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 3h53_1_B DATA FIRST_RESID 18 DATA SEQUENCE LDNGLLQTPP MGWLAWERFR cNINcDEDPK NcISEQLFME MADRMAQDGW DATA SEQUENCE RDMGYTYLNI DDcWIGGRDA SGRLMPDPKR FPHGIPFLAD YVHSLGLKLG DATA SEQUENCE IYADMGNFTc MGYPGTTLDK VVQDAQTFAE WKVDMLKLDG cFSTPEERAQ DATA SEQUENCE GYPKMAAALN ATGRPIAFSc SWPAYEGGLP PRVQYSLLAD IcNLWRNYDD DATA SEQUENCE IQDSWWSVLS ILNWFVEHQD ILQPVAGPGH WNDPDMLLIG NFGLSLEQSR DATA SEQUENCE AQMALWTVLA APLLMSTDLR TISAQNMDIL QNPLMIKINQ DPLGIQGRRI DATA SEQUENCE HKEKSLIEVY MRPLSNKASA LVFFSCRTDM PYRYHSSLGQ LNFTGSVIYE DATA SEQUENCE AQDVYSGDII SGLRDETNFT VIINPSGVVM WYLYPIK 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.968 176.870 0.163 0.000 1.165 18 L CA 0.000 54.962 54.840 0.203 0.000 0.813 18 L CB 0.000 42.213 42.059 0.257 0.000 0.961 19 D N 2.395 122.870 120.400 0.126 0.000 2.934 19 D HA 0.202 4.841 4.640 -0.002 0.000 0.237 19 D C 0.550 176.907 176.300 0.095 0.000 1.158 19 D CA 0.278 54.339 54.000 0.101 0.000 0.971 19 D CB 0.111 40.957 40.800 0.077 0.000 1.123 19 D HN 0.570 nan 8.370 nan 0.000 0.467 20 N N 0.102 118.869 118.700 0.111 0.000 2.214 20 N HA 0.143 4.882 4.740 -0.002 0.000 0.214 20 N C 1.380 176.950 175.510 0.099 0.000 1.132 20 N CA 0.192 53.304 53.050 0.104 0.000 0.856 20 N CB 0.349 38.909 38.487 0.121 0.000 1.020 20 N HN 0.173 nan 8.380 nan 0.000 0.509 21 G N 0.006 108.863 108.800 0.096 0.000 2.179 21 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 21 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 21 G C -0.321 174.645 174.900 0.110 0.000 0.977 21 G CA 0.587 45.741 45.100 0.090 0.000 0.641 21 G HN 0.353 nan 8.290 nan 0.000 0.533 22 L N 0.159 121.463 121.223 0.135 0.000 2.352 22 L HA 0.672 5.010 4.340 -0.002 0.000 0.269 22 L C 1.453 178.440 176.870 0.195 0.000 1.034 22 L CA -1.146 53.796 54.840 0.170 0.000 0.806 22 L CB 1.342 43.517 42.059 0.193 0.000 1.244 22 L HN 0.159 nan 8.230 nan 0.000 0.447 23 L N 1.792 123.156 121.223 0.234 0.000 3.660 23 L HA -0.246 4.093 4.340 -0.002 0.000 0.440 23 L C 1.056 178.162 176.870 0.394 0.000 1.262 23 L CA -0.207 54.822 54.840 0.314 0.000 0.837 23 L CB -1.025 41.246 42.059 0.354 0.000 1.689 23 L HN 0.824 nan 8.230 nan 0.000 0.890 24 Q N -0.364 119.593 119.800 0.263 0.000 2.364 24 Q HA -0.033 4.306 4.340 -0.002 0.000 0.209 24 Q C 1.292 177.532 176.000 0.400 0.000 0.977 24 Q CA 1.708 57.655 55.803 0.240 0.000 0.885 24 Q CB -0.060 28.764 28.738 0.143 0.000 0.941 24 Q HN 0.848 nan 8.270 nan 0.000 0.464 25 T N -2.939 111.819 114.554 0.340 0.000 2.916 25 T HA 0.565 4.914 4.350 -0.002 0.000 0.292 25 T C -2.879 171.686 174.700 -0.225 0.000 1.064 25 T CA -2.562 59.617 62.100 0.132 0.000 1.011 25 T CB 2.354 71.213 68.868 -0.016 0.000 1.152 25 T HN -0.291 nan 8.240 nan 0.000 0.510 26 P HA 0.197 nan 4.420 nan 0.000 0.266 26 P C -2.392 174.646 177.300 -0.437 0.000 1.195 26 P CA -0.850 61.550 63.100 -1.168 0.000 0.768 26 P CB -0.436 30.619 31.700 -1.075 0.000 0.838 27 P HA 0.140 nan 4.420 nan 0.000 0.271 27 P C -0.708 176.565 177.300 -0.044 0.000 1.216 27 P CA 0.528 63.575 63.100 -0.090 0.000 0.776 27 P CB 0.547 32.120 31.700 -0.213 0.000 0.881 28 M N 1.910 121.561 119.600 0.085 0.000 2.393 28 M HA 0.692 5.170 4.480 -0.002 0.000 0.316 28 M C 0.484 176.974 176.300 0.316 0.000 1.087 28 M CA 0.006 55.340 55.300 0.056 0.000 0.937 28 M CB 2.666 35.095 32.600 -0.284 0.000 1.668 28 M HN 0.647 nan 8.290 nan 0.000 0.438 29 G N 1.535 110.614 108.800 0.464 0.000 2.441 29 G HA2 0.320 4.279 3.960 -0.002 0.000 0.225 29 G HA3 0.320 4.279 3.960 -0.002 0.000 0.225 29 G C -2.887 172.269 174.900 0.427 0.000 1.200 29 G CA -0.685 44.718 45.100 0.504 0.000 0.947 29 G HN 0.715 nan 8.290 nan 0.000 0.484 30 W N 0.291 121.684 121.300 0.155 0.000 2.957 30 W HA 0.804 5.462 4.660 -0.003 0.000 0.336 30 W C -1.578 175.030 176.519 0.148 0.000 1.087 30 W CA -0.821 56.565 57.345 0.069 0.000 1.235 30 W CB 1.713 31.155 29.460 -0.030 0.000 1.399 30 W HN 0.485 nan 8.180 nan 0.000 0.480 31 L N 5.448 126.411 121.223 -0.434 0.000 2.386 31 L HA 0.573 4.912 4.340 -0.002 0.000 0.271 31 L C 0.919 177.276 176.870 -0.855 0.000 0.993 31 L CA -0.259 54.384 54.840 -0.329 0.000 0.819 31 L CB 2.293 44.298 42.059 -0.090 0.000 1.294 31 L HN 0.771 nan 8.230 nan 0.000 0.414 32 A N 5.111 127.665 122.820 -0.443 0.000 2.014 32 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 32 A C 1.731 179.309 177.584 -0.010 0.000 1.163 32 A CA 0.823 52.675 52.037 -0.309 0.000 0.652 32 A CB -0.471 18.714 19.000 0.308 0.000 0.808 32 A HN 1.001 nan 8.150 nan 0.000 0.449 33 W N 0.852 122.086 121.300 -0.111 0.000 2.329 33 W HA -0.175 4.484 4.660 -0.001 0.000 0.324 33 W C 2.025 178.516 176.519 -0.047 0.000 1.222 33 W CA 2.064 59.386 57.345 -0.038 0.000 1.270 33 W CB -0.211 29.231 29.460 -0.030 0.000 1.167 33 W HN 0.434 nan 8.180 nan 0.000 0.467 34 E N 0.775 120.898 120.200 -0.128 0.000 2.070 34 E HA -0.282 4.067 4.350 -0.002 0.000 0.197 34 E C 2.138 178.540 176.600 -0.329 0.000 1.004 34 E CA 1.805 58.071 56.400 -0.225 0.000 0.805 34 E CB -0.306 29.347 29.700 -0.079 0.000 0.744 34 E HN 0.114 nan 8.360 nan 0.000 0.451 35 R N -0.940 119.358 120.500 -0.336 0.000 2.100 35 R HA 0.017 4.356 4.340 -0.002 0.000 0.220 35 R C 1.898 177.809 176.300 -0.649 0.000 1.091 35 R CA 1.171 56.974 56.100 -0.495 0.000 0.986 35 R CB -0.430 29.487 30.300 -0.638 0.000 0.888 35 R HN 0.137 nan 8.270 nan 0.000 0.444 36 F N 0.287 120.122 119.950 -0.191 0.000 2.717 36 F HA 0.380 4.905 4.527 -0.003 0.000 0.297 36 F C 0.944 176.588 175.800 -0.260 0.000 1.113 36 F CA -0.335 57.576 58.000 -0.149 0.000 1.319 36 F CB 0.295 39.265 39.000 -0.050 0.000 1.097 36 F HN -0.182 nan 8.300 nan 0.000 0.595 37 R N -0.358 119.892 120.500 -0.416 0.000 3.835 37 R HA -0.345 3.994 4.340 -0.002 0.000 0.455 37 R C 0.657 176.724 176.300 -0.388 0.000 0.241 37 R CA 1.437 56.940 56.100 -0.995 0.000 1.439 37 R CB -1.918 27.888 30.300 -0.823 0.000 0.987 37 R HN 0.298 nan 8.270 nan 0.000 0.570 38 c N 3.013 121.497 118.600 -0.193 0.000 2.352 38 c HA 0.224 4.793 4.570 -0.002 0.000 0.321 38 c C 0.257 174.417 174.090 0.116 0.000 1.407 38 c CA -0.560 55.853 56.329 0.139 0.000 1.783 38 c CB -2.084 40.607 42.510 0.301 0.000 2.698 38 c HN 0.350 nan 8.230 nan 0.000 0.555 39 N N 1.780 120.527 118.700 0.078 0.000 2.399 39 N HA 0.161 4.900 4.740 -0.002 0.000 0.259 39 N C 0.700 176.276 175.510 0.111 0.000 1.160 39 N CA -0.010 53.091 53.050 0.085 0.000 0.946 39 N CB 0.312 38.847 38.487 0.080 0.000 1.156 39 N HN 0.712 nan 8.380 nan 0.000 0.489 40 I N -0.392 120.250 120.570 0.119 0.000 4.082 40 I HA 0.372 4.541 4.170 -0.002 0.000 0.337 40 I C 0.290 176.461 176.117 0.090 0.000 1.352 40 I CA -0.460 60.919 61.300 0.132 0.000 1.097 40 I CB -0.037 38.081 38.000 0.196 0.000 1.048 40 I HN 0.128 nan 8.210 nan 0.000 0.393 41 N N 1.719 120.459 118.700 0.067 0.000 2.895 41 N HA 0.137 4.875 4.740 -0.002 0.000 0.277 41 N C 0.692 176.219 175.510 0.028 0.000 1.185 41 N CA -0.056 53.021 53.050 0.045 0.000 1.106 41 N CB 0.065 38.573 38.487 0.036 0.000 1.422 41 N HN 0.367 nan 8.380 nan 0.000 0.521 42 c N 0.548 119.161 118.600 0.022 0.000 2.468 42 c HA 0.035 4.604 4.570 -0.002 0.000 0.277 42 c C 1.905 175.993 174.090 -0.003 0.000 1.400 42 c CA -0.117 56.212 56.329 0.000 0.000 1.770 42 c CB -0.289 42.213 42.510 -0.014 0.000 1.905 42 c HN 0.595 nan 8.230 nan 0.000 0.519 43 D N 1.118 121.521 120.400 0.004 0.000 2.117 43 D HA -0.107 4.531 4.640 -0.002 0.000 0.197 43 D C 2.069 178.370 176.300 0.001 0.000 0.987 43 D CA 1.319 55.320 54.000 0.001 0.000 0.829 43 D CB -0.308 40.495 40.800 0.005 0.000 0.961 43 D HN 0.618 nan 8.370 nan 0.000 0.460 44 E N -0.514 119.689 120.200 0.005 0.000 2.276 44 E HA -0.030 4.319 4.350 -0.002 0.000 0.193 44 E C 0.105 176.708 176.600 0.005 0.000 0.983 44 E CA 0.340 56.743 56.400 0.005 0.000 0.861 44 E CB 0.557 30.261 29.700 0.007 0.000 0.817 44 E HN -0.008 nan 8.360 nan 0.000 0.485 45 D N -0.150 120.255 120.400 0.008 0.000 2.772 45 D HA 0.086 4.725 4.640 -0.002 0.000 0.326 45 D C -1.973 174.327 176.300 0.001 0.000 1.207 45 D CA -1.892 52.115 54.000 0.012 0.000 0.777 45 D CB 0.778 41.593 40.800 0.024 0.000 1.169 45 D HN -0.105 nan 8.370 nan 0.000 0.506 46 P HA -0.097 nan 4.420 nan 0.000 0.223 46 P C 1.212 178.481 177.300 -0.052 0.000 1.151 46 P CA 0.569 63.649 63.100 -0.034 0.000 0.787 46 P CB 0.688 32.369 31.700 -0.032 0.000 0.788 47 K N -0.349 120.031 120.400 -0.033 0.000 2.361 47 K HA 0.093 4.412 4.320 -0.002 0.000 0.196 47 K C 1.370 177.939 176.600 -0.050 0.000 1.039 47 K CA 0.649 56.910 56.287 -0.044 0.000 1.001 47 K CB -0.128 32.365 32.500 -0.012 0.000 0.795 47 K HN 0.022 nan 8.250 nan 0.000 0.495 48 N N -0.683 118.017 118.700 0.000 0.000 2.159 48 N HA 0.040 4.779 4.740 -0.002 0.000 0.217 48 N C -0.064 175.471 175.510 0.041 0.000 1.223 48 N CA 0.089 53.190 53.050 0.085 0.000 0.896 48 N CB 0.300 38.935 38.487 0.246 0.000 1.064 48 N HN 0.209 nan 8.380 nan 0.000 0.518 49 c N 0.823 119.409 118.600 -0.024 0.000 2.656 49 c HA 0.424 4.993 4.570 -0.002 0.000 0.391 49 c C 0.989 175.032 174.090 -0.077 0.000 1.300 49 c CA -1.247 55.076 56.329 -0.010 0.000 2.302 49 c CB -0.020 42.489 42.510 -0.002 0.000 2.655 49 c HN 0.105 nan 8.230 nan 0.000 0.656 50 I N 4.289 124.873 120.570 0.023 0.000 2.576 50 I HA 0.257 4.425 4.170 -0.002 0.000 0.288 50 I C 0.860 176.988 176.117 0.018 0.000 1.126 50 I CA 1.345 62.704 61.300 0.099 0.000 1.362 50 I CB -1.204 36.981 38.000 0.309 0.000 1.419 50 I HN 1.064 nan 8.210 nan 0.000 0.533 51 S N 3.888 119.467 115.700 -0.201 0.000 2.615 51 S HA 0.346 4.815 4.470 -0.002 0.000 0.269 51 S C 0.645 174.929 174.600 -0.526 0.000 1.161 51 S CA -0.717 57.116 58.200 -0.610 0.000 0.817 51 S CB 1.842 64.830 63.200 -0.354 0.000 1.131 51 S HN 0.622 nan 8.310 nan 0.000 0.467 52 E N 0.580 120.357 120.200 -0.705 0.000 2.153 52 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 52 E C 1.752 178.322 176.600 -0.050 0.000 0.988 52 E CA 1.239 57.554 56.400 -0.141 0.000 0.811 52 E CB -0.376 29.315 29.700 -0.015 0.000 0.746 52 E HN 0.716 nan 8.360 nan 0.000 0.466 53 Q N 0.585 120.295 119.800 -0.150 0.000 2.061 53 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 53 Q C 2.322 178.204 176.000 -0.197 0.000 0.984 53 Q CA 1.607 57.319 55.803 -0.150 0.000 0.846 53 Q CB -0.147 28.502 28.738 -0.148 0.000 0.902 53 Q HN 0.408 nan 8.270 nan 0.000 0.421 54 L N 0.119 121.167 121.223 -0.292 0.000 1.990 54 L HA -0.198 4.141 4.340 -0.002 0.000 0.213 54 L C 2.015 178.578 176.870 -0.512 0.000 1.072 54 L CA 1.922 56.467 54.840 -0.492 0.000 0.755 54 L CB -0.658 40.964 42.059 -0.728 0.000 0.889 54 L HN 0.275 nan 8.230 nan 0.000 0.432 55 F N -1.231 118.604 119.950 -0.192 0.000 2.186 55 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 55 F C 2.407 178.121 175.800 -0.144 0.000 1.090 55 F CA 1.414 59.323 58.000 -0.152 0.000 1.307 55 F CB -0.643 38.367 39.000 0.016 0.000 1.019 55 F HN 0.046 nan 8.300 nan 0.000 0.489 56 M N -0.319 119.299 119.600 0.030 0.000 2.117 56 M HA -0.208 4.270 4.480 -0.002 0.000 0.262 56 M C 2.067 178.358 176.300 -0.016 0.000 1.065 56 M CA 1.703 56.982 55.300 -0.035 0.000 1.114 56 M CB -0.490 31.940 32.600 -0.282 0.000 1.361 56 M HN 0.148 nan 8.290 nan 0.000 0.408 57 E N -0.173 119.956 120.200 -0.118 0.000 2.106 57 E HA -0.158 4.190 4.350 -0.002 0.000 0.192 57 E C 2.056 178.547 176.600 -0.182 0.000 0.984 57 E CA 1.017 57.340 56.400 -0.129 0.000 0.806 57 E CB 0.009 29.610 29.700 -0.165 0.000 0.750 57 E HN 0.431 nan 8.360 nan 0.000 0.458 58 M N 0.214 119.617 119.600 -0.329 0.000 2.175 58 M HA -0.060 4.419 4.480 -0.002 0.000 0.264 58 M C 2.445 178.565 176.300 -0.301 0.000 1.063 58 M CA 1.025 56.023 55.300 -0.502 0.000 1.119 58 M CB -0.979 30.991 32.600 -1.051 0.000 1.377 58 M HN 0.089 nan 8.290 nan 0.000 0.415 59 A N 0.748 123.486 122.820 -0.136 0.000 1.883 59 A HA -0.196 4.122 4.320 -0.002 0.000 0.217 59 A C 1.884 179.469 177.584 0.003 0.000 1.186 59 A CA 2.014 54.040 52.037 -0.018 0.000 0.624 59 A CB -0.775 18.289 19.000 0.106 0.000 0.822 59 A HN 0.406 nan 8.150 nan 0.000 0.444 60 D N -0.396 120.027 120.400 0.039 0.000 2.104 60 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 60 D C 2.155 178.472 176.300 0.028 0.000 0.994 60 D CA 1.127 55.149 54.000 0.038 0.000 0.830 60 D CB -0.365 40.470 40.800 0.057 0.000 0.959 60 D HN 0.292 nan 8.370 nan 0.000 0.452 61 R N 0.127 120.632 120.500 0.007 0.000 2.081 61 R HA -0.018 4.320 4.340 -0.002 0.000 0.235 61 R C 2.447 178.886 176.300 0.231 0.000 1.131 61 R CA 0.677 56.823 56.100 0.076 0.000 0.960 61 R CB -0.583 29.720 30.300 0.004 0.000 0.856 61 R HN 0.350 nan 8.270 nan 0.000 0.436 62 M N -0.096 119.582 119.600 0.131 0.000 2.175 62 M HA -0.089 4.390 4.480 -0.002 0.000 0.264 62 M C 2.432 178.865 176.300 0.222 0.000 1.063 62 M CA 1.779 57.228 55.300 0.249 0.000 1.119 62 M CB -0.323 32.321 32.600 0.072 0.000 1.377 62 M HN 0.156 nan 8.290 nan 0.000 0.415 63 A N -0.192 122.689 122.820 0.102 0.000 1.897 63 A HA -0.146 4.172 4.320 -0.002 0.000 0.215 63 A C 1.969 179.578 177.584 0.041 0.000 1.181 63 A CA 1.284 53.351 52.037 0.050 0.000 0.620 63 A CB -0.424 18.571 19.000 -0.008 0.000 0.821 63 A HN 0.538 nan 8.150 nan 0.000 0.443 64 Q N -0.896 118.933 119.800 0.048 0.000 2.302 64 Q HA -0.029 4.310 4.340 -0.002 0.000 0.202 64 Q C 0.272 176.269 176.000 -0.005 0.000 0.936 64 Q CA 0.939 56.753 55.803 0.018 0.000 0.886 64 Q CB 0.212 28.960 28.738 0.018 0.000 0.986 64 Q HN 0.477 nan 8.270 nan 0.000 0.487 65 D N -1.065 119.341 120.400 0.010 0.000 2.368 65 D HA 0.163 4.802 4.640 -0.002 0.000 0.218 65 D C 0.759 176.832 176.300 -0.377 0.000 1.112 65 D CA 0.600 54.522 54.000 -0.130 0.000 