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 1kp9_1_A DATA FIRST_RESID 18 DATA SEQUENCE LSDDFFRLFL DPTQTYSCAY FERDDMTLQE AQIAKIDLAL GKLGLQPGMT DATA SEQUENCE LLDVGCGWGA TMMRAVEKYD VNVVGLTLSK NQANHVQQLV ANSENLRSKR DATA SEQUENCE VLLAGWEQFD EPVDRIVSIG AFEHFGHERY DAFFSLAHRL LPADGVMLLH DATA SEQUENCE TITGLHPKEI HERGLPMSFT FARFLKFIVT EIFPGGRLPS IPMVQECASA DATA SEQUENCE NGFTVTRVQS LQPHYAKTLD LWSAALQANK GQAIALQSEE VYERYMKYLT DATA SEQUENCE GCAEMFRIGY IDVNQFTCQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.990 176.870 0.200 0.000 1.165 18 L CA 0.000 54.848 54.840 0.013 0.000 0.813 18 L CB 0.000 42.065 42.059 0.009 0.000 0.961 19 S N -0.813 114.957 115.700 0.116 0.000 2.559 19 S HA 0.024 4.491 4.470 -0.005 0.000 0.282 19 S C 0.707 175.485 174.600 0.297 0.000 1.336 19 S CA -0.291 58.006 58.200 0.162 0.000 1.037 19 S CB 0.994 64.250 63.200 0.094 0.000 0.853 19 S HN 0.568 nan 8.310 nan 0.000 0.523 20 D N 0.792 121.335 120.400 0.237 0.000 2.264 20 D HA -0.079 4.558 4.640 -0.005 0.000 0.208 20 D C 1.257 177.620 176.300 0.106 0.000 0.966 20 D CA 0.947 55.090 54.000 0.238 0.000 0.864 20 D CB -0.275 40.644 40.800 0.198 0.000 0.933 20 D HN 0.639 nan 8.370 nan 0.000 0.499 21 D N -0.051 120.383 120.400 0.057 0.000 2.178 21 D HA -0.148 4.489 4.640 -0.005 0.000 0.202 21 D C 1.880 178.144 176.300 -0.060 0.000 0.974 21 D CA 0.397 54.377 54.000 -0.034 0.000 0.841 21 D CB -0.176 40.616 40.800 -0.013 0.000 0.953 21 D HN 0.221 nan 8.370 nan 0.000 0.478 22 F N 1.260 121.112 119.950 -0.163 0.000 2.075 22 F HA -0.206 4.318 4.527 -0.005 0.000 0.297 22 F C 1.960 177.461 175.800 -0.498 0.000 1.113 22 F CA 1.357 59.165 58.000 -0.319 0.000 1.218 22 F CB -0.486 38.239 39.000 -0.458 0.000 0.984 22 F HN -0.199 nan 8.300 nan 0.000 0.472 23 F N 0.449 120.145 119.950 -0.423 0.000 2.234 23 F HA -0.051 4.472 4.527 -0.006 0.000 0.299 23 F C 2.420 177.560 175.800 -1.101 0.000 1.087 23 F CA 1.171 58.562 58.000 -1.014 0.000 1.340 23 F CB -0.803 37.743 39.000 -0.756 0.000 1.031 23 F HN -0.176 nan 8.300 nan 0.000 0.500 24 R N 0.304 120.515 120.500 -0.481 0.000 2.293 24 R HA -0.080 4.257 4.340 -0.005 0.000 0.219 24 R C 1.926 177.979 176.300 -0.411 0.000 1.091 24 R CA 0.619 56.451 56.100 -0.448 0.000 1.004 24 R CB -0.434 29.656 30.300 -0.350 0.000 0.865 24 R HN 0.386 nan 8.270 nan 0.000 0.469 25 L N -0.141 120.801 121.223 -0.468 0.000 2.291 25 L HA -0.099 4.237 4.340 -0.005 0.000 0.214 25 L C 1.584 178.355 176.870 -0.165 0.000 1.120 25 L CA 1.090 55.749 54.840 -0.302 0.000 0.799 25 L CB -0.096 41.769 42.059 -0.324 0.000 0.925 25 L HN 0.254 nan 8.230 nan 0.000 0.446 26 F N -2.863 116.936 119.950 -0.250 0.000 2.831 26 F HA 0.385 4.909 4.527 -0.006 0.000 0.334 26 F C 0.530 176.286 175.800 -0.075 0.000 1.071 26 F CA -0.848 57.075 58.000 -0.128 0.000 1.172 26 F CB -0.426 38.499 39.000 -0.125 0.000 1.054 26 F HN -0.293 nan 8.300 nan 0.000 0.572 27 L N 2.478 123.443 121.223 -0.430 0.000 2.456 27 L HA 0.219 4.556 4.340 -0.005 0.000 0.257 27 L C 0.525 177.375 176.870 -0.033 0.000 1.162 27 L CA -0.900 53.811 54.840 -0.214 0.000 0.808 27 L CB 0.351 42.144 42.059 -0.444 0.000 1.136 27 L HN 0.226 nan 8.230 nan 0.000 0.466 28 D N 0.366 120.814 120.400 0.081 0.000 2.398 28 D HA 0.084 4.720 4.640 -0.005 0.000 0.247 28 D C -2.113 174.159 176.300 -0.045 0.000 1.227 28 D CA -1.563 52.466 54.000 0.049 0.000 0.980 28 D CB 0.450 41.305 40.800 0.092 0.000 1.106 28 D HN 0.182 nan 8.370 nan 0.000 0.493 29 P HA -0.150 nan 4.420 nan 0.000 0.217 29 P C 1.312 178.551 177.300 -0.102 0.000 1.148 29 P CA 2.304 65.352 63.100 -0.086 0.000 0.834 29 P CB -0.150 31.521 31.700 -0.049 0.000 0.783 30 T N -4.998 109.527 114.554 -0.047 0.000 3.148 30 T HA -0.019 4.328 4.350 -0.005 0.000 0.253 30 T C 0.919 175.600 174.700 -0.032 0.000 1.134 30 T CA 0.051 62.143 62.100 -0.013 0.000 1.051 30 T CB -0.931 67.958 68.868 0.035 0.000 0.959 30 T HN 0.159 nan 8.240 nan 0.000 0.525 31 Q N 0.787 120.516 119.800 -0.118 0.000 2.475 31 Q HA -0.130 4.206 4.340 -0.005 0.000 0.280 31 Q C -0.818 175.227 176.000 0.075 0.000 1.234 31 Q CA 0.656 56.358 55.803 -0.169 0.000 0.873 31 Q CB -2.408 25.985 28.738 -0.575 0.000 1.256 31 Q HN 0.547 nan 8.270 nan 0.000 0.475 32 T N 0.985 115.614 114.554 0.125 0.000 2.738 32 T HA 0.084 4.431 4.350 -0.005 0.000 0.293 32 T C -0.332 174.573 174.700 0.342 0.000 0.913 32 T CA -0.109 62.115 62.100 0.207 0.000 1.103 32 T CB 0.146 69.112 68.868 0.162 0.000 0.880 32 T HN 0.164 nan 8.240 nan 0.000 0.526 33 Y N 4.860 125.249 120.300 0.148 0.000 2.880 33 Y HA 0.403 4.949 4.550 -0.006 0.000 0.386 33 Y C 0.391 176.545 175.900 0.423 0.000 1.172 33 Y CA -1.311 56.889 58.100 0.166 0.000 1.770 33 Y CB -1.024 37.486 38.460 0.084 0.000 1.809 33 Y HN 0.714 nan 8.280 nan 0.000 0.472 34 S N -1.153 114.892 115.700 0.576 0.000 2.643 34 S HA 0.235 4.702 4.470 -0.005 0.000 0.270 34 S C -0.935 173.679 174.600 0.022 0.000 1.166 34 S CA -1.106 57.304 58.200 0.350 0.000 0.815 34 S CB 0.575 63.854 63.200 0.132 0.000 1.139 34 S HN 0.274 nan 8.310 nan 0.000 0.472 35 C N 2.290 121.298 119.300 -0.487 0.000 2.523 35 C HA 0.521 4.978 4.460 -0.005 0.000 0.406 35 C C 1.132 175.913 174.990 -0.348 0.000 1.449 35 C CA 0.610 59.086 59.018 -0.903 0.000 1.588 35 C CB -1.852 25.386 27.740 -0.837 0.000 2.514 35 C HN 1.019 nan 8.230 nan 0.000 0.606 36 A N 5.559 128.186 122.820 -0.321 0.000 2.286 36 A HA 0.548 4.865 4.320 -0.005 0.000 0.286 36 A C -0.890 176.545 177.584 -0.249 0.000 1.097 36 A CA -0.309 51.563 52.037 -0.275 0.000 0.821 36 A CB 0.311 19.073 19.000 -0.397 0.000 1.076 36 A HN 1.033 nan 8.150 nan 0.000 0.490 37 Y N 1.388 121.371 120.300 -0.529 0.000 2.575 37 Y HA 0.518 5.065 4.550 -0.005 0.000 0.326 37 Y C -1.228 174.299 175.900 -0.622 0.000 0.979 37 Y CA -1.869 55.857 58.100 -0.624 0.000 1.286 37 Y CB 0.256 38.467 38.460 -0.414 0.000 1.093 37 Y HN 0.461 nan 8.280 nan 0.000 0.501 38 F N 4.879 124.472 119.950 -0.594 0.000 2.678 38 F HA 0.132 4.656 4.527 -0.005 0.000 0.358 38 F C 1.660 177.150 175.800 -0.517 0.000 1.256 38 F CA 0.118 57.910 58.000 -0.347 0.000 1.278 38 F CB 0.018 39.009 39.000 -0.015 0.000 1.681 38 F HN 0.625 nan 8.300 nan 0.000 0.661 39 E N 1.509 121.232 120.200 -0.794 0.000 2.209 39 E HA -0.153 4.194 4.350 -0.005 0.000 0.196 39 E C 0.401 176.869 176.600 -0.221 0.000 0.993 39 E CA 0.926 56.917 56.400 -0.681 0.000 0.819 39 E CB 0.348 29.722 29.700 -0.544 0.000 0.745 39 E HN 0.485 nan 8.360 nan 0.000 0.477 40 R N 0.140 120.565 120.500 -0.125 0.000 2.621 40 R HA 0.150 4.486 4.340 -0.005 0.000 0.292 40 R C -0.056 176.281 176.300 0.061 0.000 0.969 40 R CA -0.415 55.669 56.100 -0.025 0.000 0.887 40 R CB 1.356 31.637 30.300 -0.031 0.000 1.180 40 R HN 0.026 nan 8.270 nan 0.000 0.450 41 D N 1.512 121.942 120.400 0.050 0.000 2.218 41 D HA -0.180 4.457 4.640 -0.005 0.000 0.204 41 D C 0.726 177.063 176.300 0.063 0.000 0.976 41 D CA 1.271 55.299 54.000 0.047 0.000 0.853 41 D CB 0.147 40.944 40.800 -0.006 0.000 0.939 41 D HN 0.657 nan 8.370 nan 0.000 0.481 42 D N -0.106 120.325 120.400 0.052 0.000 2.336 42 D HA -0.063 4.574 4.640 -0.005 0.000 0.229 42 D C 0.720 177.061 176.300 0.069 0.000 1.061 42 D CA -0.063 53.965 54.000 0.046 0.000 0.875 42 D CB 0.064 40.875 40.800 0.020 0.000 0.904 42 D HN 0.167 nan 8.370 nan 0.000 0.525 43 M N 0.771 120.443 119.600 0.119 0.000 2.241 43 M HA 0.101 4.577 4.480 -0.005 0.000 0.335 43 M C 0.711 177.096 176.300 0.142 0.000 1.122 43 M CA 0.032 55.379 55.300 0.078 0.000 1.164 43 M CB 1.616 34.200 32.600 -0.027 0.000 1.459 43 M HN -0.199 nan 8.290 nan 0.000 0.461 44 T N 0.664 115.248 114.554 0.050 0.000 2.874 44 T HA 0.194 4.541 4.350 -0.005 0.000 0.281 44 T C 0.904 175.614 174.700 0.017 0.000 0.994 44 T CA -0.784 61.360 62.100 0.073 0.000 1.015 44 T CB 0.719 69.607 68.868 0.035 0.000 1.028 44 T HN 0.595 nan 8.240 nan 0.000 0.523 45 L N 2.991 124.267 121.223 0.088 0.000 2.021 45 L HA -0.121 4.215 4.340 -0.005 0.000 0.215 45 L C 2.603 179.440 176.870 -0.055 0.000 1.074 45 L CA 2.458 57.321 54.840 0.039 0.000 0.760 45 L CB -1.091 41.069 42.059 0.168 0.000 0.889 45 L HN 0.925 nan 8.230 nan 0.000 0.433 46 Q N -0.782 119.013 119.800 -0.010 0.000 2.084 46 Q HA -0.235 4.102 4.340 -0.005 0.000 0.202 46 Q C 2.030 177.986 176.000 -0.073 0.000 0.978 46 Q CA 2.033 57.822 55.803 -0.024 0.000 0.844 46 Q CB -0.187 28.549 28.738 -0.004 0.000 0.898 46 Q HN 0.702 nan 8.270 nan 0.000 0.426 47 E N 0.014 120.157 120.200 -0.094 0.000 2.106 47 E HA -0.160 4.187 4.350 -0.005 0.000 0.192 47 E C 1.925 178.403 176.600 -0.202 0.000 0.984 47 E CA 0.809 57.140 56.400 -0.114 0.000 0.806 47 E CB -0.101 29.545 29.700 -0.091 0.000 0.750 47 E HN 0.509 nan 8.360 nan 0.000 0.458 48 A N 1.234 123.839 122.820 -0.358 0.000 1.930 48 A HA -0.191 4.125 4.320 -0.005 0.000 0.217 48 A C 2.098 179.474 177.584 -0.347 0.000 1.175 48 A CA 1.037 52.722 52.037 -0.586 0.000 0.627 48 A CB -0.179 17.996 19.000 -1.375 0.000 0.815 48 A HN 0.089 nan 8.150 nan 0.000 0.443 49 Q N -0.386 119.277 119.800 -0.229 0.000 2.119 49 Q HA -0.084 4.253 4.340 -0.005 0.000 0.201 49 Q C 2.109 178.064 176.000 -0.075 0.000 0.972 49 Q CA 0.919 56.653 55.803 -0.114 0.000 0.847 49 Q CB -0.376 28.342 28.738 -0.033 0.000 0.903 49 Q HN 0.631 nan 8.270 nan 0.000 0.433 50 I N 0.668 121.195 120.570 -0.071 0.000 2.163 50 I HA -0.180 3.987 4.170 -0.005 0.000 0.240 50 I C 2.317 178.421 176.117 -0.022 0.000 1.081 50 I CA 1.233 62.511 61.300 -0.036 0.000 1.353 50 I CB -1.565 36.414 38.000 -0.035 0.000 1.054 50 I HN 0.021 nan 8.210 nan 0.000 0.407 51 A N 0.885 123.680 122.820 -0.042 0.000 1.940 51 A HA -0.244 4.073 4.320 -0.005 0.000 0.219 51 A C 2.428 180.091 177.584 0.132 0.000 1.176 51 A CA 1.803 53.858 52.037 0.030 0.000 0.631 51 A CB -0.566 18.398 19.000 -0.060 0.000 0.814 51 A HN 0.323 nan 8.150 nan 0.000 0.446 52 K N 0.242 120.678 120.400 0.061 0.000 2.026 52 K HA -0.108 4.209 4.320 -0.005 0.000 0.208 52 K C 1.860 178.435 176.600 -0.042 0.000 1.048 52 K CA 1.802 58.093 56.287 0.006 0.000 0.929 52 K CB -0.478 31.978 32.500 -0.073 0.000 0.713 52 K HN 0.529 nan 8.250 nan 0.000 0.439 53 I N 1.529 122.077 120.570 -0.037 0.000 2.208 53 I HA -0.292 3.874 4.170 -0.005 0.000 0.245 53 I C 1.828 177.953 176.117 0.012 0.000 1.097 53 I CA 1.487 62.771 61.300 -0.028 0.000 1.363 53 I CB -0.345 37.648 38.000 -0.012 0.000 1.051 53 I HN 0.166 nan 8.210 nan 0.000 0.413 54 D N 0.593 121.020 120.400 0.046 0.000 2.144 54 D HA -0.164 4.473 4.640 -0.005 0.000 0.199 54 D C 1.972 178.316 176.300 0.073 0.000 0.984 54 D CA 0.953 55.008 54.000 0.092 0.000 0.834 54 D CB -0.332 40.523 40.800 0.093 0.000 0.955 54 D HN 0.159 nan 8.370 nan 0.000 0.465 55 L N 0.938 122.183 121.223 0.038 0.000 2.012 55 L HA -0.160 4.176 4.340 -0.005 0.000 0.210 55 L C 2.049 178.893 176.870 -0.044 0.000 1.073 55 L CA 2.038 56.858 54.840 -0.033 0.000 0.748 55 L CB -0.923 40.995 42.059 -0.235 0.000 0.891 55 L HN -0.004 nan 8.230 nan 0.000 0.431 56 A N -0.283 122.511 122.820 -0.044 0.000 1.841 56 A HA -0.197 4.120 4.320 -0.005 0.000 0.216 56 A C 2.269 179.826 177.584 -0.045 0.000 1.199 56 A CA 2.163 54.179 52.037 -0.035 0.000 0.621 56 A CB -1.165 17.815 19.000 -0.033 0.000 0.835 56 A HN 0.499 nan 8.150 nan 0.000 0.445 57 L N -0.484 120.708 121.223 -0.051 0.000 2.043 57 L HA -0.192 4.145 4.340 -0.005 0.000 0.212 57 L C 2.665 179.421 176.870 -0.189 0.000 1.075 57 L CA 1.190 55.943 54.840 -0.145 0.000 0.752 57 L CB -0.910 41.098 42.059 -0.086 0.000 0.891 57 L HN 0.536 nan 8.230 nan 0.000 0.432 58 G N -0.443 108.364 108.800 0.011 0.000 2.653 58 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.212 58 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.212 58 G C 1.513 176.426 174.900 0.021 0.000 1.138 58 G CA 0.377 45.535 45.100 0.097 0.000 0.782 58 G HN 0.387 nan 8.290 nan 0.000 0.535 59 K N -0.643 119.739 120.400 -0.029 0.000 2.355 59 K HA 0.339 4.656 4.320 -0.005 0.000 0.198 59 K C 1.639 178.222 176.600 -0.029 0.000 1.039 59 K CA -0.242 56.036 56.287 -0.014 0.000 1.075 59 K CB 0.353 32.849 32.500 -0.006 0.000 0.870 59 K HN 0.241 nan 8.250 nan 0.000 0.540 60 L N 0.285 121.455 121.223 -0.088 0.000 2.558 60 L HA 0.140 4.477 4.340 -0.005 0.000 0.225 60 L C 0.762 177.586 176.870 -0.076 0.000 1.128 60 L CA 0.128 54.916 54.840 -0.085 0.000 0.868 60 L CB -0.101 41.877 42.059 -0.135 0.000 1.006 60 L HN 0.311 nan 8.230 nan 0.000 0.454 61 G N 1.748 110.507 108.800 -0.068 0.000 2.338 61 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.296 61 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.296 61 G C 0.048 174.927 174.900 -0.035 0.000 1.040 61 G CA -0.071 45.017 45.100 -0.019 0.000 1.004 61 G HN 0.243 nan 8.290 nan 0.000 0.509 62 L N 0.016 121.168 121.223 -0.118 0.000 2.410 62 L HA 0.324 4.661 4.340 -0.005 0.000 0.273 62 L C 0.613 177.526 176.870 0.071 0.000 1.152 62 L CA -0.062 54.725 54.840 -0.089 0.000 0.855 62 L CB 0.820 42.696 42.059 -0.304 0.000 1.129 62 L HN 0.225 nan 8.230 nan 0.000 0.463 63 Q N 3.869 123.704 119.800 0.058 0.000 2.342 63 Q HA 0.417 4.754 4.340 -0.005 0.000 0.267 63 Q C -2.330 173.713 176.000 0.071 0.000 1.038 63 Q CA -2.292 53.556 55.803 0.074 0.000 0.832 63 Q CB 1.852 30.616 28.738 0.044 0.000 1.323 63 Q HN 0.260 nan 8.270 nan 0.000 0.448 64 P HA -0.030 nan 4.420 nan 0.000 0.260 64 P C 0.666 177.991 177.300 0.041 0.000 1.172 64 P CA 1.445 64.580 63.100 0.059 0.000 0.760 64 P CB 0.328 32.054 31.700 0.044 0.000 0.773 65 G N 2.188 111.012 108.800 0.039 0.000 2.254 65 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.225 65 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.225 65 G C 0.308 175.224 174.900 0.027 0.000 1.003 65 G CA -0.284 44.833 45.100 0.029 0.000 0.622 65 G HN 0.454 nan 8.290 nan 0.000 0.507 66 M N 1.610 121.227 119.600 0.029 0.000 2.245 66 M HA 0.362 4.839 4.480 -0.005 0.000 0.330 66 M C 0.286 176.600 176.300 0.023 0.000 1.098 66 M CA 0.871 56.184 55.300 0.021 0.000 1.172 66 M CB 0.528 33.136 32.600 0.014 0.000 1.467 66 M HN 0.121 nan 8.290 nan 0.000 0.454 67 T N 3.452 118.020 114.554 0.023 0.000 2.749 67 T HA 0.495 4.842 4.350 -0.005 0.000 0.287 67 T C -0.812 173.902 174.700 0.022 0.000 0.970 67 T CA -0.618 61.500 62.100 0.030 0.000 0.980 67 T CB 0.664 69.560 68.868 0.048 0.000 0.924 67 T HN 0.369 nan 8.240 nan 0.000 0.456 68 L N 4.887 126.115 121.223 0.008 0.000 2.309 68 L HA 0.732 5.068 4.340 -0.005 0.000 0.282 68 L C -1.065 175.789 176.870 -0.027 0.000 1.036 68 L CA -0.899 53.932 54.840 -0.014 0.000 0.806 68 L CB 1.151 43.191 42.059 -0.032 0.000 1.220 68 L HN 0.520 nan 8.230 nan 0.000 0.429 69 L N 4.775 125.971 121.223 -0.045 0.000 2.287 69 L HA 0.503 4.840 4.340 -0.005 0.000 0.287 69 L C -1.043 175.761 176.870 -0.111 0.000 1.022 69 L CA 0.032 54.805 54.840 -0.112 0.000 0.814 69 L CB 1.144 43.129 42.059 -0.123 0.000 1.217 69 L HN 0.675 nan 8.230 nan 0.000 0.420 70 D N 4.438 124.762 120.400 -0.127 0.000 2.454 70 D HA 0.201 4.838 4.640 -0.005 0.000 0.225 70 D C -0.920 175.313 176.300 -0.110 0.000 1.081 70 D CA -0.252 53.691 54.000 -0.096 0.000 0.864 70 D CB 1.220 41.974 40.800 -0.077 0.000 1.040 70 D HN 0.305 nan 8.370 nan 0.000 0.517 71 V N 3.698 123.566 119.914 -0.076 0.000 2.370 71 V HA 0.487 4.604 4.120 -0.005 0.000 0.257 71 V C 1.263 177.325 176.094 -0.052 0.000 1.064 71 V CA 0.249 62.525 62.300 -0.040 0.000 0.975 71 V CB 0.424 32.271 31.823 0.040 0.000 1.067 71 V HN 0.850 nan 8.190 nan 0.000 0.485 72 G N 3.784 112.543 108.800 -0.067 0.000 2.600 72 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.251 72 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.251 72 G C 0.629 175.463 174.900 -0.110 0.000 1.142 72 G CA -0.063 44.980 45.100 -0.095 0.000 0.994 72 G HN 1.263 nan 8.290 nan 0.000 0.511 73 C N -0.316 118.916 119.300 -0.113 0.000 2.422 73 C HA 0.448 4.905 4.460 -0.005 0.000 0.286 73 C C 2.633 177.558 174.990 -0.108 0.000 1.412 73 C CA 0.802 59.761 59.018 -0.098 0.000 1.786 73 C CB -1.331 26.355 27.740 -0.090 0.000 1.835 73 C HN 2.565 nan 8.230 nan 0.000 0.533 74 G N 0.192 108.878 108.800 -0.190 0.000 2.566 74 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.280 74 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.280 74 G C 0.022 174.726 174.900 -0.327 0.000 1.225 74 G CA 0.420 45.353 45.100 -0.278 0.000 0.966 74 G HN 0.697 nan 8.290 nan 0.000 0.560 75 W N 2.074 123.359 121.300 -0.025 0.000 3.391 75 W HA 0.419 5.075 4.660 -0.006 0.000 0.275 75 W C 1.977 178.567 176.519 0.118 0.000 1.318 75 W CA 0.825 58.185 57.345 0.026 0.000 1.665 75 W CB -0.252 29.153 29.460 -0.091 0.000 1.078 75 W HN 1.888 nan 8.180 nan 0.000 0.732 76 G N -0.095 108.801 108.800 0.160 0.000 2.179 76 G HA2 -0.381 3.575 3.960 -0.005 0.000 0.260 76 G HA3 -0.381 3.575 3.960 -0.005 0.000 0.260 76 G C 1.280 176.238 174.900 0.097 0.000 0.977 76 G CA 0.288 45.453 45.100 0.109 0.000 0.641 76 G HN 0.452 nan 8.290 nan 0.000 0.533 77 A N -0.286 122.603 122.820 0.115 0.000 1.917 77 A HA 0.040 4.357 4.320 -0.005 0.000 0.219 77 A C 2.492 180.104 177.584 0.046 0.000 1.182 77 A CA 2.941 55.025 52.037 0.080 0.000 0.633 77 A CB -0.925 18.120 19.000 0.075 0.000 0.819 77 A HN 0.881 nan 8.150 nan 0.000 0.448 78 T N 0.174 114.746 114.554 0.030 0.000 2.674 78 T HA -0.169 4.178 4.350 -0.005 0.000 0.265 78 T C 1.977 176.687 174.700 0.018 0.000 1.039 78 T CA 1.783 63.891 62.100 0.012 0.000 1.150 78 T CB -0.353 68.507 68.868 -0.013 0.000 0.864 78 T HN 0.475 nan 8.240 nan 0.000 0.427 79 M N 0.542 120.149 119.600 0.011 0.000 2.082 79 M HA -0.122 4.355 4.480 -0.005 0.000 0.258 79 M C 2.484 178.800 176.300 0.026 0.000 1.071 79 M CA 1.607 56.913 55.300 0.010 0.000 1.103 79 M CB -0.570 32.031 32.600 -0.000 0.000 1.307 79 M HN 0.167 nan 8.290 nan 0.000 0.409 80 M N -0.320 119.298 119.600 0.029 0.000 2.106 80 M HA -0.192 4.285 4.480 -0.005 0.000 0.259 80 M C 2.141 178.465 176.300 0.040 0.000 1.068 80 M CA 1.735 57.053 55.300 0.031 0.000 1.100 80 M CB -1.520 31.099 32.600 0.031 0.000 1.351 80 M HN 0.194 nan 8.290 nan 0.000 0.404 81 R N 0.791 121.320 120.500 0.047 0.000 2.096 81 R HA 0.009 4.345 4.340 -0.005 0.000 0.235 81 R C 2.120 178.484 176.300 0.107 0.000 1.127 81 R CA 1.861 57.998 56.100 0.061 0.000 0.968 81 R CB -0.789 29.547 30.300 0.060 0.000 0.861 81 R HN 0.339 nan 8.270 nan 0.000 0.440 82 A N -0.335 122.554 122.820 0.115 0.000 1.873 82 A HA -0.069 4.247 4.320 -0.005 0.000 0.215 82 A C 2.297 179.979 177.584 0.163 0.000 1.186 82 A CA 1.669 53.812 52.037 0.177 0.000 0.616 82 A CB -0.712 18.333 19.000 0.075 0.000 0.823 82 A HN 0.168 nan 8.150 nan 0.000 0.442 83 V N 0.363 120.329 119.914 0.088 0.000 2.343 83 V HA -0.290 3.827 4.120 -0.005 0.000 0.247 83 V C 2.570 178.695 176.094 0.051 0.000 1.051 83 V CA 2.398 64.736 62.300 0.064 0.000 1.036 83 V CB -0.769 31.076 31.823 0.037 0.000 0.654 83 V HN 0.821 nan 8.190 nan 0.000 0.451 84 E N 0.151 120.375 120.200 0.040 0.000 2.028 84 E HA -0.231 4.116 4.350 -0.005 0.000 0.191 84 E C 1.969 178.553 176.600 -0.027 0.000 0.988 84 E CA 1.189 57.594 56.400 0.008 0.000 0.799 84 E CB 0.024 29.727 29.700 0.006 0.000 0.755 84 E HN 0.375 nan 8.360 nan 0.000 0.447 85 K N -0.705 119.669 