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 2o2j_1_A DATA FIRST_RESID 29 DATA SEQUENCE YVPEALMAVI EEVTAAYQKE RVSQDFLDDL DRLQANYAGR PSPLYEATRL DATA SEQUENCE SQHAGSARIF LKREDLNHTG SHKINNVLGQ ALLARRMGKT RVIAETGAGQ DATA SEQUENCE HGVATATACA LLGLDCVIYM GGIDTARQAL NVARMRLLGA EVVAVQTGSK DATA SEQUENCE TLKDAINEAF RDWVANADNT YYCFGTAAGP HPFPTMVRDF QRIIGMEARV DATA SEQUENCE QIQGQAGRLP DAVVACVGGG SNAIGIFHAF LDDPGVRLVG FEAAXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGRVDY RPITDSEAMD AFGLLCRMEG IIPAIESAHA VAGALKLGVE DATA SEQUENCE LGRGAVIVVN LSGRGDKDVE TAAKWF 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 29 Y HA 0.000 nan 4.550 nan 0.000 0.201 29 Y C 0.000 175.860 175.900 -0.066 0.000 1.272 29 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 29 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 30 V N 5.187 125.133 119.914 0.053 0.000 2.439 30 V HA 0.262 4.382 4.120 -0.000 0.000 0.271 30 V C -2.022 173.958 176.094 -0.191 0.000 1.040 30 V CA -1.325 60.880 62.300 -0.159 0.000 1.002 30 V CB 0.240 31.945 31.823 -0.196 0.000 1.000 30 V HN 0.096 nan 8.190 nan 0.000 0.477 31 P HA -0.031 nan 4.420 nan 0.000 0.261 31 P C 0.954 178.127 177.300 -0.211 0.000 1.173 31 P CA 0.285 63.261 63.100 -0.207 0.000 0.760 31 P CB 0.583 32.144 31.700 -0.231 0.000 0.783 32 E N 3.032 123.143 120.200 -0.147 0.000 2.110 32 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 32 E C 1.732 178.237 176.600 -0.158 0.000 0.988 32 E CA 1.061 57.378 56.400 -0.138 0.000 0.804 32 E CB -0.227 29.413 29.700 -0.099 0.000 0.745 32 E HN 0.541 nan 8.360 nan 0.000 0.458 33 A N 0.881 123.610 122.820 -0.152 0.000 2.139 33 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 33 A C 2.026 179.478 177.584 -0.219 0.000 1.159 33 A CA 0.956 52.902 52.037 -0.151 0.000 0.662 33 A CB -0.529 18.400 19.000 -0.118 0.000 0.796 33 A HN 0.339 nan 8.150 nan 0.000 0.463 34 L N -2.063 118.983 121.223 -0.295 0.000 2.552 34 L HA -0.013 4.327 4.340 -0.000 0.000 0.227 34 L C 2.443 179.082 176.870 -0.385 0.000 1.146 34 L CA 0.377 54.952 54.840 -0.441 0.000 0.858 34 L CB -0.236 41.509 42.059 -0.525 0.000 0.969 34 L HN 0.375 nan 8.230 nan 0.000 0.451 35 M N -0.357 119.094 119.600 -0.249 0.000 2.156 35 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 35 M C 2.416 178.631 176.300 -0.142 0.000 1.067 35 M CA 1.733 56.927 55.300 -0.177 0.000 1.131 35 M CB -0.328 32.196 32.600 -0.127 0.000 1.368 35 M HN 0.226 nan 8.290 nan 0.000 0.416 36 A N -1.149 121.589 122.820 -0.138 0.000 1.986 36 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 36 A C 2.305 179.825 177.584 -0.106 0.000 1.171 36 A CA 2.124 54.101 52.037 -0.101 0.000 0.640 36 A CB -1.124 17.818 19.000 -0.097 0.000 0.811 36 A HN 0.366 nan 8.150 nan 0.000 0.451 37 V N -0.322 119.470 119.914 -0.204 0.000 2.426 37 V HA -0.096 4.024 4.120 -0.000 0.000 0.242 37 V C 2.309 178.327 176.094 -0.128 0.000 1.036 37 V CA 1.344 63.490 62.300 -0.258 0.000 1.044 37 V CB -0.300 31.167 31.823 -0.593 0.000 0.688 37 V HN 0.584 nan 8.190 nan 0.000 0.462 38 I N 0.128 120.602 120.570 -0.161 0.000 2.151 38 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 38 I C 2.499 178.769 176.117 0.256 0.000 1.080 38 I CA 2.273 63.665 61.300 0.153 0.000 1.339 38 I CB -0.437 37.566 38.000 0.005 0.000 1.039 38 I HN 0.471 nan 8.210 nan 0.000 0.409 39 E N 0.699 120.962 120.200 0.105 0.000 2.114 39 E HA -0.324 4.026 4.350 -0.000 0.000 0.199 39 E C 2.160 178.833 176.600 0.121 0.000 1.008 39 E CA 1.859 58.320 56.400 0.102 0.000 0.810 39 E CB -0.078 29.642 29.700 0.032 0.000 0.739 39 E HN 0.442 nan 8.360 nan 0.000 0.456 40 E N -0.031 120.233 120.200 0.107 0.000 2.047 40 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 40 E C 2.150 178.839 176.600 0.147 0.000 0.987 40 E CA 1.365 57.828 56.400 0.106 0.000 0.799 40 E CB 0.120 29.871 29.700 0.085 0.000 0.752 40 E HN 0.188 nan 8.360 nan 0.000 0.449 41 V N 1.198 121.235 119.914 0.205 0.000 2.332 41 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 41 V C 2.467 178.634 176.094 0.121 0.000 1.055 41 V CA 2.217 64.617 62.300 0.168 0.000 1.038 41 V CB -0.975 30.916 31.823 0.114 0.000 0.651 41 V HN 0.319 nan 8.190 nan 0.000 0.450 42 T N 0.264 114.947 114.554 0.215 0.000 2.821 42 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 42 T C 2.058 176.844 174.700 0.143 0.000 1.046 42 T CA 1.476 63.711 62.100 0.225 0.000 1.139 42 T CB -0.334 68.690 68.868 0.259 0.000 0.871 42 T HN 0.580 nan 8.240 nan 0.000 0.454 43 A N 1.532 124.417 122.820 0.109 0.000 1.854 43 A HA 0.280 4.600 4.320 -0.000 0.000 0.214 43 A C 2.667 180.277 177.584 0.043 0.000 1.192 43 A CA 1.612 53.687 52.037 0.063 0.000 0.611 43 A CB -1.193 17.839 19.000 0.054 0.000 0.832 43 A HN 0.475 nan 8.150 nan 0.000 0.442 44 A N -1.323 121.538 122.820 0.069 0.000 1.883 44 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 44 A C 2.197 179.806 177.584 0.041 0.000 1.186 44 A CA 1.857 53.929 52.037 0.059 0.000 0.624 44 A CB -0.939 18.121 19.000 0.101 0.000 0.822 44 A HN 0.771 nan 8.150 nan 0.000 0.444 45 Y N 0.193 120.460 120.300 -0.055 0.000 2.293 45 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 45 Y C 2.478 178.306 175.900 -0.120 0.000 1.137 45 Y CA 2.084 60.109 58.100 -0.126 0.000 1.202 45 Y CB -0.457 37.915 38.460 -0.146 0.000 0.990 45 Y HN 0.416 nan 8.280 nan 0.000 0.537 46 Q N 0.812 120.497 119.800 -0.193 0.000 2.050 46 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 46 Q C 2.218 178.066 176.000 -0.254 0.000 0.980 46 Q CA 2.047 57.708 55.803 -0.237 0.000 0.840 46 Q CB -0.274 28.425 28.738 -0.064 0.000 0.898 46 Q HN 0.279 nan 8.270 nan 0.000 0.424 47 K N 0.575 120.878 120.400 -0.161 0.000 2.015 47 K HA -0.210 4.110 4.320 -0.000 0.000 0.220 47 K C 1.681 178.151 176.600 -0.218 0.000 1.055 47 K CA 2.223 58.426 56.287 -0.139 0.000 0.951 47 K CB -0.267 32.193 32.500 -0.066 0.000 0.725 47 K HN 0.339 nan 8.250 nan 0.000 0.449 48 E N 0.026 120.038 120.200 -0.313 0.000 2.478 48 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 48 E C 1.957 178.259 176.600 -0.497 0.000 1.046 48 E CA 0.290 56.479 56.400 -0.351 0.000 0.870 48 E CB 0.013 29.468 29.700 -0.408 0.000 0.818 48 E HN 0.318 nan 8.360 nan 0.000 0.527 49 R N 1.155 121.236 120.500 -0.698 0.000 2.104 49 R HA -0.119 4.221 4.340 -0.000 0.000 0.219 49 R C 2.199 178.358 176.300 -0.235 0.000 1.150 49 R CA 1.286 57.023 56.100 -0.604 0.000 0.900 49 R CB -0.648 29.209 30.300 -0.739 0.000 0.804 49 R HN -0.038 nan 8.270 nan 0.000 0.448 50 V N 0.831 120.640 119.914 -0.174 0.000 2.408 50 V HA -0.404 3.716 4.120 -0.000 0.000 0.234 50 V C 1.188 177.262 176.094 -0.033 0.000 1.047 50 V CA 2.300 64.553 62.300 -0.078 0.000 1.096 50 V CB -0.810 30.964 31.823 -0.082 0.000 0.917 50 V HN 0.746 nan 8.190 nan 0.000 0.479 51 S N -0.155 115.520 115.700 -0.040 0.000 2.552 51 S HA -0.046 4.424 4.470 -0.000 0.000 0.289 51 S C 0.822 175.454 174.600 0.054 0.000 1.304 51 S CA 0.073 58.278 58.200 0.009 0.000 1.063 51 S CB 1.122 64.331 63.200 0.014 0.000 0.848 51 S HN 0.475 nan 8.310 nan 0.000 0.499 52 Q N 2.856 122.688 119.800 0.055 0.000 2.369 52 Q HA -0.008 4.332 4.340 -0.000 0.000 0.206 52 Q C 1.256 177.301 176.000 0.076 0.000 0.963 52 Q CA 1.081 56.922 55.803 0.064 0.000 0.894 52 Q CB -0.474 28.289 28.738 0.042 0.000 0.965 52 Q HN 0.881 nan 8.270 nan 0.000 0.475 53 D N -1.009 119.443 120.400 0.087 0.000 2.317 53 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 53 D C 1.136 177.500 176.300 0.108 0.000 0.966 53 D CA 0.179 54.224 54.000 0.074 0.000 0.876 53 D CB 0.108 40.947 40.800 0.064 0.000 0.927 53 D HN 0.125 nan 8.370 nan 0.000 0.519 54 F N 0.309 120.255 119.950 -0.006 0.000 2.104 54 F HA 0.159 4.686 4.527 0.000 0.000 0.288 54 F C 1.699 177.491 175.800 -0.014 0.000 1.107 54 F CA 0.865 58.865 58.000 -0.001 0.000 1.208 54 F CB -0.228 38.793 39.000 0.035 0.000 1.033 54 F HN -0.141 nan 8.300 nan 0.000 0.478 55 L N 0.270 121.612 121.223 0.198 0.000 2.549 55 L HA -0.157 4.183 4.340 -0.000 0.000 0.229 55 L C 1.357 178.182 176.870 -0.074 0.000 1.158 55 L CA 0.866 55.732 54.840 0.043 0.000 0.842 55 L CB -0.653 41.504 42.059 0.163 0.000 0.952 55 L HN 0.283 nan 8.230 nan 0.000 0.452 56 D N -0.408 119.951 120.400 -0.068 0.000 2.277 56 D HA -0.102 4.538 4.640 -0.000 0.000 0.209 56 D C 1.344 177.563 176.300 -0.135 0.000 0.970 56 D CA 0.702 54.656 54.000 -0.077 0.000 0.874 56 D CB 0.273 41.050 40.800 -0.040 0.000 0.982 56 D HN 0.254 nan 8.370 nan 0.000 0.504 57 D N 0.561 120.844 120.400 -0.194 0.000 2.269 57 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 57 D C 2.043 178.157 176.300 -0.310 0.000 0.963 57 D CA 0.198 54.059 54.000 -0.232 0.000 0.864 57 D CB 0.202 40.856 40.800 -0.243 0.000 0.936 57 D HN 0.165 nan 8.370 nan 0.000 0.505 58 L N 0.340 121.316 121.223 -0.412 0.000 2.168 58 L HA 0.039 4.379 4.340 -0.000 0.000 0.203 58 L C 1.610 178.320 176.870 -0.266 0.000 1.078 58 L CA 1.469 56.048 54.840 -0.435 0.000 0.780 58 L CB -0.419 41.269 42.059 -0.619 0.000 0.939 58 L HN -0.204 nan 8.230 nan 0.000 0.451 59 D N -0.475 119.805 120.400 -0.200 0.000 2.126 59 D HA -0.283 4.357 4.640 -0.000 0.000 0.190 59 D C 2.342 178.574 176.300 -0.113 0.000 1.001 59 D CA 1.684 55.610 54.000 -0.123 0.000 0.841 59 D CB -0.076 40.673 40.800 -0.084 0.000 0.949 59 D HN 0.215 nan 8.370 nan 0.000 0.446 60 R N -0.114 120.313 120.500 -0.122 0.000 2.080 60 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 60 R C 2.527 178.756 176.300 -0.119 0.000 1.137 60 R CA 0.906 56.944 56.100 -0.103 0.000 0.943 60 R CB -0.687 29.550 30.300 -0.105 0.000 0.846 60 R HN 0.335 nan 8.270 nan 0.000 0.431 61 L N 1.359 122.482 121.223 -0.167 0.000 2.079 61 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 61 L C 2.392 179.137 176.870 -0.210 0.000 1.081 61 L CA 1.855 56.570 54.840 -0.209 0.000 0.752 61 L CB -0.401 41.503 42.059 -0.258 0.000 0.896 61 L HN 0.462 nan 8.230 nan 0.000 0.433 62 Q N -0.576 119.127 119.800 -0.161 0.000 2.360 62 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 62 Q C 0.583 176.576 176.000 -0.011 0.000 0.915 62 Q CA 0.143 55.885 55.803 -0.101 0.000 0.943 62 Q CB 0.115 28.794 28.738 -0.098 0.000 1.064 62 Q HN 0.335 nan 8.270 nan 0.000 0.511 63 A N 2.124 124.925 122.820 -0.033 0.000 2.522 63 A HA 0.095 4.415 4.320 -0.000 0.000 0.256 63 A C 0.064 177.669 177.584 0.034 0.000 1.086 63 A CA 0.101 52.135 52.037 -0.006 0.000 0.763 63 A CB -0.201 18.786 19.000 -0.022 0.000 1.024 63 A HN 0.601 nan 8.150 nan 0.000 0.502 64 N N -0.058 118.664 118.700 0.036 0.000 2.909 64 N HA -0.242 4.498 4.740 -0.000 0.000 0.242 64 N C 0.268 175.821 175.510 0.071 0.000 0.975 64 N CA 1.820 54.892 53.050 0.036 0.000 0.921 64 N CB -1.580 36.923 38.487 0.027 0.000 1.112 64 N HN 0.830 nan 8.380 nan 0.000 0.581 65 Y N 0.445 120.717 120.300 -0.047 0.000 2.201 65 Y HA 0.397 4.947 4.550 -0.000 0.000 0.274 65 Y C 1.168 177.043 175.900 -0.042 0.000 1.085 65 Y CA 1.919 59.992 58.100 -0.045 0.000 1.079 65 Y CB -0.035 38.395 38.460 -0.051 0.000 1.017 65 Y HN 0.110 nan 8.280 nan 0.000 0.480 66 A N -0.847 121.988 122.820 0.026 0.000 3.159 66 A HA 0.553 4.873 4.320 -0.000 0.000 0.330 66 A C 0.599 178.160 177.584 -0.037 0.000 1.032 66 A CA 0.034 52.022 52.037 -0.080 0.000 0.841 66 A CB -0.446 18.573 19.000 0.032 0.000 1.093 66 A HN 1.110 nan 8.150 nan 0.000 0.478 67 G N 