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 3i09_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXADSVK IGFITDXSGL YADIDGQGGL DATA SEQUENCE EAIKXAVADF GGKVNGKPIE VVYADHQNKA DIAASKAREW XDRGGLDLLV DATA SEQUENCE GGTNSATALS XNQVAAEKKK VYINIGAGAD TLTNEQCTPY TVHYAYDTXA DATA SEQUENCE LAKGTGSAVV KQGGKTWFFL TADYAFGKAL EKNTADVVKA NGGKVLGEVR DATA SEQUENCE HPLSASDFSS FLLQAQSSKA QILGLANAGG DTVNAIKAAK EFGITKTXKL DATA SEQUENCE AALLXFINDV HALGLETTQG LVLTDSWYWN RDQASRQWAQ RYFAKXKKXP DATA SEQUENCE SSLQAADYSS VTTYLKAVQA AGSTDSDKVX AQLKKXKIDD FYAKGYIRTD DATA SEQUENCE GSXIHDXYLX EVKKPSESKE PWDYYKVVAT IPGEQAFTTK QETRCALWK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.900 174.900 -0.000 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 26 D N 0.673 121.071 120.400 -0.003 0.000 2.366 26 D HA 0.165 4.804 4.640 -0.001 0.000 0.205 26 D C 0.787 177.085 176.300 -0.003 0.000 1.022 26 D CA 1.442 55.440 54.000 -0.003 0.000 0.868 26 D CB 0.773 41.570 40.800 -0.006 0.000 0.953 26 D HN 0.562 nan 8.370 nan 0.000 0.514 27 S N -0.510 115.186 115.700 -0.007 0.000 2.595 27 S HA 0.484 4.953 4.470 -0.001 0.000 0.281 27 S C -0.670 173.927 174.600 -0.005 0.000 1.117 27 S CA -0.803 57.391 58.200 -0.009 0.000 0.873 27 S CB 2.517 65.704 63.200 -0.023 0.000 1.108 27 S HN -0.196 nan 8.310 nan 0.000 0.477 28 V N 2.154 122.069 119.914 0.002 0.000 2.385 28 V HA 0.450 4.569 4.120 -0.001 0.000 0.269 28 V C 0.185 176.271 176.094 -0.013 0.000 1.043 28 V CA -0.362 61.948 62.300 0.017 0.000 0.906 28 V CB 0.750 32.598 31.823 0.042 0.000 0.995 28 V HN 0.908 nan 8.190 nan 0.000 0.467 29 K N 5.909 126.287 120.400 -0.036 0.000 2.265 29 K HA 0.607 4.926 4.320 -0.001 0.000 0.267 29 K C -0.998 175.519 176.600 -0.139 0.000 0.994 29 K CA -0.518 55.707 56.287 -0.103 0.000 0.860 29 K CB 0.987 33.405 32.500 -0.136 0.000 1.099 29 K HN 0.609 nan 8.250 nan 0.000 0.448 30 I N 3.263 123.732 120.570 -0.169 0.000 2.354 30 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 30 I C 0.381 176.367 176.117 -0.217 0.000 0.989 30 I CA -0.787 60.396 61.300 -0.194 0.000 1.188 30 I CB 1.951 39.842 38.000 -0.182 0.000 1.342 30 I HN 0.710 nan 8.210 nan 0.000 0.457 31 G N 5.586 114.284 108.800 -0.170 0.000 2.461 31 G HA2 0.610 4.569 3.960 -0.001 0.000 0.323 31 G HA3 0.610 4.569 3.960 -0.001 0.000 0.323 31 G C -1.657 173.410 174.900 0.279 0.000 1.229 31 G CA -0.281 44.695 45.100 -0.207 0.000 0.941 31 G HN 0.347 nan 8.290 nan 0.000 0.477 32 F N 3.018 123.090 119.950 0.204 0.000 2.493 32 F HA 0.713 5.239 4.527 -0.001 0.000 0.329 32 F C -0.771 175.240 175.800 0.352 0.000 1.126 32 F CA -1.994 56.143 58.000 0.229 0.000 0.937 32 F CB 1.457 40.529 39.000 0.121 0.000 1.146 32 F HN 0.277 nan 8.300 nan 0.000 0.442 33 I N 5.939 126.447 120.570 -0.103 0.000 2.439 33 I HA 0.472 4.642 4.170 -0.001 0.000 0.285 33 I C -0.286 175.550 176.117 -0.468 0.000 1.021 33 I CA -0.343 60.830 61.300 -0.210 0.000 1.091 33 I CB 2.004 39.998 38.000 -0.009 0.000 1.242 33 I HN 0.621 nan 8.210 nan 0.000 0.439 34 T N 2.818 116.940 114.554 -0.719 0.000 2.739 34 T HA 0.221 4.570 4.350 -0.001 0.000 0.303 34 T C -1.357 172.742 174.700 -1.002 0.000 1.389 34 T CA -0.412 61.206 62.100 -0.804 0.000 1.001 34 T CB 2.048 70.489 68.868 -0.711 0.000 1.436 34 T HN 0.648 nan 8.240 nan 0.000 0.500 38 G N 2.282 111.091 108.800 0.015 0.000 3.039 38 G HA2 0.596 4.555 3.960 -0.001 0.000 0.159 38 G HA3 0.596 4.555 3.960 -0.001 0.000 0.159 38 G C 0.841 175.721 174.900 -0.034 0.000 1.284 38 G CA -0.322 44.769 45.100 -0.015 0.000 0.996 38 G HN 0.797 nan 8.290 nan 0.000 0.592 39 L N -2.321 118.814 121.223 -0.146 0.000 2.456 39 L HA 0.224 4.563 4.340 -0.001 0.000 0.224 39 L C 1.343 178.145 176.870 -0.112 0.000 1.148 39 L CA 1.129 55.865 54.840 -0.174 0.000 0.825 39 L CB -0.285 41.598 42.059 -0.294 0.000 0.937 39 L HN 0.318 nan 8.230 nan 0.000 0.450 40 Y N 0.144 120.499 120.300 0.093 0.000 2.507 40 Y HA 0.483 5.032 4.550 -0.002 0.000 0.254 40 Y C 2.396 178.324 175.900 0.046 0.000 1.171 40 Y CA -0.504 57.640 58.100 0.074 0.000 1.238 40 Y CB -0.326 38.179 38.460 0.074 0.000 1.148 40 Y HN 0.179 nan 8.280 nan 0.000 0.525 41 A N 0.029 122.946 122.820 0.163 0.000 1.930 41 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 41 A C 1.856 179.511 177.584 0.118 0.000 1.175 41 A CA 2.029 54.133 52.037 0.112 0.000 0.627 41 A CB -0.326 18.719 19.000 0.076 0.000 0.815 41 A HN 0.243 nan 8.150 nan 0.000 0.443 42 D N 0.208 120.691 120.400 0.137 0.000 2.149 42 D HA -0.105 4.534 4.640 -0.001 0.000 0.201 42 D C 1.898 178.282 176.300 0.140 0.000 0.972 42 D CA 1.594 55.682 54.000 0.146 0.000 0.835 42 D CB -0.366 40.541 40.800 0.178 0.000 0.966 42 D HN 0.732 nan 8.370 nan 0.000 0.476 43 I N -2.301 118.335 120.570 0.110 0.000 2.928 43 I HA 0.045 4.215 4.170 -0.001 0.000 0.266 43 I C 1.159 177.241 176.117 -0.058 0.000 1.234 43 I CA 0.875 62.169 61.300 -0.009 0.000 1.483 43 I CB 0.190 38.057 38.000 -0.223 0.000 1.097 43 I HN -0.230 nan 8.210 nan 0.000 0.455 44 D N 0.016 120.436 120.400 0.033 0.000 2.640 44 D HA 0.373 5.012 4.640 -0.001 0.000 0.120 44 D C 1.159 177.554 176.300 0.159 0.000 1.354 44 D CA 1.210 55.264 54.000 0.090 0.000 1.528 44 D CB -0.040 40.809 40.800 0.083 0.000 1.963 44 D HN 0.250 nan 8.370 nan 0.000 0.191 45 G N 0.181 109.074 108.800 0.156 0.000 2.594 45 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.297 45 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.297 45 G C 0.983 175.986 174.900 0.172 0.000 1.273 45 G CA 1.974 47.146 45.100 0.120 0.000 0.974 45 G HN 0.647 nan 8.290 nan 0.000 0.552 46 Q N 0.244 120.098 119.800 0.089 0.000 2.135 46 Q HA -0.031 4.309 4.340 -0.001 0.000 0.204 46 Q C 3.082 179.109 176.000 0.045 0.000 0.981 46 Q CA 2.740 58.564 55.803 0.035 0.000 0.856 46 Q CB -1.188 27.541 28.738 -0.014 0.000 0.902 46 Q HN 2.016 nan 8.270 nan 0.000 0.425 47 G N -0.334 108.523 108.800 0.096 0.000 2.422 47 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.218 47 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.218 47 G C 1.525 176.559 174.900 0.223 0.000 1.146 47 G CA 0.779 45.982 45.100 0.171 0.000 0.769 47 G HN 0.697 nan 8.290 nan 0.000 0.547 48 G N 0.754 109.661 108.800 0.179 0.000 2.402 48 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.216 48 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.216 48 G C 1.730 176.520 174.900 -0.183 0.000 1.162 48 G CA 1.012 46.143 45.100 0.053 0.000 0.777 48 G HN 0.405 nan 8.290 nan 0.000 0.539 49 L N 0.647 121.854 121.223 -0.028 0.000 2.017 49 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 49 L C 2.516 179.310 176.870 -0.127 0.000 1.073 49 L CA 2.342 57.110 54.840 -0.120 0.000 0.745 49 L CB -0.524 41.513 42.059 -0.037 0.000 0.894 49 L HN 0.227 nan 8.230 nan 0.000 0.432 50 E N 0.006 120.165 120.200 -0.068 0.000 2.085 50 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 50 E C 2.043 178.660 176.600 0.029 0.000 0.994 50 E CA 1.485 57.847 56.400 -0.063 0.000 0.801 50 E CB -0.161 29.464 29.700 -0.124 0.000 0.743 50 E HN 0.610 nan 8.360 nan 0.000 0.453 51 A N 1.022 123.930 122.820 0.146 0.000 1.902 51 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 51 A C 2.393 180.085 177.584 0.181 0.000 1.181 51 A CA 1.346 53.589 52.037 0.343 0.000 0.623 51 A CB -0.631 18.634 19.000 0.442 0.000 0.818 51 A HN 0.301 nan 8.150 nan 0.000 0.443 52 I N -0.349 120.174 120.570 -0.079 0.000 2.179 52 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 52 I C 1.279 177.313 176.117 -0.138 0.000 1.088 52 I CA 1.003 62.181 61.300 -0.203 0.000 1.357 52 I CB -0.289 37.493 38.000 -0.364 0.000 1.051 52 I HN 0.248 nan 8.210 nan 0.000 0.409 56 V N 1.296 121.125 119.914 -0.142 0.000 2.295 56 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 56 V C 3.039 179.159 176.094 0.043 0.000 1.049 56 V CA 2.722 64.993 62.300 -0.048 0.000 1.024 56 V CB -1.134 30.652 31.823 -0.060 0.000 0.648 56 V HN 0.733 nan 8.190 nan 0.000 0.447 57 A N -0.046 122.793 122.820 0.031 0.000 1.902 57 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 57 A C 1.966 179.599 177.584 0.083 0.000 1.181 57 A CA 2.073 54.141 52.037 0.053 0.000 0.623 57 A CB -0.687 18.336 19.000 0.039 0.000 0.818 57 A HN 0.551 nan 8.150 nan 0.000 0.443 58 D N -1.263 119.203 120.400 0.110 0.000 2.178 58 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 58 D C 1.422 177.805 176.300 0.138 0.000 0.980 58 D CA 0.903 54.990 54.000 0.144 0.000 0.842 58 D CB -0.379 40.569 40.800 0.247 0.000 0.948 58 D HN 0.487 nan 8.370 nan 0.000 0.472 59 F N 0.133 120.080 119.950 -0.005 0.000 2.604 59 F HA 0.136 4.662 4.527 -0.002 0.000 0.298 59 F C 1.659 177.457 175.800 -0.003 0.000 1.131 59 F CA 1.220 59.215 58.000 -0.009 0.000 1.457 59 F CB 0.409 39.386 39.000 -0.039 0.000 1.095 59 F HN 0.099 nan 8.300 nan 0.000 0.574 60 G N -0.847 108.003 108.800 0.083 0.000 2.184 60 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.206 60 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.206 60 G C 1.122 176.065 174.900 0.072 0.000 0.995 60 G CA 0.159 45.277 45.100 0.029 0.000 0.651 60 G HN 1.235 nan 8.290 nan 0.000 0.511 61 G N -0.479 108.394 108.800 0.120 0.000 2.184 61 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.264 61 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.264 61 G C 0.257 175.205 174.900 0.080 0.000 0.975 61 G CA 1.741 46.889 45.100 0.079 0.000 0.642 61 G HN 1.930 nan 8.290 nan 0.000 0.536 62 K N -1.920 118.554 120.400 0.124 0.000 2.533 62 K HA 0.870 5.189 4.320 -0.001 0.000 0.272 62 K C -1.527 175.181 176.600 0.180 0.000 0.985 62 K CA -0.935 55.416 56.287 0.106 0.000 0.876 62 K CB 2.884 35.421 32.500 0.062 0.000 1.452 62 K HN 0.858 nan 8.250 nan 0.000 0.439 63 V N 1.241 121.232 119.914 0.128 0.000 2.969 63 V HA 0.286 4.406 4.120 -0.001 0.000 0.304 63 V C -1.293 174.843 176.094 0.071 0.000 1.192 63 V CA -0.631 61.760 62.300 0.151 0.000 0.962 63 V CB 1.651 33.557 31.823 0.139 0.000 1.045 63 V HN 0.937 nan 8.190 nan 0.000 0.428 64 N N 4.038 122.774 118.700 0.061 0.000 2.716 64 N HA -0.197 4.543 4.740 -0.001 0.000 0.250 64 N C 1.044 176.569 175.510 0.025 0.000 1.033 64 N CA 2.087 55.156 53.050 0.031 0.000 0.727 64 N CB -1.224 37.273 38.487 0.016 0.000 0.950 64 N HN 1.944 nan 8.380 nan 0.000 0.541 65 G N -1.641 107.176 108.800 0.029 0.000 2.168 65 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.263 65 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.263 65 G C 0.017 174.929 174.900 0.020 0.000 0.977 65 G CA 1.079 46.191 45.100 0.020 0.000 0.659 65 G HN 0.569 nan 8.290 nan 0.000 0.533 66 K N 1.164 121.579 120.400 0.025 0.000 2.259 66 K HA 0.526 4.845 4.320 -0.001 0.000 0.252 66 K C -2.456 174.159 176.600 0.025 0.000 0.936 66 K CA -2.196 54.103 56.287 0.020 0.000 0.810 66 K CB 2.631 35.141 32.500 0.016 0.000 1.143 66 K HN -0.003 nan 8.250 nan 0.000 0.427 67 P HA 0.075 nan 4.420 nan 0.000 0.269 67 P C -0.606 176.700 177.300 0.011 0.000 1.209 67 P CA 0.050 63.160 63.100 0.016 0.000 0.776 67 P CB 0.581 32.285 31.700 0.006 0.000 0.876 68 I N 2.284 122.862 120.570 0.013 0.000 2.331 68 I HA 0.225 4.394 4.170 -0.001 0.000 0.292 68 I C 0.919 177.022 176.117 -0.022 0.000 0.998 68 I CA -0.156 61.142 61.300 -0.003 0.000 1.267 68 I CB 0.664 38.663 38.000 -0.002 0.000 1.386 68 I HN 0.208 nan 8.210 nan 0.000 0.476 69 E N 5.189 125.363 120.200 -0.043 0.000 2.183 69 E HA 0.537 4.886 4.350 -0.001 0.000 0.271 69 E C -1.261 175.284 176.600 -0.091 0.000 0.919 69 E CA -0.802 55.562 56.400 -0.060 0.000 0.781 69 E CB 2.868 32.525 29.700 -0.072 0.000 1.140 69 E HN 0.243 nan 8.360 nan 0.000 0.402 70 V N 3.438 123.308 119.914 -0.073 0.000 2.417 70 V HA 0.328 4.447 4.120 -0.001 0.000 0.291 70 V C -0.040 176.015 176.094 -0.066 0.000 1.024 70 V CA -0.697 61.559 62.300 -0.074 0.000 0.861 70 V CB 1.367 33.172 31.823 -0.031 0.000 0.985 70 V HN 0.500 nan 8.190 nan 0.000 0.436 71 V N 3.562 123.359 119.914 -0.196 0.000 2.919 71 V HA 0.901 5.020 4.120 -0.001 0.000 0.316 71 V C -0.993 175.059 176.094 -0.070 0.000 1.077 71 V CA -0.750 61.383 62.300 -0.277 0.000 0.977 71 V CB 1.730 33.111 31.823 -0.738 0.000 1.039 71 V HN 0.910 nan 8.190 nan 0.000 0.441 72 Y N 0.535 120.870 120.300 0.059 0.000 2.625 72 Y HA 1.002 5.552 4.550 -0.001 0.000 0.338 72 Y C -0.606 175.543 175.900 0.415 0.000 1.123 72 Y CA -0.847 57.440 58.100 0.311 0.000 1.046 72 Y CB 1.381 39.981 38.460 0.234 0.000 1.299 72 Y HN 1.251 nan 8.280 nan 0.000 0.464 73 A N 1.315 124.373 122.820 0.396 0.000 2.574 73 A HA 0.505 4.825 4.320 -0.001 0.000 0.297 73 A C -2.154 175.452 177.584 0.036 0.000 1.062 73 A CA -0.660 51.456 52.037 0.132 0.000 0.686 73 A CB 1.592 20.575 19.000 -0.027 0.000 1.285 73 A HN 0.777 nan 8.150 nan 0.000 0.403 74 D N 0.735 121.140 120.400 0.009 0.000 2.313 74 D HA 0.339 4.978 4.640 -0.001 0.000 0.239 74 D C 0.942 177.212 176.300 -0.050 0.000 1.142 74 D CA -0.081 53.879 54.000 -0.067 0.000 0.847 74 D CB 0.689 41.487 40.800 -0.004 0.000 1.082 74 D HN 0.608 nan 8.370 nan 0.000 0.480 75 H N 2.786 121.825 119.070 -0.052 0.000 2.555 75 H HA 0.117 4.673 4.556 -0.001 0.000 0.269 75 H C 0.463 175.769 175.328 -0.036 0.000 0.988 75 H CA 0.450 56.462 56.048 -0.060 0.000 1.178 75 H CB -0.447 29.276 29.762 -0.065 0.000 1.373 75 H HN 0.492 nan 8.280 nan 0.000 0.588 76 Q N 0.308 120.233 119.800 0.207 0.000 2.461 76 Q HA -0.279 4.060 4.340 -0.001 0.000 0.273 76 Q C -0.580 175.521 176.000 0.169 0.000 1.163 76 Q CA 0.541 56.427 55.803 0.139 0.000 0.929 76 Q CB -1.518 27.255 28.738 0.059 0.000 1.334 76 Q HN 0.718 nan 8.270 nan 0.000 0.499 77 N N -0.687 118.235 118.700 0.370 0.000 2.735 77 N HA -0.148 4.592 4.740 -0.001 0.000 0.248 77 N C -1.117 174.350 175.510 -0.071 0.000 1.083 77 N CA 1.340 54.437 53.050 0.077 0.000 0.703 77 N CB -0.271 38.240 38.487 0.039 0.000 1.005 77 N HN 0.279 nan 8.380 nan 0.000 0.550 78 K N 0.023 120.370 120.400 -0.088 0.000 2.394 78 K HA 0.529 4.848 4.320 -0.001 0.000 0.260 78 K C 0.968 177.482 176.600 -0.143 0.000 0.967 78 K CA -0.155 56.078 56.287 -0.090 0.000 0.855 78 K CB 1.488 33.964 32.500 -0.040 0.000 1.101 78 K HN 0.088 nan 8.250 nan 0.000 0.433 79 A N 2.701 125.446 122.820 -0.125 0.000 1.940 79 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 79 A C 1.531 179.055 177.584 -0.099 0.000 1.176 79 A CA 2.151 54.117 52.037 -0.118 0.000 0.631 79 A CB -0.304 18.657 19.000 -0.064 0.000 0.814 79 A HN 0.771 nan 8.150 nan 0.000 0.446 80 D N 0.362 120.715 120.400 -0.078 0.000 2.144 80 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 80 D C 1.717 177.965 176.300 -0.087 0.000 0.978 80 D CA 1.256 55.211 54.000 -0.074 0.000 0.833 80 D CB -0.726 40.040 40.800 -0.057 0.000 0.961 80 D HN 0.513 nan 8.370 nan 0.000 0.470 81 I N 0.994 121.517 120.570 -0.079 0.000 2.226 81 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 81 I C 2.687 178.733 176.117 -0.117 0.000 1.100 81 I CA 1.199 62.448 61.300 -0.084 0.000 1.374 81 I CB -0.342 37.632 38.000 -0.043 0.000 1.057 81 I HN 0.059 nan 8.210 nan 0.000 0.413 82 A N 0.775 123.536 122.820 -0.099 0.000 1.877 82 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 82 A C 2.540 180.023 177.584 -0.169 0.000 1.186 82 A CA 1.917 53.890 52.037 -0.106 0.000 0.620 82 A CB -0.847 18.099 19.000 -0.090 0.000 0.822 82 A HN 0.426 nan 8.150 nan 0.000 0.443 83 A N -0.879 121.852 122.820 -0.149 0.000 1.898 83 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 83 A C 2.497 179.979 177.584 -0.169 0.000 1.181 83 A CA 2.130 54.075 52.037 -0.153 0.000 0.620 83 A CB -0.988 17.940 19.000 -0.119 0.000 0.819 83 A HN 0.617 nan 8.150 nan 0.000 0.442 84 S N -0.397 115.206 115.700 -0.161 0.000 2.359 84 S HA -0.230 4.239 4.470 -0.001 0.000 0.224 84 S C 2.155 176.605 174.600 -0.250 0.000 1.035 84 S CA 2.163 60.263 58.200 -0.167 0.000 1.018 84 S CB -0.289 62.829 63.200 -0.136 0.000 0.876 84 S HN 0.476 nan 8.310 nan 0.000 0.448 85 K N 1.516 121.705 120.400 -0.351 0.000 2.026 85 K HA 0.165 4.485 4.320 -0.001 0.000 0.208 85 K C 2.108 178.256 176.600 -0.753 0.000 1.048 85 K CA 1.558 57.459 56.287 -0.643 0.000 0.929 85 K CB -1.083 30.948 32.500 -0.782 0.000 0.713 85 K HN 0.351 nan 8.250 nan 0.000 0.439 86 A N 1.013 123.543 122.820 -0.484 0.000 1.883 86 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 86 A C 2.273 179.778 177.584 -0.132 0.000 1.186 86 A CA 2.056 53.939 52.037 -0.256 0.000 0.624 86 A CB -0.697 18.193 19.000 -0.183 0.000 0.822 86 A HN 0.445 nan 8.150 nan 0.000 0.444 87 R N -0.291 120.117 120.500 -0.153 0.000 2.073 87 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 87 R C 2.278 178.545 176.300 -0.056 0.000 1.134 87 R CA 1.856 57.900 56.100 -0.093 0.000 0.952 87 R CB -0.387 29.855 30.300 -0.097 0.000 0.850 87 R HN 0.705 nan 8.270 nan 0.000 0.433 88 E N -0.211 119.930 120.200 -0.097 0.000 2.058 88 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 88 E C 0.004 176.666 176.600 0.104 0.000 0.997 88 E CA 0.801 57.179 56.400 -0.037 0.000 0.801 88 E CB -0.109 29.533 29.700 -0.097 0.000 0.746 88 E HN 0.207 nan 8.360 nan 0.000 0.450 92 R N 0.102 120.632 120.500 0.050 0.000 2.531 92 R HA 0.407 4.747 4.340 -0.001 0.000 0.316 92 R C 1.280 177.615 176.300 0.058 0.000 0.955 92 R CA 0.581 56.708 56.100 0.046 0.000 1.120 92 R CB 1.726 32.054 30.300 0.046 0.000 1.361 92 R HN 0.041 nan 8.270 nan 0.000 0.534 93 G N -0.373 108.475 108.800 0.081 0.000 3.228 93 G HA2 0.246 4.205 3.960 -0.001 0.000 0.245 93 G HA3 0.246 4.205 3.960 -0.001 0.000 0.245 93 G C 0.766 175.667 174.900 0.001 0.000 1.051 93 G CA 0.221 45.353 45.100 0.054 0.000 0.809 93 G HN 0.272 nan 8.290 nan 0.000 0.531 94 G N 0.201 109.011 108.800 0.017 0.000 2.249 94 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.273 94 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.273 94 G C 0.302 175.196 174.900 -0.009 0.000 1.036 94 G CA 0.297 45.398 45.100 0.001 0.000 0.824 94 G HN 0.695 nan 8.290 nan 0.000 0.504 95 L N 0.132 121.360 121.223 0.008 0.000 2.499 95 L HA 0.350 4.689 4.340 -0.001 0.000 0.273 95 L C 1.085 177.959 176.870 0.006 0.000 1.195 95 L CA 0.803 55.639 54.840 -0.006 0.000 0.882 95 L CB 0.600 42.702 42.059 0.072 0.000 1.133 95 L HN 0.227 nan 8.230 nan 0.000 0.483 96 D N 3.053 123.446 120.400 -0.012 0.000 2.463 96 D HA 0.120 4.760 4.640 -0.001 0.000 0.237 96 D C -0.365 175.917 176.300 -0.029 0.000 1.013 96 D CA 0.452 54.473 54.000 0.035 0.000 0.910 96 D CB 0.596 41.455 40.800 0.098 0.000 1.080 96 D HN 0.288 nan 8.370 nan 0.000 0.498 97 L N 1.294 122.397 121.223 -0.201 0.000 2.385 97 L HA 0.439 4.779 4.340 -0.001 0.000 0.273 97 L C -1.691 175.098 176.870 -0.135 0.000 0.990 97 L CA -0.901 53.718 54.840 -0.370 0.000 0.821 97 L CB 2.148 43.600 42.059 -1.011 0.000 1.279 97 L HN -0.236 nan 8.230 nan 0.000 0.412 98 L N 6.091 127.324 121.223 0.016 0.000 2.265 98 L HA 0.624 4.964 4.340 -0.001 0.000 0.289 98 L C -1.077 175.928 176.870 0.225 0.000 1.033 98 L CA -0.190 54.763 54.840 0.188 0.000 0.814 98 L CB 1.536 43.743 42.059 0.247 0.000 1.203 98 L HN 0.439 nan 8.230 nan 0.000 0.423 99 V N 5.126 125.171 119.914 0.219 0.000 2.350 99 V HA 0.594 4.713 4.120 -0.001 0.000 0.276 99 V C 0.828 177.150 176.094 0.381 0.000 1.028 99 V CA -0.387 62.041 62.300 0.214 0.000 0.860 99 V CB 0.998 32.918 31.823 0.161 0.000 0.990 99 V HN 0.905 nan 8.190 nan 0.000 0.453 100 G N 3.178 112.152 108.800 0.291 0.000 2.325 100 G HA2 0.566 4.525 3.960 -0.001 0.000 0.298 100 G HA3 0.566 4.525 3.960 -0.001 0.000 0.298 100 G C 0.411 175.465 174.900 0.257 0.000 1.134 100 G CA 0.260 45.557 45.100 0.329 0.000 0.876 100 G HN 0.922 nan 8.290 nan 0.000 0.452 101 G N 0.822 109.738 108.800 0.193 0.000 2.975 101 G HA2 0.544 4.504 3.960 -0.001 0.000 0.159 101 G HA3 0.544 4.504 3.960 -0.001 0.000 0.159 101 G C 0.691 175.697 174.900 0.176 0.000 1.525 101 G CA 0.387 45.591 45.100 0.173 0.000 1.075 101 G HN 0.924 nan 8.290 nan 0.000 0.574 102 T N -1.313 113.329 114.554 0.147 0.000 2.828 102 T HA 0.383 4.732 4.350 -0.001 0.000 0.290 102 T C 0.132 174.982 174.700 0.251 0.000 1.019 102 T CA 0.248 62.413 62.100 0.110 0.000 1.031 102 T CB 1.063 69.932 68.868 0.000 0.000 1.001 102 T HN 1.133 nan 8.240 nan 0.000 0.531 103 N N 0.102 118.875 118.700 0.122 0.000 3.596 103 N HA -0.163 4.576 4.740 -0.001 0.000 0.265 103 N C 0.572 176.217 175.510 0.226 0.000 1.939 103 N CA 0.594 53.798 53.050 0.256 0.000 2.197 103 N CB -0.990 37.651 38.487 0.256 0.000 0.622 103 N HN 0.654 nan 8.380 nan 0.000 0.510 104 S N 2.094 117.970 115.700 0.293 0.000 2.423 104 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 104 S C 1.939 176.642 174.600 0.171 0.000 1.014 104 S CA 1.225 59.541 58.200 0.194 0.000 0.965 104 S CB -0.026 63.278 63.200 0.173 0.000 0.785 104 S HN 0.759 nan 8.310 nan 0.000 0.495 105 A N 1.690 124.669 122.820 0.265 0.000 1.902 105 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 105 A C 2.459 180.068 177.584 0.040 0.000 1.181 105 A CA 2.119 54.254 52.037 0.162 0.000 0.623 105 A CB -1.426 17.699 19.000 0.208 0.000 0.818 105 A HN 0.627 nan 8.150 nan 0.000 0.443 106 T N -2.234 112.304 114.554 -0.028 0.000 2.821 106 T HA 0.083 4.432 4.350 -0.001 0.000 0.267 106 T C 1.926 176.625 174.700 -0.002 0.000 1.046 106 T CA 1.663 63.692 62.100 -0.118 0.000 1.139 106 T CB -0.561 68.062 68.868 -0.409 0.000 0.871 106 T HN 0.563 nan 8.240 nan 0.000 0.454 107 A N 1.665 124.531 122.820 0.078 0.000 1.902 107 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 107 A C 2.458 180.117 177.584 0.125 0.000 1.181 107 A CA 1.476 53.612 52.037 0.164 0.000 0.623 107 A CB -0.891 18.184 19.000 0.125 0.000 0.818 107 A HN 0.562 nan 8.150 nan 0.000 0.443 108 L N 0.425 121.683 121.223 0.059 0.000 2.109 108 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 108 L C 2.046 178.906 176.870 -0.017 0.000 1.086 108 L CA 0.659 55.516 54.840 0.028 0.000 0.760 108 L CB -0.558 41.515 42.059 0.024 0.000 0.910 108 L HN 0.557 nan 8.230 nan 0.000 0.437 112 Q N 0.862 120.606 119.800 -0.095 0.000 2.084 112 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 112 Q C 1.302 177.250 176.000 -0.087 0.000 0.978 112 Q CA 2.339 58.104 55.803 -0.063 0.000 0.844 112 Q CB 0.057 28.764 28.738 -0.051 0.000 0.898 112 Q HN 0.264 nan 8.270 nan 0.000 0.426 113 V N 0.945 120.779 119.914 -0.133 0.000 2.295 113 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 113 V C 2.382 178.392 176.094 -0.141 0.000 1.049 113 V CA 1.796 64.017 62.300 -0.133 0.000 1.024 113 V CB -1.183 30.549 31.823 -0.153 0.000 0.648 113 V HN 0.543 nan 8.190 nan 0.000 0.447 114 A N 0.025 122.730 122.820 -0.191 0.000 1.908 114 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 114 A C 2.415 179.935 177.584 -0.106 0.000 1.181 114 A CA 2.207 54.157 52.037 -0.145 0.000 0.627 114 A CB -0.771 18.140 19.000 -0.149 0.000 0.818 114 A HN 0.579 nan 8.150 nan 0.000 0.445 115 A N -0.329 122.469 122.820 -0.036 0.000 1.898 115 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 115 A C 1.918 179.468 177.584 -0.056 0.000 1.181 115 A CA 1.622 53.679 52.037 0.033 0.000 0.620 115 A CB -0.513 18.544 19.000 0.094 0.000 0.819 115 A HN 0.622 nan 8.150 nan 0.000 0.442 116 E N -0.289 119.873 120.200 -0.063 0.000 2.077 116 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 116 E C 1.421 177.957 176.600 -0.106 0.000 0.989 116 E CA 1.165 57.526 56.400 -0.065 0.000 0.800 116 E CB -0.017 29.650 29.700 -0.056 0.000 0.746 116 E HN 0.281 nan 8.360 nan 0.000 0.452 117 K N 0.483 120.800 120.400 -0.139 0.000 2.444 117 K HA 0.066 4.385 4.320 -0.001 0.000 0.193 117 K C -0.128 176.325 176.600 -0.246 0.000 1.024 117 K CA 0.172 56.371 56.287 -0.147 0.000 1.077 117 K CB 0.316 32.751 32.500 -0.109 0.000 0.833 117 K HN 0.056 nan 8.250 nan 0.000 0.517 118 K N 1.647 121.777 120.400 -0.450 0.000 3.244 118 K HA -0.148 4.172 4.320 -0.001 0.000 0.270 118 K C -0.602 175.602 176.600 -0.659 0.000 1.016 118 K CA 0.693 56.385 56.287 -0.992 0.000 0.754 118 K CB -0.811 31.298 32.500 -0.652 0.000 1.326 118 K HN -0.011 nan 8.250 nan 0.000 0.465 119 K N 0.517 120.676 120.400 -0.402 0.000 2.316 119 K HA 0.363 4.683 4.320 -0.001 0.000 0.251 119 K C 0.105 176.748 176.600 0.072 0.000 0.934 119 K CA -0.919 55.308 56.287 -0.101 0.000 0.802 119 K CB 1.997 34.468 32.500 -0.049 0.000 1.171 119 K HN -0.028 nan 8.250 nan 0.000 0.426 120 V N 3.173 123.185 119.914 0.163 0.000 2.529 120 V HA -0.038 4.081 4.120 -0.001 0.000 0.292 120 V C -0.462 175.755 176.094 0.204 0.000 1.028 120 V CA 0.028 62.465 62.300 0.228 0.000 1.074 120 V CB -0.458 31.509 31.823 0.241 0.000 0.958 120 V HN 0.570 nan 8.190 nan 0.000 0.481 121 Y N 6.484 126.827 120.300 0.070 0.000 2.326 121 Y HA 0.632 5.181 4.550 -0.001 0.000 0.329 121 Y C -0.527 175.393 175.900 0.034 0.000 0.973 121 Y CA -1.711 56.411 58.100 0.037 0.000 1.162 121 Y CB 1.339 39.829 38.460 0.050 0.000 1.147 121 Y HN 0.547 nan 8.280 nan 0.000 0.456 122 I N 6.744 127.176 120.570 -0.229 0.000 2.382 122 I HA 0.276 4.446 4.170 -0.001 0.000 0.286 122 I C -0.439 175.429 176.117 -0.415 0.000 1.002 122 I CA -0.701 60.420 61.300 -0.299 0.000 1.135 122 I CB 1.307 39.194 38.000 -0.187 0.000 1.288 122 I HN 0.582 nan 8.210 nan 0.000 0.448 123 N N 5.953 124.370 118.700 -0.472 0.000 2.419 123 N HA 0.330 5.070 4.740 -0.001 0.000 0.277 123 N C 0.049 175.589 175.510 0.048 0.000 1.006 123 N CA -0.180 52.711 53.050 -0.265 0.000 0.923 123 N CB 1.885 40.156 38.487 -0.361 0.000 1.140 123 N HN 0.468 nan 8.380 nan 0.000 0.488 124 I N 2.580 123.205 120.570 0.091 0.000 3.136 124 I HA 0.193 4.362 4.170 -0.001 0.000 0.262 124 I C 2.253 178.524 176.117 0.257 0.000 1.132 124 I CA 0.549 61.944 61.300 0.158 0.000 1.450 124 I CB -0.566 37.470 38.000 0.061 0.000 1.315 124 I HN 0.695 nan 8.210 nan 0.000 0.460 125 G N 0.606 109.544 108.800 0.229 0.000 2.484 125 G HA2 0.183 4.142 3.960 -0.001 0.000 0.218 125 G HA3 0.183 4.142 3.960 -0.001 0.000 0.218 125 G C 0.798 175.864 174.900 0.276 0.000 1.130 125 G CA 0.592 45.835 45.100 0.239 0.000 0.784 125 G HN 0.406 nan 8.290 nan 0.000 0.543 126 A N -0.490 122.452 122.820 0.204 0.000 2.304 126 A HA 0.648 4.967 4.320 -0.001 0.000 0.301 126 A C 1.328 178.973 177.584 0.103 0.000 1.132 126 A CA 0.230 52.355 52.037 0.147 0.000 0.819 126 A CB 1.446 20.515 19.000 0.115 0.000 1.094 126 A HN 0.334 nan 8.150 nan 0.000 0.492 127 G N 0.433 109.310 108.800 0.128 0.000 2.762 127 G HA2 0.394 4.353 3.960 -0.001 0.000 0.209 127 G HA3 0.394 4.353 3.960 -0.001 0.000 0.209 127 G C 0.775 175.837 174.900 0.270 0.000 1.134 127 G CA 0.750 45.883 45.100 0.054 0.000 0.781 127 G HN 1.313 nan 8.290 nan 0.000 0.528 128 A N 2.036 125.020 122.820 0.273 0.000 2.548 128 A HA 0.299 4.619 4.320 -0.001 0.000 0.247 128 A C 1.508 179.177 177.584 0.141 0.000 1.067 128 A CA 0.595 52.726 52.037 0.157 0.000 0.757 128 A CB 0.239 19.285 19.000 0.077 0.000 0.996 128 A HN 0.373 nan 8.150 nan 0.000 0.504 129 D N 2.700 123.172 120.400 0.119 0.000 2.378 129 D HA -0.128 4.511 4.640 -0.001 0.000 0.222 129 D C 1.204 177.551 176.300 0.078 0.000 0.980 129 D CA 1.464 55.544 54.000 0.134 0.000 0.907 129 D CB -0.875 39.990 40.800 0.109 0.000 0.899 129 D HN 0.457 nan 8.370 nan 0.000 0.527 130 T N 1.205 115.780 114.554 0.035 0.000 2.721 130 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 130 T C 2.047 176.753 174.700 0.009 0.000 1.038 130 T CA 0.954 63.063 62.100 0.016 0.000 1.145 130 T CB -0.360 68.509 68.868 0.000 0.000 0.858 130 T HN 0.223 nan 8.240 nan 0.000 0.459 131 L N 1.230 122.434 121.223 -0.032 0.000 2.261 131 L HA -0.071 4.268 4.340 -0.001 0.000 0.216 131 L C 2.336 179.191 176.870 -0.024 0.000 1.114 131 L CA 1.382 56.172 54.840 -0.083 0.000 0.777 131 L CB -0.611 41.238 42.059 -0.350 0.000 0.910 131 L HN 0.456 nan 8.230 nan 0.000 0.440 132 T N -5.707 108.866 114.554 0.032 0.000 3.200 132 T HA 0.260 4.609 4.350 -0.001 0.000 0.284 132 T C 0.716 175.465 174.700 0.082 0.000 1.009 132 T CA -0.520 61.609 62.100 0.048 0.000 0.907 132 T CB 0.206 69.107 68.868 0.055 0.000 1.120 132 T HN 0.104 nan 8.240 nan 0.000 0.534 133 N N 1.439 120.182 118.700 0.073 0.000 2.504 133 N HA 0.206 4.945 4.740 -0.001 0.000 0.115 133 N C 0.825 176.370 175.510 0.058 0.000 1.699 133 N CA -0.083 53.016 53.050 0.082 0.000 1.209 133 N CB 0.174 38.705 38.487 0.074 0.000 0.989 133 N HN 0.057 nan 8.380 nan 0.000 0.366 134 E N 1.368 121.591 120.200 0.038 0.000 2.160 134 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 134 E C 0.487 177.104 176.600 0.028 0.000 0.991 134 E CA 1.329 57.745 56.400 0.027 0.000 0.810 134 E CB 0.000 29.707 29.700 0.012 0.000 0.742 134 E HN 0.368 nan 8.360 nan 0.000 0.466 135 Q N -0.050 119.768 119.800 0.029 0.000 2.182 135 Q HA 0.177 4.516 4.340 -0.001 0.000 0.270 135 Q C -0.513 175.511 176.000 0.040 0.000 0.861 135 Q CA -0.396 55.425 55.803 0.030 0.000 1.098 135 Q CB 0.436 29.187 28.738 0.022 0.000 1.188 135 Q HN 0.321 nan 8.270 nan 0.000 0.464 136 C N 0.241 119.568 119.300 0.045 0.000 2.676 136 C HA 0.659 5.119 4.460 -0.001 0.000 0.416 136 C C 0.906 175.927 174.990 0.053 0.000 1.299 136 C CA -0.249 58.796 59.018 0.045 0.000 2.048 136 C CB 0.236 28.006 27.740 0.049 0.000 2.713 136 C HN 0.462 nan 8.230 nan 0.000 0.624 137 T N -0.442 114.145 114.554 0.056 0.000 2.883 137 T HA 0.675 5.024 4.350 -0.001 0.000 0.296 137 T C -2.490 172.217 174.700 0.011 0.000 1.117 137 T CA -1.147 60.999 62.100 0.076 0.000 1.006 137 T CB 1.797 70.758 68.868 0.155 0.000 1.191 137 T HN 0.401 nan 8.240 nan 0.000 0.508 138 P HA 0.186 nan 4.420 nan 0.000 0.242 138 P C -0.146 176.835 177.300 -0.532 0.000 1.197 138 P CA 0.430 63.344 63.100 -0.310 0.000 0.765 138 P CB -0.237 31.190 31.700 -0.455 0.000 0.936 139 Y N -1.803 118.529 120.300 0.053 0.000 2.612 139 Y HA 0.262 4.811 4.550 -0.001 0.000 0.250 139 Y C 0.506 176.468 175.900 0.104 0.000 1.175 139 Y CA -0.110 58.035 58.100 0.075 0.000 1.205 139 Y CB 0.023 38.531 38.460 0.079 0.000 1.201 139 Y HN -0.253 nan 8.280 nan 0.000 0.532 140 T N 1.159 115.802 114.554 0.148 0.000 2.797 140 T HA 0.610 4.960 4.350 -0.001 0.000 0.279 140 T C -0.561 174.143 174.700 0.007 0.000 0.991 140 T CA -0.523 61.644 62.100 0.111 0.000 0.979 140 T CB 1.970 70.910 68.868 0.121 0.000 0.943 140 T HN -0.258 nan 8.240 nan 0.000 0.444 141 V N 3.077 122.964 119.914 -0.045 0.000 2.540 141 V HA 0.349 4.468 4.120 -0.001 0.000 0.302 141 V C -0.463 175.624 176.094 -0.012 0.000 1.035 141 V CA -0.882 61.405 62.300 -0.022 0.000 0.873 141 V CB 1.608 33.449 31.823 0.030 0.000 0.992 141 V HN 0.920 nan 8.190 nan 0.000 0.428 142 H N 3.314 122.319 119.070 -0.109 0.000 2.623 142 H HA 0.298 4.853 4.556 -0.001 0.000 0.299 142 H C -0.290 175.006 175.328 -0.053 0.000 1.052 142 H CA -0.390 55.599 56.048 -0.099 0.000 1.231 142 H CB 0.977 30.672 29.762 -0.112 0.000 1.389 142 H HN 0.776 nan 8.280 nan 0.000 0.469 143 Y N 3.589 123.869 120.300 -0.033 0.000 2.343 143 Y HA 0.117 4.666 4.550 -0.001 0.000 0.294 143 Y C 1.820 177.703 175.900 -0.028 0.000 1.122 143 Y CA 1.430 59.473 58.100 -0.095 0.000 1.173 143 Y CB 0.473 38.857 38.460 -0.126 0.000 1.077 143 Y HN 0.652 nan 8.280 nan 0.000 0.542 144 A N -1.220 121.739 122.820 0.232 0.000 1.944 144 A HA 0.257 4.576 4.320 -0.001 0.000 0.207 144 A C -0.551 177.441 177.584 0.678 0.000 1.265 144 A CA 1.046 53.379 52.037 0.492 0.000 0.712 144 A CB -0.179 19.140 19.000 0.531 0.000 0.915 144 A HN 0.512 nan 8.150 nan 0.000 0.470 145 Y N -1.489 118.940 120.300 0.215 0.000 2.713 145 Y HA 0.586 5.136 4.550 -0.001 0.000 0.335 145 Y C -1.914 173.998 175.900 0.021 0.000 1.222 145 Y CA -1.738 56.490 58.100 0.213 0.000 1.061 145 Y CB 0.339 38.927 38.460 0.214 0.000 1.314 145 Y HN 0.273 nan 8.280 nan 0.000 0.453 146 D N -1.174 119.225 120.400 -0.002 0.000 2.626 146 D HA 0.489 5.128 4.640 -0.001 0.000 0.278 146 D C -0.501 175.885 176.300 0.145 0.000 1.211 146 D CA -0.246 53.697 54.000 -0.094 0.000 0.903 146 D CB 1.159 41.969 40.800 0.017 0.000 1.408 146 D HN 0.838 nan 8.370 nan 0.000 0.454 150 L N 0.645 121.844 121.223 -0.039 0.000 2.012 150 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 150 L C 3.032 179.890 176.870 -0.021 0.000 1.073 150 L CA 1.813 56.656 54.840 0.005 0.000 0.748 150 L CB -0.626 41.495 42.059 0.102 0.000 0.891 150 L HN 0.537 nan 8.230 nan 0.000 0.431 151 A N 0.210 123.007 122.820 -0.038 0.000 1.877 151 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 151 A C 2.332 179.870 177.584 -0.077 0.000 1.186 151 A CA 1.800 53.800 52.037 -0.061 0.000 0.620 151 A CB -0.399 18.547 19.000 -0.090 0.000 0.822 151 A HN 0.323 nan 8.150 nan 0.000 0.443 152 K N -0.678 119.664 120.400 -0.098 0.000 2.147 152 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 152 K C 2.046 178.587 176.600 -0.097 0.000 1.049 152 K CA 0.941 57.166 56.287 -0.104 0.000 0.936 152 K CB -0.315 32.106 32.500 -0.130 0.000 0.722 152 K HN 0.478 nan 8.250 nan 0.000 0.446 153 G N 0.430 109.167 108.800 -0.104 0.000 2.547 153 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.214 153 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.214 153 G C 1.481 176.357 174.900 -0.039 0.000 1.254 153 G CA 0.997 46.044 45.100 -0.089 0.000 0.817 153 G HN 0.156 nan 8.290 nan 0.000 0.551 154 T N 0.961 115.507 114.554 -0.013 0.000 2.812 154 T HA 0.023 4.372 4.350 -0.001 0.000 0.264 154 T C 2.464 177.233 174.700 0.115 0.000 1.042 154 T CA 1.414 63.541 62.100 0.044 0.000 1.140 154 T CB -0.647 68.257 68.868 0.061 0.000 0.870 154 T HN 0.350 nan 8.240 nan 0.000 0.445 155 G N 1.472 110.320 108.800 0.080 0.000 2.459 155 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 155 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 155 G C 1.897 176.819 174.900 0.036 0.000 1.183 155 G CA 1.245 46.364 45.100 0.030 0.000 0.776 155 G HN 0.502 nan 8.290 nan 0.000 0.552 156 S N 1.203 116.898 115.700 -0.008 0.000 2.370 156 S HA -0.062 4.408 4.470 -0.001 0.000 0.226 156 S C 2.778 177.397 174.600 0.032 0.000 1.033 156 S CA 1.378 59.575 58.200 -0.005 0.000 1.011 156 S CB -0.480 62.702 63.200 -0.030 0.000 0.852 156 S HN 0.629 nan 8.310 nan 0.000 0.457 157 A N 1.123 123.964 122.820 0.036 0.000 1.902 157 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 157 A C 2.368 179.993 177.584 0.069 0.000 1.181 157 A CA 1.540 53.598 52.037 0.035 0.000 0.623 157 A CB -0.882 18.126 19.000 0.014 0.000 0.818 157 A HN 0.346 nan 8.150 nan 0.000 0.443 158 V N -0.376 119.617 119.914 0.132 0.000 2.358 158 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 158 V C 2.567 178.776 176.094 0.192 0.000 1.047 158 V CA 1.892 64.289 62.300 0.161 0.000 1.035 158 V CB -0.713 31.255 31.823 0.242 0.000 0.658 158 V HN 0.364 nan 8.190 nan 0.000 0.452 159 V N -0.352 119.714 119.914 0.254 0.000 2.343 159 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 159 V C 2.409 178.567 176.094 0.106 0.000 1.051 159 V CA 1.976 64.403 62.300 0.211 0.000 1.036 159 V CB -0.683 31.226 31.823 0.143 0.000 0.654 159 V HN 0.464 nan 8.190 nan 0.000 0.451 160 K N -0.345 120.098 120.400 0.071 0.000 2.211 160 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 160 K C 2.040 178.660 176.600 0.034 0.000 1.050 160 K CA 0.787 57.098 56.287 0.040 0.000 0.945 160 K CB -0.106 32.407 32.500 0.022 0.000 0.732 160 K HN 0.318 nan 8.250 nan 0.000 0.451 161 Q N -0.837 118.986 119.800 0.039 0.000 2.365 161 Q HA 0.126 4.466 4.340 -0.001 0.000 0.203 161 Q C 0.666 176.678 176.000 0.019 0.000 0.929 161 Q CA 0.791 56.607 55.803 0.022 0.000 0.948 161 Q CB 1.131 29.876 28.738 0.012 0.000 1.043 161 Q HN 0.483 nan 8.270 nan 0.000 0.505 162 G N -0.367 108.455 108.800 0.036 0.000 2.163 162 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.213 162 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.213 162 G C 0.464 175.383 174.900 0.033 0.000 0.991 162 G CA -0.262 44.857 45.100 0.031 0.000 0.653 162 G HN 0.455 nan 8.290 nan 0.000 0.518 163 G N 0.482 109.311 108.800 0.049 0.000 2.865 163 G HA2 0.495 4.454 3.960 -0.001 0.000 0.292 163 G HA3 0.495 4.454 3.960 -0.001 0.000 0.292 163 G C 0.956 175.970 174.900 0.191 0.000 0.800 163 G CA 0.133 45.241 45.100 0.013 0.000 1.838 163 G HN 0.204 nan 8.290 nan 0.000 0.535 164 K N 0.582 121.068 