120.400 -0.044 0.000 2.379 85 K HA 0.015 4.332 4.320 -0.005 0.000 0.194 85 K C 0.525 176.852 176.600 -0.455 0.000 1.031 85 K CA 0.458 56.604 56.287 -0.235 0.000 1.037 85 K CB 0.402 32.723 32.500 -0.298 0.000 0.824 85 K HN 0.330 nan 8.250 nan 0.000 0.516 86 Y N 0.105 120.407 120.300 0.003 0.000 2.563 86 Y HA 0.076 4.625 4.550 -0.001 0.000 0.250 86 Y C -0.285 175.618 175.900 0.004 0.000 1.126 86 Y CA -1.203 56.900 58.100 0.004 0.000 1.231 86 Y CB 0.553 39.016 38.460 0.005 0.000 1.288 86 Y HN 0.039 nan 8.280 nan 0.000 0.537 87 D N 1.615 122.075 120.400 0.100 0.000 2.886 87 D HA -0.143 4.494 4.640 -0.005 0.000 0.221 87 D C -0.762 175.584 176.300 0.076 0.000 1.227 87 D CA 1.030 55.069 54.000 0.065 0.000 0.746 87 D CB -0.607 40.214 40.800 0.035 0.000 0.935 87 D HN 0.195 nan 8.370 nan 0.000 0.399 88 V N -0.760 119.203 119.914 0.081 0.000 3.102 88 V HA 0.631 4.748 4.120 -0.005 0.000 0.312 88 V C 0.458 176.577 176.094 0.042 0.000 1.135 88 V CA -1.141 61.196 62.300 0.060 0.000 1.022 88 V CB 1.885 33.745 31.823 0.061 0.000 1.056 88 V HN 0.308 nan 8.190 nan 0.000 0.436 89 N N 0.386 119.106 118.700 0.033 0.000 2.424 89 N HA 0.657 5.394 4.740 -0.005 0.000 0.257 89 N C -0.802 174.722 175.510 0.024 0.000 1.250 89 N CA -0.271 52.795 53.050 0.028 0.000 0.946 89 N CB 1.559 40.063 38.487 0.029 0.000 1.175 89 N HN 0.958 nan 8.380 nan 0.000 0.477 90 V N -2.200 117.725 119.914 0.019 0.000 2.891 90 V HA 0.551 4.668 4.120 -0.005 0.000 0.304 90 V C -0.875 175.218 176.094 -0.002 0.000 1.171 90 V CA -0.924 61.379 62.300 0.005 0.000 0.943 90 V CB 1.468 33.291 31.823 0.001 0.000 1.037 90 V HN 0.276 nan 8.190 nan 0.000 0.427 91 V N 3.192 123.090 119.914 -0.025 0.000 2.444 91 V HA 0.907 5.023 4.120 -0.005 0.000 0.294 91 V C 0.764 176.778 176.094 -0.134 0.000 1.022 91 V CA 0.308 62.575 62.300 -0.055 0.000 0.850 91 V CB 1.643 33.453 31.823 -0.022 0.000 0.992 91 V HN 1.322 nan 8.190 nan 0.000 0.426 92 G N 4.320 113.051 108.800 -0.115 0.000 2.452 92 G HA2 0.722 4.678 3.960 -0.005 0.000 0.324 92 G HA3 0.722 4.678 3.960 -0.005 0.000 0.324 92 G C -1.553 173.261 174.900 -0.143 0.000 1.214 92 G CA -0.511 44.512 45.100 -0.128 0.000 0.947 92 G HN 0.411 nan 8.290 nan 0.000 0.478 93 L N 0.824 121.955 121.223 -0.154 0.000 2.346 93 L HA 0.856 5.193 4.340 -0.005 0.000 0.274 93 L C 0.383 177.191 176.870 -0.104 0.000 1.007 93 L CA -0.730 54.035 54.840 -0.124 0.000 0.818 93 L CB 2.179 44.161 42.059 -0.129 0.000 1.284 93 L HN 0.634 nan 8.230 nan 0.000 0.424 94 T N 1.983 116.477 114.554 -0.099 0.000 2.885 94 T HA 0.527 4.873 4.350 -0.005 0.000 0.322 94 T C -0.165 174.472 174.700 -0.106 0.000 1.387 94 T CA -0.455 61.569 62.100 -0.126 0.000 1.041 94 T CB 0.770 69.526 68.868 -0.187 0.000 1.287 94 T HN 0.454 nan 8.240 nan 0.000 0.491 95 L N 2.240 123.399 121.223 -0.107 0.000 2.700 95 L HA 0.414 4.751 4.340 -0.005 0.000 0.234 95 L C 0.967 177.780 176.870 -0.095 0.000 1.156 95 L CA -0.273 54.519 54.840 -0.081 0.000 0.946 95 L CB 0.556 42.582 42.059 -0.055 0.000 1.216 95 L HN 0.484 nan 8.230 nan 0.000 0.493 96 S N 0.131 115.741 115.700 -0.150 0.000 2.438 96 S HA 0.275 4.742 4.470 -0.005 0.000 0.316 96 S C 1.065 175.568 174.600 -0.161 0.000 1.084 96 S CA -0.654 57.440 58.200 -0.177 0.000 1.107 96 S CB 1.075 64.086 63.200 -0.315 0.000 0.981 96 S HN 0.211 nan 8.310 nan 0.000 0.466 97 K N 3.771 124.115 120.400 -0.093 0.000 2.020 97 K HA -0.145 4.171 4.320 -0.005 0.000 0.212 97 K C 1.555 178.121 176.600 -0.057 0.000 1.050 97 K CA 1.875 58.128 56.287 -0.057 0.000 0.929 97 K CB -0.208 32.280 32.500 -0.020 0.000 0.714 97 K HN 0.526 nan 8.250 nan 0.000 0.443 98 N N 1.178 119.848 118.700 -0.051 0.000 2.104 98 N HA -0.179 4.558 4.740 -0.005 0.000 0.190 98 N C 1.787 177.228 175.510 -0.115 0.000 1.024 98 N CA 1.372 54.437 53.050 0.025 0.000 0.853 98 N CB -0.244 38.347 38.487 0.174 0.000 1.008 98 N HN 0.326 nan 8.380 nan 0.000 0.424 99 Q N 0.117 119.579 119.800 -0.563 0.000 2.079 99 Q HA 0.061 4.398 4.340 -0.005 0.000 0.200 99 Q C 2.099 177.965 176.000 -0.223 0.000 0.974 99 Q CA 1.407 56.740 55.803 -0.784 0.000 0.840 99 Q CB -0.128 28.014 28.738 -0.994 0.000 0.898 99 Q HN 0.416 nan 8.270 nan 0.000 0.430 100 A N 1.454 124.177 122.820 -0.163 0.000 1.855 100 A HA -0.265 4.052 4.320 -0.005 0.000 0.215 100 A C 1.827 179.406 177.584 -0.008 0.000 1.191 100 A CA 1.746 53.739 52.037 -0.074 0.000 0.613 100 A CB -0.923 18.035 19.000 -0.069 0.000 0.829 100 A HN 0.420 nan 8.150 nan 0.000 0.442 101 N N -0.754 117.957 118.700 0.018 0.000 2.021 101 N HA -0.308 4.429 4.740 -0.005 0.000 0.198 101 N C 1.720 177.290 175.510 0.099 0.000 1.041 101 N CA 2.537 55.622 53.050 0.058 0.000 0.862 101 N CB -0.499 38.039 38.487 0.085 0.000 1.048 101 N HN 0.659 nan 8.380 nan 0.000 0.427 102 H N -0.651 118.474 119.070 0.092 0.000 2.265 102 H HA -0.092 4.461 4.556 -0.006 0.000 0.295 102 H C 1.915 177.302 175.328 0.098 0.000 1.084 102 H CA 2.598 58.739 56.048 0.155 0.000 1.261 102 H CB -0.596 29.392 29.762 0.376 0.000 1.360 102 H HN 0.146 nan 8.280 nan 0.000 0.487 103 V N 0.725 120.651 119.914 0.020 0.000 2.407 103 V HA -0.258 3.858 4.120 -0.005 0.000 0.248 103 V C 2.416 178.465 176.094 -0.075 0.000 1.055 103 V CA 2.103 64.363 62.300 -0.066 0.000 1.049 103 V CB -0.656 31.170 31.823 0.004 0.000 0.662 103 V HN 0.512 nan 8.190 nan 0.000 0.455 104 Q N -0.323 119.453 119.800 -0.039 0.000 2.096 104 Q HA -0.273 4.064 4.340 -0.005 0.000 0.204 104 Q C 2.418 178.392 176.000 -0.042 0.000 0.982 104 Q CA 1.854 57.639 55.803 -0.031 0.000 0.850 104 Q CB -0.216 28.514 28.738 -0.013 0.000 0.901 104 Q HN 0.700 nan 8.270 nan 0.000 0.422 105 Q N 0.278 120.044 119.800 -0.056 0.000 2.079 105 Q HA -0.115 4.222 4.340 -0.005 0.000 0.200 105 Q C 2.209 178.159 176.000 -0.084 0.000 0.974 105 Q CA 0.862 56.631 55.803 -0.058 0.000 0.840 105 Q CB -0.107 28.602 28.738 -0.048 0.000 0.898 105 Q HN 0.403 nan 8.270 nan 0.000 0.430 106 L N 0.156 121.290 121.223 -0.149 0.000 2.079 106 L HA -0.171 4.165 4.340 -0.005 0.000 0.210 106 L C 2.141 178.968 176.870 -0.072 0.000 1.081 106 L CA 0.817 55.576 54.840 -0.136 0.000 0.752 106 L CB -0.043 41.896 42.059 -0.200 0.000 0.896 106 L HN 0.115 nan 8.230 nan 0.000 0.433 107 V N -0.198 119.681 119.914 -0.059 0.000 2.951 107 V HA 0.070 4.186 4.120 -0.005 0.000 0.255 107 V C 1.416 177.496 176.094 -0.023 0.000 1.088 107 V CA 0.489 62.770 62.300 -0.033 0.000 1.109 107 V CB -0.315 31.492 31.823 -0.026 0.000 0.724 107 V HN 0.393 nan 8.190 nan 0.000 0.471 108 A N 1.060 123.864 122.820 -0.026 0.000 2.555 108 A HA 0.091 4.408 4.320 -0.005 0.000 0.233 108 A C 0.993 178.569 177.584 -0.013 0.000 1.060 108 A CA 0.439 52.466 52.037 -0.017 0.000 0.759 108 A CB -0.290 18.701 19.000 -0.016 0.000 0.995 108 A HN 0.733 nan 8.150 nan 0.000 0.506 109 N N -0.104 118.591 118.700 -0.008 0.000 2.740 109 N HA -0.149 4.588 4.740 -0.005 0.000 0.248 109 N C -0.064 175.443 175.510 -0.006 0.000 1.062 109 N CA 1.170 54.216 53.050 -0.006 0.000 0.704 109 N CB -1.483 37.000 38.487 -0.007 0.000 0.968 109 N HN 0.743 nan 8.380 nan 0.000 0.547 110 S N 0.379 116.076 115.700 -0.005 0.000 2.430 110 S HA 0.182 4.649 4.470 -0.005 0.000 0.282 110 S C 1.427 176.027 174.600 -0.001 0.000 1.186 110 S CA -0.255 57.943 58.200 -0.004 0.000 1.060 110 S CB 0.946 64.144 63.200 -0.003 0.000 0.966 110 S HN 0.392 nan 8.310 nan 0.000 0.501 111 E N 4.684 124.883 120.200 -0.001 0.000 2.158 111 E HA -0.040 4.307 4.350 -0.005 0.000 0.191 111 E C 0.659 177.259 176.600 0.001 0.000 0.982 111 E CA 0.416 56.816 56.400 -0.000 0.000 0.823 111 E CB -0.366 29.334 29.700 -0.001 0.000 0.766 111 E HN 0.604 nan 8.360 nan 0.000 0.468 112 N N 1.552 120.253 118.700 0.002 0.000 2.138 112 N HA -0.137 4.599 4.740 -0.005 0.000 0.271 112 N C 0.168 175.681 175.510 0.006 0.000 1.272 112 N CA 0.386 53.438 53.050 0.004 0.000 0.819 112 N CB 0.433 38.923 38.487 0.005 0.000 1.052 112 N HN 0.300 nan 8.380 nan 0.000 0.479 113 L N 3.482 124.709 121.223 0.007 0.000 2.855 113 L HA 0.079 4.416 4.340 -0.005 0.000 0.257 113 L C 0.408 177.285 176.870 0.012 0.000 1.206 113 L CA 0.276 55.121 54.840 0.008 0.000 1.042 113 L CB -0.408 41.655 42.059 0.007 0.000 1.321 113 L HN 0.155 nan 8.230 nan 0.000 0.417 114 R N 0.037 120.545 120.500 0.013 0.000 2.514 114 R HA 0.267 4.604 4.340 -0.005 0.000 0.296 114 R C -0.472 175.837 176.300 0.016 0.000 1.012 114 R CA -0.483 55.627 56.100 0.017 0.000 0.897 114 R CB 1.824 32.137 30.300 0.021 0.000 1.184 114 R HN -0.088 nan 8.270 nan 0.000 0.440 115 S N 2.244 117.954 115.700 0.018 0.000 2.533 115 S HA 0.167 4.634 4.470 -0.005 0.000 0.282 115 S C -0.408 174.202 174.600 0.017 0.000 1.304 115 S CA 0.120 58.331 58.200 0.018 0.000 1.063 115 S CB 0.197 63.410 63.200 0.022 0.000 0.881 115 S HN 0.358 nan 8.310 nan 0.000 0.493 116 K N 4.266 124.674 120.400 0.012 0.000 2.579 116 K HA 0.420 4.737 4.320 -0.005 0.000 0.250 116 K C -0.937 175.667 176.600 0.006 0.000 0.952 116 K CA -0.486 55.806 56.287 0.007 0.000 0.857 116 K CB 1.729 34.230 32.500 0.002 0.000 1.123 116 K HN 0.547 nan 8.250 nan 0.000 0.433 117 R N 1.516 122.020 120.500 0.007 0.000 2.621 117 R HA 0.529 4.866 4.340 -0.005 0.000 0.292 117 R C -0.873 175.422 176.300 -0.007 0.000 0.969 117 R CA -0.984 55.122 56.100 0.009 0.000 0.887 117 R CB 2.136 32.455 30.300 0.033 0.000 1.180 117 R HN 0.176 nan 8.270 nan 0.000 0.450 118 V N 4.577 124.484 119.914 -0.011 0.000 2.495 118 V HA 0.498 4.615 4.120 -0.005 0.000 0.298 118 V C -0.438 175.644 176.094 -0.019 0.000 1.031 118 V CA -0.766 61.517 62.300 -0.029 0.000 0.871 118 V CB 1.817 33.619 31.823 -0.034 