0.834 65 D CB 0.863 41.644 40.800 -0.031 0.000 0.953 65 D HN 0.342 nan 8.370 nan 0.000 0.505 66 G N 0.152 108.822 108.800 -0.217 0.000 2.195 66 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.246 66 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.246 66 G C 1.114 175.931 174.900 -0.138 0.000 0.984 66 G CA 0.145 45.115 45.100 -0.217 0.000 0.633 66 G HN 0.339 nan 8.290 nan 0.000 0.525 67 W N 0.489 121.819 121.300 0.050 0.000 2.332 67 W HA 0.009 4.668 4.660 -0.002 0.000 0.321 67 W C 2.772 179.423 176.519 0.220 0.000 1.219 67 W CA 1.750 59.168 57.345 0.122 0.000 1.277 67 W CB -0.433 29.032 29.460 0.009 0.000 1.161 67 W HN 0.324 nan 8.180 nan 0.000 0.476 68 R N 0.764 121.473 120.500 0.349 0.000 2.083 68 R HA -0.186 4.153 4.340 -0.002 0.000 0.237 68 R C 1.564 177.947 176.300 0.138 0.000 1.137 68 R CA 2.254 58.483 56.100 0.215 0.000 0.951 68 R CB -0.699 29.676 30.300 0.126 0.000 0.851 68 R HN 0.078 nan 8.270 nan 0.000 0.434 69 D N 0.139 120.594 120.400 0.093 0.000 2.218 69 D HA -0.160 4.479 4.640 -0.002 0.000 0.204 69 D C 1.625 177.951 176.300 0.044 0.000 0.976 69 D CA 0.999 55.025 54.000 0.042 0.000 0.853 69 D CB -0.007 40.797 40.800 0.007 0.000 0.939 69 D HN 0.254 nan 8.370 nan 0.000 0.481 70 M N -1.185 118.473 119.600 0.095 0.000 2.556 70 M HA 0.191 4.670 4.480 -0.002 0.000 0.245 70 M C 1.411 177.730 176.300 0.031 0.000 1.128 70 M CA 0.489 55.841 55.300 0.087 0.000 1.069 70 M CB 0.160 32.861 32.600 0.168 0.000 1.469 70 M HN 0.193 nan 8.290 nan 0.000 0.494 71 G N -0.706 108.124 108.800 0.050 0.000 2.229 71 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.189 71 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.189 71 G C -0.323 174.541 174.900 -0.059 0.000 1.000 71 G CA -0.663 44.407 45.100 -0.050 0.000 0.663 71 G HN 0.406 nan 8.290 nan 0.000 0.493 72 Y N 2.775 123.172 120.300 0.163 0.000 2.640 72 Y HA 0.372 4.921 4.550 -0.002 0.000 0.355 72 Y C 2.012 178.001 175.900 0.149 0.000 1.088 72 Y CA 0.945 59.161 58.100 0.194 0.000 1.443 72 Y CB 0.668 39.294 38.460 0.277 0.000 1.224 72 Y HN 0.240 nan 8.280 nan 0.000 0.516 73 T N -1.545 113.130 114.554 0.202 0.000 3.000 73 T HA 0.129 4.478 4.350 -0.002 0.000 0.248 73 T C 0.017 174.698 174.700 -0.033 0.000 1.034 73 T CA -0.000 62.118 62.100 0.031 0.000 1.060 73 T CB -0.163 68.628 68.868 -0.128 0.000 0.983 73 T HN 0.215 nan 8.240 nan 0.000 0.482 74 Y N 1.807 122.211 120.300 0.173 0.000 2.316 74 Y HA 0.559 5.108 4.550 -0.002 0.000 0.331 74 Y C 0.143 176.179 175.900 0.227 0.000 1.083 74 Y CA -1.457 56.748 58.100 0.175 0.000 1.206 74 Y CB 0.995 39.549 38.460 0.157 0.000 1.195 74 Y HN 0.096 nan 8.280 nan 0.000 0.497 75 L N 5.831 127.262 121.223 0.346 0.000 2.353 75 L HA 0.492 4.831 4.340 -0.002 0.000 0.270 75 L C -1.634 175.461 176.870 0.376 0.000 1.003 75 L CA -0.447 54.622 54.840 0.382 0.000 0.862 75 L CB 0.384 42.584 42.059 0.235 0.000 1.221 75 L HN 0.725 nan 8.230 nan 0.000 0.430 76 N N 5.565 124.544 118.700 0.465 0.000 2.392 76 N HA 0.492 5.231 4.740 -0.002 0.000 0.283 76 N C -0.251 175.457 175.510 0.331 0.000 1.003 76 N CA -0.346 52.880 53.050 0.293 0.000 0.892 76 N CB 2.247 40.871 38.487 0.227 0.000 1.193 76 N HN 0.511 nan 8.380 nan 0.000 0.487 77 I N 0.919 121.513 120.570 0.041 0.000 2.529 77 I HA 0.098 4.266 4.170 -0.002 0.000 0.284 77 I C 0.919 177.128 176.117 0.154 0.000 1.082 77 I CA 0.033 61.324 61.300 -0.015 0.000 1.406 77 I CB 0.677 38.358 38.000 -0.531 0.000 1.405 77 I HN 0.488 nan 8.210 nan 0.000 0.548 78 D N 3.195 123.754 120.400 0.264 0.000 2.577 78 D HA 0.139 4.777 4.640 -0.002 0.000 0.248 78 D C -0.325 175.885 176.300 -0.151 0.000 1.181 78 D CA -0.414 53.628 54.000 0.070 0.000 1.083 78 D CB 0.629 41.507 40.800 0.130 0.000 1.198 78 D HN 0.462 nan 8.370 nan 0.000 0.626 79 D N -1.007 118.948 120.400 -0.742 0.000 2.362 79 D HA 0.036 4.675 4.640 -0.002 0.000 0.238 79 D C 0.049 176.270 176.300 -0.132 0.000 1.212 79 D CA 0.171 53.757 54.000 -0.690 0.000 0.902 79 D CB 0.451 40.797 40.800 -0.756 0.000 1.180 79 D HN 0.597 nan 8.370 nan 0.000 0.445 80 c N 1.112 119.426 118.600 -0.476 0.000 4.534 80 c HA -0.118 4.451 4.570 -0.002 0.000 0.275 80 c C 1.611 175.503 174.090 -0.330 0.000 1.291 80 c CA 0.072 55.845 56.329 -0.927 0.000 1.876 80 c CB -2.597 39.728 42.510 -0.309 0.000 1.339 80 c HN 0.791 nan 8.230 nan 0.000 0.746 81 W N 0.301 121.480 121.300 -0.202 0.000 2.812 81 W HA 0.472 5.131 4.660 -0.003 0.000 0.263 81 W C 0.509 176.984 176.519 -0.074 0.000 1.284 81 W CA -0.132 57.165 57.345 -0.080 0.000 1.430 81 W CB -0.582 28.728 29.460 -0.251 0.000 1.088 81 W HN 0.372 nan 8.180 nan 0.000 0.623 82 I N 2.342 122.471 120.570 -0.736 0.000 2.496 82 I HA 0.196 4.365 4.170 -0.002 0.000 0.285 82 I C 1.783 177.877 176.117 -0.038 0.000 1.080 82 I CA 0.539 61.433 61.300 -0.675 0.000 1.404 82 I CB 1.197 38.778 38.000 -0.698 0.000 1.403 82 I HN -0.007 nan 8.210 nan 0.000 0.539 83 G N 3.997 112.796 108.800 -0.001 0.000 2.447 83 G HA2 0.459 4.418 3.960 -0.002 0.000 0.211 83 G HA3 0.459 4.418 3.960 -0.002 0.000 0.211 83 G C 0.545 175.475 174.900 0.051 0.000 1.184 83 G CA 0.769 45.922 45.100 0.090 0.000 0.813 83 G HN 0.869 nan 8.290 nan 0.000 0.540 84 G N -1.247 107.568 108.800 0.024 0.000 2.364 84 G HA2 0.496 4.454 3.960 -0.002 0.000 0.286 84 G HA3 0.496 4.454 3.960 -0.002 0.000 0.286 84 G C -1.602 173.308 174.900 0.016 0.000 1.241 84 G CA -0.998 44.110 45.100 0.013 0.000 0.887 84 G HN 0.308 nan 8.290 nan 0.000 0.484 85 R N 0.676 121.183 120.500 0.011 0.000 2.562 85 R HA 0.465 4.804 4.340 -0.002 0.000 0.298 85 R C -0.619 175.693 176.300 0.020 0.000 0.961 85 R CA -0.712 55.395 56.100 0.012 0.000 0.881 85 R CB 1.833 32.122 30.300 -0.018 0.000 1.159 85 R HN 0.784 nan 8.270 nan 0.000 0.450 86 D N 1.697 122.116 120.400 0.032 0.000 2.380 86 D HA 0.033 4.672 4.640 -0.002 0.000 0.254 86 D C 0.959 177.265 176.300 0.010 0.000 1.288 86 D CA -0.308 53.709 54.000 0.030 0.000 1.008 86 D CB 0.332 41.160 40.800 0.047 0.000 1.099 86 D HN 0.436 nan 8.370 nan 0.000 0.537 87 A N -0.531 122.295 122.820 0.010 0.000 2.076 87 A HA -0.112 4.207 4.320 -0.002 0.000 0.220 87 A C 1.993 179.573 177.584 -0.008 0.000 1.160 87 A CA 1.523 53.560 52.037 0.000 0.000 0.653 87 A CB -0.671 18.331 19.000 0.003 0.000 0.801 87 A HN 0.437 nan 8.150 nan 0.000 0.455 88 S N -1.956 113.740 115.700 -0.008 0.000 2.556 88 S HA 0.385 4.853 4.470 -0.002 0.000 0.216 88 S C 1.342 175.921 174.600 -0.035 0.000 0.970 88 S CA 0.680 58.868 58.200 -0.020 0.000 0.912 88 S CB 0.256 63.446 63.200 -0.016 0.000 0.790 88 S HN 1.564 nan 8.310 nan 0.000 0.504 89 G N 2.187 110.968 108.800 -0.032 0.000 2.157 89 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.248 89 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.248 89 G C 0.111 174.975 174.900 -0.060 0.000 0.979 89 G CA -0.127 44.944 45.100 -0.049 0.000 0.650 89 G HN 0.494 nan 8.290 nan 0.000 0.529 90 R N 0.510 120.985 120.500 -0.042 0.000 2.298 90 R HA 0.543 4.882 4.340 -0.002 0.000 0.310 90 R C 0.926 177.234 176.300 0.013 0.000 1.068 90 R CA -0.699 55.370 56.100 -0.052 0.000 0.957 90 R CB 0.122 30.407 30.300 -0.025 0.000 1.003 90 R HN 0.261 nan 8.270 nan 0.000 0.454 91 L N 5.978 127.197 121.223 -0.006 0.000 2.514 91 L HA 0.034 4.372 4.340 -0.002 0.000 0.280 91 L C 0.466 177.557 176.870 0.368 0.000 1.223 91 L CA 0.738 55.657 54.840 0.132 0.000 0.864 91 L CB 0.323 42.490 42.059 0.179 0.000 1.118 91 L HN 0.622 nan 8.230 nan 0.000 0.494 92 M N 3.363 123.144 119.600 0.301 0.000 2.457 92 M HA 0.618 5.097 4.480 -0.002 0.000 0.300 92 M C -2.831 173.622 176.300 0.255 0.000 1.141 92 M CA -2.133 53.376 55.300 0.349 0.000 0.901 92 M CB 2.352 35.081 32.600 0.215 0.000 1.687 92 M HN 0.099 nan 8.290 nan 0.000 0.449 93 P HA 0.049 nan 4.420 nan 0.000 0.274 93 P C -0.862 176.552 177.300 0.190 0.000 1.246 93 P CA -0.012 63.221 63.100 0.222 0.000 0.795 93 P CB 0.523 32.245 31.700 0.036 0.000 1.006 94 D N 1.840 122.399 120.400 0.265 0.000 2.451 94 D HA -0.025 4.614 4.640 -0.002 0.000 0.254 94 D C -1.067 175.408 176.300 0.292 0.000 1.204 94 D CA -1.209 52.969 54.000 0.297 0.000 0.896 94 D CB 0.657 41.683 40.800 0.377 0.000 1.136 94 D HN 0.174 nan 8.370 nan 0.000 0.499 95 P HA -0.144 nan 4.420 nan 0.000 0.217 95 P C 0.941 178.291 177.300 0.082 0.000 1.150 95 P CA 1.160 64.328 63.100 0.113 0.000 0.832 95 P CB 0.414 32.155 31.700 0.068 0.000 0.787 96 K N -0.224 120.227 120.400 0.085 0.000 2.103 96 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 96 K C 2.393 179.007 176.600 0.023 0.000 1.052 96 K CA 1.036 57.347 56.287 0.040 0.000 0.945 96 K CB -0.094 32.431 32.500 0.042 0.000 0.722 96 K HN 0.089 nan 8.250 nan 0.000 0.443 97 R N -0.653 119.895 120.500 0.080 0.000 2.223 97 R HA 0.110 4.449 4.340 -0.002 0.000 0.198 97 R C 0.073 176.198 176.300 -0.291 0.000 0.984 97 R CA 0.419 56.482 56.100 -0.062 0.000 1.018 97 R CB 0.424 30.733 30.300 0.016 0.000 0.945 97 R HN 0.045 nan 8.270 nan 0.000 0.479 98 F N 1.149 121.138 119.950 0.066 0.000 2.523 98 F HA 0.303 4.830 4.527 -0.001 0.000 0.322 98 F C -1.677 174.105 175.800 -0.029 0.000 1.361 98 F CA -2.117 55.912 58.000 0.047 0.000 1.151 98 F CB 1.530 40.581 39.000 0.085 0.000 1.391 98 F HN -0.154 nan 8.300 nan 0.000 0.566 99 P HA -0.192 nan 4.420 nan 0.000 0.218 99 P C 1.181 178.313 177.300 -0.281 0.000 1.149 99 P CA 1.708 64.709 63.100 -0.166 0.000 0.817 99 P CB 0.168 31.688 31.700 -0.301 0.000 0.785 100 H N -0.729 118.209 119.070 -0.220 0.000 2.548 100 H HA 0.232 4.786 4.556 -0.002 0.000 0.268 100 H C 1.317 176.548 175.328 -0.161 0.000 0.975 100 H CA 1.145 56.960 56.048 -0.389 0.000 1.195 100 H CB -0.058 29.010 29.762 -1.157 0.000 1.397 100 H HN 0.195 nan 8.280 nan 0.000 0.572 101 G N 0.718 109.541 108.800 0.037 0.000 2.746 101 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.685 101 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.685 101 G C 0.620 175.467 174.900 -0.089 0.000 1.350 101 G CA -0.226 44.852 45.100 -0.036 0.000 0.837 101 G HN 0.103 nan 8.290 nan 0.000 0.564 102 I N 0.959 121.257 120.570 -0.453 0.000 2.353 102 I HA -0.029 4.140 4.170 -0.002 0.000 0.248 102 I C 0.306 176.208 176.117 -0.359 0.000 1.119 102 I CA 1.610 62.569 61.300 -0.569 0.000 1.417 102 I CB -2.257 35.056 38.000 -1.144 0.000 1.078 102 I HN 0.320 nan 8.210 nan 0.000 0.421 103 P HA -0.224 nan 4.420 nan 0.000 0.216 103 P C 2.041 179.361 177.300 0.034 0.000 1.153 103 P CA 1.476 64.539 63.100 -0.063 0.000 0.858 103 P CB -0.242 31.473 31.700 0.025 0.000 0.789 104 F N 0.167 120.079 119.950 -0.063 0.000 2.095 104 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 104 F C 2.025 177.812 175.800 -0.022 0.000 1.104 104 F CA 1.231 59.219 58.000 -0.021 0.000 1.232 104 F CB -0.919 38.083 39.000 0.003 0.000 0.987 104 F HN -0.224 nan 8.300 nan 0.000 0.475 105 L N 0.920 122.243 121.223 0.168 0.000 2.017 105 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 105 L C 2.511 179.324 176.870 -0.095 0.000 1.073 105 L CA 2.086 56.960 54.840 0.057 0.000 0.745 105 L CB -1.440 40.671 42.059 0.087 0.000 0.894 105 L HN 0.202 nan 8.230 nan 0.000 0.432 106 A N -0.792 121.933 122.820 -0.158 0.000 1.908 106 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 106 A C 1.997 179.316 177.584 -0.442 0.000 1.181 106 A CA 1.957 53.794 52.037 -0.334 0.000 0.627 106 A CB -0.890 17.996 19.000 -0.189 0.000 0.818 106 A HN 0.535 nan 8.150 nan 0.000 0.445 107 D N -1.644 118.641 120.400 -0.191 0.000 2.104 107 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 107 D C 1.709 177.911 176.300 -0.163 0.000 0.994 107 D CA 1.629 55.560 54.000 -0.115 0.000 0.830 107 D CB -0.549 40.179 40.800 -0.120 0.000 0.959 107 D HN 0.579 nan 8.370 nan 0.000 0.452 108 Y N 1.446 121.518 120.300 -0.380 0.000 2.128 108 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 108 Y C 2.314 178.094 175.900 -0.200 0.000 1.154 108 Y CA 1.216 59.117 58.100 -0.333 0.000 1.149 108 Y CB -0.375 37.845 38.460 -0.400 0.000 0.976 108 Y HN -0.195 nan 8.280 nan 0.000 0.505 109 V N -0.098 119.745 119.914 -0.117 0.000 2.343 109 V HA -0.333 3.786 4.120 -0.002 0.000 0.247 109 V C 2.338 178.355 176.094 -0.129 0.000 1.051 109 V CA 2.281 64.498 62.300 -0.139 0.000 1.036 109 V CB -0.786 30.954 31.823 -0.138 0.000 0.654 109 V HN 0.487 nan 8.190 nan 0.000 0.451 110 H N 0.593 119.607 119.070 -0.092 0.000 2.387 110 H HA -0.094 4.461 4.556 -0.002 0.000 0.299 110 H C 2.645 177.899 175.328 -0.123 0.000 1.090 110 H CA 1.756 57.750 56.048 -0.090 0.000 1.332 110 H CB -0.696 29.029 29.762 -0.061 0.000 1.386 110 H HN 0.627 nan 8.280 nan 0.000 0.516 111 S N 0.533 116.197 115.700 -0.060 0.000 2.419 111 S HA -0.067 4.402 4.470 -0.002 0.000 0.233 111 S C 1.889 176.390 174.600 -0.166 0.000 1.016 111 S CA 0.706 58.826 58.200 -0.133 0.000 0.974 111 S CB -0.566 62.507 63.200 -0.213 0.000 0.786 111 S HN 0.321 nan 8.310 nan 0.000 0.492 112 L N 1.156 122.255 121.223 -0.207 0.000 2.611 112 L HA 0.347 4.686 4.340 -0.002 0.000 0.229 112 L C 1.580 178.402 176.870 -0.081 0.000 1.137 112 L CA 0.211 54.948 54.840 -0.171 0.000 0.901 112 L CB -0.617 41.307 42.059 -0.226 0.000 1.098 112 L HN 0.575 nan 8.230 nan 0.000 0.456 113 G N 0.733 109.502 108.800 -0.053 0.000 2.176 113 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.252 113 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.252 113 G C -0.091 174.799 174.900 -0.016 0.000 1.024 113 G CA 0.138 45.222 45.100 -0.027 0.000 0.755 113 G HN 0.269 nan 8.290 nan 0.000 0.507 114 L N -1.444 119.778 121.223 -0.002 0.000 2.271 114 L HA 0.766 5.105 4.340 -0.002 0.000 0.265 114 L C 0.501 177.386 176.870 0.025 0.000 1.013 114 L CA -1.221 53.614 54.840 -0.007 0.000 0.820 114 L CB 1.613 