120.400 0.144 0.000 2.166 164 K HA 0.029 4.348 4.320 -0.001 0.000 0.201 164 K C 1.610 178.391 176.600 0.302 0.000 1.052 164 K CA 0.717 57.130 56.287 0.209 0.000 0.969 164 K CB -0.010 32.557 32.500 0.111 0.000 0.761 164 K HN 0.566 nan 8.250 nan 0.000 0.459 165 T N -1.363 113.307 114.554 0.194 0.000 2.795 165 T HA 0.510 4.859 4.350 -0.001 0.000 0.282 165 T C -0.781 174.010 174.700 0.152 0.000 0.980 165 T CA -0.773 61.452 62.100 0.209 0.000 1.012 165 T CB 0.885 69.815 68.868 0.103 0.000 0.936 165 T HN -0.011 nan 8.240 nan 0.000 0.457 166 W N 2.483 123.755 121.300 -0.047 0.000 2.819 166 W HA 0.709 5.369 4.660 -0.001 0.000 0.337 166 W C -1.161 175.295 176.519 -0.105 0.000 1.077 166 W CA -1.459 55.785 57.345 -0.168 0.000 1.226 166 W CB 1.806 31.053 29.460 -0.354 0.000 1.419 166 W HN 0.731 nan 8.180 nan 0.000 0.502 167 F N 3.053 122.930 119.950 -0.123 0.000 2.529 167 F HA 0.623 5.150 4.527 -0.001 0.000 0.320 167 F C -1.228 174.475 175.800 -0.162 0.000 1.118 167 F CA -1.326 56.639 58.000 -0.058 0.000 0.915 167 F CB 0.858 39.855 39.000 -0.005 0.000 1.161 167 F HN 0.081 nan 8.300 nan 0.000 0.445 168 F N 5.986 125.830 119.950 -0.176 0.000 2.404 168 F HA 0.509 5.035 4.527 -0.001 0.000 0.339 168 F C -0.595 175.234 175.800 0.048 0.000 1.105 168 F CA -0.861 57.140 58.000 0.001 0.000 1.087 168 F CB 1.510 40.479 39.000 -0.051 0.000 1.143 168 F HN 0.258 nan 8.300 nan 0.000 0.491 169 L N 3.305 124.750 121.223 0.370 0.000 2.276 169 L HA 0.557 4.896 4.340 -0.001 0.000 0.286 169 L C -0.554 176.536 176.870 0.366 0.000 1.024 169 L CA 0.152 55.219 54.840 0.378 0.000 0.826 169 L CB 0.834 43.128 42.059 0.391 0.000 1.211 169 L HN 0.552 nan 8.230 nan 0.000 0.422 170 T N 4.783 119.477 114.554 0.233 0.000 2.841 170 T HA 0.696 5.045 4.350 -0.001 0.000 0.285 170 T C -0.107 174.475 174.700 -0.198 0.000 0.991 170 T CA -0.331 61.807 62.100 0.065 0.000 0.966 170 T CB 1.438 70.285 68.868 -0.035 0.000 0.962 170 T HN 0.816 nan 8.240 nan 0.000 0.438 171 A N 2.256 124.952 122.820 -0.206 0.000 2.520 171 A HA 0.255 4.575 4.320 -0.001 0.000 0.245 171 A C 0.583 178.143 177.584 -0.041 0.000 1.072 171 A CA -0.246 51.589 52.037 -0.336 0.000 0.761 171 A CB -0.062 19.139 19.000 0.336 0.000 1.004 171 A HN 0.774 nan 8.150 nan 0.000 0.499 172 D N 2.169 122.540 120.400 -0.048 0.000 2.688 172 D HA 0.388 5.027 4.640 -0.001 0.000 0.228 172 D C -0.564 175.872 176.300 0.228 0.000 1.116 172 D CA 0.568 54.589 54.000 0.035 0.000 1.023 172 D CB -0.715 40.067 40.800 -0.031 0.000 1.100 172 D HN 0.471 nan 8.370 nan 0.000 0.487 173 Y N -1.783 118.513 120.300 -0.007 0.000 2.895 173 Y HA 0.525 5.074 4.550 -0.001 0.000 0.339 173 Y C 0.906 176.839 175.900 0.056 0.000 1.363 173 Y CA -0.821 57.301 58.100 0.037 0.000 1.085 173 Y CB 0.204 38.711 38.460 0.077 0.000 1.500 173 Y HN -0.204 nan 8.280 nan 0.000 0.442 174 A N 0.899 123.659 122.820 -0.100 0.000 1.948 174 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 174 A C 1.815 179.219 177.584 -0.299 0.000 1.177 174 A CA 2.301 54.246 52.037 -0.154 0.000 0.636 174 A CB -1.195 17.795 19.000 -0.018 0.000 0.815 174 A HN 0.915 nan 8.150 nan 0.000 0.449 175 F N 0.996 120.471 119.950 -0.791 0.000 2.075 175 F HA 0.014 4.540 4.527 -0.001 0.000 0.297 175 F C 2.334 177.917 175.800 -0.363 0.000 1.113 175 F CA 1.647 59.322 58.000 -0.540 0.000 1.218 175 F CB -0.909 37.761 39.000 -0.550 0.000 0.984 175 F HN 0.185 nan 8.300 nan 0.000 0.472 176 G N 0.320 108.765 108.800 -0.592 0.000 2.446 176 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 176 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 176 G C 1.750 176.414 174.900 -0.393 0.000 1.168 176 G CA 1.038 45.884 45.100 -0.423 0.000 0.771 176 G HN 0.379 nan 8.290 nan 0.000 0.551 177 K N 0.562 120.776 120.400 -0.311 0.000 2.057 177 K HA 0.050 4.370 4.320 -0.001 0.000 0.207 177 K C 2.953 179.389 176.600 -0.273 0.000 1.049 177 K CA 1.050 57.188 56.287 -0.249 0.000 0.931 177 K CB -0.241 32.157 32.500 -0.170 0.000 0.714 177 K HN 0.272 nan 8.250 nan 0.000 0.440 178 A N 1.194 123.847 122.820 -0.280 0.000 1.902 178 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 178 A C 2.083 179.493 177.584 -0.291 0.000 1.181 178 A CA 1.188 53.084 52.037 -0.235 0.000 0.623 178 A CB -0.438 18.461 19.000 -0.168 0.000 0.818 178 A HN 0.234 nan 8.150 nan 0.000 0.443 179 L N -0.334 120.629 121.223 -0.434 0.000 2.072 179 L HA -0.045 4.294 4.340 -0.001 0.000 0.205 179 L C 2.229 178.873 176.870 -0.376 0.000 1.079 179 L CA 2.308 56.904 54.840 -0.406 0.000 0.752 179 L CB -0.579 41.116 42.059 -0.606 0.000 0.906 179 L HN 0.473 nan 8.230 nan 0.000 0.436 180 E N 0.117 120.040 120.200 -0.462 0.000 2.077 180 E HA -0.297 4.052 4.350 -0.001 0.000 0.193 180 E C 2.145 178.365 176.600 -0.635 0.000 0.989 180 E CA 1.387 57.353 56.400 -0.724 0.000 0.800 180 E CB 0.077 29.373 29.700 -0.673 0.000 0.746 180 E HN 0.417 nan 8.360 nan 0.000 0.452 181 K N 1.067 121.225 120.400 -0.403 0.000 2.026 181 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 181 K C 1.744 178.194 176.600 -0.250 0.000 1.048 181 K CA 2.045 58.154 56.287 -0.296 0.000 0.929 181 K CB -0.389 31.986 32.500 -0.208 0.000 0.713 181 K HN 0.115 nan 8.250 nan 0.000 0.439 182 N N -0.976 117.592 118.700 -0.220 0.000 2.084 182 N HA -0.125 4.614 4.740 -0.001 0.000 0.190 182 N C 1.384 176.782 175.510 -0.186 0.000 1.030 182 N CA 1.905 54.856 53.050 -0.164 0.000 0.849 182 N CB -0.139 38.273 38.487 -0.126 0.000 1.012 182 N HN 0.227 nan 8.380 nan 0.000 0.423 183 T N 0.308 114.724 114.554 -0.232 0.000 2.812 183 T HA -0.027 4.323 4.350 -0.001 0.000 0.264 183 T C 2.065 176.617 174.700 -0.246 0.000 1.042 183 T CA 1.053 63.027 62.100 -0.210 0.000 1.140 183 T CB -0.382 68.435 68.868 -0.084 0.000 0.870 183 T HN 0.309 nan 8.240 nan 0.000 0.445 184 A N 2.238 124.879 122.820 -0.299 0.000 1.908 184 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 184 A C 2.103 179.584 177.584 -0.172 0.000 1.181 184 A CA 1.899 53.820 52.037 -0.193 0.000 0.627 184 A CB -0.743 18.114 19.000 -0.239 0.000 0.818 184 A HN 0.347 nan 8.150 nan 0.000 0.445 185 D N -0.364 119.933 120.400 -0.172 0.000 2.117 185 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 185 D C 2.084 178.305 176.300 -0.131 0.000 0.987 185 D CA 1.456 55.378 54.000 -0.131 0.000 0.829 185 D CB -0.490 40.242 40.800 -0.115 0.000 0.961 185 D HN 0.225 nan 8.370 nan 0.000 0.460 186 V N 0.654 120.474 119.914 -0.156 0.000 2.295 186 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 186 V C 2.682 178.669 176.094 -0.178 0.000 1.049 186 V CA 0.992 63.201 62.300 -0.152 0.000 1.024 186 V CB -0.476 31.255 31.823 -0.154 0.000 0.648 186 V HN 0.050 nan 8.190 nan 0.000 0.447 187 V N -0.054 119.690 119.914 -0.284 0.000 2.252 187 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 187 V C 2.444 178.443 176.094 -0.159 0.000 1.056 187 V CA 2.398 64.500 62.300 -0.330 0.000 1.022 187 V CB -0.742 30.695 31.823 -0.643 0.000 0.641 187 V HN 0.550 nan 8.190 nan 0.000 0.445 188 K N 0.181 120.505 120.400 -0.127 0.000 2.057 188 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 188 K C 2.286 178.852 176.600 -0.056 0.000 1.049 188 K CA 1.400 57.645 56.287 -0.069 0.000 0.931 188 K CB -0.485 31.980 32.500 -0.059 0.000 0.714 188 K HN 0.466 nan 8.250 nan 0.000 0.440 189 A N 1.717 124.496 122.820 -0.067 0.000 2.024 189 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 189 A C 1.466 179.025 177.584 -0.042 0.000 1.164 189 A CA 1.440 53.445 52.037 -0.053 0.000 0.643 189 A CB -0.270 18.695 19.000 -0.059 0.000 0.806 189 A HN 0.271 nan 8.150 nan 0.000 0.451 190 N N -1.095 117.578 118.700 -0.045 0.000 2.251 190 N HA 0.221 4.960 4.740 -0.001 0.000 0.217 190 N C 0.853 176.358 175.510 -0.007 0.000 1.124 190 N CA 0.786 53.820 53.050 -0.026 0.000 0.843 190 N CB 0.663 39.134 38.487 -0.027 0.000 1.024 190 N HN 0.601 nan 8.380 nan 0.000 0.501 191 G N 0.062 108.857 108.800 -0.009 0.000 2.141 191 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.231 191 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.231 191 G C 0.438 175.352 174.900 0.023 0.000 0.984 191 G CA -0.030 45.074 45.100 0.007 0.000 0.660 191 G HN 0.525 nan 8.290 nan 0.000 0.525 192 G N -0.988 107.824 108.800 0.019 0.000 2.537 192 G HA2 0.687 4.647 3.960 -0.001 0.000 0.297 192 G HA3 0.687 4.647 3.960 -0.001 0.000 0.297 192 G C -0.628 174.301 174.900 0.048 0.000 1.310 192 G CA 0.417 45.552 45.100 0.057 0.000 1.027 192 G HN 0.936 nan 8.290 nan 0.000 0.505 193 K N -1.122 119.337 120.400 0.098 0.000 2.468 193 K HA 0.563 4.883 4.320 -0.001 0.000 0.252 193 K C -1.222 175.463 176.600 0.142 0.000 0.932 193 K CA -0.672 55.670 56.287 0.092 0.000 0.794 193 K CB 1.648 34.203 32.500 0.091 0.000 1.241 193 K HN 0.541 nan 8.250 nan 0.000 0.428 194 V N 6.341 126.328 119.914 0.120 0.000 2.350 194 V HA 0.356 4.475 4.120 -0.001 0.000 0.276 194 V C 1.245 177.430 176.094 0.152 0.000 1.028 194 V CA -0.312 62.093 62.300 0.175 0.000 0.860 194 V CB 1.267 33.205 31.823 0.192 0.000 0.990 194 V HN 0.869 nan 8.190 nan 0.000 0.453 195 L N 3.844 125.181 121.223 0.190 0.000 2.375 195 L HA 0.467 4.806 4.340 -0.001 0.000 0.215 195 L C 1.097 178.098 176.870 0.218 0.000 1.108 195 L CA 0.909 55.873 54.840 0.207 0.000 0.830 195 L CB -0.062 42.153 42.059 0.259 0.000 0.959 195 L HN 0.845 nan 8.230 nan 0.000 0.457 196 G N 0.252 109.105 108.800 0.089 0.000 2.315 196 G HA2 0.344 4.303 3.960 -0.001 0.000 0.294 196 G HA3 0.344 4.303 3.960 -0.001 0.000 0.294 196 G C -1.938 172.475 174.900 -0.812 0.000 1.300 196 G CA -0.451 44.544 45.100 -0.174 0.000 0.843 196 G HN 0.109 nan 8.290 nan 0.000 0.527 197 E N -2.144 117.572 120.200 -0.807 0.000 2.412 197 E HA 0.709 5.058 4.350 -0.001 0.000 0.279 197 E C -2.036 174.376 176.600 -0.313 0.000 0.984 197 E CA -1.077 54.892 56.400 -0.718 0.000 0.788 197 E CB 2.555 32.135 29.700 -0.201 0.000 1.277 197 E HN 1.243 nan 8.360 nan 0.000 0.455 198 V N 1.723 121.616 119.914 -0.035 0.000 2.709 198 V HA 0.593 4.712 4.120 -0.001 0.000 0.308 198 V C -1.205 174.903 176.094 0.025 0.000 1.062 198 V CA -0.658 61.729 62.300 0.145 0.000 0.901 198 V CB 1.848 33.907 31.823 0.393 0.000 1.003 198 V HN 0.712 nan 8.190 nan 0.000 0.425 199 R N 3.909 124.360 120.500 -0.081 0.000 2.486 199 R HA 0.549 4.888 4.340 -0.001 0.000 0.286 199 R C -0.967 175.079 176.300 -0.423 0.000 0.999 199 R CA -0.470 55.522 56.100 -0.180 0.000 0.993 199 R CB 1.556 31.780 30.300 -0.127 0.000 1.084 199 R HN 1.030 nan 8.270 nan 0.000 0.487 200 H N -0.995 117.840 119.070 -0.391 0.000 2.821 200 H HA 0.524 5.080 4.556 -0.001 0.000 0.373 200 H C -2.762 172.479 175.328 -0.145 0.000 1.165 200 H CA -2.451 53.271 56.048 -0.543 0.000 1.154 200 H CB 1.520 30.943 29.762 -0.564 0.000 1.765 200 H HN 0.262 nan 8.280 nan 0.000 0.549 201 P HA 0.002 nan 4.420 nan 0.000 0.272 201 P C -0.127 177.262 177.300 0.148 0.000 1.223 201 P CA -0.598 62.533 63.100 0.053 0.000 0.784 201 P CB 1.026 32.764 31.700 0.064 0.000 0.923 202 L N 2.491 123.741 121.223 0.046 0.000 2.540 202 L HA 0.013 4.352 4.340 -0.001 0.000 0.276 202 L C 0.893 177.794 176.870 0.052 0.000 1.212 202 L CA 1.060 55.915 54.840 0.025 0.000 0.893 202 L CB -0.834 41.076 42.059 -0.248 0.000 1.138 202 L HN 0.628 nan 8.230 nan 0.000 0.491 203 S N 2.843 118.608 115.700 0.108 0.000 3.706 203 S HA -0.179 4.290 4.470 -0.001 0.000 0.363 203 S C 0.396 175.036 174.600 0.066 0.000 0.999 203 S CA 0.371 58.614 58.200 0.070 0.000 1.143 203 S CB -1.351 61.837 63.200 -0.020 0.000 0.902 203 S HN 1.438 nan 8.310 nan 0.000 0.476 204 A N 1.373 124.228 122.820 0.059 0.000 2.531 204 A HA 0.495 4.814 4.320 -0.001 0.000 0.236 204 A C 1.268 178.773 177.584 -0.131 0.000 1.062 204 A CA 0.521 52.480 52.037 -0.130 0.000 0.760 204 A CB 0.193 18.892 19.000 -0.503 0.000 0.995 204 A HN 1.586 nan 8.150 nan 0.000 0.501 205 S N 0.126 115.776 115.700 -0.083 0.000 2.556 205 S HA 0.202 4.671 4.470 -0.001 0.000 0.216 205 S C -0.003 174.588 174.600 -0.014 0.000 0.970 205 S CA 0.531 58.724 58.200 -0.012 0.000 0.912 205 S CB 0.034 63.238 63.200 