0.000 0.988 118 V HN 0.540 nan 8.190 nan 0.000 0.432 119 L N 4.734 125.938 121.223 -0.032 0.000 2.385 119 L HA 0.512 4.849 4.340 -0.005 0.000 0.273 119 L C -0.234 176.617 176.870 -0.031 0.000 0.990 119 L CA -0.455 54.378 54.840 -0.012 0.000 0.821 119 L CB 2.169 44.242 42.059 0.024 0.000 1.279 119 L HN 0.478 nan 8.230 nan 0.000 0.412 120 L N 4.028 125.237 121.223 -0.023 0.000 2.536 120 L HA 0.594 4.931 4.340 -0.005 0.000 0.242 120 L C -0.188 176.667 176.870 -0.025 0.000 1.280 120 L CA 0.214 55.032 54.840 -0.037 0.000 1.221 120 L CB -0.136 41.902 42.059 -0.035 0.000 1.449 120 L HN 0.828 nan 8.230 nan 0.000 0.405 121 A N 1.164 123.972 122.820 -0.020 0.000 2.564 121 A HA 0.817 5.134 4.320 -0.005 0.000 0.288 121 A C -0.218 177.352 177.584 -0.024 0.000 1.164 121 A CA -0.215 51.815 52.037 -0.012 0.000 0.712 121 A CB 1.267 20.287 19.000 0.033 0.000 1.303 121 A HN 0.493 nan 8.150 nan 0.000 0.418 122 G N -0.706 108.062 108.800 -0.054 0.000 2.451 122 G HA2 0.441 4.398 3.960 -0.005 0.000 0.303 122 G HA3 0.441 4.398 3.960 -0.005 0.000 0.303 122 G C 0.860 175.727 174.900 -0.056 0.000 1.166 122 G CA 0.019 45.055 45.100 -0.106 0.000 0.884 122 G HN 1.196 nan 8.290 nan 0.000 0.514 123 W N 0.743 122.072 121.300 0.049 0.000 2.364 123 W HA -0.094 4.562 4.660 -0.006 0.000 0.281 123 W C 0.829 177.447 176.519 0.165 0.000 1.219 123 W CA 1.133 58.550 57.345 0.121 0.000 1.220 123 W CB -0.375 29.202 29.460 0.196 0.000 1.127 123 W HN 0.567 nan 8.180 nan 0.000 0.556 124 E N 1.169 120.923 120.200 -0.743 0.000 2.516 124 E HA -0.133 4.214 4.350 -0.005 0.000 0.199 124 E C 1.226 177.715 176.600 -0.184 0.000 1.069 124 E CA 0.958 56.973 56.400 -0.641 0.000 0.876 124 E CB -0.712 28.387 29.700 -1.001 0.000 0.843 124 E HN 0.580 nan 8.360 nan 0.000 0.530 125 Q N -0.570 119.201 119.800 -0.049 0.000 2.127 125 Q HA 0.236 4.573 4.340 -0.005 0.000 0.222 125 Q C -0.615 175.461 176.000 0.126 0.000 0.794 125 Q CA -0.400 55.411 55.803 0.013 0.000 1.010 125 Q CB 0.480 29.209 28.738 -0.016 0.000 1.170 125 Q HN 0.195 nan 8.270 nan 0.000 0.479 126 F N 2.502 122.471 119.950 0.033 0.000 2.408 126 F HA 0.287 4.811 4.527 -0.005 0.000 0.344 126 F C -0.586 175.245 175.800 0.051 0.000 1.112 126 F CA -0.738 57.292 58.000 0.050 0.000 1.096 126 F CB 0.995 40.047 39.000 0.086 0.000 1.129 126 F HN -0.055 nan 8.300 nan 0.000 0.486 127 D N 5.885 125.908 120.400 -0.629 0.000 2.735 127 D HA 0.137 4.773 4.640 -0.005 0.000 0.291 127 D C -0.940 175.015 176.300 -0.576 0.000 1.205 127 D CA -0.096 53.645 54.000 -0.431 0.000 0.777 127 D CB 0.717 41.395 40.800 -0.202 0.000 1.234 127 D HN 0.583 nan 8.370 nan 0.000 0.520 128 E N 0.939 120.639 120.200 -0.834 0.000 2.314 128 E HA 0.368 4.715 4.350 -0.005 0.000 0.272 128 E C -2.748 173.749 176.600 -0.170 0.000 0.884 128 E CA -2.178 53.925 56.400 -0.494 0.000 0.753 128 E CB 2.880 32.242 29.700 -0.564 0.000 1.213 128 E HN -0.140 nan 8.360 nan 0.000 0.432 129 P HA -0.005 nan 4.420 nan 0.000 0.266 129 P C -1.046 176.277 177.300 0.038 0.000 1.215 129 P CA 0.015 63.103 63.100 -0.020 0.000 0.763 129 P CB 0.322 32.006 31.700 -0.026 0.000 0.806 130 V N 0.355 120.306 119.914 0.061 0.000 2.962 130 V HA 0.451 4.567 4.120 -0.005 0.000 0.313 130 V C 0.351 176.469 176.094 0.039 0.000 1.099 130 V CA -0.603 61.747 62.300 0.083 0.000 0.971 130 V CB 2.586 34.502 31.823 0.155 0.000 1.028 130 V HN 0.270 nan 8.190 nan 0.000 0.430 131 D N 0.804 121.221 120.400 0.029 0.000 2.301 131 D HA 0.152 4.789 4.640 -0.005 0.000 0.206 131 D C 0.346 176.650 176.300 0.007 0.000 0.979 131 D CA 0.728 54.734 54.000 0.010 0.000 0.874 131 D CB 0.545 41.349 40.800 0.006 0.000 0.968 131 D HN 0.411 nan 8.370 nan 0.000 0.510 132 R N 0.129 120.633 120.500 0.006 0.000 2.643 132 R HA 0.535 4.872 4.340 -0.005 0.000 0.269 132 R C -0.904 175.390 176.300 -0.009 0.000 1.037 132 R CA -0.513 55.585 56.100 -0.003 0.000 0.894 132 R CB 2.142 32.422 30.300 -0.033 0.000 1.238 132 R HN -0.081 nan 8.270 nan 0.000 0.459 133 I N 1.228 121.790 120.570 -0.013 0.000 2.545 133 I HA 0.475 4.641 4.170 -0.005 0.000 0.292 133 I C -0.527 175.565 176.117 -0.042 0.000 1.040 133 I CA -1.191 60.086 61.300 -0.038 0.000 1.068 133 I CB 2.523 40.481 38.000 -0.070 0.000 1.251 133 I HN 0.135 nan 8.210 nan 0.000 0.424 134 V N 4.804 124.691 119.914 -0.044 0.000 2.709 134 V HA 0.622 4.739 4.120 -0.005 0.000 0.308 134 V C -0.970 175.109 176.094 -0.026 0.000 1.062 134 V CA -0.050 62.230 62.300 -0.033 0.000 0.901 134 V CB 2.226 34.021 31.823 -0.045 0.000 1.003 134 V HN 0.738 nan 8.190 nan 0.000 0.425 135 S N 6.842 122.539 115.700 -0.006 0.000 2.721 135 S HA 0.614 5.080 4.470 -0.005 0.000 0.264 135 S C -1.009 173.603 174.600 0.019 0.000 1.161 135 S CA -0.465 57.727 58.200 -0.014 0.000 1.113 135 S CB 0.516 63.696 63.200 -0.034 0.000 1.079 135 S HN 0.615 nan 8.310 nan 0.000 0.479 136 I N 4.310 124.874 120.570 -0.010 0.000 2.328 136 I HA 0.405 4.572 4.170 -0.005 0.000 0.287 136 I C 1.182 177.307 176.117 0.014 0.000 1.012 136 I CA -0.673 60.617 61.300 -0.017 0.000 1.195 136 I CB 1.374 39.273 38.000 -0.167 0.000 1.350 136 I HN 0.658 nan 8.210 nan 0.000 0.464 137 G N 4.392 113.275 108.800 0.137 0.000 2.636 137 G HA2 0.509 4.466 3.960 -0.005 0.000 0.246 137 G HA3 0.509 4.466 3.960 -0.005 0.000 0.246 137 G C -0.272 174.701 174.900 0.122 0.000 1.216 137 G CA -0.319 44.863 45.100 0.137 0.000 0.854 137 G HN 0.720 nan 8.290 nan 0.000 0.572 138 A N 0.381 123.223 122.820 0.036 0.000 2.312 138 A HA 0.614 4.931 4.320 -0.005 0.000 0.326 138 A C 0.634 178.311 177.584 0.155 0.000 1.172 138 A CA -0.601 51.451 52.037 0.025 0.000 0.821 138 A CB 0.864 19.663 19.000 -0.335 0.000 1.166 138 A HN 0.681 nan 8.150 nan 0.000 0.493 139 F N 1.416 121.283 119.950 -0.138 0.000 2.155 139 F HA -0.251 4.273 4.527 -0.005 0.000 0.305 139 F C 1.901 177.498 175.800 -0.338 0.000 1.291 139 F CA 2.658 60.565 58.000 -0.155 0.000 1.241 139 F CB -0.671 37.961 39.000 -0.613 0.000 0.919 139 F HN 0.787 nan 8.300 nan 0.000 0.566 140 E N -0.722 119.115 120.200 -0.605 0.000 2.492 140 E HA -0.210 4.137 4.350 -0.005 0.000 0.204 140 E C -0.286 175.679 176.600 -1.058 0.000 1.073 140 E CA 0.643 56.530 56.400 -0.856 0.000 0.887 140 E CB -0.658 28.905 29.700 -0.230 0.000 0.813 140 E HN 0.478 nan 8.360 nan 0.000 0.562 141 H N -0.130 118.440 119.070 -0.834 0.000 2.821 141 H HA 0.212 4.765 4.556 -0.005 0.000 0.262 141 H C -0.883 174.124 175.328 -0.535 0.000 1.402 141 H CA -0.218 55.528 56.048 -0.503 0.000 1.293 141 H CB -0.613 29.012 29.762 -0.228 0.000 1.533 141 H HN -0.020 nan 8.280 nan 0.000 0.528 142 F N 0.878 120.850 119.950 0.036 0.000 2.436 142 F HA 0.584 5.108 4.527 -0.005 0.000 0.340 142 F C 0.889 176.656 175.800 -0.056 0.000 1.113 142 F CA -0.835 57.186 58.000 0.034 0.000 1.022 142 F CB 2.164 41.224 39.000 0.100 0.000 1.128 142 F HN 0.555 nan 8.300 nan 0.000 0.466 143 G N 2.036 110.809 108.800 -0.045 0.000 4.024 143 G HA2 0.020 3.977 3.960 -0.005 0.000 0.237 143 G HA3 0.020 3.977 3.960 -0.005 0.000 0.237 143 G C -1.023 173.842 174.900 -0.059 0.000 3.869 143 G CA -0.646 44.452 45.100 -0.002 0.000 0.560 143 G HN 0.754 nan 8.290 nan 0.000 0.230 144 H N 0.948 120.116 119.070 0.165 0.000 2.588 144 H HA 0.279 4.831 4.556 -0.006 0.000 0.223 144 H C 0.142 175.498 175.328 0.047 0.000 1.804 144 H CA 0.124 56.249 56.048 0.128 0.000 1.269 144 H CB 0.786 30.443 29.762 -0.175 0.000 1.670 144 H HN 0.549 nan 8.280 nan 0.000 0.539 145 E N 0.815 121.150 120.200 0.226 0.000 2.660 145 E HA 0.154 4.501 4.350 -0.005 0.000 0.216 145 E C 0.700 177.444 176.600 0.240 0.000 0.986 145 E CA -0.026 56.482 56.400 0.180 0.000 1.037 145 E CB 0.888 30.664 29.700 0.128 0.000 1.041 145 E HN 0.268 nan 8.360 nan 0.000 0.480 146 R N -0.203 120.509 120.500 0.354 0.000 2.637 146 R HA 0.170 4.507 4.340 -0.005 0.000 0.446 146 R C 0.250 176.822 176.300 0.453 0.000 1.024 146 R CA -0.107 56.231 56.100 0.397 0.000 1.080 146 R CB 0.320 30.895 30.300 0.459 0.000 1.421 146 R HN 0.074 nan 8.270 nan 0.000 0.593 147 Y N 0.968 121.401 120.300 0.221 0.000 2.293 147 Y HA -0.188 4.358 4.550 -0.005 0.000 0.291 147 Y C 1.834 177.996 175.900 0.437 0.000 1.137 147 Y CA 1.398 59.673 58.100 0.291 0.000 1.202 147 Y CB 0.008 38.651 38.460 0.305 0.000 0.990 147 Y HN 0.134 nan 8.280 nan 0.000 0.537 148 D N -0.740 119.926 120.400 0.445 0.000 2.084 148 D HA -0.171 4.466 4.640 -0.005 0.000 0.194 148 D C 2.266 178.763 176.300 0.328 0.000 0.990 148 D CA 1.524 55.719 54.000 0.325 0.000 0.826 148 D CB -0.211 40.715 40.800 0.209 0.000 0.971 148 D HN 0.252 nan 8.370 nan 0.000 0.453 149 A N -0.401 122.619 122.820 0.334 0.000 1.972 149 A HA -0.145 4.172 4.320 -0.005 0.000 0.219 149 A C 2.032 179.818 177.584 0.337 0.000 1.169 149 A CA 0.921 53.168 52.037 0.349 0.000 0.635 149 A CB -0.967 18.289 19.000 0.427 0.000 0.810 149 A HN 0.364 nan 8.150 nan 0.000 0.446 150 F N -0.164 119.781 119.950 -0.008 0.000 2.095 150 F HA -0.149 4.374 4.527 -0.006 0.000 0.298 150 F C 1.821 177.391 175.800 -0.384 0.000 1.104 150 F CA 1.558 59.202 58.000 -0.595 0.000 1.232 150 F CB -0.525 37.827 39.000 -1.080 0.000 0.987 150 F HN 0.231 nan 8.300 nan 0.000 0.475 151 F N -0.029 119.758 119.950 -0.272 0.000 2.186 151 F HA -0.138 4.386 4.527 -0.005 0.000 0.299 151 F C 2.680 178.466 175.800 -0.023 0.000 1.090 151 F CA 1.434 59.252 58.000 -0.304 0.000 1.307 151 F CB -1.240 37.663 39.000 -0.163 0.000 1.019 151 F HN -0.150 nan 8.300 nan 0.000 0.489 152 S N 0.304 116.136 115.700 0.221 0.000 2.383 152 S HA -0.196 4.271 4.470 -0.005 0.000 0.229 152 S C 1.983 176.694 174.600 0.186 0.000 1.030 152 S CA 