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 1p52_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDQATLDKLE AGFKKLQEAS DCKSLLKKHL TKDVFDSIKN KKTGMGATLL DATA SEQUENCE DVIQSGVENL DSGVGIYAPD AESYRTFGPL FDPIIDDYHG GFKLTDKHPP DATA SEQUENCE KQWGDINTLV DLDPAGQFII STRVRCGRSL QGYPFNPCLT AEQYKEMEEK DATA SEQUENCE VSSTLSSMED ELKGTYYPLT GMSKATQQQL IDDHFLFKEG DRFLQTANAC DATA SEQUENCE RYWPTGRGIF HNDAKTFLVW VNEEDHLRII SMQKGGDLKT VYKRLVTAVD DATA SEQUENCE NIESKLPFSH DDRFGFLTFC PTNLGTTMRA SVHIQLPKLA KDRKVLEDIA DATA SEQUENCE SKFNLQVRGT RGDHTESEGG VYDISNKRRL GLTEYQAVRE MQDGILEMIK DATA SEQUENCE MEKAAA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.113 176.094 0.032 0.000 1.182 2 V CA 0.000 62.325 62.300 0.042 0.000 1.235 2 V CB 0.000 31.849 31.823 0.044 0.000 1.184 3 D N 2.848 123.269 120.400 0.034 0.000 2.354 3 D HA 0.193 4.831 4.640 -0.003 0.000 0.238 3 D C 1.120 177.438 176.300 0.029 0.000 1.250 3 D CA -0.217 53.800 54.000 0.029 0.000 0.911 3 D CB 0.831 41.649 40.800 0.030 0.000 1.163 3 D HN 0.443 nan 8.370 nan 0.000 0.456 4 Q N 0.770 120.585 119.800 0.026 0.000 2.124 4 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 4 Q C 1.978 177.997 176.000 0.033 0.000 0.977 4 Q CA 2.239 58.059 55.803 0.027 0.000 0.850 4 Q CB -0.839 27.913 28.738 0.024 0.000 0.901 4 Q HN 0.642 nan 8.270 nan 0.000 0.429 5 A N -0.690 122.149 122.820 0.032 0.000 1.883 5 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 5 A C 2.312 179.920 177.584 0.041 0.000 1.186 5 A CA 2.174 54.231 52.037 0.034 0.000 0.624 5 A CB -1.169 17.849 19.000 0.030 0.000 0.822 5 A HN 0.501 nan 8.150 nan 0.000 0.444 6 T N 0.673 115.252 114.554 0.042 0.000 2.746 6 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 6 T C 1.806 176.544 174.700 0.063 0.000 1.039 6 T CA 1.531 63.661 62.100 0.050 0.000 1.142 6 T CB -0.441 68.456 68.868 0.048 0.000 0.866 6 T HN 0.391 nan 8.240 nan 0.000 0.444 7 L N 0.955 122.211 121.223 0.055 0.000 2.046 7 L HA -0.123 4.216 4.340 -0.003 0.000 0.208 7 L C 2.553 179.479 176.870 0.093 0.000 1.077 7 L CA 1.211 56.090 54.840 0.066 0.000 0.747 7 L CB -0.724 41.360 42.059 0.041 0.000 0.896 7 L HN 0.216 nan 8.230 nan 0.000 0.432 8 D N 0.655 121.098 120.400 0.071 0.000 2.092 8 D HA -0.178 4.460 4.640 -0.003 0.000 0.193 8 D C 2.152 178.501 176.300 0.081 0.000 0.994 8 D CA 1.340 55.382 54.000 0.070 0.000 0.828 8 D CB -0.118 40.711 40.800 0.049 0.000 0.963 8 D HN 0.344 nan 8.370 nan 0.000 0.450 9 K N 0.442 120.886 120.400 0.073 0.000 2.103 9 K HA -0.086 4.233 4.320 -0.003 0.000 0.207 9 K C 2.423 179.087 176.600 0.107 0.000 1.048 9 K CA 0.565 56.894 56.287 0.071 0.000 0.930 9 K CB -0.121 32.413 32.500 0.056 0.000 0.716 9 K HN 0.164 nan 8.250 nan 0.000 0.444 10 L N 1.068 122.386 121.223 0.157 0.000 2.027 10 L HA -0.163 4.175 4.340 -0.003 0.000 0.206 10 L C 2.468 179.536 176.870 0.331 0.000 1.074 10 L CA 1.065 56.072 54.840 0.279 0.000 0.745 10 L CB -0.353 41.906 42.059 0.333 0.000 0.898 10 L HN 0.161 nan 8.230 nan 0.000 0.433 11 E N 0.302 120.687 120.200 0.308 0.000 2.085 11 E HA -0.219 4.130 4.350 -0.003 0.000 0.194 11 E C 2.222 178.900 176.600 0.129 0.000 0.994 11 E CA 1.468 58.007 56.400 0.231 0.000 0.801 11 E CB -0.218 29.590 29.700 0.181 0.000 0.743 11 E HN 0.477 nan 8.360 nan 0.000 0.453 12 A N 1.028 123.909 122.820 0.101 0.000 1.929 12 A HA -0.010 4.309 4.320 -0.003 0.000 0.216 12 A C 2.479 180.080 177.584 0.029 0.000 1.176 12 A CA 1.693 53.763 52.037 0.055 0.000 0.628 12 A CB -0.913 18.113 19.000 0.043 0.000 0.816 12 A HN 0.326 nan 8.150 nan 0.000 0.444 13 G N -1.095 107.733 108.800 0.048 0.000 2.421 13 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.216 13 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.216 13 G C 1.471 176.343 174.900 -0.046 0.000 1.171 13 G CA 1.126 46.234 45.100 0.014 0.000 0.775 13 G HN 0.477 nan 8.290 nan 0.000 0.543 14 F N 1.860 121.662 119.950 -0.245 0.000 2.126 14 F HA -0.060 4.466 4.527 -0.003 0.000 0.299 14 F C 2.576 178.213 175.800 -0.271 0.000 1.096 14 F CA 2.037 59.775 58.000 -0.437 0.000 1.255 14 F CB -0.103 38.283 39.000 -1.024 0.000 0.997 14 F HN 0.135 nan 8.300 nan 0.000 0.479 15 K N 1.186 121.542 120.400 -0.073 0.000 1.987 15 K HA -0.275 4.043 4.320 -0.003 0.000 0.216 15 K C 2.258 178.756 176.600 -0.169 0.000 1.051 15 K CA 2.300 58.535 56.287 -0.086 0.000 0.942 15 K CB -0.723 31.778 32.500 0.002 0.000 0.722 15 K HN 0.259 nan 8.250 nan 0.000 0.444 16 K N 0.226 120.554 120.400 -0.120 0.000 2.089 16 K HA -0.196 4.122 4.320 -0.003 0.000 0.210 16 K C 2.086 178.590 176.600 -0.160 0.000 1.048 16 K CA 1.963 58.182 56.287 -0.112 0.000 0.926 16 K CB -0.291 32.163 32.500 -0.077 0.000 0.714 16 K HN 0.239 nan 8.250 nan 0.000 0.448 17 L N 0.633 121.717 121.223 -0.232 0.000 2.079 17 L HA -0.251 4.088 4.340 -0.003 0.000 0.210 17 L C 2.729 179.432 176.870 -0.279 0.000 1.081 17 L CA 1.050 55.735 54.840 -0.259 0.000 0.752 17 L CB -0.510 41.344 42.059 -0.341 0.000 0.896 17 L HN 0.314 nan 8.230 nan 0.000 0.433 18 Q N 0.333 119.918 119.800 -0.358 0.000 2.016 18 Q HA -0.191 4.147 4.340 -0.003 0.000 0.200 18 Q C 1.886 177.786 176.000 -0.166 0.000 0.978 18 Q CA 1.420 57.053 55.803 -0.284 0.000 0.833 18 Q CB -0.526 28.034 28.738 -0.297 0.000 0.895 18 Q HN 0.557 nan 8.270 nan 0.000 0.427 19 E N 0.715 120.833 120.200 -0.136 0.000 2.510 19 E HA -0.000 4.348 4.350 -0.003 0.000 0.202 19 E C 0.076 176.628 176.600 -0.081 0.000 1.072 19 E CA 0.399 56.745 56.400 -0.089 0.000 0.883 19 E CB -0.022 29.636 29.700 -0.071 0.000 0.818 19 E HN 0.191 nan 8.360 nan 0.000 0.548 20 A N 1.466 124.227 122.820 -0.097 0.000 3.215 20 A HA 0.126 4.445 4.320 -0.003 0.000 0.269 20 A C 1.548 179.088 177.584 -0.073 0.000 1.517 20 A CA -0.221 51.769 52.037 -0.078 0.000 1.221 20 A CB -0.375 18.575 19.000 -0.084 0.000 1.160 20 A HN 0.184 nan 8.150 nan 0.000 0.620 21 S N 0.054 115.716 115.700 -0.063 0.000 2.461 21 S HA -0.174 4.295 4.470 -0.003 0.000 0.246 21 S C 0.567 175.140 174.600 -0.046 0.000 1.007 21 S CA 1.716 59.883 58.200 -0.055 0.000 0.976 21 S CB -0.194 62.980 63.200 -0.044 0.000 0.763 21 S HN 0.605 nan 8.310 nan 0.000 0.508 22 D N 0.118 120.494 120.400 -0.040 0.000 2.395 22 D HA 0.205 4.844 4.640 -0.003 0.000 0.213 22 D C 0.093 176.376 176.300 -0.028 0.000 1.110 22 D CA -0.151 53.831 54.000 -0.030 0.000 0.835 22 D CB 0.169 40.956 40.800 -0.022 0.000 0.965 22 D HN 0.429 nan 8.370 nan 0.000 0.505 23 C N 1.600 120.876 119.300 -0.040 0.000 2.585 23 C HA 0.222 4.681 4.460 -0.003 0.000 0.406 23 C C 1.177 176.146 174.990 -0.035 0.000 1.312 23 C CA -0.198 58.798 59.018 -0.035 0.000 1.924 23 C CB -0.418 27.290 27.740 -0.054 0.000 2.578 23 C HN 0.134 nan 8.230 nan 0.000 0.580 24 K N 3.730 124.119 120.400 -0.018 0.000 2.537 24 K HA 0.131 4.449 4.320 -0.003 0.000 0.206 24 K C 0.627 177.219 176.600 -0.012 0.000 1.041 24 K CA -0.047 56.229 56.287 -0.018 0.000 1.090 24 K CB 0.390 32.886 32.500 -0.008 0.000 0.833 24 K HN 0.793 nan 8.250 nan 0.000 0.493 25 S N -0.208 115.483 115.700 -0.015 0.000 2.592 25 S HA 0.194 4.662 4.470 -0.003 0.000 0.271 25 S C 1.238 175.832 174.600 -0.010 0.000 1.326 25 S CA -0.669 57.525 58.200 -0.010 0.000 1.024 25 S CB 0.828 64.020 63.200 -0.014 0.000 0.921 25 S HN 0.187 nan 8.310 nan 0.000 0.527 26 L N 1.260 122.494 121.223 0.018 0.000 2.265 26 L HA -0.067 4.271 4.340 -0.003 0.000 0.215 26 L C 2.353 179.278 176.870 0.092 0.000 1.117 26 L CA 0.675 55.576 54.840 0.102 0.000 0.782 26 L CB -0.739 41.398 42.059 0.129 0.000 0.914 26 L HN 0.729 nan 8.230 nan 0.000 0.441 27 L N 0.664 121.886 121.223 -0.002 0.000 1.994 27 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 27 L C 2.572 179.427 176.870 -0.026 0.000 1.071 27 L CA 1.957 56.781 54.840 -0.027 0.000 0.745 27 L CB -0.587 41.435 42.059 -0.062 0.000 0.892 27 L HN 0.048 nan 8.230 nan 0.000 0.431 28 K N 0.391 120.756 120.400 -0.059 0.000 2.032 28 K HA -0.264 4.054 4.320 -0.003 0.000 0.209 28 K C 2.310 178.845 176.600 -0.108 0.000 1.048 28 K CA 2.270 58.496 56.287 -0.101 0.000 0.927 28 K CB -0.483 31.956 32.500 -0.100 0.000 0.712 28 K HN 0.431 nan 8.250 nan 0.000 0.441 29 K N -0.897 119.430 120.400 -0.123 0.000 2.057 29 K HA -0.170 4.149 4.320 -0.003 0.000 0.207 29 K C 1.401 177.797 176.600 -0.340 0.000 1.049 29 K CA 1.623 57.758 56.287 -0.254 0.000 0.931 29 K CB -0.121 32.166 32.500 -0.355 0.000 0.714 29 K HN 0.408 nan 8.250 nan 0.000 0.440 30 H N -0.735 118.339 119.070 0.007 0.000 2.586 30 H HA 0.065 4.620 4.556 -0.003 0.000 0.273 30 H C -0.185 175.182 175.328 0.065 0.000 0.997 30 H CA -0.071 55.998 56.048 0.035 0.000 1.177 30 H CB 0.545 30.326 29.762 0.033 0.000 1.471 30 H HN 0.077 nan 8.280 nan 0.000 0.538 31 L N 3.726 125.033 121.223 0.141 0.000 2.422 31 L HA 0.129 4.468 4.340 -0.003 0.000 0.256 31 L C 0.682 177.714 176.870 0.270 0.000 1.202 31 L CA -0.342 54.619 54.840 0.201 0.000 1.119 31 L CB -0.358 41.804 42.059 0.172 0.000 1.383 31 L HN 0.040 nan 8.230 nan 0.000 0.411 32 T N -1.484 113.219 114.554 0.249 0.000 2.849 32 T HA 0.156 4.504 4.350 -0.003 0.000 0.284 32 T C 1.141 176.040 174.700 0.331 0.000 1.004 32 T CA -0.509 61.745 62.100 0.257 0.000 1.021 32 T CB 1.052 70.019 68.868 0.164 0.000 1.013 32 T HN 0.498 nan 8.240 nan 0.000 0.527 33 K N 0.053 120.625 120.400 0.288 0.000 2.147 