0.007 0.000 0.790 205 S HN 0.769 nan 8.310 nan 0.000 0.504 206 D N -0.483 119.839 120.400 -0.130 0.000 2.738 206 D HA 0.326 4.965 4.640 -0.001 0.000 0.218 206 D C -1.025 175.126 176.300 -0.247 0.000 1.345 206 D CA -0.597 53.354 54.000 -0.083 0.000 0.943 206 D CB 0.685 41.433 40.800 -0.086 0.000 1.514 206 D HN 0.037 nan 8.370 nan 0.000 0.585 207 F N 1.397 121.359 119.950 0.019 0.000 2.695 207 F HA 0.056 4.582 4.527 -0.001 0.000 0.303 207 F C 2.409 178.115 175.800 -0.157 0.000 1.091 207 F CA 0.159 58.190 58.000 0.050 0.000 1.300 207 F CB 0.426 39.516 39.000 0.150 0.000 1.071 207 F HN 0.335 nan 8.300 nan 0.000 0.578 208 S N -0.327 115.283 115.700 -0.150 0.000 2.356 208 S HA -0.233 4.236 4.470 -0.001 0.000 0.223 208 S C 2.328 176.668 174.600 -0.434 0.000 1.032 208 S CA 1.486 59.402 58.200 -0.473 0.000 1.005 208 S CB -1.100 61.744 63.200 -0.593 0.000 0.867 208 S HN 0.397 nan 8.310 nan 0.000 0.449 209 S N 1.855 117.281 115.700 -0.455 0.000 2.383 209 S HA -0.047 4.422 4.470 -0.001 0.000 0.227 209 S C 1.644 176.155 174.600 -0.148 0.000 1.026 209 S CA 0.982 58.977 58.200 -0.341 0.000 0.981 209 S CB -1.029 61.957 63.200 -0.357 0.000 0.818 209 S HN 0.438 nan 8.310 nan 0.000 0.472 210 F N 2.032 122.005 119.950 0.039 0.000 2.134 210 F HA 0.164 4.690 4.527 -0.002 0.000 0.299 210 F C 2.250 178.108 175.800 0.098 0.000 1.097 210 F CA 0.084 58.160 58.000 0.127 0.000 1.264 210 F CB -1.160 37.977 39.000 0.228 0.000 1.001 210 F HN 0.173 nan 8.300 nan 0.000 0.479 211 L N -0.577 120.763 121.223 0.196 0.000 2.093 211 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 211 L C 2.411 179.256 176.870 -0.042 0.000 1.085 211 L CA 0.864 55.754 54.840 0.083 0.000 0.755 211 L CB -0.652 41.438 42.059 0.052 0.000 0.904 211 L HN 0.157 nan 8.230 nan 0.000 0.435 212 L N -0.870 120.288 121.223 -0.109 0.000 2.083 212 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 212 L C 2.653 179.453 176.870 -0.116 0.000 1.083 212 L CA 1.210 55.973 54.840 -0.128 0.000 0.752 212 L CB -0.514 41.449 42.059 -0.159 0.000 0.899 212 L HN 0.352 nan 8.230 nan 0.000 0.433 213 Q N -0.103 119.654 119.800 -0.071 0.000 2.050 213 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 213 Q C 2.484 178.227 176.000 -0.427 0.000 0.980 213 Q CA 1.746 57.483 55.803 -0.110 0.000 0.840 213 Q CB -0.314 28.475 28.738 0.085 0.000 0.898 213 Q HN 0.562 nan 8.270 nan 0.000 0.424 214 A N 0.983 123.522 122.820 -0.467 0.000 1.908 214 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 214 A C 2.011 179.277 177.584 -0.531 0.000 1.181 214 A CA 1.812 53.326 52.037 -0.871 0.000 0.627 214 A CB -0.649 18.243 19.000 -0.179 0.000 0.818 214 A HN 0.439 nan 8.150 nan 0.000 0.445 215 Q N 0.343 119.979 119.800 -0.274 0.000 2.119 215 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 215 Q C 2.112 178.004 176.000 -0.180 0.000 0.972 215 Q CA 2.158 57.854 55.803 -0.179 0.000 0.847 215 Q CB -0.233 28.439 28.738 -0.109 0.000 0.903 215 Q HN 0.764 nan 8.270 nan 0.000 0.433 216 S N -0.304 115.278 115.700 -0.196 0.000 2.474 216 S HA -0.126 4.344 4.470 -0.001 0.000 0.235 216 S C 1.934 176.443 174.600 -0.151 0.000 0.997 216 S CA 1.042 59.156 58.200 -0.143 0.000 0.949 216 S CB -0.373 62.761 63.200 -0.110 0.000 0.766 216 S HN 0.498 nan 8.310 nan 0.000 0.517 217 S N 1.134 116.675 115.700 -0.264 0.000 2.447 217 S HA -0.028 4.441 4.470 -0.001 0.000 0.233 217 S C 1.022 175.580 174.600 -0.070 0.000 1.006 217 S CA 0.846 58.941 58.200 -0.175 0.000 0.957 217 S CB -0.736 62.275 63.200 -0.314 0.000 0.773 217 S HN 0.546 nan 8.310 nan 0.000 0.507 218 K N -0.678 119.667 120.400 -0.092 0.000 3.349 218 K HA -0.143 4.176 4.320 -0.001 0.000 0.310 218 K C 0.508 177.089 176.600 -0.032 0.000 1.267 218 K CA 0.841 57.097 56.287 -0.052 0.000 0.920 218 K CB -3.090 29.393 32.500 -0.028 0.000 1.240 218 K HN 1.300 nan 8.250 nan 0.000 0.453 219 A N 0.580 123.388 122.820 -0.021 0.000 2.507 219 A HA 0.248 4.567 4.320 -0.001 0.000 0.235 219 A C 1.551 179.092 177.584 -0.073 0.000 1.070 219 A CA 0.703 52.737 52.037 -0.005 0.000 0.768 219 A CB 0.141 19.178 19.000 0.061 0.000 1.011 219 A HN 0.505 nan 8.150 nan 0.000 0.502 220 Q N -0.200 119.539 119.800 -0.103 0.000 2.123 220 Q HA 0.023 4.363 4.340 -0.001 0.000 0.199 220 Q C -0.146 175.696 176.000 -0.262 0.000 0.966 220 Q CA 0.764 56.476 55.803 -0.152 0.000 0.845 220 Q CB 0.044 28.702 28.738 -0.132 0.000 0.907 220 Q HN 0.670 nan 8.270 nan 0.000 0.439 221 I N 1.169 121.481 120.570 -0.430 0.000 2.433 221 I HA 0.216 4.386 4.170 -0.001 0.000 0.292 221 I C -0.774 175.034 176.117 -0.515 0.000 1.001 221 I CA -1.099 59.790 61.300 -0.685 0.000 1.119 221 I CB 1.551 38.618 38.000 -1.555 0.000 1.289 221 I HN 0.043 nan 8.210 nan 0.000 0.438 222 L N 6.079 127.095 121.223 -0.346 0.000 2.259 222 L HA 0.634 4.973 4.340 -0.001 0.000 0.288 222 L C 0.428 177.190 176.870 -0.180 0.000 1.051 222 L CA 0.079 54.820 54.840 -0.165 0.000 0.824 222 L CB 0.873 42.903 42.059 -0.048 0.000 1.206 222 L HN 0.686 nan 8.230 nan 0.000 0.429 223 G N 6.229 114.935 108.800 -0.156 0.000 2.338 223 G HA2 0.427 4.386 3.960 -0.001 0.000 0.295 223 G HA3 0.427 4.386 3.960 -0.001 0.000 0.295 223 G C -0.444 174.610 174.900 0.257 0.000 1.132 223 G CA -0.577 44.572 45.100 0.083 0.000 0.922 223 G HN 0.616 nan 8.290 nan 0.000 0.427 224 L N 3.003 124.371 121.223 0.242 0.000 2.356 224 L HA 0.314 4.653 4.340 -0.001 0.000 0.282 224 L C 1.081 178.141 176.870 0.317 0.000 1.132 224 L CA -0.564 54.433 54.840 0.262 0.000 0.923 224 L CB 1.068 43.237 42.059 0.183 0.000 1.278 224 L HN 0.598 nan 8.230 nan 0.000 0.436 225 A N 3.718 126.742 122.820 0.340 0.000 3.091 225 A HA 0.398 4.717 4.320 -0.001 0.000 0.264 225 A C -0.008 177.739 177.584 0.271 0.000 1.673 225 A CA -0.343 51.817 52.037 0.205 0.000 1.362 225 A CB -0.857 18.182 19.000 0.065 0.000 1.137 225 A HN 0.812 nan 8.150 nan 0.000 0.617 226 N N -0.977 118.009 118.700 0.476 0.000 3.277 226 N HA 0.792 5.531 4.740 -0.001 0.000 0.278 226 N C -0.856 175.083 175.510 0.715 0.000 1.544 226 N CA -0.011 53.458 53.050 0.698 0.000 0.869 226 N CB 0.840 39.760 38.487 0.722 0.000 1.584 226 N HN 0.604 nan 8.380 nan 0.000 0.564 227 A N -1.864 121.355 122.820 0.665 0.000 2.602 227 A HA 0.892 5.211 4.320 -0.001 0.000 0.290 227 A C 0.668 178.631 177.584 0.632 0.000 1.114 227 A CA 0.031 52.403 52.037 0.559 0.000 0.683 227 A CB 0.469 19.665 19.000 0.327 0.000 1.281 227 A HN 1.935 nan 8.150 nan 0.000 0.416 228 G N 0.252 109.405 108.800 0.588 0.000 2.611 228 G HA2 0.014 3.974 3.960 -0.001 0.000 0.301 228 G HA3 0.014 3.974 3.960 -0.001 0.000 0.301 228 G C 1.474 176.581 174.900 0.345 0.000 1.233 228 G CA 1.458 46.884 45.100 0.542 0.000 0.993 228 G HN 2.306 nan 8.290 nan 0.000 0.553 229 G N -0.620 108.319 108.800 0.233 0.000 2.462 229 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.220 229 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.220 229 G C 1.361 176.381 174.900 0.201 0.000 1.121 229 G CA 1.833 47.035 45.100 0.170 0.000 0.758 229 G HN 0.666 nan 8.290 nan 0.000 0.559 230 D N 0.237 120.796 120.400 0.264 0.000 2.117 230 D HA -0.063 4.576 4.640 -0.001 0.000 0.198 230 D C 2.754 179.141 176.300 0.145 0.000 0.982 230 D CA 1.395 55.600 54.000 0.342 0.000 0.828 230 D CB -0.461 40.662 40.800 0.539 0.000 0.967 230 D HN 0.208 nan 8.370 nan 0.000 0.464 231 T N 0.652 115.332 114.554 0.210 0.000 2.746 231 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 231 T C 2.260 176.986 174.700 0.044 0.000 1.039 231 T CA 0.716 62.896 62.100 0.134 0.000 1.142 231 T CB -0.326 68.673 68.868 0.217 0.000 0.866 231 T HN -0.041 nan 8.240 nan 0.000 0.444 232 V N 2.521 122.491 119.914 0.093 0.000 2.261 232 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 232 V C 2.457 178.551 176.094 0.000 0.000 1.047 232 V CA 1.597 63.936 62.300 0.065 0.000 1.015 232 V CB -0.575 31.316 31.823 0.113 0.000 0.642 232 V HN 0.447 nan 8.190 nan 0.000 0.446 233 N N 0.363 119.063 118.700 0.001 0.000 2.188 233 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 233 N C 1.826 177.164 175.510 -0.287 0.000 1.018 233 N CA 1.571 54.612 53.050 -0.015 0.000 0.858 233 N CB -0.434 38.185 38.487 0.219 0.000 0.989 233 N HN 0.499 nan 8.380 nan 0.000 0.426 234 A N 1.015 123.431 122.820 -0.673 0.000 1.930 234 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 234 A C 2.308 179.718 177.584 -0.289 0.000 1.175 234 A CA 0.729 52.263 52.037 -0.839 0.000 0.627 234 A CB -0.504 17.989 19.000 -0.846 0.000 0.815 234 A HN 0.184 nan 8.150 nan 0.000 0.443 235 I N -0.652 119.820 120.570 -0.164 0.000 2.252 235 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 235 I C 2.475 178.564 176.117 -0.048 0.000 1.102 235 I CA 1.382 62.639 61.300 -0.071 0.000 1.385 235 I CB -0.261 37.719 38.000 -0.035 0.000 1.064 235 I HN 0.283 nan 8.210 nan 0.000 0.414 236 K N 0.947 121.319 120.400 -0.047 0.000 2.009 236 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 236 K C 2.285 178.875 176.600 -0.016 0.000 1.049 236 K CA 1.724 57.994 56.287 -0.027 0.000 0.929 236 K CB -0.327 32.166 32.500 -0.011 0.000 0.714 236 K HN 0.303 nan 8.250 nan 0.000 0.440 237 A N 1.401 124.235 122.820 0.022 0.000 1.908 237 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 237 A C 2.362 180.072 177.584 0.209 0.000 1.181 237 A CA 2.014 54.142 52.037 0.153 0.000 0.627 237 A CB -0.787 18.384 19.000 0.285 0.000 0.818 237 A HN 0.376 nan 8.150 nan 0.000 0.445 238 A N -0.334 122.548 122.820 0.103 0.000 1.902 238 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 238 A C 2.137 179.759 177.584 0.064 0.000 1.181 238 A CA 2.139 54.233 52.037 0.095 0.000 0.623 238 A CB -0.451 18.565 19.000 0.027 0.000 0.818 238 A HN 0.573 nan 8.150 nan 0.000 0.443 239 K N -0.138 120.270 120.400 0.014 0.000 2.025 239 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 239 K C 2.129 178.711 176.600 -0.030 0.000 1.049 239 K CA 1.579 57.859 56.287 -0.012 0.000 0.933 239 K CB -0.235 32.248 32.500 -0.030 0.000 0.714 239 K HN 0.623 nan 8.250 nan 0.000 0.438 240 E N -0.198 119.958 120.200 -0.074 0.000 2.033 240 E HA -0.230 4.120 4.350 -0.001 0.000 0.199 240 E C 1.376 177.850 176.600 -0.210 0.000 1.011 240 E CA 1.648 57.931 56.400 -0.195 0.000 0.815 240 E CB -0.219 29.270 29.700 -0.352 0.000 0.755 240 E HN 0.361 nan 8.360 nan 0.000 0.451 241 F N -0.178 119.767 119.950 -0.008 0.000 2.802 241 F HA 0.234 4.760 4.527 -0.001 0.000 0.300 241 F C 1.611 177.401 175.800 -0.016 0.000 1.168 241 F CA 0.898 58.893 58.000 -0.009 0.000 1.433 241 F CB 0.492 39.491 39.000 -0.002 0.000 1.115 241 F HN 0.340 nan 8.300 nan 0.000 0.582 242 G N -0.036 108.825 108.800 0.101 0.000 2.143 242 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.248 242 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.248 242 G C 1.105 176.032 174.900 0.045 0.000 0.991 242 G CA 0.411 45.543 45.100 0.052 0.000 0.689 242 G HN 0.233 nan 8.290 nan 0.000 0.522 243 I N 1.957 122.565 120.570 0.064 0.000 2.286 243 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 243 I C 2.899 179.013 176.117 -0.005 0.000 1.115 243 I CA 2.465 63.781 61.300 0.027 0.000 1.392 243 I CB -1.742 36.280 38.000 0.037 0.000 1.065 243 I HN 0.525 nan 8.210 nan 0.000 0.418 244 T N -2.240 112.311 114.554 -0.005 0.000 3.160 244 T HA -0.033 4.316 4.350 -0.001 0.000 0.257 244 T C 1.627 176.310 174.700 -0.028 0.000 1.147 244 T CA 0.396 62.481 62.100 -0.025 0.000 1.064 244 T CB -0.242 68.611 68.868 -0.025 0.000 0.949 244 T HN 0.299 nan 8.240 nan 0.000 0.526 245 K N 1.498 121.886 120.400 -0.019 0.000 2.148 245 K HA 0.023 4.343 4.320 -0.001 0.000 0.204 245 K C 1.439 178.022 176.600 -0.029 0.000 1.050 245 K CA 1.226 57.500 56.287 -0.021 0.000 0.942 245 K CB -0.055 32.437 32.500 -0.013 0.000 0.724 245 K HN 0.656 nan 8.250 nan 0.000 0.446 249 L N 1.942 123.087 121.223 -0.130 0.000 2.326 249 L HA 0.533 4.873 4.340 -0.001 0.000 0.278 249 L C 0.258 177.050 176.870 -0.130 0.000 1.092 249 L CA -0.606 54.164 54.840 -0.116 0.000 0.810 249 L CB 1.248 43.272 42.059 -0.059 0.000 1.153 249 L HN 0.679 