0.430 109.185 108.800 -0.074 0.000 2.194 67 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 67 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 67 G C 0.236 175.082 174.900 -0.090 0.000 0.987 67 G CA -0.105 44.917 45.100 -0.130 0.000 0.635 67 G HN 0.618 nan 8.290 nan 0.000 0.520 68 R N 1.071 121.547 120.500 -0.040 0.000 2.474 68 R HA 0.578 4.918 4.340 -0.000 0.000 0.295 68 R C -2.311 173.980 176.300 -0.015 0.000 0.980 68 R CA -2.555 53.529 56.100 -0.027 0.000 0.934 68 R CB 0.945 31.239 30.300 -0.011 0.000 1.101 68 R HN 0.262 nan 8.270 nan 0.000 0.469 69 P HA 0.095 nan 4.420 nan 0.000 0.277 69 P C -0.420 176.870 177.300 -0.018 0.000 1.240 69 P CA -0.339 62.754 63.100 -0.011 0.000 0.798 69 P CB 0.976 32.676 31.700 -0.001 0.000 0.979 70 S N 1.710 117.401 115.700 -0.016 0.000 2.646 70 S HA 0.616 5.086 4.470 -0.000 0.000 0.276 70 S C -2.591 172.018 174.600 0.015 0.000 1.222 70 S CA -1.566 56.621 58.200 -0.021 0.000 1.014 70 S CB 0.376 63.554 63.200 -0.038 0.000 0.991 70 S HN 0.235 nan 8.310 nan 0.000 0.533 71 P HA 0.393 nan 4.420 nan 0.000 0.282 71 P C -1.245 176.120 177.300 0.108 0.000 1.249 71 P CA -0.589 62.549 63.100 0.064 0.000 0.806 71 P CB 0.549 32.284 31.700 0.057 0.000 0.984 72 L N 4.390 125.701 121.223 0.146 0.000 2.294 72 L HA 0.434 4.774 4.340 -0.000 0.000 0.283 72 L C -1.392 175.636 176.870 0.263 0.000 1.015 72 L CA -0.770 54.192 54.840 0.204 0.000 0.831 72 L CB 0.045 42.220 42.059 0.194 0.000 1.217 72 L HN 0.233 nan 8.230 nan 0.000 0.420 73 Y N 3.719 124.080 120.300 0.102 0.000 2.331 73 Y HA 0.404 4.954 4.550 -0.000 0.000 0.338 73 Y C -0.006 175.846 175.900 -0.081 0.000 0.992 73 Y CA -0.786 57.328 58.100 0.023 0.000 1.121 73 Y CB 1.122 39.574 38.460 -0.013 0.000 1.184 73 Y HN 0.738 nan 8.280 nan 0.000 0.469 74 E N 4.671 124.373 120.200 -0.830 0.000 2.217 74 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 74 E C -0.763 175.164 176.600 -1.122 0.000 1.068 74 E CA -0.176 55.559 56.400 -1.108 0.000 0.882 74 E CB 0.414 29.530 29.700 -0.974 0.000 1.039 74 E HN 0.755 nan 8.360 nan 0.000 0.418 75 A N 4.352 126.769 122.820 -0.671 0.000 3.078 75 A HA 0.087 4.407 4.320 -0.000 0.000 0.279 75 A C 1.196 178.627 177.584 -0.255 0.000 1.594 75 A CA -0.098 51.751 52.037 -0.314 0.000 1.301 75 A CB -0.529 18.439 19.000 -0.052 0.000 1.162 75 A HN 0.804 nan 8.150 nan 0.000 0.585 76 T N -1.380 112.991 114.554 -0.305 0.000 3.051 76 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 76 T C 1.486 176.134 174.700 -0.086 0.000 1.127 76 T CA 1.063 63.043 62.100 -0.201 0.000 1.107 76 T CB -0.323 68.436 68.868 -0.181 0.000 0.898 76 T HN 0.633 nan 8.240 nan 0.000 0.517 77 R N 0.384 120.863 120.500 -0.035 0.000 2.236 77 R HA 0.299 4.639 4.340 -0.000 0.000 0.208 77 R C 2.176 178.516 176.300 0.066 0.000 1.036 77 R CA 0.463 56.574 56.100 0.019 0.000 1.001 77 R CB -0.456 29.864 30.300 0.033 0.000 0.896 77 R HN 0.398 nan 8.270 nan 0.000 0.464 78 L N 0.082 121.325 121.223 0.033 0.000 2.201 78 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 78 L C 2.504 179.419 176.870 0.076 0.000 1.105 78 L CA 0.798 55.680 54.840 0.070 0.000 0.775 78 L CB -0.473 41.593 42.059 0.011 0.000 0.913 78 L HN 0.188 nan 8.230 nan 0.000 0.440 79 S N -0.244 115.460 115.700 0.008 0.000 2.359 79 S HA -0.317 4.153 4.470 -0.000 0.000 0.223 79 S C 2.050 176.638 174.600 -0.021 0.000 1.039 79 S CA 1.712 59.902 58.200 -0.016 0.000 1.042 79 S CB -0.203 62.971 63.200 -0.043 0.000 0.915 79 S HN 0.439 nan 8.310 nan 0.000 0.439 80 Q N -0.163 119.613 119.800 -0.041 0.000 2.156 80 Q HA -0.192 4.148 4.340 -0.000 0.000 0.211 80 Q C 0.993 176.812 176.000 -0.303 0.000 0.995 80 Q CA 1.675 57.379 55.803 -0.164 0.000 0.877 80 Q CB -0.342 28.284 28.738 -0.186 0.000 0.920 80 Q HN 0.764 nan 8.270 nan 0.000 0.416 81 H N -2.140 116.922 119.070 -0.013 0.000 2.567 81 H HA 0.329 4.885 4.556 -0.000 0.000 0.294 81 H C -0.034 175.288 175.328 -0.010 0.000 1.050 81 H CA 0.582 56.625 56.048 -0.008 0.000 1.168 81 H CB 0.503 30.261 29.762 -0.007 0.000 1.422 81 H HN 0.144 nan 8.280 nan 0.000 0.562 82 A N -0.026 122.811 122.820 0.028 0.000 2.843 82 A HA 0.429 4.749 4.320 -0.000 0.000 0.248 82 A C 1.479 179.067 177.584 0.007 0.000 0.904 82 A CA -0.033 52.019 52.037 0.024 0.000 1.091 82 A CB -0.258 18.758 19.000 0.027 0.000 1.208 82 A HN 0.307 nan 8.150 nan 0.000 0.476 83 G N 0.777 109.573 108.800 -0.006 0.000 2.352 83 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.295 83 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.295 83 G C 0.779 175.672 174.900 -0.013 0.000 0.991 83 G CA 1.030 46.124 45.100 -0.010 0.000 0.796 83 G HN 2.038 nan 8.290 nan 0.000 0.511 84 S N -3.781 111.907 115.700 -0.021 0.000 3.587 84 S HA -0.082 4.388 4.470 -0.000 0.000 0.337 84 S C 1.279 175.878 174.600 -0.003 0.000 1.119 84 S CA 1.224 59.413 58.200 -0.019 0.000 0.976 84 S CB -2.151 61.034 63.200 -0.025 0.000 0.922 84 S HN 2.345 nan 8.310 nan 0.000 0.503 85 A N 1.184 124.008 122.820 0.008 0.000 2.433 85 A HA 0.512 4.832 4.320 -0.000 0.000 0.250 85 A C 0.762 178.359 177.584 0.020 0.000 1.113 85 A CA 0.124 52.176 52.037 0.025 0.000 0.794 85 A CB 0.210 19.231 19.000 0.035 0.000 1.067 85 A HN 0.631 nan 8.150 nan 0.000 0.510 86 R N -0.090 120.447 120.500 0.062 0.000 2.393 86 R HA 0.452 4.792 4.340 -0.000 0.000 0.315 86 R C -1.328 175.024 176.300 0.088 0.000 0.952 86 R CA -0.544 55.581 56.100 0.041 0.000 0.842 86 R CB 1.319 31.730 30.300 0.186 0.000 1.163 86 R HN 0.476 nan 8.270 nan 0.000 0.450 87 I N 4.784 125.296 120.570 -0.096 0.000 2.328 87 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 87 I C -0.525 175.474 176.117 -0.198 0.000 1.012 87 I CA -0.759 60.524 61.300 -0.028 0.000 1.195 87 I CB 0.404 38.379 38.000 -0.040 0.000 1.350 87 I HN 0.440 nan 8.210 nan 0.000 0.464 88 F N 6.193 126.130 119.950 -0.022 0.000 2.404 88 F HA 0.477 5.004 4.527 0.000 0.000 0.339 88 F C 0.334 176.148 175.800 0.023 0.000 1.105 88 F CA -0.689 57.302 58.000 -0.014 0.000 1.087 88 F CB 1.215 40.209 39.000 -0.010 0.000 1.143 88 F HN 0.147 nan 8.300 nan 0.000 0.491 89 L N 3.646 124.981 121.223 0.186 0.000 2.294 89 L HA 0.364 4.704 4.340 -0.000 0.000 0.283 89 L C -0.249 176.715 176.870 0.158 0.000 1.015 89 L CA -1.095 53.834 54.840 0.148 0.000 0.831 89 L CB 1.570 43.721 42.059 0.154 0.000 1.217 89 L HN 0.460 nan 8.230 nan 0.000 0.420 90 K N 4.186 124.661 120.400 0.124 0.000 2.338 90 K HA 0.120 4.440 4.320 -0.000 0.000 0.290 90 K C 0.178 176.820 176.600 0.071 0.000 1.069 90 K CA -0.082 56.269 56.287 0.106 0.000 0.941 90 K CB 0.349 32.907 32.500 0.096 0.000 1.023 90 K HN 0.293 nan 8.250 nan 0.000 0.477 91 R N 4.253 124.791 120.500 0.064 0.000 4.680 91 R HA 0.023 4.363 4.340 -0.000 0.000 0.222 91 R C -0.169 176.129 176.300 -0.004 0.000 1.803 91 R CA -0.125 55.990 56.100 0.026 0.000 1.560 91 R CB 0.092 30.405 30.300 0.022 0.000 1.412 91 R HN 0.665 nan 8.270 nan 0.000 0.815 92 E N 1.219 121.418 120.200 -0.003 0.000 2.455 92 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 92 E C 1.023 177.610 176.600 -0.023 0.000 1.045 92 E CA 0.931 57.316 56.400 -0.025 0.000 0.872 92 E CB 0.130 29.828 29.700 -0.004 0.000 0.792 92 E HN 0.531 nan 8.360 nan 0.000 0.542 93 D N -0.028 120.365 120.400 -0.012 0.000 2.277 93 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 93 D C 1.855 178.156 176.300 0.003 0.000 0.962 93 D CA 0.242 54.239 54.000 -0.005 0.000 0.865 93 D CB -0.448 40.342 40.800 -0.017 0.000 0.939 93 D HN 0.254 nan 8.370 nan 0.000 0.510 94 L N 0.169 121.385 121.223 -0.012 0.000 2.465 94 L HA -0.004 4.336 4.340 -0.000 0.000 0.224 94 L C 0.292 177.158 176.870 -0.006 0.000 1.145 94 L CA 0.083 54.928 54.840 0.008 0.000 0.834 94 L CB -0.511 41.532 42.059 -0.026 0.000 0.944 94 L HN -0.140 nan 8.230 nan 0.000 0.451 95 N N 0.948 119.610 118.700 -0.063 0.000 2.416 95 N HA -0.007 4.733 4.740 -0.000 0.000 0.271 95 N C -0.236 175.325 175.510 0.085 0.000 1.245 95 N CA 0.134 53.107 53.050 -0.128 0.000 0.940 95 N CB 0.157 38.508 38.487 -0.226 0.000 1.175 95 N HN 0.094 nan 8.380 nan 0.000 0.483 96 H N 0.130 119.179 119.070 -0.036 0.000 3.187 96 H HA -0.041 4.515 4.556 -0.000 0.000 0.286 96 H C 1.077 176.420 175.328 0.025 0.000 0.944 96 H CA -0.057 55.986 56.048 -0.007 0.000 1.429 96 H CB -0.788 28.966 29.762 -0.014 0.000 1.483 96 H HN 0.371 nan 8.280 nan 0.000 0.555 97 T N 0.171 114.826 114.554 0.168 0.000 2.930 97 T HA 0.382 4.732 4.350 -0.000 0.000 0.306 97 T C 1.395 176.192 174.700 0.162 0.000 1.045 97 T CA 0.284 62.502 62.100 0.196 0.000 1.134 97 T CB 1.184 70.159 68.868 0.179 0.000 0.961 97 T HN 0.805 nan 8.240 nan 0.000 0.545 98 G N 2.427 111.330 108.800 0.172 0.000 3.047 98 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.203 98 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.203 98 G C 1.416 176.384 174.900 0.113 0.000 1.444 98 G CA 0.378 45.550 45.100 0.121 0.000 1.020 98 G HN 0.946 nan 8.290 nan 0.000 0.563 99 S N 0.134 115.899 115.700 0.108 0.000 2.469 99 S HA -0.022 4.448 4.470 -0.000 0.000 0.238 99 S C 1.552 176.224 174.600 0.120 0.000 0.998 99 S CA 1.623 59.869 58.200 0.077 0.000 0.957 99 S CB -0.336 62.871 63.200 0.011 0.000 0.764 99 S HN 0.680 nan 8.310 nan 0.000 0.514 100 H N 1.048 120.154 119.070 0.060 0.000 2.333 100 H HA 0.033 4.589 4.556 0.000 0.000 0.302 100 H C 2.014 177.395 175.328 0.089 0.000 1.075 100 H CA 1.047 57.136 56.048 0.069 0.000 1.348 100 H CB 0.157 29.963 29.762 0.073 0.000 1.393 100 H HN 0.252 nan 8.280 nan 0.000 0.509 101 K N 0.326 120.859 120.400 0.221 0.000 2.063 101 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 101 K C 2.018 178.705 176.600 0.145 0.000 1.048 101 K CA 1.697 58.076 56.287 0.153 0.000 0.928 101 K CB -0.031 32.551 32.500 0.137 0.000 0.713 101 K HN 0.333 nan 8.250 nan 0.000 0.442 102 I N 1.455 122.105 120.570 0.134 0.000 2.226 102 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 102 I C 1.821 178.005 176.117 0.111 0.000 1.100 102 I CA 0.971 62.341 61.300 0.117 0.000 1.374 102 I CB -0.465 37.626 38.000 0.152 0.000 1.057 102 I HN 0.163 nan 8.210 nan 0.000 0.413 103 N N 1.107 119.890 118.700 0.140 0.000 2.120 103 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 103 N C 1.715 177.283 175.510 0.097 0.000 1.024 103 N CA 1.323 54.440 53.050 0.111 0.000 0.852 103 N CB -0.757 37.807 38.487 0.128 0.000 1.003 103 N HN 0.434 nan 8.380 nan 0.000 0.424 104 N N 1.210 120.015 118.700 0.174 0.000 2.166 104 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 104 N C 1.424 177.051 175.510 0.196 0.000 1.019 104 N CA 0.789 53.975 53.050 0.227 0.000 0.856 104 N CB 0.035 38.659 38.487 0.229 0.000 0.993 104 N HN -0.002 nan 8.380 nan 0.000 0.426 105 V N 1.014 121.006 119.914 0.130 0.000 2.951 105 V HA -0.074 4.046 4.120 -0.000 0.000 0.255 105 V C 2.267 178.358 176.094 -0.004 0.000 1.088 105 V CA 0.407 62.764 62.300 0.095 0.000 1.109 105 V CB -0.219 31.635 31.823 0.051 0.000 0.724 105 V HN 0.187 nan 8.190 nan 0.000 0.471 106 L N 1.102 122.292 121.223 -0.055 0.000 2.131 106 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 106 L C 2.385 179.124 176.870 -0.219 0.000 1.092 106 L CA 2.152 56.902 54.840 -0.149 0.000 0.759 106 L CB -1.124 40.828 42.059 -0.179 0.000 0.903 106 L HN 0.336 nan 8.230 nan 0.000 0.435 107 G N -1.981 106.647 108.800 -0.287 0.000 2.403 107 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 