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 1eyk_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.523 175.510 0.022 0.000 1.280 9 N CA 0.000 53.060 53.050 0.017 0.000 0.885 9 N CB 0.000 38.499 38.487 0.020 0.000 1.341 10 I N 3.515 124.100 120.570 0.024 0.000 2.683 10 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 10 I C -0.795 175.353 176.117 0.050 0.000 1.175 10 I CA 0.462 61.780 61.300 0.031 0.000 1.429 10 I CB 0.725 38.744 38.000 0.031 0.000 1.371 10 I HN 0.186 nan 8.210 nan 0.000 0.569 11 V N 6.956 126.906 119.914 0.060 0.000 2.482 11 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 11 V C 0.036 176.219 176.094 0.148 0.000 1.026 11 V CA -0.564 61.800 62.300 0.106 0.000 0.856 11 V CB 1.635 33.525 31.823 0.111 0.000 1.001 11 V HN 0.871 nan 8.190 nan 0.000 0.424 12 T N 1.726 116.396 114.554 0.193 0.000 2.927 12 T HA 0.539 4.889 4.350 -0.000 0.000 0.281 12 T C 1.158 176.073 174.700 0.358 0.000 0.998 12 T CA -0.573 61.675 62.100 0.248 0.000 1.019 12 T CB 1.681 70.651 68.868 0.170 0.000 1.061 12 T HN 0.367 nan 8.240 nan 0.000 0.518 13 L N 0.627 122.065 121.223 0.359 0.000 2.042 13 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 13 L C 2.765 179.710 176.870 0.126 0.000 1.076 13 L CA 1.863 56.767 54.840 0.107 0.000 0.749 13 L CB -0.861 41.067 42.059 -0.219 0.000 0.893 13 L HN 0.928 nan 8.230 nan 0.000 0.432 14 T N -0.877 113.748 114.554 0.118 0.000 2.635 14 T HA -0.303 4.047 4.350 -0.000 0.000 0.267 14 T C 1.929 176.691 174.700 0.104 0.000 1.040 14 T CA 1.837 63.986 62.100 0.083 0.000 1.156 14 T CB -0.281 68.629 68.868 0.070 0.000 0.863 14 T HN 0.339 nan 8.240 nan 0.000 0.430 15 R N -0.325 120.259 120.500 0.141 0.000 2.075 15 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 15 R C 2.300 178.692 176.300 0.155 0.000 1.126 15 R CA 1.207 57.381 56.100 0.124 0.000 0.963 15 R CB -0.468 29.904 30.300 0.120 0.000 0.858 15 R HN 0.414 nan 8.270 nan 0.000 0.435 16 F N 1.011 121.023 119.950 0.104 0.000 2.046 16 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 16 F C 1.982 177.819 175.800 0.062 0.000 1.123 16 F CA 1.856 59.930 58.000 0.124 0.000 1.199 16 F CB -0.590 38.583 39.000 0.288 0.000 0.972 16 F HN -0.196 nan 8.300 nan 0.000 0.474 17 V N 0.627 120.703 119.914 0.270 0.000 2.255 17 V HA -0.368 3.752 4.120 -0.000 0.000 0.247 17 V C 2.400 178.468 176.094 -0.045 0.000 1.051 17 V CA 2.276 64.626 62.300 0.083 0.000 1.018 17 V CB -0.794 31.064 31.823 0.058 0.000 0.641 17 V HN 0.540 nan 8.190 nan 0.000 0.445 18 M N 0.466 120.057 119.600 -0.016 0.000 2.082 18 M HA -0.208 4.272 4.480 -0.000 0.000 0.258 18 M C 1.962 178.225 176.300 -0.061 0.000 1.069 18 M CA 2.250 57.531 55.300 -0.031 0.000 1.102 18 M CB -0.615 31.980 32.600 -0.007 0.000 1.336 18 M HN 0.343 nan 8.290 nan 0.000 0.404 19 E N -0.082 120.067 120.200 -0.086 0.000 2.072 19 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 19 E C 1.883 178.385 176.600 -0.163 0.000 0.985 19 E CA 1.527 57.858 56.400 -0.113 0.000 0.801 19 E CB -0.216 29.413 29.700 -0.118 0.000 0.750 19 E HN 0.516 nan 8.360 nan 0.000 0.452 20 E N -0.454 119.583 120.200 -0.271 0.000 2.209 20 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 20 E C 1.976 178.499 176.600 -0.129 0.000 0.993 20 E CA 1.072 57.317 56.400 -0.257 0.000 0.819 20 E CB -0.430 29.050 29.700 -0.367 0.000 0.745 20 E HN 0.433 nan 8.360 nan 0.000 0.477 21 G N 1.019 109.758 108.800 -0.102 0.000 2.403 21 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 21 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 21 G C 1.698 176.572 174.900 -0.043 0.000 1.154 21 G CA 0.151 45.216 45.100 -0.057 0.000 0.784 21 G HN 0.151 nan 8.290 nan 0.000 0.538 22 R N 0.388 120.857 120.500 -0.051 0.000 2.073 22 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 22 R C 2.528 178.807 176.300 -0.035 0.000 1.120 22 R CA 0.992 57.070 56.100 -0.037 0.000 0.967 22 R CB -0.240 30.038 30.300 -0.037 0.000 0.862 22 R HN 0.283 nan 8.270 nan 0.000 0.436 23 K N 0.385 120.755 120.400 -0.050 0.000 2.147 23 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 23 K C 1.728 178.312 176.600 -0.027 0.000 1.049 23 K CA 1.305 57.566 56.287 -0.042 0.000 0.936 23 K CB 0.044 32.509 32.500 -0.059 0.000 0.722 23 K HN 0.108 nan 8.250 nan 0.000 0.446 24 A N 0.725 123.529 122.820 -0.026 0.000 2.275 24 A HA 0.094 4.414 4.320 -0.000 0.000 0.212 24 A C 0.366 177.950 177.584 0.001 0.000 1.201 24 A CA -0.111 51.922 52.037 -0.008 0.000 0.843 24 A CB -0.093 18.906 19.000 -0.003 0.000 0.873 24 A HN 0.280 nan 8.150 nan 0.000 0.492 25 R N -1.114 119.383 120.500 -0.005 0.000 3.516 25 R HA -0.173 4.166 4.340 -0.000 0.000 0.271 25 R C 0.772 177.077 176.300 0.009 0.000 1.098 25 R CA 0.388 56.488 56.100 -0.000 0.000 0.732 25 R CB -2.112 28.189 30.300 0.003 0.000 1.152 25 R HN 0.693 nan 8.270 nan 0.000 0.455 26 G N -0.751 108.055 108.800 0.010 0.000 2.636 26 G HA2 0.142 4.102 3.960 -0.000 0.000 0.246 26 G HA3 0.142 4.102 3.960 -0.000 0.000 0.246 26 G C 1.176 176.089 174.900 0.021 0.000 1.216 26 G CA 0.074 45.189 45.100 0.025 0.000 0.854 26 G HN 0.320 nan 8.290 nan 0.000 0.572 27 T N -2.567 112.007 114.554 0.035 0.000 3.055 27 T HA 0.291 4.641 4.350 -0.000 0.000 0.265 27 T C 1.780 176.493 174.700 0.021 0.000 1.111 27 T CA 1.123 63.240 62.100 0.027 0.000 1.118 27 T CB 0.118 69.007 68.868 0.036 0.000 0.909 27 T HN 2.049 nan 8.240 nan 0.000 0.501 28 G N 0.837 109.651 108.800 0.024 0.000 2.231 28 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.206 28 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.206 28 G C 0.639 175.548 174.900 0.015 0.000 0.996 28 G CA 0.490 45.596 45.100 0.008 0.000 0.645 28 G HN 0.541 nan 8.290 nan 0.000 0.498 29 E N -0.188 120.043 120.200 0.052 0.000 2.072 29 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 29 E C 2.376 178.990 176.600 0.023 0.000 0.985 29 E CA 1.344 57.792 56.400 0.080 0.000 0.801 29 E CB -0.145 29.654 29.700 0.165 0.000 0.750 29 E HN 0.599 nan 8.360 nan 0.000 0.452 30 M N -0.051 119.533 119.600 -0.028 0.000 2.200 30 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 30 M C 1.977 178.157 176.300 -0.201 0.000 1.066 30 M CA 1.398 56.525 55.300 -0.288 0.000 1.127 30 M CB 0.089 32.481 32.600 -0.346 0.000 1.379 30 M HN 0.060 nan 8.290 nan 0.000 0.420 31 T N 0.106 114.596 114.554 -0.106 0.000 2.788 31 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 31 T C 1.593 176.244 174.700 -0.083 0.000 1.044 31 T CA 1.573 63.621 62.100 -0.086 0.000 1.139 31 T CB -0.181 68.656 68.868 -0.052 0.000 0.867 31 T HN 0.403 nan 8.240 nan 0.000 0.454 32 Q N 0.498 120.261 119.800 -0.062 0.000 2.119 32 Q HA 0.026 4.366 4.340 -0.000 0.000 0.201 32 Q C 2.054 178.012 176.000 -0.069 0.000 0.972 32 Q CA 0.906 56.682 55.803 -0.045 0.000 0.847 32 Q CB -0.512 28.220 28.738 -0.010 0.000 0.903 32 Q HN 0.451 nan 8.270 nan 0.000 0.433 33 L N -0.633 120.526 121.223 -0.106 0.000 2.056 33 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 33 L C 1.747 178.496 176.870 -0.202 0.000 1.078 33 L CA 1.619 56.370 54.840 -0.148 0.000 0.749 33 L CB -0.417 41.514 42.059 -0.214 0.000 0.901 33 L HN 0.317 nan 8.230 nan 0.000 0.433 34 L N -0.352 120.743 121.223 -0.214 0.000 2.109 34 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 34 L C 2.229 178.973 176.870 -0.210 0.000 1.086 34 L CA 0.815 55.508 54.840 -0.245 0.000 0.760 34 L CB -0.717 41.218 42.059 -0.206 0.000 0.910 34 L HN 0.350 nan 8.230 nan 0.000 0.437 35 N N -0.458 118.158 118.700 -0.141 0.000 2.166 35 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 35 N C 2.027 177.476 175.510 -0.103 0.000 1.019 35 N CA 1.312 54.302 53.050 -0.101 0.000 0.856 35 N CB -0.179 38.272 38.487 -0.060 0.000 0.993 35 N HN 0.155 nan 8.380 nan 0.000 0.426 36 S N 0.978 116.609 115.700 -0.114 0.000 2.368 36 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 36 S C 1.897 176.403 174.600 -0.158 0.000 1.029 36 S CA 0.378 58.513 58.200 -0.108 0.000 0.988 36 S CB -0.100 63.041 63.200 -0.098 0.000 0.838 36 S HN 0.176 nan 8.310 nan 0.000 0.462 37 L N 1.384 122.464 121.223 -0.239 0.000 1.990 37 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 37 L C 2.816 179.531 176.870 -0.259 0.000 1.072 37 L CA 1.634 56.273 54.840 -0.335 0.000 0.755 37 L CB -1.750 39.980 42.059 -0.548 0.000 0.889 37 L HN 0.501 nan 8.230 nan 0.000 0.432 38 C N -0.191 118.967 119.300 -0.237 0.000 2.376 38 C HA -0.262 4.198 4.460 -0.000 0.000 0.275 38 C C 2.932 177.938 174.990 0.027 0.000 1.200 38 C CA 1.912 60.849 59.018 -0.136 0.000 1.756 38 C CB -0.858 26.821 27.740 -0.102 0.000 2.050 38 C HN 0.582 nan 8.230 nan 0.000 0.460 39 T N 0.742 115.290 114.554 -0.011 0.000 2.746 39 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 39 T C 2.126 176.827 174.700 0.002 0.000 1.039 39 T CA 1.793 63.898 62.100 0.010 0.000 1.142 39 T CB -0.598 68.260 68.868 -0.016 0.000 0.866 39 T HN 0.757 nan 8.240 nan 0.000 0.444 40 A N 1.062 123.855 122.820 -0.044 0.000 1.865 40 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 40 A C 2.579 180.170 177.584 0.012 0.000 1.191 40 A CA 1.536 53.542 52.037 -0.051 0.000 0.623 40 A CB -1.173 17.753 19.000 -0.123 0.000 0.826 40 A HN 0.338 nan 8.150 nan 0.000 0.444 41 V N 0.204 120.146 119.914 0.048 0.000 2.380 41 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 41 V C 2.492 178.737 176.094 0.252 0.000 1.063 41 V CA 2.482 64.897 62.300 0.192 0.000 1.055 41 V CB -0.671 31.254 31.823 0.169 0.000 0.657 41 V HN 0.557 nan 8.190 nan 0.000 0.455 42 K N -0.189 120.330 120.400 0.198 0.000 2.062 42 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 42 K C 2.333 178.949 176.600 0.026 0.000 1.051 42 K CA 1.300 57.653 56.287 0.110 0.000 0.941 42 K CB -0.363 32.173 32.500 0.059 0.000 0.719 42 K HN 0.470 nan 8.250 nan 0.000 0.440 43 A N 1.530 124.356 122.820 0.010 0.000 1.902 43 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 43 A C 2.103 179.653 177.584 -0.057 0.000 1.181 43 A CA 1.276 53.299 52.037 -0.024 0.000 0.623 43 A CB -0.574 18.413 19.000 -0.023 0.000 0.818 43 A HN 0.166 nan 8.150 nan 0.000 0.443 44 I N -0.905 119.627 120.570 -0.064 0.000 2.252 44 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 44 I C 2.820 178.730 176.117 -0.345 0.000 1.102 44 I CA 1.415 62.615 61.300 -0.167 0.000 1.385 44 I CB -0.273 37.654 38.000 -0.121 0.000 1.064 44 I HN 0.396 nan 8.210 nan 0.000 0.414 45 S N 0.142 115.669 115.700 -0.289 0.000 2.370 45 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 45 S C 2.087 176.584 174.600 -0.171 0.000 1.033 45 S CA 2.359 60.386 58.200 -0.288 0.000 1.011 45 S CB -0.313 62.916 63.200 0.049 0.000 0.852 45 S HN 0.427 nan 8.310 nan 0.000 0.457 46 T N 1.660 116.152 114.554 -0.103 0.000 2.746 46 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 46 T C 2.006 176.663 174.700 -0.073 0.000 1.039 46 T CA 1.312 63.370 62.100 -0.070 0.000 1.142 46 T CB -0.560 68.280 68.868 -0.047 0.000 0.866 46 T HN 0.518 nan 8.240 nan 0.000 0.444 47 A N 0.662 123.427 122.820 -0.092 0.000 1.968 47 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 47 A C 2.502 180.032 177.584 -0.089 0.000 1.169 47 A CA 0.874 52.867 52.037 -0.073 0.000 0.638 47 A CB -0.706 18.252 19.000 -0.070 0.000 0.812 47 A HN 0.360 nan 8.150 nan 0.000 0.446 48 V N -0.277 119.542 119.914 -0.160 0.000 2.515 48 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 48 V C 2.362 178.406 176.094 -0.082 0.000 1.058 48 V CA 1.919 64.125 62.300 -0.157 0.000 1.064 48 V CB -0.712 30.917 31.823 -0.324 0.000 0.675 48 V HN 0.422 nan 8.190 nan 0.000 0.461 49 R N 0.132 120.588 120.500 -0.073 0.000 2.323 49 R HA 0.110 4.450 4.340 -0.000 0.000 0.198 