43.672 42.059 0.001 0.000 1.352 114 L HN -0.004 nan 8.230 nan 0.000 0.443 115 K N 1.020 121.383 120.400 -0.062 0.000 2.259 115 K HA 0.562 4.881 4.320 -0.002 0.000 0.252 115 K C -1.497 175.132 176.600 0.049 0.000 0.936 115 K CA -0.821 55.444 56.287 -0.038 0.000 0.810 115 K CB 2.521 34.782 32.500 -0.397 0.000 1.143 115 K HN 0.191 nan 8.250 nan 0.000 0.427 116 L N 1.691 122.965 121.223 0.085 0.000 2.272 116 L HA 0.476 4.814 4.340 -0.002 0.000 0.289 116 L C -0.205 176.734 176.870 0.115 0.000 1.032 116 L CA 0.196 55.065 54.840 0.048 0.000 0.810 116 L CB 1.296 43.296 42.059 -0.098 0.000 1.205 116 L HN 0.728 nan 8.230 nan 0.000 0.422 117 G N 5.116 113.989 108.800 0.122 0.000 2.389 117 G HA2 0.618 4.577 3.960 -0.002 0.000 0.328 117 G HA3 0.618 4.577 3.960 -0.002 0.000 0.328 117 G C -1.144 173.701 174.900 -0.091 0.000 1.133 117 G CA -0.394 44.754 45.100 0.079 0.000 0.891 117 G HN 0.712 nan 8.290 nan 0.000 0.485 118 I N -0.359 120.105 120.570 -0.176 0.000 3.322 118 I HA 0.740 4.908 4.170 -0.002 0.000 0.313 118 I C -1.702 174.330 176.117 -0.143 0.000 1.129 118 I CA -1.530 59.558 61.300 -0.352 0.000 0.963 118 I CB 2.629 40.219 38.000 -0.683 0.000 1.273 118 I HN 0.528 nan 8.210 nan 0.000 0.473 119 Y N 2.880 123.075 120.300 -0.174 0.000 2.477 119 Y HA 0.816 5.365 4.550 -0.001 0.000 0.347 119 Y C -0.990 175.120 175.900 0.350 0.000 0.981 119 Y CA -0.381 57.797 58.100 0.129 0.000 1.033 119 Y CB 1.722 40.319 38.460 0.229 0.000 1.245 119 Y HN 0.662 nan 8.280 nan 0.000 0.455 120 A N 4.013 126.588 122.820 -0.407 0.000 2.593 120 A HA 0.542 4.861 4.320 -0.002 0.000 0.290 120 A C -2.104 175.164 177.584 -0.526 0.000 1.126 120 A CA -0.724 51.190 52.037 -0.204 0.000 0.695 120 A CB 1.841 20.952 19.000 0.185 0.000 1.290 120 A HN 0.693 nan 8.150 nan 0.000 0.414 121 D N 0.776 121.049 120.400 -0.212 0.000 2.629 121 D HA 0.427 5.065 4.640 -0.002 0.000 0.250 121 D C -1.140 175.083 176.300 -0.127 0.000 1.126 121 D CA -0.450 53.460 54.000 -0.149 0.000 0.852 121 D CB 1.637 42.454 40.800 0.027 0.000 1.335 121 D HN 0.423 nan 8.370 nan 0.000 0.518 122 M N 3.953 123.431 119.600 -0.203 0.000 2.821 122 M HA 0.394 4.873 4.480 -0.002 0.000 0.305 122 M C -0.118 176.070 176.300 -0.186 0.000 1.466 122 M CA 0.175 55.307 55.300 -0.280 0.000 1.526 122 M CB -0.641 31.612 32.600 -0.579 0.000 1.321 122 M HN 0.548 nan 8.290 nan 0.000 0.492 123 G N 2.763 111.484 108.800 -0.132 0.000 2.327 123 G HA2 0.006 3.965 3.960 -0.002 0.000 0.291 123 G HA3 0.006 3.965 3.960 -0.002 0.000 0.291 123 G C -0.126 174.699 174.900 -0.125 0.000 1.290 123 G CA -0.733 44.318 45.100 -0.082 0.000 0.857 123 G HN 0.362 nan 8.290 nan 0.000 0.520 124 N N -0.790 117.821 118.700 -0.149 0.000 2.142 124 N HA 0.104 4.843 4.740 -0.002 0.000 0.186 124 N C 0.201 175.174 175.510 -0.895 0.000 1.023 124 N CA 1.348 54.080 53.050 -0.530 0.000 0.852 124 N CB -0.259 37.894 38.487 -0.557 0.000 0.998 124 N HN 0.355 nan 8.380 nan 0.000 0.424 125 F N -1.014 118.882 119.950 -0.090 0.000 2.626 125 F HA 0.261 4.787 4.527 -0.002 0.000 0.311 125 F C 0.641 176.525 175.800 0.140 0.000 1.088 125 F CA -1.370 56.552 58.000 -0.130 0.000 0.949 125 F CB 1.022 39.696 39.000 -0.543 0.000 1.322 125 F HN -0.287 nan 8.300 nan 0.000 0.461 126 T N -2.605 112.185 114.554 0.394 0.000 2.748 126 T HA 0.050 4.399 4.350 -0.002 0.000 0.304 126 T C 1.068 176.098 174.700 0.550 0.000 1.041 126 T CA -0.552 61.821 62.100 0.455 0.000 1.033 126 T CB 0.710 69.892 68.868 0.523 0.000 0.995 126 T HN 0.766 nan 8.240 nan 0.000 0.536 127 c N 0.902 119.783 118.600 0.468 0.000 2.411 127 c HA -0.035 4.534 4.570 -0.002 0.000 0.279 127 c C 2.503 176.846 174.090 0.421 0.000 1.288 127 c CA 0.226 56.801 56.329 0.409 0.000 1.764 127 c CB -1.283 41.348 42.510 0.202 0.000 1.974 127 c HN 0.753 nan 8.230 nan 0.000 0.498 128 M N 0.042 119.868 119.600 0.377 0.000 2.505 128 M HA 0.182 4.660 4.480 -0.002 0.000 0.230 128 M C 1.658 178.168 176.300 0.350 0.000 1.153 128 M CA 0.728 56.266 55.300 0.396 0.000 0.997 128 M CB -1.220 31.652 32.600 0.453 0.000 1.606 128 M HN 0.563 nan 8.290 nan 0.000 0.481 129 G N 0.129 109.087 108.800 0.262 0.000 2.141 129 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.242 129 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.242 129 G C -0.147 174.704 174.900 -0.082 0.000 0.982 129 G CA -0.270 44.767 45.100 -0.105 0.000 0.662 129 G HN 0.453 nan 8.290 nan 0.000 0.527 130 Y N 0.383 120.738 120.300 0.092 0.000 2.298 130 Y HA 0.455 5.003 4.550 -0.003 0.000 0.329 130 Y C -1.595 174.391 175.900 0.143 0.000 1.293 130 Y CA -2.004 56.143 58.100 0.079 0.000 1.388 130 Y CB 0.615 39.089 38.460 0.023 0.000 1.309 130 Y HN -0.042 nan 8.280 nan 0.000 0.544 131 P HA -0.027 nan 4.420 nan 0.000 0.260 131 P C -0.179 177.143 177.300 0.036 0.000 1.185 131 P CA 0.312 63.463 63.100 0.084 0.000 0.763 131 P CB 0.255 31.961 31.700 0.010 0.000 0.776 132 G N 2.382 111.138 108.800 -0.074 0.000 2.476 132 G HA2 0.317 4.276 3.960 -0.002 0.000 0.286 132 G HA3 0.317 4.276 3.960 -0.002 0.000 0.286 132 G C -0.417 174.420 174.900 -0.106 0.000 1.177 132 G CA -0.341 44.709 45.100 -0.083 0.000 0.870 132 G HN 0.294 nan 8.290 nan 0.000 0.528 133 T N 1.722 116.227 114.554 -0.082 0.000 3.162 133 T HA 0.358 4.707 4.350 -0.002 0.000 0.316 133 T C 1.066 175.682 174.700 -0.140 0.000 1.182 133 T CA -0.237 61.803 62.100 -0.100 0.000 1.015 133 T CB -0.340 68.490 68.868 -0.062 0.000 1.089 133 T HN 0.783 nan 8.240 nan 0.000 0.646 134 T N 0.876 115.338 114.554 -0.154 0.000 2.726 134 T HA 0.310 4.659 4.350 -0.002 0.000 0.294 134 T C 1.768 176.381 174.700 -0.145 0.000 1.013 134 T CA -0.839 61.166 62.100 -0.157 0.000 0.996 134 T CB 0.574 69.345 68.868 -0.162 0.000 1.016 134 T HN 0.306 nan 8.240 nan 0.000 0.529 135 L N 0.856 121.997 121.223 -0.136 0.000 2.079 135 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 135 L C 2.616 179.417 176.870 -0.115 0.000 1.081 135 L CA 1.839 56.603 54.840 -0.127 0.000 0.752 135 L CB -0.665 41.327 42.059 -0.111 0.000 0.896 135 L HN 0.851 nan 8.230 nan 0.000 0.433 136 D N -0.911 119.424 120.400 -0.109 0.000 2.363 136 D HA -0.131 4.508 4.640 -0.002 0.000 0.226 136 D C 1.433 177.667 176.300 -0.110 0.000 1.020 136 D CA 0.609 54.549 54.000 -0.100 0.000 0.892 136 D CB 0.067 40.814 40.800 -0.089 0.000 0.900 136 D HN 0.265 nan 8.370 nan 0.000 0.531 137 K N 0.324 120.649 120.400 -0.125 0.000 2.380 137 K HA 0.141 4.459 4.320 -0.002 0.000 0.198 137 K C 2.114 178.620 176.600 -0.158 0.000 1.070 137 K CA -0.064 56.140 56.287 -0.139 0.000 1.040 137 K CB 0.637 33.054 32.500 -0.138 0.000 0.903 137 K HN 0.029 nan 8.250 nan 0.000 0.549 138 V N 1.409 121.235 119.914 -0.147 0.000 2.231 138 V HA -0.282 3.836 4.120 -0.002 0.000 0.250 138 V C 2.380 178.375 176.094 -0.165 0.000 1.058 138 V CA 1.925 64.134 62.300 -0.152 0.000 1.022 138 V CB -0.539 31.198 31.823 -0.144 0.000 0.640 138 V HN -0.044 nan 8.190 nan 0.000 0.445 139 V N -0.663 119.162 119.914 -0.149 0.000 2.261 139 V HA -0.352 3.767 4.120 -0.002 0.000 0.246 139 V C 2.413 178.397 176.094 -0.184 0.000 1.047 139 V CA 2.486 64.698 62.300 -0.147 0.000 1.015 139 V CB -0.705 31.049 31.823 -0.115 0.000 0.642 139 V HN 0.622 nan 8.190 nan 0.000 0.446 140 Q N -0.370 119.316 119.800 -0.190 0.000 2.096 140 Q HA -0.274 4.064 4.340 -0.002 0.000 0.204 140 Q C 1.925 177.715 176.000 -0.349 0.000 0.982 140 Q CA 2.197 57.864 55.803 -0.226 0.000 0.850 140 Q CB -0.116 28.509 28.738 -0.188 0.000 0.901 140 Q HN 0.653 nan 8.270 nan 0.000 0.422 141 D N -0.081 120.084 120.400 -0.392 0.000 2.117 141 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 141 D C 1.697 177.474 176.300 -0.873 0.000 0.982 141 D CA 1.286 54.877 54.000 -0.683 0.000 0.828 141 D CB -0.322 40.181 40.800 -0.495 0.000 0.967 141 D HN 0.394 nan 8.370 nan 0.000 0.464 142 A N 0.780 123.347 122.820 -0.421 0.000 1.908 142 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 142 A C 2.119 179.564 177.584 -0.231 0.000 1.181 142 A CA 1.627 53.530 52.037 -0.224 0.000 0.627 142 A CB -0.684 18.228 19.000 -0.147 0.000 0.818 142 A HN 0.226 nan 8.150 nan 0.000 0.445 143 Q N -0.992 118.650 119.800 -0.264 0.000 2.084 143 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 143 Q C 2.211 178.027 176.000 -0.307 0.000 0.978 143 Q CA 1.864 57.535 55.803 -0.219 0.000 0.844 143 Q CB -0.419 28.208 28.738 -0.185 0.000 0.898 143 Q HN 0.683 nan 8.270 nan 0.000 0.426 144 T N 0.872 115.115 114.554 -0.518 0.000 2.684 144 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 144 T C 1.375 175.581 174.700 -0.824 0.000 1.036 144 T CA 1.328 62.937 62.100 -0.818 0.000 1.148 144 T CB -0.311 67.919 68.868 -1.063 0.000 0.863 144 T HN 0.151 nan 8.240 nan 0.000 0.436 145 F N 1.801 121.478 119.950 -0.455 0.000 2.134 145 F HA 0.082 4.607 4.527 -0.002 0.000 0.299 145 F C 2.704 178.473 175.800 -0.050 0.000 1.097 145 F CA 0.158 58.041 58.000 -0.194 0.000 1.264 145 F CB -1.486 37.466 39.000 -0.080 0.000 1.001 145 F HN 0.154 nan 8.300 nan 0.000 0.479 146 A N -0.061 122.813 122.820 0.090 0.000 1.902 146 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 146 A C 2.158 179.793 177.584 0.085 0.000 1.181 146 A CA 1.759 53.844 52.037 0.080 0.000 0.623 146 A CB -0.865 18.149 19.000 0.023 0.000 0.818 146 A HN 0.415 nan 8.150 nan 0.000 0.443 147 E N -1.292 118.915 120.200 0.011 0.000 2.153 147 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 147 E C 1.561 178.309 176.600 0.247 0.000 0.988 147 E CA 1.129 57.567 56.400 0.063 0.000 0.811 147 E CB -0.164 29.518 29.700 -0.031 0.000 0.746 147 E HN 0.849 nan 8.360 nan 0.000 0.466 148 W N 0.633 121.994 121.300 0.102 0.000 2.699 148 W HA 0.056 4.715 4.660 -0.001 0.000 0.249 148 W C 0.307 176.890 176.519 0.108 0.000 1.280 148 W CA 0.441 57.848 57.345 0.104 0.000 1.345 148 W CB -0.095 29.434 29.460 0.115 0.000 1.128 148 W HN 0.000 nan 8.180 nan 0.000 0.642 149 K N -0.963 119.634 120.400 0.328 0.000 3.167 149 K HA -0.168 4.151 4.320 -0.002 0.000 0.272 149 K C -0.077 176.714 176.600 0.318 0.000 1.137 149 K CA 0.057 56.518 56.287 0.290 0.000 0.800 149 K CB -2.080 30.607 32.500 0.312 0.000 1.253 149 K HN -0.181 nan 8.250 nan 0.000 0.497 150 V N 1.334 121.406 119.914 0.263 0.000 2.843 150 V HA -0.042 4.077 4.120 -0.002 0.000 0.305 150 V C 1.384 177.593 176.094 0.191 0.000 1.065 150 V CA 0.568 62.979 62.300 0.185 0.000 1.116 150 V CB 1.111 33.010 31.823 0.127 0.000 0.968 150 V HN 0.281 nan 8.190 nan 0.000 0.487 151 D N 2.364 122.884 120.400 0.201 0.000 2.449 151 D HA 0.234 4.873 4.640 -0.002 0.000 0.210 151 D C 0.163 176.638 176.300 0.292 0.000 1.094 151 D CA 0.378 54.528 54.000 0.250 0.000 0.846 151 D CB 1.215 42.182 40.800 0.277 0.000 1.003 151 D HN 0.475 nan 8.370 nan 0.000 0.504 152 M N 1.139 120.869 119.600 0.216 0.000 2.413 152 M HA 0.374 4.853 4.480 -0.002 0.000 0.287 152 M C -2.404 173.937 176.300 0.068 0.000 1.186 152 M CA -0.824 54.572 55.300 0.160 0.000 0.927 152 M CB 2.930 35.603 32.600 0.122 0.000 1.715 152 M HN -0.156 nan 8.290 nan 0.000 0.478 153 L N 3.866 125.158 121.223 0.115 0.000 2.409 153 L HA 0.611 4.949 4.340 -0.002 0.000 0.272 153 L C -1.444 175.551 176.870 0.209 0.000 0.980 153 L CA -0.169 54.724 54.840 0.088 0.000 0.826 153 L CB 1.800 43.915 42.059 0.093 0.000 1.268 153 L HN 0.752 nan 8.230 nan 0.000 0.407 154 K N 4.761 125.241 120.400 0.133 0.000 2.234 154 K HA 0.518 4.837 4.320 -0.002 0.000 0.277 154 K C -1.545 175.102 176.600 0.078 0.000 1.038 154 K CA -0.672 55.706 56.287 0.152 0.000 0.888 154 K CB 1.127 33.747 32.500 0.200 0.000 1.091 154 K HN 0.637 nan 8.250 nan 0.000 0.467 155 L N 5.021 126.334 121.223 0.150 0.000 2.301 155 L HA 0.325 4.664 4.340 -0.002 0.000 0.278 155 L C -0.665 176.294 176.870 0.149 0.000 1.022 155 L CA -0.276 54.620 54.840 0.095 0.000 0.854 155 L CB 0.920 43.129 42.059 0.251 0.000 1.226 155 L HN 0.694 nan 8.230 nan 0.000 0.429 156 D N 2.631 123.018 120.400 -0.022 0.000 2.377 156 D HA 0.477 5.116 4.640 -0.002 0.000 0.245 156 D C 0.541 176.914 176.300 0.120 0.000 1.196 156 D CA 0.380 54.481 54.000 0.168 0.000 0.962 156 D CB 1.834 42.730 40.800 0.159 0.000 1.127 156 D HN 0.675 nan 8.370 nan 0.000 0.471 157 G N -0.021 108.798 108.800 0.032 0.000 4.238 157 G HA2 0.179 4.137 3.960 -0.002 0.000 0.292 157 G HA3 0.179 4.137 3.960 -0.002 0.000 0.292 157 G C 0.194 174.653 174.900 -0.735 0.000 1.036 157 G CA -0.152 44.673 45.100 -0.459 0.000 0.812 157 G HN 0.470 nan 8.290 nan 0.000 0.489 158 c N -0.085 118.366 118.600 -0.248 0.000 2.656 158 c HA 0.396 4.965 4.570 -0.002 0.000 0.391 158 c C 0.984 175.084 174.090 0.018 0.000 1.300 158 c CA 0.330 56.579 56.329 -0.133 0.000 2.302 158 c CB -0.975 41.576 42.510 0.069 0.000 2.655 158 c HN 0.697 nan 8.230 nan 0.000 0.656 159 F N 1.420 121.378 119.950 0.012 0.000 3.027 159 F HA -0.187 4.338 4.527 -0.002 0.000 0.276 159 F C 0.866 176.645 175.800 -0.034 0.000 0.967 159 F CA 0.872 58.898 58.000 0.044 0.000 0.929 159 F CB -1.932 37.165 39.000 0.163 0.000 0.873 159 F HN 0.728 nan 8.300 nan 0.000 0.787 160 S N -2.143 113.565 115.700 0.013 0.000 2.607 160 S HA 0.865 5.333 4.470 -0.002 0.000 0.273 160 S C -0.177 174.402 174.600 -0.034 0.000 1.148 160 S CA -0.371 57.810 58.200 -0.032 0.000 0.833 160 S CB 2.462 65.603 63.200 -0.099 0.000 1.130 160 S HN 0.424 nan 8.310 nan 0.000 0.470 161 T N -1.777 112.762 114.554 -0.025 0.000 2.927 161 T HA 0.601 4.949 4.350 -0.002 0.000 0.281 161 T C -2.198 172.506 174.700 0.005 0.000 0.998 161 T CA -1.932 60.166 62.100 -0.004 0.000 1.019 161 T CB 0.705 69.574 68.868 0.001 0.000 1.061 161 T HN 0.307 nan 8.240 nan 0.000 0.518 162 P HA -0.066 nan 4.420 nan 0.000 0.216 162 P C 1.318 178.659 177.300 0.069 0.000 1.150 162 P CA 1.108 64.262 