107 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 107 G C 1.423 176.281 174.900 -0.071 0.000 1.154 107 G CA 0.320 45.114 45.100 -0.510 0.000 0.784 107 G HN 0.458 nan 8.290 nan 0.000 0.538 108 Q N 0.315 120.171 119.800 0.093 0.000 2.083 108 Q HA 0.081 4.421 4.340 -0.000 0.000 0.198 108 Q C 2.980 178.783 176.000 -0.328 0.000 0.969 108 Q CA 1.009 56.824 55.803 0.019 0.000 0.838 108 Q CB -0.261 28.582 28.738 0.176 0.000 0.900 108 Q HN 0.435 nan 8.270 nan 0.000 0.436 109 A N 1.222 123.907 122.820 -0.224 0.000 1.978 109 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 109 A C 2.049 179.496 177.584 -0.228 0.000 1.170 109 A CA 1.201 53.088 52.037 -0.250 0.000 0.636 109 A CB -0.459 18.435 19.000 -0.176 0.000 0.810 109 A HN 0.329 nan 8.150 nan 0.000 0.448 110 L N -0.719 120.392 121.223 -0.186 0.000 2.095 110 L HA 0.019 4.359 4.340 -0.000 0.000 0.204 110 L C 2.120 178.976 176.870 -0.022 0.000 1.080 110 L CA 1.434 56.179 54.840 -0.159 0.000 0.759 110 L CB -0.487 41.397 42.059 -0.292 0.000 0.914 110 L HN 0.412 nan 8.230 nan 0.000 0.439 111 L N -0.147 121.119 121.223 0.072 0.000 1.989 111 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 111 L C 2.503 179.292 176.870 -0.135 0.000 1.071 111 L CA 2.028 56.934 54.840 0.110 0.000 0.749 111 L CB -0.925 41.205 42.059 0.119 0.000 0.890 111 L HN 0.404 nan 8.230 nan 0.000 0.431 112 A N 0.030 122.542 122.820 -0.513 0.000 1.958 112 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 112 A C 2.404 179.918 177.584 -0.118 0.000 1.178 112 A CA 2.243 54.032 52.037 -0.414 0.000 0.642 112 A CB -0.686 17.975 19.000 -0.565 0.000 0.816 112 A HN 0.543 nan 8.150 nan 0.000 0.453 113 R N -1.057 119.379 120.500 -0.106 0.000 2.073 113 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 113 R C 2.235 178.533 176.300 -0.004 0.000 1.120 113 R CA 1.131 57.202 56.100 -0.049 0.000 0.967 113 R CB -0.138 30.123 30.300 -0.066 0.000 0.862 113 R HN 0.477 nan 8.270 nan 0.000 0.436 114 R N -0.376 120.137 120.500 0.023 0.000 2.316 114 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 114 R C 1.685 178.023 176.300 0.064 0.000 1.029 114 R CA 0.804 56.939 56.100 0.060 0.000 1.018 114 R CB 0.079 30.452 30.300 0.122 0.000 0.888 114 R HN 0.243 nan 8.270 nan 0.000 0.471 115 M N -0.985 118.654 119.600 0.065 0.000 2.595 115 M HA 0.142 4.622 4.480 -0.000 0.000 0.248 115 M C 1.007 177.352 176.300 0.075 0.000 1.119 115 M CA 0.675 56.027 55.300 0.086 0.000 1.079 115 M CB 0.718 33.398 32.600 0.135 0.000 1.472 115 M HN 0.367 nan 8.290 nan 0.000 0.501 116 G N 0.972 109.806 108.800 0.056 0.000 2.153 116 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 116 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 116 G C -0.203 174.735 174.900 0.064 0.000 0.994 116 G CA -0.036 45.094 45.100 0.050 0.000 0.698 116 G HN 0.272 nan 8.290 nan 0.000 0.521 117 K N 0.611 121.061 120.400 0.084 0.000 2.270 117 K HA 0.537 4.857 4.320 -0.000 0.000 0.276 117 K C 1.531 178.171 176.600 0.066 0.000 1.023 117 K CA 0.318 56.669 56.287 0.107 0.000 0.955 117 K CB 1.006 33.615 32.500 0.182 0.000 0.975 117 K HN 0.410 nan 8.250 nan 0.000 0.471 118 T N -0.978 113.615 114.554 0.065 0.000 3.010 118 T HA 0.146 4.496 4.350 -0.000 0.000 0.257 118 T C 0.611 175.330 174.700 0.033 0.000 1.020 118 T CA -0.311 61.811 62.100 0.036 0.000 0.938 118 T CB 0.372 69.259 68.868 0.031 0.000 1.049 118 T HN 0.529 nan 8.240 nan 0.000 0.522 119 R N 0.220 120.755 120.500 0.058 0.000 2.771 119 R HA 0.738 5.078 4.340 -0.000 0.000 0.274 119 R C -2.330 174.006 176.300 0.060 0.000 0.987 119 R CA -0.635 55.490 56.100 0.042 0.000 0.908 119 R CB 2.273 32.602 30.300 0.048 0.000 1.213 119 R HN 0.053 nan 8.270 nan 0.000 0.468 120 V N 4.692 124.618 119.914 0.021 0.000 2.841 120 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 120 V C -0.326 175.740 176.094 -0.047 0.000 1.090 120 V CA -0.684 61.621 62.300 0.010 0.000 0.930 120 V CB 2.062 33.867 31.823 -0.030 0.000 1.014 120 V HN 0.756 nan 8.190 nan 0.000 0.425 121 I N 1.425 121.941 120.570 -0.088 0.000 2.969 121 I HA 1.074 5.244 4.170 -0.000 0.000 0.307 121 I C -0.450 175.489 176.117 -0.297 0.000 1.149 121 I CA -0.792 60.452 61.300 -0.095 0.000 1.008 121 I CB 2.281 40.334 38.000 0.088 0.000 1.232 121 I HN 0.766 nan 8.210 nan 0.000 0.435 122 A N 2.435 125.104 122.820 -0.252 0.000 2.493 122 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 122 A C -1.642 175.859 177.584 -0.138 0.000 1.152 122 A CA -0.491 51.262 52.037 -0.473 0.000 0.643 122 A CB 1.607 20.339 19.000 -0.446 0.000 1.316 122 A HN 0.930 nan 8.150 nan 0.000 0.469 123 E N 0.072 120.218 120.200 -0.091 0.000 2.359 123 E HA 0.796 5.146 4.350 -0.000 0.000 0.266 123 E C -1.185 175.458 176.600 0.072 0.000 0.920 123 E CA -0.419 55.999 56.400 0.030 0.000 0.788 123 E CB 2.139 31.833 29.700 -0.010 0.000 1.279 123 E HN 0.870 nan 8.360 nan 0.000 0.438 124 T N -0.451 114.135 114.554 0.053 0.000 2.840 124 T HA 0.545 4.895 4.350 -0.000 0.000 0.317 124 T C 0.091 174.809 174.700 0.029 0.000 1.401 124 T CA 0.092 62.227 62.100 0.058 0.000 1.028 124 T CB 1.230 70.141 68.868 0.073 0.000 1.317 124 T HN 0.551 nan 8.240 nan 0.000 0.495 125 G N 1.131 109.946 108.800 0.024 0.000 2.558 125 G HA2 0.410 4.370 3.960 -0.000 0.000 0.218 125 G HA3 0.410 4.370 3.960 -0.000 0.000 0.218 125 G C 1.699 176.609 174.900 0.016 0.000 1.567 125 G CA 0.689 45.799 45.100 0.016 0.000 0.950 125 G HN 1.023 nan 8.290 nan 0.000 0.517 126 A N -0.647 122.184 122.820 0.017 0.000 2.070 126 A HA 0.356 4.676 4.320 -0.000 0.000 0.220 126 A C 1.974 179.567 177.584 0.016 0.000 1.159 126 A CA 1.959 54.006 52.037 0.015 0.000 0.656 126 A CB -0.740 18.270 19.000 0.016 0.000 0.800 126 A HN 2.084 nan 8.150 nan 0.000 0.453 127 G N -2.004 106.811 108.800 0.024 0.000 2.141 127 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.195 127 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.195 127 G C 0.499 175.412 174.900 0.021 0.000 1.012 127 G CA 0.682 45.793 45.100 0.019 0.000 0.696 127 G HN 0.411 nan 8.290 nan 0.000 0.508 128 Q N -0.806 119.020 119.800 0.043 0.000 2.079 128 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 128 Q C 2.063 178.104 176.000 0.070 0.000 0.974 128 Q CA 2.133 57.966 55.803 0.050 0.000 0.840 128 Q CB -0.252 28.520 28.738 0.057 0.000 0.898 128 Q HN 0.811 nan 8.270 nan 0.000 0.430 129 H N -1.060 118.002 119.070 -0.013 0.000 2.421 129 H HA -0.029 4.527 4.556 -0.000 0.000 0.298 129 H C 1.708 177.005 175.328 -0.051 0.000 1.087 129 H CA 1.866 57.898 56.048 -0.026 0.000 1.330 129 H CB -0.308 29.431 29.762 -0.038 0.000 1.388 129 H HN 0.294 nan 8.280 nan 0.000 0.526 130 G N -0.416 108.311 108.800 -0.121 0.000 2.408 130 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 130 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 130 G C 1.838 176.651 174.900 -0.146 0.000 1.156 130 G CA 0.718 45.707 45.100 -0.186 0.000 0.793 130 G HN 0.363 nan 8.290 nan 0.000 0.535 131 V N 1.708 121.574 119.914 -0.080 0.000 2.233 131 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 131 V C 3.360 179.413 176.094 -0.068 0.000 1.050 131 V CA 2.248 64.513 62.300 -0.059 0.000 1.010 131 V CB -0.929 30.878 31.823 -0.026 0.000 0.637 131 V HN 0.456 nan 8.190 nan 0.000 0.444 132 A N -0.527 122.254 122.820 -0.065 0.000 1.883 132 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 132 A C 2.386 179.903 177.584 -0.112 0.000 1.186 132 A CA 2.757 54.764 52.037 -0.051 0.000 0.624 132 A CB -1.162 17.832 19.000 -0.010 0.000 0.822 132 A HN 0.526 nan 8.150 nan 0.000 0.444 133 T N 0.372 114.780 114.554 -0.243 0.000 2.684 133 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 133 T C 2.216 176.813 174.700 -0.171 0.000 1.036 133 T CA 1.844 63.777 62.100 -0.278 0.000 1.148 133 T CB -0.554 68.017 68.868 -0.495 0.000 0.863 133 T HN 0.641 nan 8.240 nan 0.000 0.436 134 A N 1.260 123.991 122.820 -0.148 0.000 1.940 134 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 134 A C 2.550 180.095 177.584 -0.064 0.000 1.176 134 A CA 2.189 54.165 52.037 -0.101 0.000 0.631 134 A CB -1.273 17.675 19.000 -0.086 0.000 0.814 134 A HN 0.503 nan 8.150 nan 0.000 0.446 135 T N 0.375 114.904 114.554 -0.042 0.000 2.643 135 T HA -0.031 4.319 4.350 -0.000 0.000 0.264 135 T C 2.240 176.939 174.700 -0.001 0.000 1.045 135 T CA 1.774 63.881 62.100 0.012 0.000 1.155 135 T CB -0.578 68.325 68.868 0.057 0.000 0.863 135 T HN 0.608 nan 8.240 nan 0.000 0.420 136 A N 0.209 123.007 122.820 -0.036 0.000 2.070 136 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 136 A C 2.629 180.149 177.584 -0.108 0.000 1.159 136 A CA 1.271 53.255 52.037 -0.089 0.000 0.656 136 A CB -1.233 17.704 19.000 -0.105 0.000 0.800 136 A HN 0.641 nan 8.150 nan 0.000 0.453 137 C N -1.424 117.820 119.300 -0.093 0.000 2.486 137 C HA 0.175 4.635 4.460 -0.000 0.000 0.279 137 C C 3.285 178.232 174.990 -0.071 0.000 1.302 137 C CA 0.480 59.445 59.018 -0.088 0.000 1.720 137 C CB -1.174 26.515 27.740 -0.086 0.000 2.030 137 C HN 0.726 nan 8.230 nan 0.000 0.490 138 A N 0.599 123.387 122.820 -0.054 0.000 1.873 138 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 138 A C 2.040 179.596 177.584 -0.047 0.000 1.193 138 A CA 2.013 54.028 52.037 -0.037 0.000 0.629 138 A CB -0.880 18.111 19.000 -0.016 0.000 0.826 138 A HN 0.495 nan 8.150 nan 0.000 0.447 139 L N -0.750 120.436 121.223 -0.061 0.000 2.079 139 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 139 L C 2.028 178.823 176.870 -0.124 0.000 1.081 139 L CA 1.749 56.524 54.840 -0.109 0.000 0.752 139 L CB -0.279 41.638 42.059 -0.237 0.000 0.896 139 L HN 0.406 nan 8.230 nan 0.000 0.433 140 L N -0.882 120.268 121.223 -0.121 0.000 2.592 140 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 140 L C 1.188 178.007 176.870 -0.085 0.000 1.127 140 L CA 0.480 55.248 54.840 -0.119 0.000 0.884 140 L CB -0.329 41.649 42.059 -0.136 0.000 1.065 140 L HN 0.535 nan 8.230 nan 0.000 0.457 141 G N 1.065 109.824 108.800 -0.069 0.000 2.212 141 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.255 141 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.255 141 G C -0.258 174.614 174.900 -0.047 0.000 1.062 141 G CA -0.084 44.985 45.100 -0.052 0.000 0.815 141 G HN 0.241 nan 8.290 nan 0.000 0.497 142 L N 0.231 121.423 121.223 -0.052 0.000 2.346 142 L HA 0.511 4.851 4.340 -0.000 0.000 0.276 142 L C -0.029 176.818 176.870 -0.039 0.000 1.006 142 L CA -1.351 53.464 54.840 -0.043 0.000 0.817 142 L CB 1.424 43.453 42.059 -0.050 0.000 1.272 142 L HN -0.019 nan 8.230 nan 0.000 0.421 143 D N 0.895 121.279 120.400 -0.026 0.000 2.399 143 D HA 0.112 4.752 4.640 -0.000 0.000 0.241 143 D C -0.553 175.722 176.300 -0.041 0.000 1.133 143 D CA 0.073 54.054 54.000 -0.030 0.000 0.890 143 D CB 1.855 42.644 40.800 -0.018 0.000 1.201 143 D HN 0.429 nan 8.370 nan 0.000 0.432 144 C N 2.089 121.354 119.300 -0.059 0.000 2.482 144 C HA 0.602 5.062 4.460 -0.000 0.000 0.317 144 C C -0.992 173.936 174.990 -0.103 0.000 1.197 144 C CA -0.254 58.714 59.018 -0.082 0.000 1.432 144 C CB 0.479 28.162 27.740 -0.095 0.000 2.062 144 C HN 0.372 nan 8.230 nan 0.000 0.471 145 V N 6.925 126.763 119.914 -0.127 0.000 2.638 145 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 145 V C -0.520 175.421 176.094 -0.255 0.000 1.052 145 V CA -0.358 61.819 62.300 -0.206 0.000 0.885 