49 R C 0.654 176.941 176.300 -0.023 0.000 0.988 49 R CA 0.034 56.113 56.100 -0.034 0.000 1.041 49 R CB -0.238 30.046 30.300 -0.027 0.000 0.926 49 R HN 0.229 nan 8.270 nan 0.000 0.476 50 K N -1.544 118.842 120.400 -0.022 0.000 3.192 50 K HA -0.170 4.150 4.320 -0.000 0.000 0.278 50 K C -0.570 176.032 176.600 0.003 0.000 1.164 50 K CA 0.922 57.207 56.287 -0.004 0.000 0.816 50 K CB -2.512 29.988 32.500 -0.000 0.000 1.256 50 K HN 0.333 nan 8.250 nan 0.000 0.497 51 A N 0.217 123.035 122.820 -0.002 0.000 2.488 51 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 51 A C 1.525 179.130 177.584 0.035 0.000 1.083 51 A CA 1.087 53.129 52.037 0.007 0.000 0.768 51 A CB 0.114 19.114 19.000 -0.001 0.000 1.017 51 A HN 1.228 nan 8.150 nan 0.000 0.496 52 G N 1.758 110.587 108.800 0.048 0.000 2.147 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 52 G C 0.626 175.600 174.900 0.123 0.000 1.005 52 G CA 0.512 45.679 45.100 0.112 0.000 0.713 52 G HN 1.143 nan 8.290 nan 0.000 0.515 53 I N 0.795 121.411 120.570 0.076 0.000 2.614 53 I HA 0.230 4.400 4.170 -0.000 0.000 0.258 53 I C 2.724 178.934 176.117 0.154 0.000 1.189 53 I CA 2.032 63.403 61.300 0.119 0.000 1.462 53 I CB -0.269 37.780 38.000 0.081 0.000 1.092 53 I HN 0.463 nan 8.210 nan 0.000 0.442 54 A N -0.439 122.403 122.820 0.038 0.000 1.986 54 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 54 A C 2.179 179.767 177.584 0.007 0.000 1.171 54 A CA 1.804 53.833 52.037 -0.015 0.000 0.640 54 A CB -0.987 17.929 19.000 -0.140 0.000 0.811 54 A HN 0.568 nan 8.150 nan 0.000 0.451 55 H N -0.468 118.650 119.070 0.080 0.000 2.389 55 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 55 H C 1.946 177.304 175.328 0.051 0.000 1.081 55 H CA 1.482 57.563 56.048 0.054 0.000 1.345 55 H CB -0.188 29.591 29.762 0.029 0.000 1.393 55 H HN 0.454 nan 8.280 nan 0.000 0.520 56 L N -0.182 121.156 121.223 0.190 0.000 2.275 56 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 56 L C 0.990 177.797 176.870 -0.104 0.000 1.119 56 L CA 0.841 55.706 54.840 0.042 0.000 0.790 56 L CB -0.230 41.848 42.059 0.032 0.000 0.919 56 L HN 0.191 nan 8.230 nan 0.000 0.443 57 Y N -0.077 120.236 120.300 0.022 0.000 2.683 57 Y HA 0.319 4.869 4.550 -0.000 0.000 0.297 57 Y C 1.416 177.319 175.900 0.005 0.000 1.147 57 Y CA -0.171 57.934 58.100 0.008 0.000 1.274 57 Y CB 0.076 38.534 38.460 -0.004 0.000 1.143 57 Y HN 0.159 nan 8.280 nan 0.000 0.527 58 G N 1.122 109.976 108.800 0.089 0.000 2.298 58 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 58 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 58 G C 0.975 175.909 174.900 0.057 0.000 1.075 58 G CA 0.606 45.745 45.100 0.065 0.000 0.960 58 G HN 0.621 nan 8.290 nan 0.000 0.502 59 I N -0.996 119.598 120.570 0.040 0.000 2.761 59 I HA 0.280 4.450 4.170 -0.000 0.000 0.261 59 I C 2.142 178.265 176.117 0.010 0.000 1.198 59 I CA 1.512 62.806 61.300 -0.011 0.000 1.482 59 I CB 0.084 38.017 38.000 -0.111 0.000 1.100 59 I HN 0.429 nan 8.210 nan 0.000 0.445 60 A N 0.442 123.303 122.820 0.068 0.000 2.503 60 A HA 0.560 4.879 4.320 -0.000 0.000 0.263 60 A C 0.859 178.483 177.584 0.067 0.000 1.258 60 A CA 0.297 52.388 52.037 0.090 0.000 0.936 60 A CB -0.399 18.712 19.000 0.186 0.000 1.070 60 A HN 0.548 nan 8.150 nan 0.000 0.522 61 G N -1.010 107.822 108.800 0.053 0.000 2.757 61 G HA2 0.241 4.201 3.960 -0.000 0.000 0.638 61 G HA3 0.241 4.201 3.960 -0.000 0.000 0.638 61 G C 0.329 175.249 174.900 0.034 0.000 1.344 61 G CA 0.115 45.236 45.100 0.036 0.000 0.855 61 G HN 1.865 nan 8.290 nan 0.000 0.537 62 S N -2.016 113.695 115.700 0.019 0.000 3.766 62 S HA -0.110 4.360 4.470 -0.000 0.000 0.416 62 S C 0.639 175.242 174.600 0.005 0.000 0.902 62 S CA 1.866 60.072 58.200 0.010 0.000 1.283 62 S CB -1.396 61.810 63.200 0.010 0.000 0.891 62 S HN 2.523 nan 8.310 nan 0.000 0.556 63 T N 3.240 117.793 114.554 -0.002 0.000 4.098 63 T HA 0.258 4.608 4.350 -0.000 0.000 0.291 63 T C 1.477 176.157 174.700 -0.032 0.000 1.440 63 T CA 0.057 62.145 62.100 -0.019 0.000 1.164 63 T CB -0.647 68.210 68.868 -0.018 0.000 1.313 63 T HN 0.748 nan 8.240 nan 0.000 0.951 64 N N 2.055 120.737 118.700 -0.030 0.000 2.094 64 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 64 N C 1.274 176.756 175.510 -0.046 0.000 1.083 64 N CA 1.119 54.150 53.050 -0.032 0.000 0.931 64 N CB -0.983 37.489 38.487 -0.025 0.000 1.056 64 N HN 0.360 nan 8.380 nan 0.000 0.454 65 V N -1.283 118.603 119.914 -0.046 0.000 1.907 65 V HA 0.053 4.173 4.120 -0.000 0.000 0.245 65 V C 1.173 177.216 176.094 -0.086 0.000 1.731 65 V CA 0.510 62.778 62.300 -0.054 0.000 1.661 65 V CB -1.635 30.163 31.823 -0.041 0.000 1.567 65 V HN 0.595 nan 8.190 nan 0.000 0.502 66 T N 1.875 116.361 114.554 -0.112 0.000 3.509 66 T HA 0.429 4.778 4.350 -0.000 0.000 0.250 66 T C 1.132 175.725 174.700 -0.179 0.000 1.076 66 T CA 0.832 62.812 62.100 -0.199 0.000 0.966 66 T CB -0.673 68.059 68.868 -0.226 0.000 1.046 66 T HN 0.891 nan 8.240 nan 0.000 0.591 67 G N 0.041 108.776 108.800 -0.108 0.000 2.477 67 G HA2 0.311 4.271 3.960 -0.000 0.000 0.197 67 G HA3 0.311 4.271 3.960 -0.000 0.000 0.197 67 G C -0.830 174.041 174.900 -0.048 0.000 1.860 67 G CA -0.312 44.746 45.100 -0.070 0.000 0.714 67 G HN 0.450 nan 8.290 nan 0.000 0.782 68 D N 0.381 120.761 120.400 -0.034 0.000 2.429 68 D HA 0.326 4.966 4.640 -0.000 0.000 0.255 68 D C -0.417 175.871 176.300 -0.020 0.000 1.257 68 D CA -0.184 53.803 54.000 -0.021 0.000 0.890 68 D CB 1.848 42.641 40.800 -0.010 0.000 1.267 68 D HN 0.268 nan 8.370 nan 0.000 0.521 69 Q N 0.599 120.385 119.800 -0.023 0.000 1.907 69 Q HA 0.110 4.450 4.340 -0.000 0.000 0.195 69 Q C -0.632 175.357 176.000 -0.019 0.000 0.742 69 Q CA 0.387 56.178 55.803 -0.020 0.000 0.877 69 Q CB 1.716 30.440 28.738 -0.023 0.000 1.216 69 Q HN 0.212 nan 8.270 nan 0.000 0.417 70 V N 1.615 121.516 119.914 -0.021 0.000 3.093 70 V HA 0.379 4.499 4.120 -0.000 0.000 0.320 70 V C 0.159 176.246 176.094 -0.010 0.000 1.093 70 V CA -0.759 61.531 62.300 -0.017 0.000 1.016 70 V CB 1.627 33.438 31.823 -0.021 0.000 1.096 70 V HN 0.055 nan 8.190 nan 0.000 0.452 71 K N 2.387 122.782 120.400 -0.008 0.000 2.466 71 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 71 K C -0.254 176.346 176.600 0.000 0.000 1.048 71 K CA 0.121 56.406 56.287 -0.003 0.000 1.088 71 K CB 0.122 32.620 32.500 -0.004 0.000 0.884 71 K HN 0.350 nan 8.250 nan 0.000 0.478 72 K N 3.515 123.917 120.400 0.003 0.000 2.174 72 K HA 0.095 4.415 4.320 -0.000 0.000 0.275 72 K C 1.502 178.106 176.600 0.008 0.000 1.015 72 K CA -0.178 56.114 56.287 0.008 0.000 0.933 72 K CB 0.903 33.409 32.500 0.009 0.000 1.025 72 K HN 0.516 nan 8.250 nan 0.000 0.463 73 L N 1.172 122.399 121.223 0.007 0.000 2.085 73 L HA -0.340 4.000 4.340 -0.000 0.000 0.218 73 L C 1.585 178.461 176.870 0.011 0.000 1.080 73 L CA 1.475 56.315 54.840 0.001 0.000 0.776 73 L CB -0.272 41.785 42.059 -0.003 0.000 0.891 73 L HN 0.628 nan 8.230 nan 0.000 0.437 74 D N -0.516 119.896 120.400 0.020 0.000 2.104 74 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 74 D C 2.195 178.513 176.300 0.029 0.000 0.994 74 D CA 1.377 55.394 54.000 0.028 0.000 0.830 74 D CB -0.078 40.736 40.800 0.023 0.000 0.959 74 D HN 0.124 nan 8.370 nan 0.000 0.452 75 V N 0.811 120.736 119.914 0.019 0.000 2.323 75 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 75 V C 2.470 178.576 176.094 0.019 0.000 1.041 75 V CA 0.924 63.235 62.300 0.019 0.000 1.025 75 V CB -0.441 31.388 31.823 0.010 0.000 0.656 75 V HN 0.149 nan 8.190 nan 0.000 0.451 76 L N 0.479 121.707 121.223 0.010 0.000 2.042 76 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 76 L C 2.476 179.349 176.870 0.005 0.000 1.076 76 L CA 2.211 57.052 54.840 0.002 0.000 0.749 76 L CB -0.772 41.282 42.059 -0.008 0.000 0.893 76 L HN 0.291 nan 8.230 nan 0.000 0.432 77 S N -0.276 115.432 115.700 0.013 0.000 2.382 77 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 77 S C 1.815 176.449 174.600 0.058 0.000 1.027 77 S CA 1.438 59.654 58.200 0.026 0.000 0.991 77 S CB -0.623 62.606 63.200 0.048 0.000 0.823 77 S HN 0.609 nan 8.310 nan 0.000 0.469 78 N N 1.338 120.089 118.700 0.085 0.000 2.309 78 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 78 N C 1.064 176.630 175.510 0.092 0.000 1.018 78 N CA 1.105 54.242 53.050 0.145 0.000 0.876 78 N CB -0.127 38.432 38.487 0.120 0.000 0.972 78 N HN 0.210 nan 8.380 nan 0.000 0.434 79 D N -0.133 120.292 120.400 0.042 0.000 2.137 79 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 79 D C 1.970 178.264 176.300 -0.010 0.000 0.970 79 D CA 0.504 54.514 54.000 0.017 0.000 0.837 79 D CB -0.151 40.653 40.800 0.007 0.000 0.981 79 D HN 0.295 nan 8.370 nan 0.000 0.475 80 L N 0.520 121.730 121.223 -0.021 0.000 1.994 80 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 80 L C 2.592 179.407 176.870 -0.091 0.000 1.071 80 L CA 0.754 55.566 54.840 -0.046 0.000 0.745 80 L CB -0.449 41.585 42.059 -0.041 0.000 0.892 80 L HN -0.070 nan 8.230 nan 0.000 0.431 81 V N 0.286 120.120 119.914 -0.134 0.000 2.255 81 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 81 V C 2.313 178.228 176.094 -0.299 0.000 1.051 81 V CA 2.076 64.190 62.300 -0.311 0.000 1.018 81 V CB -0.397 31.065 31.823 -0.601 0.000 0.641 81 V HN 0.318 nan 8.190 nan 0.000 0.445 82 I N 0.045 120.523 120.570 -0.154 0.000 2.142 82 I HA -0.236 3.933 4.170 -0.000 0.000 0.240 82 I C 2.482 178.560 176.117 -0.064 0.000 1.078 82 I CA 1.669 62.937 61.300 -0.054 0.000 1.343 82 I CB -0.604 37.433 38.000 0.061 0.000 1.046 82 I HN 0.379 nan 8.210 nan 0.000 0.405 83 N N 0.586 119.253 118.700 -0.054 0.000 2.120 83 N HA -0.138 4.601 4.740 -0.000 0.000 0.188 83 N C 1.942 177.414 175.510 -0.063 0.000 1.024 83 N CA 1.383 54.402 53.050 -0.050 0.000 0.852 83 N CB -0.097 38.369 38.487 -0.035 0.000 1.003 83 N HN 0.167 nan 8.380 nan 0.000 0.424 84 V N 2.091 121.958 119.914 -0.079 0.000 2.307 84 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 84 V C 2.492 178.533 176.094 -0.088 0.000 1.045 84 V CA 1.082 63.337 62.300 -0.077 0.000 1.024 84 V CB -0.462 31.306 31.823 -0.092 0.000 0.651 84 V HN 0.236 nan 8.190 nan 0.000 0.449 85 L N -0.494 120.651 121.223 -0.130 0.000 2.046 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 85 L C 2.637 179.455 176.870 -0.086 0.000 1.077 85 L CA 1.706 56.472 54.840 -0.123 0.000 0.747 85 L CB -0.653 41.307 42.059 -0.164 0.000 0.896 85 L HN 0.313 nan 8.230 nan 0.000 0.432 86 K N -0.143 120.199 120.400 -0.096 0.000 2.009 86 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 86 K C 2.044 178.519 176.600 -0.209 0.000 1.049 86 K CA 1.705 57.910 56.287 -0.138 0.000 0.929 86 K CB -0.217 32.208 32.500 -0.125 0.000 0.714 86 K HN 0.149 nan 8.250 nan 0.000 0.440 87 S N 0.954 116.585 115.700 -0.116 0.000 2.595 87 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 87 S C 1.735 176.459 174.600 0.207 0.000 0.974 87 S CA 1.119 59.314 58.200 -0.008 0.000 0.942 87 S CB -0.170 63.061 63.200 0.051 0.000 0.766 87 S HN 0.389 nan 8.310 nan 0.000 0.536 88 S N 0.388 116.155 115.700 0.112 0.000 2.528 88 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 88 S C 0.655 175.461 174.600 0.343 0.000 0.985 88 S CA -0.221 58.087 58.200 0.180 0.000 0.914 88 S CB -0.744 62.481 63.200 0.042 0.000 0.776 88 S HN 0.341 nan 8.310 nan 0.000 0.526 89 F N 0.167 120.116 119.950 -0.002 0.000 3.084 89 F HA -0.266 4.261 4.527 -0.000 0.000 0.286 89 F C 1.223 177.043 175.800 0.033 0.000 0.855 89 F CA 0.343 58.350 58.000 0.013 0.000 1.091 89 F CB -1.752 37.253 39.000 0.008 0.000 1.177 89 F HN 0.449 nan 8.300 nan 0.000 0.542 90 A N -1.103 121.812 122.820 0.157 0.000 2.508 90 