63.100 0.089 0.000 0.837 162 P CB 0.096 31.852 31.700 0.093 0.000 0.786 163 E N -0.333 119.886 120.200 0.030 0.000 2.106 163 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 163 E C 1.965 178.542 176.600 -0.038 0.000 0.984 163 E CA 0.907 57.313 56.400 0.009 0.000 0.806 163 E CB -0.312 29.390 29.700 0.003 0.000 0.750 163 E HN 0.424 nan 8.360 nan 0.000 0.458 164 E N 0.559 120.726 120.200 -0.056 0.000 2.110 164 E HA -0.153 4.195 4.350 -0.002 0.000 0.193 164 E C 2.136 178.635 176.600 -0.168 0.000 0.988 164 E CA 0.727 57.066 56.400 -0.101 0.000 0.804 164 E CB 0.046 29.690 29.700 -0.093 0.000 0.745 164 E HN 0.146 nan 8.360 nan 0.000 0.458 165 R N 0.305 120.702 120.500 -0.172 0.000 2.075 165 R HA -0.028 4.311 4.340 -0.002 0.000 0.232 165 R C 2.372 178.286 176.300 -0.642 0.000 1.126 165 R CA 0.982 56.893 56.100 -0.316 0.000 0.963 165 R CB -0.254 29.909 30.300 -0.227 0.000 0.858 165 R HN 0.080 nan 8.270 nan 0.000 0.435 166 A N 1.111 123.724 122.820 -0.345 0.000 1.972 166 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 166 A C 1.958 179.415 177.584 -0.212 0.000 1.169 166 A CA 1.293 53.206 52.037 -0.206 0.000 0.635 166 A CB -0.218 18.857 19.000 0.126 0.000 0.810 166 A HN 0.343 nan 8.150 nan 0.000 0.446 167 Q N -1.362 118.330 119.800 -0.180 0.000 2.165 167 Q HA 0.045 4.384 4.340 -0.002 0.000 0.197 167 Q C 2.273 178.172 176.000 -0.168 0.000 0.952 167 Q CA 0.796 56.521 55.803 -0.131 0.000 0.848 167 Q CB -0.240 28.439 28.738 -0.097 0.000 0.931 167 Q HN 0.630 nan 8.270 nan 0.000 0.470 168 G N -0.304 108.354 108.800 -0.237 0.000 2.394 168 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.215 168 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.215 168 G C 0.917 175.656 174.900 -0.267 0.000 1.165 168 G CA 0.433 45.375 45.100 -0.264 0.000 0.784 168 G HN 0.225 nan 8.290 nan 0.000 0.535 169 Y N 1.673 121.780 120.300 -0.322 0.000 2.145 169 Y HA -0.027 4.522 4.550 -0.002 0.000 0.286 169 Y C 0.415 176.343 175.900 0.046 0.000 1.145 169 Y CA 1.786 59.805 58.100 -0.135 0.000 1.148 169 Y CB -1.024 37.220 38.460 -0.359 0.000 0.981 169 Y HN 0.259 nan 8.280 nan 0.000 0.507 170 P HA -0.150 nan 4.420 nan 0.000 0.219 170 P C 1.265 178.592 177.300 0.045 0.000 1.150 170 P CA 1.684 64.855 63.100 0.118 0.000 0.814 170 P CB -0.011 31.736 31.700 0.078 0.000 0.787 171 K N -0.667 119.719 120.400 -0.023 0.000 2.057 171 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 171 K C 2.020 178.571 176.600 -0.082 0.000 1.049 171 K CA 1.482 57.733 56.287 -0.060 0.000 0.931 171 K CB -0.421 32.023 32.500 -0.093 0.000 0.714 171 K HN -0.051 nan 8.250 nan 0.000 0.440 172 M N 0.770 120.311 119.600 -0.098 0.000 2.132 172 M HA -0.044 4.434 4.480 -0.002 0.000 0.263 172 M C 1.860 177.973 176.300 -0.311 0.000 1.065 172 M CA 1.734 56.915 55.300 -0.199 0.000 1.122 172 M CB -0.382 32.098 32.600 -0.199 0.000 1.365 172 M HN 0.187 nan 8.290 nan 0.000 0.411 173 A N -0.119 122.599 122.820 -0.170 0.000 1.883 173 A HA -0.017 4.301 4.320 -0.002 0.000 0.217 173 A C 2.393 179.936 177.584 -0.068 0.000 1.186 173 A CA 2.300 54.272 52.037 -0.108 0.000 0.624 173 A CB -1.510 17.624 19.000 0.223 0.000 0.822 173 A HN 0.651 nan 8.150 nan 0.000 0.444 174 A N -0.239 122.561 122.820 -0.034 0.000 1.877 174 A HA 0.159 4.478 4.320 -0.002 0.000 0.216 174 A C 2.532 180.080 177.584 -0.060 0.000 1.186 174 A CA 2.189 54.209 52.037 -0.030 0.000 0.620 174 A CB -1.081 17.907 19.000 -0.020 0.000 0.822 174 A HN 1.096 nan 8.150 nan 0.000 0.443 175 A N -0.202 122.562 122.820 -0.093 0.000 1.877 175 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 175 A C 2.188 179.709 177.584 -0.105 0.000 1.186 175 A CA 1.557 53.532 52.037 -0.104 0.000 0.620 175 A CB -0.667 18.256 19.000 -0.127 0.000 0.822 175 A HN 0.477 nan 8.150 nan 0.000 0.443 176 L N -0.178 120.959 121.223 -0.143 0.000 2.017 176 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 176 L C 2.654 179.490 176.870 -0.057 0.000 1.073 176 L CA 1.589 56.359 54.840 -0.117 0.000 0.745 176 L CB -0.691 41.245 42.059 -0.206 0.000 0.894 176 L HN 0.552 nan 8.230 nan 0.000 0.432 177 N N 0.589 119.261 118.700 -0.046 0.000 2.104 177 N HA -0.204 4.534 4.740 -0.002 0.000 0.190 177 N C 1.781 177.283 175.510 -0.013 0.000 1.024 177 N CA 1.677 54.721 53.050 -0.011 0.000 0.853 177 N CB 0.093 38.582 38.487 0.002 0.000 1.008 177 N HN 0.331 nan 8.380 nan 0.000 0.424 178 A N 0.154 122.958 122.820 -0.027 0.000 2.067 178 A HA -0.104 4.214 4.320 -0.002 0.000 0.219 178 A C 2.219 179.787 177.584 -0.026 0.000 1.158 178 A CA 1.997 54.018 52.037 -0.026 0.000 0.661 178 A CB -0.978 18.000 19.000 -0.036 0.000 0.801 178 A HN 0.635 nan 8.150 nan 0.000 0.452 179 T N -4.087 110.449 114.554 -0.029 0.000 2.962 179 T HA 0.258 4.606 4.350 -0.002 0.000 0.270 179 T C 1.718 176.414 174.700 -0.006 0.000 1.088 179 T CA 1.414 63.500 62.100 -0.024 0.000 1.127 179 T CB -0.395 68.459 68.868 -0.023 0.000 0.883 179 T HN 1.665 nan 8.240 nan 0.000 0.493 180 G N 1.483 110.283 108.800 0.001 0.000 2.253 180 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.251 180 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.251 180 G C 0.231 175.143 174.900 0.021 0.000 0.998 180 G CA 0.176 45.282 45.100 0.011 0.000 0.621 180 G HN 0.874 nan 8.290 nan 0.000 0.524 181 R N 1.593 122.109 120.500 0.026 0.000 2.265 181 R HA 0.501 4.840 4.340 -0.002 0.000 0.314 181 R C -2.445 173.888 176.300 0.054 0.000 1.053 181 R CA -1.699 54.426 56.100 0.042 0.000 0.931 181 R CB 0.673 31.006 30.300 0.054 0.000 1.024 181 R HN 0.046 nan 8.270 nan 0.000 0.457 182 P HA 0.059 nan 4.420 nan 0.000 0.265 182 P C -0.949 176.418 177.300 0.112 0.000 1.222 182 P CA 0.437 63.588 63.100 0.085 0.000 0.767 182 P CB 0.364 32.115 31.700 0.084 0.000 0.801 183 I N 2.469 123.110 120.570 0.119 0.000 2.468 183 I HA 0.392 4.561 4.170 -0.002 0.000 0.285 183 I C 0.254 176.478 176.117 0.180 0.000 1.039 183 I CA -1.093 60.293 61.300 0.143 0.000 1.074 183 I CB 1.914 39.976 38.000 0.103 0.000 1.228 183 I HN 0.257 nan 8.210 nan 0.000 0.436 184 A N 6.216 129.163 122.820 0.211 0.000 2.520 184 A HA 0.283 4.602 4.320 -0.002 0.000 0.245 184 A C -0.839 176.915 177.584 0.283 0.000 1.072 184 A CA 0.485 52.647 52.037 0.208 0.000 0.761 184 A CB 0.000 19.061 19.000 0.102 0.000 1.004 184 A HN 0.513 nan 8.150 nan 0.000 0.499 185 F N 3.240 123.259 119.950 0.115 0.000 2.403 185 F HA 0.499 5.024 4.527 -0.002 0.000 0.355 185 F C 0.304 176.209 175.800 0.175 0.000 1.119 185 F CA -1.020 57.065 58.000 0.142 0.000 1.007 185 F CB 1.494 40.594 39.000 0.166 0.000 1.194 185 F HN 0.426 nan 8.300 nan 0.000 0.443 186 S N 6.154 121.896 115.700 0.070 0.000 2.422 186 S HA 0.612 5.081 4.470 -0.002 0.000 0.308 186 S C -0.907 173.609 174.600 -0.140 0.000 1.097 186 S CA -0.319 57.868 58.200 -0.022 0.000 1.099 186 S CB -0.168 63.069 63.200 0.061 0.000 0.976 186 S HN 0.664 nan 8.310 nan 0.000 0.471 187 c N 4.134 122.670 118.600 -0.106 0.000 2.322 187 c HA 0.483 5.052 4.570 -0.002 0.000 0.324 187 c C 1.502 175.676 174.090 0.140 0.000 1.284 187 c CA -0.747 55.572 56.329 -0.017 0.000 1.606 187 c CB 0.895 43.321 42.510 -0.141 0.000 2.251 187 c HN 0.944 nan 8.230 nan 0.000 0.502 188 S N 0.857 116.704 115.700 0.246 0.000 2.575 188 S HA -0.056 4.413 4.470 -0.002 0.000 0.215 188 S C 1.494 176.256 174.600 0.270 0.000 0.966 188 S CA -0.229 58.135 58.200 0.274 0.000 0.911 188 S CB -0.141 63.311 63.200 0.420 0.000 0.780 188 S HN 0.932 nan 8.310 nan 0.000 0.514 189 W N 4.544 125.625 121.300 -0.364 0.000 2.290 189 W HA -0.178 4.481 4.660 -0.002 0.000 0.328 189 W C -1.553 174.866 176.519 -0.167 0.000 1.272 189 W CA 1.633 58.654 57.345 -0.541 0.000 1.262 189 W CB -1.849 26.856 29.460 -1.258 0.000 1.151 189 W HN 0.235 nan 8.180 nan 0.000 0.473 190 P HA -0.135 nan 4.420 nan 0.000 0.218 190 P C 1.472 178.694 177.300 -0.129 0.000 1.149 190 P CA 2.950 65.862 63.100 -0.312 0.000 0.817 190 P CB -0.512 30.998 31.700 -0.316 0.000 0.785 191 A N -0.724 122.039 122.820 -0.095 0.000 1.978 191 A HA -0.191 4.127 4.320 -0.002 0.000 0.220 191 A C 1.935 179.333 177.584 -0.311 0.000 1.170 191 A CA 1.286 53.175 52.037 -0.248 0.000 0.636 191 A CB -1.790 16.993 19.000 -0.361 0.000 0.810 191 A HN 0.166 nan 8.150 nan 0.000 0.448 192 Y N -0.025 120.277 120.300 0.003 0.000 2.561 192 Y HA 0.038 4.587 4.550 -0.002 0.000 0.291 192 Y C 1.527 177.434 175.900 0.013 0.000 1.141 192 Y CA 0.970 59.086 58.100 0.027 0.000 1.303 192 Y CB 0.341 38.860 38.460 0.098 0.000 1.015 192 Y HN 0.296 nan 8.280 nan 0.000 0.547 193 E N -0.971 119.274 120.200 0.074 0.000 2.548 193 E HA 0.245 4.593 4.350 -0.002 0.000 0.206 193 E C 1.573 178.150 176.600 -0.039 0.000 1.005 193 E CA 0.556 56.959 56.400 0.004 0.000 0.951 193 E CB 0.640 30.284 29.700 -0.095 0.000 1.035 193 E HN 0.417 nan 8.360 nan 0.000 0.470 194 G N 0.893 109.673 108.800 -0.034 0.000 2.176 194 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.253 194 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.253 194 G C 1.046 175.985 174.900 0.065 0.000 0.979 194 G CA 0.316 45.417 45.100 0.003 0.000 0.641 194 G HN 0.735 nan 8.290 nan 0.000 0.530 195 G N -1.224 107.579 108.800 0.004 0.000 2.168 195 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.263 195 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.263 195 G C 0.240 175.265 174.900 0.209 0.000 0.977 195 G CA 1.085 46.270 45.100 0.142 0.000 0.659 195 G HN 1.520 nan 8.290 nan 0.000 0.533 196 L N 0.544 121.778 121.223 0.017 0.000 2.371 196 L HA 0.566 4.905 4.340 -0.002 0.000 0.262 196 L C -2.096 174.702 176.870 -0.120 0.000 1.006 196 L CA -2.688 52.129 54.840 -0.038 0.000 0.818 196 L CB 2.567 44.550 42.059 -0.127 0.000 1.354 196 L HN -0.156 nan 8.230 nan 0.000 0.415 197 P HA 0.126 nan 4.420 nan 0.000 0.272 197 P C -2.225 175.022 177.300 -0.089 0.000 1.223 197 P CA -0.934 62.099 63.100 -0.113 0.000 0.784 197 P CB 0.153 31.812 31.700 -0.069 0.000 0.923 198 P HA 0.146 nan 4.420 nan 0.000 0.240 198 P C 1.321 178.540 177.300 -0.134 0.000 1.190 198 P CA 0.608 63.649 63.100 -0.100 0.000 0.781 198 P CB 0.325 31.984 31.700 -0.068 0.000 0.931 199 R N -0.168 120.252 120.500 -0.133 0.000 2.096 199 R HA 0.025 4.364 4.340 -0.002 0.000 0.235 199 R C 0.544 176.673 176.300 -0.284 0.000 1.127 199 R CA 0.718 56.727 56.100 -0.152 0.000 0.968 199 R CB -0.370 29.866 30.300 -0.106 0.000 0.861 199 R HN 0.082 nan 8.270 nan 0.000 0.440 200 V N 1.427 121.114 119.914 -0.378 0.000 2.394 200 V HA 0.122 4.241 4.120 -0.002 0.000 0.282 200 V C -0.183 175.536 176.094 -0.625 0.000 1.031 200 V CA -0.503 61.400 62.300 -0.662 0.000 0.881 200 V CB 1.479 32.797 31.823 -0.843 0.000 0.982 200 V HN 0.161 nan 8.190 nan 0.000 0.451 201 Q N 3.110 122.502 119.800 -0.679 0.000 2.466 201 Q HA 0.280 4.618 4.340 -0.002 0.000 0.242 201 Q C -0.299 175.370 176.000 -0.551 0.000 1.046 201 Q CA -0.439 55.080 55.803 -0.474 0.000 0.841 201 Q CB 0.614 29.155 28.738 -0.328 0.000 1.193 201 Q HN 0.784 nan 8.270 nan 0.000 0.508 202 Y N 0.712 120.785 120.300 -0.379 0.000 2.352 202 Y HA -0.223 4.325 4.550 -0.002 0.000 0.292 202 Y C 2.545 178.207 175.900 -0.397 0.000 1.136 202 Y CA 1.546 59.367 58.100 -0.464 0.000 1.227 202 Y CB 0.191 38.441 38.460 -0.350 0.000 0.991 202 Y HN 0.676 nan 8.280 nan 0.000 0.545 203 S N -0.260 115.358 115.700 -0.137 0.000 2.368 203 S HA -0.222 4.247 4.470 -0.002 0.000 0.225 203 S C 2.022 176.528 174.600 -0.156 0.000 1.030 203 S CA 1.374 59.494 58.200 -0.134 0.000 0.999 203 S CB -0.985 62.157 63.200 -0.096 0.000 0.844 203 S HN 0.379 nan 8.310 nan 0.000 0.459 204 L N 1.477 122.595 121.223 -0.175 0.000 2.027 204 L HA 0.166 4.505 4.340 -0.002 0.000 0.206 204 L C 2.404 179.189 176.870 -0.140 0.000 1.074 204 L CA 1.450 56.217 54.840 -0.122 0.000 0.745 204 L CB -0.763 41.240 42.059 -0.092 0.000 0.898 204 L HN 0.344 nan 8.230 nan 0.000 0.433 205 L N -0.431 120.596 121.223 -0.325 0.000 2.013 205 L HA -0.280 4.059 4.340 -0.002 0.000 0.212 205 L C 2.663 179.372 176.870 -0.267 0.000 1.073 205 L CA 1.479 56.074 54.840 -0.409 0.000 0.753 205 L CB -0.902 40.595 42.059 -0.936 0.000 0.890 205 L HN 0.440 nan 8.230 nan 0.000 0.432 206 A N -0.574 122.057 122.820 -0.316 0.000 1.978 206 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 206 A C 1.860 179.431 177.584 -0.022 0.000 1.170 206 A CA 2.136 54.112 52.037 -0.102 0.000 0.636 206 A CB -0.481 18.318 19.000 -0.334 0.000 0.810 206 A HN 0.376 nan 8.150 nan 0.000 0.448 207 D N -0.533 119.846 120.400 -0.035 0.000 2.234 207 D HA -0.038 4.601 4.640 -0.002 0.000 0.205 207 D C 1.754 178.122 176.300 0.113 0.000 0.962 207 D CA 1.443 55.459 54.000 0.027 0.000 0.855 207 D CB -0.081 40.724 40.800 0.008 0.000 0.951 207 D HN 0.741 nan 8.370 nan 0.000 0.500 208 I N -3.195 117.470 120.570 0.158 0.000 4.035 208 I HA 0.245 4.413 4.170 -0.002 0.000 0.321 208 I C -0.011 176.344 176.117 0.397 0.000 1.289 208 I CA -0.115 61.345 61.300 0.266 0.000 1.236 208 I CB 0.449 38.625 38.000 0.292 0.000 1.076 208 I HN -0.209 nan 8.210 nan 0.000 0.418 209 c N 1.004 119.808 118.600 0.340 0.000 2.634 209 c HA 0.373 4.942 4.570 -0.002 0.000 0.313 209 c C 1.165 175.490 174.090 0.391 0.000 1.198 209 c CA -0.410 56.126 56.329 0.345 0.000 1.605 209 c CB 1.269 43.935 42.510 0.260 0.000 2.196 209 c HN 0.353 nan 8.230 nan 0.000 0.486 210 N N 0.419 119.300 118.700 0.301 0.000 2.376 210 N HA 0.200 4.939 4.740 -0.002 0.000 0.177 210 N C -0.092 175.490 175.510 0.120 0.000 1.024 210 N CA 0.731 53.913 53.050 0.221 0.000 0.893 210 N CB 0.085 38.703 38.487 0.217 0.000 0.980 210 N HN 0.701 nan 8.380 nan 0.000 0.439 211 L N -3.550 117.732 121.223 0.098 0.000 2.710 211 L HA 0.646 4.985 4.340 -0.002 0.000 0.260 211 L C -2.148 174.755 176.870 