145 V CB 1.808 33.487 31.823 -0.240 0.000 0.999 145 V HN 0.811 nan 8.190 nan 0.000 0.424 146 I N 3.875 124.266 120.570 -0.299 0.000 2.433 146 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 146 I C -1.115 174.803 176.117 -0.333 0.000 1.001 146 I CA -0.486 60.664 61.300 -0.250 0.000 1.119 146 I CB 1.821 39.719 38.000 -0.170 0.000 1.289 146 I HN 0.523 nan 8.210 nan 0.000 0.438 147 Y N 6.833 127.093 120.300 -0.066 0.000 2.327 147 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 147 Y C 0.194 176.068 175.900 -0.042 0.000 1.035 147 Y CA -0.181 57.891 58.100 -0.046 0.000 1.165 147 Y CB 1.246 39.680 38.460 -0.044 0.000 1.181 147 Y HN 0.414 nan 8.280 nan 0.000 0.494 148 M N 1.652 121.307 119.600 0.093 0.000 2.446 148 M HA 0.548 5.028 4.480 -0.000 0.000 0.294 148 M C -0.070 176.264 176.300 0.057 0.000 1.158 148 M CA -0.760 54.571 55.300 0.052 0.000 0.899 148 M CB 1.747 34.355 32.600 0.013 0.000 1.687 148 M HN 0.807 nan 8.290 nan 0.000 0.455 149 G N 1.740 110.564 108.800 0.040 0.000 2.202 149 G HA2 0.240 4.200 3.960 -0.000 0.000 0.251 149 G HA3 0.240 4.200 3.960 -0.000 0.000 0.251 149 G C 0.899 175.814 174.900 0.025 0.000 1.219 149 G CA 0.320 45.439 45.100 0.032 0.000 0.943 149 G HN 1.113 nan 8.290 nan 0.000 0.465 150 G N 2.891 111.707 108.800 0.027 0.000 2.728 150 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.224 150 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.224 150 G C 1.546 176.454 174.900 0.014 0.000 1.139 150 G CA 1.396 46.508 45.100 0.020 0.000 0.761 150 G HN 0.551 nan 8.290 nan 0.000 0.621 151 I N 1.574 122.153 120.570 0.014 0.000 2.353 151 I HA -0.011 4.159 4.170 -0.000 0.000 0.248 151 I C 1.961 178.083 176.117 0.009 0.000 1.119 151 I CA 1.132 62.438 61.300 0.011 0.000 1.417 151 I CB -1.139 36.868 38.000 0.011 0.000 1.078 151 I HN 0.138 nan 8.210 nan 0.000 0.421 152 D N 0.100 120.506 120.400 0.011 0.000 2.249 152 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 152 D C 2.092 178.396 176.300 0.006 0.000 0.962 152 D CA 0.740 54.745 54.000 0.009 0.000 0.860 152 D CB -0.513 40.293 40.800 0.010 0.000 0.955 152 D HN 0.137 nan 8.370 nan 0.000 0.505 153 T N 0.428 114.986 114.554 0.006 0.000 2.685 153 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 153 T C 1.974 176.674 174.700 0.000 0.000 1.034 153 T CA 1.806 63.907 62.100 0.001 0.000 1.149 153 T CB -0.275 68.595 68.868 0.003 0.000 0.860 153 T HN 0.297 nan 8.240 nan 0.000 0.449 154 A N 1.773 124.595 122.820 0.003 0.000 1.903 154 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 154 A C 2.082 179.667 177.584 0.002 0.000 1.185 154 A CA 1.041 53.079 52.037 0.002 0.000 0.628 154 A CB -0.280 18.722 19.000 0.004 0.000 0.830 154 A HN 0.648 nan 8.150 nan 0.000 0.446 155 R N -1.233 119.269 120.500 0.003 0.000 2.391 155 R HA 0.244 4.584 4.340 -0.000 0.000 0.249 155 R C -0.143 176.158 176.300 0.002 0.000 0.957 155 R CA 0.203 56.305 56.100 0.003 0.000 1.093 155 R CB 0.159 30.462 30.300 0.005 0.000 1.156 155 R HN 0.300 nan 8.270 nan 0.000 0.526 156 Q N -0.051 119.749 119.800 0.001 0.000 2.027 156 Q HA 0.180 4.519 4.340 -0.000 0.000 0.230 156 Q C -0.566 175.432 176.000 -0.003 0.000 0.830 156 Q CA 0.176 55.979 55.803 0.000 0.000 0.979 156 Q CB 1.825 30.564 28.738 0.003 0.000 1.289 156 Q HN 0.411 nan 8.270 nan 0.000 0.394 157 A N 0.650 123.467 122.820 -0.005 0.000 2.574 157 A HA 0.288 4.607 4.320 -0.000 0.000 0.283 157 A C 1.407 178.985 177.584 -0.010 0.000 1.270 157 A CA -0.097 51.935 52.037 -0.008 0.000 0.945 157 A CB -0.098 18.898 19.000 -0.007 0.000 1.127 157 A HN 0.344 nan 8.150 nan 0.000 0.522 158 L N -3.933 117.285 121.223 -0.010 0.000 2.286 158 L HA 0.165 4.505 4.340 -0.000 0.000 0.203 158 L C 1.681 178.543 176.870 -0.015 0.000 1.068 158 L CA 0.397 55.230 54.840 -0.012 0.000 0.811 158 L CB -1.076 40.977 42.059 -0.011 0.000 0.989 158 L HN 0.050 nan 8.230 nan 0.000 0.467 159 N N 1.827 120.519 118.700 -0.013 0.000 2.112 159 N HA -0.239 4.501 4.740 -0.000 0.000 0.200 159 N C 1.894 177.390 175.510 -0.022 0.000 1.011 159 N CA 2.002 55.043 53.050 -0.015 0.000 0.891 159 N CB -1.065 37.416 38.487 -0.009 0.000 1.060 159 N HN 0.210 nan 8.380 nan 0.000 0.478 160 V N 0.524 120.425 119.914 -0.021 0.000 2.568 160 V HA -0.181 3.939 4.120 -0.000 0.000 0.253 160 V C 2.087 178.164 176.094 -0.029 0.000 1.072 160 V CA 1.777 64.060 62.300 -0.027 0.000 1.084 160 V CB -0.716 31.093 31.823 -0.023 0.000 0.676 160 V HN 0.441 nan 8.190 nan 0.000 0.469 161 A N -0.946 121.860 122.820 -0.024 0.000 1.901 161 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 161 A C 2.267 179.836 177.584 -0.025 0.000 1.208 161 A CA 0.680 52.703 52.037 -0.023 0.000 0.644 161 A CB -0.387 18.602 19.000 -0.018 0.000 0.863 161 A HN 0.374 nan 8.150 nan 0.000 0.454 162 R N -0.998 119.488 120.500 -0.023 0.000 2.206 162 R HA -0.302 4.038 4.340 -0.000 0.000 0.240 162 R C 2.224 178.506 176.300 -0.031 0.000 1.117 162 R CA 2.472 58.558 56.100 -0.024 0.000 0.915 162 R CB -0.634 29.653 30.300 -0.022 0.000 0.888 162 R HN 0.546 nan 8.270 nan 0.000 0.432 163 M N -0.599 118.979 119.600 -0.038 0.000 2.124 163 M HA -0.300 4.180 4.480 -0.000 0.000 0.253 163 M C 2.374 178.646 176.300 -0.048 0.000 1.077 163 M CA 2.004 57.274 55.300 -0.050 0.000 1.085 163 M CB -0.180 32.384 32.600 -0.060 0.000 1.320 163 M HN 0.132 nan 8.290 nan 0.000 0.404 164 R N -0.426 120.049 120.500 -0.042 0.000 2.075 164 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 164 R C 2.033 178.313 176.300 -0.033 0.000 1.114 164 R CA 0.984 57.060 56.100 -0.040 0.000 0.972 164 R CB -0.334 29.944 30.300 -0.036 0.000 0.869 164 R HN 0.337 nan 8.270 nan 0.000 0.437 165 L N 0.586 121.792 121.223 -0.028 0.000 2.103 165 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 165 L C 1.911 178.767 176.870 -0.024 0.000 1.080 165 L CA 1.374 56.200 54.840 -0.023 0.000 0.764 165 L CB -0.342 41.705 42.059 -0.021 0.000 0.890 165 L HN 0.270 nan 8.230 nan 0.000 0.435 166 L N -0.714 120.492 121.223 -0.028 0.000 2.552 166 L HA 0.061 4.401 4.340 -0.000 0.000 0.227 166 L C 1.243 178.094 176.870 -0.033 0.000 1.146 166 L CA 0.547 55.371 54.840 -0.027 0.000 0.858 166 L CB -0.322 41.719 42.059 -0.030 0.000 0.969 166 L HN 0.478 nan 8.230 nan 0.000 0.451 167 G N 0.271 109.049 108.800 -0.036 0.000 2.204 167 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.244 167 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.244 167 G C 0.031 174.901 174.900 -0.050 0.000 1.062 167 G CA 0.007 45.084 45.100 -0.038 0.000 0.798 167 G HN 0.483 nan 8.290 nan 0.000 0.496 168 A N -0.428 122.356 122.820 -0.060 0.000 2.340 168 A HA 0.822 5.142 4.320 -0.000 0.000 0.331 168 A C 0.269 177.803 177.584 -0.083 0.000 1.140 168 A CA 0.087 52.078 52.037 -0.076 0.000 0.801 168 A CB 1.040 19.985 19.000 -0.093 0.000 1.234 168 A HN 0.894 nan 8.150 nan 0.000 0.469 169 E N 1.504 121.647 120.200 -0.094 0.000 2.366 169 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 169 E C -1.063 175.448 176.600 -0.148 0.000 1.015 169 E CA -0.235 56.101 56.400 -0.107 0.000 0.906 169 E CB 0.537 30.174 29.700 -0.107 0.000 0.979 169 E HN 0.338 nan 8.360 nan 0.000 0.443 170 V N 5.746 125.584 119.914 -0.126 0.000 2.364 170 V HA 0.123 4.243 4.120 -0.000 0.000 0.272 170 V C -0.084 175.917 176.094 -0.154 0.000 1.036 170 V CA -0.768 61.446 62.300 -0.144 0.000 0.880 170 V CB 1.315 33.082 31.823 -0.094 0.000 0.991 170 V HN 0.520 nan 8.190 nan 0.000 0.460 171 V N 5.219 124.985 119.914 -0.247 0.000 2.304 171 V HA 0.425 4.545 4.120 -0.000 0.000 0.262 171 V C 0.860 176.925 176.094 -0.048 0.000 1.061 171 V CA -0.454 61.743 62.300 -0.173 0.000 0.872 171 V CB 0.966 32.635 31.823 -0.257 0.000 1.077 171 V HN 0.945 nan 8.190 nan 0.000 0.480 172 A N 5.449 128.260 122.820 -0.016 0.000 2.438 172 A HA 0.487 4.807 4.320 -0.000 0.000 0.280 172 A C -0.067 177.544 177.584 0.045 0.000 1.160 172 A CA -0.053 51.992 52.037 0.014 0.000 0.821 172 A CB 0.212 19.212 19.000 0.001 0.000 1.101 172 A HN 0.588 nan 8.150 nan 0.000 0.515 173 V N 3.662 123.616 119.914 0.067 0.000 2.406 173 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 173 V C 0.173 176.297 176.094 0.049 0.000 1.043 173 V CA 0.089 62.437 62.300 0.079 0.000 0.915 173 V CB 1.295 33.182 31.823 0.107 0.000 0.988 173 V HN 0.938 nan 8.190 nan 0.000 0.466 174 Q N 3.062 122.889 119.800 0.044 0.000 2.628 174 Q HA 0.399 4.739 4.340 -0.000 0.000 0.397 174 Q C -0.454 175.564 176.000 0.029 0.000 0.916 174 Q CA 0.141 55.963 55.803 0.032 0.000 1.071 174 Q CB 1.286 30.041 28.738 0.028 0.000 1.367 174 Q HN 0.757 nan 8.270 nan 0.000 0.404 175 T N -0.125 114.446 114.554 0.028 0.000 3.186 175 T HA 0.563 4.913 4.350 -0.000 0.000 0.320 175 T C 0.278 174.990 174.700 0.021 0.000 0.955 175 T CA 0.120 62.235 62.100 0.025 0.000 1.030 175 T CB 0.973 69.856 68.868 0.026 0.000 1.013 175 T HN 0.598 nan 8.240 nan 0.000 0.454 176 G N 3.354 112.165 108.800 0.019 0.000 2.622 176 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.307 176 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.307 176 G C 1.305 176.216 174.900 0.018 0.000 1.226 176 G CA 0.509 45.620 45.100 0.018 0.000 0.997 176 G HN 0.772 nan 8.290 nan 0.000 0.551 177 S N 1.489 117.199 115.700 0.018 0.000 2.571 177 S HA -0.018 4.452 4.470 -0.000 0.000 0.245 177 S C 1.073 175.683 174.600 0.017 0.000 0.976 177 S CA 1.666 59.876 58.200 0.017 0.000 0.954 177 S CB -0.423 62.787 63.200 0.018 0.000 0.756 177 S HN 0.749 nan 8.310 nan 0.000 0.535 178 K N 1.318 121.729 120.400 0.018 0.000 3.602 178 K HA -0.190 4.130 4.320 -0.000 0.000 0.274 178 K C 0.054 176.666 176.600 0.019 0.000 0.864 178 K CA 0.547 56.846 56.287 0.020 0.000 0.682 178 K CB -1.588 30.924 32.500 0.019 0.000 1.576 178 K HN 0.320 nan 8.250 nan 0.000 0.447 179 T N -0.863 113.701 114.554 0.018 0.000 2.671 179 T HA 0.283 4.633 4.350 -0.000 0.000 0.300 179 T C 0.500 175.207 174.700 0.011 0.000 1.238 179 T CA -0.569 61.540 62.100 0.015 0.000 1.020 179 T CB 1.062 69.938 68.868 0.013 0.000 1.503 179 T HN 0.152 nan 8.240 nan 0.000 0.497 180 L N 1.827 123.054 121.223 0.007 0.000 2.151 180 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 180 L C 2.180 179.042 176.870 -0.013 0.000 1.084 180 L CA 2.255 57.094 54.840 -0.003 0.000 0.764 180 L CB -0.669 41.385 42.059 -0.008 0.000 0.891 180 L HN 0.661 nan 8.230 nan 0.000 0.435 181 K N -0.570 119.829 120.400 -0.001 0.000 1.973 181 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 181 K C 1.661 178.260 176.600 -0.002 0.000 1.047 181 K CA 1.780 58.071 56.287 0.007 0.000 0.937 181 K CB -0.886 31.628 32.500 0.025 0.000 0.721 181 K HN 0.348 nan 8.250 nan 0.000 0.440 182 D N 1.784 122.185 120.400 0.003 0.000 2.158 182 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 182 D C 1.921 178.200 176.300 -0.035 0.000 0.995 182 D CA 1.549 55.546 54.000 -0.005 0.000 0.846 182 D CB -0.238 40.568 40.800 0.009 0.000 0.941 182 D HN 0.366 nan 8.370 nan 0.000 0.456 183 A N 0.417 123.223 122.820 -0.023 0.000 1.930 183 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 183 A C 2.189 179.707 177.584 -0.111 0.000 1.175 183 A CA 0.836 52.860 52.037 -0.022 0.000 0.627 183 A CB -0.721 18.292 19.000 0.022 0.000 0.815 183 A HN 0.212 nan 8.150 nan 0.000 0.443 184 I N 0.529 121.014 120.570 -0.140 0.000 2.454 184 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 184 I C 