33 K HA -0.180 4.138 4.320 -0.003 0.000 0.205 33 K C 1.910 178.573 176.600 0.104 0.000 1.049 33 K CA 1.465 57.802 56.287 0.083 0.000 0.936 33 K CB -0.205 32.311 32.500 0.026 0.000 0.722 33 K HN 0.790 nan 8.250 nan 0.000 0.446 34 D N 0.079 120.547 120.400 0.113 0.000 2.097 34 D HA -0.144 4.494 4.640 -0.003 0.000 0.195 34 D C 1.788 178.147 176.300 0.099 0.000 0.989 34 D CA 1.214 55.266 54.000 0.086 0.000 0.827 34 D CB 0.132 40.981 40.800 0.082 0.000 0.966 34 D HN 0.017 nan 8.370 nan 0.000 0.456 35 V N 0.844 120.846 119.914 0.146 0.000 2.261 35 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 35 V C 2.382 178.578 176.094 0.171 0.000 1.047 35 V CA 1.673 64.070 62.300 0.162 0.000 1.015 35 V CB -0.867 31.076 31.823 0.199 0.000 0.642 35 V HN 0.171 nan 8.190 nan 0.000 0.446 36 F N 1.838 121.807 119.950 0.032 0.000 2.025 36 F HA -0.254 4.272 4.527 -0.003 0.000 0.297 36 F C 2.381 178.146 175.800 -0.058 0.000 1.132 36 F CA 2.301 60.278 58.000 -0.038 0.000 1.191 36 F CB -0.727 38.115 39.000 -0.263 0.000 0.963 36 F HN 0.239 nan 8.300 nan 0.000 0.481 37 D N -0.614 119.677 120.400 -0.182 0.000 2.182 37 D HA -0.194 4.445 4.640 -0.003 0.000 0.201 37 D C 2.452 178.655 176.300 -0.161 0.000 0.986 37 D CA 1.502 55.356 54.000 -0.244 0.000 0.847 37 D CB -0.588 40.159 40.800 -0.089 0.000 0.942 37 D HN 0.362 nan 8.370 nan 0.000 0.467 38 S N 0.282 115.942 115.700 -0.067 0.000 2.423 38 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 38 S C 1.861 176.453 174.600 -0.014 0.000 1.014 38 S CA 0.852 59.040 58.200 -0.020 0.000 0.965 38 S CB -0.073 63.146 63.200 0.031 0.000 0.785 38 S HN 0.487 nan 8.310 nan 0.000 0.495 39 I N -2.169 118.392 120.570 -0.015 0.000 4.526 39 I HA 0.302 4.470 4.170 -0.003 0.000 0.330 39 I C 1.551 177.712 176.117 0.074 0.000 1.323 39 I CA -0.156 61.191 61.300 0.078 0.000 1.218 39 I CB -0.200 37.962 38.000 0.270 0.000 1.233 39 I HN 0.086 nan 8.210 nan 0.000 0.430 40 K N 1.623 121.921 120.400 -0.171 0.000 2.286 40 K HA -0.116 4.202 4.320 -0.003 0.000 0.203 40 K C 0.715 177.265 176.600 -0.083 0.000 1.045 40 K CA 2.253 58.386 56.287 -0.256 0.000 0.935 40 K CB -0.760 31.274 32.500 -0.776 0.000 0.737 40 K HN 0.404 nan 8.250 nan 0.000 0.460 41 N N 0.294 118.963 118.700 -0.052 0.000 2.280 41 N HA 0.068 4.807 4.740 -0.003 0.000 0.192 41 N C -0.716 174.818 175.510 0.040 0.000 1.109 41 N CA -0.091 52.953 53.050 -0.009 0.000 0.855 41 N CB 0.495 38.962 38.487 -0.033 0.000 0.974 41 N HN 0.152 nan 8.380 nan 0.000 0.482 42 K N 0.986 121.440 120.400 0.090 0.000 2.185 42 K HA 0.253 4.571 4.320 -0.003 0.000 0.271 42 K C -0.200 176.501 176.600 0.167 0.000 1.013 42 K CA -0.056 56.262 56.287 0.052 0.000 0.943 42 K CB 1.006 33.436 32.500 -0.116 0.000 0.998 42 K HN -0.103 nan 8.250 nan 0.000 0.468 43 K N 1.442 121.885 120.400 0.072 0.000 2.535 43 K HA 0.155 4.473 4.320 -0.003 0.000 0.251 43 K C -0.745 175.892 176.600 0.061 0.000 0.942 43 K CA -0.532 55.840 56.287 0.141 0.000 0.798 43 K CB 1.669 34.230 32.500 0.103 0.000 1.267 43 K HN 0.783 nan 8.250 nan 0.000 0.434 44 T N 0.014 114.639 114.554 0.118 0.000 2.788 44 T HA 0.230 4.578 4.350 -0.003 0.000 0.280 44 T C 1.403 176.136 174.700 0.055 0.000 0.984 44 T CA 0.020 62.160 62.100 0.066 0.000 0.972 44 T CB 1.170 70.113 68.868 0.125 0.000 1.039 44 T HN 0.676 nan 8.240 nan 0.000 0.530 45 G N -0.136 108.685 108.800 0.035 0.000 2.501 45 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.220 45 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.220 45 G C 1.119 176.040 174.900 0.036 0.000 1.114 45 G CA 0.360 45.476 45.100 0.026 0.000 0.757 45 G HN 0.722 nan 8.290 nan 0.000 0.559 46 M N 0.132 119.764 119.600 0.054 0.000 2.484 46 M HA 0.280 4.758 4.480 -0.003 0.000 0.307 46 M C 1.625 177.971 176.300 0.077 0.000 1.149 46 M CA 0.450 55.784 55.300 0.057 0.000 0.972 46 M CB 0.958 33.592 32.600 0.057 0.000 1.400 46 M HN 0.307 nan 8.290 nan 0.000 0.508 47 G N 0.986 109.837 108.800 0.084 0.000 2.205 47 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.261 47 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.261 47 G C 0.318 175.296 174.900 0.129 0.000 0.980 47 G CA 0.143 45.300 45.100 0.095 0.000 0.632 47 G HN 0.688 nan 8.290 nan 0.000 0.533 48 A N 0.732 123.649 122.820 0.161 0.000 2.546 48 A HA 0.598 4.916 4.320 -0.003 0.000 0.243 48 A C 0.974 178.722 177.584 0.273 0.000 1.063 48 A CA 1.735 53.893 52.037 0.202 0.000 0.757 48 A CB 0.087 19.237 19.000 0.249 0.000 0.991 48 A HN 1.924 nan 8.150 nan 0.000 0.503 49 T N 0.098 114.753 114.554 0.169 0.000 2.927 49 T HA 0.450 4.798 4.350 -0.003 0.000 0.286 49 T C 0.865 175.435 174.700 -0.216 0.000 1.040 49 T CA -0.286 61.908 62.100 0.158 0.000 1.010 49 T CB 0.663 69.591 68.868 0.101 0.000 1.177 49 T HN 0.701 nan 8.240 nan 0.000 0.546 50 L N 0.527 121.555 121.223 -0.324 0.000 2.191 50 L HA 0.134 4.473 4.340 -0.003 0.000 0.212 50 L C 2.057 178.784 176.870 -0.238 0.000 1.103 50 L CA 1.469 55.973 54.840 -0.559 0.000 0.769 50 L CB -1.157 40.771 42.059 -0.218 0.000 0.908 50 L HN 0.755 nan 8.230 nan 0.000 0.438 51 L N -0.660 120.511 121.223 -0.087 0.000 2.056 51 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 51 L C 2.025 178.879 176.870 -0.026 0.000 1.078 51 L CA 1.780 56.610 54.840 -0.016 0.000 0.749 51 L CB -0.924 41.150 42.059 0.025 0.000 0.901 51 L HN 0.306 nan 8.230 nan 0.000 0.433 52 D N -0.817 119.564 120.400 -0.032 0.000 2.178 52 D HA -0.153 4.485 4.640 -0.003 0.000 0.201 52 D C 2.234 178.539 176.300 0.009 0.000 0.980 52 D CA 1.529 55.538 54.000 0.015 0.000 0.842 52 D CB 0.053 40.884 40.800 0.052 0.000 0.948 52 D HN 0.331 nan 8.370 nan 0.000 0.472 53 V N 1.692 121.543 119.914 -0.104 0.000 2.302 53 V HA -0.141 3.977 4.120 -0.003 0.000 0.243 53 V C 2.425 178.467 176.094 -0.087 0.000 1.036 53 V CA 1.249 63.481 62.300 -0.112 0.000 1.020 53 V CB -0.325 31.311 31.823 -0.312 0.000 0.657 53 V HN 0.242 nan 8.190 nan 0.000 0.453 54 I N -2.071 118.443 120.570 -0.093 0.000 3.728 54 I HA 0.045 4.213 4.170 -0.003 0.000 0.307 54 I C 2.216 178.333 176.117 0.001 0.000 1.276 54 I CA 0.813 62.081 61.300 -0.052 0.000 1.285 54 I CB -0.370 37.609 38.000 -0.035 0.000 1.038 54 I HN 0.264 nan 8.210 nan 0.000 0.445 55 Q N 1.599 121.409 119.800 0.017 0.000 2.096 55 Q HA -0.281 4.058 4.340 -0.003 0.000 0.208 55 Q C 2.369 178.391 176.000 0.037 0.000 0.993 55 Q CA 2.748 58.566 55.803 0.026 0.000 0.862 55 Q CB -0.112 28.642 28.738 0.027 0.000 0.915 55 Q HN 0.635 nan 8.270 nan 0.000 0.416 56 S N -1.031 114.720 115.700 0.084 0.000 2.370 56 S HA -0.131 4.337 4.470 -0.003 0.000 0.226 56 S C 1.774 176.438 174.600 0.107 0.000 1.033 56 S CA 1.444 59.718 58.200 0.125 0.000 1.011 56 S CB -0.592 62.791 63.200 0.305 0.000 0.852 56 S HN 0.647 nan 8.310 nan 0.000 0.457 57 G N 0.203 109.047 108.800 0.075 0.000 2.448 57 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.218 57 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.218 57 G C 1.424 176.328 174.900 0.007 0.000 1.135 57 G CA 0.886 46.009 45.100 0.038 0.000 0.784 57 G HN 0.470 nan 8.290 nan 0.000 0.543 58 V N 0.676 120.588 119.914 -0.003 0.000 2.323 58 V HA -0.068 4.050 4.120 -0.003 0.000 0.244 58 V C 2.705 178.783 176.094 -0.027 0.000 1.041 58 V CA 1.691 63.977 62.300 -0.022 0.000 1.025 58 V CB -0.166 31.649 31.823 -0.015 0.000 0.656 58 V HN 0.258 nan 8.190 nan 0.000 0.451 59 E N 0.363 120.549 120.200 -0.024 0.000 2.208 59 E HA -0.031 4.317 4.350 -0.003 0.000 0.193 59 E C 0.556 177.114 176.600 -0.072 0.000 0.988 59 E CA 0.506 56.877 56.400 -0.049 0.000 0.828 59 E CB -0.190 29.475 29.700 -0.057 0.000 0.763 59 E HN 0.563 nan 8.360 nan 0.000 0.478 60 N N 1.118 119.786 118.700 -0.053 0.000 2.800 60 N HA 0.165 4.903 4.740 -0.003 0.000 0.240 60 N C 0.853 176.384 175.510 0.035 0.000 1.096 60 N CA -0.038 52.974 53.050 -0.064 0.000 0.877 60 N CB 1.267 39.657 38.487 -0.162 0.000 1.138 60 N HN 0.028 nan 8.380 nan 0.000 0.509 61 L N 0.373 121.598 121.223 0.004 0.000 2.265 61 L HA -0.174 4.164 4.340 -0.003 0.000 0.215 61 L C 1.586 178.487 176.870 0.051 0.000 1.117 61 L CA 1.088 55.935 54.840 0.012 0.000 0.782 61 L CB -0.180 41.869 42.059 -0.016 0.000 0.914 61 L HN 0.359 nan 8.230 nan 0.000 0.441 62 D N -1.400 119.054 120.400 0.089 0.000 2.352 62 D HA -0.044 4.595 4.640 -0.003 0.000 0.232 62 D C 0.706 177.127 176.300 0.202 0.000 1.055 62 D CA 0.034 54.114 54.000 0.134 0.000 0.891 62 D CB -0.205 40.680 40.800 0.142 0.000 0.897 62 D HN 0.039 nan 8.370 nan 0.000 0.529 63 S N -0.255 115.573 115.700 0.213 0.000 2.568 63 S HA 0.372 4.840 4.470 -0.003 0.000 0.282 63 S C 1.518 176.155 174.600 0.062 0.000 1.338 63 S CA -0.025 58.261 58.200 0.143 0.000 1.045 63 S CB 1.486 64.767 63.200 0.134 0.000 0.873 63 S HN 0.466 nan 8.310 nan 0.000 0.516 64 G N 1.034 109.841 108.800 0.011 0.000 2.510 64 G HA2 0.074 4.033 3.960 -0.003 0.000 0.212 64 G HA3 0.074 4.033 3.960 -0.003 0.000 0.212 64 G C 0.894 175.768 174.900 -0.044 0.000 1.151 64 G CA 0.262 45.355 45.100 -0.010 0.000 0.817 64 G HN 0.520 nan 8.290 nan 0.000 0.534 65 V N -0.400 119.445 119.914 -0.116 0.000 2.870 65 V HA 0.490 4.609 4.120 -0.003 0.000 0.232 65 V C 2.225 178.218 176.094 -0.168 0.000 1.161 65 V CA 1.278 63.478 62.300 -0.168 0.000 1.204 65 V CB -0.240 31.392 31.823 -0.318 0.000 1.003 65 V HN 0.717 