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 3kw3_1_B DATA FIRST_RESID 14 DATA SEQUENCE PATAIATIDV RAIVANYRTL AQHVAPTECS AVVXANAYGL GAHKIAPALY DATA SEQUENCE QAGCRTFFVA QIEEALQLKA VLPENVMIAL LNGFPHKAEE FVAQSGIIPL DATA SEQUENCE LNSWSTIEDW QTLCQKKNKK FPAIIQVDTN MSRLGLDKKE LQKLIKNPTI DATA SEQUENCE FEKAEIKYIL SHLANGEDAS HSSNNKQLAA FKRVLAQLPT CKVSFANSGG DATA SEQUENCE IFLGSDFYFD LVRPGIALYG VDPHGKHPTP LKAVVKVEAQ VLQSRFIDAG DATA SEQUENCE IPVGYRESFM TRRPSTLATI SIGYADGWPR ILSNKGTVYF NGHKLPIVGH DATA SEQUENCE ISMDSIIVDA TDLDKKPQRG DWVELIGPHQ PLEKVSTDTN TIPHEILTSL DATA SEQUENCE GKRYKRIYI 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.363 177.300 0.105 0.000 1.155 14 P CA 0.000 63.149 63.100 0.081 0.000 0.800 14 P CB 0.000 31.737 31.700 0.062 0.000 0.726 15 A N 1.193 124.103 122.820 0.150 0.000 2.425 15 A HA 0.503 4.821 4.320 -0.004 0.000 0.249 15 A C 1.243 178.991 177.584 0.272 0.000 1.084 15 A CA 0.769 52.921 52.037 0.192 0.000 0.781 15 A CB 0.414 19.531 19.000 0.196 0.000 1.019 15 A HN 0.632 nan 8.150 nan 0.000 0.490 16 T N -1.567 113.093 114.554 0.176 0.000 3.054 16 T HA 0.566 4.914 4.350 -0.004 0.000 0.255 16 T C 0.214 174.987 174.700 0.122 0.000 1.035 16 T CA 0.585 62.706 62.100 0.035 0.000 0.941 16 T CB -0.105 68.720 68.868 -0.072 0.000 1.026 16 T HN 1.813 nan 8.240 nan 0.000 0.533 17 A N 0.883 123.904 122.820 0.335 0.000 2.513 17 A HA 0.729 5.047 4.320 -0.004 0.000 0.296 17 A C -1.438 176.368 177.584 0.370 0.000 1.052 17 A CA -0.852 51.436 52.037 0.418 0.000 0.714 17 A CB 1.084 20.302 19.000 0.364 0.000 1.279 17 A HN 0.432 nan 8.150 nan 0.000 0.397 18 I N 1.668 122.367 120.570 0.215 0.000 2.499 18 I HA 0.577 4.745 4.170 -0.004 0.000 0.288 18 I C 0.305 176.291 176.117 -0.217 0.000 1.048 18 I CA -0.631 60.666 61.300 -0.006 0.000 1.062 18 I CB 2.237 40.159 38.000 -0.130 0.000 1.238 18 I HN 0.792 nan 8.210 nan 0.000 0.426 19 A N 4.259 126.904 122.820 -0.290 0.000 2.253 19 A HA 0.654 4.972 4.320 -0.004 0.000 0.316 19 A C -0.152 177.275 177.584 -0.262 0.000 1.327 19 A CA -0.330 51.493 52.037 -0.357 0.000 0.917 19 A CB 0.256 19.015 19.000 -0.403 0.000 1.162 19 A HN 0.632 nan 8.150 nan 0.000 0.535 20 T N 3.937 118.359 114.554 -0.221 0.000 2.738 20 T HA 0.452 4.800 4.350 -0.004 0.000 0.298 20 T C -0.096 174.505 174.700 -0.165 0.000 0.962 20 T CA 0.269 62.251 62.100 -0.196 0.000 0.972 20 T CB -0.046 68.728 68.868 -0.156 0.000 0.928 20 T HN 0.458 nan 8.240 nan 0.000 0.474 21 I N 3.209 123.658 120.570 -0.202 0.000 2.330 21 I HA 0.217 4.385 4.170 -0.004 0.000 0.289 21 I C 0.105 176.219 176.117 -0.004 0.000 1.001 21 I CA -0.686 60.551 61.300 -0.106 0.000 1.193 21 I CB 1.220 39.131 38.000 -0.149 0.000 1.345 21 I HN 0.465 nan 8.210 nan 0.000 0.461 22 D N 6.784 127.197 120.400 0.023 0.000 2.494 22 D HA 0.131 4.769 4.640 -0.004 0.000 0.217 22 D C 1.027 177.373 176.300 0.075 0.000 1.153 22 D CA -0.168 53.855 54.000 0.039 0.000 0.954 22 D CB 1.144 41.952 40.800 0.014 0.000 1.034 22 D HN 0.268 nan 8.370 nan 0.000 0.518 23 V N 4.448 124.426 119.914 0.106 0.000 2.392 23 V HA -0.240 3.878 4.120 -0.004 0.000 0.249 23 V C 2.521 178.657 176.094 0.068 0.000 1.059 23 V CA 1.489 63.851 62.300 0.103 0.000 1.051 23 V CB -0.405 31.478 31.823 0.101 0.000 0.658 23 V HN 0.492 nan 8.190 nan 0.000 0.455 24 R N 0.297 120.829 120.500 0.054 0.000 2.105 24 R HA -0.138 4.199 4.340 -0.004 0.000 0.239 24 R C 2.435 178.757 176.300 0.037 0.000 1.135 24 R CA 1.518 57.642 56.100 0.040 0.000 0.967 24 R CB -0.576 29.741 30.300 0.029 0.000 0.861 24 R HN 0.553 nan 8.270 nan 0.000 0.442 25 A N 1.041 123.882 122.820 0.035 0.000 1.930 25 A HA -0.100 4.218 4.320 -0.004 0.000 0.217 25 A C 2.117 179.722 177.584 0.035 0.000 1.175 25 A CA 1.024 53.078 52.037 0.028 0.000 0.627 25 A CB -0.357 18.656 19.000 0.022 0.000 0.815 25 A HN 0.166 nan 8.150 nan 0.000 0.443 26 I N -0.576 120.027 120.570 0.055 0.000 2.226 26 I HA -0.207 3.961 4.170 -0.004 0.000 0.245 26 I C 2.319 178.467 176.117 0.051 0.000 1.100 26 I CA 1.041 62.372 61.300 0.051 0.000 1.374 26 I CB -0.294 37.769 38.000 0.105 0.000 1.057 26 I HN 0.140 nan 8.210 nan 0.000 0.413 27 V N 1.003 120.955 119.914 0.063 0.000 2.407 27 V HA -0.304 3.814 4.120 -0.004 0.000 0.248 27 V C 2.672 178.826 176.094 0.099 0.000 1.055 27 V CA 2.014 64.366 62.300 0.086 0.000 1.049 27 V CB -0.905 30.955 31.823 0.063 0.000 0.662 27 V HN 0.504 nan 8.190 nan 0.000 0.455 28 A N 0.271 123.125 122.820 0.056 0.000 1.898 28 A HA -0.197 4.121 4.320 -0.004 0.000 0.216 28 A C 2.058 179.653 177.584 0.020 0.000 1.181 28 A CA 1.857 53.914 52.037 0.034 0.000 0.620 28 A CB -0.597 18.414 19.000 0.018 0.000 0.819 28 A HN 0.592 nan 8.150 nan 0.000 0.442 29 N N -1.145 117.565 118.700 0.017 0.000 2.084 29 N HA -0.182 4.555 4.740 -0.004 0.000 0.190 29 N C 1.582 177.083 175.510 -0.016 0.000 1.030 29 N CA 1.735 54.779 53.050 -0.011 0.000 0.849 29 N CB -0.745 37.720 38.487 -0.037 0.000 1.012 29 N HN 0.654 nan 8.380 nan 0.000 0.423 30 Y N 2.345 122.587 120.300 -0.097 0.000 2.128 30 Y HA -0.162 4.386 4.550 -0.003 0.000 0.284 30 Y C 2.294 178.145 175.900 -0.081 0.000 1.154 30 Y CA 1.679 59.716 58.100 -0.106 0.000 1.149 30 Y CB -0.056 38.343 38.460 -0.102 0.000 0.976 30 Y HN -0.066 nan 8.280 nan 0.000 0.505 31 R N -0.521 119.929 120.500 -0.083 0.000 2.105 31 R HA -0.141 4.197 4.340 -0.004 0.000 0.239 31 R C 2.146 178.337 176.300 -0.181 0.000 1.135 31 R CA 1.786 57.792 56.100 -0.156 0.000 0.967 31 R CB -1.189 29.101 30.300 -0.017 0.000 0.861 31 R HN 0.378 nan 8.270 nan 0.000 0.442 32 T N 2.077 116.563 114.554 -0.113 0.000 2.652 32 T HA -0.100 4.247 4.350 -0.004 0.000 0.267 32 T C 2.064 176.695 174.700 -0.116 0.000 1.039 32 T CA 1.233 63.289 62.100 -0.073 0.000 1.153 32 T CB -0.213 68.640 68.868 -0.024 0.000 0.863 32 T HN 0.136 nan 8.240 nan 0.000 0.428 33 L N 0.738 121.837 121.223 -0.207 0.000 2.056 33 L HA -0.035 4.303 4.340 -0.004 0.000 0.207 33 L C 3.025 179.693 176.870 -0.336 0.000 1.078 33 L CA 1.167 55.835 54.840 -0.287 0.000 0.749 33 L CB -0.684 41.188 42.059 -0.312 0.000 0.901 33 L HN 0.218 nan 8.230 nan 0.000 0.433 34 A N -0.441 122.084 122.820 -0.491 0.000 1.902 34 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 34 A C 2.256 179.691 177.584 -0.249 0.000 1.181 34 A CA 1.749 53.510 52.037 -0.460 0.000 0.623 34 A CB -0.480 18.116 19.000 -0.673 0.000 0.818 34 A HN 0.424 nan 8.150 nan 0.000 0.443 35 Q N -1.766 117.921 119.800 -0.187 0.000 2.079 35 Q HA -0.178 4.159 4.340 -0.004 0.000 0.200 35 Q C 1.990 177.951 176.000 -0.064 0.000 0.974 35 Q CA 1.694 57.437 55.803 -0.099 0.000 0.840 35 Q CB -0.296 28.403 28.738 -0.064 0.000 0.898 35 Q HN 0.904 nan 8.270 nan 0.000 0.430 36 H N -0.619 118.358 119.070 -0.155 0.000 2.390 36 H HA -0.136 4.418 4.556 -0.003 0.000 0.298 36 H C 1.644 176.871 175.328 -0.167 0.000 1.106 36 H CA 1.916 57.881 56.048 -0.139 0.000 1.297 36 H CB 0.229 29.873 29.762 -0.196 0.000 1.375 36 H HN 0.217 nan 8.280 nan 0.000 0.509 37 V N -2.475 117.314 119.914 -0.208 0.000 3.471 37 V HA 0.442 4.560 4.120 -0.004 0.000 0.258 37 V C 1.313 177.340 176.094 -0.111 0.000 1.192 37 V CA 0.183 62.281 62.300 -0.336 0.000 1.116 37 V CB -0.872 30.602 31.823 -0.580 0.000 0.792 37 V HN 0.508 nan 8.190 nan 0.000 0.459 38 A N 3.094 125.859 122.820 -0.092 0.000 2.616 38 A HA 0.234 4.552 4.320 -0.004 0.000 0.234 38 A C -0.422 177.166 177.584 0.006 0.000 1.024 38 A CA 0.516 52.528 52.037 -0.041 0.000 0.758 38 A CB -0.579 18.392 19.000 -0.049 0.000 0.939 38 A HN 0.615 nan 8.150 nan 0.000 0.510 39 P HA 0.097 nan 4.420 nan 0.000 0.258 39 P C 0.027 177.352 177.300 0.042 0.000 1.416 39 P CA 0.003 63.116 63.100 0.021 0.000 0.927 39 P CB -0.157 31.558 31.700 0.025 0.000 1.444 40 T N 1.056 115.643 114.554 0.055 0.000 2.930 40 T HA 0.031 4.378 4.350 -0.004 0.000 0.306 40 T C 0.223 174.935 174.700 0.021 0.000 1.045 40 T CA 0.136 62.279 62.100 0.072 0.000 1.134 40 T CB 0.945 69.870 68.868 0.095 0.000 0.961 40 T HN 0.195 nan 8.240 nan 0.000 0.545 41 E N 0.910 121.146 120.200 0.060 0.000 2.338 41 E HA 0.198 4.546 4.350 -0.004 0.000 0.272 41 E C -0.750 175.848 176.600 -0.003 0.000 1.029 41 E CA -0.568 55.855 56.400 0.039 0.000 0.872 41 E CB 0.530 30.287 29.700 0.095 0.000 1.015 41 E HN 0.632 nan 8.360 nan 0.000 0.417 42 C N 5.096 124.376 119.300 -0.032 0.000 2.255 42 C HA 0.417 4.875 4.460 -0.004 0.000 0.326 42 C C 0.625 175.675 174.990 0.100 0.000 1.258 42 C CA -0.403 58.591 59.018 -0.039 0.000 1.676 42 C CB -0.919 26.680 27.740 -0.235 0.000 2.314 42 C HN 0.763 nan 8.230 nan 0.000 0.509 43 S N 4.998 120.738 115.700 0.066 0.000 2.652 43 S HA 0.829 5.297 4.470 -0.004 0.000 0.267 43 S C -0.219 174.385 174.600 0.007 0.000 1.201 43 S CA -0.193 58.015 58.200 0.013 0.000 0.996 43 S CB 1.246 64.550 63.200 0.173 0.000 1.054 43 S HN 1.488 nan 8.310 nan 0.000 0.561 44 A N 0.299 123.030 122.820 -0.148 0.000 2.374 44 A HA 0.652 4.970 4.320 -0.004 0.000 0.305 44 A C -0.955 176.705 177.584 0.126 0.000 1.053 44 A CA -0.789 51.201 52.037 -0.079 0.000 0.726 44 A CB 1.432 20.288 19.000 -0.240 0.000 1.229 44 A HN 0.833 nan 8.150 nan 0.000 0.431 45 V N 3.777 123.771 119.914 0.133 0.000 2.348 45 V HA 0.505 4.623 4.120 -0.004 0.000 0.270 45 V C 0.358 176.604 176.094 0.253 0.000 1.037 45 V CA -0.110 62.334 62.300 0.241 0.000 0.872 45 V CB 0.456 32.382 31.823 0.172 0.000 1.002 45 V HN 0.973 nan 8.190 nan 0.000 0.464 49 N N 0.421 119.194 118.700 0.122 0.000 2.740 49 N HA -0.088 4.650 4.740 -0.004 0.000 0.248 49 N C 0.385 175.970 175.510 0.126 0.000 1.062 49 N CA 1.906 55.029 53.050 0.120 0.000 0.704 49 N CB -1.493 37.054 38.487 0.101 0.000 0.968 49 N HN 2.330 nan 8.380 nan 0.000 0.547 50 A N 0.151 123.070 122.820 0.164 0.000 2.667 50 A HA -0.194 4.124 4.320 -0.004 0.000 0.298 50 A C 0.632 178.154 177.584 -0.103 0.000 1.483 50 A CA 1.176 53.274 52.037 0.102 0.000 0.738 50 A CB -2.365 16.689 19.000 0.090 0.000 1.067 50 A HN 1.314 nan 8.150 nan 0.000 0.451 51 Y N -2.830 117.357 120.300 -0.187 0.000 3.491 51 Y HA -0.146 4.402 4.550 -0.004 0.000 0.215 51 Y C 2.026 177.817 175.900 -0.182 0.000 1.219 51 Y CA 2.048 60.019 58.100 -0.214 0.000 1.485 51 Y CB -1.770 36.454 38.460 -0.395 0.000 1.450 51 Y HN 2.433 nan 8.280 nan 0.000 0.603 52 G N -1.580 107.247 108.800 0.045 0.000 2.176 52 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.253 52 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.253 52 G C 0.886 175.822 174.900 0.061 0.000 0.979 52 G CA 0.292 45.424 45.100 0.054 0.000 0.641 52 G HN 0.521 nan 8.290 nan 0.000 0.530 53 L N 0.338 121.564 121.223 0.006 0.000 2.477 53 L HA 0.491 4.829 4.340 -0.004 0.000 0.220 53 L C 1.537 178.509 176.870 0.169 0.000 1.106 53 L CA 0.831 55.695 54.840 0.040 0.000 0.851 53 L CB 0.246 42.260 42.059 -0.075 0.000 0.994 53 L HN 1.105 nan 8.230 nan 0.000 0.462 54 G N -0.101 108.802 108.800 0.172 0.000 2.499 54 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.474 54 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.474 54 G C 0.522 175.509 174.900 0.145 0.000 1.044 54 G CA -0.230 45.025 45.100 0.259 0.000 1.316 54 G HN 0.126 nan 8.290 nan 0.000 0.617 55 A N 2.200 125.132 122.820 0.185 0.000 1.972 55 A HA -0.044 4.274 4.320 -0.004 0.000 0.219 55 A C 2.136 179.759 177.584 0.065 0.000 1.169 55 A CA 2.325 54.433 52.037 0.118 0.000 0.635 55 A CB -0.623 18.447 19.000 0.118 0.000 0.810 55 A HN 1.649 nan 8.150 nan 0.000 0.446 56 H N -0.845 118.198 119.070 -0.044 0.000 2.489 56 H HA 0.010 4.564 4.556 -0.004 0.000 0.293 56 H C 1.185 176.434 175.328 -0.132 0.000 1.066 56 H CA 1.563 57.559 56.048 -0.086 0.000 1.305 56 H CB -0.183 29.532 29.762 -0.077 0.000 1.386 56 H HN 0.369 nan 8.280 nan 0.000 0.551 57 K N 0.283 120.276 120.400 -0.678 0.000 2.287 57 K HA 0.214 4.532 4.320 -0.004 0.000 0.199 57 K C 2.511 178.958 176.600 -0.254 0.000 1.061 57 K CA 0.222 56.154 56.287 -0.593 0.000 0.976 57 K CB 0.404 32.293 32.500 -1.018 0.000 0.898 57 K HN 0.285 nan 8.250 nan 0.000 0.492 58 I N 1.327 121.815 120.570 -0.137 0.000 2.233 58 I HA -0.181 3.986 4.170 -0.004 0.000 0.243 58 I C 2.444 178.586 176.117 0.041 0.000 1.093 58 I CA 0.996 62.301 61.300 0.009 0.000 1.380 58 I CB -0.281 37.788 38.000 0.114 0.000 1.067 58 I HN 0.007 nan 8.210 nan 0.000 0.413 59 A N 1.279 124.114 122.820 0.024 0.000 1.902 59 A HA -0.103 4.215 4.320 -0.004 0.000 0.217 59 A C -0.088 177.491 177.584 -0.009 0.000 1.181 59 A CA 1.674 53.720 52.037 0.014 0.000 0.623 59 A CB -1.889 16.985 19.000 -0.210 0.000 0.818 59 A HN 0.258 nan 8.150 nan 0.000 0.443 60 P HA -0.051 nan 4.420 nan 0.000 0.218 60 P C 1.654 