1.922 177.793 176.117 -0.411 0.000 1.156 184 I CA 1.070 62.174 61.300 -0.327 0.000 1.433 184 I CB -0.292 37.548 38.000 -0.267 0.000 1.082 184 I HN 0.391 nan 8.210 nan 0.000 0.432 185 N N 0.135 118.746 118.700 -0.148 0.000 2.376 185 N HA -0.094 4.646 4.740 -0.000 0.000 0.177 185 N C 1.588 177.041 175.510 -0.095 0.000 1.024 185 N CA 0.686 53.727 53.050 -0.014 0.000 0.893 185 N CB 0.016 38.532 38.487 0.048 0.000 0.980 185 N HN 0.346 nan 8.380 nan 0.000 0.439 186 E N 1.870 121.924 120.200 -0.243 0.000 2.047 186 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 186 E C 2.072 178.329 176.600 -0.572 0.000 0.987 186 E CA 0.641 56.797 56.400 -0.407 0.000 0.799 186 E CB -0.384 28.999 29.700 -0.528 0.000 0.752 186 E HN 0.273 nan 8.360 nan 0.000 0.449 187 A N 1.057 123.453 122.820 -0.707 0.000 1.892 187 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 187 A C 2.048 179.618 177.584 -0.024 0.000 1.188 187 A CA 1.521 53.290 52.037 -0.446 0.000 0.631 187 A CB -0.902 17.957 19.000 -0.235 0.000 0.822 187 A HN 0.162 nan 8.150 nan 0.000 0.447 188 F N -0.242 119.722 119.950 0.023 0.000 2.269 188 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 188 F C 2.472 178.328 175.800 0.094 0.000 1.082 188 F CA 1.369 59.434 58.000 0.108 0.000 1.360 188 F CB -0.568 38.459 39.000 0.045 0.000 1.041 188 F HN 0.148 nan 8.300 nan 0.000 0.512 189 R N -0.181 120.430 120.500 0.184 0.000 2.075 189 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 189 R C 2.098 178.477 176.300 0.132 0.000 1.114 189 R CA 1.066 57.235 56.100 0.115 0.000 0.972 189 R CB -0.618 29.716 30.300 0.056 0.000 0.869 189 R HN 0.080 nan 8.270 nan 0.000 0.437 190 D N 0.061 120.538 120.400 0.128 0.000 2.154 190 D HA -0.253 4.386 4.640 -0.000 0.000 0.190 190 D C 1.504 177.975 176.300 0.285 0.000 1.003 190 D CA 1.234 55.350 54.000 0.193 0.000 0.849 190 D CB -0.119 40.815 40.800 0.224 0.000 0.942 190 D HN 0.191 nan 8.370 nan 0.000 0.446 191 W N 1.221 122.588 121.300 0.111 0.000 2.333 191 W HA -0.163 4.497 4.660 0.000 0.000 0.316 191 W C 2.444 179.011 176.519 0.079 0.000 1.215 191 W CA 1.090 58.507 57.345 0.120 0.000 1.278 191 W CB -0.973 28.571 29.460 0.141 0.000 1.154 191 W HN -0.125 nan 8.180 nan 0.000 0.486 192 V N 1.213 121.202 119.914 0.124 0.000 2.343 192 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 192 V C 2.567 178.665 176.094 0.007 0.000 1.051 192 V CA 2.269 64.527 62.300 -0.070 0.000 1.036 192 V CB -1.527 30.258 31.823 -0.063 0.000 0.654 192 V HN 0.239 nan 8.190 nan 0.000 0.451 193 A N 0.687 123.551 122.820 0.074 0.000 1.873 193 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 193 A C 1.714 179.355 177.584 0.094 0.000 1.193 193 A CA 2.301 54.386 52.037 0.079 0.000 0.629 193 A CB -0.471 18.585 19.000 0.094 0.000 0.826 193 A HN 0.655 nan 8.150 nan 0.000 0.447 194 N N -0.798 117.991 118.700 0.149 0.000 2.234 194 N HA 0.339 5.079 4.740 -0.000 0.000 0.227 194 N C 1.298 176.912 175.510 0.173 0.000 1.151 194 N CA 0.711 53.851 53.050 0.150 0.000 0.865 194 N CB 0.156 38.739 38.487 0.161 0.000 1.066 194 N HN 0.429 nan 8.380 nan 0.000 0.515 195 A N 1.682 124.594 122.820 0.154 0.000 1.942 195 A HA -0.330 3.990 4.320 -0.000 0.000 0.227 195 A C 1.877 179.552 177.584 0.152 0.000 1.445 195 A CA 2.460 54.578 52.037 0.135 0.000 0.704 195 A CB -1.036 17.966 19.000 0.002 0.000 0.841 195 A HN 0.310 nan 8.150 nan 0.000 0.495 196 D N -0.834 119.630 120.400 0.106 0.000 2.271 196 D HA -0.146 4.494 4.640 -0.000 0.000 0.207 196 D C 1.500 177.869 176.300 0.114 0.000 0.983 196 D CA 1.636 55.693 54.000 0.096 0.000 0.878 196 D CB -0.070 40.772 40.800 0.070 0.000 0.920 196 D HN 0.879 nan 8.370 nan 0.000 0.479 197 N N -2.901 115.882 118.700 0.139 0.000 2.008 197 N HA -0.016 4.724 4.740 -0.000 0.000 0.228 197 N C -0.546 175.063 175.510 0.166 0.000 1.375 197 N CA -0.098 53.032 53.050 0.133 0.000 0.856 197 N CB 0.753 39.298 38.487 0.097 0.000 1.096 197 N HN -0.143 nan 8.380 nan 0.000 0.489 198 T N 1.414 116.099 114.554 0.218 0.000 2.744 198 T HA 0.233 4.583 4.350 -0.000 0.000 0.291 198 T C -1.161 173.740 174.700 0.334 0.000 0.957 198 T CA -0.297 61.948 62.100 0.242 0.000 1.002 198 T CB 1.211 70.231 68.868 0.253 0.000 0.919 198 T HN 0.144 nan 8.240 nan 0.000 0.468 199 Y N 3.310 123.678 120.300 0.114 0.000 2.335 199 Y HA 0.557 5.107 4.550 -0.000 0.000 0.323 199 Y C -0.715 175.076 175.900 -0.183 0.000 1.224 199 Y CA -1.045 57.089 58.100 0.058 0.000 1.241 199 Y CB 0.862 39.343 38.460 0.037 0.000 1.235 199 Y HN 0.678 nan 8.280 nan 0.000 0.492 200 Y N 4.727 124.393 120.300 -1.056 0.000 2.524 200 Y HA 0.574 5.124 4.550 0.000 0.000 0.344 200 Y C -1.356 173.878 175.900 -1.110 0.000 1.012 200 Y CA -1.670 55.797 58.100 -1.055 0.000 1.068 200 Y CB 1.495 38.934 38.460 -1.702 0.000 1.249 200 Y HN 0.912 nan 8.280 nan 0.000 0.468 201 C N 7.783 126.363 119.300 -1.200 0.000 2.535 201 C HA 0.828 5.288 4.460 -0.000 0.000 0.319 201 C C -1.483 172.932 174.990 -0.958 0.000 1.171 201 C CA -0.897 57.518 59.018 -1.005 0.000 1.394 201 C CB -1.092 26.459 27.740 -0.314 0.000 1.990 201 C HN 0.787 nan 8.230 nan 0.000 0.466 202 F N 3.534 123.524 119.950 0.066 0.000 2.594 202 F HA 0.947 5.474 4.527 -0.000 0.000 0.335 202 F C 0.931 176.621 175.800 -0.183 0.000 1.058 202 F CA -0.214 57.708 58.000 -0.131 0.000 0.981 202 F CB 1.673 40.646 39.000 -0.045 0.000 1.289 202 F HN 0.834 nan 8.300 nan 0.000 0.490 203 G N -0.942 107.664 108.800 -0.324 0.000 3.953 203 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.175 203 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.175 203 G C -0.034 174.756 174.900 -0.184 0.000 0.875 203 G CA -0.263 44.766 45.100 -0.119 0.000 0.908 203 G HN 0.688 nan 8.290 nan 0.000 0.367 204 T N 2.604 116.878 114.554 -0.466 0.000 2.367 204 T HA 0.153 4.503 4.350 -0.000 0.000 0.207 204 T C 1.759 176.407 174.700 -0.088 0.000 1.065 204 T CA 0.940 62.898 62.100 -0.236 0.000 1.252 204 T CB 0.407 69.108 68.868 -0.278 0.000 1.023 204 T HN 1.094 nan 8.240 nan 0.000 0.462 205 A N 3.415 126.242 122.820 0.012 0.000 2.186 205 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 205 A C 2.197 179.839 177.584 0.097 0.000 1.159 205 A CA 1.755 53.844 52.037 0.087 0.000 0.680 205 A CB -0.321 18.708 19.000 0.048 0.000 0.787 205 A HN 0.958 nan 8.150 nan 0.000 0.467 206 A N -0.879 121.956 122.820 0.025 0.000 2.011 206 A HA 0.533 4.853 4.320 -0.000 0.000 0.204 206 A C 1.691 179.238 177.584 -0.063 0.000 1.520 206 A CA 0.859 52.895 52.037 -0.001 0.000 0.819 206 A CB -1.191 17.794 19.000 -0.025 0.000 1.087 206 A HN 0.908 nan 8.150 nan 0.000 0.526 207 G N 0.625 109.363 108.800 -0.104 0.000 2.777 207 G HA2 0.309 4.269 3.960 -0.000 0.000 0.286 207 G HA3 0.309 4.269 3.960 -0.000 0.000 0.286 207 G C -2.476 172.307 174.900 -0.196 0.000 1.283 207 G CA -0.108 44.924 45.100 -0.113 0.000 1.060 207 G HN 0.325 nan 8.290 nan 0.000 0.641 208 P HA 0.251 nan 4.420 nan 0.000 0.275 208 P C -0.950 176.108 177.300 -0.404 0.000 1.227 208 P CA -0.032 63.013 63.100 -0.092 0.000 0.781 208 P CB 0.581 32.377 31.700 0.162 0.000 0.906 209 H N 2.353 121.282 119.070 -0.236 0.000 2.360 209 H HA 0.267 4.823 4.556 -0.000 0.000 0.233 209 H C -1.661 173.343 175.328 -0.540 0.000 1.473 209 H CA -1.244 54.546 56.048 -0.430 0.000 1.352 209 H CB -0.217 29.404 29.762 -0.236 0.000 1.493 209 H HN 0.373 nan 8.280 nan 0.000 0.533 210 P HA -0.044 nan 4.420 nan 0.000 0.229 210 P C -0.463 176.325 177.300 -0.854 0.000 1.160 210 P CA 0.811 63.399 63.100 -0.853 0.000 0.777 210 P CB 0.344 31.297 31.700 -1.244 0.000 0.814 211 F N 0.457 120.210 119.950 -0.329 0.000 2.366 211 F HA 0.322 4.849 4.527 -0.000 0.000 0.357 211 F C -1.561 174.138 175.800 -0.168 0.000 1.107 211 F CA -1.965 55.925 58.000 -0.183 0.000 1.208 211 F CB 1.364 40.288 39.000 -0.128 0.000 1.464 211 F HN -0.071 nan 8.300 nan 0.000 0.501 212 P HA 0.005 nan 4.420 nan 0.000 0.239 212 P C 1.449 178.742 177.300 -0.012 0.000 1.188 212 P CA 0.672 63.759 63.100 -0.022 0.000 0.794 212 P CB 0.238 31.918 31.700 -0.034 0.000 0.937 213 T N 0.271 114.847 114.554 0.037 0.000 2.699 213 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 213 T C 1.828 176.508 174.700 -0.034 0.000 1.036 213 T CA 1.616 63.749 62.100 0.054 0.000 1.147 213 T CB -0.649 68.307 68.868 0.146 0.000 0.862 213 T HN 0.070 nan 8.240 nan 0.000 0.446 214 M N 0.935 120.414 119.600 -0.201 0.000 2.065 214 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 214 M C 2.187 178.033 176.300 -0.757 0.000 1.069 214 M CA 1.568 56.452 55.300 -0.692 0.000 1.110 214 M CB -0.277 31.892 32.600 -0.719 0.000 1.328 214 M HN 0.142 nan 8.290 nan 0.000 0.405 215 V N 0.077 119.772 119.914 -0.366 0.000 2.568 215 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 215 V C 2.131 178.156 176.094 -0.115 0.000 1.072 215 V CA 1.927 64.108 62.300 -0.198 0.000 1.084 215 V CB -1.274 30.516 31.823 -0.054 0.000 0.676 215 V HN 0.493 nan 8.190 nan 0.000 0.469 216 R N 0.159 120.598 120.500 -0.102 0.000 2.112 216 R HA 0.001 4.341 4.340 -0.000 0.000 0.216 216 R C 1.946 178.265 176.300 0.032 0.000 1.080 216 R CA 1.209 57.305 56.100 -0.007 0.000 0.996 216 R CB -0.351 29.954 30.300 0.008 0.000 0.902 216 R HN 0.435 nan 8.270 nan 0.000 0.449 217 D N 0.324 120.723 120.400 -0.000 0.000 2.219 217 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 217 D C 1.221 177.699 176.300 0.296 0.000 0.970 217 D CA 0.951 55.014 54.000 0.105 0.000 0.851 217 D CB -0.007 40.892 40.800 0.165 0.000 0.943 217 D HN 0.057 nan 8.370 nan 0.000 0.488 218 F N 0.685 120.704 119.950 0.115 0.000 2.558 218 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 218 F C 2.011 177.874 175.800 0.104 0.000 1.119 218 F CA 0.473 58.547 58.000 0.124 0.000 1.451 218 F CB -0.473 38.599 39.000 0.120 0.000 1.091 218 F HN -0.073 nan 8.300 nan 0.000 0.563 219 Q N 0.065 120.025 119.800 0.265 0.000 2.436 219 Q HA -0.068 4.272 4.340 -0.000 0.000 0.209 219 Q C 2.084 178.176 176.000 0.154 0.000 0.965 219 Q CA 0.471 56.387 55.803 0.189 0.000 0.910 219 Q CB -0.626 28.197 28.738 0.143 0.000 0.980 219 Q HN 0.349 nan 8.270 nan 0.000 0.491 220 R N -0.128 120.468 120.500 0.160 0.000 2.159 220 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 220 R C 1.716 178.081 176.300 0.108 0.000 1.131 220 R CA 0.630 56.806 56.100 0.127 0.000 0.982 220 R CB -0.234 30.111 30.300 0.075 0.000 0.868 220 R HN 0.141 nan 8.270 nan 0.000 0.453 221 I N 0.597 121.232 120.570 0.108 0.000 2.454 221 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 221 I C 1.722 177.872 176.117 0.055 0.000 1.156 221 I CA 1.126 62.464 61.300 0.064 0.000 1.433 221 I CB -0.050 37.979 38.000 0.047 0.000 1.082 221 I HN 0.139 nan 8.210 nan 0.000 0.432 222 I N -0.231 120.384 120.570 0.076 0.000 2.099 222 I HA -0.276 3.894 4.170 -0.000 0.000 0.239 222 I C 2.622 178.788 176.117 0.082 0.000 1.066 222 I CA 1.720 63.063 61.300 0.071 0.000 1.324 222 I CB -1.282 36.763 38.000 0.075 0.000 1.037 222 I HN 0.296 nan 8.210 nan 0.000 0.401 223 G N 0.613 109.474 108.800 0.100 0.000 2.446 223 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 223 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 223 G C 1.727 176.586 174.900 -0.068 0.000 1.168 223 G CA 0.789 45.945 45.100 0.093 0.000 0.771 223 G HN 0.215 nan 8.290 nan 0.000 0.551 224 M N 0.210 119.781 119.600 -0.048 0.000 2.151 224 M HA -0.201 4.279 