A HA 0.506 4.826 4.320 -0.000 0.000 0.257 90 A C 0.928 178.627 177.584 0.192 0.000 1.226 90 A CA 0.708 52.851 52.037 0.177 0.000 0.947 90 A CB 0.174 19.256 19.000 0.137 0.000 1.079 90 A HN 0.403 nan 8.150 nan 0.000 0.531 91 T N -4.212 110.406 114.554 0.107 0.000 2.930 91 T HA 0.467 4.817 4.350 -0.000 0.000 0.290 91 T C 0.615 175.347 174.700 0.054 0.000 1.052 91 T CA 0.001 62.163 62.100 0.105 0.000 1.017 91 T CB 1.461 70.375 68.868 0.077 0.000 1.137 91 T HN 0.679 nan 8.240 nan 0.000 0.511 92 C N 0.181 119.514 119.300 0.056 0.000 3.276 92 C HA 0.672 5.132 4.460 -0.000 0.000 0.512 92 C C -0.011 174.997 174.990 0.030 0.000 1.376 92 C CA -0.308 58.726 59.018 0.027 0.000 2.319 92 C CB -0.580 27.169 27.740 0.016 0.000 3.330 92 C HN 0.686 nan 8.230 nan 0.000 0.596 93 V N 1.961 121.908 119.914 0.054 0.000 2.841 93 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 93 V C -0.966 175.187 176.094 0.097 0.000 1.090 93 V CA -0.256 62.078 62.300 0.056 0.000 0.930 93 V CB 1.959 33.804 31.823 0.038 0.000 1.014 93 V HN 0.402 nan 8.190 nan 0.000 0.425 94 L N 3.792 125.075 121.223 0.101 0.000 2.431 94 L HA 0.726 5.066 4.340 -0.000 0.000 0.266 94 L C -1.146 175.778 176.870 0.091 0.000 0.978 94 L CA -0.821 54.122 54.840 0.170 0.000 0.822 94 L CB 2.392 44.599 42.059 0.246 0.000 1.310 94 L HN 0.343 nan 8.230 nan 0.000 0.409 95 V N 1.527 121.467 119.914 0.042 0.000 2.407 95 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 95 V C -0.117 175.684 176.094 -0.488 0.000 1.018 95 V CA -0.285 61.947 62.300 -0.115 0.000 0.842 95 V CB 1.780 33.588 31.823 -0.025 0.000 0.996 95 V HN 0.813 nan 8.190 nan 0.000 0.426 96 S N 2.818 118.160 115.700 -0.597 0.000 2.537 96 S HA 0.355 4.825 4.470 -0.000 0.000 0.301 96 S C 0.840 175.014 174.600 -0.710 0.000 1.092 96 S CA -0.486 57.096 58.200 -1.030 0.000 1.048 96 S CB 1.854 64.621 63.200 -0.722 0.000 1.053 96 S HN 0.825 nan 8.310 nan 0.000 0.501 97 E N 1.532 121.146 120.200 -0.978 0.000 2.338 97 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 97 E C 0.360 176.789 176.600 -0.286 0.000 1.007 97 E CA 0.876 56.793 56.400 -0.804 0.000 0.849 97 E CB 0.168 29.420 29.700 -0.748 0.000 0.774 97 E HN 0.658 nan 8.360 nan 0.000 0.506 98 E N 0.730 120.788 120.200 -0.236 0.000 2.474 98 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 98 E C -0.591 175.962 176.600 -0.078 0.000 1.039 98 E CA 0.189 56.521 56.400 -0.114 0.000 0.881 98 E CB 0.296 29.960 29.700 -0.060 0.000 0.970 98 E HN 0.215 nan 8.360 nan 0.000 0.486 99 D N 0.117 120.478 120.400 -0.064 0.000 2.646 99 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 99 D C 0.784 177.132 176.300 0.081 0.000 1.099 99 D CA -0.481 53.516 54.000 -0.005 0.000 0.849 99 D CB 2.353 43.151 40.800 -0.003 0.000 1.448 99 D HN -0.267 nan 8.370 nan 0.000 0.489 100 K N 1.635 122.062 120.400 0.045 0.000 2.057 100 K HA -0.016 4.303 4.320 -0.000 0.000 0.206 100 K C -0.078 176.663 176.600 0.236 0.000 1.050 100 K CA 0.877 57.227 56.287 0.105 0.000 0.935 100 K CB 0.211 32.720 32.500 0.016 0.000 0.715 100 K HN 0.374 nan 8.250 nan 0.000 0.439 101 N N 0.183 118.952 118.700 0.114 0.000 2.443 101 N HA 0.222 4.961 4.740 -0.000 0.000 0.293 101 N C -1.009 174.525 175.510 0.041 0.000 1.159 101 N CA -0.234 52.859 53.050 0.072 0.000 0.904 101 N CB 1.660 40.171 38.487 0.040 0.000 1.214 101 N HN 0.151 nan 8.380 nan 0.000 0.513 102 A N 1.030 123.857 122.820 0.011 0.000 2.445 102 A HA 0.291 4.611 4.320 -0.000 0.000 0.242 102 A C 0.349 177.940 177.584 0.013 0.000 1.075 102 A CA -0.086 51.949 52.037 -0.003 0.000 0.777 102 A CB -0.234 18.757 19.000 -0.015 0.000 1.013 102 A HN 0.643 nan 8.150 nan 0.000 0.493 103 I N 2.923 123.507 120.570 0.024 0.000 2.297 103 I HA 0.187 4.356 4.170 -0.000 0.000 0.291 103 I C -0.398 175.736 176.117 0.028 0.000 1.033 103 I CA 0.107 61.426 61.300 0.032 0.000 1.253 103 I CB 0.658 38.691 38.000 0.055 0.000 1.396 103 I HN 0.463 nan 8.210 nan 0.000 0.476 104 I N 7.345 127.924 120.570 0.015 0.000 2.301 104 I HA 0.168 4.338 4.170 -0.000 0.000 0.292 104 I C 0.147 176.264 176.117 -0.001 0.000 1.046 104 I CA -0.604 60.701 61.300 0.008 0.000 1.282 104 I CB 1.053 39.054 38.000 0.002 0.000 1.409 104 I HN 0.226 nan 8.210 nan 0.000 0.484 105 V N 6.173 126.084 119.914 -0.005 0.000 2.715 105 V HA -0.011 4.109 4.120 -0.000 0.000 0.299 105 V C 0.402 176.475 176.094 -0.035 0.000 1.054 105 V CA -0.589 61.694 62.300 -0.028 0.000 1.077 105 V CB 0.395 32.194 31.823 -0.041 0.000 0.972 105 V HN 0.663 nan 8.190 nan 0.000 0.484 106 E N 5.718 125.887 120.200 -0.050 0.000 2.442 106 E HA 0.053 4.403 4.350 -0.000 0.000 0.262 106 E C -1.765 174.811 176.600 -0.041 0.000 1.004 106 E CA -0.992 55.382 56.400 -0.043 0.000 0.928 106 E CB -0.123 29.546 29.700 -0.052 0.000 0.937 106 E HN 0.404 nan 8.360 nan 0.000 0.446 107 P HA -0.251 nan 4.420 nan 0.000 0.216 107 P C 0.801 178.104 177.300 0.007 0.000 1.154 107 P CA 1.380 64.478 63.100 -0.004 0.000 0.865 107 P CB 0.099 31.801 31.700 0.004 0.000 0.789 108 E N 0.107 120.310 120.200 0.006 0.000 2.526 108 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 108 E C 0.667 177.278 176.600 0.019 0.000 1.091 108 E CA 0.970 57.396 56.400 0.044 0.000 0.880 108 E CB -0.475 29.254 29.700 0.048 0.000 0.873 108 E HN 0.319 nan 8.360 nan 0.000 0.527 109 K N 0.321 120.660 120.400 -0.102 0.000 2.582 109 K HA 0.179 4.499 4.320 -0.000 0.000 0.204 109 K C 0.167 176.663 176.600 -0.173 0.000 1.221 109 K CA -0.401 55.661 56.287 -0.374 0.000 1.048 109 K CB 1.138 33.306 32.500 -0.552 0.000 1.011 109 K HN -0.114 nan 8.250 nan 0.000 0.597 110 R N 1.162 121.639 120.500 -0.039 0.000 2.442 110 R HA 0.194 4.534 4.340 -0.000 0.000 0.291 110 R C -0.026 176.304 176.300 0.050 0.000 1.069 110 R CA 0.264 56.365 56.100 0.001 0.000 1.022 110 R CB 0.571 30.875 30.300 0.006 0.000 0.976 110 R HN 0.196 nan 8.270 nan 0.000 0.443 111 G N 1.590 110.423 108.800 0.056 0.000 3.013 111 G HA2 0.187 4.147 3.960 -0.000 0.000 0.278 111 G HA3 0.187 4.147 3.960 -0.000 0.000 0.278 111 G C -0.422 174.503 174.900 0.042 0.000 1.353 111 G CA -0.655 44.499 45.100 0.090 0.000 1.043 111 G HN 0.686 nan 8.290 nan 0.000 0.523 112 K N -1.443 118.954 120.400 -0.005 0.000 2.404 112 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 112 K C -0.710 175.702 176.600 -0.313 0.000 1.023 112 K CA 0.044 56.222 56.287 -0.181 0.000 1.094 112 K CB 0.030 32.348 32.500 -0.303 0.000 0.841 112 K HN 0.340 nan 8.250 nan 0.000 0.523 113 Y N 0.741 121.066 120.300 0.041 0.000 2.387 113 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 113 Y C -0.097 175.846 175.900 0.071 0.000 1.133 113 Y CA -1.137 56.996 58.100 0.056 0.000 1.152 113 Y CB 1.839 40.323 38.460 0.040 0.000 1.215 113 Y HN -0.305 nan 8.280 nan 0.000 0.466 114 V N 3.832 123.908 119.914 0.270 0.000 2.417 114 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 114 V C -0.769 175.502 176.094 0.294 0.000 1.024 114 V CA -0.836 61.601 62.300 0.228 0.000 0.861 114 V CB 1.583 33.516 31.823 0.183 0.000 0.985 114 V HN 0.502 nan 8.190 nan 0.000 0.436 115 V N 3.681 123.752 119.914 0.260 0.000 2.487 115 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 115 V C -0.394 175.914 176.094 0.357 0.000 1.028 115 V CA -0.493 61.984 62.300 0.296 0.000 0.860 115 V CB 1.875 33.840 31.823 0.236 0.000 0.991 115 V HN 0.961 nan 8.190 nan 0.000 0.427 116 C N 6.422 125.942 119.300 0.367 0.000 2.298 116 C HA 0.845 5.305 4.460 -0.000 0.000 0.323 116 C C -0.260 174.960 174.990 0.383 0.000 1.284 116 C CA -0.844 58.362 59.018 0.313 0.000 1.577 116 C CB -0.571 27.362 27.740 0.321 0.000 2.249 116 C HN 0.814 nan 8.230 nan 0.000 0.497 117 F N 0.489 120.534 119.950 0.159 0.000 2.626 117 F HA 0.701 5.228 4.527 -0.000 0.000 0.311 117 F C -0.873 174.910 175.800 -0.028 0.000 1.088 117 F CA -1.164 56.914 58.000 0.130 0.000 0.949 117 F CB 1.116 40.190 39.000 0.124 0.000 1.322 117 F HN 0.291 nan 8.300 nan 0.000 0.461 118 D N 3.704 124.226 120.400 0.203 0.000 2.462 118 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 118 D C -1.748 174.702 176.300 0.249 0.000 1.117 118 D CA -2.577 51.457 54.000 0.057 0.000 0.900 118 D CB 1.676 42.564 40.800 0.146 0.000 1.039 118 D HN 0.311 nan 8.370 nan 0.000 0.516 119 P HA -0.111 nan 4.420 nan 0.000 0.216 119 P C 0.382 177.816 177.300 0.223 0.000 1.150 119 P CA 0.489 63.787 63.100 0.330 0.000 0.837 119 P CB 0.850 32.750 31.700 0.333 0.000 0.786 120 L N 0.026 121.345 121.223 0.160 0.000 2.514 120 L HA 0.415 4.755 4.340 -0.000 0.000 0.257 120 L C -1.061 175.877 176.870 0.113 0.000 1.101 120 L CA -0.782 54.149 54.840 0.152 0.000 0.911 120 L CB 0.981 43.104 42.059 0.108 0.000 1.162 120 L HN -0.306 nan 8.230 nan 0.000 0.477 121 D N 2.778 123.247 120.400 0.114 0.000 2.341 121 D HA 0.580 5.220 4.640 -0.000 0.000 0.245 121 D C 1.005 177.338 176.300 0.055 0.000 1.106 121 D CA 1.326 55.368 54.000 0.069 0.000 0.905 121 D CB 1.176 41.998 40.800 0.037 0.000 1.202 121 D HN 0.800 nan 8.370 nan 0.000 0.426 122 G N 2.164 110.989 108.800 0.042 0.000 2.215 122 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.198 122 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.198 122 G C 1.044 175.973 174.900 0.049 0.000 1.047 122 G CA 0.671 45.792 45.100 0.035 0.000 0.747 122 G HN 0.589 nan 8.290 nan 0.000 0.495 123 S N 0.418 116.150 115.700 0.054 0.000 2.390 123 S HA -0.282 4.188 4.470 -0.000 0.000 0.234 123 S C 2.829 177.461 174.600 0.053 0.000 1.063 123 S CA 3.054 61.285 58.200 0.052 0.000 1.108 123 S CB -0.365 62.866 63.200 0.051 0.000 0.975 123 S HN 1.941 nan 8.310 nan 0.000 0.442 124 S N 0.531 116.268 115.700 0.061 0.000 2.515 124 S HA 0.108 4.578 4.470 -0.000 0.000 0.231 124 S C 1.374 176.006 174.600 0.053 0.000 0.987 124 S CA 0.723 58.961 58.200 0.063 0.000 0.936 124 S CB -0.409 62.841 63.200 0.084 0.000 0.766 124 S HN 0.593 nan 8.310 nan 0.000 0.528 125 N N 0.864 119.592 118.700 0.046 0.000 2.280 125 N HA 0.351 5.091 4.740 -0.000 0.000 0.192 125 N C 1.204 176.737 175.510 0.039 0.000 1.109 125 N CA 0.104 53.177 53.050 0.038 0.000 0.855 125 N CB -0.050 38.453 38.487 0.027 0.000 0.974 125 N HN 0.468 nan 8.380 nan 0.000 0.482 126 I N 0.957 121.552 120.570 0.042 0.000 2.142 126 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 126 I C 1.423 177.561 176.117 0.035 0.000 1.078 126 I CA 1.256 62.580 61.300 0.040 0.000 1.343 126 I CB -0.088 37.935 38.000 0.039 0.000 1.046 126 I HN -0.039 nan 8.210 nan 0.000 0.405 127 D N 0.523 120.944 120.400 0.035 0.000 2.264 127 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 127 D C 1.969 178.287 176.300 0.030 0.000 0.966 127 D CA 1.371 55.391 54.000 0.033 0.000 0.864 127 D CB -0.160 40.660 40.800 0.033 0.000 0.933 127 D HN 0.527 nan 8.370 nan 0.000 0.499 128 C N -0.480 118.838 119.300 0.030 0.000 2.697 128 C HA 0.414 4.874 4.460 -0.000 0.000 0.267 128 C C 1.479 176.485 174.990 0.025 0.000 1.278 128 C CA -0.553 58.481 59.018 0.027 0.000 1.708 128 C CB -1.279 26.479 27.740 0.029 0.000 1.860 128 C HN 0.346 nan 8.230 nan 0.000 0.589 129 L N -0.792 120.448 121.223 0.027 0.000 4.232 129 L HA -0.159 4.180 4.340 -0.000 0.000 0.415 129 L C 0.376 177.264 176.870 0.030 0.000 1.168 129 L CA -0.108 54.748 54.840 0.027 0.000 0.966 129 L CB -2.398 39.674 42.059 0.021 0.000 2.052 129 L HN 0.399 nan 8.230 nan 0.000 0.887 130 V N -0.284 119.647 119.914 0.029 0.000 3.133 130 V HA 0.186 4.306 4.120 -0.000 0.000 0.305 130 V C 1.359 177.471 176.094 0.031 0.000 1.084 130 V CA 0.042 62.357 62.300 0.024 0.000 1.089 130 V CB 1.657 33.490 31.823 0.016 0.000 1.073 130 V HN 0.328 nan 8.190 nan 0.000 0.477 131 S N 3.497 119.211 115.700 0.022 0.000 2.573 131 S HA 0.239 4.709 