C CB -1.741 26.131 27.740 0.220 0.000 2.031 139 C HN 0.868 nan 8.230 nan 0.000 0.474 140 N N 0.361 119.210 118.700 0.248 0.000 2.354 140 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 140 N C 1.699 177.416 175.510 0.345 0.000 1.021 140 N CA 1.222 54.469 53.050 0.328 0.000 0.887 140 N CB -0.479 38.129 38.487 0.201 0.000 0.974 140 N HN 0.532 nan 8.380 nan 0.000 0.437 141 T N 0.256 114.983 114.554 0.288 0.000 2.777 141 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 141 T C 1.918 176.710 174.700 0.154 0.000 1.040 141 T CA 1.325 63.558 62.100 0.222 0.000 1.141 141 T CB -0.423 68.554 68.868 0.182 0.000 0.868 141 T HN 0.238 nan 8.240 nan 0.000 0.444 142 T N 2.175 116.809 114.554 0.133 0.000 2.684 142 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 142 T C 2.401 177.117 174.700 0.026 0.000 1.036 142 T CA 1.293 63.439 62.100 0.077 0.000 1.148 142 T CB -0.561 68.354 68.868 0.079 0.000 0.863 142 T HN 0.449 nan 8.240 nan 0.000 0.436 143 A N 0.805 123.638 122.820 0.023 0.000 1.930 143 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 143 A C 2.302 179.816 177.584 -0.116 0.000 1.175 143 A CA 1.076 53.042 52.037 -0.118 0.000 0.627 143 A CB -0.751 18.144 19.000 -0.174 0.000 0.815 143 A HN 0.466 nan 8.150 nan 0.000 0.443 144 L N -0.747 120.530 121.223 0.091 0.000 2.056 144 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 144 L C 2.540 179.439 176.870 0.047 0.000 1.078 144 L CA 1.001 55.931 54.840 0.151 0.000 0.749 144 L CB -0.425 41.767 42.059 0.223 0.000 0.901 144 L HN 0.373 nan 8.230 nan 0.000 0.433 145 L N -0.812 120.430 121.223 0.030 0.000 2.046 145 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 145 L C 2.827 179.671 176.870 -0.043 0.000 1.077 145 L CA 1.256 56.095 54.840 -0.001 0.000 0.747 145 L CB -0.487 41.572 42.059 -0.001 0.000 0.896 145 L HN 0.198 nan 8.230 nan 0.000 0.432 146 R N -0.708 119.748 120.500 -0.074 0.000 2.081 146 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 146 R C 2.262 178.491 176.300 -0.118 0.000 1.131 146 R CA 1.887 57.925 56.100 -0.103 0.000 0.960 146 R CB -0.765 29.458 30.300 -0.129 0.000 0.856 146 R HN 0.351 nan 8.270 nan 0.000 0.436 147 T N 1.391 115.852 114.554 -0.154 0.000 2.737 147 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 147 T C 1.981 176.650 174.700 -0.053 0.000 1.038 147 T CA 1.116 63.132 62.100 -0.141 0.000 1.144 147 T CB -0.126 68.626 68.868 -0.194 0.000 0.866 147 T HN 0.131 nan 8.240 nan 0.000 0.434 148 I N 0.852 121.410 120.570 -0.020 0.000 2.202 148 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 148 I C 2.567 178.676 176.117 -0.013 0.000 1.091 148 I CA 0.874 62.176 61.300 0.003 0.000 1.368 148 I CB -0.467 37.545 38.000 0.021 0.000 1.058 148 I HN 0.307 nan 8.210 nan 0.000 0.410 149 c N 0.237 118.821 118.600 -0.027 0.000 2.432 149 c HA -0.107 4.463 4.570 -0.000 0.000 0.280 149 c C 2.968 177.036 174.090 -0.037 0.000 1.353 149 c CA 1.207 57.517 56.329 -0.032 0.000 1.766 149 c CB -1.212 41.272 42.510 -0.044 0.000 1.924 149 c HN 0.520 nan 8.230 nan 0.000 0.509 150 T N 0.819 115.345 114.554 -0.047 0.000 2.770 150 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 150 T C 1.893 176.574 174.700 -0.033 0.000 1.039 150 T CA 1.331 63.402 62.100 -0.047 0.000 1.142 150 T CB -0.283 68.545 68.868 -0.066 0.000 0.868 150 T HN 0.341 nan 8.240 nan 0.000 0.435 151 V N 2.361 122.261 119.914 -0.024 0.000 2.490 151 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 151 V C 2.401 178.493 176.094 -0.004 0.000 1.061 151 V CA 1.589 63.884 62.300 -0.008 0.000 1.064 151 V CB -0.807 31.020 31.823 0.007 0.000 0.670 151 V HN 0.476 nan 8.190 nan 0.000 0.461 152 N N 0.305 119.002 118.700 -0.005 0.000 2.258 152 N HA -0.199 4.541 4.740 -0.000 0.000 0.187 152 N C 1.713 177.219 175.510 -0.006 0.000 1.012 152 N CA 1.253 54.301 53.050 -0.003 0.000 0.870 152 N CB -0.144 38.340 38.487 -0.004 0.000 0.977 152 N HN 0.477 nan 8.380 nan 0.000 0.434 153 K N -0.791 119.602 120.400 -0.012 0.000 2.211 153 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 153 K C 1.527 178.121 176.600 -0.009 0.000 1.050 153 K CA 0.770 57.049 56.287 -0.012 0.000 0.945 153 K CB 0.218 32.707 32.500 -0.019 0.000 0.732 153 K HN 0.089 nan 8.250 nan 0.000 0.451 154 V N -0.201 119.710 119.914 -0.006 0.000 2.500 154 V HA -0.025 4.095 4.120 -0.000 0.000 0.243 154 V C 0.738 176.832 176.094 0.000 0.000 1.039 154 V CA 0.649 62.947 62.300 -0.003 0.000 1.053 154 V CB 0.654 32.476 31.823 -0.002 0.000 0.695 154 V HN 0.208 nan 8.190 nan 0.000 0.463 155 S N -0.994 114.707 115.700 0.003 0.000 2.556 155 S HA 0.287 4.757 4.470 -0.000 0.000 0.280 155 S C -0.917 173.688 174.600 0.008 0.000 1.141 155 S CA -0.830 57.374 58.200 0.006 0.000 0.883 155 S CB 1.332 64.537 63.200 0.009 0.000 1.103 155 S HN 0.287 nan 8.310 nan 0.000 0.453 156 K N 2.889 123.293 120.400 0.008 0.000 2.511 156 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 156 K C -0.507 176.101 176.600 0.013 0.000 1.008 156 K CA 0.011 56.303 56.287 0.009 0.000 1.050 156 K CB 0.188 32.693 32.500 0.008 0.000 0.889 156 K HN 0.500 nan 8.250 nan 0.000 0.484 157 V N 5.751 125.674 119.914 0.015 0.000 2.439 157 V HA 0.009 4.129 4.120 -0.000 0.000 0.271 157 V C 0.954 177.060 176.094 0.020 0.000 1.040 157 V CA 0.131 62.443 62.300 0.021 0.000 1.002 157 V CB 1.081 32.918 31.823 0.023 0.000 1.000 157 V HN 0.857 nan 8.190 nan 0.000 0.477 158 E N 3.339 123.552 120.200 0.022 0.000 2.307 158 E HA 0.176 4.526 4.350 -0.000 0.000 0.195 158 E C 0.544 177.157 176.600 0.022 0.000 0.975 158 E CA 0.309 56.721 56.400 0.020 0.000 0.878 158 E CB 0.798 30.510 29.700 0.019 0.000 0.845 158 E HN 0.601 nan 8.360 nan 0.000 0.488 159 K N 0.242 120.658 120.400 0.027 0.000 2.557 159 K HA 0.376 4.696 4.320 -0.000 0.000 0.261 159 K C -1.743 174.878 176.600 0.034 0.000 0.932 159 K CA -0.368 55.936 56.287 0.028 0.000 0.829 159 K CB 2.353 34.868 32.500 0.025 0.000 1.358 159 K HN -0.228 nan 8.250 nan 0.000 0.430 160 V N 3.964 123.899 119.914 0.034 0.000 2.638 160 V HA 0.602 4.722 4.120 -0.000 0.000 0.306 160 V C -0.866 175.247 176.094 0.032 0.000 1.052 160 V CA -0.916 61.409 62.300 0.042 0.000 0.885 160 V CB 1.837 33.691 31.823 0.052 0.000 0.999 160 V HN 0.652 nan 8.190 nan 0.000 0.424 161 R N 2.996 123.514 120.500 0.031 0.000 2.513 161 R HA 0.885 5.225 4.340 -0.000 0.000 0.301 161 R C -0.717 175.591 176.300 0.014 0.000 0.968 161 R CA -0.441 55.669 56.100 0.016 0.000 0.872 161 R CB 2.064 32.370 30.300 0.009 0.000 1.177 161 R HN 0.854 nan 8.270 nan 0.000 0.444 162 A N 1.400 124.215 122.820 -0.008 0.000 2.515 162 A HA 0.707 5.027 4.320 -0.000 0.000 0.298 162 A C -0.887 176.653 177.584 -0.074 0.000 1.059 162 A CA -0.543 51.477 52.037 -0.029 0.000 0.698 162 A CB 2.073 21.049 19.000 -0.041 0.000 1.289 162 A HN 0.447 nan 8.150 nan 0.000 0.404 163 T N 1.949 116.469 114.554 -0.056 0.000 2.792 163 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 163 T C -0.584 174.037 174.700 -0.133 0.000 0.990 163 T CA 0.052 62.116 62.100 -0.060 0.000 0.960 163 T CB 0.299 69.185 68.868 0.029 0.000 0.939 163 T HN 0.418 nan 8.240 nan 0.000 0.439 164 I N 3.479 123.880 120.570 -0.281 0.000 2.355 164 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 164 I C -0.298 175.705 176.117 -0.190 0.000 0.999 164 I CA -0.927 60.105 61.300 -0.447 0.000 1.163 164 I CB 1.690 39.202 38.000 -0.815 0.000 1.316 164 I HN 0.250 nan 8.210 nan 0.000 0.454 165 V N 7.432 127.315 119.914 -0.052 0.000 2.334 165 V HA 0.323 4.443 4.120 -0.000 0.000 0.267 165 V C 0.428 176.582 176.094 0.101 0.000 1.040 165 V CA -0.580 61.760 62.300 0.066 0.000 0.866 165 V CB 0.254 32.193 31.823 0.193 0.000 1.019 165 V HN 0.651 nan 8.190 nan 0.000 0.468 166 R N 3.842 124.400 120.500 0.096 0.000 2.357 166 R HA 0.520 4.860 4.340 -0.000 0.000 0.296 166 R C 0.187 176.680 176.300 0.322 0.000 1.052 166 R CA -0.928 55.338 56.100 0.277 0.000 0.988 166 R CB 1.179 31.540 30.300 0.101 0.000 1.025 166 R HN 0.770 nan 8.270 nan 0.000 0.469 167 R N 1.536 122.278 120.500 0.402 0.000 2.590 167 R HA 0.138 4.478 4.340 -0.000 0.000 0.274 167 R C 0.640 177.030 176.300 0.150 0.000 1.061 167 R CA 0.562 56.744 56.100 0.137 0.000 1.081 167 R CB 0.318 30.595 30.300 -0.038 0.000 0.984 167 R HN 0.710 nan 8.270 nan 0.000 0.448 168 A N 2.458 125.339 122.820 0.102 0.000 1.877 168 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 168 A C 0.879 178.516 177.584 0.088 0.000 1.186 168 A CA 1.448 53.541 52.037 0.093 0.000 0.620 168 A CB -0.511 18.529 19.000 0.067 0.000 0.822 168 A HN 1.064 nan 8.150 nan 0.000 0.443 169 A N -1.289 121.572 122.820 0.070 0.000 2.605 169 A HA 0.538 4.858 4.320 -0.000 0.000 0.294 169 A C -1.650 175.963 177.584 0.049 0.000 1.062 169 A CA -0.720 51.354 52.037 0.063 0.000 0.682 169 A CB 0.517 19.552 19.000 0.058 0.000 1.278 169 A HN 0.143 nan 8.150 nan 0.000 0.410 170 D N 0.490 120.918 120.400 0.047 0.000 2.361 170 D HA 0.087 4.726 4.640 -0.000 0.000 0.239 170 D C 1.184 177.515 176.300 0.052 0.000 1.200 170 D CA 0.082 54.109 54.000 0.044 0.000 0.915 170 D CB 0.888 41.715 40.800 0.045 0.000 1.170 170 D HN 0.707 nan 8.370 nan 0.000 0.444 171 Q N 0.878 120.711 119.800 0.055 0.000 2.181 171 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 171 Q C 1.754 177.787 176.000 0.056 0.000 0.980 171 Q CA 1.481 57.315 55.803 0.051 0.000 0.862 171 Q CB 0.131 28.899 28.738 0.050 0.000 0.905 171 Q HN 0.429 nan 8.270 nan 0.000 0.429 172 K N 0.148 120.593 120.400 0.074 0.000 2.288 172 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 172 K C -0.378 176.277 176.600 0.092 0.000 1.048 172 K CA 0.545 56.889 56.287 0.096 0.000 0.956 172 K CB 0.038 32.632 32.500 0.157 0.000 0.746 172 K HN 0.204 nan 8.250 nan 0.000 0.461 173 E N 1.966 122.212 120.200 0.077 0.000 2.299 173 E HA 0.027 4.377 4.350 -0.000 0.000 0.272 173 E C 0.584 177.218 176.600 0.057 0.000 1.043 173 E CA -0.194 56.248 56.400 0.070 0.000 0.895 173 E CB 1.471 31.209 29.700 0.062 0.000 1.011 173 E HN 0.226 nan 8.360 nan 0.000 0.432 174 V N 0.164 120.111 119.914 0.054 0.000 3.528 174 V HA 0.145 4.265 4.120 -0.000 0.000 0.294 174 V C 0.834 176.951 176.094 0.038 0.000 1.404 174 V CA 0.011 62.336 62.300 0.042 0.000 1.065 174 V CB -0.102 31.742 31.823 0.036 0.000 0.904 174 V HN 0.473 nan 8.190 nan 0.000 0.435 175 K N 0.896 121.321 120.400 0.042 0.000 2.399 175 K HA 0.402 4.722 4.320 -0.000 0.000 0.204 175 K C 0.000 176.622 176.600 0.037 0.000 1.023 175 K CA -0.054 56.255 56.287 0.037 0.000 1.127 175 K CB 0.476 32.998 32.500 0.038 0.000 0.856 175 K HN 0.437 nan 8.250 nan 0.000 0.514 176 K N 0.141 120.565 120.400 0.039 0.000 2.318 176 K HA 0.409 4.729 4.320 -0.000 0.000 0.249 176 K C -0.074 176.549 176.600 0.039 0.000 0.942 176 K CA -0.718 55.593 56.287 0.040 0.000 0.808 176 K CB 2.156 34.684 32.500 0.047 0.000 1.189 176 K HN 0.066 nan 8.250 nan 0.000 0.428 177 G N 1.280 110.103 108.800 0.037 0.000 2.971 177 G HA2 0.568 4.528 3.960 -0.000 0.000 0.235 177 G HA3 0.568 4.528 3.960 -0.000 0.000 0.235 177 G C -2.554 172.371 174.900 0.042 0.000 1.351 177 G CA -0.923 44.198 45.100 0.036 0.000 1.039 177 G HN 0.399 nan 8.290 nan 0.000 0.563 178 P HA 0.384 nan 4.420 nan 0.000 0.284 178 P C 0.620 177.939 177.300 0.031 0.000 1.258 178 P CA -0.546 62.573 63.100 0.033 0.000 0.824 178 P CB 2.148 33.867 31.700 0.030 0.000 1.038 179 I N 0.395 120.980 120.570 0.026 0.000 2.286 179 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 179 I C 0.905 177.035 176.117 0.022 0.000 1.104 179 I CA 1.478 62.792 61.300 0.024 0.000 1.397 179 I CB -0.203 37.809 38.000 0.020 0.000 1.072 179 I HN 0.390 nan 8.210 nan 0.000 0.417 180 N N 0.400 119.112 118.700 0.020 0.000 2.732 180 N HA 0.201 4.941 4.740 -0.000 0.000 0.235 180 N C -1.332 174.188 175.510 0.016 0.000 1.466 180 N CA -0.012 53.049 53.050 0.018 0.000 0.751 180 N CB 0.937 39.432 38.487 0.014 0.000 1.317 180 N HN -0.004 nan 8.380 nan 0.000 0.525 181 S N 1.026 116.737 115.700 0.019 0.000 2.588 181 S HA 0.626 5.096 4.470 -0.000 0.000 0.269 181 S C -1.814 172.798 174.600 0.020 0.000 1.157 181 S CA -0.608 57.602 58.200 0.017 0.000 0.824 181 S CB 0.712 63.922 63.200 0.018 0.000 1.126 181 S HN 0.245 nan 8.310 nan 0.000 0.464 182 L N 2.424 123.656 121.223 0.016 0.000 2.317 182 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 182 L C -1.074 175.806 176.870 0.018 0.000 1.024 182 L CA -0.882 53.968 54.840 0.017 0.000 0.810 182 L CB 1.870 43.935 42.059 0.009 0.000 1.240 182 L HN 0.422 nan 8.230 nan 0.000 0.427 183 V N 3.306 123.234 119.914 0.024 0.000 2.419 183 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 183 V C -2.291 173.818 176.094 0.025 0.000 1.017 183 V CA -1.788 60.526 62.300 0.024 0.000 0.844 183 V CB 1.496 33.337 31.823 0.031 0.000 1.011 183 V HN 0.603 nan 8.190 nan 0.000 0.429 184 P HA 0.036 nan 4.420 nan 0.000 0.261 184 P C -0.541 176.775 177.300 0.028 0.000 1.165 184 P CA 0.555 63.665 63.100 0.016 0.000 0.759 184 P CB 0.354 32.060 31.700 0.011 0.000 0.772 185 D N 3.604 124.024 120.400 0.033 0.000 2.468 185 D HA 0.247 4.887 4.640 -0.000 0.000 0.272 185 D C -2.490 173.854 176.300 0.073 0.000 1.221 185 D CA -1.934 52.099 54.000 0.055 0.000 0.860 185 D CB 0.540 41.378 40.800 0.064 0.000 1.190 185 D HN 0.134 nan 8.370 nan 0.000 0.509 186 P HA 0.363 nan 4.420 nan 0.000 0.314 186 P C 0.340 177.657 177.300 0.028 0.000 1.306 186 P CA -0.459 62.667 63.100 0.044 0.000 0.782 186 P CB 1.153 32.880 31.700 0.045 0.000 1.337 187 A N -0.794 122.039 122.820 0.021 0.000 2.119 187 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 187 A C 1.110 178.700 177.584 0.011 0.000 1.152 187 A CA 1.083 53.127 52.037 0.012 0.000 0.708 187 A CB -1.543 17.462 19.000 0.009 0.000 0.805 187 A HN 0.680 nan 8.150 nan 0.000 0.460 188 T N -2.166 112.397 114.554 0.015 0.000 2.904 188 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 188 T C -0.334 174.374 174.700 0.014 0.000 1.018 188 T CA -0.628 61.480 62.100 0.013 0.000 1.075 188 T CB 1.619 70.496 68.868 0.016 0.000 0.986 188 T HN 0.051 nan 8.240 nan 0.000 0.523 189 V N 3.901 123.821 119.914 0.010 0.000 2.604 189 V HA 0.556 4.676 4.120 -0.000 0.000 0.305 189 V C -1.677 174.424 176.094 0.012 0.000 1.043 189 V CA -1.439 60.866 62.300 0.009 0.000 0.888 189 V CB 1.378 33.202 31.823 0.001 0.000 0.995 189 V HN 1.006 nan 8.190 nan 0.000 0.429 190 P HA 0.455 nan 4.420 nan 0.000 0.281 190 P C -0.267 177.052 177.300 0.031 0.000 1.264 190 P CA -0.363 62.748 63.100 0.018 0.000 0.824 