178.993 177.300 0.064 0.000 1.149 60 P CA 1.705 64.791 63.100 -0.023 0.000 0.817 60 P CB -0.046 31.606 31.700 -0.079 0.000 0.785 61 A N -0.503 122.335 122.820 0.031 0.000 1.872 61 A HA -0.123 4.195 4.320 -0.004 0.000 0.214 61 A C 2.166 179.780 177.584 0.050 0.000 1.187 61 A CA 1.213 53.273 52.037 0.037 0.000 0.614 61 A CB -1.595 17.412 19.000 0.011 0.000 0.826 61 A HN 0.084 nan 8.150 nan 0.000 0.442 62 L N -2.009 119.242 121.223 0.047 0.000 2.042 62 L HA -0.236 4.102 4.340 -0.004 0.000 0.210 62 L C 2.602 179.467 176.870 -0.009 0.000 1.076 62 L CA 2.010 56.810 54.840 -0.066 0.000 0.749 62 L CB -0.723 41.291 42.059 -0.076 0.000 0.893 62 L HN 0.607 nan 8.230 nan 0.000 0.432 63 Y N 1.137 121.502 120.300 0.107 0.000 2.181 63 Y HA -0.358 4.190 4.550 -0.003 0.000 0.288 63 Y C 2.849 178.776 175.900 0.045 0.000 1.146 63 Y CA 2.433 60.609 58.100 0.127 0.000 1.164 63 Y CB -0.434 38.095 38.460 0.115 0.000 0.982 63 Y HN 0.255 nan 8.280 nan 0.000 0.515 64 Q N 0.170 120.089 119.800 0.199 0.000 2.291 64 Q HA 0.063 4.401 4.340 -0.004 0.000 0.206 64 Q C 2.013 178.019 176.000 0.009 0.000 0.976 64 Q CA 1.427 57.296 55.803 0.111 0.000 0.875 64 Q CB -1.155 27.650 28.738 0.111 0.000 0.927 64 Q HN 0.657 nan 8.270 nan 0.000 0.450 65 A N -1.539 121.276 122.820 -0.009 0.000 2.275 65 A HA 0.521 4.839 4.320 -0.004 0.000 0.212 65 A C 1.859 179.461 177.584 0.031 0.000 1.201 65 A CA 1.144 53.194 52.037 0.021 0.000 0.843 65 A CB -0.030 19.009 19.000 0.064 0.000 0.873 65 A HN 1.572 nan 8.150 nan 0.000 0.492 66 G N -1.955 106.783 108.800 -0.102 0.000 2.192 66 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.193 66 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.193 66 G C 0.332 175.162 174.900 -0.116 0.000 0.999 66 G CA -0.068 44.970 45.100 -0.103 0.000 0.659 66 G HN 0.871 nan 8.290 nan 0.000 0.503 67 C N 1.564 120.707 119.300 -0.262 0.000 2.648 67 C HA 0.706 5.164 4.460 -0.004 0.000 0.419 67 C C 1.658 176.491 174.990 -0.262 0.000 1.352 67 C CA 0.210 58.986 59.018 -0.402 0.000 1.816 67 C CB 0.252 27.436 27.740 -0.927 0.000 2.598 67 C HN 0.448 nan 8.230 nan 0.000 0.598 68 R N 2.403 122.775 120.500 -0.214 0.000 2.517 68 R HA 0.195 4.532 4.340 -0.004 0.000 0.265 68 R C -0.028 176.291 176.300 0.032 0.000 0.921 68 R CA 0.188 56.304 56.100 0.026 0.000 1.054 68 R CB 0.197 30.515 30.300 0.029 0.000 1.340 68 R HN 0.696 nan 8.270 nan 0.000 0.551 69 T N 1.192 115.584 114.554 -0.270 0.000 2.812 69 T HA 0.635 4.983 4.350 -0.004 0.000 0.282 69 T C -0.891 173.469 174.700 -0.567 0.000 0.990 69 T CA -0.217 61.736 62.100 -0.245 0.000 0.960 69 T CB 1.243 70.012 68.868 -0.165 0.000 0.948 69 T HN -0.163 nan 8.240 nan 0.000 0.438 70 F N 1.992 121.804 119.950 -0.229 0.000 2.556 70 F HA 0.644 5.169 4.527 -0.003 0.000 0.314 70 F C -0.746 174.877 175.800 -0.295 0.000 1.106 70 F CA -1.174 56.737 58.000 -0.148 0.000 0.911 70 F CB 1.570 40.541 39.000 -0.048 0.000 1.190 70 F HN 0.450 nan 8.300 nan 0.000 0.448 71 F N 2.862 122.930 119.950 0.196 0.000 2.444 71 F HA 0.711 5.236 4.527 -0.004 0.000 0.342 71 F C 0.027 175.921 175.800 0.158 0.000 1.121 71 F CA -1.000 57.082 58.000 0.136 0.000 0.997 71 F CB 1.686 40.730 39.000 0.074 0.000 1.130 71 F HN 0.277 nan 8.300 nan 0.000 0.454 72 V N 0.067 120.158 119.914 0.295 0.000 3.155 72 V HA 0.904 5.021 4.120 -0.004 0.000 0.313 72 V C 0.144 176.346 176.094 0.179 0.000 1.162 72 V CA -0.423 62.009 62.300 0.219 0.000 1.048 72 V CB 1.296 33.212 31.823 0.156 0.000 1.092 72 V HN 0.766 nan 8.190 nan 0.000 0.447 73 A N -0.512 122.387 122.820 0.132 0.000 1.924 73 A HA 0.348 4.666 4.320 -0.004 0.000 0.211 73 A C 1.073 178.700 177.584 0.071 0.000 1.198 73 A CA 0.641 52.730 52.037 0.087 0.000 0.657 73 A CB -0.189 18.848 19.000 0.062 0.000 0.852 73 A HN 0.812 nan 8.150 nan 0.000 0.454 74 Q N -1.428 118.417 119.800 0.074 0.000 2.399 74 Q HA 0.512 4.850 4.340 -0.004 0.000 0.276 74 Q C 0.658 176.707 176.000 0.082 0.000 1.098 74 Q CA -0.539 55.303 55.803 0.066 0.000 0.827 74 Q CB 1.782 30.551 28.738 0.051 0.000 1.386 74 Q HN 0.358 nan 8.270 nan 0.000 0.443 75 I N 1.632 122.259 120.570 0.094 0.000 2.264 75 I HA -0.345 3.822 4.170 -0.004 0.000 0.248 75 I C 2.424 178.609 176.117 0.112 0.000 1.111 75 I CA 2.072 63.449 61.300 0.129 0.000 1.382 75 I CB -0.109 37.994 38.000 0.171 0.000 1.060 75 I HN 0.846 nan 8.210 nan 0.000 0.418 76 E N 0.866 121.112 120.200 0.076 0.000 2.110 76 E HA -0.259 4.089 4.350 -0.004 0.000 0.193 76 E C 1.909 178.543 176.600 0.057 0.000 0.988 76 E CA 1.531 57.967 56.400 0.060 0.000 0.804 76 E CB -0.762 28.958 29.700 0.034 0.000 0.745 76 E HN 0.664 nan 8.360 nan 0.000 0.458 77 E N -0.286 119.951 120.200 0.062 0.000 2.150 77 E HA 0.032 4.380 4.350 -0.004 0.000 0.193 77 E C 2.445 179.078 176.600 0.055 0.000 0.985 77 E CA 0.754 57.191 56.400 0.062 0.000 0.814 77 E CB -0.106 29.642 29.700 0.080 0.000 0.752 77 E HN 0.546 nan 8.360 nan 0.000 0.466 78 A N 1.027 123.886 122.820 0.065 0.000 1.929 78 A HA -0.100 4.217 4.320 -0.004 0.000 0.216 78 A C 2.146 179.747 177.584 0.028 0.000 1.176 78 A CA 0.797 52.864 52.037 0.049 0.000 0.628 78 A CB -0.456 18.584 19.000 0.066 0.000 0.816 78 A HN 0.116 nan 8.150 nan 0.000 0.444 79 L N -0.755 120.500 121.223 0.053 0.000 2.093 79 L HA -0.227 4.110 4.340 -0.004 0.000 0.208 79 L C 2.873 179.749 176.870 0.011 0.000 1.085 79 L CA 1.694 56.561 54.840 0.045 0.000 0.755 79 L CB -0.533 41.583 42.059 0.094 0.000 0.904 79 L HN 0.607 nan 8.230 nan 0.000 0.435 80 Q N 0.632 120.439 119.800 0.011 0.000 2.061 80 Q HA -0.233 4.105 4.340 -0.004 0.000 0.204 80 Q C 2.377 178.352 176.000 -0.042 0.000 0.984 80 Q CA 1.705 57.503 55.803 -0.009 0.000 0.846 80 Q CB -0.086 28.654 28.738 0.004 0.000 0.902 80 Q HN 0.511 nan 8.270 nan 0.000 0.421 81 L N 0.554 121.740 121.223 -0.061 0.000 2.012 81 L HA -0.233 4.104 4.340 -0.004 0.000 0.210 81 L C 2.645 179.425 176.870 -0.150 0.000 1.073 81 L CA 1.358 56.112 54.840 -0.143 0.000 0.748 81 L CB -0.632 41.318 42.059 -0.183 0.000 0.891 81 L HN 0.217 nan 8.230 nan 0.000 0.431 82 K N 0.224 120.567 120.400 -0.095 0.000 2.113 82 K HA -0.197 4.121 4.320 -0.004 0.000 0.208 82 K C 2.081 178.627 176.600 -0.090 0.000 1.047 82 K CA 1.632 57.867 56.287 -0.086 0.000 0.928 82 K CB -0.317 32.151 32.500 -0.053 0.000 0.716 82 K HN 0.336 nan 8.250 nan 0.000 0.446 83 A N 1.001 123.777 122.820 -0.073 0.000 2.014 83 A HA -0.069 4.249 4.320 -0.004 0.000 0.218 83 A C 2.084 179.616 177.584 -0.086 0.000 1.163 83 A CA 1.409 53.407 52.037 -0.064 0.000 0.652 83 A CB -0.163 18.813 19.000 -0.040 0.000 0.808 83 A HN 0.200 nan 8.150 nan 0.000 0.449 84 V N -3.767 116.079 119.914 -0.113 0.000 3.578 84 V HA 0.481 4.599 4.120 -0.004 0.000 0.290 84 V C 0.250 176.220 176.094 -0.207 0.000 1.376 84 V CA -0.176 62.046 62.300 -0.131 0.000 1.083 84 V CB -0.567 31.196 31.823 -0.099 0.000 0.911 84 V HN 0.229 nan 8.190 nan 0.000 0.433 85 L N 0.842 121.915 121.223 -0.249 0.000 2.333 85 L HA 0.656 4.994 4.340 -0.004 0.000 0.269 85 L C -2.225 174.443 176.870 -0.338 0.000 1.010 85 L CA -2.001 52.618 54.840 -0.367 0.000 0.818 85 L CB 2.021 43.837 42.059 -0.406 0.000 1.306 85 L HN 0.014 nan 8.230 nan 0.000 0.430 86 P HA 0.121 nan 4.420 nan 0.000 0.272 86 P C 0.571 177.772 177.300 -0.165 0.000 1.254 86 P CA -0.085 62.828 63.100 -0.311 0.000 0.795 86 P CB 0.506 31.971 31.700 -0.392 0.000 1.022 87 E N 0.668 120.824 120.200 -0.075 0.000 2.152 87 E HA -0.158 4.190 4.350 -0.004 0.000 0.192 87 E C 1.026 177.643 176.600 0.029 0.000 0.983 87 E CA 1.182 57.569 56.400 -0.022 0.000 0.818 87 E CB -1.196 28.498 29.700 -0.010 0.000 0.758 87 E HN 0.664 nan 8.360 nan 0.000 0.467 88 N N 0.679 119.423 118.700 0.074 0.000 2.878 88 N HA 0.084 4.822 4.740 -0.004 0.000 0.282 88 N C -0.017 175.613 175.510 0.200 0.000 1.284 88 N CA 0.621 53.749 53.050 0.131 0.000 1.053 88 N CB -0.282 38.293 38.487 0.147 0.000 1.382 88 N HN 0.431 nan 8.380 nan 0.000 0.529 89 V N -3.290 116.724 119.914 0.167 0.000 2.960 89 V HA 0.594 4.712 4.120 -0.004 0.000 0.315 89 V C -0.026 176.159 176.094 0.152 0.000 1.087 89 V CA -1.301 61.134 62.300 0.224 0.000 0.982 89 V CB 2.087 34.070 31.823 0.267 0.000 1.039 89 V HN 0.196 nan 8.190 nan 0.000 0.437 90 M N 3.735 123.431 119.600 0.160 0.000 2.180 90 M HA 0.652 5.130 4.480 -0.004 0.000 0.350 90 M C -1.611 174.737 176.300 0.080 0.000 1.125 90 M CA -0.459 54.896 55.300 0.092 0.000 1.031 90 M CB 0.912 33.550 32.600 0.065 0.000 1.623 90 M HN 0.750 nan 8.290 nan 0.000 0.451 91 I N 4.932 125.525 120.570 0.039 0.000 2.382 91 I HA 0.563 4.731 4.170 -0.004 0.000 0.286 91 I C -0.400 175.699 176.117 -0.030 0.000 1.002 91 I CA -0.435 60.877 61.300 0.020 0.000 1.135 91 I CB 1.714 39.726 38.000 0.020 0.000 1.288 91 I HN 0.803 nan 8.210 nan 0.000 0.448 92 A N 6.399 129.152 122.820 -0.112 0.000 2.356 92 A HA 0.842 5.160 4.320 -0.004 0.000 0.323 92 A C -1.239 176.398 177.584 0.089 0.000 1.119 92 A CA -0.544 51.456 52.037 -0.062 0.000 0.790 92 A CB 1.537 20.406 19.000 -0.219 0.000 1.273 92 A HN 0.611 nan 8.150 nan 0.000 0.452 93 L N 2.900 124.186 121.223 0.105 0.000 2.324 93 L HA 0.422 4.760 4.340 -0.004 0.000 0.274 93 L C 0.451 177.376 176.870 0.091 0.000 1.012 93 L CA -0.208 54.693 54.840 0.102 0.000 0.859 93 L CB 0.657 42.758 42.059 0.070 0.000 1.224 93 L HN 0.809 nan 8.230 nan 0.000 0.429 94 L N 3.199 124.491 121.223 0.115 0.000 2.083 94 L HA -0.093 4.245 4.340 -0.004 0.000 0.209 94 L C 1.182 178.039 176.870 -0.022 0.000 1.083 94 L CA 0.897 55.766 54.840 0.048 0.000 0.752 94 L CB -0.254 41.821 42.059 0.027 0.000 0.899 94 L HN 0.686 nan 8.230 nan 0.000 0.433 95 N N -0.018 118.671 118.700 -0.018 0.000 2.398 95 N HA 0.110 4.848 4.740 -0.004 0.000 0.188 95 N C 0.845 176.293 175.510 -0.103 0.000 1.122 95 N CA 0.802 53.821 53.050 -0.052 0.000 0.866 95 N CB 0.275 38.745 38.487 -0.028 0.000 0.970 95 N HN 0.373 nan 8.380 nan 0.000 0.462 96 G N 1.076 109.810 108.800 -0.110 0.000 2.752 96 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.234 96 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.234 96 G C -0.236 174.574 174.900 -0.151 0.000 1.367 96 G CA -0.226 44.740 45.100 -0.225 0.000 0.879 96 G HN 0.285 nan 8.290 nan 0.000 0.563 97 F N 0.325 120.267 119.950 -0.013 0.000 2.443 97 F HA 0.633 5.158 4.527 -0.004 0.000 0.353 97 F C -0.788 175.045 175.800 0.055 0.000 1.101 97 F CA -2.000 56.025 58.000 0.042 0.000 1.226 97 F CB -0.286 38.765 39.000 0.084 0.000 1.140 97 F HN 0.507 nan 8.300 nan 0.000 0.557 98 P HA -0.001 nan 4.420 nan 0.000 0.274 98 P C -0.763 176.708 177.300 0.285 0.000 1.260 98 P CA -0.272 62.927 63.100 0.165 0.000 0.793 98 P CB 0.308 32.081 31.700 0.121 0.000 1.048 99 H N 1.079 120.222 119.070 0.121 0.000 3.192 99 H HA -0.049 4.505 4.556 -0.004 0.000 0.295 99 H C 0.763 176.172 175.328 0.135 0.000 0.943 99 H CA 1.278 57.404 56.048 0.129 0.000 1.416 99 H CB -0.385 29.418 29.762 0.069 0.000 1.434 99 H HN 0.417 nan 8.280 nan 0.000 0.565 100 K N 1.679 121.987 120.400 -0.155 0.000 3.407 100 K HA -0.240 4.077 4.320 -0.004 0.000 0.312 100 K C 0.696 177.257 176.600 -0.065 0.000 1.302 100 K CA 0.892 57.054 56.287 -0.208 0.000 0.931 100 K CB -1.649 30.628 32.500 -0.372 0.000 1.257 100 K HN 0.598 nan 8.250 nan 0.000 0.454 101 A N 1.138 123.995 122.820 0.060 0.000 2.345 101 A HA -0.002 4.316 4.320 -0.004 0.000 0.225 101 A C 1.901 179.494 177.584 0.015 0.000 1.243 101 A CA 0.398 52.482 52.037 0.079 0.000 0.875 101 A CB -0.079 19.016 19.000 0.159 0.000 0.929 101 A HN 0.435 nan 8.150 nan 0.000 0.502 102 E N 0.914 120.947 120.200 -0.279 0.000 2.153 102 E HA -0.273 4.075 4.350 -0.004 0.000 0.194 102 E C 1.514 177.929 176.600 -0.308 0.000 0.988 102 E CA 1.522 57.539 56.400 -0.638 0.000 0.811 102 E CB -0.448 28.532 29.700 -1.201 0.000 0.746 102 E HN 0.794 nan 8.360 nan 0.000 0.466 103 E N 0.214 120.263 120.200 -0.252 0.000 2.072 103 E HA -0.155 4.193 4.350 -0.004 0.000 0.191 103 E C 1.951 178.456 176.600 -0.158 0.000 0.985 103 E CA 0.724 56.966 56.400 -0.262 0.000 0.801 103 E CB -0.307 29.281 29.700 -0.186 0.000 0.750 103 E HN 0.274 nan 8.360 nan 0.000 0.452 104 F N 0.608 120.466 119.950 -0.152 0.000 2.171 104 F HA -0.183 4.342 4.527 -0.003 0.000 0.300 104 F C 1.870 177.626 175.800 -0.073 0.000 1.090 104 F CA 1.143 59.087 58.000 -0.095 0.000 1.293 104 F CB -0.112 38.857 39.000 -0.051 0.000 1.013 104 F HN -0.092 nan 8.300 nan 0.000 0.486 105 V N 0.368 120.297 119.914 0.024 0.000 2.307 105 V HA -0.274 3.844 4.120 -0.004 0.000 0.245 105 V C 2.738 178.784 176.094 -0.081 0.000 1.045 105 V CA 1.752 64.066 62.300 0.022 0.000 1.024 105 V CB -1.437 30.507 31.823 