1.245 59.572 58.200 0.212 0.000 1.002 152 S CB -0.540 62.770 63.200 0.183 0.000 0.829 152 S HN 0.256 nan 8.310 nan 0.000 0.467 153 L N 1.559 122.839 121.223 0.094 0.000 2.131 153 L HA 0.183 4.519 4.340 -0.005 0.000 0.206 153 L C 2.311 179.173 176.870 -0.014 0.000 1.087 153 L CA 1.567 56.452 54.840 0.074 0.000 0.767 153 L CB -1.063 41.089 42.059 0.154 0.000 0.917 153 L HN 0.222 nan 8.230 nan 0.000 0.441 154 A N -1.270 121.426 122.820 -0.207 0.000 1.902 154 A HA -0.309 4.007 4.320 -0.005 0.000 0.217 154 A C 2.278 180.010 177.584 0.246 0.000 1.181 154 A CA 1.916 53.855 52.037 -0.163 0.000 0.623 154 A CB -1.005 17.648 19.000 -0.578 0.000 0.818 154 A HN 0.691 nan 8.150 nan 0.000 0.443 155 H N -0.578 118.693 119.070 0.335 0.000 2.326 155 H HA 0.002 4.555 4.556 -0.005 0.000 0.301 155 H C 2.074 177.442 175.328 0.067 0.000 1.081 155 H CA 1.794 57.963 56.048 0.202 0.000 1.334 155 H CB -0.133 29.742 29.762 0.189 0.000 1.385 155 H HN 0.375 nan 8.280 nan 0.000 0.504 156 R N -0.216 120.370 120.500 0.143 0.000 2.357 156 R HA -0.016 4.320 4.340 -0.005 0.000 0.202 156 R C 0.629 176.930 176.300 0.001 0.000 1.047 156 R CA 0.776 56.913 56.100 0.061 0.000 1.034 156 R CB 0.035 30.399 30.300 0.106 0.000 0.875 156 R HN 0.433 nan 8.270 nan 0.000 0.473 157 L N -0.950 120.270 121.223 -0.004 0.000 2.953 157 L HA 0.238 4.575 4.340 -0.005 0.000 0.258 157 L C 0.169 177.032 176.870 -0.013 0.000 1.100 157 L CA -0.248 54.593 54.840 0.002 0.000 0.971 157 L CB 0.377 42.473 42.059 0.061 0.000 1.474 157 L HN 0.003 nan 8.230 nan 0.000 0.540 158 L N 1.104 122.307 121.223 -0.034 0.000 2.418 158 L HA 0.319 4.656 4.340 -0.005 0.000 0.265 158 L C -2.106 174.699 176.870 -0.108 0.000 1.143 158 L CA -1.740 53.075 54.840 -0.043 0.000 0.809 158 L CB 0.389 42.449 42.059 0.002 0.000 1.124 158 L HN -0.264 nan 8.230 nan 0.000 0.456 159 P HA 0.037 nan 4.420 nan 0.000 0.272 159 P C 0.130 177.358 177.300 -0.120 0.000 1.240 159 P CA -0.211 62.839 63.100 -0.083 0.000 0.791 159 P CB 0.646 32.318 31.700 -0.047 0.000 0.978 160 A N 1.819 124.574 122.820 -0.107 0.000 2.042 160 A HA -0.201 4.115 4.320 -0.005 0.000 0.222 160 A C 1.195 178.718 177.584 -0.101 0.000 1.167 160 A CA 2.245 54.215 52.037 -0.111 0.000 0.649 160 A CB -1.130 17.828 19.000 -0.070 0.000 0.809 160 A HN 0.713 nan 8.150 nan 0.000 0.457 161 D N -1.350 119.005 120.400 -0.076 0.000 2.623 161 D HA 0.236 4.872 4.640 -0.005 0.000 0.252 161 D C 0.657 176.931 176.300 -0.044 0.000 1.294 161 D CA 0.301 54.269 54.000 -0.055 0.000 0.824 161 D CB -0.609 40.173 40.800 -0.030 0.000 1.070 161 D HN 0.246 nan 8.370 nan 0.000 0.487 162 G N 0.333 109.093 108.800 -0.066 0.000 2.559 162 G HA2 0.367 4.324 3.960 -0.005 0.000 0.235 162 G HA3 0.367 4.324 3.960 -0.005 0.000 0.235 162 G C -0.157 174.764 174.900 0.035 0.000 1.266 162 G CA -0.025 45.061 45.100 -0.023 0.000 0.847 162 G HN 0.130 nan 8.290 nan 0.000 0.583 163 V N 2.619 122.579 119.914 0.078 0.000 2.876 163 V HA 0.686 4.803 4.120 -0.005 0.000 0.312 163 V C 0.004 176.177 176.094 0.133 0.000 1.085 163 V CA -0.733 61.646 62.300 0.131 0.000 0.945 163 V CB 1.976 33.840 31.823 0.069 0.000 1.017 163 V HN 0.907 nan 8.190 nan 0.000 0.428 164 M N 4.431 124.130 119.600 0.166 0.000 2.446 164 M HA 0.738 5.215 4.480 -0.005 0.000 0.294 164 M C -2.444 173.884 176.300 0.046 0.000 1.158 164 M CA -0.749 54.582 55.300 0.052 0.000 0.899 164 M CB 2.218 34.778 32.600 -0.067 0.000 1.687 164 M HN 0.628 nan 8.290 nan 0.000 0.455 165 L N 5.477 126.714 121.223 0.023 0.000 2.333 165 L HA 0.672 5.009 4.340 -0.005 0.000 0.280 165 L C -1.939 174.969 176.870 0.063 0.000 1.004 165 L CA -0.301 54.571 54.840 0.054 0.000 0.820 165 L CB 1.754 43.830 42.059 0.029 0.000 1.247 165 L HN 0.740 nan 8.230 nan 0.000 0.416 166 L N 5.040 126.342 121.223 0.133 0.000 2.319 166 L HA 0.415 4.752 4.340 -0.005 0.000 0.281 166 L C -0.981 176.003 176.870 0.190 0.000 1.005 166 L CA -0.703 54.238 54.840 0.169 0.000 0.828 166 L CB 1.368 43.566 42.059 0.232 0.000 1.227 166 L HN 0.662 nan 8.230 nan 0.000 0.415 167 H N 2.368 121.471 119.070 0.053 0.000 2.641 167 H HA 0.490 5.043 4.556 -0.005 0.000 0.295 167 H C -0.723 174.674 175.328 0.115 0.000 1.070 167 H CA 0.045 56.104 56.048 0.019 0.000 1.257 167 H CB 1.201 30.958 29.762 -0.009 0.000 1.393 167 H HN 0.580 nan 8.280 nan 0.000 0.464 168 T N 4.733 119.337 114.554 0.084 0.000 2.868 168 T HA 0.354 4.701 4.350 -0.005 0.000 0.306 168 T C -0.639 174.175 174.700 0.190 0.000 1.224 168 T CA -0.783 61.483 62.100 0.276 0.000 1.012 168 T CB 0.924 70.036 68.868 0.407 0.000 1.221 168 T HN 0.511 nan 8.240 nan 0.000 0.499 169 I N 3.541 124.301 120.570 0.317 0.000 2.428 169 I HA 0.391 4.558 4.170 -0.005 0.000 0.289 169 I C 0.791 176.952 176.117 0.074 0.000 1.019 169 I CA -0.399 61.073 61.300 0.287 0.000 1.351 169 I CB 1.604 39.882 38.000 0.463 0.000 1.412 169 I HN 0.785 nan 8.210 nan 0.000 0.513 170 T N 1.839 116.420 114.554 0.044 0.000 2.916 170 T HA 0.751 5.098 4.350 -0.005 0.000 0.292 170 T C -0.207 174.450 174.700 -0.073 0.000 1.064 170 T CA -0.814 61.275 62.100 -0.019 0.000 1.011 170 T CB 2.000 70.931 68.868 0.105 0.000 1.152 170 T HN 0.690 nan 8.240 nan 0.000 0.510 171 G N 0.722 109.464 108.800 -0.096 0.000 2.537 171 G HA2 0.603 4.560 3.960 -0.005 0.000 0.323 171 G HA3 0.603 4.560 3.960 -0.005 0.000 0.323 171 G C -0.931 173.924 174.900 -0.074 0.000 1.207 171 G CA -1.011 44.022 45.100 -0.112 0.000 0.976 171 G HN 0.721 nan 8.290 nan 0.000 0.487 172 L N 2.027 123.187 121.223 -0.104 0.000 2.360 172 L HA 0.176 4.513 4.340 -0.005 0.000 0.276 172 L C 0.632 177.482 176.870 -0.035 0.000 1.121 172 L CA -0.292 54.485 54.840 -0.106 0.000 0.845 172 L CB 0.700 42.578 42.059 -0.301 0.000 1.143 172 L HN 0.582 nan 8.230 nan 0.000 0.452 173 H N 6.609 125.640 119.070 -0.066 0.000 2.732 173 H HA 0.079 4.632 4.556 -0.005 0.000 0.351 173 H C -1.673 173.643 175.328 -0.020 0.000 1.090 173 H CA -1.232 54.797 56.048 -0.031 0.000 1.431 173 H CB 1.541 31.297 29.762 -0.011 0.000 1.447 173 H HN 0.359 nan 8.280 nan 0.000 0.582 174 P HA -0.183 nan 4.420 nan 0.000 0.218 174 P C 0.307 177.712 177.300 0.174 0.000 1.154 174 P CA 2.296 65.423 63.100 0.046 0.000 0.872 174 P CB 0.212 31.921 31.700 0.015 0.000 0.790 175 K N -0.950 119.681 120.400 0.384 0.000 2.446 175 K HA 0.083 4.400 4.320 -0.005 0.000 0.203 175 K C 1.530 178.339 176.600 0.349 0.000 1.027 175 K CA 0.107 56.583 56.287 0.315 0.000 1.166 175 K CB 0.173 32.832 32.500 0.265 0.000 0.869 175 K HN 0.228 nan 8.250 nan 0.000 0.504 176 E N 1.525 121.887 120.200 0.270 0.000 2.372 176 E HA 0.002 4.349 4.350 -0.005 0.000 0.201 176 E C 1.361 178.106 176.600 0.241 0.000 0.938 176 E CA -0.029 56.502 56.400 0.217 0.000 0.944 176 E CB 0.217 29.993 29.700 0.128 0.000 0.937 176 E HN 0.318 nan 8.360 nan 0.000 0.495 177 I N -0.374 120.178 120.570 -0.030 0.000 3.974 177 I HA -0.152 4.015 4.170 -0.005 0.000 0.055 177 I C -0.166 175.940 176.117 -0.019 0.000 0.892 177 I CA 0.926 62.112 61.300 -0.190 0.000 1.201 177 I CB -0.956 36.841 38.000 -0.339 0.000 1.086 177 I HN 0.189 nan 8.210 nan 0.000 0.492 178 H N 0.173 119.229 119.070 -0.022 0.000 4.882 178 H HA -0.011 4.542 4.556 -0.005 0.000 0.307 178 H C 0.160 175.487 175.328 -0.001 0.000 0.642 178 H CA 0.373 56.420 56.048 -0.002 0.000 0.772 178 H CB -0.893 28.868 29.762 -0.001 0.000 1.125 178 H HN 0.911 nan 8.280 nan 0.000 0.328 179 E N 0.353 120.626 120.200 0.122 0.000 2.199 179 E HA -0.376 3.971 4.350 -0.005 0.000 0.208 179 E C 0.053 176.682 176.600 0.048 0.000 1.310 179 E CA 1.210 57.652 56.400 0.071 0.000 0.709 179 E CB -0.518 29.222 29.700 0.067 0.000 1.127 179 E HN 0.571 nan 8.360 nan 0.000 0.354 180 R N -0.161 120.365 120.500 0.042 0.000 2.394 180 R HA 0.161 4.498 4.340 -0.005 0.000 0.220 180 R C 1.539 177.861 176.300 0.036 0.000 0.887 180 R CA 0.795 56.924 56.100 0.047 0.000 1.034 180 R CB 1.065 31.409 30.300 0.075 0.000 1.179 180 R HN 0.740 nan 8.270 nan 0.000 0.561 181 G N 1.599 110.408 108.800 0.015 0.000 2.131 181 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.201 181 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.201 181 G C -0.123 174.752 174.900 -0.042 0.000 1.000 181 G CA -0.056 45.039 45.100 -0.008 0.000 0.680 181 G HN 0.110 nan 8.290 nan 0.000 0.514 182 L N -0.835 120.347 121.223 -0.067 0.000 2.309 182 L HA 0.634 4.971 4.340 -0.005 0.000 0.261 182 L C -2.010 174.658 176.870 -0.336 0.000 1.021 182 L CA -2.636 52.070 54.840 -0.223 0.000 0.823 182 L CB 1.327 43.316 42.059 -0.116 0.000 1.366 182 L HN -0.150 nan 8.230 nan 0.000 0.423 183 P HA 0.093 nan 4.420 nan 0.000 0.266 183 P C -0.003 177.173 177.300 -0.208 0.000 1.193 183 P CA 0.021 62.844 63.100 -0.462 0.000 0.770 183 P CB 0.394 31.709 31.700 -0.641 0.000 0.836 184 M N -0.210 119.356 119.600 -0.057 0.000 2.356 184 M HA 0.076 4.553 4.480 -0.005 0.000 0.262 184 M C 0.614 176.966 176.300 0.087 0.000 1.097 184 M CA 0.100 55.414 55.300 0.023 0.000 0.991 184 M CB -1.049 31.550 32.600 -0.002 0.000 1.450 184 M HN 0.337 nan 8.290 nan 0.000 0.495 185 S N -0.319 115.449 115.700 0.113 0.000 2.596 185 S HA 0.150 4.617 4.470 -0.005 0.000 0.260 185 S C 0.843 175.571 174.600 0.214 0.000 1.336 185 S CA -0.415 57.881 58.200 0.161 0.000 0.993 185 S CB 0.671 63.958 63.200 0.145 0.000 0.923 185 S HN 0.338 nan 8.310 nan 0.000 0.567 186 F N 0.904 120.906 119.950 0.088 0.000 2.456 186 F HA 0.093 4.617 4.527 -0.005 0.000 0.298 186 F C 2.335 178.188 175.800 0.088 0.000 1.104 186 F CA 1.227 59.273 58.000 0.078 0.000 1.435 186 F CB -0.678 38.349 39.000 0.046 0.000 1.078 186 F HN 0.672 nan 