0.056 0.000 0.993 211 L CA -1.365 53.386 54.840 -0.149 0.000 0.877 211 L CB 0.977 43.008 42.059 -0.046 0.000 1.461 211 L HN -0.001 nan 8.230 nan 0.000 0.413 212 W N -0.081 121.291 121.300 0.121 0.000 3.129 212 W HA 0.701 5.359 4.660 -0.002 0.000 0.333 212 W C -1.070 175.526 176.519 0.128 0.000 1.141 212 W CA -0.975 56.421 57.345 0.085 0.000 1.224 212 W CB 0.986 30.493 29.460 0.078 0.000 1.393 212 W HN 0.398 nan 8.180 nan 0.000 0.499 213 R N 3.033 123.703 120.500 0.285 0.000 2.291 213 R HA 0.091 4.430 4.340 -0.002 0.000 0.333 213 R C 0.118 176.574 176.300 0.260 0.000 1.082 213 R CA -0.038 56.196 56.100 0.223 0.000 0.948 213 R CB 0.386 30.765 30.300 0.131 0.000 1.009 213 R HN 0.740 nan 8.270 nan 0.000 0.460 214 N N 1.414 120.329 118.700 0.359 0.000 2.354 214 N HA -0.087 4.652 4.740 -0.002 0.000 0.179 214 N C 0.001 175.491 175.510 -0.035 0.000 1.021 214 N CA 1.043 54.272 53.050 0.299 0.000 0.887 214 N CB 0.009 38.747 38.487 0.418 0.000 0.974 214 N HN 0.510 nan 8.380 nan 0.000 0.437 215 Y N 0.071 120.223 120.300 -0.247 0.000 2.974 215 Y HA 0.304 4.853 4.550 -0.002 0.000 0.310 215 Y C -1.078 174.656 175.900 -0.277 0.000 1.526 215 Y CA -1.680 56.100 58.100 -0.533 0.000 1.087 215 Y CB 0.663 38.664 38.460 -0.764 0.000 1.404 215 Y HN -0.196 nan 8.280 nan 0.000 0.491 216 D N 1.576 121.360 120.400 -1.027 0.000 2.423 216 D HA 0.076 4.714 4.640 -0.002 0.000 0.238 216 D C -0.976 175.190 176.300 -0.224 0.000 1.142 216 D CA 0.507 54.117 54.000 -0.650 0.000 0.884 216 D CB 0.350 40.676 40.800 -0.789 0.000 1.199 216 D HN 0.314 nan 8.370 nan 0.000 0.438 217 D N 0.856 121.185 120.400 -0.118 0.000 2.533 217 D HA 0.008 4.647 4.640 -0.002 0.000 0.236 217 D C 0.470 176.821 176.300 0.084 0.000 1.137 217 D CA 0.100 54.117 54.000 0.028 0.000 0.867 217 D CB 0.345 41.192 40.800 0.079 0.000 1.170 217 D HN 0.291 nan 8.370 nan 0.000 0.474 218 I N 2.201 122.857 120.570 0.142 0.000 2.634 218 I HA -0.062 4.107 4.170 -0.002 0.000 0.284 218 I C 0.098 176.304 176.117 0.148 0.000 1.124 218 I CA 0.021 61.416 61.300 0.159 0.000 1.417 218 I CB 0.299 38.404 38.000 0.175 0.000 1.396 218 I HN 0.154 nan 8.210 nan 0.000 0.571 219 Q N 4.731 124.618 119.800 0.146 0.000 2.416 219 Q HA 0.235 4.574 4.340 -0.002 0.000 0.279 219 Q C -1.023 175.044 176.000 0.112 0.000 1.101 219 Q CA -0.707 55.169 55.803 0.123 0.000 0.830 219 Q CB 1.226 30.045 28.738 0.134 0.000 1.402 219 Q HN 0.485 nan 8.270 nan 0.000 0.445 220 D N 1.548 122.000 120.400 0.086 0.000 2.671 220 D HA 0.122 4.761 4.640 -0.002 0.000 0.228 220 D C -0.862 175.518 176.300 0.133 0.000 1.102 220 D CA 0.283 54.339 54.000 0.093 0.000 1.044 220 D CB -0.347 40.511 40.800 0.096 0.000 1.113 220 D HN 0.500 nan 8.370 nan 0.000 0.480 221 S N 0.659 116.464 115.700 0.175 0.000 2.547 221 S HA 0.158 4.627 4.470 -0.002 0.000 0.270 221 S C 0.595 175.390 174.600 0.326 0.000 1.150 221 S CA -1.058 57.288 58.200 0.244 0.000 0.850 221 S CB 0.458 63.809 63.200 0.251 0.000 1.118 221 S HN 0.388 nan 8.310 nan 0.000 0.461 222 W N 1.325 122.712 121.300 0.145 0.000 2.388 222 W HA -0.096 4.563 4.660 -0.002 0.000 0.294 222 W C 1.383 178.016 176.519 0.189 0.000 1.212 222 W CA 1.033 58.459 57.345 0.136 0.000 1.271 222 W CB -0.161 29.372 29.460 0.122 0.000 1.126 222 W HN 0.916 nan 8.180 nan 0.000 0.535 223 W N 1.375 122.720 121.300 0.074 0.000 2.321 223 W HA -0.292 4.366 4.660 -0.002 0.000 0.306 223 W C 2.909 179.405 176.519 -0.038 0.000 1.217 223 W CA 3.084 60.415 57.345 -0.023 0.000 1.257 223 W CB -0.765 28.724 29.460 0.049 0.000 1.145 223 W HN -0.205 nan 8.180 nan 0.000 0.509 224 S N -0.464 115.424 115.700 0.313 0.000 2.356 224 S HA -0.203 4.266 4.470 -0.002 0.000 0.223 224 S C 1.811 176.401 174.600 -0.016 0.000 1.032 224 S CA 1.919 60.232 58.200 0.189 0.000 1.005 224 S CB -0.860 62.502 63.200 0.269 0.000 0.867 224 S HN 0.089 nan 8.310 nan 0.000 0.449 225 V N 2.400 122.281 119.914 -0.055 0.000 2.287 225 V HA -0.189 3.929 4.120 -0.002 0.000 0.248 225 V C 2.466 178.409 176.094 -0.252 0.000 1.053 225 V CA 2.039 64.270 62.300 -0.115 0.000 1.027 225 V CB -0.792 30.904 31.823 -0.211 0.000 0.646 225 V HN 0.488 nan 8.190 nan 0.000 0.447 226 L N 0.781 121.670 121.223 -0.557 0.000 2.083 226 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 226 L C 2.757 179.422 176.870 -0.341 0.000 1.083 226 L CA 1.939 56.474 54.840 -0.509 0.000 0.752 226 L CB -0.724 40.950 42.059 -0.641 0.000 0.899 226 L HN 0.599 nan 8.230 nan 0.000 0.433 227 S N -0.039 115.380 115.700 -0.469 0.000 2.383 227 S HA -0.130 4.339 4.470 -0.002 0.000 0.227 227 S C 1.901 176.529 174.600 0.047 0.000 1.026 227 S CA 0.771 58.760 58.200 -0.352 0.000 0.981 227 S CB -0.516 62.259 63.200 -0.708 0.000 0.818 227 S HN 0.342 nan 8.310 nan 0.000 0.472 228 I N 1.245 121.905 120.570 0.150 0.000 2.202 228 I HA -0.112 4.057 4.170 -0.002 0.000 0.242 228 I C 2.555 178.847 176.117 0.292 0.000 1.091 228 I CA 1.110 62.623 61.300 0.355 0.000 1.368 228 I CB -0.390 37.838 38.000 0.380 0.000 1.058 228 I HN 0.267 nan 8.210 nan 0.000 0.410 229 L N 0.562 121.864 121.223 0.132 0.000 2.012 229 L HA -0.278 4.061 4.340 -0.002 0.000 0.210 229 L C 2.393 179.342 176.870 0.133 0.000 1.073 229 L CA 1.820 56.717 54.840 0.095 0.000 0.748 229 L CB -0.670 41.412 42.059 0.039 0.000 0.891 229 L HN 0.354 nan 8.230 nan 0.000 0.431 230 N N -0.638 118.102 118.700 0.068 0.000 2.069 230 N HA -0.291 4.448 4.740 -0.002 0.000 0.191 230 N C 1.668 177.175 175.510 -0.004 0.000 1.031 230 N CA 1.694 54.756 53.050 0.021 0.000 0.852 230 N CB -0.370 38.102 38.487 -0.024 0.000 1.018 230 N HN 0.362 nan 8.380 nan 0.000 0.423 231 W N -0.058 121.133 121.300 -0.182 0.000 2.358 231 W HA -0.014 4.645 4.660 -0.002 0.000 0.303 231 W C 1.673 178.051 176.519 -0.235 0.000 1.208 231 W CA 1.226 58.374 57.345 -0.329 0.000 1.274 231 W CB -0.603 28.298 29.460 -0.932 0.000 1.138 231 W HN 0.055 nan 8.180 nan 0.000 0.515 232 F N -0.485 119.449 119.950 -0.026 0.000 2.171 232 F HA -0.223 4.302 4.527 -0.002 0.000 0.300 232 F C 2.205 177.890 175.800 -0.192 0.000 1.090 232 F CA 1.661 59.595 58.000 -0.110 0.000 1.293 232 F CB -0.871 38.108 39.000 -0.036 0.000 1.013 232 F HN -0.315 nan 8.300 nan 0.000 0.486 233 V N -0.432 119.490 119.914 0.012 0.000 2.323 233 V HA -0.234 3.884 4.120 -0.002 0.000 0.244 233 V C 2.061 178.008 176.094 -0.246 0.000 1.041 233 V CA 1.758 64.016 62.300 -0.070 0.000 1.025 233 V CB -0.588 31.229 31.823 -0.010 0.000 0.656 233 V HN 0.262 nan 8.190 nan 0.000 0.451 234 E N -0.479 119.483 120.200 -0.397 0.000 2.130 234 E HA -0.209 4.139 4.350 -0.002 0.000 0.196 234 E C 1.406 177.525 176.600 -0.803 0.000 0.998 234 E CA 1.337 57.353 56.400 -0.640 0.000 0.806 234 E CB -0.079 29.093 29.700 -0.880 0.000 0.738 234 E HN 0.706 nan 8.360 nan 0.000 0.459 235 H N -0.377 118.386 119.070 -0.510 0.000 2.486 235 H HA 0.078 4.633 4.556 -0.002 0.000 0.284 235 H C 1.393 176.481 175.328 -0.399 0.000 1.103 235 H CA 0.183 55.908 56.048 -0.539 0.000 1.089 235 H CB 0.315 29.531 29.762 -0.910 0.000 1.603 235 H HN 0.355 nan 8.280 nan 0.000 0.557 236 Q N 0.347 120.017 119.800 -0.217 0.000 2.224 236 Q HA -0.127 4.212 4.340 -0.002 0.000 0.203 236 Q C 0.536 176.468 176.000 -0.113 0.000 0.970 236 Q CA 1.371 57.096 55.803 -0.130 0.000 0.865 236 Q CB 0.094 28.782 28.738 -0.084 0.000 0.922 236 Q HN 0.038 nan 8.270 nan 0.000 0.445 237 D N 1.224 121.552 120.400 -0.121 0.000 2.149 237 D HA -0.097 4.542 4.640 -0.002 0.000 0.198 237 D C 1.822 178.065 176.300 -0.096 0.000 0.990 237 D CA 1.102 55.043 54.000 -0.097 0.000 0.839 237 D CB -0.025 40.720 40.800 -0.093 0.000 0.948 237 D HN 0.390 nan 8.370 nan 0.000 0.460 238 I N -0.269 120.229 120.570 -0.119 0.000 2.400 238 I HA -0.117 4.051 4.170 -0.002 0.000 0.248 238 I C 2.142 178.143 176.117 -0.192 0.000 1.109 238 I CA 0.493 61.713 61.300 -0.132 0.000 1.425 238 I CB 0.090 38.012 38.000 -0.130 0.000 1.094 238 I HN -0.058 nan 8.210 nan 0.000 0.425 239 L N -0.150 120.945 121.223 -0.212 0.000 2.162 239 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 239 L C 2.604 179.421 176.870 -0.088 0.000 1.086 239 L CA 0.587 55.290 54.840 -0.229 0.000 0.778 239 L CB -0.615 41.316 42.059 -0.213 0.000 0.928 239 L HN 0.272 nan 8.230 nan 0.000 0.446 240 Q N 1.140 120.912 119.800 -0.047 0.000 2.061 240 Q HA -0.187 4.151 4.340 -0.002 0.000 0.204 240 Q C -0.484 175.519 176.000 0.005 0.000 0.984 240 Q CA 2.033 57.836 55.803 -0.001 0.000 0.846 240 Q CB -1.163 27.571 28.738 -0.007 0.000 0.902 240 Q HN 0.308 nan 8.270 nan 0.000 0.421 241 P HA -0.087 nan 4.420 nan 0.000 0.223 241 P C 1.391 178.709 177.300 0.030 0.000 1.151 241 P CA 1.446 64.546 63.100 -0.000 0.000 0.787 241 P CB -0.250 31.437 31.700 -0.021 0.000 0.788 242 V N -4.067 115.860 119.914 0.023 0.000 3.306 242 V HA 0.288 4.407 4.120 -0.002 0.000 0.264 242 V C 0.993 177.261 176.094 0.290 0.000 1.149 242 V CA 0.328 62.687 62.300 0.099 0.000 1.143 242 V CB -1.534 30.283 31.823 -0.010 0.000 0.767 242 V HN -0.032 nan 8.190 nan 0.000 0.476 243 A N 0.086 123.014 122.820 0.179 0.000 2.340 243 A HA 0.823 5.142 4.320 -0.002 0.000 0.268 243 A C 0.473 177.968 177.584 -0.149 0.000 1.100 243 A CA 0.471 52.548 52.037 0.067 0.000 0.803 243 A CB 0.286 19.350 19.000 0.107 0.000 1.043 243 A HN 1.406 nan 8.150 nan 0.000 0.488 244 G N 0.435 108.753 108.800 -0.805 0.000 2.322 244 G HA2 0.499 4.458 3.960 -0.002 0.000 0.295 244 G HA3 0.499 4.458 3.960 -0.002 0.000 0.295 244 G C -3.527 170.323 174.900 -1.750 0.000 1.369 244 G CA -0.825 43.703 45.100 -0.953 0.000 0.821 244 G HN 0.455 nan 8.290 nan 0.000 0.536 245 P HA 0.265 nan 4.420 nan 0.000 0.258 245 P C 1.079 177.996 177.300 -0.638 0.000 1.172 245 P CA 2.288 65.067 63.100 -0.537 0.000 0.762 245 P CB 0.676 32.302 31.700 -0.124 0.000 0.764 246 G N 2.902 111.398 108.800 -0.505 0.000 2.195 246 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.246 246 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.246 246 G C -0.208 174.529 174.900 -0.272 0.000 0.984 246 G CA 0.327 45.297 45.100 -0.216 0.000 0.633 246 G HN 0.926 nan 8.290 nan 0.000 0.525 247 H N -3.434 115.169 119.070 -0.778 0.000 3.287 247 H HA 0.568 5.122 4.556 -0.002 0.000 0.329 247 H C -0.938 173.828 175.328 -0.936 0.000 1.130 247 H CA -1.641 54.096 56.048 -0.518 0.000 1.593 247 H CB -0.295 29.496 29.762 0.050 0.000 1.916 247 H HN 0.326 nan 8.280 nan 0.000 0.503 248 W N 1.801 122.726 121.300 -0.625 0.000 2.627 248 W HA 0.465 5.124 4.660 -0.002 0.000 0.339 248 W C -0.212 175.592 176.519 -1.191 0.000 1.058 248 W CA -0.927 56.016 57.345 -0.671 0.000 1.223 248 W CB 1.236 30.449 29.460 -0.413 0.000 1.389 248 W HN 0.430 nan 8.180 nan 0.000 0.541 249 N N 2.115 120.556 118.700 -0.432 0.000 2.518 249 N HA 0.013 4.751 4.740 -0.002 0.000 0.266 249 N C -1.077 174.311 175.510 -0.203 0.000 1.196 249 N CA 0.324 53.188 53.050 -0.310 0.000 0.947 249 N CB 0.918 39.516 38.487 0.184 0.000 1.098 249 N HN 0.386 nan 8.380 nan 0.000 0.450 250 D N 1.590 121.929 120.400 -0.101 0.000 2.454 250 D HA 0.248 4.887 4.640 -0.002 0.000 0.247 250 D C -2.043 174.278 176.300 0.034 0.000 1.129 250 D CA -1.950 52.010 54.000 -0.067 0.000 0.877 250 D CB 1.445 42.229 40.800 -0.027 0.000 1.082 250 D HN 0.231 nan 8.370 nan 0.000 0.537 251 P HA 0.138 nan 4.420 nan 0.000 0.255 251 P C -0.323 177.041 177.300 0.106 0.000 1.301 251 P CA 0.082 62.996 63.100 -0.309 0.000 0.817 251 P CB 0.354 31.236 31.700 -1.363 0.000 1.259 252 D N -1.404 119.103 120.400 0.179 0.000 8.377 252 D HA -0.110 4.529 4.640 -0.002 0.000 0.332 252 D C -0.172 176.352 176.300 0.374 0.000 2.717 252 D CA 0.035 54.189 54.000 0.257 0.000 2.017 252 D CB -1.005 39.936 40.800 0.235 0.000 1.168 252 D HN -0.110 nan 8.370 nan 0.000 1.135 253 M N 0.446 120.177 119.600 0.218 0.000 2.240 253 M HA 0.209 4.688 4.480 -0.002 0.000 0.317 253 M C 0.296 176.583 176.300 -0.023 0.000 1.087 253 M CA 0.112 55.476 55.300 0.107 0.000 1.176 253 M CB 0.233 32.856 32.600 0.038 0.000 1.439 253 M HN 0.217 nan 8.290 nan 0.000 0.452 254 L N 2.699 123.849 121.223 -0.122 0.000 2.380 254 L HA 0.103 4.442 4.340 -0.002 0.000 0.273 254 L C 0.730 177.478 176.870 -0.204 0.000 1.138 254 L CA -0.142 54.529 54.840 -0.281 0.000 0.832 254 L CB 0.449 42.391 42.059 -0.195 0.000 1.124 254 L HN 0.742 nan 8.230 nan 0.000 0.454 255 L N 3.781 124.869 121.223 -0.225 0.000 2.607 255 L HA 0.211 4.550 4.340 -0.002 0.000 0.228 255 L C 0.559 177.346 176.870 -0.137 0.000 1.123 255 L CA -0.185 54.567 54.840 -0.146 0.000 0.890 255 L CB 0.085 42.085 42.059 -0.098 0.000 1.103 255 L HN 0.523 nan 8.230 nan 0.000 0.468 256 I N 1.002 121.488 120.570 -0.140 0.000 2.741 256 I HA 0.024 4.192 4.170 -0.002 0.000 0.288 256 I C 1.409 177.460 176.117 -0.111 0.000 1.192 256 I CA 1.150 62.386 61.300 -0.106 0.000 1.426 256 I CB 0.286 38.245 38.000 -0.067 0.000 1.367 256 I HN 0.314 nan 8.210 nan 0.000 0.563 257 G N 3.441 112.166 108.800 -0.125 0.000 2.195 257 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.224 257 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.224 257 G C 0.418 175.143 174.900 -0.292 0.000 0.990 257 G CA -0.249 44.758 45.100 -0.155 0.000 0.639 257 G HN 0.544 nan 8.290 nan 0.000 0.514 258 N N -0.588 117.921 118.700 -0.319 0.000 2.737 258 N HA 0.678 5.416 4.740 -0.002 0.000 0.292 258 N C 0.983 176.137 175.510 -0.593 0.000 1.367 258 N CA 0.230 52.950 53.050 -0.549 0.000 0.818 258 N CB -0.225 38.086 38.487 -0.293 0.000 1.109 258 N HN 0.057 nan 8.380 nan 0.000 0.466 259 F N -0.667 119.245 119.950 -0.063 0.000 2.680 259 F HA 0.367 4.893 4.527 -0.002 0.000 0.290 259 F C 2.155 177.940 175.800 -0.024 0.000 1.114 259 F CA -0.067 57.905 58.000 -0.046 0.000 1.333 259 F CB -0.289 38.679 39.000 -0.054 0.000 