4.470 -0.000 0.000 0.297 131 S C -0.101 174.518 174.600 0.032 0.000 1.280 131 S CA 0.174 58.392 58.200 0.028 0.000 1.061 131 S CB -0.403 62.795 63.200 -0.005 0.000 0.812 131 S HN 0.579 nan 8.310 nan 0.000 0.500 132 I N -1.178 119.444 120.570 0.087 0.000 3.343 132 I HA 1.045 5.215 4.170 -0.000 0.000 0.315 132 I C 0.203 176.409 176.117 0.148 0.000 1.153 132 I CA -1.231 60.134 61.300 0.109 0.000 0.952 132 I CB 2.001 40.088 38.000 0.144 0.000 1.287 132 I HN 0.681 nan 8.210 nan 0.000 0.472 133 G N 0.232 109.121 108.800 0.148 0.000 2.561 133 G HA2 0.597 4.556 3.960 -0.000 0.000 0.310 133 G HA3 0.597 4.556 3.960 -0.000 0.000 0.310 133 G C -1.745 173.249 174.900 0.157 0.000 1.292 133 G CA -0.470 44.632 45.100 0.004 0.000 0.811 133 G HN 0.683 nan 8.290 nan 0.000 0.482 134 T N 0.467 115.066 114.554 0.076 0.000 2.886 134 T HA 0.663 5.013 4.350 -0.000 0.000 0.292 134 T C -0.549 174.273 174.700 0.203 0.000 1.012 134 T CA -0.135 62.093 62.100 0.213 0.000 0.982 134 T CB 1.299 70.350 68.868 0.306 0.000 1.018 134 T HN 0.487 nan 8.240 nan 0.000 0.451 135 I N 3.588 124.294 120.570 0.226 0.000 2.646 135 I HA 0.750 4.920 4.170 -0.000 0.000 0.299 135 I C -1.027 175.244 176.117 0.257 0.000 1.036 135 I CA -1.230 60.158 61.300 0.146 0.000 1.074 135 I CB 1.770 39.825 38.000 0.091 0.000 1.258 135 I HN 0.650 nan 8.210 nan 0.000 0.430 136 F N 1.996 122.029 119.950 0.138 0.000 2.619 136 F HA 0.916 5.442 4.527 -0.000 0.000 0.308 136 F C -0.494 175.334 175.800 0.046 0.000 1.097 136 F CA -1.004 57.072 58.000 0.127 0.000 0.953 136 F CB 1.539 40.575 39.000 0.060 0.000 1.287 136 F HN 0.438 nan 8.300 nan 0.000 0.446 137 G N 2.981 111.913 108.800 0.220 0.000 2.666 137 G HA2 0.669 4.629 3.960 -0.000 0.000 0.303 137 G HA3 0.669 4.629 3.960 -0.000 0.000 0.303 137 G C -1.782 173.128 174.900 0.016 0.000 1.412 137 G CA -0.865 44.235 45.100 0.000 0.000 0.979 137 G HN 0.796 nan 8.290 nan 0.000 0.507 138 I N 1.703 122.181 120.570 -0.152 0.000 2.378 138 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 138 I C -0.983 175.004 176.117 -0.217 0.000 0.992 138 I CA -0.825 60.434 61.300 -0.070 0.000 1.154 138 I CB 1.755 39.734 38.000 -0.036 0.000 1.315 138 I HN 0.387 nan 8.210 nan 0.000 0.448 139 Y N 4.339 124.731 120.300 0.153 0.000 2.485 139 Y HA 0.494 5.044 4.550 -0.000 0.000 0.345 139 Y C 0.136 176.142 175.900 0.175 0.000 0.998 139 Y CA -0.846 57.332 58.100 0.130 0.000 1.059 139 Y CB 1.691 40.191 38.460 0.066 0.000 1.234 139 Y HN 0.409 nan 8.280 nan 0.000 0.461 140 R N 3.170 123.810 120.500 0.233 0.000 2.196 140 R HA 0.187 4.527 4.340 -0.000 0.000 0.340 140 R C -0.275 175.993 176.300 -0.055 0.000 1.043 140 R CA -0.684 55.359 56.100 -0.095 0.000 0.883 140 R CB 0.506 30.739 30.300 -0.112 0.000 1.078 140 R HN 0.708 nan 8.270 nan 0.000 0.462 141 K N 4.282 124.618 120.400 -0.107 0.000 2.473 141 K HA -0.129 4.191 4.320 -0.000 0.000 0.277 141 K C -0.695 175.869 176.600 -0.061 0.000 1.052 141 K CA 0.641 56.892 56.287 -0.060 0.000 1.114 141 K CB 0.086 32.547 32.500 -0.066 0.000 0.869 141 K HN 0.773 nan 8.250 nan 0.000 0.481 142 N N 2.443 121.121 118.700 -0.036 0.000 2.800 142 N HA 0.187 4.927 4.740 -0.000 0.000 0.240 142 N C -1.802 173.691 175.510 -0.028 0.000 1.096 142 N CA -0.729 52.303 53.050 -0.029 0.000 0.877 142 N CB 1.173 39.653 38.487 -0.012 0.000 1.138 142 N HN 0.505 nan 8.380 nan 0.000 0.509 143 S N -0.352 115.331 115.700 -0.029 0.000 2.756 143 S HA -0.015 4.455 4.470 -0.000 0.000 0.295 143 S C 0.242 174.828 174.600 -0.024 0.000 0.945 143 S CA -0.574 57.611 58.200 -0.025 0.000 0.838 143 S CB 0.313 63.498 63.200 -0.026 0.000 1.042 143 S HN 0.471 nan 8.310 nan 0.000 0.467 144 T N -1.240 113.303 114.554 -0.019 0.000 3.129 144 T HA 0.257 4.607 4.350 -0.000 0.000 0.251 144 T C 0.214 174.905 174.700 -0.015 0.000 1.117 144 T CA 0.519 62.609 62.100 -0.016 0.000 1.034 144 T CB -0.692 68.169 68.868 -0.013 0.000 0.968 144 T HN 0.616 nan 8.240 nan 0.000 0.526 145 D N 1.908 122.298 120.400 -0.016 0.000 2.369 145 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 145 D C 0.509 176.800 176.300 -0.014 0.000 1.271 145 D CA -0.103 53.889 54.000 -0.014 0.000 0.942 145 D CB 0.431 41.221 40.800 -0.016 0.000 1.129 145 D HN 0.119 nan 8.370 nan 0.000 0.476 146 E N 0.399 120.592 120.200 -0.012 0.000 2.366 146 E HA 0.214 4.564 4.350 -0.000 0.000 0.266 146 E C -2.125 174.468 176.600 -0.011 0.000 1.051 146 E CA -1.715 54.679 56.400 -0.010 0.000 0.884 146 E CB 0.088 29.784 29.700 -0.008 0.000 1.006 146 E HN 0.142 nan 8.360 nan 0.000 0.417 147 P HA -0.059 nan 4.420 nan 0.000 0.261 147 P C -0.596 176.699 177.300 -0.009 0.000 1.183 147 P CA 0.592 63.687 63.100 -0.009 0.000 0.761 147 P CB 0.489 32.187 31.700 -0.004 0.000 0.785 148 S N 1.069 116.761 115.700 -0.013 0.000 2.752 148 S HA 0.281 4.751 4.470 -0.000 0.000 0.284 148 S C 0.998 175.585 174.600 -0.021 0.000 1.189 148 S CA -0.677 57.514 58.200 -0.015 0.000 0.835 148 S CB 1.139 64.328 63.200 -0.017 0.000 1.192 148 S HN 0.427 nan 8.310 nan 0.000 0.506 149 E N 1.102 121.287 120.200 -0.025 0.000 2.150 149 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 149 E C 1.673 178.241 176.600 -0.054 0.000 0.985 149 E CA 1.084 57.462 56.400 -0.037 0.000 0.814 149 E CB -0.586 29.091 29.700 -0.038 0.000 0.752 149 E HN 0.753 nan 8.360 nan 0.000 0.466 150 K N 1.016 121.386 120.400 -0.049 0.000 2.211 150 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 150 K C 1.106 177.659 176.600 -0.079 0.000 1.047 150 K CA 1.728 57.978 56.287 -0.061 0.000 0.935 150 K CB -0.121 32.351 32.500 -0.047 0.000 0.728 150 K HN 0.003 nan 8.250 nan 0.000 0.452 151 D N 1.158 121.517 120.400 -0.067 0.000 2.310 151 D HA -0.071 4.569 4.640 -0.000 0.000 0.212 151 D C 1.469 177.695 176.300 -0.123 0.000 0.965 151 D CA 1.278 55.233 54.000 -0.075 0.000 0.879 151 D CB 0.187 40.962 40.800 -0.041 0.000 0.921 151 D HN 0.509 nan 8.370 nan 0.000 0.510 152 A N -0.121 122.622 122.820 -0.128 0.000 2.348 152 A HA 0.183 4.502 4.320 -0.000 0.000 0.224 152 A C 1.348 178.772 177.584 -0.267 0.000 1.227 152 A CA -0.214 51.713 52.037 -0.184 0.000 0.885 152 A CB 0.009 18.962 19.000 -0.079 0.000 0.933 152 A HN 0.123 nan 8.150 nan 0.000 0.506 153 L N 1.106 122.201 121.223 -0.213 0.000 2.998 153 L HA 0.174 4.514 4.340 -0.000 0.000 0.234 153 L C -0.090 176.652 176.870 -0.213 0.000 1.350 153 L CA -0.043 54.684 54.840 -0.187 0.000 1.202 153 L CB -0.324 41.664 42.059 -0.119 0.000 1.583 153 L HN 0.434 nan 8.230 nan 0.000 0.456 154 Q N 1.518 121.101 119.800 -0.362 0.000 2.235 154 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 154 Q C -2.218 173.670 176.000 -0.188 0.000 0.951 154 Q CA -2.028 53.597 55.803 -0.297 0.000 0.890 154 Q CB 1.663 30.152 28.738 -0.414 0.000 1.279 154 Q HN 0.037 nan 8.270 nan 0.000 0.444 155 P HA -0.045 nan 4.420 nan 0.000 0.271 155 P C 0.379 177.783 177.300 0.175 0.000 1.218 155 P CA 0.142 63.267 63.100 0.043 0.000 0.780 155 P CB 0.783 32.507 31.700 0.039 0.000 0.901 156 G N 3.749 112.665 108.800 0.193 0.000 2.517 156 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.222 156 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.222 156 G C 1.419 176.467 174.900 0.245 0.000 1.109 156 G CA 0.446 45.701 45.100 0.258 0.000 0.746 156 G HN 0.697 nan 8.290 nan 0.000 0.576 157 R N 0.042 120.661 120.500 0.197 0.000 2.293 157 R HA 0.011 4.351 4.340 -0.000 0.000 0.219 157 R C 1.061 177.480 176.300 0.198 0.000 1.091 157 R CA 1.349 57.559 56.100 0.184 0.000 1.004 157 R CB -0.393 29.978 30.300 0.118 0.000 0.865 157 R HN 0.206 nan 8.270 nan 0.000 0.469 158 N N 0.570 119.415 118.700 0.241 0.000 2.322 158 N HA 0.172 4.912 4.740 -0.000 0.000 0.194 158 N C -0.270 175.351 175.510 0.185 0.000 1.126 158 N CA 0.035 53.232 53.050 0.245 0.000 0.845 158 N CB 0.289 38.945 38.487 0.281 0.000 0.976 158 N HN 0.129 nan 8.380 nan 0.000 0.475 159 L N 0.773 121.988 121.223 -0.013 0.000 2.462 159 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 159 L C 1.216 177.901 176.870 -0.309 0.000 1.166 159 L CA -0.241 54.312 54.840 -0.477 0.000 0.880 159 L CB 0.912 42.499 42.059 -0.787 0.000 1.142 159 L HN -0.013 nan 8.230 nan 0.000 0.473 160 V N 2.726 122.485 119.914 -0.259 0.000 2.878 160 V HA 0.195 4.315 4.120 -0.000 0.000 0.250 160 V C 0.734 176.747 176.094 -0.134 0.000 1.075 160 V CA 1.042 63.297 62.300 -0.077 0.000 1.096 160 V CB -0.242 31.616 31.823 0.059 0.000 0.724 160 V HN 0.851 nan 8.190 nan 0.000 0.467 161 A N -0.804 121.832 122.820 -0.306 0.000 2.594 161 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 161 A C -1.005 176.387 177.584 -0.321 0.000 1.061 161 A CA 0.170 52.072 52.037 -0.224 0.000 0.689 161 A CB 1.392 20.362 19.000 -0.051 0.000 1.280 161 A HN 0.818 nan 8.150 nan 0.000 0.406 162 A N 0.034 122.697 122.820 -0.261 0.000 2.612 162 A HA 1.062 5.382 4.320 -0.000 0.000 0.293 162 A C -0.036 177.292 177.584 -0.427 0.000 1.075 162 A CA 0.146 51.978 52.037 -0.342 0.000 0.680 162 A CB 1.186 19.941 19.000 -0.408 0.000 1.279 162 A HN 2.817 nan 8.150 nan 0.000 0.411 163 G N -0.954 107.224 108.800 -1.036 0.000 2.323 163 G HA2 0.674 4.634 3.960 -0.000 0.000 0.291 163 G HA3 0.674 4.634 3.960 -0.000 0.000 0.291 163 G C -1.453 172.781 174.900 -1.109 0.000 1.278 163 G CA 0.421 44.954 45.100 -0.945 0.000 0.860 163 G HN 2.290 nan 8.290 nan 0.000 0.504 164 Y N -2.681 117.314 120.300 -0.508 0.000 2.689 164 Y HA 0.861 5.411 4.550 -0.000 0.000 0.333 164 Y C -0.382 175.462 175.900 -0.092 0.000 1.208 164 Y CA -1.360 56.596 58.100 -0.240 0.000 1.055 164 Y CB 1.155 39.480 38.460 -0.224 0.000 1.304 164 Y HN 1.526 nan 8.280 nan 0.000 0.455 165 A N 1.975 124.837 122.820 0.069 0.000 2.331 165 A HA 0.712 5.032 4.320 -0.000 0.000 0.320 165 A C -2.029 175.328 177.584 -0.377 0.000 1.138 165 A CA -0.687 51.256 52.037 -0.158 0.000 0.790 165 A CB 1.284 20.193 19.000 -0.151 0.000 1.206 165 A HN 0.895 nan 8.150 nan 0.000 0.470 166 L N 2.752 123.781 121.223 -0.323 0.000 2.287 166 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 166 L C -1.604 175.044 176.870 -0.370 0.000 1.022 166 L CA -0.349 54.277 54.840 -0.357 0.000 0.814 166 L CB 0.632 42.542 42.059 -0.248 0.000 1.217 166 L HN 0.560 nan 8.230 nan 0.000 0.420 167 Y N 5.438 125.755 120.300 0.028 0.000 2.880 167 Y HA 0.660 5.210 4.550 -0.000 0.000 0.329 167 Y C 0.863 176.767 175.900 0.007 0.000 1.156 167 Y CA -0.331 57.785 58.100 0.026 0.000 1.348 167 Y CB 0.439 38.918 38.460 0.032 0.000 1.280 167 Y HN 0.723 nan 8.280 nan 0.000 0.516 168 G N 0.264 109.116 108.800 0.087 0.000 3.247 168 G HA2 0.200 4.159 3.960 -0.000 0.000 0.163 168 G HA3 0.200 4.159 3.960 -0.000 0.000 0.163 168 G C 0.981 175.915 174.900 0.056 0.000 1.206 168 G CA -0.076 45.055 45.100 0.052 0.000 0.918 168 G HN 0.371 nan 8.290 nan 0.000 0.625 169 S N -0.552 115.173 115.700 0.041 0.000 2.402 169 S HA 0.253 4.723 4.470 -0.000 0.000 0.233 169 S C 0.999 175.624 174.600 0.042 0.000 1.030 169 S CA 1.377 59.600 58.200 0.040 0.000 1.003 169 S CB -0.363 62.860 63.200 0.039 0.000 0.813 169 S HN 1.479 nan 8.310 nan 0.000 0.477 170 A N -0.012 122.835 122.820 0.046 0.000 2.566 170 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 170 A C -0.567 177.054 177.584 0.063 0.000 1.112 170 A CA -0.719 51.347 52.037 0.049 0.000 0.707 170 A CB 1.207 20.232 19.000 0.041 0.000 1.302 170 A HN 0.127 nan 8.150 nan 0.000 0.409 171 T N 1.892 116.498 114.554 0.086 0.000 2.767 171 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 171 T C -0.334 174.457 174.700 0.151 0.000 0.963 171 T CA 0.131 62.313 62.100 0.136 0.000 1.019 171 T CB 0.316 69.322 68.868 0.230 0.000 0.923 171 T HN 0.601 nan 8.240 nan 0.000 0.468 172 