8.300 nan 0.000 0.546 187 T N 0.122 114.768 114.554 0.153 0.000 2.812 187 T HA -0.150 4.197 4.350 -0.005 0.000 0.264 187 T C 1.665 176.406 174.700 0.069 0.000 1.042 187 T CA 1.430 63.577 62.100 0.078 0.000 1.140 187 T CB -0.557 68.368 68.868 0.095 0.000 0.870 187 T HN 0.334 nan 8.240 nan 0.000 0.445 188 F N 2.108 122.059 119.950 0.001 0.000 2.163 188 F HA 0.142 4.666 4.527 -0.006 0.000 0.297 188 F C 2.414 178.225 175.800 0.019 0.000 1.094 188 F CA 0.806 58.830 58.000 0.041 0.000 1.290 188 F CB -0.590 38.435 39.000 0.043 0.000 1.017 188 F HN 0.122 nan 8.300 nan 0.000 0.483 189 A N 0.828 123.691 122.820 0.072 0.000 1.883 189 A HA -0.252 4.064 4.320 -0.005 0.000 0.217 189 A C 2.397 179.860 177.584 -0.203 0.000 1.186 189 A CA 1.937 53.964 52.037 -0.018 0.000 0.624 189 A CB -0.970 18.000 19.000 -0.051 0.000 0.822 189 A HN 0.478 nan 8.150 nan 0.000 0.444 190 R N -1.846 118.458 120.500 -0.327 0.000 2.081 190 R HA -0.170 4.167 4.340 -0.005 0.000 0.235 190 R C 1.961 178.200 176.300 -0.102 0.000 1.131 190 R CA 1.871 57.800 56.100 -0.285 0.000 0.960 190 R CB -0.463 29.627 30.300 -0.351 0.000 0.856 190 R HN 0.462 nan 8.270 nan 0.000 0.436 191 F N 1.179 120.957 119.950 -0.288 0.000 2.075 191 F HA -0.180 4.344 4.527 -0.005 0.000 0.297 191 F C 1.925 177.556 175.800 -0.281 0.000 1.113 191 F CA 1.214 59.054 58.000 -0.267 0.000 1.218 191 F CB -0.519 38.282 39.000 -0.331 0.000 0.984 191 F HN -0.004 nan 8.300 nan 0.000 0.472 192 L N 0.500 121.351 121.223 -0.620 0.000 2.079 192 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 192 L C 2.377 179.009 176.870 -0.397 0.000 1.081 192 L CA 1.870 56.257 54.840 -0.754 0.000 0.752 192 L CB -1.309 40.055 42.059 -1.158 0.000 0.896 192 L HN 0.210 nan 8.230 nan 0.000 0.433 193 K N -0.104 120.162 120.400 -0.223 0.000 2.097 193 K HA -0.235 4.082 4.320 -0.005 0.000 0.206 193 K C 2.070 178.585 176.600 -0.141 0.000 1.049 193 K CA 1.319 57.524 56.287 -0.137 0.000 0.933 193 K CB -0.516 31.920 32.500 -0.107 0.000 0.717 193 K HN 0.118 nan 8.250 nan 0.000 0.442 194 F N 0.801 120.594 119.950 -0.262 0.000 2.075 194 F HA -0.068 4.456 4.527 -0.005 0.000 0.297 194 F C 1.701 177.318 175.800 -0.305 0.000 1.113 194 F CA 1.609 59.470 58.000 -0.231 0.000 1.218 194 F CB -0.292 38.608 39.000 -0.167 0.000 0.984 194 F HN -0.022 nan 8.300 nan 0.000 0.472 195 I N -0.327 119.973 120.570 -0.449 0.000 2.194 195 I HA -0.329 3.838 4.170 -0.005 0.000 0.246 195 I C 2.283 178.106 176.117 -0.491 0.000 1.093 195 I CA 1.379 62.337 61.300 -0.571 0.000 1.355 195 I CB -0.659 36.992 38.000 -0.582 0.000 1.046 195 I HN 0.057 nan 8.210 nan 0.000 0.413 196 V N 0.208 119.895 119.914 -0.379 0.000 2.358 196 V HA -0.246 3.871 4.120 -0.005 0.000 0.246 196 V C 2.382 178.288 176.094 -0.313 0.000 1.047 196 V CA 2.395 64.516 62.300 -0.298 0.000 1.035 196 V CB -0.714 30.969 31.823 -0.234 0.000 0.658 196 V HN 0.460 nan 8.190 nan 0.000 0.452 197 T N -0.902 113.459 114.554 -0.321 0.000 3.014 197 T HA -0.046 4.301 4.350 -0.005 0.000 0.263 197 T C 1.726 176.235 174.700 -0.318 0.000 1.078 197 T CA 0.873 62.806 62.100 -0.279 0.000 1.135 197 T CB -0.034 68.710 68.868 -0.207 0.000 0.895 197 T HN 0.411 nan 8.240 nan 0.000 0.480 198 E N 0.150 120.051 120.200 -0.499 0.000 2.307 198 E HA 0.194 4.541 4.350 -0.005 0.000 0.195 198 E C 1.705 178.043 176.600 -0.437 0.000 0.975 198 E CA 0.438 56.522 56.400 -0.526 0.000 0.878 198 E CB 0.366 29.505 29.700 -0.935 0.000 0.845 198 E HN 0.421 nan 8.360 nan 0.000 0.488 199 I N -1.358 118.913 120.570 -0.497 0.000 3.674 199 I HA 0.158 4.325 4.170 -0.005 0.000 0.248 199 I C 0.402 176.305 176.117 -0.357 0.000 1.134 199 I CA 0.436 61.390 61.300 -0.576 0.000 1.519 199 I CB -0.331 37.080 38.000 -0.982 0.000 1.598 199 I HN -0.158 nan 8.210 nan 0.000 0.442 200 F N 2.346 122.197 119.950 -0.164 0.000 2.445 200 F HA 0.359 4.883 4.527 -0.005 0.000 0.348 200 F C -1.950 173.684 175.800 -0.277 0.000 1.125 200 F CA -1.673 56.212 58.000 -0.192 0.000 0.983 200 F CB 1.670 40.544 39.000 -0.212 0.000 1.198 200 F HN -0.137 nan 8.300 nan 0.000 0.436 201 P HA 0.076 nan 4.420 nan 0.000 0.231 201 P C 0.825 178.230 177.300 0.175 0.000 1.168 201 P CA 0.825 63.911 63.100 -0.022 0.000 0.779 201 P CB 0.510 32.001 31.700 -0.349 0.000 0.844 202 G N -1.798 106.959 108.800 -0.073 0.000 2.215 202 G HA2 0.126 4.083 3.960 -0.005 0.000 0.198 202 G HA3 0.126 4.083 3.960 -0.005 0.000 0.198 202 G C 0.199 175.075 174.900 -0.041 0.000 1.047 202 G CA -0.570 44.498 45.100 -0.053 0.000 0.747 202 G HN 0.673 nan 8.290 nan 0.000 0.495 203 G N -1.178 107.514 108.800 -0.180 0.000 2.623 203 G HA2 0.645 4.602 3.960 -0.005 0.000 0.290 203 G HA3 0.645 4.602 3.960 -0.005 0.000 0.290 203 G C -0.589 174.219 174.900 -0.153 0.000 1.437 203 G CA -1.062 43.998 45.100 -0.066 0.000 0.798 203 G HN 0.423 nan 8.290 nan 0.000 0.488 204 R N 0.186 120.678 120.500 -0.014 0.000 2.316 204 R HA 0.387 4.724 4.340 -0.005 0.000 0.314 204 R C -0.325 175.992 176.300 0.029 0.000 1.069 204 R CA -0.113 55.976 56.100 -0.018 0.000 0.959 204 R CB 0.671 30.986 30.300 0.025 0.000 0.987 204 R HN 0.298 nan 8.270 nan 0.000 0.446 205 L N 5.414 126.580 121.223 -0.095 0.000 2.325 205 L HA 0.529 4.866 4.340 -0.005 0.000 0.278 205 L C -1.883 174.867 176.870 -0.200 0.000 1.023 205 L CA -2.306 52.434 54.840 -0.166 0.000 0.811 205 L CB 1.806 43.727 42.059 -0.231 0.000 1.249 205 L HN 0.396 nan 8.230 nan 0.000 0.431 206 P HA 0.168 nan 4.420 nan 0.000 0.281 206 P C -0.935 176.270 177.300 -0.159 0.000 1.249 206 P CA -0.432 62.487 63.100 -0.303 0.000 0.810 206 P CB 1.571 32.931 31.700 -0.567 0.000 1.008 207 S N 1.212 116.861 115.700 -0.084 0.000 2.654 207 S HA 0.335 4.801 4.470 -0.005 0.000 0.283 207 S C 1.527 176.139 174.600 0.020 0.000 1.180 207 S CA -0.838 57.369 58.200 0.011 0.000 1.021 207 S CB 0.586 63.851 63.200 0.108 0.000 1.018 207 S HN 0.359 nan 8.310 nan 0.000 0.532 208 I N 1.252 121.869 120.570 0.077 0.000 2.163 208 I HA -0.100 4.067 4.170 -0.005 0.000 0.243 208 I C -0.846 175.226 176.117 -0.075 0.000 1.085 208 I CA 1.222 62.566 61.300 0.074 0.000 1.347 208 I CB -1.444 36.652 38.000 0.159 0.000 1.044 208 I HN 0.519 nan 8.210 nan 0.000 0.408 209 P HA -0.226 nan 4.420 nan 0.000 0.215 209 P C 1.930 179.172 177.300 -0.096 0.000 1.157 209 P CA 1.580 64.605 63.100 -0.126 0.000 0.868 209 P CB -0.108 31.415 31.700 -0.295 0.000 0.788 210 M N -0.560 119.023 119.600 -0.029 0.000 2.106 210 M HA -0.185 4.292 4.480 -0.005 0.000 0.259 210 M C 1.585 177.806 176.300 -0.133 0.000 1.068 210 M CA 2.102 57.370 55.300 -0.054 0.000 1.100 210 M CB -0.521 32.047 32.600 -0.052 0.000 1.351 210 M HN -0.214 nan 8.290 nan 0.000 0.404 211 V N 0.499 120.289 119.914 -0.208 0.000 2.307 211 V HA -0.269 3.847 4.120 -0.005 0.000 0.245 211 V C 2.232 178.107 176.094 -0.365 0.000 1.045 211 V CA 1.916 64.058 62.300 -0.263 0.000 1.024 211 V CB -1.060 30.414 31.823 -0.582 0.000 0.651 211 V HN 0.555 nan 8.190 nan 0.000 0.449 212 Q N -0.169 119.424 119.800 -0.344 0.000 2.181 212 Q HA -0.248 4.088 4.340 -0.005 0.000 0.205 212 Q C 2.249 178.123 176.000 -0.210 0.000 0.980 212 Q CA 1.829 57.484 55.803 -0.247 0.000 0.862 212 Q CB -0.136 28.505 28.738 -0.161 0.000 0.905 212 Q HN 0.732 nan 8.270 nan 0.000 0.429 213 E N -0.243 119.845 120.200 -0.187 0.000 2.051 213 E HA -0.115 4.232 4.350 -0.005 0.000 0.189 213 E C 2.159 178.642 176.600 -0.195 0.000 0.979 213 E CA 0.895 57.207 56.400 -0.146 0.000 0.803 213 E CB -0.032 29.614 29.700 -0.090 0.000 0.761 213 E HN 0.282 nan 8.360 nan 0.000 0.451 214 C N 0.902 120.054 119.300 -0.246 0.000 2.422 214 C HA -0.088 4.369 4.460 -0.005 0.000 0.279 214 C C 2.825 177.423 174.990 -0.654 0.000 1.305 214 C CA 0.943 59.775 59.018 -0.310 0.000 1.757 214 C CB -0.878 26.755 27.740 -0.178 0.000 1.962 214 C HN 0.504 nan 8.230 nan 0.000 0.499 215 A N -0.407 121.871 122.820 -0.903 0.000 1.874 215 A HA -0.083 4.234 4.320 -0.005 0.000 0.214 215 A C 2.180 179.616 177.584 -0.247 0.000 1.189 215 A CA 1.660 53.138 52.037 -0.932 0.000 0.615 215 A CB -0.740 17.861 19.000 -0.664 0.000 0.830 215 A HN 0.473 nan 8.150 nan 0.000 0.443 216 S N -0.498 115.093 115.700 -0.181 0.000 2.653 216 S HA 0.248 4.715 4.470 -0.005 0.000 0.233 216 S C 1.081 175.638 174.600 -0.071 0.000 0.970 216 S CA 0.688 58.843 58.200 -0.076 0.000 0.947 216 S CB -0.186 62.972 63.200 -0.071 0.000 0.771 216 S HN 0.749 nan 8.310 nan 0.000 0.538 217 A N 0.830 123.592 122.820 -0.096 0.000 2.610 217 A HA 0.421 4.738 4.320 -0.005 0.000 0.291 217 A C 0.627 178.184 177.584 -0.045 0.000 1.116 217 A CA -0.455 51.543 52.037 -0.065 0.000 0.963 217 A CB 0.344 19.308 19.000 -0.061 0.000 1.220 217 A HN 0.315 nan 8.150 nan 0.000 0.530 218 N N -0.490 118.196 118.700 -0.022 0.000 2.142 218 N HA 0.174 4.910 4.740 -0.005 0.000 0.233 218 N C 0.727 176.180 175.510 -0.094 0.000 1.335 218 N CA 0.818 53.877 53.050 0.016 0.000 0.837 218 N CB 1.440 40.038 38.487 0.184 0.000 1.238 218 N HN 0.731 nan 8.380 nan 0.000 0.501 219 G N 0.790 109.515 108.800 -0.125 0.000 2.135 219 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.183 219 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.183 219 G C -0.399 174.408 174.900 -0.156 0.000 1.004 219 G CA -0.357 44.581 45.100 -0.269 0.000 0.677 219 G HN 0.184 nan 8.290 nan 0.000 0.512 220 F N 0.045 120.012 119.950 0.028 0.000 2.618 220 F HA 0.789 5.312 4.527 -0.006 0.000 0.332 220 F C 0.418 176.228 175.800 0.016 0.000 1.061 220 F CA -0.489 57.555 58.000 0.072 0.000 0.974 220 F CB 2.518 41.607 39.000 0.149 0.000 1.310 220 F HN -0.038 nan 8.300 nan 0.000 0.491 221 T N 1.216 