1.091 259 F HN 0.435 nan 8.300 nan 0.000 0.606 260 G N 0.621 109.515 108.800 0.157 0.000 2.603 260 G HA2 0.172 4.130 3.960 -0.002 0.000 0.214 260 G HA3 0.172 4.130 3.960 -0.002 0.000 0.214 260 G C 0.575 175.535 174.900 0.099 0.000 1.140 260 G CA 0.078 45.257 45.100 0.132 0.000 0.800 260 G HN 0.052 nan 8.290 nan 0.000 0.533 261 L N 2.221 123.472 121.223 0.047 0.000 2.295 261 L HA 0.382 4.721 4.340 -0.002 0.000 0.285 261 L C 0.766 177.595 176.870 -0.069 0.000 1.035 261 L CA -0.756 54.082 54.840 -0.002 0.000 0.806 261 L CB 1.779 43.834 42.059 -0.006 0.000 1.214 261 L HN 0.165 nan 8.230 nan 0.000 0.426 262 S N 1.942 117.565 115.700 -0.129 0.000 2.617 262 S HA 0.096 4.565 4.470 -0.002 0.000 0.259 262 S C 0.938 175.443 174.600 -0.157 0.000 1.301 262 S CA -0.610 57.507 58.200 -0.137 0.000 0.984 262 S CB 0.956 64.055 63.200 -0.167 0.000 0.954 262 S HN 0.571 nan 8.310 nan 0.000 0.572 263 L N 0.878 122.019 121.223 -0.136 0.000 1.990 263 L HA -0.097 4.242 4.340 -0.002 0.000 0.213 263 L C 2.551 179.310 176.870 -0.185 0.000 1.072 263 L CA 2.020 56.774 54.840 -0.142 0.000 0.755 263 L CB -1.303 40.684 42.059 -0.119 0.000 0.889 263 L HN 0.767 nan 8.230 nan 0.000 0.432 264 E N -0.367 119.716 120.200 -0.196 0.000 2.085 264 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 264 E C 2.197 178.639 176.600 -0.264 0.000 0.994 264 E CA 1.636 57.911 56.400 -0.208 0.000 0.801 264 E CB -0.254 29.336 29.700 -0.184 0.000 0.743 264 E HN 0.699 nan 8.360 nan 0.000 0.453 265 Q N 0.057 119.619 119.800 -0.397 0.000 2.172 265 Q HA -0.035 4.304 4.340 -0.002 0.000 0.200 265 Q C 2.309 178.179 176.000 -0.217 0.000 0.964 265 Q CA 1.234 56.685 55.803 -0.588 0.000 0.855 265 Q CB 0.054 28.284 28.738 -0.848 0.000 0.918 265 Q HN 0.070 nan 8.270 nan 0.000 0.444 266 S N 0.522 116.121 115.700 -0.168 0.000 2.368 266 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 266 S C 1.761 176.312 174.600 -0.082 0.000 1.029 266 S CA 0.957 59.093 58.200 -0.107 0.000 0.988 266 S CB -0.109 63.028 63.200 -0.105 0.000 0.838 266 S HN 0.308 nan 8.310 nan 0.000 0.462 267 R N 1.102 121.521 120.500 -0.135 0.000 2.120 267 R HA 0.019 4.358 4.340 -0.002 0.000 0.234 267 R C 2.544 178.872 176.300 0.047 0.000 1.123 267 R CA 1.133 57.148 56.100 -0.141 0.000 0.975 267 R CB -0.452 29.520 30.300 -0.547 0.000 0.866 267 R HN 0.406 nan 8.270 nan 0.000 0.446 268 A N 0.949 123.767 122.820 -0.002 0.000 1.873 268 A HA -0.223 4.096 4.320 -0.002 0.000 0.215 268 A C 2.097 179.676 177.584 -0.009 0.000 1.186 268 A CA 1.187 53.242 52.037 0.030 0.000 0.616 268 A CB -0.492 18.581 19.000 0.123 0.000 0.823 268 A HN 0.314 nan 8.150 nan 0.000 0.442 269 Q N -1.501 118.296 119.800 -0.005 0.000 2.084 269 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 269 Q C 2.076 177.996 176.000 -0.132 0.000 0.978 269 Q CA 1.969 57.666 55.803 -0.177 0.000 0.844 269 Q CB -0.190 28.309 28.738 -0.398 0.000 0.898 269 Q HN 0.590 nan 8.270 nan 0.000 0.426 270 M N 0.258 119.832 119.600 -0.043 0.000 2.080 270 M HA -0.154 4.325 4.480 -0.002 0.000 0.260 270 M C 1.935 178.291 176.300 0.093 0.000 1.068 270 M CA 2.102 57.431 55.300 0.049 0.000 1.109 270 M CB -0.507 32.176 32.600 0.139 0.000 1.342 270 M HN 0.241 nan 8.290 nan 0.000 0.405 271 A N -0.396 122.488 122.820 0.106 0.000 1.902 271 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 271 A C 2.166 179.742 177.584 -0.013 0.000 1.181 271 A CA 1.761 53.830 52.037 0.054 0.000 0.623 271 A CB -1.057 18.009 19.000 0.110 0.000 0.818 271 A HN 0.573 nan 8.150 nan 0.000 0.443 272 L N -2.369 118.825 121.223 -0.047 0.000 2.109 272 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 272 L C 2.623 179.514 176.870 0.036 0.000 1.086 272 L CA 0.767 55.517 54.840 -0.149 0.000 0.760 272 L CB -0.407 41.478 42.059 -0.290 0.000 0.910 272 L HN 0.604 nan 8.230 nan 0.000 0.437 273 W N 0.287 121.462 121.300 -0.208 0.000 2.374 273 W HA -0.188 4.471 4.660 -0.002 0.000 0.288 273 W C 2.456 178.878 176.519 -0.162 0.000 1.218 273 W CA 1.140 58.373 57.345 -0.186 0.000 1.245 273 W CB -0.216 29.162 29.460 -0.137 0.000 1.126 273 W HN 0.171 nan 8.180 nan 0.000 0.545 274 T N 0.706 115.314 114.554 0.090 0.000 2.737 274 T HA -0.198 4.151 4.350 -0.002 0.000 0.265 274 T C 1.854 176.535 174.700 -0.032 0.000 1.038 274 T CA 2.063 64.165 62.100 0.003 0.000 1.144 274 T CB -0.669 68.201 68.868 0.003 0.000 0.866 274 T HN 0.107 nan 8.240 nan 0.000 0.434 275 V N 0.090 119.984 119.914 -0.034 0.000 2.759 275 V HA 0.096 4.215 4.120 -0.002 0.000 0.256 275 V C 1.907 177.986 176.094 -0.026 0.000 1.080 275 V CA 1.355 63.647 62.300 -0.014 0.000 1.101 275 V CB -1.087 30.741 31.823 0.009 0.000 0.698 275 V HN 0.424 nan 8.190 nan 0.000 0.477 276 L N 0.810 121.973 121.223 -0.100 0.000 2.612 276 L HA 0.531 4.870 4.340 -0.002 0.000 0.230 276 L C 1.647 178.438 176.870 -0.133 0.000 1.140 276 L CA 0.367 55.123 54.840 -0.141 0.000 0.896 276 L CB -0.637 41.224 42.059 -0.331 0.000 1.065 276 L HN 0.462 nan 8.230 nan 0.000 0.447 277 A N 0.534 123.285 122.820 -0.115 0.000 2.704 277 A HA -0.173 4.146 4.320 -0.002 0.000 0.299 277 A C 0.821 178.235 177.584 -0.284 0.000 1.507 277 A CA 0.608 52.543 52.037 -0.169 0.000 0.776 277 A CB -1.865 17.132 19.000 -0.005 0.000 1.027 277 A HN 0.464 nan 8.150 nan 0.000 0.475 278 A N -0.267 122.379 122.820 -0.291 0.000 2.304 278 A HA 0.692 5.010 4.320 -0.002 0.000 0.271 278 A C -1.712 175.705 177.584 -0.279 0.000 1.091 278 A CA -1.293 50.544 52.037 -0.334 0.000 0.812 278 A CB 0.010 18.697 19.000 -0.522 0.000 1.056 278 A HN 0.388 nan 8.150 nan 0.000 0.489 279 P HA 0.145 nan 4.420 nan 0.000 0.267 279 P C -0.810 176.499 177.300 0.014 0.000 1.200 279 P CA 0.347 63.349 63.100 -0.163 0.000 0.772 279 P CB 0.268 31.912 31.700 -0.093 0.000 0.855 280 L N 3.357 124.589 121.223 0.015 0.000 2.494 280 L HA 0.312 4.650 4.340 -0.002 0.000 0.251 280 L C -0.147 176.848 176.870 0.208 0.000 1.119 280 L CA -0.137 54.784 54.840 0.136 0.000 1.026 280 L CB -0.366 41.753 42.059 0.100 0.000 1.370 280 L HN 0.202 nan 8.230 nan 0.000 0.426 281 L N 2.675 123.992 121.223 0.157 0.000 2.264 281 L HA 0.434 4.773 4.340 -0.002 0.000 0.287 281 L C 0.305 177.204 176.870 0.048 0.000 1.039 281 L CA -0.197 54.720 54.840 0.129 0.000 0.829 281 L CB 1.158 43.268 42.059 0.085 0.000 1.211 281 L HN 0.519 nan 8.230 nan 0.000 0.427 282 M N 1.770 121.389 119.600 0.031 0.000 2.245 282 M HA 0.112 4.591 4.480 -0.002 0.000 0.330 282 M C 0.409 176.517 176.300 -0.320 0.000 1.098 282 M CA 0.562 55.796 55.300 -0.109 0.000 1.172 282 M CB 0.975 33.494 32.600 -0.134 0.000 1.467 282 M HN 0.464 nan 8.290 nan 0.000 0.454 283 S N 1.012 116.513 115.700 -0.331 0.000 2.385 283 S HA 0.426 4.894 4.470 -0.002 0.000 0.191 283 S C -0.962 173.488 174.600 -0.250 0.000 1.196 283 S CA -0.440 57.465 58.200 -0.492 0.000 1.178 283 S CB 0.677 63.668 63.200 -0.349 0.000 1.258 283 S HN 0.846 nan 8.310 nan 0.000 0.430 284 T N 1.512 116.059 114.554 -0.012 0.000 2.786 284 T HA 0.321 4.670 4.350 -0.002 0.000 0.316 284 T C -2.184 172.714 174.700 0.330 0.000 1.503 284 T CA -0.475 61.644 62.100 0.031 0.000 1.019 284 T CB 1.697 70.522 68.868 -0.072 0.000 1.415 284 T HN 0.337 nan 8.240 nan 0.000 0.496 285 D N 2.706 123.194 120.400 0.147 0.000 2.374 285 D HA 0.206 4.845 4.640 -0.002 0.000 0.240 285 D C 1.513 177.874 176.300 0.103 0.000 1.229 285 D CA -0.126 54.031 54.000 0.262 0.000 0.895 285 D CB 0.269 41.189 40.800 0.200 0.000 1.046 285 D HN 0.487 nan 8.370 nan 0.000 0.498 286 L N 3.198 124.439 121.223 0.029 0.000 2.456 286 L HA -0.058 4.281 4.340 -0.002 0.000 0.224 286 L C 2.216 179.102 176.870 0.027 0.000 1.148 286 L CA 0.555 55.363 54.840 -0.054 0.000 0.825 286 L CB -0.076 41.806 42.059 -0.295 0.000 0.937 286 L HN 0.227 nan 8.230 nan 0.000 0.450 287 R N -0.340 120.167 120.500 0.012 0.000 2.153 287 R HA -0.048 4.291 4.340 -0.002 0.000 0.218 287 R C 1.788 178.109 176.300 0.035 0.000 1.072 287 R CA 1.614 57.724 56.100 0.018 0.000 0.990 287 R CB -0.143 30.157 30.300 -0.001 0.000 0.889 287 R HN 0.413 nan 8.270 nan 0.000 0.452 288 T N -2.695 111.883 114.554 0.039 0.000 3.043 288 T HA 0.261 4.609 4.350 -0.002 0.000 0.272 288 T C 0.592 175.303 174.700 0.019 0.000 0.990 288 T CA -0.489 61.627 62.100 0.027 0.000 0.897 288 T CB 0.083 68.963 68.868 0.021 0.000 1.111 288 T HN 0.049 nan 8.240 nan 0.000 0.529 289 I N 4.352 124.947 120.570 0.041 0.000 2.826 289 I HA 0.119 4.288 4.170 -0.002 0.000 0.295 289 I C 0.712 176.855 176.117 0.043 0.000 1.213 289 I CA -0.058 61.269 61.300 0.045 0.000 1.436 289 I CB 0.620 38.693 38.000 0.120 0.000 1.348 289 I HN 0.494 nan 8.210 nan 0.000 0.570 290 S N 5.954 121.661 115.700 0.013 0.000 2.585 290 S HA 0.280 4.749 4.470 -0.002 0.000 0.273 290 S C 1.170 175.779 174.600 0.016 0.000 1.339 290 S CA -0.224 57.979 58.200 0.005 0.000 1.028 290 S CB 1.638 64.828 63.200 -0.016 0.000 0.906 290 S HN 0.822 nan 8.310 nan 0.000 0.528 291 A N 1.120 123.941 122.820 0.001 0.000 1.940 291 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 291 A C 2.294 179.873 177.584 -0.007 0.000 1.176 291 A CA 1.781 53.812 52.037 -0.009 0.000 0.631 291 A CB -1.083 17.907 19.000 -0.018 0.000 0.814 291 A HN 0.965 nan 8.150 nan 0.000 0.446 292 Q N -0.411 119.384 119.800 -0.008 0.000 2.050 292 Q HA -0.196 4.142 4.340 -0.002 0.000 0.202 292 Q C 1.748 177.747 176.000 -0.001 0.000 0.980 292 Q CA 1.710 57.506 55.803 -0.012 0.000 0.840 292 Q CB -0.129 28.594 28.738 -0.026 0.000 0.898 292 Q HN 0.664 nan 8.270 nan 0.000 0.424 293 N N 0.165 118.869 118.700 0.007 0.000 2.216 293 N HA -0.142 4.597 4.740 -0.002 0.000 0.183 293 N C 1.656 177.221 175.510 0.092 0.000 1.017 293 N CA 1.119 54.187 53.050 0.030 0.000 0.861 293 N CB -0.236 38.257 38.487 0.010 0.000 0.986 293 N HN 0.346 nan 8.380 nan 0.000 0.428 294 M N 0.965 120.621 119.600 0.092 0.000 2.117 294 M HA -0.169 4.309 4.480 -0.002 0.000 0.262 294 M C 0.753 177.051 176.300 -0.003 0.000 1.065 294 M CA 1.640 56.981 55.300 0.069 0.000 1.114 294 M CB 0.036 32.609 32.600 -0.045 0.000 1.361 294 M HN -0.097 nan 8.290 nan 0.000 0.408 295 D N 0.542 120.946 120.400 0.006 0.000 2.178 295 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 295 D C 1.870 178.227 176.300 0.094 0.000 0.980 295 D CA 1.401 55.415 54.000 0.023 0.000 0.842 295 D CB -0.346 40.470 40.800 0.027 0.000 0.948 295 D HN 0.478 nan 8.370 nan 0.000 0.472 296 I N 0.268 120.911 120.570 0.123 0.000 2.163 296 I HA -0.230 3.939 4.170 -0.002 0.000 0.240 296 I C 2.329 178.569 176.117 0.205 0.000 1.081 296 I CA 0.799 62.223 61.300 0.207 0.000 1.353 296 I CB -0.178 37.907 38.000 0.142 0.000 1.054 296 I HN -0.052 nan 8.210 nan 0.000 0.407 297 L N -0.161 121.185 121.223 0.204 0.000 2.217 297 L HA -0.154 4.185 4.340 -0.002 0.000 0.211 297 L C 1.945 179.021 176.870 0.344 0.000 1.107 297 L CA 1.135 56.155 54.840 0.301 0.000 0.783 297 L CB -0.327 41.955 42.059 0.372 0.000 0.919 297 L HN 0.318 nan 8.230 nan 0.000 0.442 298 Q N -0.649 119.249 119.800 0.162 0.000 2.220 298 Q HA 0.074 4.413 4.340 -0.002 0.000 0.205 298 Q C 0.164 176.194 176.000 0.051 0.000 0.865 298 Q CA -0.355 55.501 55.803 0.087 0.000 0.960 298 Q CB 0.159 28.808 28.738 -0.150 0.000 1.097 298 Q HN 0.282 nan 8.270 nan 0.000 0.493 299 N N 2.492 121.232 118.700 0.068 0.000 2.414 299 N HA -0.039 4.699 4.740 -0.002 0.000 0.268 299 N C -1.986 173.514 175.510 -0.017 0.000 1.286 299 N CA -0.868 52.193 53.050 0.019 0.000 0.896 299 N CB 1.105 39.595 38.487 0.005 0.000 1.093 299 N HN -0.006 nan 8.380 nan 0.000 0.480 300 P HA -0.109 nan 4.420 nan 0.000 0.216 300 P C 1.570 178.810 177.300 -0.101 0.000 1.153 300 P CA 0.397 63.461 63.100 -0.060 0.000 0.844 300 P CB 0.292 31.955 31.700 -0.062 0.000 0.787 301 L N -1.292 119.856 121.223 -0.125 0.000 2.093 301 L HA -0.045 4.293 4.340 -0.002 0.000 0.208 301 L C 2.337 179.101 176.870 -0.176 0.000 1.085 301 L CA 1.838 56.563 54.840 -0.191 0.000 0.755 301 L CB -1.362 40.582 42.059 -0.193 0.000 0.904 301 L HN -0.124 nan 8.230 nan 0.000 0.435 302 M N -0.523 118.992 119.600 -0.141 0.000 2.080 302 M HA -0.217 4.262 4.480 -0.002 0.000 0.260 302 M C 2.092 178.340 176.300 -0.086 0.000 1.068 302 M CA 1.976 57.204 55.300 -0.119 0.000 1.109 302 M CB -0.445 32.083 32.600 -0.120 0.000 1.342 302 M HN 0.283 nan 8.290 nan 0.000 0.405 303 I N -0.519 120.006 120.570 -0.075 0.000 2.226 303 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 303 I C 2.434 178.487 176.117 -0.107 0.000 1.100 303 I CA 1.449 62.698 61.300 -0.086 0.000 1.374 303 I CB -0.634 37.319 38.000 -0.077 0.000 1.057 303 I HN 0.375 nan 8.210 nan 0.000 0.413 304 K N 1.637 121.965 120.400 -0.119 0.000 2.032 304 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 304 K C 2.111 178.646 176.600 -0.108 0.000 1.048 304 K CA 1.745 57.954 56.287 -0.129 0.000 0.927 304 K CB -0.147 32.240 32.500 -0.187 0.000 0.712 304 K HN 0.253 nan 8.250 nan 0.000 0.441 305 I N 1.576 122.081 120.570 -0.109 0.000 2.179 305 I HA -0.304 3.864 4.170 -0.002 0.000 0.242 305 I C 2.621 178.714 176.117 -0.041 0.000 1.088 305 I CA 1.279 62.555 61.300 -0.040 0.000 1.357 305 I CB -0.605 37.392 38.000 -0.006 0.000 1.051 305 I HN 0.402 nan 8.210 nan 0.000 0.409 306 N N 0.973 119.630 118.700 -0.072 0.000 2.104 306 N HA -0.226 4.512 4.740 -0.002 0.000 0.190 306 N C 1.464 176.883 175.510 -0.151 0.000 1.024 306 N CA 1.389 54.373 53.050 -0.110 0.000 0.853 306 N CB 0.050 38.467 38.487 -0.117 0.000 1.008 306 N HN 0.376 nan 8.380 nan 0.000 0.424 307 Q N 1.163 120.887 119.800 -0.127 0.000 2.282 307 Q HA 0.025 4.364 4.340 -0.002 0.000 0.205 307 Q C -0.655 175.314 176.000 -0.052 0.000 0.915 307 Q CA -0.065 55.668 55.803 -0.117 0.000 0.949 307 Q CB -0.666 28.009 28.738 -0.106 0.000 1.035 