4.480 -0.000 0.000 0.256 224 M C 2.571 178.836 176.300 -0.057 0.000 1.072 224 M CA 2.206 57.462 55.300 -0.072 0.000 1.090 224 M CB -0.514 32.072 32.600 -0.022 0.000 1.294 224 M HN 0.340 nan 8.290 nan 0.000 0.415 225 E N -0.046 120.150 120.200 -0.007 0.000 2.106 225 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 225 E C 2.032 178.652 176.600 0.032 0.000 0.984 225 E CA 1.106 57.511 56.400 0.008 0.000 0.806 225 E CB -0.203 29.507 29.700 0.018 0.000 0.750 225 E HN 0.542 nan 8.360 nan 0.000 0.458 226 A N 1.486 124.350 122.820 0.073 0.000 2.019 226 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 226 A C 2.089 179.776 177.584 0.173 0.000 1.164 226 A CA 1.321 53.450 52.037 0.153 0.000 0.644 226 A CB -0.372 18.784 19.000 0.261 0.000 0.805 226 A HN 0.070 nan 8.150 nan 0.000 0.449 227 R N -0.631 119.917 120.500 0.080 0.000 2.119 227 R HA 0.005 4.345 4.340 -0.000 0.000 0.222 227 R C 1.710 178.023 176.300 0.021 0.000 1.088 227 R CA 1.315 57.440 56.100 0.042 0.000 0.984 227 R CB -0.169 29.890 30.300 -0.402 0.000 0.884 227 R HN 0.294 nan 8.270 nan 0.000 0.447 228 V N 1.246 121.156 119.914 -0.005 0.000 2.379 228 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 228 V C 2.047 178.145 176.094 0.006 0.000 1.044 228 V CA 1.679 63.976 62.300 -0.005 0.000 1.036 228 V CB -0.277 31.539 31.823 -0.011 0.000 0.664 228 V HN 0.413 nan 8.190 nan 0.000 0.453 229 Q N -0.748 119.064 119.800 0.020 0.000 2.230 229 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 229 Q C 2.056 178.040 176.000 -0.027 0.000 0.963 229 Q CA 1.318 57.130 55.803 0.015 0.000 0.866 229 Q CB -0.155 28.609 28.738 0.042 0.000 0.931 229 Q HN 0.568 nan 8.270 nan 0.000 0.452 230 I N 0.463 120.999 120.570 -0.056 0.000 3.059 230 I HA -0.119 4.051 4.170 -0.000 0.000 0.270 230 I C 1.518 177.532 176.117 -0.172 0.000 1.238 230 I CA 1.119 62.290 61.300 -0.215 0.000 1.478 230 I CB 0.061 37.929 38.000 -0.220 0.000 1.097 230 I HN 0.100 nan 8.210 nan 0.000 0.455 231 Q N -0.281 119.479 119.800 -0.067 0.000 2.212 231 Q HA 0.070 4.410 4.340 -0.000 0.000 0.199 231 Q C 2.158 178.134 176.000 -0.040 0.000 0.950 231 Q CA 1.015 56.790 55.803 -0.048 0.000 0.863 231 Q CB -0.345 28.384 28.738 -0.015 0.000 0.944 231 Q HN 0.582 nan 8.270 nan 0.000 0.465 232 G N 1.054 109.838 108.800 -0.028 0.000 2.421 232 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 232 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 232 G C 1.324 176.220 174.900 -0.008 0.000 1.171 232 G CA 0.480 45.573 45.100 -0.010 0.000 0.775 232 G HN 0.233 nan 8.290 nan 0.000 0.543 233 Q N -0.352 119.436 119.800 -0.020 0.000 2.269 233 Q HA 0.258 4.598 4.340 -0.000 0.000 0.201 233 Q C 2.318 178.318 176.000 -0.000 0.000 0.946 233 Q CA 0.858 56.678 55.803 0.028 0.000 0.877 233 Q CB 0.255 29.060 28.738 0.110 0.000 0.963 233 Q HN 0.484 nan 8.270 nan 0.000 0.472 234 A N -0.736 122.007 122.820 -0.128 0.000 2.469 234 A HA 0.472 4.792 4.320 -0.000 0.000 0.245 234 A C 1.311 178.863 177.584 -0.054 0.000 1.221 234 A CA 0.609 52.586 52.037 -0.101 0.000 0.946 234 A CB 0.513 19.348 19.000 -0.275 0.000 1.049 234 A HN 0.357 nan 8.150 nan 0.000 0.529 235 G N 0.107 108.879 108.800 -0.046 0.000 2.225 235 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 235 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 235 G C 0.312 175.194 174.900 -0.029 0.000 0.988 235 G CA 0.665 45.751 45.100 -0.024 0.000 0.625 235 G HN 1.292 nan 8.290 nan 0.000 0.527 236 R N -1.904 118.566 120.500 -0.051 0.000 2.762 236 R HA 0.753 5.093 4.340 -0.000 0.000 0.271 236 R C -0.809 175.469 176.300 -0.036 0.000 1.038 236 R CA -1.271 54.808 56.100 -0.034 0.000 0.906 236 R CB 0.270 30.555 30.300 -0.025 0.000 1.259 236 R HN 0.148 nan 8.270 nan 0.000 0.457 237 L N 2.143 123.363 121.223 -0.006 0.000 2.483 237 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 237 L C -1.907 174.937 176.870 -0.043 0.000 1.220 237 L CA -1.741 53.110 54.840 0.018 0.000 0.833 237 L CB -0.454 41.636 42.059 0.050 0.000 1.102 237 L HN 0.618 nan 8.230 nan 0.000 0.490 238 P HA 0.112 nan 4.420 nan 0.000 0.274 238 P C -0.151 177.089 177.300 -0.100 0.000 1.231 238 P CA -0.380 62.639 63.100 -0.135 0.000 0.790 238 P CB 0.796 32.362 31.700 -0.223 0.000 0.951 239 D N 0.233 120.594 120.400 -0.065 0.000 2.144 239 D HA 0.002 4.642 4.640 -0.000 0.000 0.199 239 D C 0.702 176.965 176.300 -0.062 0.000 0.984 239 D CA 1.555 55.528 54.000 -0.045 0.000 0.834 239 D CB 0.135 40.927 40.800 -0.013 0.000 0.955 239 D HN 0.499 nan 8.370 nan 0.000 0.465 240 A N -0.338 122.437 122.820 -0.075 0.000 2.594 240 A HA 0.548 4.868 4.320 -0.000 0.000 0.295 240 A C -1.304 176.221 177.584 -0.098 0.000 1.071 240 A CA -0.594 51.401 52.037 -0.071 0.000 0.685 240 A CB 1.859 20.860 19.000 0.002 0.000 1.285 240 A HN -0.107 nan 8.150 nan 0.000 0.405 241 V N 1.064 120.923 119.914 -0.092 0.000 2.588 241 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 241 V C -0.642 175.602 176.094 0.250 0.000 1.042 241 V CA -0.577 61.707 62.300 -0.027 0.000 0.877 241 V CB 1.610 33.287 31.823 -0.243 0.000 0.996 241 V HN 0.816 nan 8.190 nan 0.000 0.425 242 V N 3.251 123.319 119.914 0.257 0.000 2.789 242 V HA 0.987 5.107 4.120 -0.000 0.000 0.311 242 V C -0.156 176.105 176.094 0.279 0.000 1.073 242 V CA -0.021 62.497 62.300 0.363 0.000 0.921 242 V CB 2.081 34.102 31.823 0.331 0.000 1.009 242 V HN 1.163 nan 8.190 nan 0.000 0.426 243 A N 2.913 125.932 122.820 0.331 0.000 2.609 243 A HA 0.619 4.939 4.320 -0.000 0.000 0.291 243 A C -0.850 176.880 177.584 0.242 0.000 1.096 243 A CA -0.440 51.678 52.037 0.135 0.000 0.684 243 A CB 1.437 20.312 19.000 -0.208 0.000 1.282 243 A HN 0.916 nan 8.150 nan 0.000 0.412 244 C N 1.865 121.260 119.300 0.159 0.000 2.624 244 C HA 0.459 4.919 4.460 -0.000 0.000 0.397 244 C C 1.565 176.631 174.990 0.126 0.000 1.331 244 C CA 0.064 59.177 59.018 0.158 0.000 1.716 244 C CB -1.603 26.191 27.740 0.089 0.000 2.452 244 C HN 0.567 nan 8.230 nan 0.000 0.586 245 V N 5.972 125.987 119.914 0.168 0.000 2.388 245 V HA 0.142 4.262 4.120 -0.000 0.000 0.217 245 V C 2.230 178.379 176.094 0.092 0.000 1.085 245 V CA 1.456 63.859 62.300 0.171 0.000 1.092 245 V CB -1.440 30.558 31.823 0.292 0.000 0.695 245 V HN 0.955 nan 8.190 nan 0.000 0.482 246 G N 0.412 109.249 108.800 0.061 0.000 3.311 246 G HA2 0.350 4.310 3.960 -0.000 0.000 0.207 246 G HA3 0.350 4.310 3.960 -0.000 0.000 0.207 246 G C 0.337 175.237 174.900 -0.000 0.000 1.195 246 G CA 0.912 46.024 45.100 0.019 0.000 1.429 246 G HN 0.900 nan 8.290 nan 0.000 0.523 247 G N -2.143 106.662 108.800 0.008 0.000 2.732 247 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 247 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 247 G C 0.119 175.029 174.900 0.017 0.000 1.448 247 G CA 0.071 45.173 45.100 0.003 0.000 0.911 247 G HN 1.359 nan 8.290 nan 0.000 0.528 248 G N 0.212 109.023 108.800 0.018 0.000 2.330 248 G HA2 0.050 4.010 3.960 -0.000 0.000 0.239 248 G HA3 0.050 4.010 3.960 -0.000 0.000 0.239 248 G C 1.205 176.125 174.900 0.032 0.000 0.818 248 G CA 0.872 45.987 45.100 0.026 0.000 1.189 248 G HN 1.888 nan 8.290 nan 0.000 0.337 249 S N 1.449 117.167 115.700 0.029 0.000 2.462 249 S HA -0.175 4.295 4.470 -0.000 0.000 0.243 249 S C 2.280 176.907 174.600 0.046 0.000 1.003 249 S CA 1.727 59.948 58.200 0.036 0.000 0.970 249 S CB -0.182 63.032 63.200 0.023 0.000 0.762 249 S HN 0.702 nan 8.310 nan 0.000 0.510 250 N N 1.282 120.013 118.700 0.051 0.000 2.364 250 N HA 0.020 4.760 4.740 -0.000 0.000 0.183 250 N C 1.632 177.172 175.510 0.050 0.000 1.022 250 N CA 1.087 54.181 53.050 0.073 0.000 0.883 250 N CB -0.585 37.965 38.487 0.104 0.000 0.965 250 N HN 0.566 nan 8.380 nan 0.000 0.438 251 A N 0.472 123.305 122.820 0.022 0.000 1.874 251 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 251 A C 2.221 179.739 177.584 -0.110 0.000 1.189 251 A CA 0.586 52.608 52.037 -0.026 0.000 0.615 251 A CB -0.536 18.455 19.000 -0.015 0.000 0.830 251 A HN 0.199 nan 8.150 nan 0.000 0.443 252 I N 0.448 120.970 120.570 -0.080 0.000 2.700 252 I HA -0.176 3.994 4.170 -0.000 0.000 0.261 252 I C 2.283 178.356 176.117 -0.072 0.000 1.219 252 I CA 0.884 62.110 61.300 -0.123 0.000 1.463 252 I CB -0.107 37.940 38.000 0.078 0.000 1.092 252 I HN 0.384 nan 8.210 nan 0.000 0.452 253 G N 0.181 108.984 108.800 0.006 0.000 2.653 253 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.212 253 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.212 253 G C 1.536 176.486 174.900 0.083 0.000 1.138 253 G CA 0.100 45.249 45.100 0.081 0.000 0.782 253 G HN 0.470 nan 8.290 nan 0.000 0.535 254 I N -0.939 119.612 120.570 -0.032 0.000 3.578 254 I HA 0.166 4.336 4.170 -0.000 0.000 0.295 254 I C 1.389 177.667 176.117 0.269 0.000 1.280 254 I CA 0.080 61.418 61.300 0.062 0.000 1.347 254 I CB 0.119 38.099 38.000 -0.034 0.000 1.051 254 I HN 0.073 nan 8.210 nan 0.000 0.460 255 F N -0.364 119.731 119.950 0.243 0.000 2.317 255 F HA -0.058 4.469 4.527 -0.000 0.000 0.293 255 F C 2.490 178.436 175.800 0.243 0.000 1.085 255 F CA 0.811 58.964 58.000 0.256 0.000 1.390 255 F CB -1.292 37.795 39.000 0.145 0.000 1.077 255 F HN 0.168 nan 8.300 nan 0.000 0.517 256 H N 0.412 119.660 119.070 0.297 0.000 2.390 256 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 256 H C 1.994 177.375 175.328 0.090 0.000 1.106 256 H CA 1.607 57.760 56.048 0.174 0.000 1.297 256 H CB 0.051 29.890 29.762 0.127 0.000 1.375 256 H HN 0.203 nan 8.280 nan 0.000 0.509 257 A N -0.333 122.557 122.820 0.117 0.000 2.168 257 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 257 A C 1.633 179.019 177.584 -0.329 0.000 1.152 257 A CA 0.529 52.487 52.037 -0.132 0.000 0.716 257 A CB -0.652 18.156 19.000 -0.321 0.000 0.794 257 A HN 0.334 nan 8.150 nan 0.000 0.465 258 F N -0.724 119.264 119.950 0.063 0.000 2.749 258 F HA 0.242 4.769 4.527 -0.000 0.000 0.300 258 F C 1.649 177.427 175.800 -0.037 0.000 1.103 258 F CA -0.279 57.734 58.000 0.022 0.000 1.342 258 F CB -0.289 38.741 39.000 0.050 0.000 1.098 258 F HN 0.056 nan 8.300 nan 0.000 0.586 259 L N 0.239 121.488 121.223 0.042 0.000 2.011 259 L HA -0.321 4.019 4.340 -0.000 0.000 0.225 259 L C 1.392 178.240 176.870 -0.036 0.000 1.084 259 L CA 1.684 56.489 54.840 -0.060 0.000 0.791 259 L CB -0.559 41.373 42.059 -0.212 0.000 0.898 259 L HN 0.092 nan 8.230 nan 0.000 0.440 260 D N -0.588 119.789 120.400 -0.039 0.000 2.324 260 D HA -0.008 4.632 4.640 -0.000 0.000 0.235 260 D C -0.076 176.229 176.300 0.009 0.000 1.095 260 D CA 0.509 54.498 54.000 -0.019 0.000 0.871 260 D CB -0.186 40.601 40.800 -0.022 0.000 0.906 260 D HN 0.288 nan 8.370 nan 0.000 0.522 261 D N 2.264 122.691 120.400 0.045 0.000 2.524 261 D HA 0.117 4.757 4.640 -0.000 0.000 0.222 261 D C -2.262 174.061 176.300 0.038 0.000 1.142 261 D CA -1.528 52.512 54.000 0.066 0.000 0.973 261 D CB 0.873 41.766 40.800 0.156 0.000 1.025 261 D HN 0.136 nan 8.370 nan 0.000 0.519 262 P HA 0.114 nan 4.420 nan 0.000 0.266 262 P C 0.949 178.244 177.300 -0.008 0.000 1.215 262 P CA 0.271 63.367 63.100 -0.008 0.000 0.763 262 P CB 0.993 32.687 31.700 -0.010 0.000 0.806 263 G N 2.047 110.835 108.800 -0.021 0.000 2.141 263 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.231 263 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.231 263 G C -0.146 174.740 174.900 -0.023 0.000 0.984 263 G CA -0.187 44.900 