190 P CB 1.390 33.101 31.700 0.018 0.000 1.092 191 S N -0.179 115.546 115.700 0.041 0.000 2.626 191 S HA 0.020 4.490 4.470 -0.000 0.000 0.257 191 S C 1.411 176.023 174.600 0.020 0.000 1.288 191 S CA 0.312 58.553 58.200 0.068 0.000 0.980 191 S CB -0.321 62.967 63.200 0.148 0.000 0.975 191 S HN 0.731 nan 8.310 nan 0.000 0.577 192 H N -0.652 118.387 119.070 -0.052 0.000 2.491 192 H HA -0.007 4.549 4.556 -0.000 0.000 0.290 192 H C 1.401 176.620 175.328 -0.181 0.000 1.050 192 H CA 1.918 57.879 56.048 -0.144 0.000 1.309 192 H CB -0.994 28.646 29.762 -0.204 0.000 1.392 192 H HN 0.806 nan 8.280 nan 0.000 0.554 193 H N 0.851 119.614 119.070 -0.512 0.000 2.353 193 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 193 H C 2.437 177.720 175.328 -0.075 0.000 1.103 193 H CA 1.842 57.719 56.048 -0.286 0.000 1.293 193 H CB -0.374 29.214 29.762 -0.291 0.000 1.372 193 H HN 0.623 nan 8.280 nan 0.000 0.501 194 A N 1.058 123.908 122.820 0.049 0.000 1.877 194 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 194 A C 2.208 179.818 177.584 0.044 0.000 1.186 194 A CA 1.773 53.839 52.037 0.047 0.000 0.620 194 A CB -0.542 18.478 19.000 0.035 0.000 0.822 194 A HN 0.392 nan 8.150 nan 0.000 0.443 195 K N -0.532 119.892 120.400 0.040 0.000 2.063 195 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 195 K C 1.376 178.007 176.600 0.052 0.000 1.048 195 K CA 1.874 58.187 56.287 0.043 0.000 0.928 195 K CB -0.260 32.265 32.500 0.043 0.000 0.713 195 K HN 0.402 nan 8.250 nan 0.000 0.442 196 D N 0.225 120.666 120.400 0.069 0.000 2.144 196 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 196 D C 1.953 178.298 176.300 0.075 0.000 0.984 196 D CA 0.881 54.930 54.000 0.083 0.000 0.834 196 D CB -0.247 40.626 40.800 0.122 0.000 0.955 196 D HN 0.031 nan 8.370 nan 0.000 0.465 197 V N 1.142 121.100 119.914 0.073 0.000 2.343 197 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 197 V C 1.804 177.927 176.094 0.048 0.000 1.051 197 V CA 1.694 64.032 62.300 0.065 0.000 1.036 197 V CB -0.618 31.246 31.823 0.068 0.000 0.654 197 V HN 0.226 nan 8.190 nan 0.000 0.451 198 N N 0.313 119.039 118.700 0.044 0.000 2.453 198 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 198 N C 1.816 177.347 175.510 0.034 0.000 1.041 198 N CA 1.074 54.145 53.050 0.035 0.000 0.900 198 N CB -0.088 38.418 38.487 0.032 0.000 0.961 198 N HN 0.603 nan 8.380 nan 0.000 0.443 199 S N -0.774 114.950 115.700 0.041 0.000 2.515 199 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 199 S C 1.560 176.186 174.600 0.043 0.000 0.987 199 S CA 0.394 58.619 58.200 0.042 0.000 0.936 199 S CB 0.165 63.395 63.200 0.050 0.000 0.766 199 S HN 0.019 nan 8.310 nan 0.000 0.528 200 V N 0.509 120.446 119.914 0.038 0.000 2.911 200 V HA 0.431 4.551 4.120 -0.000 0.000 0.237 200 V C 0.583 176.687 176.094 0.016 0.000 1.156 200 V CA 0.306 62.622 62.300 0.026 0.000 1.180 200 V CB 0.028 31.864 31.823 0.022 0.000 0.932 200 V HN 0.439 nan 8.190 nan 0.000 0.483 201 I N 1.071 121.653 120.570 0.019 0.000 2.460 201 I HA 0.371 4.541 4.170 -0.000 0.000 0.277 201 I C 1.145 177.273 176.117 0.020 0.000 1.057 201 I CA -0.570 60.739 61.300 0.016 0.000 1.179 201 I CB 1.345 39.354 38.000 0.015 0.000 1.329 201 I HN 0.075 nan 8.210 nan 0.000 0.478 202 R N 2.809 123.320 120.500 0.018 0.000 2.091 202 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 202 R C 0.843 177.154 176.300 0.018 0.000 1.136 202 R CA 1.380 57.491 56.100 0.019 0.000 0.959 202 R CB -0.277 30.034 30.300 0.017 0.000 0.856 202 R HN 0.563 nan 8.270 nan 0.000 0.437 203 N N 0.582 119.292 118.700 0.016 0.000 2.273 203 N HA 0.030 4.770 4.740 -0.000 0.000 0.231 203 N C -0.249 175.271 175.510 0.016 0.000 1.134 203 N CA -0.257 52.802 53.050 0.015 0.000 0.856 203 N CB 0.421 38.916 38.487 0.013 0.000 1.068 203 N HN 0.025 nan 8.380 nan 0.000 0.510 204 L N 1.640 122.874 121.223 0.019 0.000 2.367 204 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 204 L C 0.150 177.033 176.870 0.022 0.000 1.129 204 L CA -0.227 54.625 54.840 0.021 0.000 0.839 204 L CB 0.624 42.697 42.059 0.024 0.000 1.133 204 L HN -0.059 nan 8.230 nan 0.000 0.453 205 D N 6.103 126.515 120.400 0.021 0.000 2.374 205 D HA 0.218 4.858 4.640 -0.000 0.000 0.240 205 D C -0.772 175.542 176.300 0.023 0.000 1.229 205 D CA 0.173 54.185 54.000 0.020 0.000 0.895 205 D CB 0.041 40.851 40.800 0.018 0.000 1.046 205 D HN 0.595 nan 8.370 nan 0.000 0.498 206 I N 1.994 122.579 120.570 0.024 0.000 2.582 206 I HA 0.700 4.870 4.170 -0.000 0.000 0.292 206 I C -1.680 174.450 176.117 0.023 0.000 1.066 206 I CA -0.658 60.658 61.300 0.027 0.000 1.053 206 I CB 1.771 39.792 38.000 0.036 0.000 1.241 206 I HN 0.423 nan 8.210 nan 0.000 0.421 207 A N 4.211 127.041 122.820 0.017 0.000 2.449 207 A HA 0.867 5.187 4.320 -0.000 0.000 0.302 207 A C -0.775 176.810 177.584 0.001 0.000 1.048 207 A CA -0.360 51.683 52.037 0.011 0.000 0.708 207 A CB 1.750 20.755 19.000 0.008 0.000 1.274 207 A HN 0.709 nan 8.150 nan 0.000 0.410 208 T N -0.608 113.943 114.554 -0.005 0.000 2.909 208 T HA 0.788 5.138 4.350 -0.000 0.000 0.299 208 T C -0.430 174.247 174.700 -0.038 0.000 1.073 208 T CA -0.575 61.502 62.100 -0.038 0.000 0.999 208 T CB 1.247 70.085 68.868 -0.051 0.000 1.098 208 T HN 0.582 nan 8.240 nan 0.000 0.477 209 M N 1.478 121.035 119.600 -0.072 0.000 2.591 209 M HA 0.802 5.282 4.480 -0.000 0.000 0.306 209 M C -0.663 175.572 176.300 -0.109 0.000 1.190 209 M CA -0.911 54.354 55.300 -0.058 0.000 0.889 209 M CB 2.588 35.163 32.600 -0.043 0.000 1.728 209 M HN 1.024 nan 8.290 nan 0.000 0.458 210 A N 1.372 124.148 122.820 -0.073 0.000 2.539 210 A HA 0.927 5.247 4.320 -0.000 0.000 0.296 210 A C -1.810 175.755 177.584 -0.031 0.000 1.073 210 A CA -0.769 51.207 52.037 -0.101 0.000 0.700 210 A CB 2.087 21.032 19.000 -0.091 0.000 1.296 210 A HN 0.681 nan 8.150 nan 0.000 0.405 211 V N 2.168 122.067 119.914 -0.025 0.000 2.971 211 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 211 V C -1.370 174.742 176.094 0.030 0.000 1.130 211 V CA -0.691 61.613 62.300 0.007 0.000 0.964 211 V CB 1.896 33.722 31.823 0.005 0.000 1.029 211 V HN 0.806 nan 8.190 nan 0.000 0.427 212 I N 5.351 125.948 120.570 0.046 0.000 2.331 212 I HA 0.705 4.875 4.170 -0.000 0.000 0.292 212 I C 0.495 176.648 176.117 0.060 0.000 0.998 212 I CA -0.050 61.291 61.300 0.068 0.000 1.267 212 I CB 1.605 39.647 38.000 0.071 0.000 1.386 212 I HN 0.815 nan 8.210 nan 0.000 0.476 213 A N 8.535 131.399 122.820 0.073 0.000 2.330 213 A HA 0.771 5.091 4.320 -0.000 0.000 0.329 213 A C -2.404 175.216 177.584 0.061 0.000 1.135 213 A CA -1.596 50.478 52.037 0.062 0.000 0.817 213 A CB 0.764 19.806 19.000 0.069 0.000 1.269 213 A HN 0.497 nan 8.150 nan 0.000 0.469 214 P HA 0.169 nan 4.420 nan 0.000 0.218 214 P C -0.330 176.996 177.300 0.043 0.000 1.793 214 P CA 0.373 63.499 63.100 0.043 0.000 0.941 214 P CB -0.071 31.649 31.700 0.034 0.000 1.919 215 T N -0.546 114.039 114.554 0.051 0.000 2.907 215 T HA 0.465 4.815 4.350 -0.000 0.000 0.292 215 T C 1.055 175.780 174.700 0.043 0.000 1.043 215 T CA -0.226 61.902 62.100 0.047 0.000 1.003 215 T CB 1.343 70.243 68.868 0.054 0.000 1.084 215 T HN 0.101 nan 8.240 nan 0.000 0.483 216 T N 1.645 116.220 114.554 0.036 