0.201 0.000 0.651 105 V HN 0.466 nan 8.190 nan 0.000 0.449 106 A N -0.813 121.907 122.820 -0.168 0.000 1.902 106 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 106 A C 2.143 179.476 177.584 -0.419 0.000 1.181 106 A CA 1.485 53.249 52.037 -0.456 0.000 0.623 106 A CB -0.424 17.709 19.000 -1.445 0.000 0.818 106 A HN 0.511 nan 8.150 nan 0.000 0.443 107 Q N 0.200 119.760 119.800 -0.399 0.000 2.167 107 Q HA -0.029 4.309 4.340 -0.004 0.000 0.202 107 Q C 2.121 177.963 176.000 -0.263 0.000 0.970 107 Q CA 1.571 57.210 55.803 -0.275 0.000 0.855 107 Q CB -0.648 27.935 28.738 -0.258 0.000 0.911 107 Q HN 0.624 nan 8.270 nan 0.000 0.438 108 S N -0.617 114.848 115.700 -0.391 0.000 2.561 108 S HA 0.139 4.607 4.470 -0.004 0.000 0.225 108 S C 1.253 175.761 174.600 -0.152 0.000 0.977 108 S CA 0.619 58.613 58.200 -0.343 0.000 0.926 108 S CB 0.065 62.953 63.200 -0.521 0.000 0.769 108 S HN 0.588 nan 8.310 nan 0.000 0.533 109 G N 1.550 110.299 108.800 -0.086 0.000 2.160 109 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.251 109 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.251 109 G C 0.013 174.927 174.900 0.023 0.000 1.008 109 G CA 0.018 45.123 45.100 0.008 0.000 0.724 109 G HN 0.517 nan 8.290 nan 0.000 0.514 110 I N 0.212 120.787 120.570 0.007 0.000 2.428 110 I HA 0.401 4.569 4.170 -0.004 0.000 0.289 110 I C 0.583 176.734 176.117 0.056 0.000 1.019 110 I CA -0.882 60.436 61.300 0.030 0.000 1.351 110 I CB 1.108 39.126 38.000 0.031 0.000 1.412 110 I HN -0.058 nan 8.210 nan 0.000 0.513 111 I N 8.748 129.340 120.570 0.036 0.000 2.291 111 I HA 0.227 4.395 4.170 -0.004 0.000 0.292 111 I C -2.085 174.000 176.117 -0.054 0.000 1.064 111 I CA -1.673 59.631 61.300 0.007 0.000 1.269 111 I CB 0.359 38.381 38.000 0.036 0.000 1.418 111 I HN 0.316 nan 8.210 nan 0.000 0.485 112 P HA 0.210 nan 4.420 nan 0.000 0.284 112 P C -0.656 176.527 177.300 -0.195 0.000 1.253 112 P CA -0.606 62.386 63.100 -0.180 0.000 0.800 112 P CB 1.179 32.746 31.700 -0.222 0.000 0.961 113 L N 3.142 124.301 121.223 -0.106 0.000 2.367 113 L HA 0.173 4.511 4.340 -0.004 0.000 0.275 113 L C 0.462 177.210 176.870 -0.203 0.000 1.129 113 L CA 0.318 55.097 54.840 -0.100 0.000 0.839 113 L CB -0.130 41.904 42.059 -0.041 0.000 1.133 113 L HN 0.221 nan 8.230 nan 0.000 0.453 114 L N 4.790 125.902 121.223 -0.185 0.000 2.277 114 L HA 0.406 4.743 4.340 -0.004 0.000 0.284 114 L C 0.473 177.277 176.870 -0.110 0.000 1.028 114 L CA -0.248 54.475 54.840 -0.196 0.000 0.835 114 L CB 0.626 42.589 42.059 -0.159 0.000 1.215 114 L HN 0.592 nan 8.230 nan 0.000 0.425 115 N N 1.062 119.687 118.700 -0.126 0.000 2.203 115 N HA 0.078 4.815 4.740 -0.004 0.000 0.207 115 N C -0.101 175.397 175.510 -0.021 0.000 1.130 115 N CA 0.061 53.069 53.050 -0.070 0.000 0.861 115 N CB 0.996 39.426 38.487 -0.095 0.000 1.005 115 N HN 0.679 nan 8.380 nan 0.000 0.507 116 S N -2.270 113.429 115.700 -0.002 0.000 2.615 116 S HA 0.203 4.671 4.470 -0.004 0.000 0.269 116 S C 0.211 174.897 174.600 0.143 0.000 1.161 116 S CA -0.931 57.314 58.200 0.075 0.000 0.817 116 S CB 0.940 64.170 63.200 0.049 0.000 1.131 116 S HN 0.220 nan 8.310 nan 0.000 0.467 117 W N 1.912 123.227 121.300 0.026 0.000 2.355 117 W HA -0.148 4.509 4.660 -0.004 0.000 0.309 117 W C 2.131 178.691 176.519 0.067 0.000 1.206 117 W CA 2.332 59.706 57.345 0.048 0.000 1.284 117 W CB -0.599 28.888 29.460 0.046 0.000 1.145 117 W HN 0.945 nan 8.180 nan 0.000 0.502 118 S N 0.254 115.965 115.700 0.017 0.000 2.399 118 S HA -0.239 4.229 4.470 -0.004 0.000 0.231 118 S C 1.765 176.342 174.600 -0.038 0.000 1.022 118 S CA 2.256 60.417 58.200 -0.066 0.000 0.983 118 S CB -1.131 62.103 63.200 0.058 0.000 0.803 118 S HN 0.375 nan 8.310 nan 0.000 0.480 119 T N -0.240 114.311 114.554 -0.004 0.000 2.985 119 T HA 0.231 4.579 4.350 -0.004 0.000 0.266 119 T C 1.836 176.617 174.700 0.135 0.000 1.076 119 T CA 0.624 62.770 62.100 0.076 0.000 1.135 119 T CB -0.636 68.120 68.868 -0.185 0.000 0.890 119 T HN 0.435 nan 8.240 nan 0.000 0.480 120 I N 1.486 122.035 120.570 -0.035 0.000 2.179 120 I HA -0.150 4.018 4.170 -0.004 0.000 0.242 120 I C 2.844 178.865 176.117 -0.160 0.000 1.088 120 I CA 1.687 62.938 61.300 -0.082 0.000 1.357 120 I CB -0.384 37.518 38.000 -0.163 0.000 1.051 120 I HN 0.371 nan 8.210 nan 0.000 0.409 121 E N 0.826 120.780 120.200 -0.410 0.000 2.058 121 E HA -0.253 4.094 4.350 -0.004 0.000 0.194 121 E C 1.737 178.284 176.600 -0.088 0.000 0.997 121 E CA 1.546 57.740 56.400 -0.343 0.000 0.801 121 E CB -0.164 29.291 29.700 -0.408 0.000 0.746 121 E HN 0.485 nan 8.360 nan 0.000 0.450 122 D N 0.044 120.460 120.400 0.028 0.000 2.144 122 D HA -0.174 4.464 4.640 -0.004 0.000 0.199 122 D C 1.489 177.856 176.300 0.111 0.000 0.984 122 D CA 0.683 54.742 54.000 0.099 0.000 0.834 122 D CB -0.404 40.538 40.800 0.237 0.000 0.955 122 D HN 0.356 nan 8.370 nan 0.000 0.465 123 W N 1.648 122.956 121.300 0.015 0.000 2.407 123 W HA -0.148 4.510 4.660 -0.004 0.000 0.305 123 W C 2.243 178.748 176.519 -0.023 0.000 1.196 123 W CA 1.042 58.378 57.345 -0.015 0.000 1.311 123 W CB -0.060 29.456 29.460 0.093 0.000 1.135 123 W HN 0.043 nan 8.180 nan 0.000 0.514 124 Q N -0.043 119.806 119.800 0.081 0.000 2.096 124 Q HA -0.208 4.130 4.340 -0.004 0.000 0.204 124 Q C 1.968 177.918 176.000 -0.083 0.000 0.982 124 Q CA 2.859 58.648 55.803 -0.022 0.000 0.850 124 Q CB -0.400 28.324 28.738 -0.024 0.000 0.901 124 Q HN 0.024 nan 8.270 nan 0.000 0.422 125 T N 1.452 115.959 114.554 -0.079 0.000 2.720 125 T HA -0.176 4.172 4.350 -0.004 0.000 0.268 125 T C 1.686 176.315 174.700 -0.118 0.000 1.037 125 T CA 1.284 63.335 62.100 -0.081 0.000 1.144 125 T CB -0.326 68.504 68.868 -0.063 0.000 0.864 125 T HN 0.261 nan 8.240 nan 0.000 0.444 126 L N 0.951 122.059 121.223 -0.193 0.000 1.994 126 L HA -0.068 4.270 4.340 -0.004 0.000 0.208 126 L C 2.577 179.351 176.870 -0.160 0.000 1.071 126 L CA 1.647 56.339 54.840 -0.247 0.000 0.745 126 L CB -1.065 40.700 42.059 -0.490 0.000 0.892 126 L HN 0.319 nan 8.230 nan 0.000 0.431 127 C N -0.782 118.386 119.300 -0.220 0.000 2.413 127 C HA -0.210 4.248 4.460 -0.004 0.000 0.276 127 C C 2.768 177.677 174.990 -0.134 0.000 1.236 127 C CA 1.154 60.078 59.018 -0.157 0.000 1.735 127 C CB -0.984 26.644 27.740 -0.187 0.000 2.031 127 C HN 0.690 nan 8.230 nan 0.000 0.474 128 Q N 0.945 120.683 119.800 -0.104 0.000 2.030 128 Q HA -0.200 4.138 4.340 -0.004 0.000 0.204 128 Q C 2.200 178.158 176.000 -0.070 0.000 0.986 128 Q CA 1.834 57.593 55.803 -0.074 0.000 0.843 128 Q CB -0.133 28.574 28.738 -0.052 0.000 0.904 128 Q HN 0.577 nan 8.270 nan 0.000 0.420 129 K N -0.187 120.172 120.400 -0.068 0.000 2.044 129 K HA -0.155 4.163 4.320 -0.004 0.000 0.210 129 K C 1.695 178.264 176.600 -0.052 0.000 1.049 129 K CA 1.696 57.950 56.287 -0.055 0.000 0.927 129 K CB 0.028 32.493 32.500 -0.058 0.000 0.713 129 K HN 0.111 nan 8.250 nan 0.000 0.443 130 K N 0.180 120.548 120.400 -0.053 0.000 2.374 130 K HA 0.077 4.395 4.320 -0.004 0.000 0.196 130 K C -0.310 176.213 176.600 -0.129 0.000 1.023 130 K CA 0.089 56.341 56.287 -0.058 0.000 1.103 130 K CB 0.181 32.699 32.500 0.029 0.000 0.848 130 K HN 0.192 nan 8.250 nan 0.000 0.528 131 N N 2.098 120.716 118.700 -0.137 0.000 2.714 131 N HA -0.212 4.526 4.740 -0.004 0.000 0.252 131 N C -0.896 174.474 175.510 -0.232 0.000 1.014 131 N CA 0.839 53.799 53.050 -0.150 0.000 0.735 131 N CB -0.707 37.719 38.487 -0.101 0.000 0.924 131 N HN 0.196 nan 8.380 nan 0.000 0.540 132 K N 0.637 120.804 120.400 -0.387 0.000 2.471 132 K HA 0.234 4.552 4.320 -0.004 0.000 0.252 132 K C -0.714 175.497 176.600 -0.648 0.000 0.938 132 K CA -0.791 55.134 56.287 -0.604 0.000 0.796 132 K CB 0.914 32.824 32.500 -0.983 0.000 1.161 132 K HN 0.017 nan 8.250 nan 0.000 0.425 133 K N 4.180 124.348 120.400 -0.387 0.000 2.243 133 K HA 0.111 4.429 4.320 -0.004 0.000 0.232 133 K C -0.679 175.856 176.600 -0.107 0.000 1.237 133 K CA -0.161 56.010 56.287 -0.194 0.000 1.161 133 K CB -0.349 32.105 32.500 -0.078 0.000 1.505 133 K HN 0.249 nan 8.250 nan 0.000 0.271 134 F N 3.507 123.448 119.950 -0.014 0.000 2.608 134 F HA 0.014 4.539 4.527 -0.003 0.000 0.380 134 F C -1.396 174.621 175.800 0.362 0.000 1.083 134 F CA -1.927 56.135 58.000 0.104 0.000 1.266 134 F CB -0.198 38.752 39.000 -0.085 0.000 1.076 134 F HN 0.318 nan 8.300 nan 0.000 0.574 135 P HA 0.444 nan 4.420 nan 0.000 0.279 135 P C -1.093 176.381 177.300 0.290 0.000 1.239 135 P CA -0.160 63.140 63.100 0.333 0.000 0.789 135 P CB 1.640 33.462 31.700 0.203 0.000 0.933 136 A N 3.063 125.947 122.820 0.107 0.000 2.602 136 A HA 0.786 5.104 4.320 -0.004 0.000 0.290 136 A C -1.377 176.173 177.584 -0.057 0.000 1.114 136 A CA -0.668 51.266 52.037 -0.172 0.000 0.683 136 A CB 1.066 19.702 19.000 -0.606 0.000 1.281 136 A HN 0.426 nan 8.150 nan 0.000 0.416 137 I N 0.446 120.973 120.570 -0.071 0.000 2.608 137 I HA 0.446 4.614 4.170 -0.004 0.000 0.295 137 I C -1.072 175.040 176.117 -0.008 0.000 1.049 137 I CA -0.500 60.830 61.300 0.050 0.000 1.063 137 I CB 2.068 40.171 38.000 0.170 0.000 1.248 137 I HN 0.500 nan 8.210 nan 0.000 0.424 138 I N 4.861 125.453 120.570 0.036 0.000 2.354 138 I HA 0.287 4.455 4.170 -0.004 0.000 0.292 138 I C -0.215 175.946 176.117 0.074 0.000 0.989 138 I CA -0.409 60.907 61.300 0.027 0.000 1.188 138 I CB 1.573 39.587 38.000 0.024 0.000 1.342 138 I HN 0.544 nan 8.210 nan 0.000 0.457 139 Q N 5.852 125.673 119.800 0.034 0.000 2.290 139 Q HA 0.528 4.866 4.340 -0.004 0.000 0.259 139 Q C -1.574 174.441 176.000 0.025 0.000 0.941 139 Q CA -0.594 55.220 55.803 0.018 0.000 0.912 139 Q CB 1.693 30.417 28.738 -0.024 0.000 1.244 139 Q HN 0.517 nan 8.270 nan 0.000 0.441 140 V N 3.761 123.678 119.914 0.006 0.000 2.435 140 V HA 0.171 4.289 4.120 -0.004 0.000 0.290 140 V C -0.367 175.687 176.094 -0.068 0.000 1.030 140 V CA -0.830 61.474 62.300 0.006 0.000 0.881 140 V CB 1.675 33.544 31.823 0.077 0.000 0.983 140 V HN 0.813 nan 8.190 nan 0.000 0.445 141 D N 3.335 123.720 120.400 -0.026 0.000 2.339 141 D HA 0.184 4.822 4.640 -0.004 0.000 0.256 141 D C 0.966 177.245 176.300 -0.035 0.000 1.214 141 D CA 0.169 54.152 54.000 -0.028 0.000 0.877 141 D CB 1.434 42.233 40.800 -0.001 0.000 1.111 141 D HN 0.751 nan 8.370 nan 0.000 0.478 142 T N 0.223 114.741 114.554 -0.059 0.000 3.132 142 T HA 0.127 4.475 4.350 -0.004 0.000 0.274 142 T C 0.411 175.122 174.700 0.019 0.000 1.011 142 T CA -0.589 61.488 62.100 -0.039 0.000 0.899 142 T CB -0.198 68.587 68.868 -0.139 0.000 1.089 142 T HN 0.383 nan 8.240 nan 0.000 0.543 143 N N 0.757 119.469 118.700 0.020 0.000 2.261 143 N HA 0.154 4.892 4.740 -0.004 0.000 0.241 143 N C 0.253 175.773 175.510 0.018 0.000 1.374 143 N CA -0.538 52.531 53.050 0.031 0.000 0.802 143 N CB -0.486 38.025 38.487 0.039 0.000 1.339 143 N HN 0.318 nan 8.380 nan 0.000 0.498 144 M N 0.628 120.237 119.600 0.014 0.000 2.249 144 M HA -0.227 4.251 4.480 -0.004 0.000 0.198 144 M C 0.473 176.776 176.300 0.006 0.000 0.394 144 M CA 0.972 56.278 55.300 0.010 0.000 0.427 144 M CB -1.677 30.930 32.600 0.011 0.000 1.307 144 M HN 0.459 nan 8.290 nan 0.000 0.924 145 S N -0.789 114.915 115.700 0.007 0.000 2.527 145 S HA 0.060 4.528 4.470 -0.004 0.000 0.222 145 S C 1.170 175.773 174.600 0.006 0.000 0.985 145 S CA 0.242 58.446 58.200 0.006 0.000 0.921 145 S CB 0.306 63.516 63.200 0.018 0.000 0.772 145 S HN 0.638 nan 8.310 nan 0.000 0.529 146 R N -0.835 119.668 120.500 0.005 0.000 3.951 146 R HA -0.132 4.206 4.340 -0.004 0.000 0.352 146 R C -0.621 175.680 176.300 0.001 0.000 1.178 146 R CA 0.781 56.882 56.100 0.003 0.000 0.949 146 R CB -2.822 27.478 30.300 -0.000 0.000 1.452 146 R HN 0.592 nan 8.270 nan 0.000 0.540 147 L N -0.414 120.811 121.223 0.003 0.000 2.349 147 L HA 0.751 5.089 4.340 -0.004 0.000 0.278 147 L C 0.545 177.411 176.870 -0.007 0.000 0.996 147 L CA 1.039 55.877 54.840 -0.005 0.000 0.825 147 L CB 1.968 44.026 42.059 -0.002 0.000 1.243 147 L HN 0.540 nan 8.230 nan 0.000 0.412 148 G N 3.167 111.959 108.800 -0.012 0.000 2.661 148 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.685 148 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.685 148 G C -1.179 173.733 174.900 0.020 0.000 1.298 148 G CA -0.757 44.340 45.100 -0.004 0.000 0.855 148 G HN 0.760 nan 8.290 nan 0.000 0.560 149 L N 2.007 123.257 121.223 0.044 0.000 2.601 149 L HA 0.251 4.588 4.340 -0.004 0.000 0.277 149 L C 1.342 178.240 176.870 0.045 0.000 1.219 149 L CA 0.852 55.734 54.840 0.071 0.000 0.915 149 L CB 0.090 42.214 42.059 0.109 0.000 1.160 149 L HN 0.858 nan 8.230 nan 0.000 0.494 150 D N 2.664 123.087 