nan 8.230 nan 0.000 0.439 250 A N 3.102 125.836 122.820 -0.143 0.000 2.277 250 A HA 0.687 5.007 4.320 -0.001 0.000 0.318 250 A C 0.148 177.763 177.584 0.051 0.000 1.339 250 A CA -0.501 51.498 52.037 -0.064 0.000 0.875 250 A CB 0.833 19.767 19.000 -0.111 0.000 1.158 250 A HN 0.761 nan 8.150 nan 0.000 0.514 251 A N 3.289 126.138 122.820 0.048 0.000 2.527 251 A HA 0.497 4.816 4.320 -0.001 0.000 0.313 251 A C 0.791 178.432 177.584 0.096 0.000 1.410 251 A CA -0.373 51.710 52.037 0.078 0.000 1.060 251 A CB -0.451 18.579 19.000 0.049 0.000 1.137 251 A HN 0.893 nan 8.150 nan 0.000 0.542 252 L N 1.636 122.954 121.223 0.158 0.000 2.313 252 L HA 0.079 4.418 4.340 -0.001 0.000 0.214 252 L C 0.574 177.520 176.870 0.125 0.000 1.119 252 L CA 0.607 55.543 54.840 0.160 0.000 0.809 252 L CB -0.285 41.904 42.059 0.216 0.000 0.933 252 L HN 0.649 nan 8.230 nan 0.000 0.449 256 I N 0.879 121.880 120.570 0.718 0.000 2.361 256 I HA -0.281 3.888 4.170 -0.001 0.000 0.251 256 I C 1.248 177.801 176.117 0.727 0.000 1.133 256 I CA 1.924 63.652 61.300 0.714 0.000 1.413 256 I CB -0.149 38.276 38.000 0.709 0.000 1.073 256 I HN 0.643 nan 8.210 nan 0.000 0.424 257 N N 0.873 119.952 118.700 0.631 0.000 2.331 257 N HA -0.167 4.572 4.740 -0.001 0.000 0.180 257 N C 1.311 177.086 175.510 0.441 0.000 1.019 257 N CA 1.280 54.660 53.050 0.550 0.000 0.881 257 N CB -0.171 38.566 38.487 0.416 0.000 0.972 257 N HN 0.364 nan 8.380 nan 0.000 0.435 258 D N 0.183 120.833 120.400 0.417 0.000 2.117 258 D HA -0.057 4.582 4.640 -0.001 0.000 0.198 258 D C 1.978 178.410 176.300 0.220 0.000 0.982 258 D CA 0.730 54.915 54.000 0.309 0.000 0.828 258 D CB -0.353 40.637 40.800 0.316 0.000 0.967 258 D HN 0.060 nan 8.370 nan 0.000 0.464 259 V N 1.412 121.468 119.914 0.237 0.000 2.343 259 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 259 V C 2.453 178.474 176.094 -0.123 0.000 1.051 259 V CA 1.567 63.882 62.300 0.025 0.000 1.036 259 V CB -0.698 31.116 31.823 -0.014 0.000 0.654 259 V HN 0.365 nan 8.190 nan 0.000 0.451 260 H N 0.631 119.694 119.070 -0.012 0.000 2.353 260 H HA -0.151 4.404 4.556 -0.002 0.000 0.300 260 H C 2.278 177.561 175.328 -0.075 0.000 1.090 260 H CA 1.917 57.907 56.048 -0.097 0.000 1.327 260 H CB 0.074 29.787 29.762 -0.082 0.000 1.383 260 H HN 0.397 nan 8.280 nan 0.000 0.508 261 A N 0.951 123.852 122.820 0.135 0.000 1.902 261 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 261 A C 2.766 180.337 177.584 -0.021 0.000 1.181 261 A CA 1.403 53.488 52.037 0.080 0.000 0.623 261 A CB -0.733 18.356 19.000 0.148 0.000 0.818 261 A HN 0.421 nan 8.150 nan 0.000 0.443 262 L N -1.657 119.546 121.223 -0.034 0.000 2.209 262 L HA 0.279 4.618 4.340 -0.001 0.000 0.207 262 L C 1.297 178.097 176.870 -0.116 0.000 1.094 262 L CA 0.556 55.362 54.840 -0.057 0.000 0.790 262 L CB -0.594 41.446 42.059 -0.032 0.000 0.932 262 L HN 0.649 nan 8.230 nan 0.000 0.447 263 G N -0.800 107.883 108.800 -0.196 0.000 2.705 263 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.686 263 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.686 263 G C 0.152 174.924 174.900 -0.212 0.000 1.285 263 G CA -0.425 44.535 45.100 -0.234 0.000 0.800 263 G HN 0.050 nan 8.290 nan 0.000 0.611 264 L N 0.251 121.340 121.223 -0.223 0.000 2.141 264 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 264 L C 2.765 179.583 176.870 -0.087 0.000 1.094 264 L CA 1.959 56.707 54.840 -0.154 0.000 0.763 264 L CB -0.271 41.724 42.059 -0.106 0.000 0.908 264 L HN 0.835 nan 8.230 nan 0.000 0.437 265 E N 0.219 120.372 120.200 -0.078 0.000 2.118 265 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 265 E C 1.967 178.536 176.600 -0.051 0.000 0.992 265 E CA 2.010 58.377 56.400 -0.054 0.000 0.804 265 E CB -0.078 29.591 29.700 -0.051 0.000 0.741 265 E HN 0.256 nan 8.360 nan 0.000 0.458 266 T N -1.127 113.390 114.554 -0.061 0.000 2.937 266 T HA -0.059 4.291 4.350 -0.001 0.000 0.260 266 T C 1.658 176.331 174.700 -0.045 0.000 1.051 266 T CA 1.605 63.674 62.100 -0.051 0.000 1.141 266 T CB -0.253 68.584 68.868 -0.053 0.000 0.879 266 T HN 0.449 nan 8.240 nan 0.000 0.459 267 T N 0.783 115.305 114.554 -0.053 0.000 3.044 267 T HA 0.107 4.456 4.350 -0.001 0.000 0.250 267 T C 0.900 175.587 174.700 -0.021 0.000 1.081 267 T CA -0.436 61.642 62.100 -0.035 0.000 1.040 267 T CB -0.381 68.465 68.868 -0.037 0.000 0.962 267 T HN 0.550 nan 8.240 nan 0.000 0.506 268 Q N 1.400 121.185 119.800 -0.026 0.000 2.304 268 Q HA 0.345 4.684 4.340 -0.001 0.000 0.301 268 Q C 1.277 177.271 176.000 -0.010 0.000 1.063 268 Q CA 0.538 56.336 55.803 -0.009 0.000 0.947 268 Q CB -0.191 28.541 28.738 -0.011 0.000 1.201 268 Q HN 0.440 nan 8.270 nan 0.000 0.389 269 G N 2.135 110.933 108.800 -0.003 0.000 2.199 269 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.254 269 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.254 269 G C 0.101 174.988 174.900 -0.022 0.000 0.982 269 G CA 0.077 45.169 45.100 -0.013 0.000 0.632 269 G HN 0.572 nan 8.290 nan 0.000 0.529 270 L N 1.063 122.274 121.223 -0.020 0.000 2.453 270 L HA 0.410 4.750 4.340 -0.001 0.000 0.272 270 L C 0.805 177.648 176.870 -0.045 0.000 1.182 270 L CA -0.331 54.492 54.840 -0.028 0.000 0.858 270 L CB 1.103 43.152 42.059 -0.017 0.000 1.120 270 L HN -0.010 nan 8.230 nan 0.000 0.474 271 V N 4.752 124.637 119.914 -0.048 0.000 2.427 271 V HA 0.480 4.599 4.120 -0.001 0.000 0.286 271 V C -0.012 176.037 176.094 -0.076 0.000 1.034 271 V CA -0.507 61.754 62.300 -0.065 0.000 0.893 271 V CB 1.559 33.359 31.823 -0.039 0.000 0.982 271 V HN 0.573 nan 8.190 nan 0.000 0.452 272 L N 2.582 123.723 121.223 -0.136 0.000 2.409 272 L HA 0.894 5.233 4.340 -0.001 0.000 0.255 272 L C -0.403 176.369 176.870 -0.163 0.000 1.027 272 L CA -0.440 54.313 54.840 -0.146 0.000 0.834 272 L CB 2.177 44.120 42.059 -0.193 0.000 1.426 272 L HN 0.371 nan 8.230 nan 0.000 0.411 273 T N 0.686 115.160 114.554 -0.134 0.000 2.779 273 T HA 0.664 5.013 4.350 -0.001 0.000 0.280 273 T C -1.264 173.366 174.700 -0.116 0.000 0.987 273 T CA -0.099 61.933 62.100 -0.115 0.000 0.966 273 T CB 1.009 69.822 68.868 -0.092 0.000 0.933 273 T HN 0.747 nan 8.240 nan 0.000 0.442 274 D N 0.124 120.497 120.400 -0.045 0.000 2.570 274 D HA 0.381 5.020 4.640 -0.001 0.000 0.244 274 D C 0.798 177.231 176.300 0.221 0.000 1.178 274 D CA -0.522 53.510 54.000 0.054 0.000 0.881 274 D CB 2.144 42.995 40.800 0.086 0.000 1.453 274 D HN 0.414 nan 8.370 nan 0.000 0.447 275 S N -0.085 115.827 115.700 0.353 0.000 2.517 275 S HA 0.226 4.695 4.470 -0.001 0.000 0.214 275 S C 0.270 175.233 174.600 0.604 0.000 0.991 275 S CA -0.346 58.123 58.200 0.449 0.000 0.906 275 S CB 0.603 64.151 63.200 0.580 0.000 0.789 275 S HN 0.508 nan 8.310 nan 0.000 0.513 276 W N -0.203 121.311 121.300 0.356 0.000 3.464 276 W HA 0.592 5.251 4.660 -0.003 0.000 0.292 276 W C -2.391 174.345 176.519 0.361 0.000 1.262 276 W CA -1.071 56.434 57.345 0.267 0.000 1.202 276 W CB 0.690 30.338 29.460 0.312 0.000 1.334 276 W HN 0.082 nan 8.180 nan 0.000 0.561 277 Y N 6.924 126.895 120.300 -0.549 0.000 2.470 277 Y HA 0.192 4.741 4.550 -0.001 0.000 0.341 277 Y C 1.028 176.245 175.900 -1.138 0.000 1.021 277 Y CA -1.107 56.696 58.100 -0.496 0.000 1.025 277 Y CB 1.087 39.381 38.460 -0.276 0.000 1.266 277 Y HN 0.689 nan 8.280 nan 0.000 0.448 278 W N 4.346 124.974 121.300 -1.120 0.000 2.350 278 W HA -0.179 4.481 4.660 0.001 0.000 0.289 278 W C -0.051 175.971 176.519 -0.829 0.000 1.215 278 W CA 1.602 58.376 57.345 -0.950 0.000 1.236 278 W CB -0.476 28.741 29.460 -0.404 0.000 1.130 278 W HN 0.591 nan 8.180 nan 0.000 0.541 279 N N 1.087 118.446 118.700 -2.234 0.000 2.268 279 N HA 0.002 4.741 4.740 -0.001 0.000 0.204 279 N C 1.748 176.703 175.510 -0.925 0.000 1.124 279 N CA 0.068 52.052 53.050 -1.776 0.000 0.838 279 N CB -0.458 36.628 38.487 -2.335 0.000 0.994 279 N HN 0.181 nan 8.380 nan 0.000 0.489 280 R N 0.006 120.052 120.500 -0.757 0.000 2.083 280 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 280 R C -0.581 175.542 176.300 -0.294 0.000 1.137 280 R CA 2.001 57.843 56.100 -0.430 0.000 0.951 280 R CB 0.069 30.076 30.300 -0.489 0.000 0.851 280 R HN 0.371 nan 8.270 nan 0.000 0.434 281 D N -3.704 116.546 120.400 -0.251 0.000 2.713 281 D HA -0.056 4.584 4.640 -0.001 0.000 0.306 281 D C -0.049 176.216 176.300 -0.059 0.000 1.299 281 D CA -0.703 53.224 54.000 -0.122 0.000 0.823 281 D CB 0.313 41.073 40.800 -0.066 0.000 1.353 281 D HN -0.065 nan 8.370 nan 0.000 0.447 282 Q N -0.415 119.379 119.800 -0.009 0.000 2.061 282 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 282 Q C 1.873 177.922 176.000 0.081 0.000 0.984 282 Q CA 2.406 58.224 55.803 0.026 0.000 0.846 282 Q CB -0.404 28.353 28.738 0.032 0.000 0.902 282 Q HN 0.582 nan 8.270 nan 0.000 0.421 283 A N -0.197 122.696 122.820 0.122 0.000 1.930 283 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 283 A C 2.230 180.021 177.584 0.345 0.000 1.175 283 A CA 1.678 53.847 52.037 0.219 0.000 0.627 283 A CB -0.510 18.641 19.000 0.252 0.000 0.815 283 A HN 0.415 nan 8.150 nan 0.000 0.443 284 S N -0.513 115.377 115.700 0.317 0.000 2.368 284 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 284 S C 2.089 176.913 174.600 0.374 0.000 1.029 284 S CA 1.325 59.803 58.200 0.465 0.000 0.988 284 S CB -0.274 62.880 63.200 -0.075 0.000 0.838 284 S HN 0.612 nan 8.310 nan 0.000 0.462 285 R N 1.059 121.657 120.500 0.164 0.000 2.081 285 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 285 R C 2.630 179.026 176.300 0.158 0.000 1.131 285 R CA 1.319 57.526 56.100 0.178 0.000 0.960 285 R CB -0.273 30.080 30.300 0.089 0.000 0.856 285 R HN 0.490 nan 8.270 nan 0.000 0.436 286 Q N -0.859 119.023 119.800 0.136 0.000 2.079 286 Q HA -0.214 4.125 4.340 -0.001 0.000 0.200 286 Q C 1.777 177.804 176.000 0.046 0.000 0.974 286 Q CA 1.459 57.309 55.803 0.077 0.000 0.840 286 Q CB -0.167 28.617 28.738 0.076 0.000 0.898 286 Q HN 0.430 nan 8.270 nan 0.000 0.430 287 W N 0.940 122.176 121.300 -0.107 0.000 2.381 287 W HA -0.123 4.538 4.660 0.002 0.000 0.301 287 W C 2.209 178.652 176.519 -0.127 0.000 1.205 287 W CA 1.721 58.873 57.345 -0.321 0.000 1.285 287 W CB -0.230 28.681 29.460 -0.914 0.000 1.133 287 W HN 0.091 nan 8.180 nan 0.000 0.521 288 A N -0.050 122.862 122.820 0.154 0.000 1.972 288 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 288 A C 1.872 179.380 177.584 -0.126 0.000 1.169 288 A CA 1.875 53.941 52.037 0.050 0.000 0.635 288 A CB -0.784 18.382 19.000 0.278 0.000 0.810 288 A HN 0.536 nan 8.150 nan 0.000 0.446 289 Q N -0.652 119.082 119.800 -0.110 0.000 2.084 289 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 289 Q C 2.358 178.273 176.000 -0.143 0.000 0.978 289 Q CA 1.597 57.329 55.803 -0.117 0.000 0.844 289 Q CB -0.179 28.506 28.738 -0.088 0.000 0.898 289 Q HN 0.654 nan 8.270 nan 0.000 0.426 290 R N -0.550 119.787 120.500 -0.271 0.000 2.081 290 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 290 R C 2.132 178.198 176.300 -0.391 0.000 1.131 290 R CA 1.439 57.343 56.100 -0.328 0.000 0.960 290 R CB -0.439 29.614 30.300 -0.412 0.000 0.856 290 R HN 0.309 nan 8.270 nan 0.000 0.436 291 Y N 0.651 120.510 120.300 -0.735 0.000 2.145 291 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 291 Y C 2.091 177.772 175.900 -0.364 0.000 1.145 291 Y CA 1.658 59.370 58.100 -0.645 0.000 1.148 291 Y CB -0.388 37.523 38.460 -0.914 0.000 0.981 291 Y HN -0.021 nan 8.280 nan 0.000 0.507 292 F N 0.457 120.242 119.950 -0.275 0.000 2.171 292 F HA -0.184 4.340 4.527 -0.005 0.000 0.300 292 F C 2.329 177.959 175.800 -0.283 0.000 1.090 292 F CA 1.483 59.312 58.000 -0.286 0.000 1.293 292 F CB -0.713 38.117 39.000 -0.282 0.000 1.013 292 F HN 0.095 nan 8.300 nan 0.000 0.486 293 A N 0.142 122.906 122.820 -0.094 0.000 1.978 293 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 293 A C 1.546 178.972 177.584 -0.262 0.000 1.170 293 A CA 1.096 53.056 52.037 -0.129 0.000 0.636 293 A CB -0.452 18.491 19.000 -0.095 0.000 0.810 293 A HN 0.190 nan 8.150 nan 0.000 0.448 300 S N 