0.000 2.985 216 T HA 0.279 4.629 4.350 -0.000 0.000 0.254 216 T C 1.828 176.543 174.700 0.025 0.000 1.021 216 T CA -0.140 61.979 62.100 0.031 0.000 0.957 216 T CB -0.104 68.786 68.868 0.036 0.000 1.047 216 T HN 0.469 nan 8.240 nan 0.000 0.511 217 L N -0.347 120.893 121.223 0.029 0.000 2.084 217 L HA 0.459 4.799 4.340 -0.000 0.000 0.202 217 L C 1.103 178.005 176.870 0.053 0.000 1.074 217 L CA 0.811 55.675 54.840 0.040 0.000 0.757 217 L CB -0.219 41.858 42.059 0.029 0.000 0.918 217 L HN 0.266 nan 8.230 nan 0.000 0.444 218 M N -2.259 117.350 119.600 0.014 0.000 2.578 218 M HA 0.360 4.840 4.480 -0.000 0.000 0.276 218 M C -1.215 175.074 176.300 -0.018 0.000 1.245 218 M CA -0.681 54.619 55.300 0.001 0.000 0.871 218 M CB 2.862 35.516 32.600 0.090 0.000 1.722 218 M HN -0.055 nan 8.290 nan 0.000 0.473 219 H N 1.146 120.296 119.070 0.132 0.000 2.509 219 H HA 0.649 5.205 4.556 -0.000 0.000 0.359 219 H C -0.920 174.471 175.328 0.104 0.000 1.253 219 H CA 0.043 56.164 56.048 0.121 0.000 1.373 219 H CB 1.203 31.064 29.762 0.165 0.000 1.555 219 H HN 0.511 nan 8.280 nan 0.000 0.586 220 M N 0.689 120.406 119.600 0.194 0.000 2.446 220 M HA 0.291 4.771 4.480 -0.000 0.000 0.294 220 M C -0.833 175.332 176.300 -0.225 0.000 1.158 220 M CA -0.293 54.971 55.300 -0.059 0.000 0.899 220 M CB 2.757 35.212 32.600 -0.242 0.000 1.687 220 M HN 0.551 nan 8.290 nan 0.000 0.455 221 H N 1.543 120.091 119.070 -0.870 0.000 2.569 221 H HA 0.573 5.129 4.556 -0.000 0.000 0.357 221 H C -1.663 172.933 175.328 -1.220 0.000 1.153 221 H CA -0.673 54.793 56.048 -0.970 0.000 1.193 221 H CB 2.031 31.113 29.762 -1.134 0.000 1.602 221 H HN 0.450 nan 8.280 nan 0.000 0.523 222 F N 3.130 122.957 119.950 -0.205 0.000 2.553 222 F HA 0.333 4.860 4.527 -0.000 0.000 0.335 222 F C -0.018 175.720 175.800 -0.104 0.000 1.148 222 F CA -0.802 57.111 58.000 -0.145 0.000 0.963 222 F CB 1.073 40.001 39.000 -0.119 0.000 1.217 222 F HN 0.347 nan 8.300 nan 0.000 0.441 223 I N 0.289 120.898 120.570 0.066 0.000 2.785 223 I HA 0.675 4.845 4.170 -0.000 0.000 0.302 223 I C -1.281 174.883 176.117 0.079 0.000 1.069 223 I CA -0.745 60.597 61.300 0.069 0.000 1.045 223 I CB 2.455 40.520 38.000 0.108 0.000 1.236 223 I HN 0.459 nan 8.210 nan 0.000 0.429 224 N N 5.479 124.217 118.700 0.064 0.000 2.461 224 N HA 0.529 5.269 4.740 -0.000 0.000 0.284 224 N C -1.819 173.727 175.510 0.061 0.000 1.049 224 N CA -0.367 52.716 53.050 0.055 0.000 0.889 224 N CB 1.899 40.402 38.487 0.028 0.000 1.365 224 N HN 0.760 nan 8.380 nan 0.000 0.499 225 I N 1.749 122.363 120.570 0.073 0.000 2.441 225 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 225 I C 0.041 176.194 176.117 0.059 0.000 0.994 225 I CA -0.545 60.794 61.300 0.066 0.000 1.144 225 I CB 2.133 40.176 38.000 0.072 0.000 1.314 225 I HN 0.299 nan 8.210 nan 0.000 0.445 226 T N 6.757 121.339 114.554 0.047 0.000 2.770 226 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 226 T C -0.105 174.617 174.700 0.036 0.000 0.988 226 T CA -0.486 61.639 62.100 0.042 0.000 0.957 226 T CB 0.776 69.665 68.868 0.035 0.000 0.930 226 T HN 0.248 nan 8.240 nan 0.000 0.443 227 L N 2.582 123.826 121.223 0.035 0.000 2.387 227 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 227 L C 1.905 178.788 176.870 0.022 0.000 1.059 227 L CA -0.908 53.949 54.840 0.027 0.000 0.801 227 L CB 0.915 42.990 42.059 0.026 0.000 1.223 227 L HN 0.579 nan 8.230 nan 0.000 0.456 228 K N -0.033 120.377 120.400 0.017 0.000 2.057 228 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 228 K C -0.052 176.555 176.600 0.013 0.000 1.050 228 K CA 1.065 57.360 56.287 0.014 0.000 0.935 228 K CB 0.297 32.804 32.500 0.012 0.000 0.715 228 K HN 0.589 nan 8.250 nan 0.000 0.439 229 D N 0.523 120.931 120.400 0.012 0.000 2.374 229 D HA 0.165 4.804 4.640 -0.000 0.000 0.239 229 D C -0.889 175.418 176.300 0.011 0.000 0.991 229 D CA -0.582 53.425 54.000 0.010 0.000 0.960 229 D CB 1.518 42.323 40.800 0.007 0.000 1.284 229 D HN 0.029 nan 8.370 nan 0.000 0.512 230 K N 0.445 120.851 120.400 0.009 0.000 2.298 230 K HA 0.402 4.722 4.320 -0.000 0.000 0.280 230 K C 0.155 176.757 176.600 0.004 0.000 1.032 230 K CA -0.524 55.767 56.287 0.007 0.000 0.958 230 K CB 1.200 33.703 32.500 0.005 0.000 0.978 230 K HN 0.302 nan 8.250 nan 0.000 0.472 231 V N -1.462 118.453 119.914 0.002 0.000 3.158 231 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 231 V C -0.721 175.368 176.094 -0.009 0.000 1.181 231 V CA -1.080 61.219 62.300 -0.001 0.000 1.054 231 V CB 2.089 33.914 31.823 0.003 0.000 1.085 231 V HN 0.581 nan 8.190 nan 0.000 0.446 232 E N 0.712 120.906 120.200 -0.009 0.000 2.204 232 E HA 0.299 4.649 4.350 -0.000 0.000 0.276 232 E C 0.324 176.915 176.600 -0.014 0.000 0.974 232 E CA -0.546 55.845 56.400 -0.015 0.000 0.815 232 E CB 2.202 31.895 29.700 -0.011 0.000 1.119 232 E HN 0.803 nan 8.360 nan 0.000 0.393 233 K N 3.442 123.828 120.400 -0.023 0.000 2.044 233 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 233 K C 1.688 178.286 176.600 -0.002 0.000 1.049 233 K CA 2.051 58.328 56.287 -0.016 0.000 0.927 233 K CB 0.013 32.496 32.500 -0.028 0.000 0.713 233 K HN 0.417 nan 8.250 nan 0.000 0.443 234 K N -0.119 120.280 120.400 -0.002 0.000 2.113 234 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 234 K C 1.326 177.928 176.600 0.003 0.000 1.047 234 K CA 2.019 58.309 56.287 0.004 0.000 0.928 234 K CB -0.222 32.280 32.500 0.003 0.000 0.716 234 K HN 0.136 nan 8.250 nan 0.000 0.446 235 D N 0.962 121.362 120.400 -0.001 0.000 2.149 235 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 235 D C 2.033 178.332 176.300 -0.003 0.000 0.972 235 D CA 0.697 54.695 54.000 -0.002 0.000 0.835 235 D CB 0.015 40.813 40.800 -0.003 0.000 0.966 235 D HN 0.175 nan 8.370 nan 0.000 0.476 236 I N 0.768 121.339 120.570 0.000 0.000 2.252 236 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 236 I C 2.375 178.489 176.117 -0.005 0.000 1.102 236 I CA 0.570 61.871 61.300 0.002 0.000 1.385 236 I CB -0.920 37.088 38.000 0.014 0.000 1.064 236 I HN 0.046 nan 8.210 nan 0.000 0.414 237 L N 0.678 121.902 121.223 0.001 0.000 2.046 237 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 237 L C 2.774 179.634 176.870 -0.016 0.000 1.077 237 L CA 2.118 56.957 54.840 -0.003 0.000 0.747 237 L CB -0.812 41.260 42.059 0.021 0.000 0.896 237 L HN 0.230 nan 8.230 nan 0.000 0.432 238 S N -1.106 114.589 115.700 -0.007 0.000 2.383 238 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 238 S C 2.020 176.605 174.600 -0.025 0.000 1.026 238 S CA 1.595 59.789 58.200 -0.010 0.000 0.981 238 S CB -0.718 62.481 63.200 -0.002 0.000 0.818 238 S HN 0.443 nan 8.310 nan 0.000 0.472 239 V N 0.331 120.228 119.914 -0.028 0.000 2.453 239 V HA 0.065 4.185 4.120 -0.000 0.000 0.247 239 V C 2.393 178.453 176.094 -0.057 0.000 1.048 239 V CA 1.449 63.727 62.300 -0.037 0.000 1.049 239 V CB -1.159 30.644 31.823 -0.033 0.000 0.672 239 V HN 0.490 nan 8.190 nan 0.000 0.457 240 L N 0.198 121.383 121.223 -0.063 0.000 2.191 240 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 240 L C 2.716 179.507 176.870 -0.133 0.000 1.103 240 L CA 2.042 56.825 54.840 -0.095 0.000 0.769 240 L CB -0.515 41.492 42.059 -0.086 0.000 0.908 240 L HN 0.450 nan 