120.400 0.039 0.000 2.478 150 D HA 0.085 4.723 4.640 -0.004 0.000 0.274 150 D C 0.958 177.267 176.300 0.014 0.000 1.234 150 D CA -0.479 53.534 54.000 0.022 0.000 1.069 150 D CB 0.442 41.252 40.800 0.017 0.000 1.113 150 D HN 0.374 nan 8.370 nan 0.000 0.571 151 K N -0.406 119.997 120.400 0.006 0.000 2.020 151 K HA -0.268 4.050 4.320 -0.004 0.000 0.212 151 K C 2.334 178.919 176.600 -0.025 0.000 1.050 151 K CA 2.638 58.923 56.287 -0.004 0.000 0.929 151 K CB -0.518 31.980 32.500 -0.004 0.000 0.714 151 K HN 0.448 nan 8.250 nan 0.000 0.443 152 K N 1.335 121.715 120.400 -0.033 0.000 2.002 152 K HA -0.197 4.121 4.320 -0.004 0.000 0.209 152 K C 1.916 178.445 176.600 -0.118 0.000 1.048 152 K CA 2.062 58.308 56.287 -0.068 0.000 0.930 152 K CB -0.877 31.591 32.500 -0.054 0.000 0.714 152 K HN 0.497 nan 8.250 nan 0.000 0.438 153 E N -0.165 119.990 120.200 -0.074 0.000 2.110 153 E HA -0.110 4.238 4.350 -0.004 0.000 0.193 153 E C 2.113 178.657 176.600 -0.093 0.000 0.988 153 E CA 1.054 57.402 56.400 -0.087 0.000 0.804 153 E CB -0.141 29.610 29.700 0.085 0.000 0.745 153 E HN 0.356 nan 8.360 nan 0.000 0.458 154 L N 1.455 122.667 121.223 -0.020 0.000 2.046 154 L HA -0.246 4.092 4.340 -0.004 0.000 0.208 154 L C 2.536 179.379 176.870 -0.045 0.000 1.077 154 L CA 2.597 57.445 54.840 0.012 0.000 0.747 154 L CB -1.018 41.064 42.059 0.039 0.000 0.896 154 L HN 0.110 nan 8.230 nan 0.000 0.432 155 Q N -0.123 119.624 119.800 -0.088 0.000 2.124 155 Q HA -0.266 4.072 4.340 -0.004 0.000 0.202 155 Q C 2.332 178.228 176.000 -0.173 0.000 0.977 155 Q CA 2.193 57.937 55.803 -0.099 0.000 0.850 155 Q CB -0.939 27.744 28.738 -0.091 0.000 0.901 155 Q HN 0.684 nan 8.270 nan 0.000 0.429 156 K N -0.338 119.857 120.400 -0.342 0.000 2.103 156 K HA -0.062 4.255 4.320 -0.004 0.000 0.207 156 K C 2.133 178.435 176.600 -0.497 0.000 1.048 156 K CA 1.368 57.286 56.287 -0.614 0.000 0.930 156 K CB -0.186 31.522 32.500 -1.320 0.000 0.716 156 K HN 0.399 nan 8.250 nan 0.000 0.444 157 L N 1.187 122.255 121.223 -0.258 0.000 2.072 157 L HA -0.060 4.278 4.340 -0.004 0.000 0.205 157 L C 1.856 178.813 176.870 0.146 0.000 1.079 157 L CA 1.331 56.262 54.840 0.152 0.000 0.752 157 L CB -0.135 42.113 42.059 0.315 0.000 0.906 157 L HN 0.090 nan 8.230 nan 0.000 0.436 158 I N 0.356 120.961 120.570 0.058 0.000 2.127 158 I HA -0.328 3.840 4.170 -0.004 0.000 0.241 158 I C 2.901 179.038 176.117 0.032 0.000 1.075 158 I CA 1.996 63.322 61.300 0.043 0.000 1.334 158 I CB -0.877 37.128 38.000 0.009 0.000 1.040 158 I HN 0.309 nan 8.210 nan 0.000 0.405 159 K N 0.100 120.500 120.400 -0.001 0.000 2.147 159 K HA -0.136 4.182 4.320 -0.004 0.000 0.205 159 K C 1.165 177.795 176.600 0.050 0.000 1.049 159 K CA 1.970 58.260 56.287 0.004 0.000 0.936 159 K CB -0.737 31.743 32.500 -0.033 0.000 0.722 159 K HN 0.463 nan 8.250 nan 0.000 0.446 160 N N -0.381 118.376 118.700 0.095 0.000 2.790 160 N HA 0.187 4.925 4.740 -0.004 0.000 0.256 160 N C -2.846 172.838 175.510 0.290 0.000 1.409 160 N CA -2.211 50.952 53.050 0.189 0.000 0.799 160 N CB 1.846 40.477 38.487 0.240 0.000 1.170 160 N HN 0.031 nan 8.380 nan 0.000 0.507 161 P HA 0.168 nan 4.420 nan 0.000 0.249 161 P C 0.379 177.922 177.300 0.405 0.000 1.544 161 P CA -0.032 63.302 63.100 0.391 0.000 0.932 161 P CB 0.076 31.924 31.700 0.247 0.000 1.524 162 T N 0.210 114.931 114.554 0.278 0.000 2.803 162 T HA -0.162 4.186 4.350 -0.004 0.000 0.269 162 T C 1.604 176.404 174.700 0.167 0.000 1.052 162 T CA 0.904 63.122 62.100 0.198 0.000 1.136 162 T CB -0.626 68.331 68.868 0.149 0.000 0.864 162 T HN 0.108 nan 8.240 nan 0.000 0.467 163 I N 0.705 121.355 120.570 0.134 0.000 2.423 163 I HA -0.141 4.027 4.170 -0.004 0.000 0.254 163 I C 1.528 177.629 176.117 -0.027 0.000 1.151 163 I CA 1.263 62.571 61.300 0.014 0.000 1.421 163 I CB -0.376 37.575 38.000 -0.082 0.000 1.079 163 I HN 0.154 nan 8.210 nan 0.000 0.431 164 F N 0.416 120.429 119.950 0.104 0.000 2.234 164 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 164 F C 2.534 178.372 175.800 0.062 0.000 1.087 164 F CA 1.657 59.706 58.000 0.083 0.000 1.340 164 F CB -0.453 38.588 39.000 0.068 0.000 1.031 164 F HN 0.195 nan 8.300 nan 0.000 0.500 165 E N 0.229 120.556 120.200 0.212 0.000 2.140 165 E HA -0.112 4.236 4.350 -0.004 0.000 0.191 165 E C 1.925 178.566 176.600 0.070 0.000 0.973 165 E CA 0.612 57.085 56.400 0.121 0.000 0.829 165 E CB 0.231 29.990 29.700 0.099 0.000 0.781 165 E HN 0.123 nan 8.360 nan 0.000 0.466 166 K N 0.384 120.821 120.400 0.061 0.000 2.186 166 K HA 0.133 4.450 4.320 -0.004 0.000 0.202 166 K C 0.838 177.443 176.600 0.008 0.000 1.052 166 K CA 0.592 56.889 56.287 0.017 0.000 0.965 166 K CB 0.180 32.686 32.500 0.010 0.000 0.746 166 K HN 0.082 nan 8.250 nan 0.000 0.457 167 A N 0.953 123.811 122.820 0.065 0.000 2.282 167 A HA 0.352 4.670 4.320 -0.004 0.000 0.324 167 A C -0.823 176.829 177.584 0.113 0.000 1.119 167 A CA -0.505 51.613 52.037 0.135 0.000 0.880 167 A CB 0.951 20.139 19.000 0.313 0.000 1.294 167 A HN 0.106 nan 8.150 nan 0.000 0.493 168 E N 1.165 121.456 120.200 0.151 0.000 2.035 168 E HA 0.328 4.676 4.350 -0.004 0.000 0.271 168 E C -0.998 175.663 176.600 0.102 0.000 0.953 168 E CA -0.504 55.961 56.400 0.109 0.000 0.777 168 E CB 0.313 30.066 29.700 0.088 0.000 1.104 168 E HN 0.446 nan 8.360 nan 0.000 0.408 169 I N 5.663 126.271 120.570 0.063 0.000 2.329 169 I HA 0.011 4.179 4.170 -0.004 0.000 0.295 169 I C 1.266 177.403 176.117 0.033 0.000 1.109 169 I CA -0.027 61.286 61.300 0.021 0.000 1.297 169 I CB 0.552 38.487 38.000 -0.108 0.000 1.433 169 I HN 0.436 nan 8.210 nan 0.000 0.509 170 K N 5.376 125.775 120.400 -0.002 0.000 2.103 170 K HA -0.017 4.301 4.320 -0.004 0.000 0.204 170 K C -0.121 176.212 176.600 -0.444 0.000 1.052 170 K CA 1.328 57.505 56.287 -0.184 0.000 0.945 170 K CB 0.019 32.466 32.500 -0.087 0.000 0.722 170 K HN 0.429 nan 8.250 nan 0.000 0.443 171 Y N -1.080 119.292 120.300 0.120 0.000 2.562 171 Y HA 0.412 4.960 4.550 -0.004 0.000 0.345 171 Y C -0.256 175.731 175.900 0.145 0.000 1.045 171 Y CA -1.017 57.166 58.100 0.139 0.000 1.028 171 Y CB 1.474 40.032 38.460 0.163 0.000 1.297 171 Y HN -0.255 nan 8.280 nan 0.000 0.463 172 I N 3.390 124.154 120.570 0.322 0.000 2.359 172 I HA 0.448 4.616 4.170 -0.004 0.000 0.294 172 I C -0.933 175.387 176.117 0.339 0.000 0.987 172 I CA -0.553 60.922 61.300 0.291 0.000 1.225 172 I CB 1.472 39.626 38.000 0.256 0.000 1.366 172 I HN 0.378 nan 8.210 nan 0.000 0.466 173 L N 5.750 127.141 121.223 0.279 0.000 2.381 173 L HA 0.701 5.038 4.340 -0.004 0.000 0.268 173 L C -0.496 176.350 176.870 -0.041 0.000 0.997 173 L CA 0.124 55.074 54.840 0.182 0.000 0.818 173 L CB 2.024 44.148 42.059 0.107 0.000 1.310 173 L HN 0.677 nan 8.230 nan 0.000 0.416 174 S N 1.107 116.666 115.700 -0.235 0.000 2.794 174 S HA 0.655 5.123 4.470 -0.004 0.000 0.299 174 S C -1.902 172.789 174.600 0.151 0.000 1.179 174 S CA -0.433 57.564 58.200 -0.338 0.000 0.838 174 S CB 1.327 63.843 63.200 -1.140 0.000 1.206 174 S HN 0.794 nan 8.310 nan 0.000 0.523 175 H N 0.464 119.573 119.070 0.065 0.000 2.856 175 H HA 0.555 5.109 4.556 -0.004 0.000 0.355 175 H C -1.233 174.118 175.328 0.039 0.000 1.079 175 H CA -0.438 55.629 56.048 0.030 0.000 1.240 175 H CB 0.777 30.514 29.762 -0.042 0.000 1.701 175 H HN 0.540 nan 8.280 nan 0.000 0.527 176 L N 3.770 124.758 121.223 -0.392 0.000 2.426 176 L HA 0.315 4.653 4.340 -0.004 0.000 0.271 176 L C 1.289 177.940 176.870 -0.366 0.000 1.169 176 L CA 0.276 54.898 54.840 -0.362 0.000 0.836 176 L CB 1.041 42.832 42.059 -0.446 0.000 1.112 176 L HN 0.868 nan 8.230 nan 0.000 0.465 177 A N 2.631 125.329 122.820 -0.204 0.000 1.898 177 A HA -0.045 4.273 4.320 -0.004 0.000 0.214 177 A C 1.267 178.725 177.584 -0.210 0.000 1.183 177 A CA 1.118 53.043 52.037 -0.187 0.000 0.622 177 A CB -0.298 18.623 19.000 -0.133 0.000 0.824 177 A HN 0.894 nan 8.150 nan 0.000 0.444 178 N N -0.837 117.731 118.700 -0.220 0.000 2.416 178 N HA 0.266 5.004 4.740 -0.004 0.000 0.267 178 N C 1.234 176.673 175.510 -0.118 0.000 1.294 178 N CA 0.345 53.270 53.050 -0.209 0.000 0.891 178 N CB 0.686 38.932 38.487 -0.402 0.000 1.238 178 N HN 0.355 nan 8.380 nan 0.000 0.508 179 G N 1.140 109.856 108.800 -0.140 0.000 2.547 179 G HA2 -0.426 3.532 3.960 -0.004 0.000 0.221 179 G HA3 -0.426 3.532 3.960 -0.004 0.000 0.221 179 G C 1.585 176.539 174.900 0.090 0.000 1.140 179 G CA 1.803 46.853 45.100 -0.083 0.000 0.760 179 G HN 0.507 nan 8.290 nan 0.000 0.583 180 E N 0.041 120.270 120.200 0.049 0.000 2.204 180 E HA -0.070 4.277 4.350 -0.004 0.000 0.195 180 E C 1.300 178.081 176.600 0.302 0.000 0.990 180 E CA 1.220 57.691 56.400 0.117 0.000 0.821 180 E CB -0.269 29.462 29.700 0.052 0.000 0.750 180 E HN 0.449 nan 8.360 nan 0.000 0.477 181 D N -0.849 119.654 120.400 0.172 0.000 2.467 181 D HA 0.538 5.176 4.640 -0.004 0.000 0.220 181 D C 1.174 177.449 176.300 -0.043 0.000 1.103 181 D CA 0.325 54.388 54.000 0.105 0.000 0.886 181 D CB 0.805 41.687 40.800 0.136 0.000 1.025 181 D HN 0.166 nan 8.370 nan 0.000 0.514 182 A N 2.772 125.404 122.820 -0.312 0.000 1.958 182 A HA -0.199 4.119 4.320 -0.004 0.000 0.221 182 A C 2.132 179.570 177.584 -0.242 0.000 1.178 182 A CA 1.736 53.403 52.037 -0.617 0.000 0.642 182 A CB -0.014 18.579 19.000 -0.677 0.000 0.816 182 A HN 0.517 nan 8.150 nan 0.000 0.453 183 S N -1.586 114.045 115.700 -0.115 0.000 2.421 183 S HA 0.021 4.489 4.470 -0.004 0.000 0.224 183 S C 0.928 175.529 174.600 0.001 0.000 1.035 183 S CA -0.340 57.826 58.200 -0.056 0.000 0.953 183 S CB -0.369 62.799 63.200 -0.054 0.000 0.810 183 S HN 0.704 nan 8.310 nan 0.000 0.497 184 H N 2.652 121.694 119.070 -0.048 0.000 3.177 184 H HA -0.050 4.504 4.556 -0.004 0.000 0.313 184 H C 1.368 176.700 175.328 0.007 0.000 0.983 184 H CA 0.977 57.015 56.048 -0.016 0.000 1.358 184 H CB 0.563 30.317 29.762 -0.014 0.000 1.294 184 H HN 0.324 nan 8.280 nan 0.000 0.587 185 S N 1.612 117.408 115.700 0.160 0.000 2.461 185 S HA -0.161 4.307 4.470 -0.004 0.000 0.228 185 S C 2.253 176.993 174.600 0.233 0.000 1.005 185 S CA 0.629 58.922 58.200 0.155 0.000 0.942 185 S CB -0.176 63.059 63.200 0.059 0.000 0.776 185 S HN 0.644 nan 8.310 nan 0.000 0.514 186 S N 3.052 118.973 115.700 0.368 0.000 2.399 186 S HA -0.159 4.309 4.470 -0.004 0.000 0.231 186 S C 1.731 176.441 174.600 0.184 0.000 1.022 186 S CA 1.013 59.337 58.200 0.206 0.000 0.983 186 S CB -0.786 62.460 63.200 0.076 0.000 0.803 186 S HN 0.469 nan 8.310 nan 0.000 0.480 187 N N 3.294 122.110 118.700 0.193 0.000 2.018 187 N HA -0.111 4.627 4.740 -0.004 0.000 0.196 187 N C 1.417 177.215 175.510 0.479 0.000 1.043 187 N CA 1.950 55.165 53.050 0.275 0.000 0.856 187 N CB -1.077 37.489 38.487 0.132 0.000 1.042 187 N HN 0.543 nan 8.380 nan 0.000 0.423 188 N N 0.430 119.370 118.700 0.400 0.000 2.309 188 N HA -0.078 4.660 4.740 -0.004 0.000 0.182 188 N C 1.953 177.576 175.510 0.190 0.000 1.018 188 N CA 1.648 54.879 53.050 0.301 0.000 0.876 188 N CB -0.344 38.274 38.487 0.218 0.000 0.972 188 N HN 0.456 nan 8.380 nan 0.000 0.434 189 K N 1.110 121.619 120.400 0.182 0.000 2.002 189 K HA -0.151 4.167 4.320 -0.004 0.000 0.209 189 K C 2.003 178.699 176.600 0.160 0.000 1.048 189 K CA 1.737 58.109 56.287 0.141 0.000 0.930 189 K CB -1.207 31.368 32.500 0.125 0.000 0.714 189 K HN 0.397 nan 8.250 nan 0.000 0.438 190 Q N -0.503 119.430 119.800 0.222 0.000 2.084 190 Q HA -0.130 4.208 4.340 -0.004 0.000 0.202 190 Q C 2.264 178.446 176.000 0.303 0.000 0.978 190 Q CA 1.682 57.645 55.803 0.266 0.000 0.844 190 Q CB -0.228 28.718 28.738 0.347 0.000 0.898 190 Q HN 0.484 nan 8.270 nan 0.000 0.426 191 L N 0.708 122.161 121.223 0.385 0.000 2.013 191 L HA -0.211 4.127 4.340 -0.004 0.000 0.212 191 L C 2.226 179.157 176.870 0.102 0.000 1.073 191 L CA 2.410 57.399 54.840 0.248 0.000 0.753 191 L CB -0.833 41.178 42.059 -0.081 0.000 0.890 191 L HN 0.263 nan 8.230 nan 0.000 0.432 192 A N -0.451 122.417 122.820 0.079 0.000 1.865 192 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 192 A C 2.488 180.104 177.584 0.054 0.000 1.191 192 A CA 2.194 54.258 52.037 0.045 0.000 0.623 192 A CB -1.394 17.631 19.000 0.041 0.000 0.826 192 A HN 0.635 nan 8.150 nan 0.000 0.444 193 A N -1.197 121.672 122.820 0.081 0.000 1.892 193 A HA -0.139 4.178 4.320 -0.004 0.000 0.218 193 A C 2.064 179.714 177.584 0.111 0.000 1.188 193 A CA 1.923 54.008 52.037 0.080 0.000 0.631 193 A CB -0.776 18.274 19.000 0.083 0.000 0.822 193 A HN 0.642 nan 8.150 nan 0.000 0.447 194 F N 0.894 120.769 119.950 -0.125 0.000 2.134 194 F HA -0.098 4.427 4.527 -0.002 0.000 0.299 