0.006 115.788 115.700 0.136 0.000 2.624 300 S HA 0.305 4.774 4.470 -0.001 0.000 0.263 300 S C 1.409 176.256 174.600 0.412 0.000 1.287 300 S CA 0.371 58.787 58.200 0.360 0.000 0.990 300 S CB 0.806 64.151 63.200 0.241 0.000 0.950 300 S HN 0.698 nan 8.310 nan 0.000 0.561 301 S N 0.994 117.056 115.700 0.604 0.000 2.419 301 S HA -0.099 4.370 4.470 -0.001 0.000 0.233 301 S C 1.757 176.503 174.600 0.244 0.000 1.016 301 S CA 1.050 59.602 58.200 0.587 0.000 0.974 301 S CB -1.044 62.593 63.200 0.728 0.000 0.786 301 S HN 0.670 nan 8.310 nan 0.000 0.492 302 L N 0.639 121.954 121.223 0.153 0.000 2.056 302 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 302 L C 3.075 179.901 176.870 -0.073 0.000 1.078 302 L CA 1.454 56.307 54.840 0.023 0.000 0.749 302 L CB -0.762 41.252 42.059 -0.075 0.000 0.901 302 L HN 0.344 nan 8.230 nan 0.000 0.433 303 Q N 0.124 119.886 119.800 -0.063 0.000 2.084 303 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 303 Q C 2.477 178.395 176.000 -0.137 0.000 0.978 303 Q CA 1.665 57.432 55.803 -0.061 0.000 0.844 303 Q CB -0.313 28.366 28.738 -0.098 0.000 0.898 303 Q HN 0.534 nan 8.270 nan 0.000 0.426 304 A N 1.149 123.742 122.820 -0.379 0.000 1.865 304 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 304 A C 2.318 179.367 177.584 -0.892 0.000 1.191 304 A CA 1.817 53.291 52.037 -0.939 0.000 0.623 304 A CB -1.080 16.933 19.000 -1.644 0.000 0.826 304 A HN 0.416 nan 8.150 nan 0.000 0.444 305 A N -0.203 122.069 122.820 -0.913 0.000 1.933 305 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 305 A C 1.758 178.964 177.584 -0.630 0.000 1.175 305 A CA 1.907 53.292 52.037 -1.087 0.000 0.628 305 A CB -0.635 17.950 19.000 -0.692 0.000 0.814 305 A HN 0.499 nan 8.150 nan 0.000 0.444 306 D N -1.397 118.763 120.400 -0.399 0.000 2.106 306 D HA -0.200 4.439 4.640 -0.001 0.000 0.191 306 D C 1.700 177.814 176.300 -0.310 0.000 0.997 306 D CA 1.829 55.620 54.000 -0.347 0.000 0.834 306 D CB -0.553 40.066 40.800 -0.301 0.000 0.956 306 D HN 0.602 nan 8.370 nan 0.000 0.448 307 Y N 1.413 121.524 120.300 -0.316 0.000 2.145 307 Y HA -0.233 4.316 4.550 -0.001 0.000 0.286 307 Y C 2.626 178.381 175.900 -0.241 0.000 1.145 307 Y CA 1.940 59.932 58.100 -0.181 0.000 1.148 307 Y CB -0.595 37.847 38.460 -0.029 0.000 0.981 307 Y HN -0.099 nan 8.280 nan 0.000 0.507 308 S N -0.693 114.946 115.700 -0.100 0.000 2.368 308 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 308 S C 2.325 176.739 174.600 -0.310 0.000 1.030 308 S CA 1.819 59.940 58.200 -0.132 0.000 0.999 308 S CB -0.945 62.093 63.200 -0.271 0.000 0.844 308 S HN 0.730 nan 8.310 nan 0.000 0.459 309 S N 0.618 115.865 115.700 -0.756 0.000 2.382 309 S HA -0.043 4.426 4.470 -0.001 0.000 0.228 309 S C 1.833 176.145 174.600 -0.481 0.000 1.027 309 S CA 1.290 58.842 58.200 -1.080 0.000 0.991 309 S CB -0.853 61.552 63.200 -1.325 0.000 0.823 309 S HN 0.358 nan 8.310 nan 0.000 0.469 310 V N 2.286 121.965 119.914 -0.391 0.000 2.358 310 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 310 V C 2.891 178.834 176.094 -0.251 0.000 1.047 310 V CA 2.208 64.335 62.300 -0.288 0.000 1.035 310 V CB -1.509 30.117 31.823 -0.328 0.000 0.658 310 V HN 0.604 nan 8.190 nan 0.000 0.452 311 T N -0.347 114.053 114.554 -0.257 0.000 2.684 311 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 311 T C 1.948 176.596 174.700 -0.087 0.000 1.036 311 T CA 2.212 64.224 62.100 -0.147 0.000 1.148 311 T CB -0.460 68.412 68.868 0.007 0.000 0.863 311 T HN 0.535 nan 8.240 nan 0.000 0.436 312 T N 0.909 115.434 114.554 -0.048 0.000 2.708 312 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 312 T C 1.614 176.303 174.700 -0.018 0.000 1.037 312 T CA 1.406 63.516 62.100 0.017 0.000 1.146 312 T CB -0.556 68.379 68.868 0.111 0.000 0.865 312 T HN 0.483 nan 8.240 nan 0.000 0.435 313 Y N 1.855 122.057 120.300 -0.164 0.000 2.097 313 Y HA -0.133 4.416 4.550 -0.002 0.000 0.282 313 Y C 2.035 177.811 175.900 -0.207 0.000 1.152 313 Y CA 1.256 59.259 58.100 -0.161 0.000 1.136 313 Y CB -0.604 37.746 38.460 -0.183 0.000 0.975 313 Y HN 0.123 nan 8.280 nan 0.000 0.498 314 L N 0.066 121.053 121.223 -0.393 0.000 2.083 314 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 314 L C 2.448 179.023 176.870 -0.490 0.000 1.083 314 L CA 1.679 56.084 54.840 -0.725 0.000 0.752 314 L CB -0.543 40.657 42.059 -1.431 0.000 0.899 314 L HN 0.171 nan 8.230 nan 0.000 0.433 315 K N -0.005 120.265 120.400 -0.217 0.000 2.097 315 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 315 K C 2.237 178.811 176.600 -0.043 0.000 1.049 315 K CA 1.305 57.619 56.287 0.045 0.000 0.933 315 K CB -0.203 32.358 32.500 0.100 0.000 0.717 315 K HN 0.296 nan 8.250 nan 0.000 0.442 316 A N 0.866 123.598 122.820 -0.146 0.000 1.898 316 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 316 A C 2.327 179.791 177.584 -0.200 0.000 1.181 316 A CA 1.158 53.105 52.037 -0.149 0.000 0.620 316 A CB -0.514 18.395 19.000 -0.153 0.000 0.819 316 A HN 0.056 nan 8.150 nan 0.000 0.442 317 V N 0.155 119.852 119.914 -0.362 0.000 2.343 317 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 317 V C 2.725 178.745 176.094 -0.123 0.000 1.051 317 V CA 2.316 64.437 62.300 -0.299 0.000 1.036 317 V CB -0.820 30.744 31.823 -0.432 0.000 0.654 317 V HN 0.788 nan 8.190 nan 0.000 0.451 318 Q N -0.008 119.757 119.800 -0.058 0.000 2.084 318 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 318 Q C 2.217 178.229 176.000 0.019 0.000 0.978 318 Q CA 2.075 57.907 55.803 0.049 0.000 0.844 318 Q CB -0.269 28.587 28.738 0.196 0.000 0.898 318 Q HN 0.626 nan 8.270 nan 0.000 0.426 319 A N 0.451 123.273 122.820 0.003 0.000 1.929 319 A HA 0.010 4.329 4.320 -0.001 0.000 0.216 319 A C 2.201 179.778 177.584 -0.012 0.000 1.176 319 A CA 1.390 53.426 52.037 -0.001 0.000 0.628 319 A CB -0.740 18.259 19.000 -0.000 0.000 0.816 319 A HN 0.535 nan 8.150 nan 0.000 0.444 320 A N -1.531 121.271 122.820 -0.030 0.000 2.066 320 A HA 0.352 4.671 4.320 -0.001 0.000 0.218 320 A C 2.003 179.577 177.584 -0.017 0.000 1.157 320 A CA 1.404 53.426 52.037 -0.025 0.000 0.670 320 A CB -1.069 17.907 19.000 -0.038 0.000 0.804 320 A HN 1.877 nan 8.150 nan 0.000 0.453 321 G N -1.347 107.442 108.800 -0.017 0.000 2.203 321 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.263 321 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.263 321 G C 0.192 175.086 174.900 -0.009 0.000 1.012 321 G CA 0.982 46.077 45.100 -0.008 0.000 0.749 321 G HN 1.584 nan 8.290 nan 0.000 0.512 322 S N -2.212 113.475 115.700 -0.021 0.000 2.552 322 S HA 0.659 5.128 4.470 -0.001 0.000 0.272 322 S C 0.847 175.432 174.600 -0.024 0.000 1.150 322 S CA 0.887 59.081 58.200 -0.011 0.000 0.849 322 S CB 1.001 64.200 63.200 -0.001 0.000 1.113 322 S HN 1.101 nan 8.310 nan 0.000 0.458 323 T N -0.261 114.295 114.554 0.002 0.000 3.086 323 T HA 0.218 4.568 4.350 -0.001 0.000 0.250 323 T C 0.345 175.080 174.700 0.060 0.000 1.074 323 T CA 0.144 62.263 62.100 0.031 0.000 0.988 323 T CB -0.595 68.314 68.868 0.067 0.000 0.988 323 T HN 0.648 nan 8.240 nan 0.000 0.530 324 D N 2.524 122.951 120.400 0.044 0.000 2.586 324 D HA 0.010 4.649 4.640 -0.001 0.000 0.234 324 D C 1.548 177.901 176.300 0.089 0.000 1.132 324 D CA 0.639 54.673 54.000 0.057 0.000 0.860 324 D CB 0.870 41.696 40.800 0.044 0.000 1.159 324 D HN 0.269 nan 8.370 nan 0.000 0.490 325 S N 2.555 118.327 115.700 0.120 0.000 2.399 325 S HA -0.202 4.267 4.470 -0.001 0.000 0.231 325 S C 1.347 176.086 174.600 0.232 0.000 1.022 325 S CA 0.916 59.236 58.200 0.200 0.000 0.983 325 S CB -0.047 63.278 63.200 0.209 0.000 0.803 325 S HN 0.566 nan 8.310 nan 0.000 0.480 326 D N 1.872 122.390 120.400 0.197 0.000 2.149 326 D HA 0.021 4.660 4.640 -0.001 0.000 0.201 326 D C 2.001 178.340 176.300 0.065 0.000 0.972 326 D CA 1.065 55.145 54.000 0.133 0.000 0.835 326 D CB -0.221 40.649 40.800 0.116 0.000 0.966 326 D HN 0.522 nan 8.370 nan 0.000 0.476 327 K N 0.486 120.920 120.400 0.056 0.000 2.057 327 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 327 K C 1.154 177.764 176.600 0.017 0.000 1.050 327 K CA 0.361 56.664 56.287 0.027 0.000 0.935 327 K CB -0.003 32.508 32.500 0.019 0.000 0.715 327 K HN -0.030 nan 8.250 nan 0.000 0.439 331 Q N 0.613 120.408 119.800 -0.008 0.000 2.050 331 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 331 Q C 2.050 178.049 176.000 -0.002 0.000 0.980 331 Q CA 1.788 57.584 55.803 -0.011 0.000 0.840 331 Q CB -0.337 28.385 28.738 -0.026 0.000 0.898 331 Q HN 0.746 nan 8.270 nan 0.000 0.424 332 L N 0.569 121.795 121.223 0.004 0.000 2.079 332 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 332 L C 2.115 178.996 176.870 0.019 0.000 1.081 332 L CA 1.278 56.131 54.840 0.021 0.000 0.752 332 L CB -0.244 41.840 42.059 0.040 0.000 0.896 332 L HN 0.128 nan 8.230 nan 0.000 0.433 333 K N 0.162 120.564 120.400 0.003 0.000 2.444 333 K HA 0.010 4.329 4.320 -0.001 0.000 0.193 333 K C 0.440 177.043 176.600 0.005 0.000 1.024 333 K CA 0.124 56.411 56.287 0.000 0.000 1.077 333 K CB 0.212 32.695 32.500 -0.027 0.000 0.833 333 K HN 0.379 nan 8.250 nan 0.000 0.517 337 I N 1.459 122.071 120.570 0.070 0.000 2.359 337 I HA 0.303 4.472 4.170 -0.001 0.000 0.294 337 I C -0.853 175.296 176.117 0.054 0.000 0.987 337 I CA -0.151 61.185 61.300 0.059 0.000 1.225 337 I CB 1.364 39.380 38.000 0.026 0.000 1.366 337 I HN 0.489 nan 8.210 nan 0.000 0.466 338 D N 5.490 125.929 120.400 0.065 0.000 2.351 338 D HA 0.240 4.879 4.640 -0.001 0.000 0.235 338 D C -1.532 174.818 176.300 0.084 0.000 1.331 338 D CA -0.339 53.699 54.000 0.064 0.000 0.959 338 D CB 0.774 41.614 40.800 0.066 0.000 1.432 338 D HN 0.594 nan 8.370 nan 0.000 0.544 339 D N -0.059 120.381 120.400 0.068 0.000 2.781 339 D HA 0.197 4.836 4.640 -0.001 0.000 0.295 339 D C 1.180 177.519 176.300 0.066 0.000 1.143 339 D CA -0.785 53.280 54.000 0.107 0.000 1.076 339 D CB -0.372 40.509 40.800 0.134 0.000 1.444 339 D HN 0.122 nan 8.370 nan 0.000 0.567 340 F N -0.673 119.348 119.950 0.117 0.000 2.333 340 F HA -0.042 4.486 4.527 0.000 0.000 0.300 340 F C 1.718 177.685 175.800 0.278 0.000 1.083 340 F CA 0.536 58.635 58.000 0.165 0.000 1.395 340 F CB -0.675 38.403 39.000 0.129 0.000 1.056 340 F HN 0.349 nan 8.300 nan 0.000 0.529 341 Y N 1.560 121.155 120.300 -1.175 0.000 2.201 341 Y HA 0.492 5.041 4.550 -0.002 0.000 0.292 341 Y C 0.830 176.651 175.900 -0.133 0.000 1.119 341 Y CA 0.182 57.776 58.100 -0.844 0.000 1.127 341 Y CB -0.332 37.440 38.460 -1.147 0.000 1.019 341 Y HN 0.178 nan 8.280 nan 0.000 0.514 342 A N -0.719 121.920 122.820 -0.301 0.000 2.608 342 A HA 0.606 4.925 4.320 -0.001 0.000 0.292 342 A C -1.368 176.174 177.584 -0.070 0.000 1.066 342 A CA -0.889 51.007 52.037 -0.235 0.000 0.676 342 A CB 1.046 19.787 19.000 -0.432 0.000 1.277 342 A HN -0.121 nan 8.150 nan 0.000 0.413 343 K N 0.223 120.616 120.400 -0.013 0.000 2.235 343 K HA 0.847 5.166 4.320 -0.001 0.000 0.266 343 K C 0.339 176.958 176.600 0.033 0.000 0.980 343 K CA -0.052 56.251 56.287 0.026 0.000 0.849 343 K CB 1.307 33.839 32.500 0.052 0.000 1.098 343 K HN 2.181 nan 8.250 nan 0.000 0.445 344 G N 0.766 109.589 108.800 0.038 0.000 2.428 344 G HA2 0.561 4.521 3.960 -0.001 0.000 0.305 344 G HA3 0.561 4.521 3.960 -0.001 0.000 0.305 344 G C -1.854 173.120 174.900 0.123 0.000 1.260 344 G CA -0.377 44.748 45.100 0.041 0.000 0.853 344 G HN 0.813 nan 8.290 nan 0.000 0.480 345 Y N -2.032 118.213 120.300 -0.091 0.000 2.713 345 Y HA 0.792 5.342 4.550 -0.001 0.000 0.335 345 Y C -1.350 174.470 175.900 -0.132 0.000 1.222 345 Y CA -1.697 56.349 58.100 -0.090 0.000 1.061 345 Y CB 0.985 39.406 38.460 -0.066 0.000 1.314 345 Y HN 0.548 nan 8.280 nan 0.000 0.453 346 I N 3.685 124.242 120.570 -0.023 0.000 2.362 346 I HA 0.509 4.678 4.170 -0.001 0.000 0.289 346 I C -0.061 176.025 176.117 -0.051 0.000 0.994 346 I CA -0.838 60.381 61.300 -0.135 0.000 1.158 346 I CB 1.476 39.435 38.000 -0.069 0.000 1.315 346 I HN 0.776 nan 8.210 nan 0.000 0.451 347 R N 3.203 123.595 120.500 -0.180 0.000 2.606 347 R HA 0.518 