M N 4.650 124.302 119.600 0.087 0.000 2.393 172 M HA 0.619 5.099 4.480 -0.000 0.000 0.299 172 M C -1.869 174.433 176.300 0.003 0.000 1.103 172 M CA -1.061 54.299 55.300 0.100 0.000 0.910 172 M CB 1.834 34.420 32.600 -0.024 0.000 1.659 172 M HN 0.565 nan 8.290 nan 0.000 0.445 173 L N 5.737 126.949 121.223 -0.019 0.000 2.287 173 L HA 0.667 5.007 4.340 -0.000 0.000 0.287 173 L C -1.656 175.068 176.870 -0.244 0.000 1.022 173 L CA -0.607 54.064 54.840 -0.280 0.000 0.814 173 L CB 1.562 43.184 42.059 -0.728 0.000 1.217 173 L HN 0.568 nan 8.230 nan 0.000 0.420 174 V N 6.269 125.911 119.914 -0.453 0.000 2.347 174 V HA 0.385 4.505 4.120 -0.000 0.000 0.280 174 V C -0.305 175.580 176.094 -0.349 0.000 1.021 174 V CA -0.477 61.562 62.300 -0.436 0.000 0.847 174 V CB 1.446 32.761 31.823 -0.846 0.000 0.990 174 V HN 0.587 nan 8.190 nan 0.000 0.444 175 L N 5.304 126.447 121.223 -0.133 0.000 2.322 175 L HA 0.917 5.257 4.340 -0.000 0.000 0.281 175 L C 0.028 176.917 176.870 0.032 0.000 1.014 175 L CA -0.188 54.621 54.840 -0.051 0.000 0.815 175 L CB 1.537 43.532 42.059 -0.108 0.000 1.247 175 L HN 0.702 nan 8.230 nan 0.000 0.421 176 A N 6.550 129.418 122.820 0.079 0.000 2.330 176 A HA 0.894 5.214 4.320 -0.000 0.000 0.313 176 A C -0.774 176.999 177.584 0.316 0.000 1.124 176 A CA -0.547 51.605 52.037 0.193 0.000 0.774 176 A CB 0.991 20.140 19.000 0.249 0.000 1.198 176 A HN 0.776 nan 8.150 nan 0.000 0.465 177 M N 1.654 121.432 119.600 0.297 0.000 2.716 177 M HA 0.278 4.758 4.480 -0.000 0.000 0.278 177 M C 1.174 177.618 176.300 0.241 0.000 1.281 177 M CA -0.716 54.759 55.300 0.291 0.000 0.814 177 M CB 1.721 34.437 32.600 0.193 0.000 1.719 177 M HN 0.466 nan 8.290 nan 0.000 0.457 178 V N 1.686 121.727 119.914 0.211 0.000 2.277 178 V HA -0.313 3.807 4.120 -0.000 0.000 0.255 178 V C 1.283 177.420 176.094 0.072 0.000 1.074 178 V CA 3.024 65.401 62.300 0.128 0.000 1.058 178 V CB -0.659 31.228 31.823 0.106 0.000 0.656 178 V HN 0.958 nan 8.190 nan 0.000 0.449 179 N N -0.870 117.881 118.700 0.085 0.000 2.313 179 N HA 0.420 5.160 4.740 -0.000 0.000 0.207 179 N C 0.388 175.945 175.510 0.078 0.000 1.141 179 N CA 0.496 53.587 53.050 0.069 0.000 0.830 179 N CB 0.508 39.034 38.487 0.064 0.000 1.008 179 N HN 0.706 nan 8.380 nan 0.000 0.481 180 G N -0.291 108.554 108.800 0.075 0.000 2.347 180 G HA2 0.011 3.971 3.960 -0.000 0.000 0.477 180 G HA3 0.011 3.971 3.960 -0.000 0.000 0.477 180 G C -1.614 173.338 174.900 0.086 0.000 1.349 180 G CA -0.899 44.240 45.100 0.065 0.000 1.000 180 G HN 0.034 nan 8.290 nan 0.000 0.605 181 V N 0.799 120.745 119.914 0.053 0.000 2.435 181 V HA 0.650 4.770 4.120 -0.000 0.000 0.290 181 V C 0.061 176.169 176.094 0.025 0.000 1.030 181 V CA -0.787 61.539 62.300 0.045 0.000 0.881 181 V CB 1.556 33.391 31.823 0.020 0.000 0.983 181 V HN 0.715 nan 8.190 nan 0.000 0.445 182 N N 2.299 121.014 118.700 0.024 0.000 2.258 182 N HA 0.598 5.338 4.740 -0.000 0.000 0.299 182 N C -1.264 174.249 175.510 0.004 0.000 1.047 182 N CA -0.476 52.539 53.050 -0.059 0.000 0.814 182 N CB 1.814 40.197 38.487 -0.173 0.000 1.413 182 N HN 0.624 nan 8.380 nan 0.000 0.478 183 C N 2.027 121.241 119.300 -0.143 0.000 2.303 183 C HA 0.558 5.018 4.460 -0.000 0.000 0.326 183 C C -0.875 174.020 174.990 -0.159 0.000 1.285 183 C CA -0.802 58.200 59.018 -0.027 0.000 1.675 183 C CB -1.291 26.450 27.740 0.001 0.000 2.289 183 C HN 0.569 nan 8.230 nan 0.000 0.512 184 F N 3.030 122.921 119.950 -0.100 0.000 2.467 184 F HA 0.564 5.091 4.527 -0.000 0.000 0.336 184 F C 0.179 176.061 175.800 0.138 0.000 1.123 184 F CA -1.034 56.962 58.000 -0.007 0.000 0.964 184 F CB 1.233 40.203 39.000 -0.049 0.000 1.136 184 F HN 0.413 nan 8.300 nan 0.000 0.447 185 M N 4.329 124.090 119.600 0.268 0.000 2.188 185 M HA 0.475 4.955 4.480 -0.000 0.000 0.357 185 M C -1.282 175.132 176.300 0.189 0.000 1.204 185 M CA -0.826 54.596 55.300 0.204 0.000 1.095 185 M CB 0.968 33.625 32.600 0.095 0.000 1.604 185 M HN 0.517 nan 8.290 nan 0.000 0.464 186 L N 5.247 126.515 121.223 0.074 0.000 2.281 186 L HA 0.361 4.701 4.340 -0.000 0.000 0.285 186 L C -0.806 175.960 176.870 -0.173 0.000 1.074 186 L CA 0.414 55.080 54.840 -0.289 0.000 0.817 186 L CB 0.326 42.090 42.059 -0.491 0.000 1.168 186 L HN 0.659 nan 8.230 nan 0.000 0.434 187 D N 7.568 127.863 120.400 -0.175 0.000 2.456 187 D HA 0.252 4.892 4.640 -0.000 0.000 0.219 187 D C -1.760 174.466 176.300 -0.124 0.000 1.126 187 D CA -1.985 51.955 54.000 -0.100 0.000 0.890 187 D CB 1.521 42.286 40.800 -0.058 0.000 1.025 187 D HN 0.431 nan 8.370 nan 0.000 0.511 188 P HA -0.136 nan 4.420 nan 0.000 0.221 188 P C 1.072 178.333 177.300 -0.065 0.000 1.145 188 P CA 0.557 63.602 63.100 -0.092 0.000 0.795 188 P CB 0.297 31.959 31.700 -0.063 0.000 0.775 189 A N 0.576 123.365 122.820 -0.051 0.000 2.070 189 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 189 A C 2.039 179.602 177.584 -0.036 0.000 1.159 189 A CA 1.520 53.535 52.037 -0.036 0.000 0.656 189 A CB -1.112 17.873 19.000 -0.026 0.000 0.800 189 A HN 0.445 nan 8.150 nan 0.000 0.453 190 I N -6.452 114.089 120.570 -0.048 0.000 4.310 190 I HA 0.475 4.645 4.170 -0.000 0.000 0.328 190 I C 0.878 176.962 176.117 -0.056 0.000 1.406 190 I CA 0.193 61.469 61.300 -0.041 0.000 1.174 190 I CB -0.075 37.909 38.000 -0.027 0.000 1.279 190 I HN 0.267 nan 8.210 nan 0.000 0.471 191 G N 2.296 111.042 108.800 -0.089 0.000 2.338 191 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 191 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 191 G C -0.370 174.453 174.900 -0.128 0.000 1.040 191 G CA 0.861 45.890 45.100 -0.119 0.000 1.004 191 G HN 0.686 nan 8.290 nan 0.000 0.509 192 E N -1.154 118.946 120.200 -0.166 0.000 2.292 192 E HA 0.703 5.053 4.350 -0.000 0.000 0.272 192 E C -0.708 175.795 176.600 -0.161 0.000 0.881 192 E CA -0.966 55.376 56.400 -0.096 0.000 0.754 192 E CB 0.814 30.506 29.700 -0.013 0.000 1.201 192 E HN 0.072 nan 8.360 nan 0.000 0.425 193 F N 4.053 124.035 119.950 0.052 0.000 2.411 193 F HA 0.371 4.898 4.527 -0.000 0.000 0.355 193 F C -0.075 175.828 175.800 0.173 0.000 1.117 193 F CA -0.587 57.471 58.000 0.097 0.000 1.139 193 F CB 0.659 39.690 39.000 0.051 0.000 1.120 193 F HN 0.293 nan 8.300 nan 0.000 0.493 194 I N 5.261 126.007 120.570 0.294 0.000 2.336 194 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 194 I C -0.269 175.897 176.117 0.081 0.000 0.991 194 I CA -1.052 60.356 61.300 0.179 0.000 1.227 194 I CB 1.279 39.325 38.000 0.076 0.000 1.366 194 I HN 0.330 nan 8.210 nan 0.000 0.466 195 L N 8.507 129.668 121.223 -0.104 0.000 2.477 195 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 195 L C 0.798 177.490 176.870 -0.297 0.000 1.157 195 L CA 0.580 55.077 54.840 -0.571 0.000 0.889 195 L CB 0.709 42.350 42.059 -0.696 0.000 1.158 195 L HN 0.534 nan 8.230 nan 0.000 0.473 196 V N -0.027 119.722 119.914 -0.276 0.000 3.572 196 V HA 0.480 4.599 4.120 -0.000 0.000 0.260 196 V C -0.050 175.963 176.094 -0.135 0.000 1.324 196 V CA 0.112 62.329 62.300 -0.138 0.000 1.068 196 V CB 0.102 31.891 31.823 -0.057 0.000 0.837 196 V HN 0.751 nan 8.190 nan 0.000 0.450 197 D N 1.188 121.469 120.400 -0.199 0.000 2.686 197 D HA 0.605 5.244 4.640 -0.000 0.000 0.249 197 D C -0.754 175.434 176.300 -0.186 0.000 1.260 197 D CA -0.176 53.739 54.000 -0.141 0.000 0.910 197 D CB 1.985 42.738 40.800 -0.078 0.000 1.323 197 D HN 0.172 nan 8.370 nan 0.000 0.561 198 R N 2.127 122.552 120.500 -0.126 0.000 2.312 198 R HA 0.344 4.683 4.340 -0.000 0.000 0.311 198 R C -0.650 175.630 176.300 -0.035 0.000 1.004 198 R CA -0.463 55.582 56.100 -0.092 0.000 0.902 198 R CB 0.439 30.711 30.300 -0.047 0.000 1.073 198 R HN 0.394 nan 8.270 nan 0.000 0.457 199 D N 2.791 123.187 120.400 -0.006 0.000 2.980 199 D HA -0.153 4.487 4.640 -0.000 0.000 0.218 199 D C -1.064 175.237 176.300 0.001 0.000 1.225 199 D CA 0.674 54.684 54.000 0.017 0.000 0.804 199 D CB -0.309 40.510 40.800 0.032 0.000 0.906 199 D HN 0.258 nan 8.370 nan 0.000 0.396 200 V N 3.431 123.342 119.914 -0.005 0.000 2.775 200 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 200 V C 0.882 176.977 176.094 0.002 0.000 1.062 200 V CA 0.070 62.367 62.300 -0.004 0.000 1.063 200 V CB 1.694 33.513 31.823 -0.005 0.000 0.994 200 V HN 0.202 nan 8.190 nan 0.000 0.483 201 K N 3.679 124.081 120.400 0.003 0.000 2.443 201 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 201 K C -0.769 175.837 176.600 0.010 0.000 0.933 201 K CA -0.772 55.519 56.287 0.005 0.000 0.792 201 K CB 2.531 35.034 32.500 0.005 0.000 1.185 201 K HN 0.434 nan 8.250 nan 0.000 0.425 202 I N 3.062 123.640 120.570 0.014 0.000 2.575 202 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 202 I C 0.428 176.561 176.117 0.026 0.000 1.085 202 I CA -0.145 61.169 61.300 0.023 0.000 1.403 202 I CB 0.570 38.587 38.000 0.029 0.000 1.409 202 I HN 0.522 nan 8.210 nan 0.000 0.557 203 K N 6.962 127.381 120.400 0.032 0.000 2.436 203 K HA 0.064 4.384 4.320 -0.000 0.000 0.275 203 K C 0.693 177.316 176.600 0.038 0.000 0.999 203 K CA -0.526 55.778 56.287 0.030 0.000 0.980 203 K CB 0.665 33.181 32.500 0.027 0.000 0.919 203 K HN 0.335 nan 8.250 nan 0.000 0.484 204 K N 1.347 121.767 120.400 0.033 0.000 2.127 204 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 204 K C 0.304 176.938 176.600 0.058 0.000 1.047 204 K CA 1.583 57.894 56.287 0.040 0.000 0.927 204 K CB -0.171 32.349 32.500 0.033 0.000 0.716 204 K HN 0.714 nan 8.250 nan 0.000 0.450 205 K N -0.518 119.917 120.400 0.058 0.000 2.535 205 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 205 K C -0.522 176.113 176.600 0.058 0.000 0.942 205 K CA -0.393 55.944 56.287 0.083 0.000 0.798 205 K CB 1.932 34.483 32.500 0.084 0.000 1.267 205 K HN 0.059 nan 8.250 nan 0.000 0.434 206 G N 0.067 108.922 108.800 0.090 0.000 2.795 206 G HA2 0.398 4.358 3.960 -0.000 0.000 0.267 206 G HA3 0.398 4.358 3.960 -0.000 0.000 0.267 206 G C -0.390 174.373 174.900 -0.227 0.000 1.362 206 G CA -0.588 44.520 45.100 0.014 0.000 1.048 206 G HN 0.584 nan 8.290 nan 0.000 0.547 207 S N -0.895 114.595 115.700 -0.350 0.000 2.941 207 S HA 0.453 4.923 4.470 -0.000 0.000 0.248 207 S C -0.408 173.987 174.600 -0.341 0.000 0.962 207 S CA -0.394 57.269 58.200 -0.896 0.000 1.092 207 S CB 0.044 62.916 63.200 -0.547 0.000 1.113 207 S HN 0.353 nan 8.310 nan 0.000 0.512 208 I N 2.651 123.290 120.570 0.116 0.000 2.607 208 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 208 I C -1.212 175.192 176.117 0.478 0.000 1.129 208 I CA -0.939 60.536 61.300 0.292 0.000 1.042 208 I CB 1.856 39.963 38.000 0.179 0.000 1.242 208 I HN 0.481 nan 8.210 nan 0.000 0.421 209 Y N 2.911 123.395 120.300 0.307 0.000 2.393 209 Y HA 0.764 5.314 4.550 -0.000 0.000 0.341 209 Y C -0.324 175.695 175.900 0.198 0.000 0.988 209 Y CA -1.273 56.968 58.100 0.235 0.000 1.078 209 Y CB 1.739 40.279 38.460 0.133 0.000 1.203 209 Y HN 0.475 nan 8.280 nan 0.000 0.453 210 S N 6.367 122.196 115.700 0.215 0.000 2.640 210 S HA 0.777 5.247 4.470 -0.000 0.000 0.320 210 S C -1.237 173.458 174.600 0.158 0.000 1.097 210 S CA -0.533 57.807 58.200 0.233 0.000 1.092 210 S CB -0.010 63.471 63.200 0.468 0.000 0.988 210 S HN 0.859 nan 8.310 nan 0.000 0.470 211 I N 3.773 124.321 120.570 -0.036 0.000 2.897 211 I HA 0.368 4.538 4.170 -0.000 0.000 0.299 211 I C -1.624 173.936 176.117 -0.930 0.000 1.527 211 I CA -0.714 60.337 61.300 -0.415 0.000 0.979 211 I CB 1.792 39.665 38.000 -0.212 0.000 1.360 211 I HN 0.568 nan 8.210 nan 0.000 0.495 212 N N 4.619 122.688 118.700 -1.051 0.000 2.439 212 N HA 0.164 4.904 4.740 -0.000 0.000 0.243 212 N C 0.113 175.540 175.510 -0.138 0.000 1.088 212 N CA 0.216 52.827 