45.100 -0.022 0.000 0.660 263 G HN 0.512 nan 8.290 nan 0.000 0.525 264 V N 2.014 121.916 119.914 -0.020 0.000 2.368 264 V HA 0.375 4.495 4.120 -0.000 0.000 0.266 264 V C 1.139 177.179 176.094 -0.091 0.000 1.045 264 V CA -0.612 61.651 62.300 -0.061 0.000 0.899 264 V CB 0.774 32.562 31.823 -0.059 0.000 1.006 264 V HN 0.387 nan 8.190 nan 0.000 0.470 265 R N 5.057 125.496 120.500 -0.101 0.000 2.442 265 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 265 R C -0.790 175.405 176.300 -0.176 0.000 1.069 265 R CA -0.221 55.804 56.100 -0.125 0.000 1.022 265 R CB 0.467 30.712 30.300 -0.093 0.000 0.976 265 R HN 0.590 nan 8.270 nan 0.000 0.443 266 L N 3.638 124.694 121.223 -0.279 0.000 2.287 266 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 266 L C -0.569 175.999 176.870 -0.503 0.000 1.022 266 L CA -0.936 53.617 54.840 -0.477 0.000 0.814 266 L CB 1.640 43.189 42.059 -0.849 0.000 1.217 266 L HN 0.306 nan 8.230 nan 0.000 0.420 267 V N 2.017 121.747 119.914 -0.307 0.000 2.407 267 V HA 0.574 4.694 4.120 -0.000 0.000 0.291 267 V C 0.439 176.402 176.094 -0.217 0.000 1.018 267 V CA -0.551 61.526 62.300 -0.373 0.000 0.842 267 V CB 1.604 33.172 31.823 -0.424 0.000 0.996 267 V HN 0.853 nan 8.190 nan 0.000 0.426 268 G N 3.483 112.074 108.800 -0.349 0.000 2.335 268 G HA2 0.652 4.612 3.960 -0.000 0.000 0.314 268 G HA3 0.652 4.612 3.960 -0.000 0.000 0.314 268 G C -1.162 173.699 174.900 -0.065 0.000 1.129 268 G CA -0.286 44.833 45.100 0.032 0.000 0.912 268 G HN 0.413 nan 8.290 nan 0.000 0.443 269 F N 1.647 121.706 119.950 0.183 0.000 2.404 269 F HA 0.324 4.851 4.527 0.000 0.000 0.354 269 F C 0.846 176.739 175.800 0.154 0.000 1.122 269 F CA -0.708 57.389 58.000 0.163 0.000 1.080 269 F CB 1.799 40.889 39.000 0.149 0.000 1.131 269 F HN 0.555 nan 8.300 nan 0.000 0.471 270 E N 2.332 122.717 120.200 0.309 0.000 2.202 270 E HA 0.738 5.088 4.350 -0.000 0.000 0.272 270 E C -0.896 175.802 176.600 0.164 0.000 0.951 270 E CA -1.334 55.177 56.400 0.184 0.000 0.813 270 E CB 1.882 31.655 29.700 0.121 0.000 1.151 270 E HN 0.588 nan 8.360 nan 0.000 0.398 271 A N 1.913 124.736 122.820 0.005 0.000 2.546 271 A HA 0.420 4.740 4.320 -0.000 0.000 0.243 271 A C 0.057 177.687 177.584 0.077 0.000 1.063 271 A CA 0.473 52.504 52.037 -0.010 0.000 0.757 271 A CB 0.009 18.892 19.000 -0.195 0.000 0.991 271 A HN 0.763 nan 8.150 nan 0.000 0.503 335 R N 0.581 121.037 120.500 -0.073 0.000 2.334 335 R HA 0.438 4.778 4.340 -0.000 0.000 0.216 335 R C 0.276 176.446 176.300 -0.216 0.000 0.905 335 R CA 0.254 56.283 56.100 -0.118 0.000 1.064 335 R CB 0.563 30.792 30.300 -0.118 0.000 1.046 335 R HN 0.240 nan 8.270 nan 0.000 0.508 336 V N 1.855 121.602 119.914 -0.278 0.000 2.432 336 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 336 V C -1.102 174.610 176.094 -0.636 0.000 1.043 336 V CA -0.845 61.120 62.300 -0.559 0.000 0.925 336 V CB 1.211 32.582 31.823 -0.753 0.000 0.985 336 V HN 0.152 nan 8.190 nan 0.000 0.466 337 D N 5.619 125.676 120.400 -0.572 0.000 2.313 337 D HA 0.356 4.996 4.640 -0.000 0.000 0.247 337 D C -0.963 174.972 176.300 -0.608 0.000 1.094 337 D CA 0.471 54.209 54.000 -0.438 0.000 0.925 337 D CB 1.010 41.656 40.800 -0.257 0.000 1.188 337 D HN 0.624 nan 8.370 nan 0.000 0.430 338 Y N -0.090 120.116 120.300 -0.157 0.000 2.425 338 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 338 Y C 0.573 176.384 175.900 -0.147 0.000 0.969 338 Y CA -0.828 57.184 58.100 -0.148 0.000 1.052 338 Y CB 2.074 40.491 38.460 -0.071 0.000 1.215 338 Y HN -0.070 nan 8.280 nan 0.000 0.451 339 R N 2.733 123.229 120.500 -0.007 0.000 2.604 339 R HA 0.409 4.749 4.340 -0.000 0.000 0.270 339 R C -3.321 173.082 176.300 0.173 0.000 1.052 339 R CA -1.899 54.200 56.100 -0.002 0.000 0.902 339 R CB 2.771 32.951 30.300 -0.199 0.000 1.233 339 R HN 0.330 nan 8.270 nan 0.000 0.455 340 P HA 0.469 nan 4.420 nan 0.000 0.293 340 P C -0.661 176.805 177.300 0.276 0.000 1.291 340 P CA -0.625 62.605 63.100 0.217 0.000 0.867 340 P CB 1.291 33.075 31.700 0.141 0.000 1.074 341 I N 1.589 122.330 120.570 0.284 0.000 2.465 341 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 341 I C 0.835 177.038 176.117 0.145 0.000 1.014 341 I CA -0.525 60.904 61.300 0.216 0.000 1.093 341 I CB 1.809 39.921 38.000 0.186 0.000 1.267 341 I HN 0.354 nan 8.210 nan 0.000 0.431 342 T N 0.399 114.991 114.554 0.063 0.000 2.907 342 T HA 0.105 4.455 4.350 -0.000 0.000 0.298 342 T C 0.922 175.599 174.700 -0.038 0.000 1.017 342 T CA -0.463 61.661 62.100 0.039 0.000 1.118 342 T CB 1.128 70.021 68.868 0.041 0.000 0.948 342 T HN 0.450 nan 8.240 nan 0.000 0.531 343 D N 1.725 122.115 120.400 -0.017 0.000 2.244 343 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 343 D C 2.003 178.121 176.300 -0.304 0.000 1.006 343 D CA 1.506 55.427 54.000 -0.132 0.000 0.888 343 D CB -0.164 40.616 40.800 -0.032 0.000 0.912 343 D HN 0.621 nan 8.370 nan 0.000 0.452 344 S N -0.692 114.940 115.700 -0.113 0.000 2.356 344 S HA -0.060 4.410 4.470 -0.000 0.000 0.219 344 S C 1.758 176.304 174.600 -0.091 0.000 1.036 344 S CA 0.584 58.766 58.200 -0.030 0.000 0.965 344 S CB 0.097 63.351 63.200 0.089 0.000 0.864 344 S HN 0.252 nan 8.310 nan 0.000 0.471 345 E N 1.106 121.257 120.200 -0.081 0.000 2.038 345 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 345 E C 2.299 178.792 176.600 -0.178 0.000 1.000 345 E CA 1.074 57.419 56.400 -0.090 0.000 0.803 345 E CB -0.322 29.334 29.700 -0.072 0.000 0.750 345 E HN 0.494 nan 8.360 nan 0.000 0.448 346 A N 1.304 123.929 122.820 -0.325 0.000 1.881 346 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 346 A C 2.144 179.594 177.584 -0.222 0.000 1.215 346 A CA 2.159 53.947 52.037 -0.414 0.000 0.648 346 A CB -0.501 18.050 19.000 -0.748 0.000 0.832 346 A HN 0.184 nan 8.150 nan 0.000 0.455 347 M N -0.297 119.108 119.600 -0.324 0.000 2.419 347 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 347 M C 1.258 177.588 176.300 0.051 0.000 1.082 347 M CA 0.952 56.081 55.300 -0.285 0.000 1.119 347 M CB -1.290 30.725 32.600 -0.976 0.000 1.398 347 M HN 0.437 nan 8.290 nan 0.000 0.453 348 D N 1.076 121.496 120.400 0.033 0.000 2.097 348 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 348 D C 2.002 178.345 176.300 0.072 0.000 0.989 348 D CA 1.617 55.678 54.000 0.102 0.000 0.827 348 D CB -0.255 40.589 40.800 0.073 0.000 0.966 348 D HN 0.300 nan 8.370 nan 0.000 0.456 349 A N 1.004 123.837 122.820 0.022 0.000 1.858 349 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 349 A C 2.136 179.743 177.584 0.039 0.000 1.190 349 A CA 1.122 53.153 52.037 -0.009 0.000 0.617 349 A CB -1.179 17.785 19.000 -0.061 0.000 0.827 349 A HN 0.165 nan 8.150 nan 0.000 0.443 350 F N 1.159 121.069 119.950 -0.067 0.000 2.063 350 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 350 F C 2.407 178.197 175.800 -0.018 0.000 1.109 350 F CA 1.838 59.817 58.000 -0.035 0.000 1.212 350 F CB -0.885 38.103 39.000 -0.020 0.000 0.973 350 F HN 0.210 nan 8.300 nan 0.000 0.480 351 G N -0.092 108.982 108.800 0.457 0.000 2.446 351 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 351 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 351 G C 1.616 176.541 174.900 0.042 0.000 1.168 351 G CA 0.986 46.208 45.100 0.204 0.000 0.771 351 G HN 0.419 nan 8.290 nan 0.000 0.551 352 L N -0.073 121.154 121.223 0.006 0.000 2.027 352 L HA 0.113 4.453 4.340 -0.000 0.000 0.206 352 L C 2.568 179.380 176.870 -0.096 0.000 1.074 352 L CA 1.229 56.012 54.840 -0.095 0.000 0.745 352 L CB -0.568 41.412 42.059 -0.132 0.000 0.898 352 L HN 0.179 nan 8.230 nan 0.000 0.433 353 L N -0.889 120.281 121.223 -0.088 0.000 2.129 353 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 353 L C 2.431 179.235 176.870 -0.109 0.000 1.087 353 L CA 1.856 56.628 54.840 -0.113 0.000 0.757 353 L CB -0.809 41.145 42.059 -0.176 0.000 0.896 353 L HN 0.409 nan 8.230 nan 0.000 0.434 354 C N -1.393 117.853 119.300 -0.090 0.000 2.475 354 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 354 C C 2.752 177.706 174.990 -0.060 0.000 1.322 354 C CA 0.363 59.341 59.018 -0.067 0.000 1.734 354 C CB -0.845 26.889 27.740 -0.010 0.000 2.005 354 C HN 0.466 nan 8.230 nan 0.000 0.495 355 R N -0.447 120.014 120.500 -0.065 0.000 2.223 355 R HA 0.134 4.474 4.340 -0.000 0.000 0.198 355 R C 1.863 178.132 176.300 -0.051 0.000 0.984 355 R CA 0.760 56.822 56.100 -0.062 0.000 1.018 355 R CB 0.034 30.290 30.300 -0.073 0.000 0.945 355 R HN 0.398 nan 8.270 nan 0.000 0.479 356 M N -0.458 119.107 119.600 -0.058 0.000 2.615 356 M HA 0.083 4.563 4.480 -0.000 0.000 0.262 356 M C 0.954 177.246 176.300 -0.013 0.000 1.198 356 M CA 1.236 56.515 55.300 -0.035 0.000 1.165 356 M CB 0.249 32.823 32.600 -0.044 0.000 1.310 356 M HN -0.095 nan 8.290 nan 0.000 0.494 357 E N -0.533 119.653 120.200 -0.023 0.000 2.539 357 E HA 0.306 4.656 4.350 -0.000 0.000 0.215 357 E C 1.018 177.587 176.600 -0.050 0.000 0.965 357 E CA 0.525 56.923 56.400 -0.002 0.000 1.019 357 E CB 0.638 30.352 29.700 0.023 0.000 1.059 357 E HN 0.525 nan 8.360 nan 0.000 0.496 358 G N 2.276 111.042 108.800 -0.057 0.000 2.187 358 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 358 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 358 G C 0.376 175.221 174.900 -0.091 0.000 1.000 358 G CA 0.590 45.650 45.100 -0.067 0.000 0.718 358 G HN 0.267 nan 8.290 nan 0.000 0.519 359 I N 0.383 120.888 120.570 -0.109 0.000 2.385 359 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 359 I C 0.480 176.498 176.117 -0.165 0.000 0.988 359 I CA -0.817 60.403 61.300 -0.133 0.000 1.265 359 I CB 1.522 39.437 38.000 -0.142 0.000 1.388 359 I HN -0.067 nan 8.210 nan 0.000 0.480 360 I N 8.142 128.615 120.570 -0.162 0.000 2.354 360 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 360 I C -2.203 173.752 176.117 -0.269 0.000 1.007 360 I CA -1.680 59.496 61.300 -0.206 0.000 1.167 360 I CB 1.701 39.667 38.000 -0.057 0.000 1.320 360 I HN 0.320 nan 8.210 nan 0.000 0.458 361 P HA 0.379 nan 4.420 nan 0.000 0.283 361 P C -0.674 176.500 177.300 -0.209 0.000 1.271 361 P CA -0.567 62.317 63.100 -0.360 0.000 0.841 361 P CB 1.183 32.616 31.700 -0.445 0.000 1.122 362 A N 1.297 124.091 122.820 -0.043 0.000 2.520 362 A HA 0.059 4.379 4.320 -0.000 0.000 0.235 362 A C 1.553 179.215 177.584 0.129 0.000 1.065 362 A CA -0.028 52.053 52.037 0.074 0.000 0.764 362 A CB -0.787 18.248 19.000 0.059 0.000 1.002 362 A HN 0.536 nan 8.150 nan 0.000 0.502 363 I N 0.561 121.271 120.570 0.233 0.000 2.315 363 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 363 I C 2.480 178.781 176.117 0.306 0.000 1.117 363 I CA 1.848 63.330 61.300 0.302 0.000 1.404 363 I CB -0.346 37.785 38.000 0.219 0.000 1.071 363 I HN 1.010 nan 8.210 nan 0.000 0.419 364 E N 1.011 121.325 120.200 0.190 0.000 2.033 364 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 364 E C 2.110 178.810 176.600 0.168 0.000 1.011 364 E CA 2.111 58.590 56.400 0.132 0.000 0.815 364 E CB -0.532 29.189 29.700 0.035 0.000 0.755 364 E HN 0.263 nan 8.360 nan 0.000 0.451 365 S N 0.662 116.418 115.700 0.094 0.000 2.423 365 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 365 S C 1.976 176.601 174.600 0.041 0.000 1.028 365 S CA 1.162 59.391 58.200 0.048 0.000 1.000 365 S CB -0.436 62.757 63.200 -0.012 0.000 0.797 365 S HN 0.559 nan 8.310 nan 0.000 0.487 366 A N 0.389 