115.922 114.554 0.254 0.000 3.066 221 T HA 0.267 4.614 4.350 -0.005 0.000 0.318 221 T C -1.036 173.757 174.700 0.156 0.000 0.979 221 T CA -0.596 61.585 62.100 0.136 0.000 1.025 221 T CB 0.975 69.888 68.868 0.074 0.000 1.002 221 T HN 0.264 nan 8.240 nan 0.000 0.453 222 V N 4.194 124.178 119.914 0.118 0.000 2.416 222 V HA -0.004 4.113 4.120 -0.005 0.000 0.260 222 V C 1.721 177.885 176.094 0.116 0.000 1.018 222 V CA 0.699 63.076 62.300 0.128 0.000 1.120 222 V CB -0.450 31.419 31.823 0.076 0.000 1.081 222 V HN 0.993 nan 8.190 nan 0.000 0.474 223 T N 4.370 119.000 114.554 0.126 0.000 2.857 223 T HA -0.022 4.325 4.350 -0.005 0.000 0.266 223 T C 0.937 175.692 174.700 0.091 0.000 1.048 223 T CA 1.260 63.417 62.100 0.096 0.000 1.139 223 T CB 0.036 68.958 68.868 0.089 0.000 0.874 223 T HN 0.642 nan 8.240 nan 0.000 0.455 224 R N -0.249 120.321 120.500 0.117 0.000 2.680 224 R HA 0.533 4.870 4.340 -0.005 0.000 0.269 224 R C -2.406 173.981 176.300 0.145 0.000 1.026 224 R CA -0.481 55.680 56.100 0.101 0.000 0.889 224 R CB 1.812 32.150 30.300 0.063 0.000 1.241 224 R HN -0.060 nan 8.270 nan 0.000 0.463 225 V N 3.435 123.415 119.914 0.110 0.000 2.385 225 V HA 0.257 4.374 4.120 -0.005 0.000 0.277 225 V C -0.692 175.383 176.094 -0.032 0.000 1.012 225 V CA -0.607 61.748 62.300 0.093 0.000 0.832 225 V CB 1.272 33.233 31.823 0.231 0.000 1.028 225 V HN 0.705 nan 8.190 nan 0.000 0.436 226 Q N 2.673 122.399 119.800 -0.123 0.000 2.278 226 Q HA 0.562 4.899 4.340 -0.005 0.000 0.257 226 Q C -0.157 175.750 176.000 -0.156 0.000 0.928 226 Q CA -0.071 55.664 55.803 -0.113 0.000 0.932 226 Q CB 1.573 30.238 28.738 -0.120 0.000 1.221 226 Q HN 0.714 nan 8.270 nan 0.000 0.434 227 S N 4.104 119.760 115.700 -0.073 0.000 2.525 227 S HA 0.407 4.873 4.470 -0.005 0.000 0.278 227 S C 0.028 174.642 174.600 0.025 0.000 1.234 227 S CA -0.594 57.582 58.200 -0.041 0.000 1.058 227 S CB 0.428 63.633 63.200 0.008 0.000 0.983 227 S HN 0.775 nan 8.310 nan 0.000 0.495 228 L N 4.770 126.024 121.223 0.052 0.000 3.202 228 L HA 0.292 4.629 4.340 -0.005 0.000 0.278 228 L C 1.939 178.903 176.870 0.156 0.000 1.268 228 L CA -0.139 54.825 54.840 0.207 0.000 1.034 228 L CB -0.052 42.090 42.059 0.138 0.000 1.407 228 L HN 0.750 nan 8.230 nan 0.000 0.581 229 Q N 1.547 121.417 119.800 0.116 0.000 2.062 229 Q HA -0.211 4.126 4.340 -0.005 0.000 0.209 229 Q C -0.627 175.381 176.000 0.013 0.000 0.996 229 Q CA 2.334 58.222 55.803 0.142 0.000 0.859 229 Q CB -0.421 28.420 28.738 0.172 0.000 0.920 229 Q HN 0.337 nan 8.270 nan 0.000 0.415 230 P HA -0.193 nan 4.420 nan 0.000 0.214 230 P C 0.741 177.920 177.300 -0.203 0.000 1.163 230 P CA 1.501 64.485 63.100 -0.193 0.000 0.883 230 P CB -0.271 31.231 31.700 -0.330 0.000 0.788 231 H N -2.233 116.844 119.070 0.013 0.000 2.357 231 H HA -0.193 4.360 4.556 -0.005 0.000 0.296 231 H C 1.999 177.290 175.328 -0.062 0.000 1.108 231 H CA 1.405 57.492 56.048 0.065 0.000 1.273 231 H CB -1.167 28.715 29.762 0.200 0.000 1.367 231 H HN 0.193 nan 8.280 nan 0.000 0.498 232 Y N 0.978 121.157 120.300 -0.202 0.000 2.293 232 Y HA -0.072 4.475 4.550 -0.004 0.000 0.291 232 Y C 2.693 178.248 175.900 -0.574 0.000 1.137 232 Y CA 0.528 58.298 58.100 -0.549 0.000 1.202 232 Y CB -0.586 37.195 38.460 -1.132 0.000 0.990 232 Y HN 0.188 nan 8.280 nan 0.000 0.537 233 A N -0.185 122.491 122.820 -0.241 0.000 1.883 233 A HA -0.250 4.067 4.320 -0.005 0.000 0.217 233 A C 2.350 179.812 177.584 -0.203 0.000 1.186 233 A CA 2.066 53.986 52.037 -0.196 0.000 0.624 233 A CB -0.637 18.288 19.000 -0.125 0.000 0.822 233 A HN 0.415 nan 8.150 nan 0.000 0.444 234 K N -1.105 119.156 120.400 -0.233 0.000 2.103 234 K HA -0.090 4.226 4.320 -0.005 0.000 0.204 234 K C 2.022 178.465 176.600 -0.262 0.000 1.052 234 K CA 1.578 57.677 56.287 -0.313 0.000 0.945 234 K CB -0.248 31.895 32.500 -0.594 0.000 0.722 234 K HN 0.471 nan 8.250 nan 0.000 0.443 235 T N 2.055 116.480 114.554 -0.214 0.000 2.622 235 T HA -0.155 4.191 4.350 -0.005 0.000 0.266 235 T C 1.790 176.053 174.700 -0.727 0.000 1.047 235 T CA 1.510 63.349 62.100 -0.435 0.000 1.159 235 T CB -0.258 68.222 68.868 -0.646 0.000 0.863 235 T HN 0.157 nan 8.240 nan 0.000 0.422 236 L N 0.768 121.662 121.223 -0.549 0.000 2.127 236 L HA -0.154 4.182 4.340 -0.005 0.000 0.211 236 L C 2.427 179.212 176.870 -0.143 0.000 1.089 236 L CA 1.170 55.819 54.840 -0.320 0.000 0.757 236 L CB -0.583 41.331 42.059 -0.242 0.000 0.899 236 L HN 0.175 nan 8.230 nan 0.000 0.434 237 D N -0.135 120.166 120.400 -0.164 0.000 2.144 237 D HA -0.124 4.513 4.640 -0.005 0.000 0.200 237 D C 2.342 178.617 176.300 -0.042 0.000 0.978 237 D CA 1.069 55.010 54.000 -0.098 0.000 0.833 237 D CB -0.035 40.690 40.800 -0.125 0.000 0.961 237 D HN 0.228 nan 8.370 nan 0.000 0.470 238 L N -0.683 120.506 121.223 -0.056 0.000 2.156 238 L HA -0.091 4.246 4.340 -0.005 0.000 0.208 238 L C 2.140 179.139 176.870 0.215 0.000 1.095 238 L CA 0.465 55.338 54.840 0.055 0.000 0.770 238 L CB -0.220 41.882 42.059 0.072 0.000 0.914 238 L HN 0.167 nan 8.230 nan 0.000 0.439 239 W N 0.513 121.858 121.300 0.074 0.000 2.409 239 W HA -0.113 4.543 4.660 -0.006 0.000 0.299 239 W C 3.047 179.487 176.519 -0.131 0.000 1.203 239 W CA 1.218 58.586 57.345 0.039 0.000 1.298 239 W CB -1.314 28.136 29.460 -0.017 0.000 1.127 239 W HN 0.296 nan 8.180 nan 0.000 0.528 240 S N 0.328 116.095 115.700 0.110 0.000 2.368 240 S HA -0.046 4.420 4.470 -0.005 0.000 0.224 240 S C 2.074 176.703 174.600 0.049 0.000 1.029 240 S CA 1.363 59.572 58.200 0.016 0.000 0.988 240 S CB -0.919 62.281 63.200 -0.001 0.000 0.838 240 S HN 0.058 nan 8.310 nan 0.000 0.462 241 A N 2.501 125.363 122.820 0.070 0.000 1.858 241 A HA 0.269 4.586 4.320 -0.005 0.000 0.216 241 A C 2.594 180.239 177.584 0.101 0.000 1.190 241 A CA 1.913 53.994 52.037 0.073 0.000 0.617 241 A CB -1.613 17.423 19.000 0.059 0.000 0.827 241 A HN 0.870 nan 8.150 nan 0.000 0.443 242 A N -0.524 122.380 122.820 0.140 0.000 1.908 242 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 242 A C 2.161 179.833 177.584 0.146 0.000 1.181 242 A CA 1.890 54.021 52.037 0.156 0.000 0.627 242 A CB -0.695 18.448 19.000 0.237 0.000 0.818 242 A HN 0.750 nan 8.150 nan 0.000 0.445 243 L N -0.033 121.279 121.223 0.149 0.000 2.046 243 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 243 L C 2.577 179.583 176.870 0.226 0.000 1.077 243 L CA 2.746 57.668 54.840 0.136 0.000 0.747 243 L CB -0.810 41.248 42.059 -0.000 0.000 0.896 243 L HN 0.645 nan 8.230 nan 0.000 0.432 244 Q N -0.609 119.317 119.800 0.209 0.000 2.096 244 Q HA -0.215 4.122 4.340 -0.005 0.000 0.204 244 Q C 2.015 178.107 176.000 0.152 0.000 0.982 244 Q CA 1.845 57.806 55.803 0.263 0.000 0.850 244 Q CB -0.269 28.575 28.738 0.176 0.000 0.901 244 Q HN 0.619 nan 8.270 nan 0.000 0.422 245 A N 0.532 123.414 122.820 0.102 0.000 2.125 245 A HA -0.128 4.189 4.320 -0.005 0.000 0.219 245 A C 0.799 178.402 177.584 0.032 0.000 1.156 245 A CA 1.419 53.490 52.037 0.058 0.000 0.671 245 A CB -0.188 18.843 19.000 0.052 0.000 0.794 245 A HN 0.545 nan 8.150 nan 0.000 0.459 246 N N -1.258 117.466 118.700 0.040 0.000 2.338 246 N HA 0.140 4.877 4.740 -0.005 0.000 0.251 246 N C 0.844 176.331 175.510 -0.039 0.000 1.199 246 N CA 0.073 53.120 53.050 -0.005 0.000 0.879 246 N CB 0.431 38.908 38.487 -0.017 0.000 1.159 246 N HN 0.525 nan 8.380 nan 0.000 0.514 247 K N 1.012 121.365 120.400 -0.079 0.000 2.059 247 K HA -0.167 4.150 4.320 -0.005 0.000 0.212 247 K C 1.901 178.310 176.600 -0.317 0.000 1.050 247 K CA 1.829 57.880 56.287 -0.392 0.000 0.927 247 K CB -0.349 31.852 32.500 -0.498 0.000 0.714 247 K HN 0.288 nan 8.250 nan 0.000 0.447 248 G N 0.658 109.352 108.800 -0.176 0.000 2.545 248 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.217 248 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.217 248 G C 1.356 176.206 174.900 -0.084 0.000 1.218 248 G CA 1.182 46.211 45.100 -0.119 0.000 0.787 248 G HN 0.474 nan 8.290 nan 0.000 0.571 249 Q N 0.252 120.016 119.800 -0.061 0.000 2.061 249 Q HA -0.039 4.298 4.340 -0.005 0.000 0.204 249 Q C 3.044 179.041 176.000 -0.004 0.000 0.984 249 Q CA 1.413 57.194 55.803 -0.036 0.000 0.846 249 Q CB -0.349 28.363 28.738 -0.044 0.000 0.902 249 Q HN 0.483 nan 8.270 nan 0.000 0.421 250 A N 1.123 123.945 122.820 0.003 0.000 1.873 250 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 250 A C 2.060 179.741 177.584 0.161 0.000 1.193 250 A CA 1.613 53.741 52.037 0.152 0.000 0.629 250 A CB -0.859 18.278 19.000 0.228 0.000 0.826 250 A HN 0.369 nan 8.150 nan 0.000 0.447 251 I N -0.374 120.203 120.570 0.011 0.000 2.454 251 I HA -0.248 3.919 4.170 -0.005 0.000 0.254 251 I C 2.756 178.878 176.117 0.008 0.000 1.156 251 I CA 0.928 62.227 61.300 -0.001 0.000 1.433 251 I CB -0.313 37.633 38.000 -0.090 0.000 1.082 251 I HN 0.377 nan 8.210 nan 0.000 0.432 252 A N 0.673 123.494 122.820 0.002 0.000 1.970 252 A HA 0.013 4.330 4.320 -0.005 0.000 0.216 252 A C 2.275 179.868 177.584 0.015 0.000 1.170 252 A CA 0.867 52.904 52.037 0.001 0.000 0.645 252 A CB -0.348 18.646 19.000 -0.010 0.000 0.816 252 A HN 0.348 nan 8.150 nan 0.000 0.447 253 L N -1.373 119.875 121.223 0.042 0.000 2.162 253 L HA -0.062 4.275 4.340 -0.005 0.000 0.205 253 L C 2.408 179.290 176.870 0.019 0.000 1.086 253 L CA 0.819 55.686 54.840 0.046 0.000 0.778 253 L CB -0.244 41.872 42.059 0.095 0.000 0.928 253 L HN 0.411 nan 8.230 nan 0.000 0.446 254 Q N -0.490 119.317 119.800 0.013 0.000 2.653 254 Q HA 0.344 4.681 4.340 -0.005 0.000 0.212 254 Q C 0.327 176.311 176.000 -0.028 0.000 0.951 254 Q CA 0.558 56.318 