4.857 4.340 -0.001 0.000 0.249 347 R C 0.538 176.677 176.300 -0.268 0.000 1.127 347 R CA -0.648 55.358 56.100 -0.156 0.000 1.133 347 R CB 0.184 30.348 30.300 -0.228 0.000 1.243 347 R HN 0.411 nan 8.270 nan 0.000 0.558 348 T N 0.771 115.104 114.554 -0.368 0.000 2.665 348 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 348 T C 1.055 175.563 174.700 -0.320 0.000 1.035 348 T CA 2.137 64.034 62.100 -0.340 0.000 1.151 348 T CB -0.558 68.076 68.868 -0.389 0.000 0.862 348 T HN 0.832 nan 8.240 nan 0.000 0.438 349 D N 0.435 120.553 120.400 -0.471 0.000 2.378 349 D HA 0.149 4.788 4.640 -0.001 0.000 0.227 349 D C 1.522 177.723 176.300 -0.165 0.000 1.012 349 D CA 0.941 54.789 54.000 -0.254 0.000 0.905 349 D CB -0.668 40.001 40.800 -0.219 0.000 0.895 349 D HN 0.550 nan 8.370 nan 0.000 0.532 350 G N -0.837 107.846 108.800 -0.196 0.000 2.213 350 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.236 350 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.236 350 G C 0.578 175.385 174.900 -0.155 0.000 0.991 350 G CA 0.222 45.243 45.100 -0.132 0.000 0.629 350 G HN 0.456 nan 8.290 nan 0.000 0.517 354 H N 2.415 121.398 119.070 -0.144 0.000 3.046 354 H HA 0.566 5.121 4.556 -0.001 0.000 0.361 354 H C -1.167 174.162 175.328 0.002 0.000 1.235 354 H CA -0.757 55.244 56.048 -0.078 0.000 1.146 354 H CB 1.235 30.910 29.762 -0.146 0.000 1.859 354 H HN 0.304 nan 8.280 nan 0.000 0.548 361 V N 4.196 124.128 119.914 0.030 0.000 2.521 361 V HA 0.146 4.265 4.120 -0.001 0.000 0.286 361 V C 0.548 176.702 176.094 0.100 0.000 1.034 361 V CA 0.007 62.397 62.300 0.150 0.000 1.045 361 V CB 0.784 32.678 31.823 0.119 0.000 0.974 361 V HN 0.579 nan 8.190 nan 0.000 0.480 362 K N 3.794 124.276 120.400 0.138 0.000 2.380 362 K HA 0.164 4.483 4.320 -0.001 0.000 0.267 362 K C 0.208 176.841 176.600 0.055 0.000 0.990 362 K CA -0.191 56.153 56.287 0.095 0.000 0.946 362 K CB 0.521 33.100 32.500 0.131 0.000 0.937 362 K HN 0.564 nan 8.250 nan 0.000 0.491 363 K N 2.494 122.918 120.400 0.039 0.000 2.319 363 K HA -0.013 4.307 4.320 -0.001 0.000 0.265 363 K C -1.800 174.819 176.600 0.031 0.000 1.000 363 K CA -1.314 54.986 56.287 0.023 0.000 0.943 363 K CB 0.197 32.707 32.500 0.017 0.000 0.950 363 K HN 0.277 nan 8.250 nan 0.000 0.485 364 P HA -0.257 nan 4.420 nan 0.000 0.216 364 P C 1.122 178.441 177.300 0.033 0.000 1.154 364 P CA 1.568 64.681 63.100 0.021 0.000 0.865 364 P CB 0.100 31.800 31.700 0.000 0.000 0.789 365 S N -1.067 114.648 115.700 0.024 0.000 2.507 365 S HA -0.105 4.364 4.470 -0.001 0.000 0.235 365 S C 1.583 176.204 174.600 0.034 0.000 0.988 365 S CA 0.876 59.091 58.200 0.025 0.000 0.944 365 S CB -0.954 62.256 63.200 0.017 0.000 0.762 365 S HN 0.283 nan 8.310 nan 0.000 0.526 366 E N 1.065 121.292 120.200 0.044 0.000 2.447 366 E HA 0.174 4.524 4.350 -0.001 0.000 0.195 366 E C 0.203 176.847 176.600 0.074 0.000 1.028 366 E CA -0.074 56.357 56.400 0.052 0.000 0.876 366 E CB 0.314 30.045 29.700 0.052 0.000 0.885 366 E HN 0.394 nan 8.360 nan 0.000 0.500 367 S N 0.760 116.514 115.700 0.090 0.000 2.465 367 S HA 0.154 4.624 4.470 -0.001 0.000 0.279 367 S C 0.556 175.217 174.600 0.101 0.000 1.201 367 S CA -0.372 57.904 58.200 0.127 0.000 1.053 367 S CB 0.577 63.880 63.200 0.171 0.000 0.953 367 S HN 0.045 nan 8.310 nan 0.000 0.488 368 K N 2.472 122.933 120.400 0.102 0.000 2.355 368 K HA 0.191 4.511 4.320 -0.001 0.000 0.198 368 K C 0.238 176.889 176.600 0.085 0.000 1.039 368 K CA 0.077 56.410 56.287 0.077 0.000 1.075 368 K CB 0.348 32.885 32.500 0.060 0.000 0.870 368 K HN 0.779 nan 8.250 nan 0.000 0.540 369 E N -0.089 120.182 120.200 0.118 0.000 2.429 369 E HA 0.284 4.633 4.350 -0.001 0.000 0.280 369 E C -3.217 173.467 176.600 0.140 0.000 1.068 369 E CA -2.520 53.948 56.400 0.114 0.000 0.837 369 E CB 0.470 30.239 29.700 0.116 0.000 1.357 369 E HN -0.306 nan 8.360 nan 0.000 0.455 370 P HA -0.004 nan 4.420 nan 0.000 0.266 370 P C -0.632 176.780 177.300 0.187 0.000 1.195 370 P CA 0.651 63.815 63.100 0.105 0.000 0.768 370 P CB -0.074 31.706 31.700 0.134 0.000 0.838 371 W N -0.195 120.993 121.300 -0.186 0.000 2.303 371 W HA -0.202 4.456 4.660 -0.004 0.000 0.267 371 W C 0.187 176.484 176.519 -0.370 0.000 1.054 371 W CA 0.632 57.585 57.345 -0.654 0.000 0.501 371 W CB -2.462 26.680 29.460 -0.531 0.000 2.076 371 W HN 0.327 nan 8.180 nan 0.000 1.317 372 D N 0.472 120.967 120.400 0.158 0.000 2.435 372 D HA 0.129 4.768 4.640 -0.001 0.000 0.230 372 D C 0.550 177.037 176.300 0.313 0.000 1.215 372 D CA 0.274 54.436 54.000 0.269 0.000 0.947 372 D CB -0.025 40.916 40.800 0.235 0.000 1.048 372 D HN 0.110 nan 8.370 nan 0.000 0.512 373 Y N 2.116 122.531 120.300 0.190 0.000 2.444 373 Y HA 0.217 4.767 4.550 -0.001 0.000 0.252 373 Y C -0.352 175.569 175.900 0.035 0.000 1.091 373 Y CA -0.329 57.772 58.100 0.001 0.000 1.276 373 Y CB -0.080 38.269 38.460 -0.184 0.000 1.170 373 Y HN 0.231 nan 8.280 nan 0.000 0.517 374 Y N 0.623 120.931 120.300 0.013 0.000 2.468 374 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 374 Y C -0.037 175.768 175.900 -0.158 0.000 1.021 374 Y CA -2.436 55.516 58.100 -0.247 0.000 1.079 374 Y CB 1.357 39.351 38.460 -0.777 0.000 1.226 374 Y HN -0.310 nan 8.280 nan 0.000 0.460 375 K N 1.640 122.070 120.400 0.051 0.000 2.244 375 K HA 0.571 4.890 4.320 -0.001 0.000 0.260 375 K C -1.202 175.371 176.600 -0.045 0.000 0.951 375 K CA -0.909 55.382 56.287 0.006 0.000 0.826 375 K CB 2.198 34.706 32.500 0.013 0.000 1.108 375 K HN 0.323 nan 8.250 nan 0.000 0.433 376 V N 4.059 123.948 119.914 -0.041 0.000 2.470 376 V HA -0.019 4.100 4.120 -0.001 0.000 0.276 376 V C 1.212 177.295 176.094 -0.018 0.000 1.040 376 V CA -0.058 62.220 62.300 -0.038 0.000 1.008 376 V CB 1.064 32.875 31.823 -0.019 0.000 0.990 376 V HN 0.670 nan 8.190 nan 0.000 0.477 377 V N 3.945 123.845 119.914 -0.024 0.000 2.426 377 V HA 0.327 4.446 4.120 -0.001 0.000 0.242 377 V C 0.861 176.951 176.094 -0.005 0.000 1.036 377 V CA 1.528 63.817 62.300 -0.019 0.000 1.044 377 V CB -0.013 31.791 31.823 -0.032 0.000 0.688 377 V HN 0.963 nan 8.190 nan 0.000 0.462 378 A N -1.187 121.635 122.820 0.004 0.000 2.589 378 A HA 0.629 4.948 4.320 -0.001 0.000 0.296 378 A C -0.529 177.070 177.584 0.025 0.000 1.062 378 A CA -0.354 51.686 52.037 0.005 0.000 0.686 378 A CB 1.221 20.208 19.000 -0.022 0.000 1.282 378 A HN 0.051 nan 8.150 nan 0.000 0.404 379 T N 1.996 116.561 114.554 0.018 0.000 2.771 379 T HA 0.522 4.871 4.350 -0.001 0.000 0.291 379 T C -0.094 174.527 174.700 -0.132 0.000 0.954 379 T CA 0.237 62.307 62.100 -0.051 0.000 1.045 379 T CB 0.058 68.936 68.868 0.018 0.000 0.917 379 T HN 0.388 nan 8.240 nan 0.000 0.484 380 I N 6.010 126.438 120.570 -0.236 0.000 2.307 380 I HA 0.282 4.451 4.170 -0.001 0.000 0.289 380 I C -2.135 173.856 176.117 -0.210 0.000 1.021 380 I CA -2.514 58.664 61.300 -0.203 0.000 1.224 380 I CB 1.113 38.973 38.000 -0.234 0.000 1.376 380 I HN 0.316 nan 8.210 nan 0.000 0.470 381 P HA 0.035 nan 4.420 nan 0.000 0.268 381 P C 1.073 178.325 177.300 -0.079 0.000 1.205 381 P CA 0.019 63.065 63.100 -0.089 0.000 0.771 381 P CB 0.890 32.568 31.700 -0.037 0.000 0.858 382 G N 2.781 111.555 108.800 -0.042 0.000 2.476 382 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 382 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 382 G C 1.134 176.102 174.900 0.115 0.000 1.164 382 G CA 0.524 45.646 45.100 0.036 0.000 0.768 382 G HN 0.476 nan 8.290 nan 0.000 0.560 383 E N 0.548 120.804 120.200 0.094 0.000 2.267 383 E HA -0.128 4.221 4.350 -0.001 0.000 0.197 383 E C 2.482 179.137 176.600 0.091 0.000 0.998 383 E CA 0.965 57.437 56.400 0.120 0.000 0.830 383 E CB -0.183 29.585 29.700 0.113 0.000 0.751 383 E HN 0.664 nan 8.360 nan 0.000 0.491 384 Q N -0.640 119.177 119.800 0.028 0.000 2.384 384 Q HA 0.227 4.567 4.340 -0.001 0.000 0.207 384 Q C 1.833 177.788 176.000 -0.075 0.000 0.904 384 Q CA 0.540 56.336 55.803 -0.013 0.000 0.933 384 Q CB 0.454 29.171 28.738 -0.036 0.000 1.077 384 Q HN 0.174 nan 8.270 nan 0.000 0.522 385 A N 0.114 122.847 122.820 -0.146 0.000 2.021 385 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 385 A C 0.442 177.700 177.584 -0.543 0.000 1.163 385 A CA 0.636 52.423 52.037 -0.417 0.000 0.676 385 A CB 0.157 18.750 19.000 -0.678 0.000 0.818 385 A HN 0.152 nan 8.150 nan 0.000 0.453 386 F N -0.932 118.983 119.950 -0.058 0.000 2.525 386 F HA 0.409 4.936 4.527 -0.002 0.000 0.346 386 F C 0.945 176.761 175.800 0.026 0.000 1.072 386 F CA -0.738 57.244 58.000 -0.030 0.000 1.033 386 F CB 0.287 39.254 39.000 -0.055 0.000 1.324 386 F HN -0.280 nan 8.300 nan 0.000 0.491 387 T N 0.999 115.722 114.554 0.283 0.000 2.908 387 T HA 0.182 4.531 4.350 -0.001 0.000 0.301 387 T C 0.250 175.118 174.700 0.281 0.000 1.019 387 T CA -0.093 62.139 62.100 0.221 0.000 1.152 387 T CB -0.128 68.883 68.868 0.239 0.000 0.966 387 T HN 0.682 nan 8.240 nan 0.000 0.540 388 T N 0.897 115.545 114.554 0.158 0.000 2.882 388 T HA 0.300 4.649 4.350 -0.001 0.000 0.287 388 T C 1.380 176.032 174.700 -0.081 0.000 1.014 388 T CA -0.972 61.197 62.100 0.115 0.000 1.049 388 T CB 1.070 69.952 68.868 0.023 0.000 1.001 388 T HN 0.572 nan 8.240 nan 0.000 0.525 389 K N 0.400 120.623 120.400 -0.295 0.000 2.074 389 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 389 K C 2.186 178.419 176.600 -0.612 0.000 1.048 389 K CA 1.702 57.381 56.287 -1.013 0.000 0.926 389 K CB -0.157 31.915 32.500 -0.714 0.000 0.713 389 K HN 0.607 nan 8.250 nan 0.000 0.444 390 Q N 0.104 119.721 119.800 -0.306 0.000 2.224 390 Q HA -0.144 4.195 4.340 -0.001 0.000 0.203 390 Q C 1.266 177.167 176.000 -0.166 0.000 0.970 390 Q CA 1.613 57.290 55.803 -0.209 0.000 0.865 390 Q CB 0.175 28.837 28.738 -0.127 0.000 0.922 390 Q HN 0.595 nan 8.270 nan 0.000 0.445 391 E N -1.035 119.082 120.200 -0.139 0.000 2.498 391 E HA 0.084 4.433 4.350 -0.001 0.000 0.203 391 E C 0.080 176.646 176.600 -0.056 0.000 1.013 391 E CA -0.043 56.310 56.400 -0.078 0.000 0.927 391 E CB 0.241 29.916 29.700 -0.041 0.000 1.012 391 E HN -0.090 nan 8.360 nan 0.000 0.482 392 T N 0.846 115.343 114.554 -0.094 0.000 2.932 392 T HA 0.080 4.429 4.350 -0.001 0.000 0.312 392 T C 0.416 175.122 174.700 0.010 0.000 1.071 392 T CA -0.072 62.034 62.100 0.010 0.000 1.128 392 T CB 0.611 69.497 68.868 0.031 0.000 0.984 392 T HN 0.176 nan 8.240 nan 0.000 0.549 393 R N 2.244 122.778 120.500 0.056 0.000 2.468 393 R HA 0.266 4.605 4.340 -0.001 0.000 0.280 393 R C 0.292 176.633 176.300 0.068 0.000 0.963 393 R CA -0.231 55.893 56.100 0.039 0.000 1.083 393 R CB -0.282 30.033 30.300 0.024 0.000 1.200 393 R HN 0.503 nan 8.270 nan 0.000 0.541 394 C N 0.998 120.373 119.300 0.125 0.000 2.442 394 C HA 0.508 4.967 4.460 -0.001 0.000 0.362 394 C C 1.850 176.920 174.990 0.134 0.000 1.242 394 C CA -0.494 58.614 59.018 0.149 0.000 1.741 394 C CB -0.602 27.280 27.740 0.238 0.000 2.378 394 C HN 0.694 nan 8.230 nan 0.000 0.549 395 A N 5.075 127.947 122.820 0.087 0.000 2.125 395 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 395 A C 1.737 179.372 177.584 0.086 0.000 1.156 395 A CA 1.208 53.285 52.037 0.068 0.000 0.671 395 A CB -0.264 18.763 19.000 0.045 0.000 0.794 395 A HN 0.934 nan 8.150 nan 0.000 0.459 396 L N -2.571 118.719 121.223 0.111 0.000 2.592 396 L HA 0.088 4.428 4.340 -0.001 0.000 0.227 396 L C 0.595 177.583 176.870 0.198 0.000 1.127 396 L CA -0.312 54.595 54.840 0.111 0.000 0.884 396 L CB 0.078 42.176 42.059 0.065 0.000 1.065 396 L HN 0.585 nan 8.230 nan 0.000 0.457 397 W N 2.516 123.815 121.300 -0.001 0.000 2.347 397 W HA 0.430 5.089 4.660 -0.001 0.000 0.321 397 W C -0.210 176.310 176.519 0.002 0.000 0.971 397 W CA -1.383 55.963 57.345 0.001 0.000 1.508 397 W CB 0.358 29.821 29.460 0.004 0.000 1.299 397 W HN -0.177 nan 8.180 nan 0.000 0.399 398 K N 0.000 120.498 120.400 0.163 0.000 2.780 398 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 398 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 398 K CB 0.000 32.507 32.500 0.012 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543