nan 8.190 nan 0.000 0.499 66 G N 1.232 109.910 108.800 -0.204 0.000 2.175 66 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.244 66 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.244 66 G C 0.133 174.915 174.900 -0.197 0.000 0.982 66 G CA 0.334 45.353 45.100 -0.135 0.000 0.641 66 G HN 0.861 nan 8.290 nan 0.000 0.527 67 I N -3.464 116.873 120.570 -0.389 0.000 2.969 67 I HA 0.924 5.093 4.170 -0.003 0.000 0.307 67 I C -0.782 174.975 176.117 -0.601 0.000 1.149 67 I CA -1.903 59.168 61.300 -0.381 0.000 1.008 67 I CB 1.933 39.646 38.000 -0.479 0.000 1.232 67 I HN -0.071 nan 8.210 nan 0.000 0.435 68 Y N 1.854 121.983 120.300 -0.285 0.000 2.615 68 Y HA 0.733 5.282 4.550 -0.003 0.000 0.341 68 Y C -0.194 175.603 175.900 -0.172 0.000 1.089 68 Y CA -1.009 56.810 58.100 -0.469 0.000 1.049 68 Y CB 2.273 40.144 38.460 -0.982 0.000 1.296 68 Y HN 0.782 nan 8.280 nan 0.000 0.470 69 A N 2.526 125.266 122.820 -0.133 0.000 2.280 69 A HA 0.494 4.813 4.320 -0.003 0.000 0.320 69 A C -2.338 175.472 177.584 0.378 0.000 1.366 69 A CA -1.608 50.374 52.037 -0.090 0.000 0.938 69 A CB 0.369 18.838 19.000 -0.885 0.000 1.157 69 A HN 0.567 nan 8.150 nan 0.000 0.536 70 P HA -0.075 nan 4.420 nan 0.000 0.218 70 P C -0.152 177.428 177.300 0.467 0.000 1.149 70 P CA 1.780 65.155 63.100 0.457 0.000 0.817 70 P CB 0.127 32.000 31.700 0.288 0.000 0.785 71 D N -4.377 116.267 120.400 0.408 0.000 2.615 71 D HA 0.370 5.009 4.640 -0.003 0.000 0.267 71 D C 0.592 177.009 176.300 0.196 0.000 1.236 71 D CA -0.847 53.278 54.000 0.208 0.000 0.839 71 D CB 0.152 41.003 40.800 0.084 0.000 1.380 71 D HN -0.150 nan 8.370 nan 0.000 0.433 72 A N 0.084 122.883 122.820 -0.036 0.000 1.908 72 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 72 A C 1.818 179.515 177.584 0.189 0.000 1.181 72 A CA 2.030 54.173 52.037 0.177 0.000 0.627 72 A CB -0.955 18.064 19.000 0.032 0.000 0.818 72 A HN 0.731 nan 8.150 nan 0.000 0.445 73 E N 0.016 120.275 120.200 0.098 0.000 2.118 73 E HA -0.172 4.177 4.350 -0.003 0.000 0.195 73 E C 2.103 178.747 176.600 0.073 0.000 0.992 73 E CA 1.284 57.733 56.400 0.081 0.000 0.804 73 E CB -0.105 29.624 29.700 0.048 0.000 0.741 73 E HN 0.599 nan 8.360 nan 0.000 0.458 74 S N -0.186 115.568 115.700 0.090 0.000 2.402 74 S HA -0.197 4.271 4.470 -0.003 0.000 0.233 74 S C 1.512 176.074 174.600 -0.062 0.000 1.030 74 S CA 1.124 59.422 58.200 0.165 0.000 1.003 74 S CB -0.427 62.915 63.200 0.237 0.000 0.813 74 S HN 0.418 nan 8.310 nan 0.000 0.477 75 Y N 1.220 121.358 120.300 -0.270 0.000 2.256 75 Y HA -0.122 4.426 4.550 -0.003 0.000 0.288 75 Y C 2.650 178.505 175.900 -0.076 0.000 1.155 75 Y CA 1.077 58.841 58.100 -0.560 0.000 1.203 75 Y CB 0.011 38.179 38.460 -0.487 0.000 0.980 75 Y HN 0.155 nan 8.280 nan 0.000 0.530 76 R N -1.739 118.870 120.500 0.182 0.000 2.167 76 R HA 0.014 4.352 4.340 -0.003 0.000 0.201 76 R C 2.120 178.454 176.300 0.057 0.000 1.024 76 R CA 1.156 57.358 56.100 0.170 0.000 1.053 76 R CB -0.372 30.014 30.300 0.144 0.000 0.987 76 R HN 0.089 nan 8.270 nan 0.000 0.493 77 T N 0.716 115.226 114.554 -0.074 0.000 2.759 77 T HA -0.094 4.255 4.350 -0.003 0.000 0.269 77 T C 0.700 175.093 174.700 -0.512 0.000 1.042 77 T CA 1.345 63.226 62.100 -0.364 0.000 1.140 77 T CB -0.081 68.425 68.868 -0.602 0.000 0.864 77 T HN 0.115 nan 8.240 nan 0.000 0.455 78 F N 0.312 120.390 119.950 0.213 0.000 2.772 78 F HA 0.422 4.947 4.527 -0.003 0.000 0.302 78 F C 1.921 177.953 175.800 0.387 0.000 1.136 78 F CA -0.930 57.238 58.000 0.281 0.000 1.322 78 F CB -0.140 39.066 39.000 0.343 0.000 0.967 78 F HN 0.086 nan 8.300 nan 0.000 0.513 79 G N 1.808 110.838 108.800 0.384 0.000 2.505 79 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.220 79 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.220 79 G C -0.632 174.465 174.900 0.328 0.000 1.145 79 G CA 0.895 46.226 45.100 0.385 0.000 0.761 79 G HN 0.234 nan 8.290 nan 0.000 0.571 80 P HA -0.086 nan 4.420 nan 0.000 0.219 80 P C 1.702 179.117 177.300 0.191 0.000 1.144 80 P CA 0.730 63.946 63.100 0.192 0.000 0.806 80 P CB 0.033 31.830 31.700 0.162 0.000 0.771 81 L N -3.133 118.217 121.223 0.212 0.000 2.349 81 L HA 0.231 4.570 4.340 -0.003 0.000 0.200 81 L C 2.030 178.922 176.870 0.037 0.000 1.064 81 L CA 1.184 56.084 54.840 0.099 0.000 0.821 81 L CB -1.092 40.980 42.059 0.022 0.000 1.027 81 L HN -0.204 nan 8.230 nan 0.000 0.476 82 F N 0.847 120.883 119.950 0.143 0.000 2.069 82 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 82 F C 2.264 178.146 175.800 0.136 0.000 1.113 82 F CA 1.863 59.941 58.000 0.130 0.000 1.214 82 F CB -0.546 38.575 39.000 0.202 0.000 0.978 82 F HN 0.164 nan 8.300 nan 0.000 0.474 83 D N 0.367 120.995 120.400 0.380 0.000 2.126 83 D HA -0.189 4.449 4.640 -0.003 0.000 0.190 83 D C -0.341 176.061 176.300 0.170 0.000 1.001 83 D CA 2.024 56.208 54.000 0.306 0.000 0.841 83 D CB -2.034 38.924 40.800 0.263 0.000 0.949 83 D HN 0.226 nan 8.370 nan 0.000 0.446 84 P HA -0.050 nan 4.420 nan 0.000 0.217 84 P C 1.985 179.037 177.300 -0.415 0.000 1.151 84 P CA 0.854 63.861 63.100 -0.155 0.000 0.828 84 P CB 0.066 31.679 31.700 -0.145 0.000 0.788 85 I N -0.545 119.835 120.570 -0.317 0.000 2.252 85 I HA -0.196 3.973 4.170 -0.003 0.000 0.245 85 I C 2.651 178.760 176.117 -0.013 0.000 1.102 85 I CA 1.231 62.391 61.300 -0.233 0.000 1.385 85 I CB -0.442 37.478 38.000 -0.133 0.000 1.064 85 I HN -0.173 nan 8.210 nan 0.000 0.414 86 I N 0.677 121.316 120.570 0.115 0.000 2.252 86 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 86 I C 2.259 178.558 176.117 0.304 0.000 1.102 86 I CA 1.674 63.133 61.300 0.264 0.000 1.385 86 I CB -0.403 37.788 38.000 0.319 0.000 1.064 86 I HN 0.269 nan 8.210 nan 0.000 0.414 87 D N 0.949 121.494 120.400 0.242 0.000 2.104 87 D HA -0.280 4.359 4.640 -0.003 0.000 0.194 87 D C 1.900 178.296 176.300 0.160 0.000 0.994 87 D CA 1.664 55.808 54.000 0.240 0.000 0.830 87 D CB -0.071 40.827 40.800 0.162 0.000 0.959 87 D HN 0.202 nan 8.370 nan 0.000 0.452 88 D N -1.203 119.243 120.400 0.077 0.000 2.077 88 D HA -0.231 4.408 4.640 -0.003 0.000 0.193 88 D C 2.024 178.354 176.300 0.050 0.000 0.989 88 D CA 1.019 55.066 54.000 0.079 0.000 0.831 88 D CB -0.709 40.159 40.800 0.112 0.000 0.979 88 D HN 0.338 nan 8.370 nan 0.000 0.449 89 Y N 1.171 121.433 120.300 -0.062 0.000 2.081 89 Y HA -0.229 4.319 4.550 -0.003 0.000 0.280 89 Y C 2.223 177.990 175.900 -0.221 0.000 1.163 89 Y CA 2.110 60.100 58.100 -0.184 0.000 1.135 89 Y CB -0.535 37.727 38.460 -0.330 0.000 0.970 89 Y HN 0.226 nan 8.280 nan 0.000 0.498 90 H N -0.121 118.955 119.070 0.011 0.000 2.556 90 H HA 0.165 4.719 4.556 -0.003 0.000 0.273 90 H C 1.627 176.937 175.328 -0.030 0.000 1.030 90 H CA 0.704 56.726 56.048 -0.043 0.000 1.156 90 H CB -0.633 29.170 29.762 0.068 0.000 1.326 90 H HN 0.585 nan 8.280 nan 0.000 0.609 91 G N 0.509 109.323 108.800 0.024 0.000 2.221 91 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.265 91 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.265 91 G C 0.588 175.543 174.900 0.093 0.000 1.041 91 G CA 0.569 45.687 45.100 0.030 0.000 0.807 91 G HN 0.887 nan 8.290 nan 0.000 0.502 92 G N -1.770 107.122 108.800 0.155 0.000 2.881 92 G HA2 0.396 4.355 3.960 -0.003 0.000 0.597 92 G HA3 0.396 4.355 3.960 -0.003 0.000 0.597 92 G C -0.753 174.312 174.900 0.274 0.000 1.188 92 G CA 0.018 45.215 45.100 0.161 0.000 1.218 92 G HN 1.708 nan 8.290 nan 0.000 0.544 93 F N 3.436 123.437 119.950 0.085 0.000 3.358 93 F HA 0.446 4.972 4.527 -0.003 0.000 0.396 93 F C 0.438 176.283 175.800 0.075 0.000 1.225 93 F CA -0.940 57.111 58.000 0.086 0.000 1.280 93 F CB 0.832 39.910 39.000 0.130 0.000 2.012 93 F HN 0.398 nan 8.300 nan 0.000 0.685 94 K N 3.775 124.044 120.400 -0.219 0.000 2.344 94 K HA 0.135 4.454 4.320 -0.003 0.000 0.260 94 K C 1.211 177.689 176.600 -0.203 0.000 0.988 94 K CA -0.340 55.851 56.287 -0.160 0.000 0.909 94 K CB 0.802 33.208 32.500 -0.156 0.000 0.968 94 K HN 0.672 nan 8.250 nan 0.000 0.505 95 L N 1.174 122.352 121.223 -0.076 0.000 2.127 95 L HA -0.201 4.137 4.340 -0.003 0.000 0.211 95 L C 2.197 178.993 176.870 -0.123 0.000 1.089 95 L CA 1.676 56.490 54.840 -0.044 0.000 0.757 95 L CB -0.439 41.620 42.059 0.000 0.000 0.899 95 L HN 0.879 nan 8.230 nan 0.000 0.434 96 T N -5.320 109.139 114.554 -0.160 0.000 3.081 96 T HA 0.066 4.415 4.350 -0.003 0.000 0.250 96 T C 0.604 175.151 174.700 -0.255 0.000 1.100 96 T CA -0.431 61.567 62.100 -0.169 0.000 1.038 96 T CB -0.151 68.646 68.868 -0.118 0.000 0.962 96 T HN 0.029 nan 8.240 nan 0.000 0.516 97 D N 1.933 122.068 120.400 -0.441 0.000 2.344 97 D HA 0.398 5.036 4.640 -0.003 0.000 0.244 97 D C 0.012 176.001 176.300 -0.518 0.000 1.134 97 D CA 0.095 53.740 54.000 -0.592 0.000 0.930 97 D CB 0.886 41.056 40.800 -1.050 0.000 1.175 97 D HN 0.303 nan 8.370 nan 0.000 0.437 98 K N 0.467 120.720 120.400 -0.245 0.000 2.468 98 K HA 0.155 4.474 4.320 -0.003 0.000 0.252 98 K C -0.401 176.308 176.600 0.181 0.000 0.932 98 K CA -0.725 55.566 56.287 0.007 0.000 0.794 98 K CB 2.503 34.974 32.500 -0.048 0.000 1.241 98 K HN 0.470 nan 8.250 nan 0.000 0.428 99 H N 4.699 123.898 119.070 0.215 0.000 2.886 99 H HA 0.101 4.655 4.556 -0.003 0.000 0.329 99 H C -2.059 173.306 175.328 0.061 0.000 1.044 99 H CA -0.828 55.304 