8.230 nan 0.000 0.438 241 E N -0.085 120.040 120.200 -0.125 0.000 2.481 241 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 241 E C 0.400 176.944 176.600 -0.093 0.000 1.047 241 E CA 0.151 56.461 56.400 -0.149 0.000 0.867 241 E CB 0.400 30.040 29.700 -0.099 0.000 0.858 241 E HN 0.398 nan 8.360 nan 0.000 0.513 242 N N 0.458 119.115 118.700 -0.072 0.000 2.571 242 N HA 0.092 4.832 4.740 -0.000 0.000 0.298 242 N C -1.424 174.052 175.510 -0.055 0.000 1.671 242 N CA 0.086 53.105 53.050 -0.052 0.000 0.900 242 N CB 1.722 40.188 38.487 -0.034 0.000 1.365 242 N HN -0.134 nan 8.380 nan 0.000 0.493 243 T N 1.436 115.947 114.554 -0.070 0.000 2.906 243 T HA 0.336 4.686 4.350 -0.000 0.000 0.302 243 T C -2.785 171.871 174.700 -0.072 0.000 1.002 243 T CA -1.191 60.868 62.100 -0.069 0.000 0.988 243 T CB 2.618 71.439 68.868 -0.077 0.000 0.972 243 T HN -0.095 nan 8.240 nan 0.000 0.447 244 P HA 0.188 nan 4.420 nan 0.000 0.264 244 P C 0.505 177.768 177.300 -0.061 0.000 1.183 244 P CA 0.199 63.266 63.100 -0.055 0.000 0.763 244 P CB 0.337 32.010 31.700 -0.044 0.000 0.807 245 R N 0.146 120.610 120.500 -0.061 0.000 3.203 245 R HA -0.095 4.245 4.340 -0.000 0.000 0.495 245 R C -0.268 175.974 176.300 -0.096 0.000 0.723 245 R CA 0.366 56.428 56.100 -0.064 0.000 1.336 245 R CB -1.952 28.316 30.300 -0.052 0.000 2.046 245 R HN 0.430 nan 8.270 nan 0.000 0.435 246 I N 1.604 122.108 120.570 -0.110 0.000 2.499 246 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 246 I C 0.182 176.213 176.117 -0.143 0.000 1.048 246 I CA -1.128 60.085 61.300 -0.147 0.000 1.062 246 I CB 2.169 40.073 38.000 -0.161 0.000 1.238 246 I HN -0.117 nan 8.210 nan 0.000 0.426 247 V N 4.344 124.163 119.914 -0.157 0.000 3.046 247 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 247 V C -0.713 175.241 176.094 -0.234 0.000 1.104 247 V CA -0.887 61.312 62.300 -0.169 0.000 1.006 247 V CB 2.215 33.966 31.823 -0.121 0.000 1.058 247 V HN 0.528 nan 8.190 nan 0.000 0.440 248 L N 2.643 123.675 121.223 -0.319 0.000 2.334 248 L HA 0.612 4.952 4.340 -0.000 0.000 0.276 248 L C -0.969 175.785 176.870 -0.194 0.000 1.014 248 L CA -0.726 53.868 54.840 -0.410 0.000 0.815 248 L CB 1.942 43.443 42.059 -0.929 0.000 1.268 248 L HN 0.480 nan 8.230 nan 0.000 0.428 249 I N 1.892 122.373 120.570 -0.149 0.000 2.382 249 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 249 I C 0.514 176.719 176.117 0.146 0.000 1.007 249 I CA -0.182 61.080 61.300 -0.063 0.000 1.142 249 I CB 1.359 39.067 38.000 -0.486 0.000 1.289 249 I HN 0.637 nan 8.210 nan 0.000 0.453 250 S N 4.295 120.163 115.700 0.280 0.000 2.661 250 S HA 0.324 4.794 4.470 -0.000 0.000 0.265 250 S C 0.830 175.508 174.600 0.131 0.000 1.225 250 S CA -0.131 58.187 58.200 0.197 0.000 0.986 250 S CB 1.199 64.388 63.200 -0.019 0.000 1.008 250 S HN 0.637 nan 8.310 nan 0.000 0.565 251 S N -1.323 114.415 115.700 0.063 0.000 2.601 251 S HA 0.294 4.764 4.470 -0.000 0.000 0.244 251 S C 0.953 175.520 174.600 -0.056 0.000 1.001 251 S CA -0.468 57.763 58.200 0.051 0.000 0.984 251 S CB -0.176 63.062 63.200 0.063 0.000 0.842 251 S HN 0.778 nan 8.310 nan 0.000 0.474 252 K N 0.726 121.014 120.400 -0.186 0.000 2.116 252 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 252 K C 0.005 176.292 176.600 -0.521 0.000 1.052 252 K CA 0.981 56.986 56.287 -0.470 0.000 0.952 252 K CB 0.003 32.007 32.500 -0.827 0.000 0.729 252 K HN 0.497 nan 8.250 nan 0.000 0.446 253 Y N 0.810 121.117 120.300 0.011 0.000 2.720 253 Y HA 0.195 4.745 4.550 -0.000 0.000 0.277 253 Y C -0.519 175.397 175.900 0.027 0.000 1.144 253 Y CA -0.804 57.304 58.100 0.013 0.000 1.221 253 Y CB 0.299 38.762 38.460 0.006 0.000 1.163 253 Y HN 0.114 nan 8.280 nan 0.000 0.537 254 D N 0.941 121.412 120.400 0.118 0.000 2.699 254 D HA -0.202 4.438 4.640 -0.000 0.000 0.239 254 D C 0.469 176.842 176.300 0.121 0.000 1.136 254 D CA 0.906 54.967 54.000 0.102 0.000 0.668 254 D CB -0.816 40.034 40.800 0.083 0.000 1.060 254 D HN 0.467 nan 8.370 nan 0.000 0.429 255 A N 0.677 123.585 122.820 0.146 0.000 2.610 255 A HA 0.253 4.573 4.320 -0.000 0.000 0.291 255 A C 0.524 178.222 177.584 0.190 0.000 1.116 255 A CA -0.405 51.717 52.037 0.142 0.000 0.963 255 A CB 0.476 19.552 19.000 0.128 0.000 1.220 255 A HN 0.241 nan 8.150 nan 0.000 0.530 256 E N 1.331 121.668 120.200 0.229 0.000 1.979 256 E HA 0.497 4.847 4.350 -0.000 0.000 0.285 256 E C -0.220 176.525 176.600 0.241 0.000 1.188 256 E CA 0.031 56.659 56.400 0.379 0.000 1.214 256 E CB 0.213 30.112 29.700 0.333 0.000 1.210 256 E HN 0.496 nan 8.360 nan 0.000 0.477 257 A N 0.705 123.671 122.820 0.244 0.000 2.532 257 A HA 0.245 4.564 4.320 -0.000 0.000 0.296 257 A C 0.916 178.599 177.584 0.166 0.000 1.058 257 A CA -0.704 51.421 52.037 0.147 0.000 0.729 257 A CB 0.856 19.911 19.000 0.091 0.000 1.285 257 A HN 0.338 nan 8.150 nan 0.000 0.396 258 T N -0.328 114.316 114.554 0.150 0.000 2.759 258 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 258 T C 1.868 176.612 174.700 0.073 0.000 1.042 258 T CA 2.302 64.479 62.100 0.129 0.000 1.140 258 T CB -0.440 68.496 68.868 0.113 0.000 0.864 258 T HN 1.588 nan 8.240 nan 0.000 0.455 259 A N 1.836 124.692 122.820 0.060 0.000 1.933 259 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 259 A C 2.280 179.885 177.584 0.034 0.000 1.175 259 A CA 1.621 53.680 52.037 0.037 0.000 0.628 259 A CB -0.668 18.352 19.000 0.035 0.000 0.814 259 A HN 0.692 nan 8.150 nan 0.000 0.444 260 E N -0.293 119.939 120.200 0.054 0.000 2.208 260 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 260 E C 1.836 178.461 176.600 0.041 0.000 0.988 260 E CA 0.762 57.193 56.400 0.052 0.000 0.828 260 E CB -0.202 29.544 29.700 0.076 0.000 0.763 260 E HN 0.632 nan 8.360 nan 0.000 0.478 261 L N 0.258 121.510 121.223 0.048 0.000 2.109 261 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 261 L C 2.378 179.232 176.870 -0.026 0.000 1.086 261 L CA 0.541 55.391 54.840 0.016 0.000 0.760 261 L CB -0.286 41.788 42.059 0.026 0.000 0.910 261 L HN 0.047 nan 8.230 nan 0.000 0.437 262 V N -0.075 119.818 119.914 -0.036 0.000 2.332 262 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 262 V C 2.506 178.571 176.094 -0.048 0.000 1.055 262 V CA 1.967 64.222 62.300 -0.075 0.000 1.038 262 V CB -0.402 31.381 31.823 -0.067 0.000 0.651 262 V HN 0.413 nan 8.190 nan 0.000 0.450 263 E N 0.241 120.428 120.200 -0.020 0.000 2.058 263 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 263 E C 2.104 178.693 176.600 -0.018 0.000 0.997 263 E CA 1.687 58.080 56.400 -0.013 0.000 0.801 263 E CB -0.448 29.253 29.700 0.002 0.000 0.746 263 E HN 0.336 nan 8.360 nan 0.000 0.450 264 V N 0.735 120.640 119.914 -0.016 0.000 2.324 264 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 264 V C 2.313 178.388 176.094 -0.031 0.000 1.060 264 V CA 2.069 64.356 62.300 -0.022 0.000 1.042 264 V CB -0.986 30.828 31.823 -0.016 0.000 0.650 264 V HN 0.479 nan 8.190 nan 0.000 0.450 265 A N -0.408 122.388 122.820 -0.041 0.000 1.902 265 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 265 A C 2.348 179.911 177.584 -0.035 0.000 1.181 265 A CA 1.806 53.816 52.037 -0.045 0.000 0.623 265 A CB -0.476 18.479 19.000 -0.075 0.000 0.818 265 A HN 0.527 nan 8.150 nan 0.000 