123.249 122.820 0.068 0.000 2.066 366 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 366 A C 1.652 179.216 177.584 -0.033 0.000 1.157 366 A CA 1.179 53.217 52.037 0.001 0.000 0.670 366 A CB -0.583 18.467 19.000 0.083 0.000 0.804 366 A HN 0.531 nan 8.150 nan 0.000 0.453 367 H N -0.364 118.696 119.070 -0.016 0.000 2.395 367 H HA 0.152 4.708 4.556 0.000 0.000 0.299 367 H C 2.424 177.686 175.328 -0.110 0.000 1.070 367 H CA 1.391 57.419 56.048 -0.033 0.000 1.356 367 H CB -0.110 29.674 29.762 0.038 0.000 1.401 367 H HN 0.498 nan 8.280 nan 0.000 0.524 368 A N 0.318 123.181 122.820 0.072 0.000 1.855 368 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 368 A C 2.539 180.038 177.584 -0.142 0.000 1.191 368 A CA 1.662 53.690 52.037 -0.016 0.000 0.613 368 A CB -0.880 18.165 19.000 0.075 0.000 0.829 368 A HN 0.225 nan 8.150 nan 0.000 0.442 369 V N 0.200 120.062 119.914 -0.087 0.000 2.282 369 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 369 V C 3.052 179.047 176.094 -0.164 0.000 1.057 369 V CA 2.080 64.319 62.300 -0.102 0.000 1.032 369 V CB -1.489 30.287 31.823 -0.079 0.000 0.645 369 V HN 0.621 nan 8.190 nan 0.000 0.447 370 A N 0.693 123.396 122.820 -0.194 0.000 1.908 370 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 370 A C 2.433 179.808 177.584 -0.348 0.000 1.181 370 A CA 2.169 54.076 52.037 -0.217 0.000 0.627 370 A CB -1.291 17.581 19.000 -0.213 0.000 0.818 370 A HN 0.558 nan 8.150 nan 0.000 0.445 371 G N -0.845 107.538 108.800 -0.695 0.000 2.408 371 G HA2 0.050 4.010 3.960 -0.000 0.000 0.217 371 G HA3 0.050 4.010 3.960 -0.000 0.000 0.217 371 G C 1.703 176.232 174.900 -0.619 0.000 1.150 371 G CA 1.352 45.611 45.100 -1.403 0.000 0.776 371 G HN 0.802 nan 8.290 nan 0.000 0.542 372 A N 0.757 123.378 122.820 -0.331 0.000 1.898 372 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 372 A C 2.425 179.981 177.584 -0.046 0.000 1.181 372 A CA 1.202 53.189 52.037 -0.083 0.000 0.620 372 A CB -0.405 18.578 19.000 -0.029 0.000 0.819 372 A HN 0.346 nan 8.150 nan 0.000 0.442 373 L N -0.516 120.666 121.223 -0.068 0.000 1.971 373 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 373 L C 2.617 179.484 176.870 -0.005 0.000 1.072 373 L CA 2.146 56.973 54.840 -0.021 0.000 0.758 373 L CB -0.726 41.320 42.059 -0.022 0.000 0.889 373 L HN 0.365 nan 8.230 nan 0.000 0.433 374 K N -0.153 120.232 120.400 -0.025 0.000 2.000 374 K HA -0.260 4.060 4.320 -0.000 0.000 0.218 374 K C 2.062 178.694 176.600 0.053 0.000 1.053 374 K CA 1.636 57.934 56.287 0.018 0.000 0.946 374 K CB -0.562 31.953 32.500 0.024 0.000 0.723 374 K HN 0.030 nan 8.250 nan 0.000 0.446 375 L N 0.957 122.231 121.223 0.084 0.000 2.064 375 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 375 L C 2.215 179.123 176.870 0.063 0.000 1.077 375 L CA 2.241 57.144 54.840 0.106 0.000 0.766 375 L CB -1.164 40.992 42.059 0.161 0.000 0.890 375 L HN 0.378 nan 8.230 nan 0.000 0.435 376 G N -1.620 107.208 108.800 0.046 0.000 2.511 376 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 376 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 376 G C 1.580 176.498 174.900 0.029 0.000 1.218 376 G CA 1.249 46.370 45.100 0.035 0.000 0.788 376 G HN 0.308 nan 8.290 nan 0.000 0.560 377 V N 0.785 120.715 119.914 0.026 0.000 2.282 377 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 377 V C 2.635 178.743 176.094 0.025 0.000 1.057 377 V CA 2.351 64.664 62.300 0.021 0.000 1.032 377 V CB -0.695 31.141 31.823 0.022 0.000 0.645 377 V HN 0.450 nan 8.190 nan 0.000 0.447 378 E N -0.279 119.941 120.200 0.034 0.000 2.055 378 E HA -0.273 4.077 4.350 -0.000 0.000 0.209 378 E C 2.073 178.689 176.600 0.028 0.000 1.036 378 E CA 1.720 58.141 56.400 0.035 0.000 0.849 378 E CB -0.212 29.518 29.700 0.049 0.000 0.767 378 E HN 0.318 nan 8.360 nan 0.000 0.461 379 L N -0.848 120.393 121.223 0.030 0.000 2.313 379 L HA 0.101 4.441 4.340 -0.000 0.000 0.214 379 L C 1.244 178.125 176.870 0.019 0.000 1.119 379 L CA 1.448 56.303 54.840 0.024 0.000 0.809 379 L CB -0.847 41.229 42.059 0.028 0.000 0.933 379 L HN 0.297 nan 8.230 nan 0.000 0.449 380 G N -0.409 108.401 108.800 0.018 0.000 2.661 380 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.685 380 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.685 380 G C -0.352 174.555 174.900 0.013 0.000 1.298 380 G CA -0.439 44.668 45.100 0.013 0.000 0.855 380 G HN 0.286 nan 8.290 nan 0.000 0.560 381 R N 0.806 121.310 120.500 0.008 0.000 2.488 381 R HA 0.436 4.776 4.340 -0.000 0.000 0.317 381 R C 1.746 178.053 176.300 0.013 0.000 0.941 381 R CA 2.444 58.548 56.100 0.006 0.000 1.076 381 R CB -0.385 29.916 30.300 0.002 0.000 0.917 381 R HN 2.582 nan 8.270 nan 0.000 0.407 382 G N 2.175 110.986 108.800 0.019 0.000 2.217 382 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 382 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 382 G C 0.382 175.307 174.900 0.042 0.000 0.990 382 G CA 0.009 45.127 45.100 0.030 0.000 0.627 382 G HN 1.022 nan 8.290 nan 0.000 0.522 383 A N -0.440 122.401 122.820 0.036 0.000 2.614 383 A HA 0.456 4.776 4.320 -0.000 0.000 0.231 383 A C 0.603 178.227 177.584 0.067 0.000 1.076 383 A CA 1.204 53.264 52.037 0.039 0.000 0.767 383 A CB 0.458 19.479 19.000 0.035 0.000 1.012 383 A HN 1.289 nan 8.150 nan 0.000 0.512 384 V N 2.879 122.830 119.914 0.061 0.000 2.384 384 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 384 V C -0.142 176.001 176.094 0.081 0.000 1.020 384 V CA -0.032 62.332 62.300 0.106 0.000 0.850 384 V CB 0.978 32.804 31.823 0.005 0.000 0.987 384 V HN 0.661 nan 8.190 nan 0.000 0.436 385 I N 4.824 125.494 120.570 0.167 0.000 2.545 385 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 385 I C -0.813 175.401 176.117 0.162 0.000 1.040 385 I CA -0.862 60.503 61.300 0.107 0.000 1.068 385 I CB 2.491 40.549 38.000 0.097 0.000 1.251 385 I HN 0.254 nan 8.210 nan 0.000 0.424 386 V N 6.369 126.331 119.914 0.080 0.000 2.555 386 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 386 V C -0.491 175.658 176.094 0.093 0.000 1.038 386 V CA -0.646 61.714 62.300 0.101 0.000 0.887 386 V CB 2.246 34.067 31.823 -0.004 0.000 0.991 386 V HN 0.394 nan 8.190 nan 0.000 0.434 387 V N 3.581 123.561 119.914 0.109 0.000 2.531 387 V HA 0.433 4.553 4.120 -0.000 0.000 0.301 387 V C -0.043 176.093 176.094 0.070 0.000 1.034 387 V CA -0.935 61.417 62.300 0.087 0.000 0.865 387 V CB 1.909 33.774 31.823 0.070 0.000 0.995 387 V HN 0.832 nan 8.190 nan 0.000 0.424 388 N N 4.507 123.233 118.700 0.043 0.000 2.416 388 N HA 0.192 4.932 4.740 -0.000 0.000 0.265 388 N C -0.602 174.925 175.510 0.028 0.000 1.195 388 N CA -0.000 53.066 53.050 0.027 0.000 0.943 388 N CB 0.649 39.126 38.487 -0.017 0.000 1.115 388 N HN 0.681 nan 8.380 nan 0.000 0.481 389 L N 3.214 124.455 121.223 0.029 0.000 2.328 389 L HA 0.190 4.530 4.340 -0.000 0.000 0.280 389 L C 0.140 177.017 176.870 0.012 0.000 1.111 389 L CA -0.432 54.416 54.840 0.013 0.000 0.909 389 L CB 0.060 42.120 42.059 0.000 0.000 1.277 389 L HN 0.503 nan 8.230 nan 0.000 0.433 390 S N 1.431 117.142 115.700 0.019 0.000 2.473 390 S HA 0.931 5.401 4.470 -0.000 0.000 0.307 390 S C 0.002 174.621 174.600 0.033 0.000 1.094 390 S CA -0.404 57.812 58.200 0.027 0.000 1.070 390 S CB 2.269 65.488 63.200 0.033 0.000 1.019 390 S HN 0.854 nan 8.310 nan 0.000 0.480 391 G N 1.865 110.688 108.800 0.039 0.000 2.484 391 G HA2 0.240 4.200 3.960 -0.000 0.000 0.685 391 G HA3 0.240 4.200 3.960 -0.000 0.000 0.685 391 G C -1.023 173.900 174.900 0.038 0.000 1.294 391 G CA -1.241 43.888 45.100 0.048 0.000 0.879 391 G HN 1.102 nan 8.290 nan 0.000 0.646 392 R N 0.852 121.381 120.500 0.048 0.000 2.288 392 R HA 0.511 4.851 4.340 -0.000 0.000 0.330 392 R C 1.008 177.332 176.300 0.040 0.000 1.069 392 R CA -0.854 55.272 56.100 0.043 0.000 0.941 392 R CB 0.061 30.392 30.300 0.052 0.000 0.998 392 R HN 1.612 nan 8.270 nan 0.000 0.452 393 G N 2.795 111.607 108.800 0.021 0.000 3.356 393 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.239 393 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.239 393 G C -0.685 174.244 174.900 0.048 0.000 1.252 393 G CA -0.227 44.884 45.100 0.018 0.000 1.611 393 G HN 0.618 nan 8.290 nan 0.000 0.580 394 D N 0.219 120.654 120.400 0.059 0.000 2.619 394 D HA 0.247 4.887 4.640 -0.000 0.000 0.241 394 D C 0.906 177.248 176.300 0.071 0.000 1.087 394 D CA -0.451 53.585 54.000 0.060 0.000 0.851 394 D CB 1.641 42.466 40.800 0.042 0.000 1.474 394 D HN 0.322 nan 8.370 nan 0.000 0.478 395 K N -0.076 120.366 120.400 0.071 0.000 3.445 395 K HA -0.267 4.053 4.320 -0.000 0.000 0.316 395 K C -0.122 176.527 176.600 0.083 0.000 1.278 395 K CA 1.540 57.868 56.287 0.068 0.000 0.976 395 K CB -1.041 31.490 32.500 0.052 0.000 1.238 395 K HN 0.191 nan 8.250 nan 0.000 0.430 396 D N 0.772 121.241 120.400 0.115 0.000 2.355 396 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 396 D C 1.716 178.105 176.300 0.148 0.000 1.004 396 D CA 0.743 54.830 54.000 0.145 0.000 0.880 396 D CB 0.329 41.262 40.800 0.222 0.000 0.911 396 D HN 0.237 nan 8.370 nan 0.000 0.528 397 V N 0.500 120.501 119.914 0.144 0.000 2.244 397 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 397 V C 2.326 178.476 176.094 0.093 0.000 1.042 397 V CA 1.520 63.905 62.300 0.141 0.000 1.006 397 V CB -0.385 31.508 31.823 0.116 0.000 0.641 397 V HN 0.098 nan 8.190 nan 0.000 0.446 398 E N 0.344 120.589 120.200 0.075 0.000 2.103 398 E HA -0.328 4.022 4.350 -0.000 0.000 0.229 398 E C 2.167 178.804 176.600 0.062 0.000 1.061 398 E CA 2.919 59.357 56.400 0.062 0.000 0.916 398 E CB -0.630 29.102 29.700 0.054 0.000 0.806 398 E HN 0.616 nan 8.360 nan 0.000 0.489 399 T N -0.032 114.552 114.554 0.051 0.000 2.760 399 T HA -0.271 4.079 4.350 -0.000 0.000 0.269 399 T C 1.674 176.385 174.700 0.019 0.000 1.047 399 T CA 1.555 63.677 62.100 0.037 0.000 1.139 399 T CB -0.406 68.473 68.868 0.019 0.000 0.855 399 T HN 0.393 nan 8.240 nan 0.000 0.471 400 A N 1.000 123.808 122.820 -0.021 0.000 1.878 400 A HA 0.496 4.816 4.320 -0.000 0.000 0.213 400 A C 2.678 180.391 177.584 0.214 0.000 1.192 400 A CA 1.211 53.192 52.037 -0.094 0.000 0.619 400 A CB -1.060 17.691 19.000 -0.416 0.000 0.837 400 A HN 0.474 nan 8.150 nan 0.000 0.446 401 A N 0.416 123.340 122.820 0.174 0.000 1.883 401 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 401 A C 2.096 179.803 177.584 0.206 0.000 1.186 401 A CA 1.954 54.116 52.037 0.207 0.000 0.624 401 A CB -0.485 18.586 19.000 0.118 0.000 0.822 401 A HN 0.544 nan 8.150 nan 0.000 0.444 402 K N -1.606 118.872 120.400 0.130 0.000 1.965 402 K HA -0.210 4.110 4.320 -0.000 0.000 0.220 402 K C 1.863 178.493 176.600 0.050 0.000 1.046 402 K CA 1.339 57.669 56.287 0.072 0.000 0.974 402 K CB -0.549 31.981 32.500 0.049 0.000 0.738 402 K HN 0.712 nan 8.250 nan 0.000 0.444 403 W N 1.882 123.085 121.300 -0.162 0.000 2.157 403 W HA -0.287 4.373 4.660 -0.000 0.000 0.326 403 W C -0.003 176.195 176.519 -0.535 0.000 1.355 403 W CA 1.706 58.828 57.345 -0.371 0.000 1.427 403 W CB -0.449 28.697 29.460 -0.524 0.000 1.089 403 W HN -0.013 nan 8.180 nan 0.000 0.510 404 F N 0.000 119.980 119.950 0.050 0.000 2.286 404 F HA 0.000 4.527 4.527 0.000 0.000 0.279 404 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 404 F CB 0.000 39.034 39.000 0.057 0.000 1.145 404 F HN 0.000 nan 8.300 nan 0.000 0.574