194 F C 2.070 177.770 175.800 -0.166 0.000 1.097 194 F CA 1.743 59.603 58.000 -0.234 0.000 1.264 194 F CB -0.493 38.169 39.000 -0.563 0.000 1.001 194 F HN 0.203 nan 8.300 nan 0.000 0.479 195 K N -0.058 120.274 120.400 -0.115 0.000 2.147 195 K HA -0.201 4.117 4.320 -0.004 0.000 0.205 195 K C 2.427 178.973 176.600 -0.090 0.000 1.049 195 K CA 1.560 57.764 56.287 -0.139 0.000 0.936 195 K CB -0.398 32.076 32.500 -0.043 0.000 0.722 195 K HN 0.281 nan 8.250 nan 0.000 0.446 196 R N 1.230 121.711 120.500 -0.032 0.000 2.083 196 R HA -0.101 4.236 4.340 -0.004 0.000 0.237 196 R C 2.348 178.636 176.300 -0.020 0.000 1.137 196 R CA 1.918 58.009 56.100 -0.016 0.000 0.951 196 R CB -1.624 28.682 30.300 0.011 0.000 0.851 196 R HN 0.040 nan 8.270 nan 0.000 0.434 197 V N 1.209 121.126 119.914 0.006 0.000 2.295 197 V HA -0.212 3.906 4.120 -0.004 0.000 0.246 197 V C 2.680 178.754 176.094 -0.034 0.000 1.049 197 V CA 2.002 64.322 62.300 0.032 0.000 1.024 197 V CB -0.504 31.408 31.823 0.149 0.000 0.648 197 V HN 0.523 nan 8.190 nan 0.000 0.447 198 L N 0.238 121.373 121.223 -0.147 0.000 2.079 198 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 198 L C 2.666 179.455 176.870 -0.135 0.000 1.081 198 L CA 1.609 56.324 54.840 -0.209 0.000 0.752 198 L CB -0.825 40.995 42.059 -0.399 0.000 0.896 198 L HN 0.364 nan 8.230 nan 0.000 0.433 199 A N -0.703 122.054 122.820 -0.105 0.000 2.019 199 A HA -0.224 4.094 4.320 -0.004 0.000 0.219 199 A C 2.180 179.722 177.584 -0.069 0.000 1.164 199 A CA 1.352 53.342 52.037 -0.078 0.000 0.644 199 A CB -0.364 18.601 19.000 -0.058 0.000 0.805 199 A HN 0.484 nan 8.150 nan 0.000 0.449 200 Q N -0.968 118.797 119.800 -0.058 0.000 2.432 200 Q HA 0.253 4.591 4.340 -0.004 0.000 0.205 200 Q C -0.136 175.822 176.000 -0.071 0.000 0.945 200 Q CA 0.169 55.943 55.803 -0.047 0.000 0.924 200 Q CB 0.046 28.772 28.738 -0.021 0.000 1.016 200 Q HN 0.602 nan 8.270 nan 0.000 0.503 201 L N 0.414 121.571 121.223 -0.111 0.000 2.313 201 L HA 0.478 4.816 4.340 -0.004 0.000 0.268 201 L C -2.180 174.500 176.870 -0.318 0.000 1.010 201 L CA -2.599 52.116 54.840 -0.208 0.000 0.814 201 L CB 0.925 42.886 42.059 -0.163 0.000 1.304 201 L HN -0.145 nan 8.230 nan 0.000 0.441 202 P HA 0.021 nan 4.420 nan 0.000 0.267 202 P C -0.640 176.439 177.300 -0.368 0.000 1.200 202 P CA -0.132 62.676 63.100 -0.487 0.000 0.772 202 P CB 0.187 31.458 31.700 -0.715 0.000 0.855 203 T N 1.972 116.409 114.554 -0.195 0.000 2.933 203 T HA 0.188 4.536 4.350 -0.004 0.000 0.306 203 T C 0.228 174.890 174.700 -0.063 0.000 1.045 203 T CA 0.349 62.386 62.100 -0.106 0.000 1.143 203 T CB -0.386 68.446 68.868 -0.061 0.000 1.003 203 T HN 0.615 nan 8.240 nan 0.000 0.540 204 C N 3.537 122.824 119.300 -0.021 0.000 3.292 204 C HA 0.344 4.802 4.460 -0.004 0.000 0.368 204 C C -0.631 174.382 174.990 0.039 0.000 1.141 204 C CA -1.197 57.844 59.018 0.038 0.000 1.194 204 C CB 1.040 28.862 27.740 0.138 0.000 1.533 204 C HN 1.016 nan 8.230 nan 0.000 0.532 205 K N 2.252 122.666 120.400 0.023 0.000 2.276 205 K HA 0.546 4.864 4.320 -0.004 0.000 0.259 205 K C -0.574 176.163 176.600 0.229 0.000 1.001 205 K CA -0.135 56.202 56.287 0.084 0.000 0.927 205 K CB 0.726 33.184 32.500 -0.069 0.000 0.969 205 K HN 0.499 nan 8.250 nan 0.000 0.490 206 V N 0.647 120.758 119.914 0.328 0.000 2.876 206 V HA 0.349 4.466 4.120 -0.004 0.000 0.312 206 V C -0.787 175.464 176.094 0.262 0.000 1.085 206 V CA -0.791 61.610 62.300 0.169 0.000 0.945 206 V CB 2.019 33.625 31.823 -0.362 0.000 1.017 206 V HN 0.771 nan 8.190 nan 0.000 0.428 207 S N 1.842 117.662 115.700 0.200 0.000 2.571 207 S HA 0.757 5.225 4.470 -0.004 0.000 0.284 207 S C -0.615 174.191 174.600 0.343 0.000 1.128 207 S CA -0.206 58.109 58.200 0.192 0.000 0.970 207 S CB 1.428 64.600 63.200 -0.047 0.000 1.039 207 S HN 0.684 nan 8.310 nan 0.000 0.485 208 F N 3.153 123.236 119.950 0.222 0.000 2.533 208 F HA 0.567 5.092 4.527 -0.003 0.000 0.313 208 F C 0.449 176.388 175.800 0.232 0.000 0.834 208 F CA 0.545 58.705 58.000 0.266 0.000 1.061 208 F CB -0.168 39.145 39.000 0.522 0.000 0.915 208 F HN 0.659 nan 8.300 nan 0.000 0.693 209 A N 2.496 125.466 122.820 0.250 0.000 2.328 209 A HA 0.511 4.828 4.320 -0.004 0.000 0.284 209 A C 0.001 177.576 177.584 -0.014 0.000 1.160 209 A CA -0.283 51.774 52.037 0.034 0.000 0.818 209 A CB -0.132 18.946 19.000 0.130 0.000 1.087 209 A HN 0.488 nan 8.150 nan 0.000 0.504 210 N N 1.737 120.404 118.700 -0.055 0.000 2.531 210 N HA 0.193 4.931 4.740 -0.004 0.000 0.301 210 N C 0.980 176.451 175.510 -0.065 0.000 1.310 210 N CA 0.048 53.084 53.050 -0.023 0.000 0.949 210 N CB -0.522 37.995 38.487 0.050 0.000 1.111 210 N HN 0.289 nan 8.380 nan 0.000 0.565 211 S N -1.038 114.638 115.700 -0.040 0.000 2.359 211 S HA -0.090 4.378 4.470 -0.004 0.000 0.223 211 S C 1.863 176.428 174.600 -0.058 0.000 1.039 211 S CA 1.682 59.848 58.200 -0.057 0.000 1.042 211 S CB -1.255 61.932 63.200 -0.021 0.000 0.915 211 S HN 0.782 nan 8.310 nan 0.000 0.439 212 G N 1.090 109.840 108.800 -0.083 0.000 2.446 212 G HA2 -0.106 3.851 3.960 -0.004 0.000 0.217 212 G HA3 -0.106 3.851 3.960 -0.004 0.000 0.217 212 G C 1.438 176.344 174.900 0.010 0.000 1.168 212 G CA 1.014 46.038 45.100 -0.125 0.000 0.771 212 G HN 0.583 nan 8.290 nan 0.000 0.551 213 G N 0.789 109.533 108.800 -0.092 0.000 2.448 213 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.219 213 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.219 213 G C 1.721 176.586 174.900 -0.058 0.000 1.127 213 G CA 0.621 45.623 45.100 -0.163 0.000 0.766 213 G HN 0.455 nan 8.290 nan 0.000 0.552 214 I N -0.344 120.141 120.570 -0.142 0.000 2.423 214 I HA -0.093 4.075 4.170 -0.004 0.000 0.254 214 I C 1.231 177.169 176.117 -0.298 0.000 1.151 214 I CA 0.731 61.836 61.300 -0.326 0.000 1.421 214 I CB -0.069 37.512 38.000 -0.698 0.000 1.079 214 I HN 0.068 nan 8.210 nan 0.000 0.431 215 F N -0.136 119.865 119.950 0.085 0.000 2.660 215 F HA 0.234 4.759 4.527 -0.003 0.000 0.297 215 F C 1.306 177.198 175.800 0.154 0.000 1.132 215 F CA 0.222 58.312 58.000 0.150 0.000 1.372 215 F CB -0.166 38.904 39.000 0.117 0.000 1.003 215 F HN -0.069 nan 8.300 nan 0.000 0.524 216 L N -0.313 121.000 121.223 0.150 0.000 2.693 216 L HA 0.481 4.819 4.340 -0.004 0.000 0.235 216 L C 0.761 177.636 176.870 0.008 0.000 1.127 216 L CA 0.013 54.793 54.840 -0.100 0.000 0.914 216 L CB 0.011 41.664 42.059 -0.677 0.000 1.193 216 L HN 0.244 nan 8.230 nan 0.000 0.502 217 G N -0.045 108.831 108.800 0.128 0.000 2.539 217 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.686 217 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.686 217 G C 0.365 175.108 174.900 -0.261 0.000 1.258 217 G CA -0.141 44.983 45.100 0.040 0.000 0.846 217 G HN 0.076 nan 8.290 nan 0.000 0.647 218 S N -1.005 114.358 115.700 -0.561 0.000 2.522 218 S HA 0.012 4.480 4.470 -0.004 0.000 0.227 218 S C 1.587 175.739 174.600 -0.747 0.000 0.986 218 S CA 1.642 59.076 58.200 -1.277 0.000 0.929 218 S CB -0.094 62.657 63.200 -0.749 0.000 0.769 218 S HN 1.000 nan 8.310 nan 0.000 0.529 219 D N 0.303 120.479 120.400 -0.373 0.000 2.363 219 D HA 0.003 4.641 4.640 -0.004 0.000 0.220 219 D C 0.875 176.899 176.300 -0.461 0.000 0.994 219 D CA 0.305 54.067 54.000 -0.395 0.000 0.890 219 D CB -0.776 39.824 40.800 -0.332 0.000 0.906 219 D HN 0.557 nan 8.370 nan 0.000 0.530 220 F N -0.456 119.392 119.950 -0.170 0.000 2.797 220 F HA 0.112 4.637 4.527 -0.003 0.000 0.302 220 F C 1.089 177.126 175.800 0.395 0.000 1.130 220 F CA -0.066 58.048 58.000 0.189 0.000 1.387 220 F CB 0.092 39.221 39.000 0.214 0.000 1.107 220 F HN -0.110 nan 8.300 nan 0.000 0.577 221 Y N -1.024 119.365 120.300 0.148 0.000 2.269 221 Y HA 0.044 4.592 4.550 -0.003 0.000 0.294 221 Y C 1.450 177.533 175.900 0.304 0.000 1.120 221 Y CA -0.572 57.638 58.100 0.184 0.000 1.159 221 Y CB -1.109 37.394 38.460 0.071 0.000 1.024 221 Y HN -0.055 nan 8.280 nan 0.000 0.532 222 F N 0.114 120.238 119.950 0.289 0.000 3.078 222 F HA -0.456 4.069 4.527 -0.004 0.000 0.250 222 F C 1.650 177.571 175.800 0.201 0.000 1.463 222 F CA 1.719 59.838 58.000 0.199 0.000 1.788 222 F CB -1.067 38.055 39.000 0.204 0.000 0.886 222 F HN 0.030 nan 8.300 nan 0.000 0.305 223 D N -0.381 120.306 120.400 0.479 0.000 2.423 223 D HA 0.281 4.919 4.640 -0.004 0.000 0.208 223 D C -0.203 176.280 176.300 0.305 0.000 1.068 223 D CA 0.664 54.883 54.000 0.364 0.000 0.860 223 D CB 1.063 42.111 40.800 0.413 0.000 0.992 223 D HN 0.113 nan 8.370 nan 0.000 0.504 224 L N 1.357 122.723 121.223 0.237 0.000 2.614 224 L HA 0.213 4.550 4.340 -0.004 0.000 0.264 224 L C -0.963 175.955 176.870 0.080 0.000 0.940 224 L CA -0.842 54.040 54.840 0.070 0.000 0.903 224 L CB 1.892 43.800 42.059 -0.252 0.000 1.306 224 L HN -0.204 nan 8.230 nan 0.000 0.410 225 V N 2.339 122.272 119.914 0.032 0.000 2.966 225 V HA 0.740 4.857 4.120 -0.004 0.000 0.317 225 V C -0.194 175.890 176.094 -0.017 0.000 1.070 225 V CA -0.635 61.664 62.300 -0.001 0.000 1.008 225 V CB 1.849 33.604 31.823 -0.112 0.000 1.070 225 V HN 0.808 nan 8.190 nan 0.000 0.457 226 R N 2.225 122.695 120.500 -0.049 0.000 2.585 226 R HA 0.399 4.737 4.340 -0.004 0.000 0.278 226 R C -2.886 173.375 176.300 -0.065 0.000 1.663 226 R CA -1.339 54.718 56.100 -0.072 0.000 1.592 226 R CB 1.345 31.485 30.300 -0.266 0.000 1.200 226 R HN 0.629 nan 8.270 nan 0.000 0.611 227 P HA 0.172 nan 4.420 nan 0.000 0.285 227 P C -0.196 177.032 177.300 -0.119 0.000 1.259 227 P CA -0.023 63.020 63.100 -0.095 0.000 0.794 227 P CB 2.153 33.772 31.700 -0.135 0.000 0.940 228 G N 1.991 110.721 108.800 -0.116 0.000 2.531 228 G HA2 -0.009 3.949 3.960 -0.004 0.000 0.210 228 G HA3 -0.009 3.949 3.960 -0.004 0.000 0.210 228 G C 1.049 175.681 174.900 -0.447 0.000 1.547 228 G CA 0.024 44.965 45.100 -0.266 0.000 0.740 228 G HN 0.417 nan 8.290 nan 0.000 0.611 229 I N 2.122 122.623 120.570 -0.116 0.000 2.361 229 I HA -0.009 4.159 4.170 -0.004 0.000 0.251 229 I C 2.908 178.940 176.117 -0.142 0.000 1.133 229 I CA 1.550 62.806 61.300 -0.073 0.000 1.413 229 I CB -0.096 37.813 38.000 -0.151 0.000 1.073 229 I HN 0.212 nan 8.210 nan 0.000 0.424 230 A N 0.141 122.871 122.820 -0.150 0.000 1.933 230 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 230 A C 2.263 179.725 177.584 -0.203 0.000 1.175 230 A CA 1.718 53.684 52.037 -0.119 0.000 0.628 230 A CB -0.994 17.989 19.000 -0.028 0.000 0.814 230 A HN 0.495 nan 8.150 nan 0.000 0.444 231 L N -1.946 119.035 121.223 -0.404 0.000 2.079 231 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 231 L C 1.561 178.139 176.870 -0.486 0.000 1.081 231 L CA 1.116 55.636 54.840 -0.533 0.000 0.752 231 L CB -0.587 40.915 42.059 -0.928 0.000 0.896 231 L HN 0.519 nan 8.230 nan 0.000 0.433 232 Y N -0.148 120.091 120.300 -0.102 0.000 2.537 232 Y HA 0.347 4.895 4.550 -0.003 0.000 0.303 232 Y C 1.576 177.448 175.900 -0.047 0.000 1.176 232 Y CA -0.188 57.868 58.100 -0.073 0.000 1.273 232 Y CB -0.425 37.979 38.460 -0.094 0.000 1.110 232 Y HN 0.208 nan 8.280 nan 0.000 0.518 233 G N -0.238 108.568 108.800 0.010 0.000 2.132 233 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.234 233 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.234 233 G C -0.495 174.400 174.900 -0.008 0.000 0.989 233 G CA 0.071 45.174 45.100 0.004 0.000 0.676 233 G HN 0.153 nan 8.290 nan 0.000 0.522 234 V N 1.401 121.303 119.914 -0.021 0.000 2.350 234 V HA 0.346 4.464 4.120 -0.004 0.000 0.285 234 V C 0.237 176.292 176.094 -0.066 0.000 1.014 234 V CA -1.130 61.152 62.300 -0.030 0.000 0.831 234 V CB 1.738 33.550 31.823 -0.019 0.000 1.000 234 V HN 0.382 nan 8.190 nan 0.000 0.433 235 D N 8.033 128.380 120.400 -0.089 0.000 2.434 235 D HA 0.073 4.711 4.640 -0.004 0.000 0.252 235 D C -1.302 174.901 176.300 -0.161 0.000 1.185 235 D CA -1.021 52.879 54.000 -0.167 0.000 0.886 235 D CB 2.039 42.725 40.800 -0.190 0.000 1.148 235 D HN 0.297 nan 8.370 nan 0.000 0.483 236 P HA -0.090 nan 4.420 nan 0.000 0.226 236 P C 0.399 177.522 177.300 -0.294 0.000 1.153 236 P CA 0.878 63.830 63.100 -0.247 0.000 0.777 236 P CB 0.318 31.838 31.700 -0.300 0.000 0.794 237 H N -1.264 117.763 119.070 -0.071 0.000 2.592 237 H HA 0.320 4.874 4.556 -0.004 0.000 0.279 237 H C 1.375 176.669 175.328 -0.057 0.000 1.089 237 H CA 0.255 56.269 56.048 -0.058 0.000 1.150 237 H CB -0.121 29.596 29.762 -0.075 0.000 1.575 237 H HN 0.119 nan 8.280 nan 0.000 0.547 238 G N 1.521 110.329 108.800 0.014 0.000 2.296 238 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.282 238 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.282 238 G C 0.611 175.518 174.900 