0.443 266 R N -0.257 120.223 120.500 -0.033 0.000 2.080 266 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 266 R C 1.521 177.810 176.300 -0.018 0.000 1.137 266 R CA 1.658 57.745 56.100 -0.022 0.000 0.943 266 R CB -0.430 29.860 30.300 -0.018 0.000 0.846 266 R HN 0.434 nan 8.270 nan 0.000 0.431 267 D N 0.404 120.791 120.400 -0.021 0.000 2.269 267 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 267 D C 1.654 177.939 176.300 -0.024 0.000 0.963 267 D CA 0.857 54.844 54.000 -0.022 0.000 0.864 267 D CB 0.056 40.841 40.800 -0.025 0.000 0.936 267 D HN 0.196 nan 8.370 nan 0.000 0.505 268 L N 0.262 121.470 121.223 -0.026 0.000 2.554 268 L HA 0.006 4.346 4.340 -0.000 0.000 0.226 268 L C 0.207 177.067 176.870 -0.017 0.000 1.137 268 L CA 0.130 54.956 54.840 -0.024 0.000 0.863 268 L CB -0.044 41.999 42.059 -0.026 0.000 0.985 268 L HN -0.120 nan 8.230 nan 0.000 0.451 269 K N 0.604 120.995 120.400 -0.015 0.000 3.117 269 K HA -0.161 4.159 4.320 -0.000 0.000 0.269 269 K C -0.230 176.367 176.600 -0.005 0.000 1.098 269 K CA 0.718 57.000 56.287 -0.009 0.000 0.785 269 K CB -1.919 30.577 32.500 -0.007 0.000 1.242 269 K HN 0.425 nan 8.250 nan 0.000 0.491 270 R N 1.169 121.664 120.500 -0.007 0.000 2.594 270 R HA 0.111 4.451 4.340 -0.000 0.000 0.272 270 R C 0.485 176.789 176.300 0.007 0.000 1.074 270 R CA -0.583 55.516 56.100 -0.001 0.000 1.105 270 R CB 0.588 30.885 30.300 -0.006 0.000 1.008 270 R HN 0.141 nan 8.270 nan 0.000 0.472 271 D N 2.509 122.918 120.400 0.015 0.000 2.472 271 D HA -0.082 4.558 4.640 -0.000 0.000 0.248 271 D C 0.207 176.527 176.300 0.034 0.000 1.174 271 D CA 0.619 54.633 54.000 0.023 0.000 0.883 271 D CB 0.470 41.285 40.800 0.025 0.000 1.149 271 D HN 0.495 nan 8.370 nan 0.000 0.488 272 R N 2.928 123.449 120.500 0.035 0.000 3.953 272 R HA -0.278 4.062 4.340 -0.000 0.000 0.340 272 R C 0.173 176.496 176.300 0.037 0.000 1.195 272 R CA 0.902 57.030 56.100 0.046 0.000 0.929 272 R CB -2.528 27.811 30.300 0.065 0.000 1.402 272 R HN 0.796 nan 8.270 nan 0.000 0.540 273 N N -0.696 118.009 118.700 0.008 0.000 2.741 273 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 273 N C -0.928 174.541 175.510 -0.068 0.000 1.115 273 N CA 1.115 54.144 53.050 -0.035 0.000 0.724 273 N CB -0.666 37.785 38.487 -0.059 0.000 1.090 273 N HN 0.358 nan 8.380 nan 0.000 0.558 274 D N 0.757 121.173 120.400 0.027 0.000 2.389 274 D HA 0.299 4.939 4.640 -0.000 0.000 0.247 274 D C 0.458 176.799 176.300 0.069 0.000 1.128 274 D CA 0.377 54.455 54.000 0.130 0.000 0.884 274 D CB 0.721 41.623 40.800 0.170 0.000 1.194 274 D HN 0.264 nan 8.370 nan 0.000 0.441 275 I N 3.700 124.365 120.570 0.158 0.000 2.623 275 I HA 0.127 4.297 4.170 -0.000 0.000 0.275 275 I C -1.843 174.364 176.117 0.151 0.000 1.108 275 I CA -1.697 59.651 61.300 0.080 0.000 1.120 275 I CB 2.227 40.222 38.000 -0.009 0.000 1.249 275 I HN 0.093 nan 8.210 nan 0.000 0.500 276 P HA 0.015 nan 4.420 nan 0.000 0.233 276 P C 0.043 177.357 177.300 0.023 0.000 1.167 276 P CA 0.762 63.900 63.100 0.063 0.000 0.770 276 P CB 0.218 31.942 31.700 0.041 0.000 0.837 277 E N -0.543 119.659 120.200 0.003 0.000 2.349 277 E HA 0.217 4.567 4.350 -0.000 0.000 0.265 277 E C -0.223 176.339 176.600 -0.062 0.000 1.064 277 E CA -0.619 55.757 56.400 -0.040 0.000 0.886 277 E CB 0.435 30.101 29.700 -0.055 0.000 1.036 277 E HN -0.229 nan 8.360 nan 0.000 0.413 278 V N 3.227 123.067 119.914 -0.124 0.000 2.521 278 V HA 0.026 4.146 4.120 -0.000 0.000 0.286 278 V C 0.169 176.161 176.094 -0.171 0.000 1.034 278 V CA 0.338 62.521 62.300 -0.195 0.000 1.045 278 V CB 0.165 31.757 31.823 -0.385 0.000 0.974 278 V HN 0.624 nan 8.190 nan 0.000 0.480 279 M N 6.784 126.320 119.600 -0.107 0.000 2.289 279 M HA 0.448 4.928 4.480 -0.000 0.000 0.354 279 M C -0.525 175.670 176.300 -0.175 0.000 1.210 279 M CA 0.188 55.393 55.300 -0.160 0.000 1.174 279 M CB 0.404 32.906 32.600 -0.163 0.000 1.297 279 M HN 0.443 nan 8.290 nan 0.000 0.423 280 I N 2.586 123.054 120.570 -0.170 0.000 2.371 280 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 280 I C -0.457 175.577 176.117 -0.138 0.000 1.028 280 I CA -0.420 60.858 61.300 -0.036 0.000 1.345 280 I CB 0.667 38.651 38.000 -0.027 0.000 1.407 280 I HN 0.424 nan 8.210 nan 0.000 0.501 281 F N 4.910 124.910 119.950 0.084 0.000 2.462 281 F HA 0.009 4.536 4.527 -0.000 0.000 0.360 281 F C 1.866 177.722 175.800 0.094 0.000 1.134 281 F CA 0.025 58.079 58.000 0.089 0.000 1.148 281 F CB 0.621 39.676 39.000 0.092 0.000 1.147 281 F HN 0.594 nan 8.300 nan 0.000 0.550 282 S N 0.145 115.956 115.700 0.184 0.000 2.419 282 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 282 S C 1.405 176.118 174.600 0.188 0.000 1.016 282 S CA 1.367 59.670 58.200 0.172 0.000 0.974 282 S CB -0.182 63.163 63.200 0.242 0.000 0.786 282 S HN 0.571 nan 8.310 nan 0.000 0.492 283 D N 1.682 122.207 120.400 0.209 0.000 2.347 283 D HA 0.031 4.671 4.640 -0.000 0.000 0.215 283 D C 2.171 178.575 176.300 0.173 0.000 0.976 283 D CA 1.094 55.194 54.000 0.168 0.000 0.884 283 D CB -0.178 40.713 40.800 0.152 0.000 0.915 283 D HN 0.676 nan 8.370 nan 0.000 0.526 284 S N -0.127 115.699 115.700 0.211 0.000 2.436 284 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 284 S C 1.112 175.834 174.600 0.203 0.000 1.014 284 S CA -0.163 58.157 58.200 0.201 0.000 0.950 284 S CB -0.361 62.976 63.200 0.229 0.000 0.784 284 S HN 0.147 nan 8.310 nan 0.000 0.504 285 I N 2.763 123.444 120.570 0.185 0.000 2.691 285 I HA 0.023 4.193 4.170 -0.000 0.000 0.288 285 I C -0.428 175.802 176.117 0.188 0.000 1.143 285 I CA 0.149 61.549 61.300 0.167 0.000 1.364 285 I CB -0.317 37.751 38.000 0.114 0.000 1.435 285 I HN 0.334 nan 8.210 nan 0.000 0.551 286 Y N 7.648 127.987 120.300 0.065 0.000 2.356 286 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 286 Y C -0.821 175.105 175.900 0.043 0.000 0.958 286 Y CA -0.841 57.290 58.100 0.051 0.000 1.196 286 Y CB 1.025 39.515 38.460 0.050 0.000 1.137 286 Y HN 0.196 nan 8.280 nan 0.000 0.485 287 V N 7.204 127.007 119.914 -0.184 0.000 2.378 287 V HA 0.444 4.564 4.120 -0.000 0.000 0.288 287 V C -0.700 175.235 176.094 -0.266 0.000 1.016 287 V CA -1.030 61.200 62.300 -0.117 0.000 0.840 287 V CB 1.485 33.277 31.823 -0.052 0.000 0.994 287 V HN 0.678 nan 8.190 nan 0.000 0.431 288 K N 4.120 124.434 120.400 -0.143 0.000 2.640 288 K HA 0.409 4.729 4.320 -0.000 0.000 0.245 288 K C -0.548 176.048 176.600 -0.006 0.000 0.962 288 K CA -0.370 55.852 56.287 -0.109 0.000 0.896 288 K CB 0.963 33.404 32.500 -0.099 0.000 1.147 288 K HN 0.805 nan 8.250 nan 0.000 0.445 289 D N 1.459 121.850 120.400 -0.016 0.000 3.996 289 D HA -0.272 4.368 4.640 -0.000 0.000 0.140 289 D C 0.490 176.801 176.300 0.017 0.000 0.829 289 D CA 2.142 56.145 54.000 0.005 0.000 1.111 289 D CB -0.528 40.281 40.800 0.014 0.000 0.516 289 D HN 0.855 nan 8.370 nan 0.000 0.517 290 D N 1.454 121.872 120.400 0.030 0.000 2.340 290 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 290 D C 0.186 176.517 176.300 0.052 0.000 1.081 290 D CA 0.340 54.361 54.000 0.034 0.000 0.842 290 D CB -0.132 40.685 40.800 0.029 0.000 0.934 290 D HN 0.413 nan 8.370 nan 0.000 0.511 291 E N 0.346 120.591 120.200 0.075 0.000 2.151 291 E HA 0.431 4.781 4.350 -0.000 0.000 0.275 291 E C -1.308 175.382 176.600 0.151 0.000 0.936 291 E CA -0.722 55.745 56.400 0.111 0.000 0.777 291 E CB 2.012 31.799 29.700 0.144 0.000 1.108 291 E HN -0.131 nan 8.360 nan 0.000 0.401 292 V N 5.554 125.551 119.914 0.139 0.000 2.540 292 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 292 V C -0.133 176.065 176.094 0.173 0.000 1.035 292 V CA -0.548 61.851 62.300 0.166 0.000 0.873 292 V CB 1.733 33.622 31.823 0.111 0.000 0.992 292 V HN 0.769 nan 8.190 nan 0.000 0.428 293 M N 6.028 125.766 119.600 0.230 0.000 2.464 293 M HA 0.826 5.306 4.480 -0.000 0.000 0.308 293 M C -1.403 175.000 176.300 0.172 0.000 1.127 293 M CA -0.631 54.754 55.300 0.141 0.000 0.913 293 M CB 2.305 34.906 32.600 0.002 0.000 1.689 293 M HN 0.682 nan 8.290 nan 0.000 0.445 294 L N 0.695 122.010 121.223 0.153 0.000 2.940 294 L HA 0.819 5.159 4.340 -0.000 0.000 0.270 294 L C -1.483 175.481 176.870 0.156 0.000 1.030 294 L CA -1.019 53.929 54.840 0.179 0.000 0.928 294 L CB 1.724 43.902 42.059 0.197 0.000 1.506 294 L HN 0.839 nan 8.230 nan 0.000 0.405 295 M N 0.638 120.341 119.600 0.171 0.000 2.572 295 M HA 0.909 5.388 4.480 -0.000 0.000 0.299 295 M C -1.720 174.691 176.300 0.186 0.000 1.205 295 M CA -0.595 54.702 55.300 -0.006 0.000 0.876 295 M CB 2.459 35.066 32.600 0.012 0.000 1.728 295 M HN 0.783 nan 8.290 nan 0.000 0.458 296 Y N -0.740 119.574 120.300 0.024 0.000 2.609 296 Y HA 0.938 5.488 4.550 -0.000 0.000 0.336 296 Y C -1.563 174.381 175.900 0.073 0.000 1.129 296 Y CA -1.472 56.700 58.100 0.119 0.000 1.040 296 Y CB 0.805 39.246 38.460 -0.032 0.000 1.310 296 Y HN 1.039 nan 8.280 nan 0.000 0.460 297 A N 1.253 124.287 122.820 0.356 0.000 2.295 297 A HA 0.835 5.155 4.320 -0.000 0.000 0.318 297 A C -1.357 176.350 177.584 0.204 0.000 1.134 297 A CA -0.817 51.370 52.037 0.250 0.000 0.827 297 A CB 1.119 20.276 19.000 0.261 0.000 1.136 297 A HN 0.798 nan 8.150 nan 0.000 0.493 298 V N 2.542 122.573 119.914 0.195 0.000 2.525 298 V HA 0.227 4.347 4.120 -0.000 0.000 0.299 298 V C -0.195 176.012 176.094 0.187 0.000 1.034 298 V CA -0.451 61.955 62.300 0.177 0.000 0.863 298 V CB 1.453 33.404 31.823 0.212 0.000 0.999 298 V HN 0.987 nan 8.190 nan 0.000 0.423 299 H N 6.097 125.194 119.070 0.046 0.000 2.911 299 H HA 0.133 4.689 4.556 -0.000 0.000 0.273 299 H C 1.052 176.396 175.328 0.027 0.000 1.157 299 H CA -0.628 55.428 56.048 0.013 0.000 1.402 299 H CB 1.159 30.925 29.762 0.007 0.000 1.463 299 H HN 0.820 nan 8.280 nan 0.000 0.475 300 Q N 3.797 123.492 119.800 -0.175 0.000 2.291 300 Q HA -0.159 4.181 4.340 -0.000 0.000 0.205 300 Q C 0.772 176.616 176.000 -0.260 0.000 0.970 300 Q CA 1.157 56.889 55.803 -0.119 0.000 0.876 300 Q CB -0.112 28.606 28.738 -0.033 0.000 0.935 300 Q HN 0.744 nan 8.270 nan 0.000 0.455 301 E N 1.054 120.890 120.200 -0.607 0.000 2.268 301 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 301 E C 1.449 177.860 176.600 -0.315 0.000 0.995 301 E CA 1.381 57.532 56.400 -0.414 0.000 0.836 301 E CB 0.238 29.725 29.700 -0.355 0.000 0.763 301 E HN 0.638 nan 8.360 nan 0.000 0.491 302 S N -0.602 114.863 115.700 -0.391 0.000 2.628 302 S HA 0.096 4.566 4.470 -0.000 0.000 0.246 302 S C 1.709 176.283 174.600 -0.044 0.000 1.062 302 S CA -0.487 57.639 58.200 -0.124 0.000 1.028 302 S CB -0.110 63.093 63.200 0.005 0.000 0.985 302 S HN 0.209 nan 8.310 nan 0.000 0.551 303 I N 2.957 123.503 120.570 -0.039 0.000 2.248 303 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 303 I C 2.065 178.199 176.117 0.028 0.000 1.107 303 I CA 1.921 63.229 61.300 0.012 0.000 1.373 303 I CB 0.035 38.053 38.000 0.030 0.000 1.055 303 I HN 0.392 nan 8.210 nan 0.000 0.418 304 V N -2.665 117.267 119.914 0.031 0.000 3.541 304 V HA 0.008 4.128 4.120 -0.000 0.000 0.267 304 V C 2.148 178.268 176.094 0.044 0.000 1.213 304 V CA 0.748 63.081 62.300 0.055 0.000 1.149 304 V CB -0.532 31.332 31.823 0.068 0.000 0.822 304 V HN 0.239 nan 8.190 nan 0.000 0.462 305 V N 1.772 121.700 119.914 0.022 0.000 2.233 305 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 305 V C 0.781 176.893 176.094 0.029 0.000 1.050 305 V CA 3.029 65.338 62.300 0.015 0.000 1.010 305 V CB -1.877 29.950 31.823 0.005 0.000 0.637 305 V HN 0.547 nan 8.190 nan 0.000 0.444 306 P HA -0.151 nan 4.420 nan 0.000 0.218 306 P C 1.367 178.723 177.300 0.094 0.000 1.148 306 P CA 1.352 64.483 63.100 0.051 0.000 0.822 306 P CB -0.064 31.661 31.700 0.041 0.000 0.784 307 E N 0.007 120.283 120.200 0.126 0.000 2.110 307 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 307 E C 1.920 178.611 176.600 0.151 0.000 0.988 307 E CA 0.757 57.301 56.400 0.240 0.000 0.804 307 E CB -0.948 28.902 29.700 0.250 0.000 0.745 307 E HN 0.404 nan 8.360 nan 0.000 0.458 308 N N 0.616 119.343 118.700 0.046 0.000 2.244 308 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 308 N C 1.812 177.279 175.510 -0.071 0.000 1.016 308 N CA 0.634 53.654 53.050 -0.050 0.000 0.866 308 N CB 0.052 38.515 38.487 -0.041 0.000 0.980 308 N HN 0.124 nan 8.380 nan 0.000 0.430 309 I N 1.991 122.554 120.570 -0.011 0.000 2.179 309 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 309 I C 1.682 177.810 176.117 0.018 0.000 1.088 309 I CA 1.300 62.597 61.300 -0.006 0.000 1.357 309 I CB -1.175 36.834 38.000 0.015 0.000 1.051 309 I HN 0.042 nan 8.210 nan 0.000 0.409 310 D N 1.127 121.587 120.400 0.100 0.000 2.144 310 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 310 D C 2.270 178.616 176.300 0.077 0.000 0.984 310 D CA 1.462 55.611 54.000 0.249 0.000 0.834 310 D CB -0.009 41.077 40.800 0.476 0.000 0.955 310 D HN 0.298 nan 8.370 nan 0.000 0.465 311 A N 0.932 123.526 122.820 -0.375 0.000 1.902 311 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 311 A C 2.370 179.702 177.584 -0.420 0.000 1.181 311 A CA 0.880 52.394 52.037 -0.872 0.000 0.623 311 A CB -0.729 17.674 19.000 -0.995 0.000 0.818 311 A HN 0.178 nan 8.150 nan 0.000 0.443 312 I N -0.707 119.714 120.570 -0.249 0.000 2.163 312 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 312 I C 2.785 178.823 176.117 -0.133 0.000 1.085 312 I CA 1.490 62.682 61.300 -0.181 0.000 1.347 312 I CB -0.309 37.615 38.000 -0.126 0.000 1.044 312 I HN 0.297 nan 8.210 nan 0.000 0.408 313 R N 0.603 121.074 120.500 -0.048 0.000 2.081 313 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 313 R C 2.404 178.684 176.300 -0.033 0.000 1.131 313 R CA 1.478 57.599 56.100 0.035 0.000 0.960 313 R CB -0.563 29.844 30.300 0.179 0.000 0.856 313 R HN 0.391 nan 8.270 nan 0.000 0.436 314 A N 0.740 123.413 122.820 -0.245 0.000 1.858 314 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 314 A C 2.291 179.695 177.584 -0.300 0.000 1.190 314 A CA 1.899 53.604 52.037 -0.553 0.000 0.617 314 A CB -0.830 17.705 19.000 -0.775 0.000 0.827 314 A HN 0.311 nan 8.150 nan 0.000 0.443 315 S N -0.953 114.584 115.700 -0.272 0.000 2.365 315 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 315 S C 1.729 176.227 174.600 -0.171 0.000 1.039 315 S CA 1.945 60.013 58.200 -0.220 0.000 1.033 315 S CB -0.349 62.704 63.200 -0.246 0.000 0.887 315 S HN 0.413 nan 8.310 nan 0.000 0.447 316 M N 0.611 120.123 119.600 -0.146 0.000 2.494 316 M HA 0.247 4.727 4.480 -0.000 0.000 0.232 316 M C 0.175 