56.048 0.140 0.000 1.456 99 H CB 0.858 30.619 29.762 -0.002 0.000 1.464 99 H HN 0.357 nan 8.280 nan 0.000 0.573 100 P HA 0.140 nan 4.420 nan 0.000 0.272 100 P C -2.737 174.468 177.300 -0.158 0.000 1.240 100 P CA -1.316 61.635 63.100 -0.249 0.000 0.791 100 P CB -0.151 31.406 31.700 -0.239 0.000 0.978 101 P HA 0.034 nan 4.420 nan 0.000 0.268 101 P C 0.191 177.477 177.300 -0.023 0.000 1.208 101 P CA 0.129 63.218 63.100 -0.019 0.000 0.777 101 P CB 0.229 31.906 31.700 -0.038 0.000 0.875 102 K N 2.815 123.210 120.400 -0.009 0.000 2.472 102 K HA -0.040 4.278 4.320 -0.003 0.000 0.280 102 K C -0.393 176.102 176.600 -0.176 0.000 1.028 102 K CA 0.587 56.824 56.287 -0.083 0.000 1.045 102 K CB -0.075 32.372 32.500 -0.088 0.000 0.902 102 K HN 0.367 nan 8.250 nan 0.000 0.478 103 Q N 5.054 124.736 119.800 -0.198 0.000 2.483 103 Q HA 0.188 4.526 4.340 -0.003 0.000 0.245 103 Q C -0.592 175.438 176.000 0.050 0.000 0.902 103 Q CA -0.217 55.540 55.803 -0.077 0.000 0.767 103 Q CB 0.320 29.064 28.738 0.011 0.000 1.341 103 Q HN 0.655 nan 8.270 nan 0.000 0.453 104 W N 3.183 124.590 121.300 0.178 0.000 2.467 104 W HA 0.273 4.931 4.660 -0.004 0.000 0.275 104 W C 1.312 178.042 176.519 0.352 0.000 1.239 104 W CA 0.698 58.201 57.345 0.264 0.000 1.266 104 W CB 0.310 29.841 29.460 0.118 0.000 1.112 104 W HN 0.941 nan 8.180 nan 0.000 0.576 105 G N 0.775 109.773 108.800 0.330 0.000 2.760 105 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.246 105 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.246 105 G C -1.007 173.874 174.900 -0.032 0.000 1.359 105 G CA -0.407 44.658 45.100 -0.058 0.000 0.861 105 G HN 0.035 nan 8.290 nan 0.000 0.541 106 D N 0.250 120.474 120.400 -0.294 0.000 2.359 106 D HA 0.331 4.969 4.640 -0.003 0.000 0.250 106 D C 1.907 178.258 176.300 0.085 0.000 1.264 106 D CA -0.317 53.636 54.000 -0.079 0.000 0.911 106 D CB -0.034 40.694 40.800 -0.119 0.000 1.056 106 D HN 0.419 nan 8.370 nan 0.000 0.499 107 I N 2.798 123.473 120.570 0.174 0.000 2.423 107 I HA -0.264 3.905 4.170 -0.003 0.000 0.254 107 I C 1.750 177.961 176.117 0.156 0.000 1.151 107 I CA 0.429 61.874 61.300 0.243 0.000 1.421 107 I CB -0.136 38.000 38.000 0.226 0.000 1.079 107 I HN 0.352 nan 8.210 nan 0.000 0.431 108 N N 0.532 119.293 118.700 0.102 0.000 2.453 108 N HA -0.118 4.621 4.740 -0.003 0.000 0.183 108 N C 1.841 177.399 175.510 0.079 0.000 1.041 108 N CA 1.790 54.885 53.050 0.074 0.000 0.900 108 N CB -0.308 38.208 38.487 0.049 0.000 0.961 108 N HN 0.499 nan 8.380 nan 0.000 0.443 109 T N -1.804 112.815 114.554 0.109 0.000 3.088 109 T HA 0.148 4.496 4.350 -0.003 0.000 0.259 109 T C 1.051 175.816 174.700 0.108 0.000 1.122 109 T CA 0.012 62.184 62.100 0.120 0.000 1.095 109 T CB -0.028 68.947 68.868 0.178 0.000 0.930 109 T HN -0.013 nan 8.240 nan 0.000 0.508 110 L N 2.502 123.783 121.223 0.097 0.000 2.436 110 L HA 0.601 4.939 4.340 -0.003 0.000 0.265 110 L C 0.404 177.292 176.870 0.029 0.000 1.168 110 L CA -1.030 53.830 54.840 0.033 0.000 0.815 110 L CB 1.070 43.128 42.059 -0.001 0.000 1.109 110 L HN 0.143 nan 8.230 nan 0.000 0.462 111 V N -2.662 117.257 119.914 0.008 0.000 3.164 111 V HA 0.640 4.759 4.120 -0.003 0.000 0.313 111 V C -0.090 176.010 176.094 0.010 0.000 1.188 111 V CA -0.660 61.648 62.300 0.013 0.000 1.058 111 V CB 1.422 33.251 31.823 0.010 0.000 1.110 111 V HN 0.790 nan 8.190 nan 0.000 0.453 112 D N 0.015 120.424 120.400 0.015 0.000 2.425 112 D HA 0.484 5.123 4.640 -0.003 0.000 0.247 112 D C 0.824 177.132 176.300 0.013 0.000 1.147 112 D CA 0.158 54.168 54.000 0.018 0.000 0.879 112 D CB 0.785 nan 40.800 nan 0.000 1.179 112 D HN 0.753 nan 8.370 nan 0.000 0.456 113 L N -0.067 121.165 121.223 0.014 0.000 2.341 113 L HA 0.150 4.488 4.340 -0.003 0.000 0.214 113 L C 0.691 177.578 176.870 0.029 0.000 1.115 113 L CA 0.697 55.543 54.840 0.009 0.000 0.820 113 L CB 0.362 42.425 42.059 0.006 0.000 0.944 113 L HN 0.606 nan 8.230 nan 0.000 0.452 114 D N -1.529 118.900 120.400 0.048 0.000 2.826 114 D HA 0.146 4.784 4.640 -0.003 0.000 0.239 114 D C -1.838 174.500 176.300 0.064 0.000 1.329 114 D CA -1.044 53.006 54.000 0.084 0.000 0.854 114 D CB 0.790 41.669 40.800 0.133 0.000 1.494 114 D HN -0.232 nan 8.370 nan 0.000 0.540 115 P HA -0.159 nan 4.420 nan 0.000 0.217 115 P C 1.265 178.582 177.300 0.027 0.000 1.158 115 P CA 1.799 64.919 63.100 0.034 0.000 0.887 115 P CB 0.274 31.992 31.700 0.031 0.000 0.792 116 A N -1.199 121.640 122.820 0.033 0.000 2.119 116 A HA 0.261 4.579 4.320 -0.003 0.000 0.217 116 A C 1.760 179.330 177.584 -0.023 0.000 1.153 116 A CA 1.124 53.165 52.037 0.006 0.000 0.692 116 A CB -1.449 17.556 19.000 0.009 0.000 0.799 116 A HN 0.292 nan 8.150 nan 0.000 0.458 117 G N -1.201 107.596 108.800 -0.006 0.000 2.198 117 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.260 117 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.260 117 G C 0.609 175.447 174.900 -0.103 0.000 1.025 117 G CA 0.667 45.752 45.100 -0.025 0.000 0.769 117 G HN 0.483 nan 8.290 nan 0.000 0.507 118 Q N -1.507 118.153 119.800 -0.232 0.000 2.408 118 Q HA 0.302 4.640 4.340 -0.003 0.000 0.205 118 Q C 1.871 177.458 176.000 -0.688 0.000 0.919 118 Q CA 0.871 56.371 55.803 -0.505 0.000 0.932 118 Q CB 0.051 28.355 28.738 -0.723 0.000 1.058 118 Q HN 0.701 nan 8.270 nan 0.000 0.517 119 F N -0.408 119.545 119.950 0.005 0.000 2.557 119 F HA 0.272 4.797 4.527 -0.003 0.000 0.278 119 F C 1.049 176.858 175.800 0.015 0.000 1.051 119 F CA -0.318 57.686 58.000 0.007 0.000 1.357 119 F CB 0.565 39.564 39.000 -0.002 0.000 1.104 119 F HN -0.184 nan 8.300 nan 0.000 0.654 120 I N 1.677 122.358 120.570 0.186 0.000 2.441 120 I HA 0.094 4.262 4.170 -0.003 0.000 0.287 120 I C 0.640 176.804 176.117 0.078 0.000 1.049 120 I CA 0.041 61.413 61.300 0.121 0.000 1.381 120 I CB 1.550 39.609 38.000 0.098 0.000 1.409 120 I HN 0.177 nan 8.210 nan 0.000 0.523 121 I N 3.695 124.316 120.570 0.086 0.000 2.729 121 I HA -0.013 4.155 4.170 -0.003 0.000 0.256 121 I C 0.632 176.787 176.117 0.064 0.000 1.115 121 I CA 0.629 61.972 61.300 0.072 0.000 1.446 121 I CB 0.219 38.272 38.000 0.089 0.000 1.176 121 I HN 0.706 nan 8.210 nan 0.000 0.446 122 S N -1.142 114.596 115.700 0.064 0.000 2.565 122 S HA 0.554 5.023 4.470 -0.003 0.000 0.269 122 S C -0.640 173.960 174.600 0.000 0.000 1.153 122 S CA -0.744 57.469 58.200 0.022 0.000 0.835 122 S CB 2.126 65.316 63.200 -0.016 0.000 1.122 122 S HN -0.053 nan 8.310 nan 0.000 0.462 123 T N 1.590 116.144 114.554 -0.000 0.000 2.861 123 T HA 0.775 5.123 4.350 -0.003 0.000 0.287 123 T C -0.736 173.963 174.700 -0.001 0.000 1.003 123 T CA -0.675 61.426 62.100 0.002 0.000 0.977 123 T CB 1.500 70.383 68.868 0.024 0.000 0.996 123 T HN 0.796 nan 8.240 nan 0.000 0.448 124 R N 1.688 122.183 120.500 -0.008 0.000 2.626 124 R HA 0.744 5.083 4.340 -0.003 0.000 0.274 124 R C -2.212 174.104 176.300 0.026 0.000 1.031 124 R CA -0.593 55.508 56.100 0.001 0.000 0.898 124 R CB 1.566 31.837 30.300 -0.048 0.000 1.222 124 R HN 0.476 nan 8.270 nan 0.000 0.455 125 V N 3.991 123.935 119.914 0.050 0.000 2.686 125 V HA 0.596 4.714 4.120 -0.003 0.000 0.306 125 V C -1.082 175.041 176.094 0.049 0.000 1.065 125 V CA -0.872 61.477 62.300 0.081 0.000 0.894 125 V CB 1.768 33.694 31.823 0.171 0.000 1.004 125 V HN 0.922 nan 8.190 nan 0.000 0.424 126 R N 2.796 123.315 120.500 0.031 0.000 2.837 126 R HA 0.931 5.269 4.340 -0.003 0.000 0.271 126 R C -1.303 175.008 176.300 0.019 0.000 0.993 126 R CA -0.417 55.672 56.100 -0.018 0.000 0.931 126 R CB 1.254 31.478 30.300 -0.126 0.000 1.206 126 R HN 0.541 nan 8.270 nan 0.000 0.474 127 C N -0.019 119.276 119.300 -0.008 0.000 2.971 127 C HA 0.982 5.440 4.460 -0.003 0.000 0.310 127 C C 0.011 174.959 174.990 -0.070 0.000 1.285 127 C CA -0.285 58.726 59.018 -0.012 0.000 1.593 127 C CB 2.271 30.012 27.740 0.002 0.000 2.076 127 C HN 0.999 nan 8.230 nan 0.000 0.472 128 G N 1.221 109.967 108.800 -0.089 0.000 2.524 128 G HA2 0.810 4.768 3.960 -0.003 0.000 0.310 128 G HA3 0.810 4.768 3.960 -0.003 0.000 0.310 128 G C -1.510 173.274 174.900 -0.193 0.000 1.279 128 G CA -0.299 44.746 45.100 -0.092 0.000 0.974 128 G HN 0.583 nan 8.290 nan 0.000 0.484 129 R N 0.093 120.456 120.500 -0.229 0.000 2.698 129 R HA 0.630 4.968 4.340 -0.003 0.000 0.275 129 R C -1.152 175.093 176.300 -0.093 0.000 1.001 129 R CA -0.774 55.103 56.100 -0.371 0.000 0.896 129 R CB 2.087 31.668 30.300 -1.198 0.000 1.218 129 R HN 0.507 nan 8.270 nan 0.000 0.462 130 S N 1.810 117.576 115.700 0.109 0.000 2.482 130 S HA 0.521 4.989 4.470 -0.003 0.000 0.303 130 S C 0.008 174.957 174.600 0.582 0.000 1.091 130 S CA -0.744 57.598 58.200 0.237 0.000 1.057 130 S CB 1.401 64.710 63.200 0.181 0.000 1.031 130 S HN 0.305 nan 8.310 nan 0.000 0.485 131 L N 3.111 124.826 121.223 0.820 0.000 2.360 131 L HA 0.232 4.570 4.340 -0.003 0.000 0.276 131 L C 0.838 177.981 176.870 0.455 0.000 1.121 131 L CA -0.287 54.907 54.840 0.590 0.000 0.845 131 L CB 0.368 42.654 42.059 0.379 0.000 1.143 131 L HN 0.570 nan 8.230 nan 0.000 0.452 132 Q N 1.941 121.924 119.800 0.306 0.000 2.330 132 Q HA 0.144 4.483 4.340 -0.003 0.000 0.279 132 Q C 1.060 177.132 176.000 0.120 0.000 1.024 132 Q CA 0.991 56.903 55.803 0.181 0.000 0.900 132 Q CB 0.704 29.508 28.738 0.111 0.000 1.221 132 Q HN 0.959 