307 Q HN 0.405 nan 8.270 nan 0.000 0.484 308 D N 1.301 121.685 120.400 -0.027 0.000 2.493 308 D HA -0.044 4.594 4.640 -0.002 0.000 0.240 308 D C -1.457 174.878 176.300 0.058 0.000 1.142 308 D CA -1.092 52.923 54.000 0.025 0.000 0.872 308 D CB 1.144 41.977 40.800 0.055 0.000 1.173 308 D HN -0.071 nan 8.370 nan 0.000 0.467 309 P HA -0.123 nan 4.420 nan 0.000 0.218 309 P C 1.279 178.636 177.300 0.096 0.000 1.148 309 P CA 0.887 64.033 63.100 0.077 0.000 0.822 309 P CB 0.132 31.866 31.700 0.057 0.000 0.784 310 L N -2.019 119.259 121.223 0.092 0.000 2.201 310 L HA 0.006 4.345 4.340 -0.002 0.000 0.212 310 L C 1.581 178.520 176.870 0.115 0.000 1.105 310 L CA 1.082 55.975 54.840 0.088 0.000 0.775 310 L CB -1.487 40.620 42.059 0.079 0.000 0.913 310 L HN 0.130 nan 8.230 nan 0.000 0.440 311 G N 1.338 110.246 108.800 0.181 0.000 2.305 311 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.287 311 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.287 311 G C 0.089 175.130 174.900 0.235 0.000 1.036 311 G CA 0.031 45.334 45.100 0.339 0.000 0.887 311 G HN 0.353 nan 8.290 nan 0.000 0.505 312 I N 0.464 121.123 120.570 0.147 0.000 2.312 312 I HA 0.196 4.365 4.170 -0.002 0.000 0.291 312 I C 0.924 177.106 176.117 0.108 0.000 1.031 312 I CA -0.444 60.918 61.300 0.104 0.000 1.293 312 I CB 1.265 39.308 38.000 0.072 0.000 1.403 312 I HN 0.326 nan 8.210 nan 0.000 0.484 313 Q N 4.660 124.525 119.800 0.109 0.000 2.337 313 Q HA 0.252 4.591 4.340 -0.002 0.000 0.270 313 Q C 0.448 176.483 176.000 0.059 0.000 1.002 313 Q CA -0.123 55.731 55.803 0.085 0.000 0.888 313 Q CB 1.061 29.851 28.738 0.086 0.000 1.222 313 Q HN 0.812 nan 8.270 nan 0.000 0.400 314 G N 3.278 112.110 108.800 0.054 0.000 2.588 314 G HA2 0.454 4.413 3.960 -0.002 0.000 0.278 314 G HA3 0.454 4.413 3.960 -0.002 0.000 0.278 314 G C -0.798 174.145 174.900 0.072 0.000 1.307 314 G CA -0.547 44.592 45.100 0.065 0.000 1.016 314 G HN 0.706 nan 8.290 nan 0.000 0.503 315 R N -1.152 119.389 120.500 0.069 0.000 2.774 315 R HA 0.359 4.697 4.340 -0.002 0.000 0.272 315 R C -0.518 175.722 176.300 -0.102 0.000 1.000 315 R CA -1.012 55.092 56.100 0.007 0.000 0.906 315 R CB 2.124 32.396 30.300 -0.046 0.000 1.227 315 R HN 0.488 nan 8.270 nan 0.000 0.468 316 R N 3.054 123.341 120.500 -0.356 0.000 2.316 316 R HA 0.112 4.450 4.340 -0.002 0.000 0.314 316 R C 0.681 176.785 176.300 -0.326 0.000 1.069 316 R CA 0.209 55.872 56.100 -0.729 0.000 0.959 316 R CB 0.418 30.195 30.300 -0.870 0.000 0.987 316 R HN 0.773 nan 8.270 nan 0.000 0.446 317 I N -0.086 120.353 120.570 -0.219 0.000 3.854 317 I HA 0.275 4.444 4.170 -0.002 0.000 0.312 317 I C 0.349 176.455 176.117 -0.018 0.000 1.273 317 I CA -0.016 61.232 61.300 -0.087 0.000 1.298 317 I CB 0.206 38.192 38.000 -0.024 0.000 1.071 317 I HN 0.420 nan 8.210 nan 0.000 0.428 318 H N 2.106 121.105 119.070 -0.118 0.000 2.954 318 H HA 0.545 5.100 4.556 -0.002 0.000 0.361 318 H C -1.626 173.658 175.328 -0.074 0.000 1.122 318 H CA -0.725 55.293 56.048 -0.050 0.000 1.217 318 H CB 2.719 32.505 29.762 0.040 0.000 1.776 318 H HN 0.056 nan 8.280 nan 0.000 0.533 319 K N 3.440 123.815 120.400 -0.041 0.000 2.507 319 K HA 0.303 4.622 4.320 -0.002 0.000 0.251 319 K C -1.101 175.522 176.600 0.037 0.000 0.943 319 K CA -0.515 55.769 56.287 -0.005 0.000 0.794 319 K CB 1.941 34.398 32.500 -0.072 0.000 1.188 319 K HN 0.635 nan 8.250 nan 0.000 0.428 320 E N 2.619 122.864 120.200 0.075 0.000 2.263 320 E HA 0.167 4.516 4.350 -0.002 0.000 0.264 320 E C 0.155 176.765 176.600 0.017 0.000 0.923 320 E CA -0.713 55.743 56.400 0.094 0.000 0.802 320 E CB 1.992 31.804 29.700 0.188 0.000 1.228 320 E HN 0.594 nan 8.360 nan 0.000 0.417 321 K N -0.358 120.056 120.400 0.025 0.000 2.283 321 K HA -0.098 4.221 4.320 -0.002 0.000 0.202 321 K C 1.574 178.155 176.600 -0.032 0.000 1.048 321 K CA 1.486 57.772 56.287 -0.002 0.000 0.948 321 K CB -0.144 32.364 32.500 0.014 0.000 0.742 321 K HN 0.331 nan 8.250 nan 0.000 0.458 322 S N 1.454 117.127 115.700 -0.044 0.000 2.603 322 S HA 0.017 4.485 4.470 -0.002 0.000 0.229 322 S C 1.063 175.490 174.600 -0.288 0.000 0.972 322 S CA 0.518 58.611 58.200 -0.177 0.000 0.935 322 S CB -0.822 62.249 63.200 -0.214 0.000 0.769 322 S HN 0.489 nan 8.310 nan 0.000 0.536 323 L N -0.710 120.405 121.223 -0.181 0.000 4.496 323 L HA -0.127 4.212 4.340 -0.002 0.000 0.419 323 L C -0.583 176.137 176.870 -0.250 0.000 1.139 323 L CA -0.159 54.569 54.840 -0.187 0.000 0.975 323 L CB -2.055 39.900 42.059 -0.174 0.000 2.099 323 L HN 0.382 nan 8.230 nan 0.000 0.818 324 I N 1.302 121.711 120.570 -0.268 0.000 2.395 324 I HA 0.271 4.440 4.170 -0.002 0.000 0.289 324 I C 0.941 176.954 176.117 -0.175 0.000 1.023 324 I CA 0.284 61.404 61.300 -0.300 0.000 1.350 324 I CB 1.157 38.854 38.000 -0.505 0.000 1.409 324 I HN 0.143 nan 8.210 nan 0.000 0.507 325 E N 4.693 124.848 120.200 -0.075 0.000 2.207 325 E HA 0.619 4.968 4.350 -0.002 0.000 0.270 325 E C -1.210 175.458 176.600 0.113 0.000 0.927 325 E CA -0.826 55.609 56.400 0.057 0.000 0.799 325 E CB 2.927 32.751 29.700 0.207 0.000 1.172 325 E HN 0.258 nan 8.360 nan 0.000 0.404 326 V N 2.832 122.779 119.914 0.055 0.000 2.487 326 V HA 0.312 4.431 4.120 -0.002 0.000 0.298 326 V C -1.202 174.858 176.094 -0.057 0.000 1.028 326 V CA -0.832 61.482 62.300 0.024 0.000 0.860 326 V CB 0.463 32.311 31.823 0.042 0.000 0.991 326 V HN 0.565 nan 8.190 nan 0.000 0.427 327 Y N 4.041 124.296 120.300 -0.075 0.000 2.420 327 Y HA 0.740 5.289 4.550 -0.002 0.000 0.334 327 Y C 0.222 176.077 175.900 -0.075 0.000 1.094 327 Y CA -0.922 57.148 58.100 -0.051 0.000 1.126 327 Y CB 1.959 40.395 38.460 -0.041 0.000 1.217 327 Y HN 0.451 nan 8.280 nan 0.000 0.462 328 M N 4.165 123.821 119.600 0.093 0.000 2.326 328 M HA 0.421 4.900 4.480 -0.002 0.000 0.292 328 M C -1.717 174.626 176.300 0.072 0.000 1.081 328 M CA -0.603 54.737 55.300 0.066 0.000 0.919 328 M CB 2.055 34.672 32.600 0.030 0.000 1.634 328 M HN 0.867 nan 8.290 nan 0.000 0.451 329 R N 5.963 126.514 120.500 0.085 0.000 2.439 329 R HA 0.629 4.968 4.340 -0.002 0.000 0.310 329 R C -2.728 173.626 176.300 0.090 0.000 0.955 329 R CA -1.352 54.795 56.100 0.079 0.000 0.853 329 R CB 1.826 32.172 30.300 0.078 0.000 1.171 329 R HN 0.328 nan 8.270 nan 0.000 0.449 330 P HA 0.126 nan 4.420 nan 0.000 0.271 330 P C -0.880 176.480 177.300 0.100 0.000 1.216 330 P CA 0.039 63.187 63.100 0.079 0.000 0.771 330 P CB 0.743 32.474 31.700 0.052 0.000 0.864 331 L N 0.672 121.968 121.223 0.121 0.000 2.277 331 L HA 0.515 4.854 4.340 -0.002 0.000 0.254 331 L C 0.542 177.487 176.870 0.125 0.000 1.044 331 L CA -1.104 53.818 54.840 0.137 0.000 0.842 331 L CB 1.719 43.900 42.059 0.202 0.000 1.422 331 L HN 0.293 nan 8.230 nan 0.000 0.422 332 S N -0.266 115.506 115.700 0.121 0.000 2.584 332 S HA 0.140 4.608 4.470 -0.002 0.000 0.270 332 S C 0.393 175.060 174.600 0.111 0.000 1.346 332 S CA -0.376 57.884 58.200 0.101 0.000 1.018 332 S CB 0.424 63.674 63.200 0.083 0.000 0.899 332 S HN 0.747 nan 8.310 nan 0.000 0.542 333 N N 1.029 119.782 118.700 0.088 0.000 2.735 333 N HA -0.151 4.587 4.740 -0.002 0.000 0.248 333 N C -0.380 175.188 175.510 0.097 0.000 1.083 333 N CA 1.080 54.180 53.050 0.083 0.000 0.703 333 N CB -1.033 37.501 38.487 0.078 0.000 1.005 333 N HN 0.807 nan 8.380 nan 0.000 0.550 334 K N -4.401 116.061 120.400 0.104 0.000 3.349 334 K HA -0.227 4.092 4.320 -0.002 0.000 0.310 334 K C 0.474 177.173 176.600 0.165 0.000 1.267 334 K CA 1.400 57.763 56.287 0.127 0.000 0.920 334 K CB -1.950 30.617 32.500 0.112 0.000 1.240 334 K HN 0.630 nan 8.250 nan 0.000 0.453 335 A N 0.742 123.645 122.820 0.138 0.000 2.271 335 A HA 0.677 4.996 4.320 -0.002 0.000 0.288 335 A C 0.249 177.903 177.584 0.117 0.000 1.094 335 A CA -0.040 52.049 52.037 0.088 0.000 0.828 335 A CB 0.863 19.864 19.000 0.002 0.000 1.091 335 A HN 0.163 nan 8.150 nan 0.000 0.493 336 S N -1.192 114.552 115.700 0.073 0.000 2.588 336 S HA 0.731 5.200 4.470 -0.002 0.000 0.275 336 S C -0.604 174.083 174.600 0.144 0.000 1.130 336 S CA -0.020 58.267 58.200 0.145 0.000 0.855 336 S CB 1.909 65.257 63.200 0.247 0.000 1.116 336 S HN 1.465 nan 8.310 nan 0.000 0.472 337 A N 1.960 124.887 122.820 0.177 0.000 2.318 337 A HA 0.818 5.136 4.320 -0.002 0.000 0.324 337 A C -1.080 176.575 177.584 0.119 0.000 1.170 337 A CA -0.531 51.617 52.037 0.184 0.000 0.810 337 A CB 0.263 19.366 19.000 0.172 0.000 1.198 337 A HN 0.731 nan 8.150 nan 0.000 0.484 338 L N 2.834 124.107 121.223 0.085 0.000 2.341 338 L HA 0.567 4.906 4.340 -0.002 0.000 0.278 338 L C -0.926 175.804 176.870 -0.234 0.000 1.005 338 L CA -0.880 53.881 54.840 -0.133 0.000 0.818 338 L CB 2.057 43.944 42.059 -0.287 0.000 1.259 338 L HN 0.420 nan 8.230 nan 0.000 0.418 339 V N 3.461 123.222 119.914 -0.254 0.000 2.378 339 V HA 0.388 4.507 4.120 -0.002 0.000 0.288 339 V C -0.589 175.378 176.094 -0.212 0.000 1.016 339 V CA -0.422 61.791 62.300 -0.145 0.000 0.840 339 V CB 1.353 33.159 31.823 -0.029 0.000 0.994 339 V HN 0.369 nan 8.190 nan 0.000 0.431 340 F N 5.376 125.372 119.950 0.076 0.000 2.391 340 F HA 0.517 5.043 4.527 -0.002 0.000 0.359 340 F C -0.227 175.672 175.800 0.165 0.000 1.122 340 F CA -0.511 57.515 58.000 0.044 0.000 1.120 340 F CB 0.875 39.836 39.000 -0.065 0.000 1.142 340 F HN 0.433 nan 8.300 nan 0.000 0.483 341 F N 2.900 122.932 119.950 0.136 0.000 2.477 341 F HA 0.476 5.001 4.527 -0.002 0.000 0.335 341 F C -0.217 175.629 175.800 0.077 0.000 1.130 341 F CA -0.716 57.361 58.000 0.129 0.000 0.948 341 F CB 1.121 40.224 39.000 0.171 0.000 1.154 341 F HN 0.365 nan 8.300 nan 0.000 0.439 342 S N 5.391 120.978 115.700 -0.189 0.000 2.422 342 S HA 0.237 4.706 4.470 -0.002 0.000 0.298 342 S C 0.293 174.547 174.600 -0.577 0.000 1.118 342 S CA -0.665 57.333 58.200 -0.337 0.000 1.083 342 S CB 0.481 63.608 63.200 -0.122 0.000 0.971 342 S HN 0.883 nan 8.310 nan 0.000 0.478 343 C N 5.393 124.362 119.300 -0.552 0.000 2.673 343 C HA 0.288 4.746 4.460 -0.002 0.000 0.274 343 C C 1.290 176.190 174.990 -0.149 0.000 1.276 343 C CA -0.479 58.328 59.018 -0.352 0.000 1.701 343 C CB -1.872 25.692 27.740 -0.294 0.000 1.836 343 C HN 0.750 nan 8.230 nan 0.000 0.596 344 R N 1.343 121.747 120.500 -0.161 0.000 2.694 344 R HA 0.237 4.576 4.340 -0.002 0.000 0.268 344 R C 0.916 177.197 176.300 -0.031 0.000 1.061 344 R CA 0.759 56.801 56.100 -0.096 0.000 1.133 344 R CB 0.213 30.442 30.300 -0.120 0.000 1.020 344 R HN 0.447 nan 8.270 nan 0.000 0.475 345 T N -2.969 111.582 114.554 -0.004 0.000 3.380 345 T HA 0.074 4.422 4.350 -0.002 0.000 0.289 345 T C 0.088 174.799 174.700 0.018 0.000 1.012 345 T CA -0.488 61.624 62.100 0.019 0.000 0.944 345 T CB -0.035 68.861 68.868 0.046 0.000 1.172 345 T HN 0.654 nan 8.240 nan 0.000 0.502 346 D N 1.850 122.259 120.400 0.016 0.000 3.161 346 D HA 0.290 4.929 4.640 -0.002 0.000 0.287 346 D C 0.764 177.082 176.300 0.029 0.000 1.343 346 D CA 0.269 54.285 54.000 0.026 0.000 1.070 346 D CB 0.086 40.907 40.800 0.035 0.000 1.188 346 D HN 0.620 nan 8.370 nan 0.000 0.409 347 M N -2.626 117.000 119.600 0.043 0.000 2.949 347 M HA 0.568 5.047 4.480 -0.002 0.000 0.270 347 M C -3.050 173.292 176.300 0.070 0.000 1.221 347 M CA -1.798 53.529 55.300 0.045 0.000 0.818 347 M CB 1.984 34.611 32.600 0.045 0.000 1.635 347 M HN -0.391 nan 8.290 nan 0.000 0.492 348 P HA 0.064 nan 4.420 nan 0.000 0.265 348 P C -1.950 175.425 177.300 0.124 0.000 1.187 348 P CA 0.553 63.697 63.100 0.073 0.000 0.766 348 P CB 0.011 31.733 31.700 0.037 0.000 0.820 349 Y N 2.446 122.744 120.300 -0.003 0.000 2.376 349 Y HA 0.405 4.953 4.550 -0.002 0.000 0.340 349 Y C 0.256 176.145 175.900 -0.019 0.000 0.965 349 Y CA -0.987 57.112 58.100 -0.001 0.000 1.078 349 Y CB 1.570 40.033 38.460 0.005 0.000 1.193 349 Y HN 0.182 nan 8.280 nan 0.000 0.452 350 R N 5.425 125.583 120.500 -0.569 0.000 2.248 350 R HA 0.098 4.437 4.340 -0.002 0.000 0.337 350 R C -1.589 174.266 176.300 -0.742 0.000 1.106 350 R CA -0.425 55.350 56.100 -0.541 0.000 0.959 350 R CB 0.140 30.157 30.300 -0.472 0.000 1.075 350 R HN 0.576 nan 8.270 nan 0.000 0.480 351 Y N 4.272 124.302 120.300 -0.450 0.000 2.383 351 Y HA 0.128 4.677 4.550 -0.002 0.000 0.344 351 Y C -0.375 175.261 175.900 -0.440 0.000 0.986 351 Y CA -0.628 57.327 58.100 -0.242 0.000 1.175 351 Y CB 0.429 38.886 38.460 -0.006 0.000 1.152 351 Y HN 0.455 nan 8.280 nan 0.000 0.511 352 H N 4.664 123.389 119.070 -0.574 0.000 2.488 352 H HA 0.484 5.039 4.556 -0.002 0.000 0.322 352 H C -0.401 174.376 175.328 -0.918 0.000 1.078 352 H CA -0.353 55.332 56.048 -0.605 0.000 1.260 352 H CB 1.916 31.466 29.762 -0.354 0.000 1.425 352 H HN 0.672 nan 8.280 nan 0.000 0.471 353 S N 1.686 116.816 115.700 -0.950 0.000 2.757 353 S HA 0.620 5.088 4.470 -0.002 0.000 0.285 353 S C -1.216 172.716 174.600 -1.113 0.000 1.196 353 S CA -0.400 57.214 58.200 -0.977 0.000 0.856 353 S CB 1.484 64.109 63.200 -0.957 0.000 1.212 353 S HN 0.774 nan 8.310 nan 0.000 0.516 354 S N 0.165 115.445 115.700 -0.700 0.000 2.547 354 S HA 0.491 4.960 4.470 -0.002 0.000 0.270 354 S C 0.483 175.127 174.600 0.073 0.000 1.150 354 S CA -0.825 57.192 58.200 -0.304 0.000 0.850 354 S CB 0.605 63.727 63.200 -0.130 0.000 1.118 354 S HN 0.598 nan 8.310 nan 0.000 0.461 355 L N 1.452 122.836 121.223 0.267 0.000 2.127 355 L HA 0.021 4.359 4.340 -0.002 0.000 0.211 355 L C 2.711 179.743 176.870 0.270 0.000 1.089 355 L CA 1.795 56.738 54.840 0.172 0.000 0.757 355 L CB -1.042 40.917 42.059 -0.167 0.000 0.899 355 L HN 1.016 nan 8.230 nan 0.000 0.434 356 G N -0.711 108.201 108.800 0.187 0.000 2.442 356 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.219 356 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.219 