53.050 -0.733 0.000 0.940 212 N CB 0.743 39.020 38.487 -0.351 0.000 1.180 212 N HN 0.587 nan 8.380 nan 0.000 0.505 213 E N 1.613 121.755 120.200 -0.097 0.000 2.511 213 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 213 E C 1.367 177.894 176.600 -0.120 0.000 1.066 213 E CA -0.022 56.427 56.400 0.083 0.000 0.871 213 E CB 0.203 29.970 29.700 0.112 0.000 0.863 213 E HN 0.710 nan 8.360 nan 0.000 0.520 214 G N 0.294 108.905 108.800 -0.315 0.000 2.509 214 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 214 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 214 G C 0.854 175.396 174.900 -0.596 0.000 1.124 214 G CA 0.304 45.133 45.100 -0.452 0.000 0.776 214 G HN 0.312 nan 8.290 nan 0.000 0.547 215 Y N 0.429 120.491 120.300 -0.396 0.000 2.493 215 Y HA 0.439 4.989 4.550 -0.000 0.000 0.275 215 Y C 2.531 177.816 175.900 -1.026 0.000 1.183 215 Y CA -0.358 57.363 58.100 -0.631 0.000 1.258 215 Y CB 0.135 38.193 38.460 -0.671 0.000 1.108 215 Y HN 0.203 nan 8.280 nan 0.000 0.521 216 A N 1.329 123.761 122.820 -0.648 0.000 1.909 216 A HA -0.375 3.945 4.320 -0.000 0.000 0.221 216 A C 2.219 179.645 177.584 -0.264 0.000 1.223 216 A CA 2.363 54.173 52.037 -0.380 0.000 0.658 216 A CB -0.602 18.355 19.000 -0.071 0.000 0.831 216 A HN 0.490 nan 8.150 nan 0.000 0.462 217 K N -0.362 119.923 120.400 -0.192 0.000 2.442 217 K HA -0.153 4.167 4.320 -0.000 0.000 0.199 217 K C 0.987 177.531 176.600 -0.093 0.000 1.044 217 K CA 1.635 57.862 56.287 -0.100 0.000 0.941 217 K CB -0.098 32.358 32.500 -0.073 0.000 0.759 217 K HN 0.695 nan 8.250 nan 0.000 0.472 218 E N -0.849 119.241 120.200 -0.182 0.000 2.562 218 E HA 0.098 4.448 4.350 -0.000 0.000 0.214 218 E C -0.633 175.959 176.600 -0.013 0.000 0.979 218 E CA -0.456 55.883 56.400 -0.101 0.000 1.002 218 E CB 0.322 29.963 29.700 -0.098 0.000 1.048 218 E HN 0.018 nan 8.360 nan 0.000 0.488 219 F N 2.862 122.825 119.950 0.022 0.000 2.518 219 F HA 0.071 4.598 4.527 -0.000 0.000 0.359 219 F C 1.023 176.819 175.800 -0.007 0.000 1.118 219 F CA -1.600 56.400 58.000 0.000 0.000 1.287 219 F CB 0.100 39.093 39.000 -0.012 0.000 1.132 219 F HN -0.032 nan 8.300 nan 0.000 0.587 220 D N 2.798 123.322 120.400 0.207 0.000 2.360 220 D HA 0.181 4.821 4.640 -0.000 0.000 0.242 220 D C -2.198 174.105 176.300 0.005 0.000 1.184 220 D CA -1.649 52.406 54.000 0.092 0.000 0.930 220 D CB 0.180 41.037 40.800 0.095 0.000 1.161 220 D HN 0.147 nan 8.370 nan 0.000 0.447 221 P HA -0.207 nan 4.420 nan 0.000 0.216 221 P C 1.149 178.260 177.300 -0.315 0.000 1.150 221 P CA 2.441 65.502 63.100 -0.065 0.000 0.843 221 P CB -0.026 31.729 31.700 0.090 0.000 0.787 222 A N -0.610 121.849 122.820 -0.602 0.000 1.855 222 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 222 A C 2.149 179.404 177.584 -0.548 0.000 1.191 222 A CA 1.432 52.936 52.037 -0.887 0.000 0.613 222 A CB -1.472 16.604 19.000 -1.540 0.000 0.829 222 A HN 0.019 nan 8.150 nan 0.000 0.442 223 I N 0.187 120.497 120.570 -0.433 0.000 2.142 223 I HA -0.194 3.975 4.170 -0.000 0.000 0.240 223 I C 2.572 178.547 176.117 -0.237 0.000 1.078 223 I CA 2.118 63.214 61.300 -0.340 0.000 1.343 223 I CB -1.932 35.810 38.000 -0.431 0.000 1.046 223 I HN 0.258 nan 8.210 nan 0.000 0.405 224 T N 0.268 114.737 114.554 -0.141 0.000 2.699 224 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 224 T C 1.860 176.520 174.700 -0.067 0.000 1.036 224 T CA 1.775 63.852 62.100 -0.038 0.000 1.147 224 T CB -0.214 68.677 68.868 0.037 0.000 0.862 224 T HN 0.409 nan 8.240 nan 0.000 0.446 225 E N -0.519 119.626 120.200 -0.092 0.000 2.047 225 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 225 E C 2.030 178.574 176.600 -0.093 0.000 0.987 225 E CA 0.782 57.140 56.400 -0.069 0.000 0.799 225 E CB -0.197 29.478 29.700 -0.042 0.000 0.752 225 E HN 0.591 nan 8.360 nan 0.000 0.449 226 Y N 1.405 121.560 120.300 -0.241 0.000 2.128 226 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 226 Y C 1.980 177.698 175.900 -0.303 0.000 1.154 226 Y CA 1.880 59.822 58.100 -0.264 0.000 1.149 226 Y CB -0.258 38.026 38.460 -0.294 0.000 0.976 226 Y HN 0.053 nan 8.280 nan 0.000 0.505 227 I N -0.124 120.258 120.570 -0.314 0.000 2.264 227 I HA -0.355 3.815 4.170 -0.000 0.000 0.248 227 I C 2.453 178.342 176.117 -0.381 0.000 1.111 227 I CA 1.326 62.354 61.300 -0.453 0.000 1.382 227 I CB -0.525 37.325 38.000 -0.251 0.000 1.060 227 I HN 0.326 nan 8.210 nan 0.000 0.418 228 Q N 0.772 120.454 119.800 -0.196 0.000 2.096 228 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 228 Q C 2.336 178.286 176.000 -0.083 0.000 0.982 228 Q CA 1.667 57.439 55.803 -0.052 0.000 0.850 228 Q CB -0.235 28.482 28.738 -0.035 0.000 0.901 228 Q HN 0.540 nan 8.270 nan 0.000 0.422 229 R N 0.081 120.431 120.500 -0.248 0.000 2.092 229 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 229 R C 2.154 178.226 176.300 -0.381 0.000 1.119 229 R CA 0.725 56.660 56.100 -0.275 0.000 0.970 229 R CB 0.024 30.121 30.300 -0.338 0.000 0.864 229 R HN 0.031 nan 8.270 nan 0.000 0.440 230 K N 0.951 120.975 120.400 -0.628 0.000 2.097 230 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 230 K C 1.787 178.175 176.600 -0.353 0.000 1.050 230 K CA 1.311 57.203 56.287 -0.658 0.000 0.938 230 K CB 0.028 31.891 32.500 -1.062 0.000 0.718 230 K HN 0.199 nan 8.250 nan 0.000 0.442 231 K N -0.702 119.484 120.400 -0.356 0.000 2.128 231 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 231 K C 0.221 176.481 176.600 -0.567 0.000 1.050 231 K CA 0.609 56.656 56.287 -0.400 0.000 0.966 231 K CB 0.216 32.475 32.500 -0.402 0.000 0.759 231 K HN -0.031 nan 8.250 nan 0.000 0.454 232 F N 1.415 121.296 119.950 -0.115 0.000 2.449 232 F HA 0.293 4.820 4.527 -0.000 0.000 0.329 232 F C -2.514 173.233 175.800 -0.087 0.000 1.245 232 F CA -2.684 55.270 58.000 -0.078 0.000 1.193 232 F CB 0.886 39.844 39.000 -0.069 0.000 1.425 232 F HN -0.288 nan 8.300 nan 0.000 0.544 233 P HA -0.010 nan 4.420 nan 0.000 0.258 233 P C -1.927 175.391 177.300 0.030 0.000 1.187 233 P CA -0.589 62.514 63.100 0.003 0.000 0.767 233 P CB 0.489 32.194 31.700 0.008 0.000 0.770 234 P HA -0.206 nan 4.420 nan 0.000 0.217 234 P C 0.726 178.035 177.300 0.014 0.000 1.148 234 P CA 1.515 64.622 63.100 0.011 0.000 0.828 234 P CB -0.115 31.582 31.700 -0.005 0.000 0.783 235 D N -2.619 117.790 120.400 0.014 0.000 2.328 235 D HA -0.035 4.605 4.640 -0.000 0.000 0.226 235 D C 0.213 176.526 176.300 0.020 0.000 1.066 235 D CA -0.193 53.816 54.000 0.016 0.000 0.861 235 D CB -1.211 39.599 40.800 0.017 0.000 0.912 235 D HN 0.004 nan 8.370 nan 0.000 0.521 236 N N -0.094 118.622 118.700 0.026 0.000 2.741 236 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 236 N C -0.312 175.213 175.510 0.024 0.000 1.112 236 N CA 1.090 54.158 53.050 0.029 0.000 0.750 236 N CB -1.852 36.650 38.487 0.026 0.000 1.119 236 N HN 0.584 nan 8.380 nan 0.000 0.561 237 S N -0.680 115.036 115.700 0.026 0.000 2.624 237 S HA 0.632 5.102 4.470 -0.000 0.000 0.263 237 S C 0.821 175.438 174.600 0.028 0.000 1.287 237 S CA -0.197 58.020 58.200 0.028 0.000 0.990 237 S CB 1.696 64.920 63.200 0.040 0.000 0.950 237 S HN 0.458 nan 8.310 nan 0.000 0.561 238 A N 1.767 124.601 122.820 0.023 0.000 2.540 238 A HA 0.454 4.774 4.320 -0.000 0.000 0.239 238 A C -2.234 175.380 177.584 0.050 0.000 1.061 238 A CA -0.896 51.151 52.037 0.017 0.000 0.758 238 A CB -1.176 17.823 19.000 -0.001 0.000 0.991 238 A HN 0.704 nan 8.150 nan 0.000 0.502 239 P HA 0.248 nan 4.420 nan 0.000 0.275 239 P C -0.613 176.793 177.300 0.176 0.000 1.228 239 P CA -0.058 63.084 63.100 0.069 0.000 0.786 239 P CB 0.247 31.924 31.700 -0.038 0.000 0.927 240 Y N 0.753 121.054 120.300 0.002 0.000 2.426 240 Y HA 0.355 4.905 4.550 -0.000 0.000 0.344 240 Y C 1.658 177.643 175.900 0.142 0.000 1.256 240 Y CA 0.442 58.597 58.100 0.092 0.000 1.451 240 Y CB -0.169 38.395 38.460 0.172 0.000 1.342 240 Y HN 0.373 nan 8.280 nan 0.000 0.600 241 G N 0.197 109.131 108.800 0.223 0.000 2.425 241 G HA2 0.579 4.539 3.960 -0.000 0.000 0.302 241 G HA3 0.579 4.539 3.960 -0.000 0.000 0.302 241 G C -1.200 173.731 174.900 0.051 0.000 1.159 241 G CA -0.469 44.703 45.100 0.119 0.000 0.865 241 G HN 0.805 nan 8.290 nan 0.000 0.515 242 A N 1.722 124.483 122.820 -0.098 0.000 2.312 242 A HA 0.891 5.211 4.320 -0.000 0.000 0.326 242 A C -0.029 177.452 177.584 -0.172 0.000 1.172 242 A CA -0.698 51.095 52.037 -0.407 0.000 0.821 242 A CB 1.038 19.760 19.000 -0.463 0.000 1.166 242 A HN 0.528 nan 8.150 nan 0.000 0.493 243 R N 0.821 121.234 120.500 -0.144 0.000 2.515 243 R HA 0.316 4.656 4.340 -0.000 0.000 0.278 243 R C -2.397 173.991 176.300 0.148 0.000 1.107 243 R CA -0.376 55.736 56.100 0.019 0.000 0.945 243 R CB 1.469 31.798 30.300 0.049 0.000 1.219 243 R HN 0.772 nan 8.270 nan 0.000 0.434 244 Y N 2.599 122.902 120.300 0.005 0.000 2.359 244 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 244 Y C 0.634 176.575 175.900 0.069 0.000 1.098 244 Y CA -0.438 57.701 58.100 0.065 0.000 1.272 244 Y CB 0.997 39.490 38.460 0.056 0.000 1.112 244 Y HN 0.344 nan 8.280 nan 0.000 0.481 245 V N 3.308 123.127 119.914 -0.159 0.000 2.343 245 V HA -0.060 4.060 4.120 -0.000 0.000 0.247 245 V C 1.801 177.774 176.094 -0.202 0.000 1.051 245 V CA 2.542 64.758 62.300 -0.139 0.000 1.036 245 V CB -0.794 30.954 31.823 -0.125 0.000 0.654 245 V HN 1.161 nan 8.190 nan 0.000 0.451 246 G N -0.948 107.582 108.800 -0.450 0.000 2.231 246 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 246 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 246 G C 0.300 175.118 174.900 -0.136 0.000 0.996 246 G CA 0.127 45.051 45.100 -0.292 0.000 0.645 246 G HN 0.514 nan 8.290 nan 0.000 0.498 247 S N 0.697 116.307 115.700 -0.150 0.000 2.449 247 S HA 0.583 5.053 4.470 -0.000 0.000 0.310 247 S C 1.091 175.592 174.600 -0.165 0.000 1.096 247 S CA 0.028 58.170 58.200 -0.095 0.000 1.095 247 S CB 1.615 64.770 63.200 -0.075 0.000 1.007 247 S HN 0.366 nan 8.310 nan 0.000 0.474 248 M N 3.744 123.266 119.600 -0.131 0.000 2.108 248 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 248 M C 1.909 177.962 176.300 -0.412 0.000 1.066 248 M CA 2.149 57.284 55.300 -0.275 0.000 1.107 248 M CB -0.369 32.147 32.600 -0.140 0.000 1.356 248 M HN 0.700 nan 8.290 nan 0.000 0.406 249 V N -0.991 118.732 119.914 -0.318 0.000 2.332 249 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 249 V C 2.410 178.257 176.094 -0.411 0.000 1.055 249 V CA 1.880 63.917 62.300 -0.437 0.000 1.038 249 V CB -2.333 29.299 31.823 -0.318 0.000 0.651 249 V HN 0.528 nan 8.190 nan 0.000 0.450 250 A N 0.477 123.134 122.820 -0.272 0.000 1.873 250 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 250 A C 2.051 179.504 177.584 -0.219 0.000 1.186 250 A CA 1.845 53.766 52.037 -0.194 0.000 0.616 250 A CB -0.819 18.100 19.000 -0.134 0.000 0.823 250 A HN 0.589 nan 8.150 nan 0.000 0.442 251 D N -0.236 119.983 120.400 -0.301 0.000 2.144 251 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 251 D C 2.058 178.131 176.300 -0.379 0.000 0.984 251 D CA 1.433 55.252 54.000 -0.302 0.000 0.834 251 D CB -0.185 40.430 40.800 -0.307 0.000 0.955 251 D HN 0.236 nan 8.370 nan 0.000 0.465 252 V N 0.648 120.235 119.914 -0.544 0.000 2.453 252 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 252 V C 2.309 178.256 176.094 -0.245 0.000 1.048 252 V CA 1.489 63.532 62.300 -0.429 0.000 1.049 252 V CB -0.530 30.996 31.823 -0.495 0.000 0.672 252 V HN 0.200 nan 8.190 nan 0.000 0.457 253 H N 0.705 119.569 119.070 -0.343 0.000 2.353 253 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 253 H C 2.461 177.690 175.328 -0.165 0.000 1.090 253 H CA 2.170 58.118 56.048 -0.166 0.000 1.327 253 H CB -0.115 29.574 29.762 -0.121 0.000 1.383 253 H HN 0.196 nan 8.280 nan 0.000 0.508 254 R N -0.339 119.983 120.500 -0.297 0.000 2.096 254 R HA -0.115 4.224 4.340 -0.000 0.000 0.235 254 R C 1.734 177.842 176.300 -0.320 0.000 1.127 254 R CA 1.827 57.641 56.100 -0.477 0.000 0.968 254 R CB -0.380 29.693 30.300 -0.378 0.000 0.861 254 R HN 0.390 nan 8.270 nan 0.000 0.440 255 T N 1.957 116.418 114.554 -0.156 0.000 2.746 255 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 255 T C 1.716 176.396 174.700 -0.033 0.000 1.039 255 T CA 1.305 63.389 62.100 -0.027 0.000 1.142 255 T CB -0.231 68.654 68.868 0.028 0.000 0.866 255 T HN 0.174 nan 8.240 nan 0.000 0.444 256 L N 1.080 122.247 121.223 -0.094 0.000 2.046 256 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 256 L C 2.292 179.116 176.870 -0.077 0.000 1.077 256 L CA 1.575 56.377 54.840 -0.064 0.000 0.747 256 L CB -0.431 41.602 42.059 -0.043 0.000 0.896 256 L HN 0.084 nan 8.230 nan 0.000 0.432 257 V N -1.836 117.971 119.914 -0.177 0.000 2.725 257 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 257 V C 1.930 178.131 176.094 0.179 0.000 1.058 257 V CA 1.376 63.637 62.300 -0.066 0.000 1.080 257 V CB -0.554 31.157 31.823 -0.188 0.000 0.713 257 V HN 0.457 nan 8.190 nan 0.000 0.465 258 Y N 0.111 120.367 120.300 -0.072 0.000 2.503 258 Y HA 0.462 5.012 4.550 -0.000 0.000 0.277 258 Y C 1.571 177.458 175.900 -0.021 0.000 1.102 258 Y CA 0.133 58.209 58.100 -0.040 0.000 1.261 258 Y CB 0.782 39.223 38.460 -0.031 0.000 1.096 258 Y HN 0.418 nan 8.280 nan 0.000 0.546 259 G N 0.088 108.980 108.800 0.154 0.000 2.631 259 G HA2 0.235 4.195 3.960 -0.000 0.000 0.504 259 G HA3 0.235 4.195 3.960 -0.000 0.000 0.504 259 G C -0.089 174.895 174.900 0.140 0.000 1.306 259 G CA -0.681 44.486 45.100 0.111 0.000 0.897 259 G HN 0.969 nan 8.290 nan 0.000 0.520 260 G N -1.325 107.569 108.800 0.157 0.000 2.472 260 G HA2 0.400 4.360 3.960 -0.000 0.000 0.205 260 G HA3 0.400 4.360 3.960 -0.000 0.000 0.205 260 G C -0.340 174.706 174.900 0.245 0.000 1.270 260 G CA 0.254 45.496 45.100 0.237 0.000 0.974 260 G HN 2.292 nan 8.290 nan 0.000 0.542 261 I N -0.833 119.914 120.570 0.295 0.000 2.865 261 I HA 0.800 4.970 4.170 -0.000 0.000 0.302 261 I C -1.435 174.865 176.117 0.307 0.000 1.140 261 I CA -1.342 60.113 61.300 0.260 0.000 1.021 261 I CB 1.934 40.066 38.000 0.221 0.000 1.233 261 I HN 0.836 nan 8.210 nan 0.000 0.427 262 F N 7.577 127.601 119.950 0.123 0.000 2.520 262 F HA 0.750 5.277 4.527 -0.000 0.000 0.322 262 F C -1.426 174.448 175.800 0.124 0.000 1.103 262 F CA -0.694 57.387 58.000 0.136 0.000 0.926 262 F CB 1.773 40.836 39.000 0.105 0.000 1.154 262 F HN 0.279 nan 8.300 nan 0.000 0.453 263 M N 6.432 125.537 119.600 -0.825 0.000 2.378 263 M HA 0.312 4.792 4.480 -0.000 0.000 0.289 263 M C -2.036 173.907 176.300 -0.595 0.000 1.136 263 M CA -0.697 54.262 55.300 -0.568 0.000 0.917 263 M CB 2.656 35.078 32.600 -0.295 0.000 1.669 263 M HN 0.632 nan 8.290 nan 0.000 0.461 264 Y N 3.993 124.083 120.300 -0.349 0.000 2.520 264 Y HA 0.399 4.948 4.550 -0.000 0.000 0.339 264 Y C -2.711 173.152 175.900 -0.061 0.000 1.113 264 Y CA -1.799 56.215 58.100 -0.143 0.000 1.255 264 Y CB 0.964 39.403 38.460 -0.035 0.000 1.099 264 Y HN 0.350 nan 8.280 nan 0.000 0.628 265 P HA 0.410 nan 4.420 nan 0.000 0.293 265 P C -0.349 177.050 177.300 0.164 0.000 1.304 265 P CA -0.347 62.813 63.100 0.101 0.000 0.767 265 P CB 1.244 32.960 31.700 0.027 0.000 1.247 266 A N 1.042 123.934 122.820 0.120 0.000 2.346 266 A HA 0.436 4.756 4.320 -0.000 0.000 0.252 266 A C 0.507 178.142 177.584 0.085 0.000 1.089 266 A CA -0.056 52.036 52.037 0.093 0.000 0.797 266 A CB -0.443 18.594 19.000 0.061 0.000 1.047 266 A HN 0.857 nan 8.150 nan 0.000 0.494 267 N N -0.380 118.332 118.700 0.021 0.000 3.243 267 N HA 0.206 4.946 4.740 -0.000 0.000 0.280 267 N C -0.010 175.486 175.510 -0.022 0.000 1.545 267 N CA -0.673 52.358 53.050 -0.031 0.000 0.854 267 N CB 0.651 39.022 38.487 -0.193 0.000 1.612 267 N HN 0.431 nan 8.380 nan 0.000 0.577 268 K N 0.567 120.954 120.400 -0.022 0.000 1.969 268 K HA -0.169 4.151 4.320 -0.000 0.000 0.216 268 K C 1.646 178.245 176.600 -0.002 0.000 1.048 268 K CA 2.030 58.315 56.287 -0.002 0.000 0.948 268 K CB -0.290 32.214 32.500 0.007 0.000 0.726 268 K HN 0.498 nan 8.250 nan 0.000 0.442 269 K N 0.643 121.043 120.400 -0.001 0.000 2.160 269 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 269 K C -0.008 176.591 176.600 -0.003 0.000 1.047 269 K CA 1.270 57.562 56.287 0.008 0.000 0.930 269 K CB 0.166 32.684 32.500 0.029 0.000 0.720 269 K HN -0.039 nan 8.250 nan 0.000 0.450 270 S N 1.221 116.909 115.700 -0.020 0.000 2.269 270 S HA 0.201 4.671 4.470 -0.000 0.000 0.194 270 S C -2.171 172.430 174.600 0.001 0.000 1.547 270 S CA -1.148 57.046 58.200 -0.010 0.000 1.186 270 S CB 1.507 64.702 63.200 -0.008 0.000 1.069 270 S HN 0.197 nan 8.310 nan 0.000 0.473 271 P HA -0.133 nan 4.420 nan 0.000 0.218 271 P C 0.330 177.636 177.300 0.011 0.000 1.146 271 P CA 1.177 64.283 63.100 0.010 0.000 0.813 271 P CB 0.171 31.876 31.700 0.007 0.000 0.778 272 K N -0.536 119.866 120.400 0.004 0.000 2.455 272 K HA 0.409 4.729 4.320 -0.000 0.000 0.206 272 K C 0.587 177.186 176.600 -0.002 0.000 1.027 272 K CA 0.131 56.416 56.287 -0.003 0.000 1.113 272 K CB 0.731 33.223 32.500 -0.013 0.000 0.850 272 K HN 0.146 nan 8.250 nan 0.000 0.503 273 G N 1.937 110.747 108.800 0.018 0.000 2.712 273 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 273 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 273 G C -0.074 174.788 174.900 -0.063 0.000 1.321 273 G CA -0.323 44.796 45.100 0.032 0.000 0.813 273 G HN 0.192 nan 8.290 nan 0.000 0.599 274 K N -0.271 119.997 120.400 -0.221 0.000 2.202 274 K HA 0.239 4.559 4.320 -0.000 0.000 0.201 274 K C 1.351 177.769 176.600 -0.303 0.000 1.051 274 K CA 0.101 56.200 56.287 -0.314 0.000 0.977 274 K CB -0.139 32.062 32.500 -0.497 0.000 0.792 274 K HN 0.522 nan 8.250 nan 0.000 0.469 275 L N 3.253 124.243 121.223 -0.387 0.000 2.453 275 L HA 0.113 4.452 4.340 -0.000 0.000 0.272 275 L C 0.034 176.818 176.870 -0.144 0.000 1.182 275 L CA -0.369 54.343 54.840 -0.213 0.000 0.858 275 L CB 0.401 42.373 42.059 -0.145 0.000 1.120 275 L HN 0.065 nan 8.230 nan 0.000 0.474 276 R N 1.890 122.299 120.500 -0.153 0.000 2.390 276 R HA 0.171 4.511 4.340 -0.000 0.000 0.291 276 R C 0.990 177.103 176.300 -0.311 0.000 1.070 276 R CA -0.255 55.686 56.100 -0.266 0.000 1.014 276 R CB 0.672 30.695 30.300 -0.462 0.000 1.007 276 R HN 0.595 nan 8.270 nan 0.000 0.466 277 L N 2.464 123.535 121.223 -0.254 0.000 1.970 277 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 277 L C 1.392 178.140 176.870 -0.203 0.000 1.071 277 L CA 1.636 56.368 54.840 -0.179 0.000 0.751 277 L CB -0.130 41.852 42.059 -0.128 0.000 0.889 277 L HN 0.649 nan 8.230 nan 0.000 0.432 278 L N -0.338 120.694 121.223 -0.318 0.000 1.989 278 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 278 L C 2.044 178.859 176.870 -0.092 0.000 1.071 278 L CA 2.095 56.810 54.840 -0.207 0.000 0.749 278 L CB -1.256 40.677 42.059 -0.210 0.000 0.890 278 L HN 0.530 nan 8.230 nan 0.000 0.431 279 Y N -3.056 117.255 120.300 0.019 0.000 2.706 279 Y HA 0.461 5.011 4.550 -0.000 0.000 0.255 279 Y C 1.280 177.190 175.900 0.017 0.000 1.163 279 Y CA -0.667 57.449 58.100 0.026 0.000 1.174 279 Y CB -0.354 38.106 38.460 -0.001 0.000 1.200 279 Y HN 0.108 nan 8.280 nan 0.000 0.544 280 E N -0.807 119.394 120.200 0.001 0.000 3.454 280 E HA 0.081 4.431 4.350 -0.000 0.000 0.208 280 E C 1.213 177.811 176.600 -0.004 0.000 1.153 280 E CA 0.685 57.101 56.400 0.025 0.000 1.553 280 E CB -0.207 29.502 29.700 0.014 0.000 1.423 280 E HN 0.326 nan 8.360 nan 0.000 0.662 281 C N 1.721 121.002 119.300 -0.031 0.000 2.508 281 C HA 0.019 4.479 4.460 -0.000 0.000 0.280 281 C C 2.402 177.407 174.990 0.026 0.000 1.262 281 C CA 0.545 59.565 59.018 0.004 0.000 1.706 281 C CB -1.002 26.730 27.740 -0.013 0.000 2.078 281 C HN 0.430 nan 8.230 nan 0.000 0.480 282 N N 1.319 120.033 118.700 0.023 0.000 2.069 282 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 282 N C -0.621 174.930 175.510 0.068 0.000 1.031 282 N CA 1.779 54.867 53.050 0.064 0.000 0.852 282 N CB -1.761 36.783 38.487 0.094 0.000 1.018 282 N HN 0.366 nan 8.380 nan 0.000 0.423 283 P HA -0.066 nan 4.420 nan 0.000 0.215 283 P C 1.477 178.809 177.300 0.053 0.000 1.153 283 P CA 1.223 64.313 63.100 -0.015 0.000 0.853 283 P CB 0.061 31.720 31.700 -0.069 0.000 0.788 284 M N -1.476 118.152 119.600 0.047 0.000 2.349 284 M HA 0.042 4.522 4.480 -0.000 0.000 0.266 284 M C 2.033 178.382 176.300 0.082 0.000 1.076 284 M CA 1.243 56.575 55.300 0.055 0.000 1.126 284 M CB -1.824 30.770 32.600 -0.011 0.000 1.392 284 M HN -0.113 nan 8.290 nan 0.000 0.440 285 A N -1.004 121.870 122.820 0.090 0.000 1.929 285 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 285 A C 2.137 179.784 177.584 0.104 0.000 1.176 285 A CA 1.001 53.090 52.037 0.088 0.000 0.628 285 A CB -0.889 18.160 19.000 0.082 0.000 0.816 285 A HN 0.462 nan 8.150 nan 0.000 0.444 286 Y N 0.380 120.683 120.300 0.005 0.000 2.184 286 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 286 Y C 2.347 178.248 175.900 0.002 0.000 1.129 286 Y CA 1.890 59.989 58.100 -0.002 0.000 1.144 286 Y CB -0.239 38.205 38.460 -0.027 0.000 0.995 286 Y HN 0.055 nan 8.280 nan 0.000 0.513 287 V N 0.300 120.338 119.914 0.207 0.000 2.332 287 V HA -0.372 3.748 4.120 -0.000 0.000 0.248 287 V C 2.416 178.533 176.094 0.039 0.000 1.055 287 V CA 2.042 64.415 62.300 0.122 0.000 1.038 287 V CB -0.611 31.309 31.823 0.162 0.000 0.651 287 V HN 0.460 nan 8.190 nan 0.000 0.450 288 M N -0.781 118.845 119.600 0.044 0.000 2.132 288 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 288 M C 2.209 178.499 176.300 -0.016 0.000 1.065 288 M CA 1.627 56.942 55.300 0.024 0.000 1.122 288 M CB -1.015 31.611 32.600 0.043 0.000 1.365 288 M HN 0.445 nan 8.290 nan 0.000 0.411 289 E N -0.309 119.858 120.200 -0.054 0.000 2.106 289 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 289 E C 1.955 178.480 176.600 -0.126 0.000 0.984 289 E CA 0.704 57.052 56.400 -0.085 0.000 0.806 289 E CB 0.066 29.702 29.700 -0.106 0.000 0.750 289 E HN 0.279 nan 8.360 nan 0.000 0.458 290 K N 0.288 120.568 120.400 -0.199 0.000 2.211 290 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 290 K C 1.667 178.220 176.600 -0.079 0.000 1.050 290 K CA 0.722 56.898 56.287 -0.185 0.000 0.945 290 K CB -0.001 32.344 32.500 -0.257 0.000 0.732 290 K HN 0.039 nan 8.250 nan 0.000 0.451 291 A N -0.148 122.643 122.820 -0.047 0.000 2.251 291 A HA 0.294 4.614 4.320 -0.000 0.000 0.209 291 A C 1.180 178.757 177.584 -0.011 0.000 1.187 291 A CA 0.886 52.914 52.037 -0.015 0.000 0.823 291 A CB -0.060 18.943 19.000 0.005 0.000 0.846 291 A HN 0.324 nan 8.150 nan 0.000 0.486 292 G N -2.053 106.735 108.800 -0.021 0.000 2.131 292 G HA2 0.034 3.994 3.960 -0.000 0.000 0.223 292 G HA3 0.034 3.994 3.960 -0.000 0.000 0.223 292 G C 0.600 175.501 174.900 0.002 0.000 0.990 292 G CA 0.237 45.331 45.100 -0.010 0.000 0.671 292 G HN 1.286 nan 8.290 nan 0.000 0.521 293 G N -1.136 107.666 108.800 0.003 0.000 2.753 293 G HA2 0.814 4.774 3.960 -0.000 0.000 0.285 293 G HA3 0.814 4.774 3.960 -0.000 0.000 0.285 293 G C -0.341 174.568 174.900 0.015 0.000 1.344 293 G CA -1.064 44.047 45.100 0.019 0.000 1.050 293 G HN 0.676 nan 8.290 nan 0.000 0.532 294 L N -0.639 120.600 121.223 0.027 0.000 2.370 294 L HA 0.721 5.061 4.340 -0.000 0.000 0.266 294 L C -0.310 176.579 176.870 0.032 0.000 1.002 294 L CA -1.118 53.735 54.840 0.021 0.000 0.818 