nan 8.270 nan 0.000 0.396 133 G N 2.002 110.807 108.800 0.008 0.000 2.234 133 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.235 133 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.235 133 G C -0.633 174.030 174.900 -0.394 0.000 0.997 133 G CA -0.371 44.608 45.100 -0.202 0.000 0.623 133 G HN 0.571 nan 8.290 nan 0.000 0.514 134 Y N 1.982 122.279 120.300 -0.005 0.000 2.409 134 Y HA 0.614 5.162 4.550 -0.004 0.000 0.343 134 Y C -1.732 174.182 175.900 0.024 0.000 0.973 134 Y CA -1.930 56.145 58.100 -0.041 0.000 1.064 134 Y CB 2.309 40.651 38.460 -0.195 0.000 1.207 134 Y HN 0.035 nan 8.280 nan 0.000 0.452 135 P HA 0.252 nan 4.420 nan 0.000 0.282 135 P C -0.770 176.589 177.300 0.099 0.000 1.287 135 P CA -0.340 62.729 63.100 -0.052 0.000 0.792 135 P CB 1.187 32.873 31.700 -0.025 0.000 1.163 136 F N -0.192 119.852 119.950 0.156 0.000 2.406 136 F HA 0.090 4.615 4.527 -0.003 0.000 0.327 136 F C 2.377 178.118 175.800 -0.100 0.000 1.153 136 F CA -0.639 57.384 58.000 0.038 0.000 1.218 136 F CB -0.178 38.882 39.000 0.099 0.000 1.215 136 F HN 0.274 nan 8.300 nan 0.000 0.570 137 N N 1.857 120.486 118.700 -0.119 0.000 2.161 137 N HA -0.235 4.504 4.740 -0.003 0.000 0.199 137 N C -0.770 174.724 175.510 -0.027 0.000 0.990 137 N CA 2.139 55.094 53.050 -0.157 0.000 0.902 137 N CB -1.818 36.430 38.487 -0.397 0.000 1.074 137 N HN 0.374 nan 8.380 nan 0.000 0.556 138 P HA -0.009 nan 4.420 nan 0.000 0.221 138 P C 0.824 178.193 177.300 0.115 0.000 1.145 138 P CA 0.939 64.092 63.100 0.088 0.000 0.795 138 P CB 0.024 31.824 31.700 0.167 0.000 0.775 139 C N -2.318 117.047 119.300 0.109 0.000 2.906 139 C HA 0.257 4.716 4.460 -0.003 0.000 0.274 139 C C 1.016 176.050 174.990 0.074 0.000 1.257 139 C CA -0.500 58.578 59.018 0.098 0.000 1.695 139 C CB -1.309 26.485 27.740 0.090 0.000 1.958 139 C HN 0.120 nan 8.230 nan 0.000 0.619 140 L N 2.026 123.276 121.223 0.044 0.000 2.371 140 L HA 0.322 4.660 4.340 -0.003 0.000 0.272 140 L C 0.970 177.916 176.870 0.127 0.000 1.124 140 L CA 0.353 55.164 54.840 -0.048 0.000 0.816 140 L CB 0.909 42.702 42.059 -0.445 0.000 1.129 140 L HN 0.290 nan 8.230 nan 0.000 0.448 141 T N -0.903 113.685 114.554 0.056 0.000 2.912 141 T HA 0.461 4.810 4.350 -0.003 0.000 0.280 141 T C 1.074 175.744 174.700 -0.050 0.000 0.989 141 T CA -0.200 61.926 62.100 0.044 0.000 0.995 141 T CB 1.719 70.570 68.868 -0.027 0.000 1.077 141 T HN 0.609 nan 8.240 nan 0.000 0.531 142 A N 0.390 122.906 122.820 -0.507 0.000 1.908 142 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 142 A C 2.232 179.767 177.584 -0.081 0.000 1.181 142 A CA 2.041 53.828 52.037 -0.416 0.000 0.627 142 A CB -1.213 17.350 19.000 -0.729 0.000 0.818 142 A HN 0.959 nan 8.150 nan 0.000 0.445 143 E N 0.151 120.291 120.200 -0.100 0.000 2.110 143 E HA -0.199 4.150 4.350 -0.003 0.000 0.193 143 E C 2.105 178.707 176.600 0.005 0.000 0.988 143 E CA 1.799 58.178 56.400 -0.036 0.000 0.804 143 E CB -0.367 29.311 29.700 -0.037 0.000 0.745 143 E HN 0.730 nan 8.360 nan 0.000 0.458 144 Q N -1.268 118.533 119.800 0.002 0.000 2.119 144 Q HA -0.150 4.188 4.340 -0.003 0.000 0.201 144 Q C 1.942 177.878 176.000 -0.107 0.000 0.972 144 Q CA 1.413 57.228 55.803 0.019 0.000 0.847 144 Q CB -0.235 28.526 28.738 0.039 0.000 0.903 144 Q HN 0.457 nan 8.270 nan 0.000 0.433 145 Y N 1.012 121.270 120.300 -0.071 0.000 2.165 145 Y HA -0.249 4.299 4.550 -0.003 0.000 0.286 145 Y C 2.218 178.048 175.900 -0.115 0.000 1.155 145 Y CA 1.248 59.287 58.100 -0.102 0.000 1.164 145 Y CB 0.128 38.566 38.460 -0.037 0.000 0.978 145 Y HN 0.010 nan 8.280 nan 0.000 0.513 146 K N 0.069 120.517 120.400 0.080 0.000 2.057 146 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 146 K C 1.868 178.452 176.600 -0.027 0.000 1.050 146 K CA 1.697 57.996 56.287 0.019 0.000 0.935 146 K CB -0.198 32.309 32.500 0.012 0.000 0.715 146 K HN 0.404 nan 8.250 nan 0.000 0.439 147 E N 0.778 120.959 120.200 -0.032 0.000 2.038 147 E HA -0.213 4.136 4.350 -0.003 0.000 0.195 147 E C 2.076 178.592 176.600 -0.139 0.000 1.000 147 E CA 1.698 58.077 56.400 -0.035 0.000 0.803 147 E CB -0.150 29.593 29.700 0.071 0.000 0.750 147 E HN 0.275 nan 8.360 nan 0.000 0.448 148 M N 0.472 119.882 119.600 -0.317 0.000 2.117 148 M HA -0.184 4.294 4.480 -0.003 0.000 0.262 148 M C 2.426 178.583 176.300 -0.239 0.000 1.065 148 M CA 1.406 56.440 55.300 -0.444 0.000 1.114 148 M CB -0.274 31.923 32.600 -0.671 0.000 1.361 148 M HN 0.085 nan 8.290 nan 0.000 0.408 149 E N 0.771 120.875 120.200 -0.161 0.000 2.058 149 E HA -0.281 4.068 4.350 -0.003 0.000 0.194 149 E C 1.910 178.379 176.600 -0.218 0.000 0.997 149 E CA 1.692 57.998 56.400 -0.156 0.000 0.801 149 E CB 0.051 29.724 29.700 -0.046 0.000 0.746 149 E HN 0.388 nan 8.360 nan 0.000 0.450 150 E N 1.300 121.417 120.200 -0.139 0.000 2.051 150 E HA -0.226 4.123 4.350 -0.003 0.000 0.192 150 E C 1.968 178.490 176.600 -0.130 0.000 0.991 150 E CA 1.825 58.154 56.400 -0.118 0.000 0.799 150 E CB -0.221 29.442 29.700 -0.063 0.000 0.748 150 E HN 0.207 nan 8.360 nan 0.000 0.449 151 K N -0.324 120.006 120.400 -0.117 0.000 2.026 151 K HA -0.116 4.203 4.320 -0.003 0.000 0.208 151 K C 2.018 178.548 176.600 -0.118 0.000 1.048 151 K CA 1.646 57.875 56.287 -0.096 0.000 0.929 151 K CB -0.134 32.322 32.500 -0.073 0.000 0.713 151 K HN 0.107 nan 8.250 nan 0.000 0.439 152 V N 1.403 121.226 119.914 -0.152 0.000 2.323 152 V HA -0.225 3.893 4.120 -0.003 0.000 0.244 152 V C 2.451 178.401 176.094 -0.239 0.000 1.041 152 V CA 2.025 64.235 62.300 -0.151 0.000 1.025 152 V CB -0.331 31.419 31.823 -0.121 0.000 0.656 152 V HN 0.582 nan 8.190 nan 0.000 0.451 153 S N -0.164 115.310 115.700 -0.376 0.000 2.399 153 S HA -0.201 4.267 4.470 -0.003 0.000 0.231 153 S C 2.025 176.504 174.600 -0.202 0.000 1.022 153 S CA 1.777 59.715 58.200 -0.437 0.000 0.983 153 S CB -0.549 62.229 63.200 -0.703 0.000 0.803 153 S HN 0.506 nan 8.310 nan 0.000 0.480 154 S N 1.537 117.144 115.700 -0.155 0.000 2.371 154 S HA -0.048 4.421 4.470 -0.003 0.000 0.224 154 S C 2.088 176.635 174.600 -0.088 0.000 1.029 154 S CA 1.513 59.659 58.200 -0.090 0.000 0.978 154 S CB -0.895 62.263 63.200 -0.071 0.000 0.833 154 S HN 0.708 nan 8.310 nan 0.000 0.466 155 T N 2.995 117.485 114.554 -0.108 0.000 2.746 155 T HA 0.045 4.393 4.350 -0.003 0.000 0.267 155 T C 1.684 176.305 174.700 -0.132 0.000 1.039 155 T CA 0.932 62.975 62.100 -0.096 0.000 1.142 155 T CB -0.411 68.408 68.868 -0.081 0.000 0.866 155 T HN 0.256 nan 8.240 nan 0.000 0.444 156 L N 1.754 122.833 121.223 -0.240 0.000 2.275 156 L HA -0.057 4.281 4.340 -0.003 0.000 0.215 156 L C 2.699 179.417 176.870 -0.253 0.000 1.119 156 L CA 1.062 55.620 54.840 -0.469 0.000 0.790 156 L CB -0.681 40.742 42.059 -1.060 0.000 0.919 156 L HN 0.375 nan 8.230 nan 0.000 0.443 157 S N -1.305 114.353 115.700 -0.070 0.000 2.547 157 S HA -0.110 4.358 4.470 -0.003 0.000 0.235 157 S C 1.895 176.525 174.600 0.051 0.000 0.980 157 S CA 0.818 59.057 58.200 0.065 0.000 0.941 157 S CB -0.303 62.926 63.200 0.047 0.000 0.763 157 S HN 0.511 nan 8.310 nan 0.000 0.532 158 S N 0.501 116.203 115.700 0.004 0.000 2.575 158 S HA 0.338 4.806 4.470 -0.003 0.000 0.215 158 S C 0.665 175.279 174.600 0.024 0.000 0.966 158 S CA -0.577 57.629 58.200 0.010 0.000 0.911 158 S CB -0.444 62.749 63.200 -0.012 0.000 0.780 158 S HN 0.270 nan 8.310 nan 0.000 0.514 159 M N 2.681 122.308 119.600 0.044 0.000 2.248 159 M HA 0.405 4.883 4.480 -0.003 0.000 0.337 159 M C 0.310 176.664 176.300 0.089 0.000 1.121 159 M CA 0.544 55.885 55.300 0.069 0.000 1.155 159 M CB -0.192 32.506 32.600 0.162 0.000 1.514 159 M HN 0.361 nan 8.290 nan 0.000 0.452 160 E N 0.686 120.913 120.200 0.045 0.000 2.378 160 E HA 0.402 4.750 4.350 -0.003 0.000 0.265 160 E C -0.438 176.177 176.600 0.027 0.000 0.932 160 E CA -0.910 55.514 56.400 0.040 0.000 0.795 160 E CB 1.529 31.239 29.700 0.018 0.000 1.296 160 E HN 0.615 nan 8.360 nan 0.000 0.438 161 D N 0.937 121.354 120.400 0.029 0.000 3.608 161 D HA -0.336 4.302 4.640 -0.003 0.000 0.152 161 D C 1.128 177.445 176.300 0.028 0.000 0.971 161 D CA 1.705 55.716 54.000 0.019 0.000 1.072 161 D CB -0.516 40.282 40.800 -0.003 0.000 0.507 161 D HN 0.772 nan 8.370 nan 0.000 0.520 162 E N 0.763 120.966 120.200 0.005 0.000 2.209 162 E HA -0.151 4.198 4.350 -0.003 0.000 0.196 162 E C 2.071 178.699 176.600 0.045 0.000 0.993 162 E CA 0.969 57.378 56.400 0.015 0.000 0.819 162 E CB -0.214 29.477 29.700 -0.015 0.000 0.745 162 E HN 0.385 nan 8.360 nan 0.000 0.477 163 L N 0.687 121.911 121.223 0.002 0.000 2.591 163 L HA 0.127 4.466 4.340 -0.003 0.000 0.228 163 L C 1.104 178.179 176.870 0.342 0.000 1.133 163 L CA -0.064 54.799 54.840 0.038 0.000 0.880 163 L CB -0.134 41.726 42.059 -0.332 0.000 1.033 163 L HN -0.052 nan 8.230 nan 0.000 0.450 164 K N 1.257 121.798 120.400 0.234 0.000 2.368 164 K HA 0.401 4.719 4.320 -0.003 0.000 0.282 164 K C 0.162 176.913 176.600 0.252 0.000 1.035 164 K CA 0.336 56.782 56.287 0.265 0.000 0.973 164 K CB 0.754 33.339 32.500 0.143 0.000 0.957 164 K HN 0.114 nan 8.250 nan 0.000 0.474 165 G N 1.552 110.521 108.800 0.282 0.000 2.570 165 G HA2 0.335 4.293 3.960 -0.003 0.000 0.310 165 G HA3 0.335 4.293 3.960 -0.003 0.000 0.310 165 G C -1.428 173.334 174.900 -0.230 0.000 1.266 165 G CA -0.588 44.417 