356 G C 1.477 176.464 174.900 0.146 0.000 1.141 356 G CA 0.331 45.533 45.100 0.170 0.000 0.763 356 G HN 0.421 nan 8.290 nan 0.000 0.554 357 Q N -0.548 119.312 119.800 0.100 0.000 2.436 357 Q HA 0.207 4.546 4.340 -0.002 0.000 0.209 357 Q C 1.544 177.622 176.000 0.131 0.000 0.965 357 Q CA 0.226 56.076 55.803 0.079 0.000 0.910 357 Q CB 0.041 28.768 28.738 -0.019 0.000 0.980 357 Q HN 0.424 nan 8.270 nan 0.000 0.491 358 L N 0.603 121.953 121.223 0.212 0.000 2.848 358 L HA 0.169 4.508 4.340 -0.002 0.000 0.240 358 L C 0.186 177.197 176.870 0.234 0.000 1.232 358 L CA -0.282 54.726 54.840 0.281 0.000 1.031 358 L CB -0.087 42.216 42.059 0.407 0.000 1.338 358 L HN 0.272 nan 8.230 nan 0.000 0.509 359 N N 0.548 119.347 118.700 0.165 0.000 2.747 359 N HA -0.208 4.530 4.740 -0.002 0.000 0.249 359 N C -0.499 174.970 175.510 -0.069 0.000 1.107 359 N CA 0.484 53.556 53.050 0.037 0.000 0.707 359 N CB -0.738 37.731 38.487 -0.032 0.000 1.054 359 N HN 0.196 nan 8.380 nan 0.000 0.555 360 F N 0.842 120.823 119.950 0.052 0.000 2.411 360 F HA 0.295 4.821 4.527 -0.002 0.000 0.350 360 F C 1.405 177.263 175.800 0.097 0.000 1.114 360 F CA -0.024 58.011 58.000 0.059 0.000 1.135 360 F CB 1.289 40.288 39.000 -0.002 0.000 1.120 360 F HN -0.087 nan 8.300 nan 0.000 0.495 361 T N 0.132 114.831 114.554 0.241 0.000 2.926 361 T HA 0.907 5.256 4.350 -0.002 0.000 0.289 361 T C 0.053 174.866 174.700 0.188 0.000 1.054 361 T CA -0.464 61.742 62.100 0.176 0.000 1.015 361 T CB 1.550 70.477 68.868 0.098 0.000 1.167 361 T HN 1.201 nan 8.240 nan 0.000 0.526 362 G N 0.597 109.476 108.800 0.131 0.000 2.710 362 G HA2 0.003 3.962 3.960 -0.002 0.000 0.668 362 G HA3 0.003 3.962 3.960 -0.002 0.000 0.668 362 G C 0.278 175.237 174.900 0.097 0.000 1.320 362 G CA -0.019 45.142 45.100 0.101 0.000 0.860 362 G HN 1.904 nan 8.290 nan 0.000 0.538 363 S N -1.329 114.404 115.700 0.055 0.000 2.583 363 S HA 0.471 4.940 4.470 -0.002 0.000 0.239 363 S C 0.674 175.269 174.600 -0.008 0.000 0.966 363 S CA 0.482 58.703 58.200 0.034 0.000 0.973 363 S CB 0.476 63.688 63.200 0.019 0.000 0.794 363 S HN 1.410 nan 8.310 nan 0.000 0.463 364 V N 2.698 122.593 119.914 -0.031 0.000 2.529 364 V HA 0.206 4.324 4.120 -0.002 0.000 0.292 364 V C 0.331 176.243 176.094 -0.303 0.000 1.028 364 V CA -0.072 62.095 62.300 -0.222 0.000 1.074 364 V CB 0.054 31.659 31.823 -0.363 0.000 0.958 364 V HN 0.523 nan 8.190 nan 0.000 0.481 365 I N 5.735 126.123 120.570 -0.303 0.000 2.365 365 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 365 I C -0.497 175.398 176.117 -0.370 0.000 1.004 365 I CA -0.219 60.953 61.300 -0.214 0.000 1.311 365 I CB 0.736 38.671 38.000 -0.109 0.000 1.401 365 I HN 0.486 nan 8.210 nan 0.000 0.491 366 Y N 3.795 124.013 120.300 -0.135 0.000 2.528 366 Y HA 0.553 5.101 4.550 -0.002 0.000 0.335 366 Y C 0.038 175.726 175.900 -0.353 0.000 1.093 366 Y CA -0.744 57.209 58.100 -0.245 0.000 1.134 366 Y CB 1.574 39.868 38.460 -0.276 0.000 1.253 366 Y HN 0.478 nan 8.280 nan 0.000 0.478 367 E N 0.772 120.715 120.200 -0.429 0.000 2.288 367 E HA 0.822 5.170 4.350 -0.002 0.000 0.268 367 E C -1.727 174.299 176.600 -0.956 0.000 0.885 367 E CA -0.994 55.019 56.400 -0.645 0.000 0.767 367 E CB 1.688 31.019 29.700 -0.616 0.000 1.220 367 E HN 0.722 nan 8.360 nan 0.000 0.427 368 A N 3.348 125.720 122.820 -0.746 0.000 2.386 368 A HA 0.439 4.758 4.320 -0.002 0.000 0.311 368 A C -1.215 176.108 177.584 -0.436 0.000 1.068 368 A CA -0.628 50.990 52.037 -0.699 0.000 0.743 368 A CB 1.731 20.025 19.000 -1.177 0.000 1.258 368 A HN 0.595 nan 8.150 nan 0.000 0.429 369 Q N 1.509 121.255 119.800 -0.090 0.000 2.322 369 Q HA 0.225 4.563 4.340 -0.002 0.000 0.265 369 Q C -1.135 174.876 176.000 0.019 0.000 0.985 369 Q CA -0.647 55.163 55.803 0.012 0.000 0.849 369 Q CB 1.237 30.102 28.738 0.212 0.000 1.274 369 Q HN 0.791 nan 8.270 nan 0.000 0.449 370 D N 3.620 124.017 120.400 -0.006 0.000 2.382 370 D HA -0.017 4.622 4.640 -0.002 0.000 0.259 370 D C 0.768 177.160 176.300 0.154 0.000 1.224 370 D CA 0.145 54.260 54.000 0.190 0.000 0.894 370 D CB 1.432 42.356 40.800 0.206 0.000 1.127 370 D HN 0.458 nan 8.370 nan 0.000 0.487 371 V N 5.010 125.009 119.914 0.142 0.000 2.515 371 V HA -0.248 3.871 4.120 -0.002 0.000 0.250 371 V C 1.466 177.491 176.094 -0.115 0.000 1.058 371 V CA 1.322 63.599 62.300 -0.039 0.000 1.064 371 V CB -0.694 31.038 31.823 -0.152 0.000 0.675 371 V HN 0.607 nan 8.190 nan 0.000 0.461 372 Y N 0.556 120.924 120.300 0.113 0.000 2.301 372 Y HA -0.047 4.502 4.550 -0.002 0.000 0.295 372 Y C 2.786 178.725 175.900 0.065 0.000 1.119 372 Y CA 1.143 59.290 58.100 0.080 0.000 1.162 372 Y CB -0.426 38.082 38.460 0.080 0.000 1.046 372 Y HN 0.365 nan 8.280 nan 0.000 0.538 373 S N -1.667 114.169 115.700 0.227 0.000 2.486 373 S HA 0.249 4.718 4.470 -0.002 0.000 0.220 373 S C 1.958 176.614 174.600 0.093 0.000 1.011 373 S CA 0.628 58.913 58.200 0.143 0.000 0.921 373 S CB -0.071 63.207 63.200 0.131 0.000 0.785 373 S HN 0.572 nan 8.310 nan 0.000 0.517 374 G N 1.170 110.021 108.800 0.085 0.000 2.179 374 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.260 374 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.260 374 G C -0.431 174.490 174.900 0.035 0.000 0.977 374 G CA 0.162 45.293 45.100 0.050 0.000 0.641 374 G HN 0.567 nan 8.290 nan 0.000 0.533 375 D N 0.228 120.650 120.400 0.036 0.000 2.399 375 D HA 0.460 5.098 4.640 -0.002 0.000 0.241 375 D C 0.818 177.090 176.300 -0.046 0.000 1.133 375 D CA 0.318 54.321 54.000 0.004 0.000 0.890 375 D CB 0.906 41.715 40.800 0.016 0.000 1.201 375 D HN 0.336 nan 8.370 nan 0.000 0.432 376 I N 2.072 122.605 120.570 -0.061 0.000 2.354 376 I HA 0.254 4.423 4.170 -0.002 0.000 0.292 376 I C -0.273 175.742 176.117 -0.171 0.000 0.989 376 I CA -0.711 60.525 61.300 -0.106 0.000 1.188 376 I CB 1.217 39.194 38.000 -0.037 0.000 1.342 376 I HN 0.084 nan 8.210 nan 0.000 0.457 377 I N 6.006 126.390 120.570 -0.310 0.000 2.354 377 I HA 0.261 4.430 4.170 -0.002 0.000 0.286 377 I C 0.280 176.210 176.117 -0.311 0.000 1.007 377 I CA 0.088 61.186 61.300 -0.337 0.000 1.167 377 I CB 1.361 39.021 38.000 -0.565 0.000 1.320 377 I HN 0.555 nan 8.210 nan 0.000 0.458 378 S N 3.591 119.177 115.700 -0.189 0.000 2.638 378 S HA 0.812 5.280 4.470 -0.002 0.000 0.298 378 S C 0.737 175.271 174.600 -0.111 0.000 1.111 378 S CA -0.089 58.020 58.200 -0.153 0.000 1.027 378 S CB 1.672 64.816 63.200 -0.094 0.000 1.064 378 S HN 1.343 nan 8.310 nan 0.000 0.525 379 G N 0.601 109.346 108.800 -0.092 0.000 2.225 379 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.264 379 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.264 379 G C -0.289 174.598 174.900 -0.023 0.000 1.060 379 G CA 0.068 45.139 45.100 -0.049 0.000 0.833 379 G HN 0.842 nan 8.290 nan 0.000 0.498 380 L N 0.698 121.902 121.223 -0.033 0.000 2.295 380 L HA 0.421 4.760 4.340 -0.002 0.000 0.288 380 L C 1.275 178.212 176.870 0.111 0.000 1.079 380 L CA -0.493 54.366 54.840 0.033 0.000 0.830 380 L CB 0.353 42.393 42.059 -0.031 0.000 1.200 380 L HN 0.240 nan 8.230 nan 0.000 0.438 381 R N 1.323 121.888 120.500 0.107 0.000 2.607 381 R HA 0.212 4.551 4.340 -0.002 0.000 0.261 381 R C 0.348 176.741 176.300 0.154 0.000 1.051 381 R CA -1.022 55.154 56.100 0.128 0.000 1.110 381 R CB 1.023 31.369 30.300 0.077 0.000 1.158 381 R HN 0.402 nan 8.270 nan 0.000 0.543 382 D N 1.575 122.076 120.400 0.168 0.000 2.149 382 D HA -0.154 4.484 4.640 -0.002 0.000 0.198 382 D C 1.108 177.478 176.300 0.115 0.000 0.990 382 D CA 1.661 55.758 54.000 0.161 0.000 0.839 382 D CB 0.159 41.066 40.800 0.177 0.000 0.948 382 D HN 0.515 nan 8.370 nan 0.000 0.460 383 E N -0.172 120.081 120.200 0.089 0.000 2.371 383 E HA 0.016 4.365 4.350 -0.002 0.000 0.194 383 E C 0.418 177.046 176.600 0.046 0.000 1.012 383 E CA 0.254 56.687 56.400 0.055 0.000 0.860 383 E CB -0.246 29.479 29.700 0.042 0.000 0.811 383 E HN 0.033 nan 8.360 nan 0.000 0.502 384 T N 2.676 117.278 114.554 0.079 0.000 2.829 384 T HA 0.067 4.416 4.350 -0.002 0.000 0.293 384 T C 0.111 174.864 174.700 0.088 0.000 0.970 384 T CA -0.398 61.756 62.100 0.090 0.000 1.168 384 T CB 0.065 69.007 68.868 0.125 0.000 0.911 384 T HN 0.045 nan 8.240 nan 0.000 0.535 385 N N 3.392 122.107 118.700 0.024 0.000 2.497 385 N HA 0.377 5.116 4.740 -0.002 0.000 0.271 385 N C -0.414 175.128 175.510 0.053 0.000 1.142 385 N CA -0.182 52.832 53.050 -0.060 0.000 0.965 385 N CB 0.433 38.876 38.487 -0.074 0.000 1.077 385 N HN 0.618 nan 8.380 nan 0.000 0.462 386 F N -1.413 118.543 119.950 0.010 0.000 2.620 386 F HA 0.691 5.217 4.527 -0.002 0.000 0.320 386 F C -0.355 175.419 175.800 -0.044 0.000 1.069 386 F CA -0.973 57.046 58.000 0.032 0.000 0.953 386 F CB 1.091 40.177 39.000 0.143 0.000 1.322 386 F HN 0.031 nan 8.300 nan 0.000 0.479 387 T N 2.244 116.957 114.554 0.266 0.000 2.861 387 T HA 0.638 4.987 4.350 -0.002 0.000 0.287 387 T C -0.922 173.820 174.700 0.070 0.000 1.003 387 T CA -0.663 61.450 62.100 0.023 0.000 0.977 387 T CB 1.554 70.398 68.868 -0.040 0.000 0.996 387 T HN 0.909 nan 8.240 nan 0.000 0.448 388 V N 0.917 120.788 119.914 -0.072 0.000 2.604 388 V HA 0.719 4.837 4.120 -0.002 0.000 0.305 388 V C -0.614 175.443 176.094 -0.061 0.000 1.043 388 V CA -1.159 61.088 62.300 -0.088 0.000 0.888 388 V CB 1.397 33.005 31.823 -0.359 0.000 0.995 388 V HN 0.873 nan 8.190 nan 0.000 0.429 389 I N 5.273 125.836 120.570 -0.010 0.000 2.304 389 I HA 0.484 4.652 4.170 -0.002 0.000 0.291 389 I C -0.484 175.664 176.117 0.053 0.000 1.018 389 I CA -0.160 61.145 61.300 0.008 0.000 1.260 389 I CB 1.038 39.042 38.000 0.007 0.000 1.390 389 I HN 0.533 nan 8.210 nan 0.000 0.475 390 I N 6.051 126.672 120.570 0.086 0.000 2.406 390 I HA 0.343 4.512 4.170 -0.002 0.000 0.290 390 I C -0.220 175.952 176.117 0.091 0.000 0.999 390 I CA -0.791 60.571 61.300 0.104 0.000 1.124 390 I CB 1.143 39.217 38.000 0.123 0.000 1.289 390 I HN 0.476 nan 8.210 nan 0.000 0.441 391 N N 6.569 125.306 118.700 0.062 0.000 2.513 391 N HA 0.323 5.062 4.740 -0.002 0.000 0.274 391 N C -2.514 173.006 175.510 0.016 0.000 1.189 391 N CA -1.713 51.356 53.050 0.032 0.000 0.975 391 N CB 0.343 38.831 38.487 0.002 0.000 1.157 391 N HN 0.237 nan 8.380 nan 0.000 0.465 392 P HA -0.031 nan 4.420 nan 0.000 0.264 392 P C 0.099 177.366 177.300 -0.056 0.000 1.183 392 P CA 0.445 63.530 63.100 -0.025 0.000 0.763 392 P CB 0.250 31.938 31.700 -0.021 0.000 0.807 393 S N 0.140 115.821 115.700 -0.032 0.000 3.533 393 S HA -0.147 4.322 4.470 -0.002 0.000 0.347 393 S C 0.495 175.098 174.600 0.004 0.000 1.101 393 S CA 0.646 58.843 58.200 -0.006 0.000 1.009 393 S CB -2.440 60.543 63.200 -0.362 0.000 0.916 393 S HN 0.880 nan 8.310 nan 0.000 0.496 394 G N -0.772 108.108 108.800 0.133 0.000 2.818 394 G HA2 0.830 4.789 3.960 -0.002 0.000 0.286 394 G HA3 0.830 4.789 3.960 -0.002 0.000 0.286 394 G C -0.490 174.601 174.900 0.318 0.000 1.364 394 G CA -0.311 44.878 45.100 0.149 0.000 0.938 394 G HN 1.623 nan 8.290 nan 0.000 0.490 395 V N -2.876 117.181 119.914 0.238 0.000 3.040 395 V HA 0.880 4.999 4.120 -0.002 0.000 0.312 395 V C -0.835 175.417 176.094 0.263 0.000 1.115 395 V CA -1.052 61.424 62.300 0.294 0.000 0.998 395 V CB 1.625 33.606 31.823 0.264 0.000 1.042 395 V HN 0.637 nan 8.190 nan 0.000 0.433 396 V N 3.961 124.059 119.914 0.308 0.000 2.495 396 V HA 0.583 4.702 4.120 -0.002 0.000 0.298 396 V C -0.187 176.128 176.094 0.368 0.000 1.031 396 V CA -0.340 62.156 62.300 0.328 0.000 0.871 396 V CB 1.602 33.562 31.823 0.229 0.000 0.988 396 V HN 1.015 nan 8.190 nan 0.000 0.432 397 M N 4.707 124.527 119.600 0.366 0.000 2.321 397 M HA 0.548 5.027 4.480 -0.002 0.000 0.315 397 M C -2.116 174.472 176.300 0.481 0.000 1.052 397 M CA -0.383 55.091 55.300 0.290 0.000 0.936 397 M CB 1.832 34.523 32.600 0.150 0.000 1.639 397 M HN 0.635 nan 8.290 nan 0.000 0.433 398 W N 3.655 125.046 121.300 0.152 0.000 2.632 398 W HA 0.350 5.008 4.660 -0.002 0.000 0.328 398 W C -1.224 175.383 176.519 0.147 0.000 1.044 398 W CA -0.946 56.479 57.345 0.132 0.000 1.225 398 W CB 0.837 30.363 29.460 0.110 0.000 1.396 398 W HN 0.467 nan 8.180 nan 0.000 0.499 399 Y N 4.819 125.257 120.300 0.229 0.000 2.385 399 Y HA 0.553 5.102 4.550 -0.002 0.000 0.341 399 Y C -1.220 174.808 175.900 0.214 0.000 0.965 399 Y CA -1.024 57.193 58.100 0.196 0.000 1.180 399 Y CB 0.410 38.964 38.460 0.156 0.000 1.139 399 Y HN 0.264 nan 8.280 nan 0.000 0.502 400 L N 9.050 130.158 121.223 -0.192 0.000 2.307 400 L HA 0.591 4.929 4.340 -0.002 0.000 0.284 400 L C -1.670 175.074 176.870 -0.210 0.000 1.023 400 L CA -0.680 54.008 54.840 -0.253 0.000 0.810 400 L CB 0.779 42.729 42.059 -0.181 0.000 1.231 400 L HN 0.615 nan 8.230 nan 0.000 0.423 401 Y N 2.397 122.606 120.300 -0.151 0.000 2.544 401 Y HA 0.770 5.319 4.550 -0.002 0.000 0.342 401 Y C -2.918 173.022 175.900 0.066 0.000 1.062 401 Y CA -3.064 55.002 58.100 -0.057 0.000 1.023 401 Y CB 0.635 38.975 38.460 -0.200 0.000 1.308 401 Y HN 0.403 nan 8.280 nan 0.000 0.457 402 P HA 0.293 nan 4.420 nan 0.000 0.271 402 P C -0.632 176.671 177.300 0.005 0.000 1.216 402 P CA -0.022 62.983 63.100 -0.159 0.000 0.776 402 P CB 0.766 32.359 31.700 -0.177 0.000 0.881 403 I N 0.580 121.110 120.570 -0.068 0.000 2.441 403 I HA 0.712 4.881 4.170 -0.002 0.000 0.295 403 I C 0.034 176.133 176.117 -0.030 0.000 0.994 403 I CA -0.922 60.383 61.300 0.009 0.000 1.144 403 I CB 1.908 39.915 38.000 0.012 0.000 1.314 403 I HN 0.188 nan 8.210 nan 0.000 0.445 404 K N 0.000 120.398 120.400 -0.004 0.000 2.780 404 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 404 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 404 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543