294 L CB 2.514 44.583 42.059 0.018 0.000 1.325 294 L HN 0.625 nan 8.230 nan 0.000 0.418 295 A N 1.127 123.963 122.820 0.026 0.000 2.522 295 A HA 0.644 4.964 4.320 -0.000 0.000 0.285 295 A C -0.623 176.971 177.584 0.016 0.000 1.198 295 A CA -0.366 51.693 52.037 0.037 0.000 0.742 295 A CB 1.539 20.569 19.000 0.049 0.000 1.176 295 A HN 0.586 nan 8.150 nan 0.000 0.444 296 T N 0.032 114.588 114.554 0.002 0.000 2.930 296 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 296 T C 1.272 175.944 174.700 -0.047 0.000 1.052 296 T CA 0.481 62.563 62.100 -0.030 0.000 1.017 296 T CB 1.496 70.336 68.868 -0.048 0.000 1.137 296 T HN 1.037 nan 8.240 nan 0.000 0.511 297 T N -0.892 113.610 114.554 -0.086 0.000 3.060 297 T HA 0.423 4.773 4.350 -0.000 0.000 0.249 297 T C 1.510 176.073 174.700 -0.229 0.000 1.079 297 T CA 1.015 63.050 62.100 -0.108 0.000 1.013 297 T CB 0.006 68.815 68.868 -0.098 0.000 0.975 297 T HN 1.392 nan 8.240 nan 0.000 0.518 298 G N 1.596 110.218 108.800 -0.297 0.000 2.352 298 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.204 298 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.204 298 G C 0.923 175.469 174.900 -0.589 0.000 1.004 298 G CA 0.172 44.877 45.100 -0.659 0.000 0.648 298 G HN 0.448 nan 8.290 nan 0.000 0.491 299 K N 0.880 121.070 120.400 -0.350 0.000 2.464 299 K HA 0.300 4.620 4.320 -0.000 0.000 0.206 299 K C 0.724 177.253 176.600 -0.120 0.000 1.186 299 K CA 1.182 57.340 56.287 -0.215 0.000 0.990 299 K CB 1.263 33.653 32.500 -0.184 0.000 1.003 299 K HN 0.827 nan 8.250 nan 0.000 0.562 300 E N -0.520 119.615 120.200 -0.108 0.000 2.429 300 E HA 0.593 4.943 4.350 -0.000 0.000 0.280 300 E C -1.382 175.190 176.600 -0.047 0.000 1.068 300 E CA -1.066 55.297 56.400 -0.062 0.000 0.837 300 E CB 1.041 30.711 29.700 -0.050 0.000 1.357 300 E HN -0.091 nan 8.360 nan 0.000 0.455 301 A N 1.162 123.967 122.820 -0.025 0.000 2.450 301 A HA 0.313 4.633 4.320 -0.000 0.000 0.255 301 A C 1.051 178.634 177.584 -0.002 0.000 1.096 301 A CA -0.408 51.624 52.037 -0.009 0.000 0.778 301 A CB 0.595 19.596 19.000 0.002 0.000 1.031 301 A HN 0.483 nan 8.150 nan 0.000 0.494 302 V N 3.348 123.266 119.914 0.007 0.000 2.287 302 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 302 V C 2.302 178.415 176.094 0.032 0.000 1.053 302 V CA 2.241 64.550 62.300 0.015 0.000 1.027 302 V CB -0.828 31.012 31.823 0.028 0.000 0.646 302 V HN 0.842 nan 8.190 nan 0.000 0.447 303 L N -0.171 121.083 121.223 0.051 0.000 2.549 303 L HA -0.129 4.211 4.340 -0.000 0.000 0.230 303 L C 1.755 178.664 176.870 0.064 0.000 1.162 303 L CA 0.902 55.790 54.840 0.079 0.000 0.834 303 L CB -0.491 41.628 42.059 0.099 0.000 0.947 303 L HN 0.360 nan 8.230 nan 0.000 0.452 304 D N -0.302 120.120 120.400 0.036 0.000 2.366 304 D HA 0.177 4.817 4.640 -0.000 0.000 0.205 304 D C 0.949 177.256 176.300 0.012 0.000 1.022 304 D CA 0.178 54.192 54.000 0.025 0.000 0.868 304 D CB 0.368 41.176 40.800 0.013 0.000 0.953 304 D HN 0.161 nan 8.370 nan 0.000 0.514 305 I N 1.460 122.033 120.570 0.006 0.000 2.683 305 I HA -0.082 4.088 4.170 -0.000 0.000 0.286 305 I C 0.228 176.339 176.117 -0.010 0.000 1.175 305 I CA -0.002 61.294 61.300 -0.008 0.000 1.429 305 I CB 0.938 38.929 38.000 -0.016 0.000 1.371 305 I HN -0.330 nan 8.210 nan 0.000 0.569 306 V N 9.149 129.052 119.914 -0.018 0.000 2.339 306 V HA 0.164 4.284 4.120 -0.000 0.000 0.261 306 V C -1.652 174.419 176.094 -0.039 0.000 1.058 306 V CA -1.521 60.763 62.300 -0.027 0.000 0.897 306 V CB 0.285 32.094 31.823 -0.024 0.000 1.052 306 V HN 0.641 nan 8.190 nan 0.000 0.480 307 P HA 0.064 nan 4.420 nan 0.000 0.265 307 P C 0.639 177.902 177.300 -0.061 0.000 1.193 307 P CA 0.278 63.340 63.100 -0.064 0.000 0.765 307 P CB 1.019 32.667 31.700 -0.086 0.000 0.823 308 T N -1.420 113.103 114.554 -0.052 0.000 2.959 308 T HA 0.188 4.538 4.350 -0.000 0.000 0.254 308 T C 0.127 174.801 174.700 -0.043 0.000 1.003 308 T CA 0.050 62.124 62.100 -0.043 0.000 0.950 308 T CB 0.064 68.913 68.868 -0.031 0.000 1.090 308 T HN 0.396 nan 8.240 nan 0.000 0.503 309 D N -0.529 119.842 120.400 -0.049 0.000 2.601 309 D HA 0.481 5.121 4.640 -0.000 0.000 0.230 309 D C 0.738 176.987 176.300 -0.084 0.000 1.106 309 D CA -0.827 53.147 54.000 -0.044 0.000 0.873 309 D CB 1.855 42.647 40.800 -0.014 0.000 1.515 309 D HN -0.007 nan 8.370 nan 0.000 0.468 310 I N 1.224 121.726 120.570 -0.114 0.000 2.353 310 I HA -0.117 4.052 4.170 -0.000 0.000 0.248 310 I C 0.338 176.247 176.117 -0.346 0.000 1.119 310 I CA 1.083 62.238 61.300 -0.242 0.000 1.417 310 I CB 0.037 37.848 38.000 -0.315 0.000 1.078 310 I HN 0.491 nan 8.210 nan 0.000 0.421 311 H N -0.004 119.068 119.070 0.003 0.000 2.503 311 H HA 0.229 4.785 4.556 -0.000 0.000 0.296 311 H C 0.202 175.492 175.328 -0.063 0.000 1.097 311 H CA -0.392 55.656 56.048 -0.001 0.000 1.055 311 H CB 0.018 29.817 29.762 0.061 0.000 1.580 311 H HN 0.342 nan 8.280 nan 0.000 0.546 312 Q N 1.772 121.555 119.800 -0.029 0.000 2.395 312 Q HA 0.085 4.425 4.340 -0.000 0.000 0.271 312 Q C -0.292 175.661 176.000 -0.077 0.000 1.026 312 Q CA 0.021 55.798 55.803 -0.044 0.000 0.900 312 Q CB 0.733 29.434 28.738 -0.062 0.000 1.266 312 Q HN 0.462 nan 8.270 nan 0.000 0.430 313 R N 1.177 121.643 120.500 -0.057 0.000 2.668 313 R HA 0.819 5.158 4.340 -0.000 0.000 0.279 313 R C -1.265 174.998 176.300 -0.062 0.000 0.976 313 R CA -0.557 55.500 56.100 -0.072 0.000 0.978 313 R CB 1.975 32.241 30.300 -0.057 0.000 1.133 313 R HN 0.684 nan 8.270 nan 0.000 0.484 314 A N 2.463 125.245 122.820 -0.064 0.000 2.574 314 A HA 0.605 4.925 4.320 -0.000 0.000 0.297 314 A C -2.791 174.779 177.584 -0.024 0.000 1.062 314 A CA -1.692 50.320 52.037 -0.042 0.000 0.686 314 A CB 1.911 20.885 19.000 -0.044 0.000 1.285 314 A HN 0.389 nan 8.150 nan 0.000 0.403 315 P HA 0.627 nan 4.420 nan 0.000 0.278 315 P C -0.800 176.514 177.300 0.024 0.000 1.238 315 P CA -0.135 62.982 63.100 0.029 0.000 0.794 315 P CB 0.985 32.692 31.700 0.012 0.000 0.955 316 I N 2.337 122.945 120.570 0.063 0.000 2.722 316 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 316 I C -1.712 174.435 176.117 0.051 0.000 1.161 316 I CA -0.976 60.362 61.300 0.063 0.000 1.032 316 I CB 1.481 39.549 38.000 0.115 0.000 1.244 316 I HN 0.072 nan 8.210 nan 0.000 0.421 317 I N 8.058 128.649 120.570 0.034 0.000 2.478 317 I HA 0.461 4.631 4.170 -0.000 0.000 0.287 317 I C -0.933 175.221 176.117 0.062 0.000 1.042 317 I CA -0.566 60.740 61.300 0.010 0.000 1.067 317 I CB 1.270 39.245 38.000 -0.041 0.000 1.233 317 I HN 0.449 nan 8.210 nan 0.000 0.431 318 L N 3.483 124.784 121.223 0.129 0.000 2.415 318 L HA 1.146 5.486 4.340 -0.000 0.000 0.256 318 L C -0.068 176.892 176.870 0.150 0.000 1.010 318 L CA -0.249 54.673 54.840 0.138 0.000 0.826 318 L CB 2.048 44.208 42.059 0.169 0.000 1.405 318 L HN 0.844 nan 8.230 nan 0.000 0.410 319 G N -0.409 108.457 108.800 0.110 0.000 2.291 319 G HA2 0.191 4.151 3.960 -0.000 0.000 0.249 319 G HA3 0.191 4.151 3.960 -0.000 0.000 0.249 319 G C -1.129 173.824 174.900 0.088 0.000 1.340 319 G CA -0.410 44.758 45.100 0.112 0.000 1.017 319 G HN 0.848 nan 8.290 nan 0.000 0.470 320 S N 2.883 118.644 115.700 0.102 0.000 2.558 320 S HA 0.301 4.771 4.470 -0.000 0.000 0.291 320 S C -0.628 174.017 174.600 0.075 0.000 1.306 320 S CA 0.235 58.487 58.200 0.087 0.000 1.056 320 S CB 1.527 64.792 63.200 0.108 0.000 0.836 320 S HN 0.586 nan 8.310 nan 0.000 0.504 321 P HA -0.155 nan 4.420 nan 0.000 0.216 321 P C 0.895 178.226 177.300 0.053 0.000 1.153 321 P CA 1.264 64.391 63.100 0.045 0.000 0.848 321 P CB 0.199 31.920 31.700 0.034 0.000 0.787 322 E N -0.364 119.876 120.200 0.067 0.000 2.106 322 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 322 E C 1.782 178.443 176.600 0.102 0.000 0.984 322 E CA 0.902 57.349 56.400 0.078 0.000 0.806 322 E CB -0.281 29.470 29.700 0.084 0.000 0.750 322 E HN 0.297 nan 8.360 nan 0.000 0.458 323 D N 0.143 120.622 120.400 0.131 0.000 2.123 323 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 323 D C 2.084 178.418 176.300 0.056 0.000 0.976 323 D CA 0.736 54.837 54.000 0.169 0.000 0.831 323 D CB 0.046 40.996 40.800 0.250 0.000 0.974 323 D HN 0.034 nan 8.370 nan 0.000 0.469 324 V N 1.071 121.001 119.914 0.028 0.000 2.379 324 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 324 V C 2.526 178.601 176.094 -0.031 0.000 1.044 324 V CA 1.598 63.878 62.300 -0.033 0.000 1.036 324 V CB -0.719 31.104 31.823 0.001 0.000 0.664 324 V HN 0.179 nan 8.190 nan 0.000 0.453 325 T N -0.083 114.476 114.554 0.009 0.000 2.684 325 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 325 T C 1.882 176.591 174.700 0.015 0.000 1.036 325 T CA 2.053 64.162 62.100 0.016 0.000 1.148 325 T CB -0.281 68.605 68.868 0.029 0.000 0.863 325 T HN 0.701 nan 8.240 nan 0.000 0.436 326 E N 0.343 120.561 120.200 0.031 0.000 2.130 326 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 326 E C 2.089 178.692 176.600 0.005 0.000 0.998 326 E CA 0.974 57.404 56.400 0.051 0.000 0.806 326 E CB -0.218 29.558 29.700 0.125 0.000 0.738 326 E HN 0.307 nan 8.360 nan 0.000 0.459 327 L N 0.550 121.697 121.223 -0.127 0.000 2.179 327 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 327 L C 2.014 178.856 176.870 -0.046 0.000 1.096 327 L CA 1.273 55.960 54.840 -0.256 0.000 0.779 327 L CB -0.256 41.460 42.059 -0.571 0.000 0.922 327 L HN 0.245 nan 8.230 nan 0.000 0.443 328 L N -0.781 120.460 121.223 0.030 0.000 2.093 328 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 328 L C 2.436 179.368 176.870 0.103 0.000 1.085 328 L CA 1.266 56.175 54.840 0.115 0.000 0.755 328 L CB -0.507 41.581 42.059 0.049 0.000 0.904 328 L HN 0.324 nan 8.230 nan 0.000 0.435 329 E N 0.098 120.330 120.200 0.053 0.000 2.110 329 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 329 E C 2.239 178.874 176.600 0.058 0.000 0.988 329 E CA 1.015 57.447 56.400 0.053 0.000 0.804 329 E CB 0.042 29.767 29.700 0.042 0.000 0.745 329 E HN 0.386 nan 8.360 nan 0.000 0.458 330 I N 0.263 120.838 120.570 0.009 0.000 2.179 330 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 330 I C 2.100 178.180 176.117 -0.062 0.000 1.088 330 I CA 1.457 62.731 61.300 -0.044 0.000 1.357 330 I CB -1.030 36.842 38.000 -0.213 0.000 1.051 330 I HN 0.147 nan 8.210 nan 0.000 0.409 331 Y N 1.531 121.797 120.300 -0.056 0.000 2.165 331 Y HA -0.274 4.275 4.550 -0.000 0.000 0.286 331 Y C 2.850 178.772 175.900 0.037 0.000 1.155 331 Y CA 1.681 59.750 58.100 -0.051 0.000 1.164 331 Y CB -0.666 37.754 38.460 -0.067 0.000 0.978 331 Y HN 0.247 nan 8.280 nan 0.000 0.513 332 Q N -0.110 119.806 119.800 0.194 0.000 2.119 332 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 332 Q C 2.242 178.319 176.000 0.129 0.000 0.972 332 Q CA 1.481 57.364 55.803 0.133 0.000 0.847 332 Q CB -0.205 28.586 28.738 0.088 0.000 0.903 332 Q HN 0.325 nan 8.270 nan 0.000 0.433 333 K N 0.146 120.635 120.400 0.148 0.000 2.160 333 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 333 K C 0.168 176.830 176.600 0.104 0.000 1.047 333 K CA 1.201 57.563 56.287 0.126 0.000 0.930 333 K CB 0.020 32.613 32.500 0.155 0.000 0.720 333 K HN 0.315 nan 8.250 nan 0.000 0.450 334 H N 0.080 119.157 119.070 0.012 0.000 2.655 334 H HA 0.381 4.937 4.556 -0.000 0.000 0.309 334 H C 0.093 175.445 175.328 0.040 0.000 1.180 334 H CA 0.185 56.242 56.048 0.016 0.000 1.087 334 H CB -0.109 29.654 29.762 0.001 0.000 1.494 334 H HN 0.435 nan 8.280 nan 0.000 0.515 335 A N 0.000 122.886 122.820 0.110 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.085 52.037 0.079 0.000 0.836 335 A CB 0.000 19.031 19.000 0.052 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486