45.100 -0.157 0.000 0.825 165 G HN 0.506 nan 8.290 nan 0.000 0.483 166 T N -0.309 113.895 114.554 -0.582 0.000 2.893 166 T HA 0.525 4.874 4.350 -0.003 0.000 0.291 166 T C -1.673 172.715 174.700 -0.520 0.000 1.028 166 T CA -0.227 61.619 62.100 -0.423 0.000 0.995 166 T CB 1.924 70.471 68.868 -0.536 0.000 1.051 166 T HN 0.510 nan 8.240 nan 0.000 0.470 167 Y N 2.314 122.423 120.300 -0.317 0.000 2.320 167 Y HA 0.512 5.061 4.550 -0.002 0.000 0.334 167 Y C -1.500 174.116 175.900 -0.473 0.000 1.055 167 Y CA -1.410 56.612 58.100 -0.130 0.000 1.143 167 Y CB 0.469 38.978 38.460 0.082 0.000 1.193 167 Y HN 0.577 nan 8.280 nan 0.000 0.477 168 Y N 7.387 127.192 120.300 -0.825 0.000 2.464 168 Y HA 0.419 4.968 4.550 -0.001 0.000 0.326 168 Y C -2.323 173.081 175.900 -0.827 0.000 0.969 168 Y CA -3.089 54.618 58.100 -0.655 0.000 1.270 168 Y CB 0.781 39.007 38.460 -0.390 0.000 1.103 168 Y HN 0.579 nan 8.280 nan 0.000 0.491 169 P HA -0.041 nan 4.420 nan 0.000 0.267 169 P C 0.624 177.825 177.300 -0.165 0.000 1.200 169 P CA -0.137 62.772 63.100 -0.319 0.000 0.772 169 P CB 1.118 32.764 31.700 -0.090 0.000 0.855 170 L N 2.579 123.733 121.223 -0.115 0.000 2.131 170 L HA 0.044 4.382 4.340 -0.003 0.000 0.206 170 L C 0.583 177.409 176.870 -0.074 0.000 1.087 170 L CA 1.783 56.559 54.840 -0.106 0.000 0.767 170 L CB -0.965 41.012 42.059 -0.135 0.000 0.917 170 L HN 0.246 nan 8.230 nan 0.000 0.441 171 T N 0.867 115.379 114.554 -0.070 0.000 2.761 171 T HA 0.422 4.770 4.350 -0.003 0.000 0.287 171 T C 0.965 175.649 174.700 -0.026 0.000 0.931 171 T CA 0.598 62.673 62.100 -0.041 0.000 1.164 171 T CB -0.078 68.770 68.868 -0.033 0.000 0.876 171 T HN 0.608 nan 8.240 nan 0.000 0.534 172 G N 3.633 112.423 108.800 -0.016 0.000 2.176 172 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.232 172 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.232 172 G C 0.086 174.977 174.900 -0.015 0.000 0.986 172 G CA -0.072 45.021 45.100 -0.012 0.000 0.643 172 G HN 0.697 nan 8.290 nan 0.000 0.522 173 M N 2.751 122.338 119.600 -0.023 0.000 2.211 173 M HA 0.557 5.035 4.480 -0.003 0.000 0.356 173 M C 1.145 177.434 176.300 -0.019 0.000 1.216 173 M CA 0.045 55.329 55.300 -0.026 0.000 1.134 173 M CB 0.811 33.382 32.600 -0.048 0.000 1.564 173 M HN 0.632 nan 8.290 nan 0.000 0.463 174 S N 4.497 120.186 115.700 -0.018 0.000 2.572 174 S HA 0.154 4.623 4.470 -0.003 0.000 0.279 174 S C 0.767 175.355 174.600 -0.020 0.000 1.341 174 S CA -0.646 57.544 58.200 -0.016 0.000 1.043 174 S CB 0.917 64.108 63.200 -0.016 0.000 0.887 174 S HN 0.775 nan 8.310 nan 0.000 0.516 175 K N 1.972 122.364 120.400 -0.013 0.000 2.147 175 K HA -0.065 4.253 4.320 -0.003 0.000 0.205 175 K C 2.316 178.902 176.600 -0.023 0.000 1.049 175 K CA 1.483 57.762 56.287 -0.014 0.000 0.936 175 K CB -1.269 31.226 32.500 -0.008 0.000 0.722 175 K HN 0.796 nan 8.250 nan 0.000 0.446 176 A N 0.960 123.766 122.820 -0.023 0.000 1.873 176 A HA -0.126 4.192 4.320 -0.003 0.000 0.215 176 A C 2.398 179.960 177.584 -0.037 0.000 1.186 176 A CA 2.108 54.128 52.037 -0.028 0.000 0.616 176 A CB -0.959 18.028 19.000 -0.023 0.000 0.823 176 A HN 0.286 nan 8.150 nan 0.000 0.442 177 T N -0.441 114.088 114.554 -0.041 0.000 2.708 177 T HA -0.197 4.152 4.350 -0.003 0.000 0.266 177 T C 2.120 176.780 174.700 -0.068 0.000 1.037 177 T CA 1.667 63.733 62.100 -0.056 0.000 1.146 177 T CB -0.290 68.541 68.868 -0.062 0.000 0.865 177 T HN 0.656 nan 8.240 nan 0.000 0.435 178 Q N 0.491 120.251 119.800 -0.067 0.000 2.045 178 Q HA -0.261 4.078 4.340 -0.003 0.000 0.206 178 Q C 2.419 178.373 176.000 -0.077 0.000 0.991 178 Q CA 1.824 57.577 55.803 -0.085 0.000 0.851 178 Q CB -0.180 28.519 28.738 -0.065 0.000 0.911 178 Q HN 0.367 nan 8.270 nan 0.000 0.418 179 Q N 0.248 120.015 119.800 -0.056 0.000 2.135 179 Q HA -0.225 4.113 4.340 -0.003 0.000 0.204 179 Q C 1.869 177.831 176.000 -0.063 0.000 0.981 179 Q CA 2.101 57.871 55.803 -0.054 0.000 0.856 179 Q CB -0.070 28.643 28.738 -0.042 0.000 0.902 179 Q HN 0.513 nan 8.270 nan 0.000 0.425 180 Q N -0.629 119.136 119.800 -0.058 0.000 2.020 180 Q HA -0.109 4.229 4.340 -0.003 0.000 0.198 180 Q C 1.974 177.946 176.000 -0.047 0.000 0.974 180 Q CA 1.095 56.865 55.803 -0.055 0.000 0.829 180 Q CB -0.116 28.597 28.738 -0.041 0.000 0.894 180 Q HN 0.446 nan 8.270 nan 0.000 0.433 181 L N 0.552 121.759 121.223 -0.028 0.000 2.129 181 L HA -0.231 4.107 4.340 -0.003 0.000 0.212 181 L C 2.323 179.193 176.870 -0.001 0.000 1.087 181 L CA 0.974 55.837 54.840 0.037 0.000 0.757 181 L CB -0.313 41.728 42.059 -0.029 0.000 0.896 181 L HN 0.360 nan 8.230 nan 0.000 0.434 182 I N -0.673 119.854 120.570 -0.072 0.000 2.277 182 I HA -0.227 3.941 4.170 -0.003 0.000 0.243 182 I C 2.020 178.049 176.117 -0.146 0.000 1.094 182 I CA 0.967 62.220 61.300 -0.079 0.000 1.393 182 I CB -0.335 37.621 38.000 -0.073 0.000 1.078 182 I HN 0.199 nan 8.210 nan 0.000 0.417 183 D N 0.914 121.209 120.400 -0.174 0.000 2.178 183 D HA -0.174 4.465 4.640 -0.003 0.000 0.201 183 D C 1.374 177.342 176.300 -0.554 0.000 0.980 183 D CA 1.188 55.022 54.000 -0.277 0.000 0.842 183 D CB -0.350 40.347 40.800 -0.171 0.000 0.948 183 D HN 0.303 nan 8.370 nan 0.000 0.472 184 D N -0.189 119.940 120.400 -0.452 0.000 2.349 184 D HA -0.064 4.574 4.640 -0.003 0.000 0.224 184 D C 0.229 175.958 176.300 -0.952 0.000 1.029 184 D CA 0.308 53.927 54.000 -0.636 0.000 0.879 184 D CB 0.011 40.586 40.800 -0.374 0.000 0.906 184 D HN 0.315 nan 8.370 nan 0.000 0.528 185 H N -2.295 116.565 119.070 -0.350 0.000 3.022 185 H HA -0.184 4.370 4.556 -0.003 0.000 0.258 185 H C 0.793 176.013 175.328 -0.179 0.000 1.212 185 H CA 0.537 56.447 56.048 -0.230 0.000 1.126 185 H CB -2.090 27.530 29.762 -0.238 0.000 1.267 185 H HN 0.337 nan 8.280 nan 0.000 0.345 186 F N -0.346 119.688 119.950 0.140 0.000 2.383 186 F HA 0.140 4.666 4.527 -0.002 0.000 0.287 186 F C 1.468 177.482 175.800 0.357 0.000 1.069 186 F CA -0.193 57.908 58.000 0.169 0.000 1.402 186 F CB 0.490 39.487 39.000 -0.005 0.000 1.116 186 F HN 0.013 nan 8.300 nan 0.000 0.549 187 L N 1.008 122.414 121.223 0.306 0.000 2.325 187 L HA 0.393 4.731 4.340 -0.003 0.000 0.279 187 L C -0.330 176.349 176.870 -0.318 0.000 1.054 187 L CA -1.369 53.421 54.840 -0.084 0.000 0.804 187 L CB 0.425 42.298 42.059 -0.310 0.000 1.200 187 L HN 0.055 nan 8.230 nan 0.000 0.436 188 F N 1.895 121.316 119.950 -0.881 0.000 2.518 188 F HA 0.376 4.901 4.527 -0.003 0.000 0.359 188 F C 0.541 176.172 175.800 -0.282 0.000 1.118 188 F CA -0.805 56.653 58.000 -0.904 0.000 1.287 188 F CB -0.319 37.822 39.000 -1.431 0.000 1.132 188 F HN 0.629 nan 8.300 nan 0.000 0.587 189 K N 1.430 121.877 120.400 0.080 0.000 2.118 189 K HA 0.343 4.661 4.320 -0.003 0.000 0.240 189 K C -0.723 175.964 176.600 0.144 0.000 1.035 189 K CA -0.690 55.643 56.287 0.076 0.000 0.899 189 K CB 0.713 33.252 32.500 0.064 0.000 1.085 189 K HN 0.801 nan 8.250 nan 0.000 0.498 190 E N -0.678 119.535 120.200 0.022 0.000 2.214 190 E HA 0.238 4.586 4.350 -0.003 0.000 0.274 190 E C -0.305 176.123 176.600 -0.286 0.000 0.977 190 E CA -0.406 55.898 56.400 -0.161 0.000 0.827 190 E CB 1.405 31.048 29.700 -0.095 0.000 1.130 190 E HN 0.865 nan 8.360 nan 0.000 0.394 191 G N 3.275 111.744 108.800 -0.552 0.000 2.372 191 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.297 191 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.297 191 G C -0.238 174.526 174.900 -0.225 0.000 1.005 191 G CA 0.604 45.465 45.100 -0.398 0.000 1.173 191 G HN 0.584 nan 8.290 nan 0.000 0.511 192 D N 0.269 120.563 120.400 -0.176 0.000 2.343 192 D HA 0.139 4.778 4.640 -0.003 0.000 0.255 192 D C 1.942 178.192 176.300 -0.084 0.000 1.187 192 D CA -0.306 53.674 54.000 -0.033 0.000 0.875 192 D CB 0.476 41.328 40.800 0.087 0.000 1.136 192 D HN 0.616 nan 8.370 nan 0.000 0.469 193 R N 3.152 123.546 120.500 -0.177 0.000 2.127 193 R HA -0.172 4.166 4.340 -0.003 0.000 0.238 193 R C 1.563 177.656 176.300 -0.344 0.000 1.134 193 R CA 1.245 57.149 56.100 -0.327 0.000 0.975 193 R CB -0.603 29.405 30.300 -0.487 0.000 0.865 193 R HN 0.340 nan 8.270 nan 0.000 0.447 194 F N 1.545 121.470 119.950 -0.041 0.000 2.146 194 F HA -0.007 4.518 4.527 -0.003 0.000 0.298 194 F C 2.348 178.156 175.800 0.013 0.000 1.096 194 F CA 0.977 58.994 58.000 0.029 0.000 1.275 194 F CB -0.359 38.698 39.000 0.095 0.000 1.008 194 F HN -0.125 nan 8.300 nan 0.000 0.480 195 L N -0.474 120.838 121.223 0.148 0.000 2.056 195 L HA -0.207 4.131 4.340 -0.003 0.000 0.207 195 L C 2.498 179.331 176.870 -0.062 0.000 1.078 195 L CA 1.248 56.080 54.840 -0.013 0.000 0.749 195 L CB -0.726 41.358 42.059 0.042 0.000 0.901 195 L HN 0.203 nan 8.230 nan 0.000 0.433 196 Q N -0.371 119.380 119.800 -0.083 0.000 2.061 196 Q HA -0.214 4.125 4.340 -0.003 0.000 0.204 196 Q C 2.112 178.064 176.000 -0.081 0.000 0.984 196 Q CA 2.299 58.037 55.803 -0.108 0.000 0.846 196 Q CB -0.295 28.354 28.738 -0.150 0.000 0.902 196 Q HN 0.602 nan 8.270 nan 0.000 0.421 197 T N -2.141 112.367 114.554 -0.076 0.000 3.098 197 T HA 0.109 4.457 4.350 -0.003 0.000 0.266 197 T C 1.392 176.085 174.700 -0.011 0.000 1.145 197 T CA 0.743 62.813 62.100 -0.049 0.000 1.092 197 T CB 0.078 68.912 68.868 -0.057 0.000 0.908 197 T HN 0.233 nan 8.240 nan 0.000 0.526 198 A N 1.359 124.165 122.820 -0.023 0.000 2.345 198 A HA 0.324 4.642 4.320 -0.003 0.000 0.225 198 A C 0.928 178.543 177.584 0.051 0.000 1.243 198 A CA -0.356 51.681 52.037 -0.000 0.000 0.875 198 A CB -0.374 18.486 19.000 -0.234 0.000 0.929 198 A HN 0.431 nan 8.150 nan 0.000 0.502 199 N N -1.624 117.081 118.700 0.009 0.000 2.735 199 N HA -0.223 4.515 4.740 -0.003 0.000 0.248 199 N C 0.717 176.234 175.510 0.011 0.000 1.083 199 N CA 0.940 53.992 53.050 0.004 0.000 0.703 199 N CB -1.352 37.151 38.487 0.025 0.000 1.005 199 N HN 0.704 nan 8.380 nan 0.000 0.550 200 A N -1.463 121.355 122.820 -0.003 0.000 2.308 200 A HA 0.231 4.549 4.320 -0.003 0.000 0.217 200 A C 1.514 179.129 177.584 0.052 0.000 1.216 200 A CA 0.521 52.532 52.037 -0.044 0.000 0.864 200 A CB 0.256 19.201 19.000 -0.093 0.000 0.902 200 A HN 0.495 nan 8.150 nan 0.000 0.499 201 C N 0.658 119.979 119.300 0.035 0.000 2.863 201 C HA 0.318 4.776 4.460 -0.003 0.000 0.284 201 C C 0.874 175.893 174.990 0.048 0.000 1.426 201 C CA -0.991 58.095 59.018 0.114 0.000 1.782 201 C CB -1.512 26.189 27.740 -0.064 0.000 2.554 201 C HN 0.417 nan 8.230 nan 0.000 0.566 202 R N 0.430 120.884 120.500 -0.078 0.000 2.640 202 R HA 0.121 4.460 4.340 -0.003 0.000 0.270 202 R C 0.321 176.383 176.300 -0.396 0.000 1.024 202 R CA 0.516 56.382 56.100 -0.392 0.000 1.085 202 R CB -0.005 29.888 30.300 -0.679 0.000 0.963 202 R HN 0.643 nan 8.270 nan 0.000 0.426 203 Y N -2.250 118.071 120.300 0.036 0.000 4.798 203 Y HA -0.284 4.264 4.550 -0.002 0.000 0.237 203 Y C 0.382 176.261 175.900 -0.035 0.000 1.017 203 Y CA 0.299 58.392 58.100 -0.012 0.000 2.010 203 Y CB -1.637 36.798 38.460 -0.042 0.000 1.582 203 Y HN 0.663 nan 8.280 nan 0.000 0.621 204 W N 5.690 126.918 121.300 -0.119 0.000 2.314 204 W HA 0.045 4.704 4.660 -0.001 0.000 0.339 204 W C -1.410 175.085 176.519 -0.040 0.000 1.293 204 W CA -0.269 57.011 57.345 -0.107 0.000 1.288 204 W CB 0.865 30.268 29.460 -0.095 0.000 1.186 204 W HN 0.013 nan 8.180 nan 0.000 0.566 205 P HA 0.013 nan 4.420 nan 0.000 0.261 205 P C 0.147 177.198 177.300 -0.416 0.000 1.352 205 P CA 0.022 62.758 63.100 -0.606 0.000 0.891 205 P CB 0.042 31.539 31.700 -0.337 0.000 1.383 206 T N 1.000 115.418 114.554 -0.227 0.000 2.866 206 T HA 0.266 4.614 4.350 -0.003 0.000 0.293 206 T C 1.487 176.060 174.700 -0.212 0.000 1.005 206 T CA 1.513 63.521 62.100 -0.152 0.000 1.162 206 T CB -0.198 68.635 68.868 -0.057 0.000 0.968 206 T HN 0.401 nan 8.240 nan 0.000 0.530 207 G N 2.916 111.665 108.800 -0.085 0.000 2.184 207 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.264 207 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.264 207 G C 0.196 175.085 174.900 -0.019 0.000 0.975 207 G CA -0.091 45.007 45.100 -0.002 0.000 0.642 207 G HN 0.654 nan 8.290 nan 0.000 0.536 208 R N 0.245 120.653 120.500 -0.153 0.000 2.428 208 R HA 0.751 5.090 4.340 -0.003 0.000 0.294 208 R C 0.725 177.085 176.300 0.099 0.000 1.000 208 R CA 0.693 56.717 56.100 -0.128 0.000 0.960 208 R CB 1.645 31.613 30.300 -0.553 0.000 1.076 208 R HN 0.993 nan 8.270 nan 0.000 0.475 209 G N 0.567 109.557 108.800 0.317 0.000 2.441 209 G HA2 0.418 4.376 3.960 -0.003 0.000 0.294 209 G HA3 0.418 4.376 3.960 -0.003 0.000 0.294 209 G C -1.815 173.327 174.900 0.403 0.000 1.393 209 G CA -0.643 44.597 45.100 0.234 0.000 0.796 209 G HN 0.524 nan 8.290 nan 0.000 0.494 210 I N -0.033 120.642 120.570 0.174 0.000 2.569 210 I HA 0.717 4.885 4.170 -0.003 0.000 0.290 210 I C -1.609 174.726 176.117 0.364 0.000 1.088 210 I CA -1.187 60.334 61.300 0.368 0.000 1.047 210 I CB 1.774 39.928 38.000 0.257 0.000 1.237 210 I HN 0.546 nan 8.210 nan 0.000 0.421 211 F N 7.909 128.061 119.950 0.337 0.000 2.422 211 F HA 0.692 5.217 4.527 -0.003 0.000 0.333 211 F C -0.790 175.073 175.800 0.106 0.000 1.095 211 F CA 0.177 58.312 58.000 0.224 0.000 1.038 211 F CB 0.819 39.945 39.000 0.210 0.000 1.156 211 F HN 0.630 nan 8.300 nan 0.000 0.483 212 H N 1.806 120.458 119.070 -0.697 0.000 3.094 212 H HA 0.319 4.874 4.556 -0.002 0.000 0.346 212 H C -1.576 173.428 175.328 -0.539 0.000 1.238 212 H CA -1.518 54.215 56.048 -0.525 0.000 1.209 212 H CB 0.028 29.613 29.762 -0.295 0.000 1.911 212 H HN 0.575 nan 8.280 nan 0.000 0.540 213 N N 1.069 119.747 118.700 -0.037 0.000 2.399 213 N HA 0.007 4.745 4.740 -0.003 0.000 0.250 213 N C 0.069 175.635 175.510 0.094 0.000 1.272 213 N CA -0.004 53.077 53.050 0.051 0.000 0.928 213 N CB 0.522 39.129 38.487 0.201 0.000 1.158 213 N HN 0.731 nan 8.380 nan 0.000 0.463 214 D N 0.190 120.626 120.400 0.060 0.000 2.190 214 D HA -0.161 4.477 4.640 -0.003 0.000 0.200 214 D C 1.399 177.680 176.300 -0.031 0.000 0.992 214 D CA 1.835 55.859 54.000 0.040 0.000 0.854 214 D CB -0.356 40.461 40.800 0.029 0.000 0.936 214 D HN 0.757 nan 8.370 nan 0.000 0.462 215 A N 0.346 123.149 122.820 -0.027 0.000 2.119 215 A HA -0.075 4.243 4.320 -0.003 0.000 0.216 215 A C 0.925 178.408 177.584 -0.168 0.000 1.152 215 A CA 0.507 52.508 52.037 -0.060 0.000 0.708 215 A CB -0.200 18.797 19.000 -0.006 0.000 0.805 215 A HN 0.211 nan 8.150 nan 0.000 0.460 216 K N -1.290 118.962 120.400 -0.245 0.000 3.167 216 K HA -0.155 4.163 4.320 -0.003 0.000 0.272 216 K C 0.682 177.134 176.600 -0.247 0.000 1.137 216 K CA 0.942 56.916 56.287 -0.521 0.000 0.800 216 K CB -2.381 29.422 32.500 -1.160 0.000 1.253 216 K HN 0.782 nan 8.250 nan 0.000 0.497 217 T N -2.514 112.022 114.554 -0.030 0.000 3.014 217 T HA 0.177 4.525 4.350 -0.003 0.000 0.250 217 T C 0.110 174.918 174.700 0.180 0.000 1.060 217 T CA -0.125 62.023 62.100 0.081 0.000 1.040 217 T CB 0.073 68.993 68.868 0.087 0.000 0.971 217 T HN 0.248 nan 8.240 nan 0.000 0.497 218 F N 2.085 122.054 119.950 0.031 0.000 2.536 218 F HA 0.732 5.257 4.527 -0.003 0.000 0.322 218 F C -2.151 173.739 175.800 0.150 0.000 1.144 218 F CA -2.396 55.656 58.000 0.087 0.000 0.924 218 F CB 1.214 40.282 39.000 0.113 0.000 1.181 218 F HN -0.096 nan 8.300 nan 0.000 0.438 219 L N 5.844 126.818 121.223 -0.416 0.000 2.393 219 L HA 0.794 5.132 4.340 -0.003 0.000 0.260 219 L C -1.145 175.551 176.870 -0.290 0.000 1.002 219 L CA -1.064 53.603 54.840 -0.288 0.000 0.818 219 L CB 2.174 44.234 42.059 0.001 0.000 1.369 219 L HN 0.356 nan 8.230 nan 0.000 0.412 220 V N 0.290 120.212 119.914 0.014 0.000 2.447 220 V HA 0.378 4.497 4.120 -0.003 0.000 0.292 220 V C -1.178 175.171 176.094 0.424 0.000 1.021 220 V CA -0.510 61.862 62.300 0.120 0.000 0.850 220 V CB 1.526 33.400 31.823 0.085 0.000 1.005 220 V HN 0.554 nan 8.190 nan 0.000 0.426 221 W N 3.951 125.396 121.300 0.243 0.000 2.266 221 W HA 0.544 5.202 4.660 -0.003 0.000 0.317 221 W C -0.139 176.534 176.519 0.256 0.000 1.310 221 W CA -0.892 56.674 57.345 0.369 0.000 1.207 221 W CB 1.061 30.752 29.460 0.385 0.000 1.199 221 W HN 0.260 nan 8.180 nan 0.000 0.544 222 V N 5.474 125.693 119.914 0.509 0.000 2.384 222 V HA 0.191 4.309 4.120 -0.003 0.000 0.287 222 V C 0.199 176.380 176.094 0.144 0.000 1.020 222 V CA -1.092 61.382 62.300 0.290 0.000 0.850 222 V CB 1.124 33.116 31.823 0.282 0.000 0.987 222 V HN 0.666 nan 8.190 nan 0.000 0.436 223 N N 2.538 121.298 118.700 0.100 0.000 2.747 223 N HA -0.168 4.571 4.740 -0.003 0.000 0.249 223 N C 0.735 176.183 175.510 -0.103 0.000 1.107 223 N CA 1.429 54.524 53.050 0.074 0.000 0.707 223 N CB -0.370 38.209 38.487 0.153 0.000 1.054 223 N HN 0.930 nan 8.380 nan 0.000 0.555 224 E N 0.830 120.876 120.200 -0.256 0.000 3.227 224 E HA 0.056 4.404 4.350 -0.003 0.000 0.455 224 E C 1.238 177.833 176.600 -0.009 0.000 0.292 224 E CA -0.036 56.130 56.400 -0.390 0.000 2.635 224 E CB 0.167 29.345 29.700 -0.870 0.000 2.232 224 E HN 0.331 nan 8.360 nan 0.000 0.443 225 E N -0.071 120.176 120.200 0.079 0.000 2.077 225 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 225 E C -0.145 176.549 176.600 0.157 0.000 0.989 225 E CA 1.042 57.554 56.400 0.187 0.000 0.800 225 E CB 0.197 30.070 29.700 0.289 0.000 0.746 225 E HN 0.203 nan 8.360 nan 0.000 0.452 226 D N -2.239 118.255 120.400 0.157 0.000 2.374 226 D HA 0.151 4.790 4.640 -0.003 0.000 0.239 226 D C 0.565 176.978 176.300 0.188 0.000 0.991 226 D CA -0.467 53.603 54.000 0.117 0.000 0.960 226 D CB 0.915 41.771 40.800 0.094 0.000 1.284 226 D HN 0.201 nan 8.370 nan 0.000 0.512 227 H N -0.357 118.788 119.070 0.125 0.000 2.319 227 H HA -0.083 4.471 4.556 -0.003 0.000 0.297 227 H C 0.046 175.425 175.328 0.085 0.000 1.097 227 H CA 0.769 56.869 56.048 0.087 0.000 1.285 227 H CB 0.275 30.098 29.762 0.102 0.000 1.368 227 H HN 0.008 nan 8.280 nan 0.000 0.495 228 L N 0.167 121.506 121.223 0.193 0.000 2.422 228 L HA 0.396 4.734 4.340 -0.003 0.000 0.264 228 L C -0.594 176.319 176.870 0.072 0.000 0.984 228 L CA -0.632 54.282 54.840 0.124 0.000 0.819 228 L CB 2.334 44.422 42.059 0.048 0.000 1.330 228 L HN 0.007 nan 8.230 nan 0.000 0.410 229 R N 3.159 123.722 120.500 0.105 0.000 2.451 229 R HA 0.610 4.949 4.340 -0.003 0.000 0.307 229 R C -1.223 175.029 176.300 -0.080 0.000 0.965 229 R CA -0.455 55.635 56.100 -0.016 0.000 0.865 229 R CB 1.718 31.983 30.300 -0.058 0.000 1.174 229 R HN 0.549 nan 8.270 nan 0.000 0.455 230 I N 5.231 125.755 120.570 -0.078 0.000 2.321 230 I HA 0.427 4.595 4.170 -0.003 0.000 0.291 230 I C 0.116 176.212 176.117 -0.034 0.000 0.998 230 I CA -0.470 60.824 61.300 -0.011 0.000 1.227 230 I CB 