0.012 0.000 1.014 238 G CA 0.824 45.930 45.100 0.009 0.000 0.812 238 G HN 0.737 nan 8.290 nan 0.000 0.508 239 K N -0.247 120.142 120.400 -0.017 0.000 2.326 239 K HA 0.639 4.957 4.320 -0.004 0.000 0.275 239 K C -0.066 176.540 176.600 0.011 0.000 1.018 239 K CA 0.396 56.669 56.287 -0.023 0.000 0.962 239 K CB 0.697 33.145 32.500 -0.086 0.000 0.953 239 K HN 1.401 nan 8.250 nan 0.000 0.475 240 H N 1.675 120.707 119.070 -0.064 0.000 2.877 240 H HA 0.538 5.092 4.556 -0.003 0.000 0.347 240 H C -2.232 173.068 175.328 -0.047 0.000 1.042 240 H CA -1.351 54.662 56.048 -0.059 0.000 1.276 240 H CB 1.465 31.200 29.762 -0.046 0.000 1.681 240 H HN 0.733 nan 8.280 nan 0.000 0.521 241 P HA 0.327 nan 4.420 nan 0.000 0.276 241 P C -0.755 176.385 177.300 -0.267 0.000 1.261 241 P CA -0.624 62.066 63.100 -0.684 0.000 0.800 241 P CB 1.641 33.022 31.700 -0.531 0.000 1.066 242 T N -0.385 114.062 114.554 -0.178 0.000 2.909 242 T HA 0.452 4.799 4.350 -0.004 0.000 0.299 242 T C -1.978 172.655 174.700 -0.112 0.000 1.073 242 T CA -1.354 60.653 62.100 -0.155 0.000 0.999 242 T CB 1.212 69.993 68.868 -0.146 0.000 1.098 242 T HN 0.309 nan 8.240 nan 0.000 0.477 243 P HA 0.227 nan 4.420 nan 0.000 0.236 243 P C 0.160 177.436 177.300 -0.040 0.000 1.177 243 P CA 0.085 63.154 63.100 -0.050 0.000 0.773 243 P CB 0.105 31.797 31.700 -0.014 0.000 0.878 244 L N 0.849 122.037 121.223 -0.059 0.000 2.367 244 L HA 0.192 4.530 4.340 -0.004 0.000 0.275 244 L C 0.826 177.676 176.870 -0.034 0.000 1.129 244 L CA -0.120 54.693 54.840 -0.044 0.000 0.839 244 L CB 0.332 42.354 42.059 -0.061 0.000 1.133 244 L HN -0.164 nan 8.230 nan 0.000 0.453 245 K N 2.510 122.897 120.400 -0.022 0.000 2.156 245 K HA 0.663 4.981 4.320 -0.004 0.000 0.254 245 K C -0.309 176.286 176.600 -0.008 0.000 0.950 245 K CA -0.850 55.428 56.287 -0.015 0.000 0.849 245 K CB 1.813 34.306 32.500 -0.011 0.000 1.100 245 K HN 0.634 nan 8.250 nan 0.000 0.434 246 A N 1.190 124.003 122.820 -0.010 0.000 2.498 246 A HA 0.135 4.453 4.320 -0.004 0.000 0.239 246 A C 0.928 178.517 177.584 0.009 0.000 1.068 246 A CA -0.235 51.800 52.037 -0.003 0.000 0.766 246 A CB 0.082 19.070 19.000 -0.019 0.000 1.003 246 A HN 0.697 nan 8.150 nan 0.000 0.497 247 V N 0.714 120.647 119.914 0.031 0.000 3.604 247 V HA 0.433 4.551 4.120 -0.004 0.000 0.277 247 V C 0.334 176.445 176.094 0.027 0.000 1.399 247 V CA 0.543 62.870 62.300 0.046 0.000 1.034 247 V CB -0.295 31.588 31.823 0.100 0.000 0.824 247 V HN 0.838 nan 8.190 nan 0.000 0.439 248 V N 1.295 121.217 119.914 0.014 0.000 2.709 248 V HA 0.667 4.785 4.120 -0.004 0.000 0.308 248 V C -0.908 175.167 176.094 -0.031 0.000 1.062 248 V CA -0.615 61.675 62.300 -0.015 0.000 0.901 248 V CB 2.012 33.832 31.823 -0.006 0.000 1.003 248 V HN 0.577 nan 8.190 nan 0.000 0.425 249 K N 4.547 124.907 120.400 -0.068 0.000 2.324 249 K HA 0.821 5.139 4.320 -0.004 0.000 0.253 249 K C -1.952 174.576 176.600 -0.120 0.000 0.932 249 K CA -0.579 55.664 56.287 -0.072 0.000 0.799 249 K CB 2.210 34.663 32.500 -0.079 0.000 1.154 249 K HN 0.533 nan 8.250 nan 0.000 0.425 250 V N 3.550 123.404 119.914 -0.100 0.000 2.531 250 V HA 0.408 4.526 4.120 -0.004 0.000 0.301 250 V C -0.920 175.112 176.094 -0.103 0.000 1.034 250 V CA -0.718 61.472 62.300 -0.183 0.000 0.865 250 V CB 1.626 33.321 31.823 -0.213 0.000 0.995 250 V HN 0.873 nan 8.190 nan 0.000 0.424 251 E N 2.345 122.507 120.200 -0.064 0.000 2.343 251 E HA 0.877 5.225 4.350 -0.004 0.000 0.270 251 E C -0.784 175.977 176.600 0.269 0.000 0.895 251 E CA -0.767 55.697 56.400 0.106 0.000 0.767 251 E CB 2.702 32.469 29.700 0.112 0.000 1.248 251 E HN 0.847 nan 8.360 nan 0.000 0.440 252 A N 1.760 124.768 122.820 0.313 0.000 2.539 252 A HA 0.432 4.750 4.320 -0.004 0.000 0.296 252 A C -1.193 176.345 177.584 -0.076 0.000 1.073 252 A CA -0.644 51.506 52.037 0.187 0.000 0.700 252 A CB 1.773 20.783 19.000 0.018 0.000 1.296 252 A HN 0.566 nan 8.150 nan 0.000 0.405 253 Q N 0.636 120.122 119.800 -0.523 0.000 2.299 253 Q HA 0.496 4.833 4.340 -0.004 0.000 0.246 253 Q C -0.750 174.990 176.000 -0.433 0.000 0.935 253 Q CA -0.421 54.872 55.803 -0.849 0.000 0.887 253 Q CB 1.056 29.159 28.738 -1.060 0.000 1.223 253 Q HN 0.578 nan 8.270 nan 0.000 0.439 254 V N 6.166 125.843 119.914 -0.394 0.000 2.479 254 V HA -0.063 4.055 4.120 -0.004 0.000 0.281 254 V C 1.255 177.198 176.094 -0.251 0.000 1.031 254 V CA 0.419 62.551 62.300 -0.280 0.000 1.038 254 V CB 0.450 32.111 31.823 -0.271 0.000 0.981 254 V HN 0.884 nan 8.190 nan 0.000 0.478 255 L N 3.778 124.882 121.223 -0.198 0.000 2.068 255 L HA 0.071 4.409 4.340 -0.004 0.000 0.204 255 L C 1.040 177.831 176.870 -0.132 0.000 1.076 255 L CA 1.116 55.861 54.840 -0.158 0.000 0.753 255 L CB -0.042 41.938 42.059 -0.132 0.000 0.910 255 L HN 0.893 nan 8.230 nan 0.000 0.439 256 Q N -1.906 117.817 119.800 -0.127 0.000 2.578 256 Q HA 0.364 4.702 4.340 -0.004 0.000 0.284 256 Q C -1.496 174.439 176.000 -0.109 0.000 0.960 256 Q CA -0.692 55.048 55.803 -0.106 0.000 0.809 256 Q CB 1.841 30.530 28.738 -0.081 0.000 1.462 256 Q HN -0.177 nan 8.270 nan 0.000 0.392 257 S N 0.471 116.116 115.700 -0.091 0.000 2.565 257 S HA 0.741 5.209 4.470 -0.004 0.000 0.290 257 S C -0.839 173.740 174.600 -0.037 0.000 1.150 257 S CA -0.797 57.358 58.200 -0.075 0.000 1.058 257 S CB 0.949 64.104 63.200 -0.074 0.000 1.032 257 S HN 0.624 nan 8.310 nan 0.000 0.510 258 R N 0.817 121.307 120.500 -0.018 0.000 2.808 258 R HA 0.645 4.983 4.340 -0.004 0.000 0.272 258 R C -1.815 174.536 176.300 0.085 0.000 0.995 258 R CA -0.795 55.318 56.100 0.022 0.000 0.917 258 R CB 0.975 31.267 30.300 -0.013 0.000 1.217 258 R HN 0.505 nan 8.270 nan 0.000 0.471 259 F N 3.945 123.872 119.950 -0.038 0.000 2.444 259 F HA 0.579 5.104 4.527 -0.004 0.000 0.342 259 F C -0.749 175.039 175.800 -0.020 0.000 1.121 259 F CA -0.992 56.992 58.000 -0.028 0.000 0.997 259 F CB 1.219 40.204 39.000 -0.026 0.000 1.130 259 F HN 0.576 nan 8.300 nan 0.000 0.454 260 I N 1.791 121.980 120.570 -0.634 0.000 2.785 260 I HA 0.565 4.733 4.170 -0.004 0.000 0.302 260 I C -0.809 174.892 176.117 -0.694 0.000 1.069 260 I CA -1.124 59.889 61.300 -0.478 0.000 1.045 260 I CB 1.659 39.524 38.000 -0.225 0.000 1.236 260 I HN 0.317 nan 8.210 nan 0.000 0.429 261 D N 2.484 122.671 120.400 -0.356 0.000 2.363 261 D HA 0.375 5.013 4.640 -0.004 0.000 0.240 261 D C 0.351 176.537 176.300 -0.190 0.000 1.236 261 D CA 0.150 54.009 54.000 -0.235 0.000 0.927 261 D CB 0.974 41.723 40.800 -0.085 0.000 1.150 261 D HN 0.804 nan 8.370 nan 0.000 0.458 262 A N -0.401 122.343 122.820 -0.126 0.000 2.466 262 A HA 0.471 4.789 4.320 -0.004 0.000 0.238 262 A C 1.249 178.784 177.584 -0.083 0.000 1.074 262 A CA 0.394 52.374 52.037 -0.095 0.000 0.774 262 A CB -0.264 18.697 19.000 -0.065 0.000 1.015 262 A HN 0.932 nan 8.150 nan 0.000 0.498 263 G N -0.139 108.608 108.800 -0.088 0.000 2.198 263 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.257 263 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.257 263 G C -0.186 174.672 174.900 -0.070 0.000 1.042 263 G CA 0.299 45.352 45.100 -0.079 0.000 0.791 263 G HN 0.727 nan 8.290 nan 0.000 0.502 264 I N 1.140 121.666 120.570 -0.074 0.000 2.465 264 I HA 0.379 4.547 4.170 -0.004 0.000 0.291 264 I C -2.034 174.064 176.117 -0.031 0.000 1.014 264 I CA -2.668 58.599 61.300 -0.054 0.000 1.093 264 I CB 1.845 39.806 38.000 -0.065 0.000 1.267 264 I HN -0.092 nan 8.210 nan 0.000 0.431 265 P HA 0.260 nan 4.420 nan 0.000 0.274 265 P C -0.779 176.542 177.300 0.036 0.000 1.231 265 P CA -0.248 62.856 63.100 0.006 0.000 0.790 265 P CB 1.537 33.229 31.700 -0.014 0.000 0.951 266 V N 1.540 121.510 119.914 0.095 0.000 2.483 266 V HA 0.666 4.784 4.120 -0.004 0.000 0.297 266 V C 0.576 176.666 176.094 -0.007 0.000 1.027 266 V CA 0.296 62.631 62.300 0.059 0.000 0.855 266 V CB 0.653 32.553 31.823 0.128 0.000 0.995 266 V HN 1.129 nan 8.190 nan 0.000 0.424 267 G N 3.871 112.618 108.800 -0.089 0.000 2.796 267 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.571 267 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.571 267 G C -0.748 174.061 174.900 -0.153 0.000 1.370 267 G CA -0.712 44.297 45.100 -0.152 0.000 0.856 267 G HN 0.670 nan 8.290 nan 0.000 0.538 268 Y N 1.520 121.782 120.300 -0.062 0.000 2.712 268 Y HA 0.292 4.840 4.550 -0.004 0.000 0.333 268 Y C 2.049 177.794 175.900 -0.257 0.000 1.225 268 Y CA 1.325 59.377 58.100 -0.080 0.000 1.499 268 Y CB 0.395 38.891 38.460 0.061 0.000 1.288 268 Y HN 0.794 nan 8.280 nan 0.000 0.575 269 R N 0.426 120.952 120.500 0.044 0.000 3.951 269 R HA -0.281 4.057 4.340 -0.004 0.000 0.352 269 R C -0.343 175.914 176.300 -0.072 0.000 1.178 269 R CA 0.820 56.900 56.100 -0.033 0.000 0.949 269 R CB -2.147 28.123 30.300 -0.050 0.000 1.452 269 R HN 0.938 nan 8.270 nan 0.000 0.540 270 E N -0.473 119.688 120.200 -0.065 0.000 2.199 270 E HA -0.261 4.087 4.350 -0.004 0.000 0.208 270 E C 0.811 177.391 176.600 -0.033 0.000 1.310 270 E CA 0.739 57.117 56.400 -0.038 0.000 0.709 270 E CB -0.975 28.712 29.700 -0.022 0.000 1.127 270 E HN 0.727 nan 8.360 nan 0.000 0.354 271 S N -0.328 115.327 115.700 -0.075 0.000 2.515 271 S HA -0.010 4.457 4.470 -0.004 0.000 0.231 271 S C 0.290 174.973 174.600 0.138 0.000 0.987 271 S CA 0.352 58.557 58.200 0.008 0.000 0.936 271 S CB 0.047 63.243 63.200 -0.007 0.000 0.766 271 S HN 0.396 nan 8.310 nan 0.000 0.528 272 F N 1.387 121.310 119.950 -0.045 0.000 2.574 272 F HA 0.644 5.169 4.527 -0.004 0.000 0.313 272 F C -1.345 174.430 175.800 -0.041 0.000 1.130 272 F CA -1.180 56.803 58.000 -0.027 0.000 0.936 272 F CB 1.690 40.680 39.000 -0.016 0.000 1.219 272 F HN -0.083 nan 8.300 nan 0.000 0.445 273 M N 4.768 124.069 119.600 -0.498 0.000 2.243 273 M HA 0.269 4.747 4.480 -0.004 0.000 0.324 273 M C -0.177 175.767 176.300 -0.593 0.000 1.031 273 M CA -0.719 54.362 55.300 -0.364 0.000 0.949 273 M CB 1.525 33.979 32.600 -0.244 0.000 1.615 273 M HN 0.719 nan 8.290 nan 0.000 0.430 274 T N 0.215 114.607 114.554 -0.270 0.000 2.934 274 T HA 0.183 4.531 4.350 -0.004 0.000 0.306 274 T C 1.082 175.665 174.700 -0.195 0.000 1.042 274 T CA -0.275 61.718 62.100 -0.180 0.000 1.145 274 T CB 0.571 69.410 68.868 -0.048 0.000 0.982 274 T HN 0.866 nan 8.240 nan 0.000 0.544 275 R N 2.498 122.896 120.500 -0.170 0.000 2.300 275 R HA 0.212 4.550 4.340 -0.004 0.000 0.199 275 R C 0.809 177.066 176.300 -0.073 0.000 0.920 275 R CA -0.402 55.625 56.100 -0.122 0.000 1.046 275 R CB 0.135 30.370 30.300 -0.108 0.000 0.984 275 R HN 0.836 nan 8.270 nan 0.000 0.493 276 R N -0.677 119.785 120.500 -0.063 0.000 2.716 276 R HA 0.471 4.809 4.340 -0.004 0.000 0.271 276 R C -3.270 172.984 176.300 -0.076 0.000 1.028 276 R CA -2.307 53.767 56.100 -0.044 0.000 0.883 276 R CB 0.676 30.967 30.300 -0.016 0.000 1.250 276 R HN -0.214 nan 8.270 nan 0.000 0.465 277 P HA 0.105 nan 4.420 nan 0.000 0.264 277 P C -1.019 176.166 177.300 -0.191 0.000 1.193 277 P CA 0.224 63.203 63.100 -0.201 0.000 0.763 277 P CB 0.869 32.573 31.700 0.006 0.000 0.810 278 S N 1.374 116.851 115.700 -0.372 0.000 2.536 278 S HA 0.525 4.992 4.470 -0.004 0.000 0.287 278 S C -0.651 173.852 174.600 -0.162 0.000 1.101 278 S CA -0.617 57.481 58.200 -0.170 0.000 0.950 278 S CB 1.490 64.640 63.200 -0.085 0.000 1.056 278 S HN 0.244 nan 8.310 nan 0.000 0.481 279 T N 3.293 117.848 114.554 0.002 0.000 2.743 279 T HA 0.537 4.884 4.350 -0.004 0.000 0.292 279 T C -0.342 174.341 174.700 -0.028 0.000 0.972 279 T CA -0.403 61.721 62.100 0.040 0.000 0.967 279 T CB 0.004 68.926 68.868 0.090 0.000 0.926 279 T HN 0.336 nan 8.240 nan 0.000 0.459 280 L N 2.123 123.316 121.223 -0.050 0.000 2.322 280 L HA 0.907 5.244 4.340 -0.004 0.000 0.269 280 L C 0.115 176.926 176.870 -0.098 0.000 1.012 280 L CA -1.311 53.479 54.840 -0.084 0.000 0.815 280 L CB 1.578 43.580 42.059 -0.094 0.000 1.295 280 L HN 0.635 nan 8.230 nan 0.000 0.438 281 A N 0.507 123.251 122.820 -0.126 0.000 2.386 281 A HA 0.784 5.101 4.320 -0.004 0.000 0.311 281 A C -0.657 176.844 177.584 -0.139 0.000 1.068 281 A CA -0.438 51.512 52.037 -0.145 0.000 0.743 281 A CB 1.649 20.533 19.000 -0.194 0.000 1.258 281 A HN 0.615 nan 8.150 nan 0.000 0.429 282 T N 3.242 117.715 114.554 -0.135 0.000 2.771 282 T HA 0.523 4.871 4.350 -0.004 0.000 0.281 282 T C -0.200 174.415 174.700 -0.142 0.000 0.982 282 T CA -0.216 61.807 62.100 -0.128 0.000 0.978 282 T CB 0.491 69.291 68.868 -0.113 0.000 0.930 282 T HN 0.414 nan 8.240 nan 0.000 0.447 283 I N 2.264 122.753 120.570 -0.136 0.000 2.460 283 I HA 0.300 4.468 4.170 -0.004 0.000 0.298 283 I C 1.154 177.192 176.117 -0.132 0.000 