55.803 -0.072 0.000 0.535 254 Q CB 0.675 29.258 28.738 -0.258 0.000 3.737 254 Q HN 0.333 nan 8.270 nan 0.000 0.401 255 S N -1.390 114.305 115.700 -0.008 0.000 2.636 255 S HA 0.239 4.705 4.470 -0.005 0.000 0.268 255 S C 0.298 174.944 174.600 0.077 0.000 1.159 255 S CA -0.519 57.695 58.200 0.022 0.000 0.815 255 S CB 1.529 64.733 63.200 0.007 0.000 1.130 255 S HN 0.374 nan 8.310 nan 0.000 0.471 256 E N 0.342 120.588 120.200 0.076 0.000 2.274 256 E HA -0.097 4.250 4.350 -0.005 0.000 0.194 256 E C 1.251 177.955 176.600 0.173 0.000 0.996 256 E CA 1.192 57.671 56.400 0.131 0.000 0.840 256 E CB -0.086 29.663 29.700 0.083 0.000 0.772 256 E HN 0.692 nan 8.360 nan 0.000 0.491 257 E N -0.291 119.974 120.200 0.109 0.000 2.072 257 E HA -0.123 4.224 4.350 -0.005 0.000 0.190 257 E C 2.148 178.810 176.600 0.104 0.000 0.982 257 E CA 1.149 57.605 56.400 0.092 0.000 0.803 257 E CB 0.200 29.930 29.700 0.050 0.000 0.755 257 E HN 0.126 nan 8.360 nan 0.000 0.453 258 V N 1.040 121.002 119.914 0.080 0.000 2.307 258 V HA -0.270 3.847 4.120 -0.005 0.000 0.245 258 V C 2.131 178.342 176.094 0.196 0.000 1.045 258 V CA 1.824 64.159 62.300 0.058 0.000 1.024 258 V CB -0.653 31.073 31.823 -0.161 0.000 0.651 258 V HN 0.281 nan 8.190 nan 0.000 0.449 259 Y N 1.597 121.975 120.300 0.130 0.000 2.081 259 Y HA -0.269 4.278 4.550 -0.006 0.000 0.280 259 Y C 2.636 178.675 175.900 0.231 0.000 1.163 259 Y CA 2.187 60.431 58.100 0.240 0.000 1.135 259 Y CB -0.266 38.298 38.460 0.174 0.000 0.970 259 Y HN 0.255 nan 8.280 nan 0.000 0.498 260 E N 0.106 120.367 120.200 0.102 0.000 2.110 260 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 260 E C 2.345 178.963 176.600 0.030 0.000 0.988 260 E CA 0.985 57.387 56.400 0.002 0.000 0.804 260 E CB -0.393 29.379 29.700 0.120 0.000 0.745 260 E HN 0.406 nan 8.360 nan 0.000 0.458 261 R N 0.546 121.107 120.500 0.101 0.000 2.073 261 R HA -0.168 4.169 4.340 -0.005 0.000 0.234 261 R C 2.001 178.367 176.300 0.110 0.000 1.134 261 R CA 1.303 57.462 56.100 0.098 0.000 0.952 261 R CB -0.610 29.738 30.300 0.079 0.000 0.850 261 R HN 0.225 nan 8.270 nan 0.000 0.433 262 Y N 0.300 120.643 120.300 0.072 0.000 2.200 262 Y HA -0.110 4.437 4.550 -0.005 0.000 0.290 262 Y C 2.608 178.545 175.900 0.061 0.000 1.137 262 Y CA 1.494 59.685 58.100 0.151 0.000 1.163 262 Y CB -0.220 38.357 38.460 0.196 0.000 0.988 262 Y HN -0.048 nan 8.280 nan 0.000 0.518 263 M N 0.031 119.638 119.600 0.012 0.000 2.106 263 M HA -0.266 4.211 4.480 -0.005 0.000 0.259 263 M C 1.749 178.033 176.300 -0.026 0.000 1.068 263 M CA 1.874 57.115 55.300 -0.098 0.000 1.100 263 M CB -0.884 31.540 32.600 -0.294 0.000 1.351 263 M HN 0.220 nan 8.290 nan 0.000 0.404 264 K N -1.761 118.650 120.400 0.019 0.000 2.305 264 K HA -0.110 4.207 4.320 -0.005 0.000 0.199 264 K C 1.783 178.406 176.600 0.038 0.000 1.047 264 K CA 0.559 56.868 56.287 0.038 0.000 0.976 264 K CB -0.068 32.490 32.500 0.097 0.000 0.765 264 K HN 0.234 nan 8.250 nan 0.000 0.474 265 Y N 1.181 121.462 120.300 -0.032 0.000 2.314 265 Y HA 0.016 4.562 4.550 -0.006 0.000 0.294 265 Y C 1.552 177.383 175.900 -0.115 0.000 1.119 265 Y CA 0.865 58.949 58.100 -0.026 0.000 1.179 265 Y CB 0.083 38.517 38.460 -0.043 0.000 1.025 265 Y HN -0.128 nan 8.280 nan 0.000 0.541 266 L N -0.905 120.306 121.223 -0.019 0.000 2.072 266 L HA -0.174 4.163 4.340 -0.005 0.000 0.205 266 L C 2.317 179.079 176.870 -0.182 0.000 1.079 266 L CA 1.706 56.526 54.840 -0.033 0.000 0.752 266 L CB -0.838 41.278 42.059 0.095 0.000 0.906 266 L HN 0.142 nan 8.230 nan 0.000 0.436 267 T N -0.313 114.129 114.554 -0.187 0.000 2.708 267 T HA -0.137 4.210 4.350 -0.005 0.000 0.266 267 T C 1.828 176.307 174.700 -0.368 0.000 1.037 267 T CA 1.464 63.441 62.100 -0.205 0.000 1.146 267 T CB -0.583 68.205 68.868 -0.135 0.000 0.865 267 T HN 0.548 nan 8.240 nan 0.000 0.435 268 G N 0.222 108.603 108.800 -0.699 0.000 2.421 268 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.216 268 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.216 268 G C 1.924 176.183 174.900 -1.068 0.000 1.171 268 G CA 1.071 45.378 45.100 -1.322 0.000 0.775 268 G HN 0.538 nan 8.290 nan 0.000 0.543 269 C N 0.902 119.651 119.300 -0.917 0.000 2.425 269 C HA 0.177 4.634 4.460 -0.005 0.000 0.277 269 C C 3.521 178.468 174.990 -0.072 0.000 1.280 269 C CA 0.732 59.519 59.018 -0.385 0.000 1.744 269 C CB -0.924 26.685 27.740 -0.219 0.000 1.989 269 C HN 0.575 nan 8.230 nan 0.000 0.491 270 A N 0.165 122.908 122.820 -0.128 0.000 1.933 270 A HA -0.202 4.114 4.320 -0.005 0.000 0.218 270 A C 1.992 179.590 177.584 0.025 0.000 1.175 270 A CA 2.043 54.062 52.037 -0.031 0.000 0.628 270 A CB -0.457 18.476 19.000 -0.111 0.000 0.814 270 A HN 0.569 nan 8.150 nan 0.000 0.444 271 E N -0.853 119.306 120.200 -0.067 0.000 2.072 271 E HA -0.090 4.256 4.350 -0.005 0.000 0.190 271 E C 2.010 178.608 176.600 -0.003 0.000 0.982 271 E CA 0.998 57.377 56.400 -0.035 0.000 0.803 271 E CB -0.234 29.426 29.700 -0.067 0.000 0.755 271 E HN 0.397 nan 8.360 nan 0.000 0.453 272 M N -0.499 119.069 119.600 -0.053 0.000 2.195 272 M HA -0.149 4.327 4.480 -0.005 0.000 0.260 272 M C 1.754 177.987 176.300 -0.112 0.000 1.066 272 M CA 1.369 56.610 55.300 -0.098 0.000 1.089 272 M CB -0.814 31.672 32.600 -0.190 0.000 1.377 272 M HN 0.162 nan 8.290 nan 0.000 0.411 273 F N 0.008 119.927 119.950 -0.051 0.000 2.206 273 F HA -0.064 4.460 4.527 -0.004 0.000 0.298 273 F C 2.330 178.126 175.800 -0.006 0.000 1.090 273 F CA 0.950 58.933 58.000 -0.027 0.000 1.323 273 F CB -0.377 38.593 39.000 -0.050 0.000 1.028 273 F HN 0.108 nan 8.300 nan 0.000 0.492 274 R N 0.695 121.292 120.500 0.163 0.000 2.377 274 R HA -0.058 4.279 4.340 -0.005 0.000 0.207 274 R C 1.565 177.914 176.300 0.082 0.000 1.075 274 R CA 1.267 57.421 56.100 0.090 0.000 1.035 274 R CB -0.574 29.753 30.300 0.046 0.000 0.857 274 R HN 0.507 nan 8.270 nan 0.000 0.475 275 I N -5.834 114.795 120.570 0.099 0.000 4.403 275 I HA 0.391 4.558 4.170 -0.005 0.000 0.331 275 I C 0.972 177.191 176.117 0.170 0.000 1.327 275 I CA 0.374 61.756 61.300 0.138 0.000 1.175 275 I CB 0.980 39.077 38.000 0.162 0.000 1.165 275 I HN 0.063 nan 8.210 nan 0.000 0.413 276 G N 1.343 110.211 108.800 0.113 0.000 2.179 276 G HA2 -0.350 3.606 3.960 -0.005 0.000 0.260 276 G HA3 -0.350 3.606 3.960 -0.005 0.000 0.260 276 G C 0.388 175.268 174.900 -0.034 0.000 0.977 276 G CA 0.643 45.771 45.100 0.047 0.000 0.641 276 G HN 0.481 nan 8.290 nan 0.000 0.533 277 Y N 0.106 120.351 120.300 -0.091 0.000 2.516 277 Y HA 0.328 4.875 4.550 -0.005 0.000 0.291 277 Y C 1.520 177.298 175.900 -0.202 0.000 1.131 277 Y CA 0.548 58.575 58.100 -0.123 0.000 1.281 277 Y CB 0.409 38.784 38.460 -0.141 0.000 1.013 277 Y HN 0.226 nan 8.280 nan 0.000 0.554 278 I N 0.270 120.722 120.570 -0.196 0.000 2.433 278 I HA 0.252 4.419 4.170 -0.005 0.000 0.292 278 I C -0.718 175.170 176.117 -0.381 0.000 1.001 278 I CA -0.760 60.266 61.300 -0.457 0.000 1.119 278 I CB 1.562 39.001 38.000 -0.934 0.000 1.289 278 I HN -0.090 nan 8.210 nan 0.000 0.438 279 D N 3.862 124.170 120.400 -0.153 0.000 2.552 279 D HA 0.574 5.211 4.640 -0.005 0.000 0.239 279 D C -1.497 174.966 176.300 0.270 0.000 1.139 279 D CA -0.318 53.761 54.000 0.131 0.000 0.914 279 D CB 3.011 43.850 40.800 0.066 0.000 1.461 279 D HN 0.207 nan 8.370 nan 0.000 0.462 280 V N 2.576 122.669 119.914 0.298 0.000 2.524 280 V HA 0.583 4.700 4.120 -0.005 0.000 0.297 280 V C -1.586 174.443 176.094 -0.109 0.000 1.035 280 V CA -0.470 61.936 62.300 0.178 0.000 0.867 280 V CB 1.194 33.228 31.823 0.352 0.000 1.004 280 V HN 0.552 nan 8.190 nan 0.000 0.426 281 N N 4.891 123.406 118.700 -0.309 0.000 2.265 281 N HA 0.500 5.237 4.740 -0.005 0.000 0.300 281 N C -1.417 173.609 175.510 -0.807 0.000 1.148 281 N CA -0.658 52.036 53.050 -0.593 0.000 0.772 281 N CB 2.687 40.690 38.487 -0.808 0.000 1.434 281 N HN 0.688 nan 8.380 nan 0.000 0.481 282 Q N 1.248 120.660 119.800 -0.648 0.000 2.325 282 Q HA 0.390 4.726 4.340 -0.005 0.000 0.262 282 Q C -1.032 174.727 176.000 -0.402 0.000 0.968 282 Q CA -0.263 55.296 55.803 -0.407 0.000 0.877 282 Q CB 1.348 29.966 28.738 -0.200 0.000 1.253 282 Q HN 0.445 nan 8.270 nan 0.000 0.448 283 F N 1.261 121.238 119.950 0.045 0.000 2.308 283 F HA 0.209 4.733 4.527 -0.005 0.000 0.370 283 F C 0.486 176.329 175.800 0.071 0.000 1.100 283 F CA -0.776 57.265 58.000 0.069 0.000 1.108 283 F CB 1.333 40.402 39.000 0.115 0.000 1.293 283 F HN 0.254 nan 8.300 nan 0.000 0.478 284 T N 2.931 117.613 114.554 0.213 0.000 2.750 284 T HA 0.068 4.414 4.350 -0.005 0.000 0.286 284 T C -0.134 174.689 174.700 0.205 0.000 0.911 284 T CA -0.143 62.053 62.100 0.160 0.000 1.130 284 T CB -0.333 68.600 68.868 0.108 0.000 0.873 284 T HN 0.563 nan 8.240 nan 0.000 0.536 285 C N 5.689 125.124 119.300 0.224 0.000 2.125 285 C HA 0.323 4.780 4.460 -0.005 0.000 0.355 285 C C 0.668 175.914 174.990 0.427 0.000 1.047 285 C CA -1.106 58.103 59.018 0.318 0.000 1.501 285 C CB -1.066 26.810 27.740 0.227 0.000 1.783 285 C HN 0.678 nan 8.230 nan 0.000 0.455 286 Q N 3.869 123.843 119.800 0.290 0.000 2.274 286 Q HA 0.326 4.663 4.340 -0.005 0.000 0.256 286 Q C 0.019 176.096 176.000 0.128 0.000 0.927 286 Q CA 0.362 56.279 55.803 0.189 0.000 0.939 286 Q CB 1.032 29.835 28.738 0.108 0.000 1.201 286 Q HN 0.864 nan 8.270 nan 0.000 0.426 287 K N 0.000 120.382 120.400 -0.031 0.000 2.780 287 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 287 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 287 K CB 0.000 32.072 32.500 -0.714 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543