176.433 176.300 -0.069 0.000 1.137 316 M CA 0.418 55.654 55.300 -0.106 0.000 1.012 316 M CB -0.920 31.622 32.600 -0.095 0.000 1.567 316 M HN 0.228 nan 8.290 nan 0.000 0.486 317 K N 0.586 120.946 120.400 -0.067 0.000 3.148 317 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 317 K C 0.646 177.252 176.600 0.010 0.000 0.996 317 K CA 0.054 56.327 56.287 -0.024 0.000 0.737 317 K CB -2.176 30.307 32.500 -0.028 0.000 1.308 317 K HN 0.376 nan 8.250 nan 0.000 0.470 318 L N -0.848 120.393 121.223 0.029 0.000 2.209 318 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 318 L C 1.273 178.176 176.870 0.055 0.000 1.094 318 L CA 1.020 55.880 54.840 0.033 0.000 0.790 318 L CB -0.204 41.871 42.059 0.027 0.000 0.932 318 L HN 0.526 nan 8.230 nan 0.000 0.447 319 M N -3.458 116.205 119.600 0.105 0.000 3.231 319 M HA 0.297 4.777 4.480 -0.000 0.000 0.282 319 M C -0.593 175.793 176.300 0.142 0.000 1.126 319 M CA -0.837 54.517 55.300 0.090 0.000 0.820 319 M CB 1.394 34.024 32.600 0.050 0.000 1.624 319 M HN -0.162 nan 8.290 nan 0.000 0.535 320 S N 0.855 116.586 115.700 0.052 0.000 2.608 320 S HA 0.637 5.107 4.470 -0.000 0.000 0.261 320 S C 1.083 175.531 174.600 -0.254 0.000 1.314 320 S CA -0.007 58.199 58.200 0.009 0.000 0.992 320 S CB 1.187 64.372 63.200 -0.025 0.000 0.935 320 S HN 1.134 nan 8.310 nan 0.000 0.564 321 A N 0.661 123.189 122.820 -0.486 0.000 1.883 321 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 321 A C 2.149 179.409 177.584 -0.540 0.000 1.186 321 A CA 1.991 53.385 52.037 -1.072 0.000 0.624 321 A CB -1.417 17.259 19.000 -0.540 0.000 0.822 321 A HN 0.978 nan 8.150 nan 0.000 0.444 322 E N 0.138 120.171 120.200 -0.279 0.000 2.047 322 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 322 E C 1.510 178.028 176.600 -0.137 0.000 0.987 322 E CA 1.528 57.827 56.400 -0.168 0.000 0.799 322 E CB -0.173 29.463 29.700 -0.105 0.000 0.752 322 E HN 0.529 nan 8.360 nan 0.000 0.449 323 D N -0.586 119.743 120.400 -0.119 0.000 2.104 323 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 323 D C 1.971 178.226 176.300 -0.075 0.000 0.994 323 D CA 1.379 55.335 54.000 -0.074 0.000 0.830 323 D CB -0.651 40.123 40.800 -0.044 0.000 0.959 323 D HN 0.106 nan 8.370 nan 0.000 0.452 324 S N -0.354 115.281 115.700 -0.108 0.000 2.353 324 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 324 S C 2.042 176.608 174.600 -0.055 0.000 1.035 324 S CA 1.082 59.248 58.200 -0.057 0.000 1.025 324 S CB -0.169 63.014 63.200 -0.028 0.000 0.902 324 S HN 0.157 nan 8.310 nan 0.000 0.440 325 M N 0.714 120.246 119.600 -0.113 0.000 2.213 325 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 325 M C 2.433 178.705 176.300 -0.047 0.000 1.062 325 M CA 1.412 56.672 55.300 -0.066 0.000 1.105 325 M CB -0.398 32.146 32.600 -0.094 0.000 1.385 325 M HN 0.372 nan 8.290 nan 0.000 0.417 326 R N 1.159 121.626 120.500 -0.055 0.000 2.075 326 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 326 R C 1.810 178.096 176.300 -0.024 0.000 1.126 326 R CA 1.487 57.565 56.100 -0.038 0.000 0.963 326 R CB -0.284 29.992 30.300 -0.039 0.000 0.858 326 R HN 0.336 nan 8.270 nan 0.000 0.435 327 I N 0.473 121.031 120.570 -0.020 0.000 2.233 327 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 327 I C 2.148 178.263 176.117 -0.004 0.000 1.093 327 I CA 1.431 62.725 61.300 -0.010 0.000 1.380 327 I CB -0.313 37.684 38.000 -0.006 0.000 1.067 327 I HN 0.210 nan 8.210 nan 0.000 0.413 328 T N 0.894 115.449 114.554 0.001 0.000 2.652 328 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 328 T C 1.732 176.435 174.700 0.004 0.000 1.039 328 T CA 1.714 63.820 62.100 0.009 0.000 1.153 328 T CB -0.364 68.518 68.868 0.025 0.000 0.863 328 T HN 0.273 nan 8.240 nan 0.000 0.428 329 N N 0.871 119.569 118.700 -0.004 0.000 2.043 329 N HA -0.101 4.639 4.740 -0.000 0.000 0.193 329 N C 1.912 177.417 175.510 -0.008 0.000 1.037 329 N CA 0.958 54.003 53.050 -0.008 0.000 0.851 329 N CB -0.456 38.020 38.487 -0.017 0.000 1.027 329 N HN 0.382 nan 8.380 nan 0.000 0.422 330 E N 1.033 121.227 120.200 -0.009 0.000 2.047 330 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 330 E C 1.793 178.390 176.600 -0.004 0.000 0.987 330 E CA 1.325 57.721 56.400 -0.008 0.000 0.799 330 E CB -0.102 29.592 29.700 -0.009 0.000 0.752 330 E HN 0.418 nan 8.360 nan 0.000 0.449 331 S N 0.136 115.834 115.700 -0.003 0.000 2.423 331 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 331 S C 2.047 176.648 174.600 0.002 0.000 1.014 331 S CA 0.741 58.941 58.200 -0.000 0.000 0.965 331 S CB -0.305 62.895 63.200 0.001 0.000 0.785 331 S HN 0.285 nan 8.310 nan 0.000 0.495 332 L N 0.948 122.173 121.223 0.003 0.000 2.607 332 L HA 0.355 4.695 4.340 -0.000 0.000 0.228 332 L C 1.439 178.312 176.870 0.006 0.000 1.123 332 L CA 0.189 55.033 54.840 0.007 0.000 0.890 332 L CB -0.504 41.561 42.059 0.010 0.000 1.103 332 L HN 0.562 nan 8.230 nan 0.000 0.468 333 G N 1.579 110.380 108.800 0.001 0.000 2.272 333 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 333 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 333 G C 0.112 175.011 174.900 -0.003 0.000 1.067 333 G CA -0.307 44.793 45.100 -0.001 0.000 0.902 333 G HN 0.136 nan 8.290 nan 0.000 0.500 334 I N 0.101 120.668 120.570 -0.005 0.000 2.575 334 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 334 I C 1.266 177.374 176.117 -0.016 0.000 1.085 334 I CA -0.482 60.813 61.300 -0.009 0.000 1.403 334 I CB 0.770 38.765 38.000 -0.009 0.000 1.409 334 I HN 0.118 nan 8.210 nan 0.000 0.557 335 L N 6.193 127.403 121.223 -0.021 0.000 2.335 335 L HA 0.606 4.946 4.340 -0.000 0.000 0.268 335 L C 0.161 177.007 176.870 -0.040 0.000 1.016 335 L CA -0.804 54.021 54.840 -0.026 0.000 0.805 335 L CB 1.410 43.455 42.059 -0.025 0.000 1.311 335 L HN 0.638 nan 8.230 nan 0.000 0.456 336 K N -0.818 119.558 120.400 -0.041 0.000 2.430 336 K HA 0.841 5.161 4.320 -0.000 0.000 0.268 336 K C -0.103 176.462 176.600 -0.058 0.000 1.043 336 K CA -0.337 55.915 56.287 -0.059 0.000 0.899 336 K CB 1.679 34.147 32.500 -0.053 0.000 1.472 336 K HN 0.695 nan 8.250 nan 0.000 0.451 337 G N -0.188 108.556 108.800 -0.092 0.000 2.553 337 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.242 337 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.242 337 G C -1.196 173.611 174.900 -0.154 0.000 1.277 337 G CA -0.081 44.962 45.100 -0.095 0.000 0.910 337 G HN 0.539 nan 8.290 nan 0.000 0.576 338 Y N 0.188 120.478 120.300 -0.015 0.000 2.402 338 Y HA 0.397 4.947 4.550 -0.000 0.000 0.333 338 Y C 1.573 177.463 175.900 -0.017 0.000 1.076 338 Y CA 0.445 58.538 58.100 -0.012 0.000 1.299 338 Y CB 1.374 39.844 38.460 0.017 0.000 1.197 338 Y HN 0.646 nan 8.280 nan 0.000 0.517 339 L N 3.942 125.222 121.223 0.095 0.000 2.162 339 L HA 0.264 4.603 4.340 -0.000 0.000 0.205 339 L C -0.098 176.816 176.870 0.074 0.000 1.086 339 L CA 1.406 56.273 54.840 0.044 0.000 0.778 339 L CB 0.116 42.166 42.059 -0.015 0.000 0.928 339 L HN 0.665 nan 8.230 nan 0.000 0.446 340 I N 0.000 120.653 120.570 0.139 0.000 2.984 340 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 340 I CA 0.000 61.395 61.300 0.159 0.000 1.566 340 I CB 0.000 38.054 38.000 0.089 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494