0.989 283 I CA -0.735 60.477 61.300 -0.147 0.000 1.173 283 I CB 1.619 39.533 38.000 -0.144 0.000 1.338 283 I HN 0.571 nan 8.210 nan 0.000 0.456 284 S N 6.384 121.999 115.700 -0.141 0.000 3.227 284 S HA 0.326 4.793 4.470 -0.004 0.000 0.249 284 S C -0.087 174.468 174.600 -0.076 0.000 1.322 284 S CA -0.133 57.998 58.200 -0.115 0.000 1.253 284 S CB -0.950 62.166 63.200 -0.141 0.000 1.076 284 S HN 0.486 nan 8.310 nan 0.000 0.471 285 I N -0.021 120.501 120.570 -0.080 0.000 2.752 285 I HA 0.699 4.867 4.170 -0.004 0.000 0.295 285 I C -0.059 176.027 176.117 -0.051 0.000 1.219 285 I CA -0.491 60.776 61.300 -0.055 0.000 1.030 285 I CB 1.775 39.743 38.000 -0.053 0.000 1.259 285 I HN 0.334 nan 8.210 nan 0.000 0.423 286 G N 3.664 112.443 108.800 -0.035 0.000 3.021 286 G HA2 0.224 4.182 3.960 -0.004 0.000 0.290 286 G HA3 0.224 4.182 3.960 -0.004 0.000 0.290 286 G C -0.443 174.500 174.900 0.071 0.000 1.291 286 G CA 0.004 45.090 45.100 -0.023 0.000 0.834 286 G HN 0.702 nan 8.290 nan 0.000 0.564 287 Y N -1.041 119.336 120.300 0.129 0.000 2.421 287 Y HA 0.314 4.862 4.550 -0.004 0.000 0.292 287 Y C 2.478 178.416 175.900 0.064 0.000 1.136 287 Y CA 1.130 59.296 58.100 0.111 0.000 1.255 287 Y CB -0.810 37.693 38.460 0.072 0.000 0.991 287 Y HN 0.338 nan 8.280 nan 0.000 0.552 288 A N 0.717 123.490 122.820 -0.077 0.000 2.121 288 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 288 A C 1.558 179.118 177.584 -0.040 0.000 1.154 288 A CA 1.438 53.462 52.037 -0.022 0.000 0.679 288 A CB -0.594 18.336 19.000 -0.117 0.000 0.795 288 A HN 0.554 nan 8.150 nan 0.000 0.458 289 D N -1.198 119.167 120.400 -0.059 0.000 2.340 289 D HA 0.221 4.859 4.640 -0.004 0.000 0.220 289 D C 1.281 177.586 176.300 0.008 0.000 1.039 289 D CA 0.999 54.895 54.000 -0.172 0.000 0.866 289 D CB 0.285 40.904 40.800 -0.302 0.000 0.913 289 D HN 0.586 nan 8.370 nan 0.000 0.523 290 G N 0.827 109.711 108.800 0.140 0.000 2.176 290 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.232 290 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.232 290 G C -0.084 174.967 174.900 0.252 0.000 0.986 290 G CA -0.416 44.791 45.100 0.179 0.000 0.643 290 G HN 0.315 nan 8.290 nan 0.000 0.522 291 W N 1.898 123.268 121.300 0.116 0.000 2.368 291 W HA 0.427 5.085 4.660 -0.004 0.000 0.316 291 W C -2.069 174.525 176.519 0.125 0.000 1.375 291 W CA -1.606 55.814 57.345 0.125 0.000 1.261 291 W CB 0.817 30.350 29.460 0.121 0.000 1.298 291 W HN 0.050 nan 8.180 nan 0.000 0.539 292 P HA -0.026 nan 4.420 nan 0.000 0.267 292 P C 0.731 178.019 177.300 -0.021 0.000 1.205 292 P CA 0.527 63.533 63.100 -0.156 0.000 0.765 292 P CB 0.473 32.014 31.700 -0.266 0.000 0.828 293 R N 3.359 123.866 120.500 0.011 0.000 2.120 293 R HA -0.118 4.220 4.340 -0.004 0.000 0.234 293 R C 1.721 178.002 176.300 -0.033 0.000 1.123 293 R CA 1.022 57.133 56.100 0.017 0.000 0.975 293 R CB -0.511 29.706 30.300 -0.139 0.000 0.866 293 R HN 0.351 nan 8.270 nan 0.000 0.446 294 I N 0.956 121.487 120.570 -0.065 0.000 2.850 294 I HA -0.176 3.992 4.170 -0.004 0.000 0.266 294 I C 1.268 177.370 176.117 -0.024 0.000 1.257 294 I CA 1.077 62.341 61.300 -0.060 0.000 1.465 294 I CB 0.106 38.066 38.000 -0.067 0.000 1.091 294 I HN 0.232 nan 8.210 nan 0.000 0.467 295 L N -0.333 120.889 121.223 -0.002 0.000 2.610 295 L HA 0.042 4.380 4.340 -0.004 0.000 0.232 295 L C 1.040 177.966 176.870 0.092 0.000 1.149 295 L CA -0.144 54.727 54.840 0.052 0.000 0.872 295 L CB -0.650 41.460 42.059 0.085 0.000 0.992 295 L HN 0.042 nan 8.230 nan 0.000 0.447 296 S N 1.497 117.242 115.700 0.075 0.000 2.593 296 S HA -0.073 4.394 4.470 -0.004 0.000 0.300 296 S C 0.907 175.560 174.600 0.088 0.000 1.267 296 S CA -0.079 58.175 58.200 0.090 0.000 1.065 296 S CB 0.044 63.273 63.200 0.048 0.000 0.807 296 S HN 0.462 nan 8.310 nan 0.000 0.499 297 N N 1.023 119.771 118.700 0.080 0.000 2.693 297 N HA -0.198 4.540 4.740 -0.004 0.000 0.249 297 N C 0.525 176.076 175.510 0.068 0.000 1.119 297 N CA 1.644 54.736 53.050 0.072 0.000 0.717 297 N CB -0.499 38.073 38.487 0.142 0.000 1.071 297 N HN 0.807 nan 8.380 nan 0.000 0.555 298 K N -0.933 119.504 120.400 0.062 0.000 2.770 298 K HA 0.128 4.446 4.320 -0.004 0.000 0.195 298 K C 1.072 177.716 176.600 0.073 0.000 1.515 298 K CA 0.604 56.929 56.287 0.062 0.000 1.199 298 K CB 0.131 32.662 32.500 0.053 0.000 1.681 298 K HN 0.094 nan 8.250 nan 0.000 0.586 299 G N 0.288 109.149 108.800 0.101 0.000 2.563 299 G HA2 0.404 4.362 3.960 -0.004 0.000 0.283 299 G HA3 0.404 4.362 3.960 -0.004 0.000 0.283 299 G C -0.755 174.220 174.900 0.125 0.000 1.309 299 G CA -0.090 45.101 45.100 0.151 0.000 1.022 299 G HN 0.167 nan 8.290 nan 0.000 0.501 300 T N -1.130 113.523 114.554 0.166 0.000 2.900 300 T HA 0.563 4.911 4.350 -0.004 0.000 0.303 300 T C -0.414 174.359 174.700 0.121 0.000 1.142 300 T CA -0.280 61.867 62.100 0.078 0.000 1.007 300 T CB 1.703 70.605 68.868 0.056 0.000 1.156 300 T HN 1.084 nan 8.240 nan 0.000 0.490 301 V N -0.191 119.723 119.914 -0.001 0.000 3.074 301 V HA 0.842 4.960 4.120 -0.004 0.000 0.314 301 V C -1.992 174.068 176.094 -0.056 0.000 1.117 301 V CA -1.028 61.308 62.300 0.060 0.000 1.014 301 V CB 1.741 33.562 31.823 -0.004 0.000 1.057 301 V HN 0.823 nan 8.190 nan 0.000 0.438 302 Y N 1.865 122.216 120.300 0.084 0.000 2.393 302 Y HA 0.729 5.277 4.550 -0.003 0.000 0.341 302 Y C -0.754 175.246 175.900 0.167 0.000 0.988 302 Y CA -0.826 57.325 58.100 0.085 0.000 1.078 302 Y CB 2.187 40.660 38.460 0.022 0.000 1.203 302 Y HN 0.762 nan 8.280 nan 0.000 0.453 303 F N 4.327 124.343 119.950 0.110 0.000 2.434 303 F HA 0.383 4.908 4.527 -0.004 0.000 0.355 303 F C -0.008 175.885 175.800 0.156 0.000 1.115 303 F CA -1.518 56.548 58.000 0.110 0.000 1.010 303 F CB 0.293 39.332 39.000 0.066 0.000 1.234 303 F HN 0.761 nan 8.300 nan 0.000 0.439 304 N N 4.162 122.714 118.700 -0.247 0.000 2.725 304 N HA -0.204 4.534 4.740 -0.004 0.000 0.251 304 N C 0.992 176.309 175.510 -0.321 0.000 1.031 304 N CA 0.714 53.587 53.050 -0.295 0.000 0.720 304 N CB -1.029 37.182 38.487 -0.459 0.000 0.930 304 N HN 1.246 nan 8.380 nan 0.000 0.543 305 G N -1.382 107.124 108.800 -0.489 0.000 2.184 305 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.264 305 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.264 305 G C -0.166 174.537 174.900 -0.327 0.000 0.975 305 G CA 0.715 45.311 45.100 -0.840 0.000 0.642 305 G HN 0.712 nan 8.290 nan 0.000 0.536 306 H N 0.920 119.982 119.070 -0.013 0.000 2.562 306 H HA 0.504 5.058 4.556 -0.003 0.000 0.314 306 H C 0.718 175.963 175.328 -0.139 0.000 1.079 306 H CA 0.046 56.097 56.048 0.005 0.000 1.349 306 H CB 1.010 30.783 29.762 0.019 0.000 1.432 306 H HN 0.486 nan 8.280 nan 0.000 0.479 307 K N 3.533 123.795 120.400 -0.231 0.000 2.350 307 K HA 0.239 4.557 4.320 -0.004 0.000 0.279 307 K C -1.258 175.186 176.600 -0.259 0.000 1.027 307 K CA -0.265 55.645 56.287 -0.629 0.000 0.969 307 K CB 0.515 32.709 32.500 -0.509 0.000 0.954 307 K HN 0.351 nan 8.250 nan 0.000 0.474 308 L N 5.047 126.114 121.223 -0.261 0.000 2.381 308 L HA 0.458 4.796 4.340 -0.004 0.000 0.274 308 L C -2.362 174.435 176.870 -0.121 0.000 0.988 308 L CA -1.972 52.789 54.840 -0.132 0.000 0.824 308 L CB 2.012 44.014 42.059 -0.095 0.000 1.263 308 L HN 0.707 nan 8.230 nan 0.000 0.410 309 P HA 0.299 nan 4.420 nan 0.000 0.281 309 P C -0.436 176.808 177.300 -0.093 0.000 1.249 309 P CA -0.366 62.693 63.100 -0.070 0.000 0.810 309 P CB 1.056 32.727 31.700 -0.049 0.000 1.008 310 I N 1.946 122.481 120.570 -0.057 0.000 2.556 310 I HA 0.135 4.303 4.170 -0.004 0.000 0.284 310 I C 0.689 176.707 176.117 -0.165 0.000 1.114 310 I CA -0.240 61.017 61.300 -0.072 0.000 1.418 310 I CB 0.636 38.652 38.000 0.026 0.000 1.394 310 I HN 0.140 nan 8.210 nan 0.000 0.552 311 V N 2.746 122.487 119.914 -0.289 0.000 2.735 311 V HA 0.995 5.113 4.120 -0.004 0.000 0.310 311 V C 0.232 176.102 176.094 -0.373 0.000 1.061 311 V CA -0.242 61.701 62.300 -0.595 0.000 0.913 311 V CB 0.879 31.956 31.823 -1.243 0.000 1.005 311 V HN 1.126 nan 8.190 nan 0.000 0.428 312 G N 2.547 111.214 108.800 -0.222 0.000 2.796 312 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.226 312 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.226 312 G C -0.415 174.590 174.900 0.176 0.000 1.381 312 G CA 0.125 45.242 45.100 0.029 0.000 0.867 312 G HN 1.369 nan 8.290 nan 0.000 0.552 313 H N -0.744 118.369 119.070 0.071 0.000 2.764 313 H HA 0.314 4.868 4.556 -0.004 0.000 0.341 313 H C 1.103 176.508 175.328 0.128 0.000 1.072 313 H CA -0.400 55.723 56.048 0.125 0.000 1.444 313 H CB 0.645 30.533 29.762 0.210 0.000 1.458 313 H HN 0.391 nan 8.280 nan 0.000 0.572 314 I N 2.690 123.415 120.570 0.259 0.000 2.618 314 I HA -0.086 4.082 4.170 -0.004 0.000 0.284 314 I C 0.560 176.893 176.117 0.361 0.000 1.146 314 I CA 0.473 61.925 61.300 0.254 0.000 1.425 314 I CB 0.644 38.812 38.000 0.279 0.000 1.383 314 I HN 0.558 nan 8.210 nan 0.000 0.562 315 S N 5.604 121.444 115.700 0.234 0.000 2.758 315 S HA 0.291 4.759 4.470 -0.004 0.000 0.292 315 S C 0.890 175.316 174.600 -0.291 0.000 1.131 315 S CA -0.812 57.511 58.200 0.205 0.000 0.997 315 S CB 1.550 64.816 63.200 0.110 0.000 1.111 315 S HN 0.722 nan 8.310 nan 0.000 0.552 316 M N 0.949 120.232 119.600 -0.528 0.000 2.213 316 M HA -0.109 4.369 4.480 -0.004 0.000 0.263 316 M C -0.159 175.826 176.300 -0.524 0.000 1.062 316 M CA 1.784 56.447 55.300 -1.062 0.000 1.105 316 M CB 0.002 32.285 32.600 -0.527 0.000 1.385 316 M HN 0.513 nan 8.290 nan 0.000 0.417 317 D N -0.470 119.773 120.400 -0.261 0.000 2.525 317 D HA 0.174 4.812 4.640 -0.004 0.000 0.231 317 D C -0.200 176.032 176.300 -0.113 0.000 1.216 317 D CA 0.312 54.215 54.000 -0.160 0.000 0.813 317 D CB 0.801 41.531 40.800 -0.116 0.000 1.108 317 D HN 0.355 nan 8.370 nan 0.000 0.524 318 S N 0.454 116.095 115.700 -0.098 0.000 2.579 318 S HA 0.718 5.186 4.470 -0.004 0.000 0.272 318 S C -0.813 173.759 174.600 -0.047 0.000 1.141 318 S CA -0.961 57.192 58.200 -0.078 0.000 0.843 318 S CB 2.410 65.559 63.200 -0.085 0.000 1.122 318 S HN 0.121 nan 8.310 nan 0.000 0.468 319 I N -0.742 119.793 120.570 -0.058 0.000 2.689 319 I HA 0.772 4.940 4.170 -0.004 0.000 0.299 319 I C -1.560 174.512 176.117 -0.074 0.000 1.059 319 I CA -1.199 60.079 61.300 -0.036 0.000 1.055 319 I CB 1.499 39.495 38.000 -0.005 0.000 1.243 319 I HN 0.755 nan 8.210 nan 0.000 0.425 320 I N 6.527 127.052 120.570 -0.075 0.000 2.377 320 I HA 0.645 4.812 4.170 -0.004 0.000 0.293 320 I C -0.295 175.740 176.117 -0.136 0.000 0.987 320 I CA -0.980 60.251 61.300 -0.114 0.000 1.185 320 I CB 1.761 39.685 38.000 -0.128 0.000 1.341 320 I HN 0.622 nan 8.210 nan 0.000 0.455 321 V N 1.087 120.915 119.914 -0.144 0.000 2.914 321 V HA 0.605 4.723 4.120 -0.004 0.000 0.314 321 V C -1.034 174.968 176.094 -0.154 0.000 1.084 321 V CA -0.719 61.492 62.300 -0.149 0.000 0.963 321 V CB 2.128 33.877 31.823 -0.123 0.000 1.025 321 V HN 0.633 nan 8.190 nan 0.000 0.432 322 D N 2.235 122.546 120.400 -0.148 0.000 2.359 322 D HA 0.694 5.332 4.640 -0.004 0.000 0.230 322 D C 0.559 176.813 176.300 -0.077 0.000 1.118 322 D CA 0.208 54.142 54.000 -0.111 0.000 0.844 322 D CB 1.768 42.510 40.800 -0.096 0.000 1.059 322 D HN 0.922 nan 8.370 nan 0.000 0.493 323 A N 2.898 125.676 122.820 -0.070 0.000 2.308 323 A HA 0.065 4.383 4.320 -0.004 0.000 0.217 323 A C 1.877 179.447 177.584 -0.024 0.000 1.216 323 A CA 0.082 52.084 52.037 -0.059 0.000 0.864 323 A CB -0.073 18.871 19.000 -0.093 0.000 0.902 323 A HN 0.577 nan 8.150 nan 0.000 0.499 324 T N 0.930 115.479 114.554 -0.007 0.000 2.721 324 T HA -0.159 4.189 4.350 -0.004 0.000 0.268 324 T C 1.080 175.791 174.700 0.018 0.000 1.038 324 T CA 1.880 63.990 62.100 0.018 0.000 1.145 324 T CB -0.282 68.601 68.868 0.025 0.000 0.858 324 T HN 0.480 nan 8.240 nan 0.000 0.459 325 D N 0.477 120.883 120.400 0.010 0.000 2.340 325 D HA 0.167 4.805 4.640 -0.004 0.000 0.220 325 D C 0.542 176.842 176.300 0.001 0.000 1.039 325 D CA 0.128 54.135 54.000 0.011 0.000 0.866 325 D CB 0.047 40.856 40.800 0.016 0.000 0.913 325 D HN 0.380 nan 8.370 nan 0.000 0.523 326 L N 0.819 122.035 121.223 -0.012 0.000 2.418 326 L HA 0.112 4.449 4.340 -0.004 0.000 0.265 326 L C 1.464 178.309 176.870 -0.040 0.000 1.143 326 L CA -0.595 54.219 54.840 -0.044 0.000 0.809 326 L CB 0.978 43.015 42.059 -0.036 0.000 1.124 326 L HN -0.279 nan 8.230 nan 0.000 0.456 327 D N 1.131 121.487 120.400 -0.073 0.000 2.107 327 D HA -0.043 4.595 4.640 -0.004 0.000 0.204 327 D C 0.858 177.143 176.300 -0.025 0.000 0.978 327 D CA 1.176 55.151 54.000 -0.043 0.000 0.852 327 D CB 0.144 40.917 40.800 -0.046 0.000 1.008 327 D HN 0.488 nan 8.370 nan 0.000 0.458 328 K N 1.756 122.137 120.400 -0.030 0.000 2.316 328 K HA 0.219 4.537 4.320 -0.004 0.000 0.289 328 K C -0.026 176.635 176.600 0.102 0.000 1.070 328 K CA -0.285 56.029 56.287 0.045 0.000 0.928 328 K CB -0.002 32.539 32.500 0.068 0.000 1.039 328 K HN -0.100 nan 8.250 nan 0.000 0.480 329 K N 3.823 124.250 120.400 0.044 0.000 2.249 329 K HA 0.291 4.609 4.320 -0.004 0.000 0.280 329 K C -2.138 174.390 176.600 -0.120 0.000 1.033 329 K CA -1.737 54.530 56.287 -0.033 0.000 0.946 329 K CB 1.285 33.760 32.500 -0.042 0.000 1.005 329 K HN 0.540 nan 8.250 nan 0.000 0.469 330 P HA 0.031 nan 4.420 nan 0.000 0.271 330 P C -0.853 176.242 177.300 -0.342 0.000 1.218 330 P CA -0.264 62.374 63.100 -0.771 0.000 0.780 330 P CB 0.972 31.886 31.700 -1.309 0.000 0.901 331 Q N 0.869 120.536 119.800 -0.222 0.000 2.495 331 Q HA 0.342 4.680 4.340 -0.004 0.000 0.283 331 Q C 0.021 175.934 176.000 -0.144 0.000 1.097 331 Q CA -1.175 54.545 55.803 -0.138 0.000 0.836 331 Q CB 1.363 30.061 28.738 -0.066 0.000 1.426 331 Q HN 0.442 nan 8.270 nan 0.000 0.459 332 R N -0.241 120.189 120.500 -0.117 0.000 2.494 332 R HA 0.096 4.434 4.340 -0.004 0.000 0.291 332 R C 0.715 176.938 176.300 -0.127 0.000 0.953 332 R CA 1.752 57.776 56.100 -0.126 0.000 1.098 332 R CB -0.487 29.756 30.300 -0.094 0.000 0.911 332 R HN 0.867 nan 8.270 nan 0.000 0.407 333 G N 2.979 111.663 108.800 -0.193 0.000 2.258 333 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.233 333 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.233 333 G C -0.187 174.574 174.900 -0.231 0.000 1.006 333 G CA 0.132 45.110 45.100 -0.204 0.000 0.620 333 G HN 0.677 nan 8.290 nan 0.000 0.511 334 D N -0.040 120.271 120.400 -0.147 0.000 2.378 334 D HA 0.404 5.042 4.640 -0.004 0.000 0.238 334 D C 0.170 176.387 176.300 -0.138 0.000 1.180 334 D CA 0.369 54.375 54.000 0.009 0.000 0.895 334 D CB 0.368 41.193 40.800 0.043 0.000 1.192 334 D HN 0.327 nan 8.370 nan 0.000 0.438 335 W N 0.179 121.565 121.300 0.143 0.000 2.627 335 W HA 0.449 5.107 4.660 -0.003 0.000 0.339 335 W C -0.148 176.475 176.519 0.173 0.000 1.058 335 W CA -0.740 56.666 57.345 0.102 0.000 1.223 335 W CB 1.106 30.612 29.460 0.077 0.000 1.389 335 W HN 0.068 nan 8.180 nan 0.000 0.541 336 V N -0.961 119.144 119.914 0.318 0.000 3.019 336 V HA 0.597 4.715 4.120 -0.004 0.000 0.317 336 V C -0.674 175.550 176.094 0.217 0.000 1.094 336 V CA -1.357 61.104 62.300 0.268 0.000 1.000 336 V CB 1.749 33.646 31.823 0.122 0.000 1.060 336 V HN 0.619 nan 8.190 nan 0.000 0.443 337 E N 0.746 121.072 120.200 0.210 0.000 2.166 337 E HA 0.531 4.878 4.350 -0.004 0.000 0.275 337 E C -0.674 176.005 176.600 0.130 0.000 0.941 337 E CA -0.664 55.834 56.400 0.164 0.000 0.784 337 E CB 1.926 31.749 29.700 0.205 0.000 1.115 337 E HN 0.733 nan 8.360 nan 0.000 0.399 338 L N 4.157 125.389 121.223 0.015 0.000 2.445 338 L HA 0.351 4.689 4.340 -0.004 0.000 0.207 338 L C 0.229 177.205 176.870 0.177 0.000 1.053 338 L CA 0.408 55.213 54.840 -0.059 0.000 0.841 338 L CB 0.457 42.150 42.059 -0.610 0.000 1.074 338 L HN 0.582 nan 8.230 nan 0.000 0.479 339 I N -0.775 119.872 120.570 0.128 0.000 2.533 339 I HA 0.678 4.846 4.170 -0.004 0.000 0.290 339 I C 0.046 176.193 176.117 0.050 0.000 1.056 339 I CA -0.485 60.902 61.300 0.146 0.000 1.057 339 I CB 1.842 39.943 38.000 0.169 0.000 1.240 339 I HN 0.081 nan 8.210 nan 0.000 0.423 340 G N 5.324 114.133 108.800 0.016 0.000 2.356 340 G HA2 0.213 4.171 3.960 -0.004 0.000 0.281 340 G HA3 0.213 4.171 3.960 -0.004 0.000 0.281 340 G C -2.854 171.977 174.900 -0.115 0.000 1.246 340 G CA -0.367 44.708 45.100 -0.041 0.000 0.889 340 G HN 0.268 nan 8.290 nan 0.000 0.486 341 P HA -0.017 nan 4.420 nan 0.000 0.216 341 P C 1.016 178.045 177.300 -0.452 0.000 1.150 341 P CA 1.581 64.474 63.100 -0.345 0.000 0.837 341 P CB -0.086 31.320 31.700 -0.490 0.000 0.786 342 H N -2.559 116.331 119.070 -0.299 0.000 2.563 342 H HA 0.204 4.758 4.556 -0.003 0.000 0.264 342 H C 0.962 175.900 175.328 -0.650 0.000 0.957 342 H CA 0.293 56.005 56.048 -0.559 0.000 1.173 342 H CB 0.153 29.380 29.762 -0.893 0.000 1.420 342 H HN 0.147 nan 8.280 nan 0.000 0.551 343 Q N 1.282 120.920 119.800 -0.268 0.000 3.147 343 Q HA 0.237 4.575 4.340 -0.004 0.000 0.224 343 Q C -2.994 173.012 176.000 0.009 0.000 0.901 343 Q CA -2.195 53.564 55.803 -0.073 0.000 0.729 343 Q CB 1.622 30.424 28.738 0.107 0.000 1.363 343 Q HN 0.037 nan 8.270 nan 0.000 0.467 344 P HA -0.034 nan 4.420 nan 0.000 0.272 344 P C 0.670 177.998 177.300 0.047 0.000 1.240 344 P CA -0.435 62.666 63.100 0.002 0.000 0.791 344 P CB 0.956 32.642 31.700 -0.022 0.000 0.978 345 L N 1.539 122.791 121.223 0.048 0.000 2.043 345 L HA -0.250 4.088 4.340 -0.004 0.000 0.212 345 L C 2.093 178.987 176.870 0.041 0.000 1.075 345 L CA 2.173 57.047 54.840 0.057 0.000 0.752 345 L CB -1.331 40.758 42.059 0.050 0.000 0.891 345 L HN 0.298 nan 8.230 nan 0.000 0.432 346 E N -0.593 119.625 120.200 0.030 0.000 2.085 346 E HA -0.274 4.074 4.350 -0.004 0.000 0.194 346 E C 2.133 178.751 176.600 0.030 0.000 0.994 346 E CA 1.530 57.946 56.400 0.027 0.000 0.801 346 E CB -0.237 29.473 29.700 0.017 0.000 0.743 346 E HN 0.333 nan 8.360 nan 0.000 0.453 347 K N 0.471 120.894 120.400 0.038 0.000 2.025 347 K HA -0.082 4.235 4.320 -0.004 0.000 0.207 347 K C 1.886 178.523 176.600 0.063 0.000 1.049 347 K CA 1.080 57.400 56.287 0.055 0.000 0.933 347 K CB -0.544 32.000 32.500 0.072 0.000 0.714 347 K HN 0.024 nan 8.250 nan 0.000 0.438 348 V N 1.377 121.335 119.914 0.074 0.000 2.324 348 V HA -0.305 3.813 4.120 -0.004 0.000 0.250 348 V C 2.436 178.503 176.094 -0.045 0.000 1.060 348 V CA 2.248 64.565 62.300 0.028 0.000 1.042 348 V CB -0.941 30.892 31.823 0.017 0.000 0.650 348 V HN 0.633 nan 8.190 nan 0.000 0.450 349 S N 0.825 116.512 115.700 -0.022 0.000 2.368 349 S HA -0.217 4.251 4.470 -0.004 0.000 0.224 349 S C 2.135 176.726 174.600 -0.016 0.000 1.029 349 S CA 1.838 60.021 58.200 -0.028 0.000 0.988 349 S CB -0.935 62.269 63.200 0.007 0.000 0.838 349 S HN 0.752 nan 8.310 nan 0.000 0.462 350 T N -0.208 114.349 114.554 0.004 0.000 2.777 350 T HA -0.087 4.261 4.350 -0.004 0.000 0.266 350 T C 1.423 176.126 174.700 0.006 0.000 1.040 350 T CA 1.419 63.524 62.100 0.009 0.000 1.141 350 T CB -0.911 67.968 68.868 0.019 0.000 0.868 350 T HN 0.248 nan 8.240 nan 0.000 0.444 351 D N 1.416 121.824 120.400 0.013 0.000 2.149 351 D HA -0.057 4.581 4.640 -0.004 0.000 0.198 351 D C 2.184 178.478 176.300 -0.011 0.000 0.990 351 D CA 1.500 55.511 54.000 0.017 0.000 0.839 351 D CB -0.645 40.180 40.800 0.042 0.000 0.948 351 D HN 0.446 nan 8.370 nan 0.000 0.460 352 T N -0.055 114.473 114.554 -0.043 0.000 3.067 352 T HA -0.079 4.269 4.350 -0.004 0.000 0.261 352 T C 0.626 175.296 174.700 -0.050 0.000 1.110 352 T CA 0.497 62.553 62.100 -0.074 0.000 1.113 352 T CB -0.122 68.666 68.868 -0.133 0.000 0.917 352 T HN 0.101 nan 8.240 nan 0.000 0.499 353 N N 1.129 119.811 118.700 -0.031 0.000 2.756 353 N HA -0.144 4.594 4.740 -0.004 0.000 0.248 353 N C -0.352 175.142 175.510 -0.028 0.000 1.062 353 N CA 1.044 54.081 53.050 -0.022 0.000 0.696 353 N CB -1.339 37.136 38.487 -0.019 0.000 0.946 353 N HN 0.435 nan 8.380 nan 0.000 0.548 354 T N -1.349 113.188 114.554 -0.029 0.000 2.626 354 T HA 0.765 5.113 4.350 -0.004 0.000 0.279 354 T C -0.389 174.309 174.700 -0.004 0.000 0.983 354 T CA -0.297 61.787 62.100 -0.027 0.000 1.059 354 T CB 0.646 69.489 68.868 -0.042 0.000 1.396 354 T HN 0.306 nan 8.240 nan 0.000 0.519 355 I N -0.262 120.314 120.570 0.011 0.000 2.707 355 I HA 0.572 4.740 4.170 -0.004 0.000 0.309 355 I C -2.100 174.097 176.117 0.133 0.000 1.001 355 I CA -2.910 58.435 61.300 0.077 0.000 1.129 355 I CB 1.896 39.926 38.000 0.050 0.000 1.308 355 I HN 0.326 nan 8.210 nan 0.000 0.466 356 P HA -0.121 nan 4.420 nan 0.000 0.219 356 P C 0.956 178.336 177.300 0.134 0.000 1.146 356 P CA 1.659 64.831 63.100 0.121 0.000 0.808 356 P CB -0.170 31.575 31.700 0.074 0.000 0.779 357 H N -0.577 118.518 119.070 0.042 0.000 2.387 357 H HA -0.113 4.441 4.556 -0.004 0.000 0.299 357 H C 2.043 177.331 175.328 -0.066 0.000 1.090 357 H CA 1.432 57.475 56.048 -0.008 0.000 1.332 357 H CB -0.759 28.950 29.762 -0.088 0.000 1.386 357 H HN 0.295 nan 8.280 nan 0.000 0.516 358 E N 0.211 120.466 120.200 0.091 0.000 2.112 358 E HA -0.103 4.245 4.350 -0.004 0.000 0.190 358 E C 1.761 178.361 176.600 -0.000 0.000 0.979 358 E CA 0.502 56.908 56.400 0.010 0.000 0.814 358 E CB 0.165 29.855 29.700 -0.017 0.000 0.762 358 E HN 0.211 nan 8.360 nan 0.000 0.460 359 I N 1.463 122.031 120.570 -0.002 0.000 2.163 359 I HA -0.307 3.861 4.170 -0.004 0.000 0.243 359 I C 2.465 178.599 176.117 0.028 0.000 1.085 359 I CA 1.269 62.553 61.300 -0.028 0.000 1.347 359 I CB -1.200 36.770 38.000 -0.050 0.000 1.044 359 I HN 0.288 nan 8.210 nan 0.000 0.408 360 L N 0.379 121.629 121.223 0.045 0.000 2.012 360 L HA -0.235 4.103 4.340 -0.004 0.000 0.210 360 L C 2.596 179.496 176.870 0.049 0.000 1.073 360 L CA 2.172 57.046 54.840 0.057 0.000 0.748 360 L CB -1.066 41.029 42.059 0.062 0.000 0.891 360 L HN 0.378 nan 8.230 nan 0.000 0.431 361 T N -4.895 109.670 114.554 0.019 0.000 3.072 361 T HA -0.063 4.285 4.350 -0.004 0.000 0.266 361 T C 1.740 176.459 174.700 0.033 0.000 1.127 361 T CA 1.018 63.124 62.100 0.009 0.000 1.107 361 T CB -0.116 68.729 68.868 -0.039 0.000 0.910 361 T HN 0.127 nan 8.240 nan 0.000 0.513 362 S N 0.755 116.481 115.700 0.043 0.000 2.527 362 S HA 0.311 4.779 4.470 -0.004 0.000 0.222 362 S C 0.707 175.379 174.600 0.120 0.000 0.985 362 S CA -0.259 57.977 58.200 0.060 0.000 0.921 362 S CB -0.507 62.713 63.200 0.033 0.000 0.772 362 S HN 0.509 nan 8.310 nan 0.000 0.529 363 L N 2.533 123.854 121.223 0.162 0.000 2.601 363 L HA 0.080 4.418 4.340 -0.004 0.000 0.277 363 L C 1.245 178.240 176.870 0.208 0.000 1.219 363 L CA -0.556 54.453 54.840 0.283 0.000 0.915 363 L CB -0.234 41.986 42.059 0.267 0.000 1.160 363 L HN 0.188 nan 8.230 nan 0.000 0.494 364 G N 1.829 110.701 108.800 0.119 0.000 2.616 364 G HA2 0.394 4.352 3.960 -0.004 0.000 0.268 364 G HA3 0.394 4.352 3.960 -0.004 0.000 0.268 364 G C 0.693 175.564 174.900 -0.050 0.000 1.213 364 G CA 0.065 45.122 45.100 -0.071 0.000 0.926 364 G HN 0.699 nan 8.290 nan 0.000 0.523 365 K N -0.606 119.765 120.400 -0.049 0.000 2.444 365 K HA 0.119 4.437 4.320 -0.004 0.000 0.193 365 K C 1.952 178.541 176.600 -0.019 0.000 1.024 365 K CA 0.703 56.989 56.287 -0.002 0.000 1.077 365 K CB -0.195 32.310 32.500 0.007 0.000 0.833 365 K HN 0.600 nan 8.250 nan 0.000 0.517 366 R N -0.949 119.486 120.500 -0.109 0.000 2.290 366 R HA 0.152 4.489 4.340 -0.004 0.000 0.197 366 R C -0.256 176.044 176.300 -0.001 0.000 0.913 366 R CA -0.475 55.583 56.100 -0.071 0.000 1.040 366 R CB -0.059 30.175 30.300 -0.110 0.000 0.992 366 R HN 0.398 nan 8.270 nan 0.000 0.500 367 Y N 2.879 123.208 120.300 0.047 0.000 2.712 367 Y HA -0.056 4.492 4.550 -0.004 0.000 0.333 367 Y C 0.929 176.851 175.900 0.036 0.000 1.225 367 Y CA -0.322 57.805 58.100 0.045 0.000 1.499 367 Y CB 0.156 38.639 38.460 0.039 0.000 1.288 367 Y HN -0.162 nan 8.280 nan 0.000 0.575 368 K N 4.667 125.198 120.400 0.220 0.000 2.379 368 K HA 0.186 4.504 4.320 -0.004 0.000 0.284 368 K C -0.534 176.097 176.600 0.053 0.000 1.044 368 K CA -0.344 56.014 56.287 0.119 0.000 0.974 368 K CB 0.337 32.893 32.500 0.093 0.000 0.962 368 K HN 0.674 nan 8.250 nan 0.000 0.474 369 R N 4.837 125.344 120.500 0.012 0.000 2.255 369 R HA 0.380 4.718 4.340 -0.004 0.000 0.326 369 R C -0.492 175.654 176.300 -0.257 0.000 0.986 369 R CA -0.415 55.587 56.100 -0.163 0.000 0.847 369 R CB 0.911 31.114 30.300 -0.162 0.000 1.111 369 R HN 0.548 nan 8.270 nan 0.000 0.452 370 I N 3.560 123.926 120.570 -0.341 0.000 2.406 370 I HA 0.281 4.449 4.170 -0.004 0.000 0.290 370 I C -0.820 175.076 176.117 -0.368 0.000 0.999 370 I CA -0.964 60.188 61.300 -0.245 0.000 1.124 370 I CB 1.309 39.228 38.000 -0.135 0.000 1.289 370 I HN 0.438 nan 8.210 nan 0.000 0.441 371 Y N 6.530 126.822 120.300 -0.013 0.000 2.331 371 Y HA 0.570 5.118 4.550 -0.004 0.000 0.338 371 Y C 0.409 176.297 175.900 -0.020 0.000 0.976 371 Y CA -0.660 57.428 58.100 -0.019 0.000 1.137 371 Y CB 1.281 39.724 38.460 -0.028 0.000 1.172 371 Y HN 0.412 nan 8.280 nan 0.000 0.478 372 I N 0.000 120.629 120.570 0.098 0.000 2.984 372 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 372 I CA 0.000 61.331 61.300 0.052 0.000 1.566 372 I CB 0.000 38.003 38.000 0.005 0.000 1.214 372 I HN 0.000 nan 8.210 nan 0.000 0.494