1.057 39.098 38.000 0.068 0.000 1.368 230 I HN 0.342 nan 8.210 nan 0.000 0.466 231 I N 4.866 125.405 120.570 -0.051 0.000 2.569 231 I HA 0.405 4.573 4.170 -0.003 0.000 0.296 231 I C -0.142 176.035 176.117 0.099 0.000 1.028 231 I CA -0.430 60.841 61.300 -0.049 0.000 1.082 231 I CB 2.178 40.059 38.000 -0.199 0.000 1.264 231 I HN 0.435 nan 8.210 nan 0.000 0.429 232 S N 7.541 123.298 115.700 0.095 0.000 2.561 232 S HA 0.899 5.367 4.470 -0.003 0.000 0.303 232 S C -0.747 173.908 174.600 0.091 0.000 1.110 232 S CA -0.598 57.682 58.200 0.133 0.000 1.034 232 S CB 0.820 64.082 63.200 0.103 0.000 1.010 232 S HN 0.643 nan 8.310 nan 0.000 0.482 233 M N 3.277 122.941 119.600 0.106 0.000 2.643 233 M HA 0.613 5.092 4.480 -0.003 0.000 0.276 233 M C -2.077 174.289 176.300 0.110 0.000 1.200 233 M CA -0.810 54.546 55.300 0.093 0.000 0.863 233 M CB 1.880 34.536 32.600 0.093 0.000 1.711 233 M HN 0.688 nan 8.290 nan 0.000 0.492 234 Q N 0.029 119.882 119.800 0.088 0.000 2.776 234 Q HA 0.509 4.847 4.340 -0.003 0.000 0.289 234 Q C -1.806 174.233 176.000 0.065 0.000 0.912 234 Q CA -1.369 54.489 55.803 0.090 0.000 0.789 234 Q CB 1.480 30.262 28.738 0.074 0.000 1.498 234 Q HN 0.647 nan 8.270 nan 0.000 0.408 235 K N 0.460 120.900 120.400 0.067 0.000 2.276 235 K HA 0.554 4.873 4.320 -0.003 0.000 0.259 235 K C 0.677 177.304 176.600 0.044 0.000 1.001 235 K CA 1.456 57.774 56.287 0.052 0.000 0.927 235 K CB 0.425 32.956 32.500 0.052 0.000 0.969 235 K HN 0.975 nan 8.250 nan 0.000 0.490 236 G N -0.194 108.630 108.800 0.040 0.000 2.660 236 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.247 236 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.247 236 G C 0.253 175.176 174.900 0.038 0.000 1.328 236 G CA -0.310 44.812 45.100 0.037 0.000 0.884 236 G HN 0.705 nan 8.290 nan 0.000 0.531 237 G N -0.960 107.862 108.800 0.037 0.000 3.993 237 G HA2 0.434 4.393 3.960 -0.003 0.000 0.294 237 G HA3 0.434 4.393 3.960 -0.003 0.000 0.294 237 G C 0.075 174.993 174.900 0.030 0.000 1.043 237 G CA 0.992 46.113 45.100 0.034 0.000 0.839 237 G HN 0.757 nan 8.290 nan 0.000 0.516 238 D N 1.433 121.853 120.400 0.033 0.000 2.600 238 D HA 0.045 4.683 4.640 -0.003 0.000 0.226 238 D C 1.771 178.096 176.300 0.042 0.000 1.119 238 D CA -0.572 53.449 54.000 0.035 0.000 1.051 238 D CB 0.381 41.203 40.800 0.035 0.000 1.106 238 D HN 0.091 nan 8.370 nan 0.000 0.491 239 L N 3.489 124.733 121.223 0.034 0.000 2.079 239 L HA -0.133 4.206 4.340 -0.003 0.000 0.210 239 L C 2.091 179.005 176.870 0.073 0.000 1.081 239 L CA 1.808 56.672 54.840 0.039 0.000 0.752 239 L CB -0.438 41.620 42.059 -0.001 0.000 0.896 239 L HN 0.239 nan 8.230 nan 0.000 0.433 240 K N -1.317 119.121 120.400 0.063 0.000 2.009 240 K HA -0.194 4.124 4.320 -0.003 0.000 0.210 240 K C 1.919 178.582 176.600 0.105 0.000 1.049 240 K CA 2.185 58.528 56.287 0.093 0.000 0.929 240 K CB -0.312 32.228 32.500 0.067 0.000 0.714 240 K HN 0.403 nan 8.250 nan 0.000 0.440 241 T N 0.737 115.332 114.554 0.069 0.000 2.708 241 T HA -0.113 4.235 4.350 -0.003 0.000 0.266 241 T C 1.875 176.608 174.700 0.055 0.000 1.037 241 T CA 1.398 63.528 62.100 0.050 0.000 1.146 241 T CB -0.164 68.727 68.868 0.037 0.000 0.865 241 T HN 0.013 nan 8.240 nan 0.000 0.435 242 V N 0.483 120.441 119.914 0.075 0.000 2.255 242 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 242 V C 2.036 178.189 176.094 0.098 0.000 1.051 242 V CA 1.842 64.192 62.300 0.082 0.000 1.018 242 V CB -0.706 31.170 31.823 0.088 0.000 0.641 242 V HN 0.485 nan 8.190 nan 0.000 0.445 243 Y N 1.264 121.556 120.300 -0.014 0.000 2.145 243 Y HA -0.268 4.281 4.550 -0.002 0.000 0.286 243 Y C 2.570 178.404 175.900 -0.110 0.000 1.145 243 Y CA 2.315 60.393 58.100 -0.035 0.000 1.148 243 Y CB -0.334 38.131 38.460 0.010 0.000 0.981 243 Y HN 0.167 nan 8.280 nan 0.000 0.507 244 K N 0.665 121.051 120.400 -0.023 0.000 2.032 244 K HA -0.227 4.092 4.320 -0.003 0.000 0.209 244 K C 2.415 178.873 176.600 -0.236 0.000 1.048 244 K CA 1.899 58.091 56.287 -0.159 0.000 0.927 244 K CB -0.464 32.010 32.500 -0.044 0.000 0.712 244 K HN 0.310 nan 8.250 nan 0.000 0.441 245 R N -0.067 120.345 120.500 -0.146 0.000 2.091 245 R HA -0.146 4.192 4.340 -0.003 0.000 0.238 245 R C 2.218 178.380 176.300 -0.231 0.000 1.136 245 R CA 1.653 57.659 56.100 -0.157 0.000 0.959 245 R CB -0.470 29.793 30.300 -0.061 0.000 0.856 245 R HN 0.289 nan 8.270 nan 0.000 0.437 246 L N 0.650 121.741 121.223 -0.221 0.000 2.017 246 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 246 L C 2.128 178.703 176.870 -0.492 0.000 1.073 246 L CA 1.559 56.251 54.840 -0.246 0.000 0.745 246 L CB -0.456 41.492 42.059 -0.184 0.000 0.894 246 L HN 0.013 nan 8.230 nan 0.000 0.432 247 V N -0.515 118.899 119.914 -0.833 0.000 2.287 247 V HA -0.323 3.795 4.120 -0.003 0.000 0.248 247 V C 2.483 178.162 176.094 -0.691 0.000 1.053 247 V CA 2.277 63.808 62.300 -1.281 0.000 1.027 247 V CB -1.185 29.764 31.823 -1.456 0.000 0.646 247 V HN 0.577 nan 8.190 nan 0.000 0.447 248 T N 0.544 114.818 114.554 -0.467 0.000 2.652 248 T HA -0.219 4.130 4.350 -0.003 0.000 0.267 248 T C 2.071 176.611 174.700 -0.266 0.000 1.039 248 T CA 1.811 63.729 62.100 -0.303 0.000 1.153 248 T CB -0.535 68.183 68.868 -0.251 0.000 0.863 248 T HN 0.582 nan 8.240 nan 0.000 0.428 249 A N 0.952 123.578 122.820 -0.323 0.000 1.877 249 A HA -0.057 4.261 4.320 -0.003 0.000 0.216 249 A C 2.627 180.154 177.584 -0.095 0.000 1.186 249 A CA 1.543 53.395 52.037 -0.309 0.000 0.620 249 A CB -1.057 17.651 19.000 -0.486 0.000 0.822 249 A HN 0.357 nan 8.150 nan 0.000 0.443 250 V N 0.631 120.504 119.914 -0.068 0.000 2.358 250 V HA -0.229 3.890 4.120 -0.003 0.000 0.246 250 V C 2.169 178.351 176.094 0.147 0.000 1.047 250 V CA 2.208 64.557 62.300 0.082 0.000 1.035 250 V CB -0.862 31.064 31.823 0.172 0.000 0.658 250 V HN 0.488 nan 8.190 nan 0.000 0.452 251 D N 0.078 120.537 120.400 0.099 0.000 2.123 251 D HA -0.186 4.453 4.640 -0.003 0.000 0.196 251 D C 2.123 178.475 176.300 0.087 0.000 0.992 251 D CA 1.384 55.471 54.000 0.144 0.000 0.833 251 D CB -0.477 40.373 40.800 0.082 0.000 0.954 251 D HN 0.436 nan 8.370 nan 0.000 0.455 252 N N 0.759 119.472 118.700 0.021 0.000 2.058 252 N HA -0.111 4.627 4.740 -0.003 0.000 0.191 252 N C 2.090 177.626 175.510 0.043 0.000 1.037 252 N CA 0.716 53.771 53.050 0.009 0.000 0.848 252 N CB -0.094 38.366 38.487 -0.045 0.000 1.021 252 N HN 0.160 nan 8.380 nan 0.000 0.422 253 I N 1.332 121.951 120.570 0.082 0.000 2.286 253 I HA -0.192 3.976 4.170 -0.003 0.000 0.248 253 I C 2.011 178.226 176.117 0.165 0.000 1.115 253 I CA 1.012 62.394 61.300 0.137 0.000 1.392 253 I CB -0.199 37.936 38.000 0.226 0.000 1.065 253 I HN 0.197 nan 8.210 nan 0.000 0.418 254 E N 0.381 120.715 120.200 0.223 0.000 2.204 254 E HA -0.165 4.184 4.350 -0.003 0.000 0.194 254 E C 2.171 178.804 176.600 0.055 0.000 0.989 254 E CA 1.442 57.963 56.400 0.201 0.000 0.824 254 E CB -0.054 29.823 29.700 0.295 0.000 0.756 254 E HN 0.529 nan 8.360 nan 0.000 0.477 255 S N 0.399 116.129 115.700 0.050 0.000 2.522 255 S HA -0.006 4.462 4.470 -0.003 0.000 0.227 255 S C 1.582 176.170 174.600 -0.021 0.000 0.986 255 S CA 0.500 58.710 58.200 0.017 0.000 0.929 255 S CB 0.125 63.339 63.200 0.022 0.000 0.769 255 S HN 0.112 nan 8.310 nan 0.000 0.529 256 K N -0.183 120.193 120.400 -0.041 0.000 2.329 256 K HA 0.417 4.736 4.320 -0.003 0.000 0.198 256 K C 0.004 176.525 176.600 -0.132 0.000 1.085 256 K CA 0.186 56.434 56.287 -0.066 0.000 0.961 256 K CB 0.275 32.749 32.500 -0.043 0.000 0.971 256 K HN 0.274 nan 8.250 nan 0.000 0.502 257 L N 2.781 123.855 121.223 -0.250 0.000 2.342 257 L HA 0.397 4.735 4.340 -0.003 0.000 0.271 257 L C -2.499 173.958 176.870 -0.687 0.000 1.008 257 L CA -2.282 52.287 54.840 -0.451 0.000 0.818 257 L CB 1.888 43.623 42.059 -0.539 0.000 1.296 257 L HN -0.098 nan 8.230 nan 0.000 0.427 258 P HA 0.285 nan 4.420 nan 0.000 0.295 258 P C -1.271 175.881 177.300 -0.247 0.000 1.354 258 P CA -0.132 62.790 63.100 -0.297 0.000 0.814 258 P CB 0.304 31.941 31.700 -0.105 0.000 0.935 259 F N 0.456 120.521 119.950 0.192 0.000 2.450 259 F HA 0.263 4.789 4.527 -0.001 0.000 0.332 259 F C 1.099 177.082 175.800 0.305 0.000 1.093 259 F CA -0.980 57.175 58.000 0.259 0.000 1.003 259 F CB 1.467 40.638 39.000 0.283 0.000 1.151 259 F HN 0.151 nan 8.300 nan 0.000 0.474 260 S N 2.358 118.361 115.700 0.505 0.000 2.481 260 S HA 0.027 4.495 4.470 -0.003 0.000 0.282 260 S C -0.549 174.271 174.600 0.367 0.000 1.243 260 S CA -0.156 58.254 58.200 0.350 0.000 1.078 260 S CB -0.356 63.003 63.200 0.265 0.000 0.916 260 S HN 0.476 nan 8.310 nan 0.000 0.495 261 H N 2.051 121.185 119.070 0.107 0.000 2.600 261 H HA 0.400 4.954 4.556 -0.002 0.000 0.357 261 H C -1.471 173.815 175.328 -0.070 0.000 1.106 261 H CA -0.625 55.348 56.048 -0.124 0.000 1.193 261 H CB 1.666 31.217 29.762 -0.351 0.000 1.594 261 H HN 0.604 nan 8.280 nan 0.000 0.526 262 D N 2.275 122.440 120.400 -0.392 0.000 2.256 262 D HA 0.139 4.778 4.640 -0.003 0.000 0.246 262 D C 0.273 176.436 176.300 -0.229 0.000 1.042 262 D CA -0.420 53.479 54.000 -0.168 0.000 0.841 262 D CB 1.535 42.309 40.800 -0.044 0.000 1.223 262 D HN 0.525 nan 8.370 nan 0.000 0.470 263 D N 1.083 121.444 120.400 -0.066 0.000 2.182 263 D HA -0.114 4.525 4.640 -0.003 0.000 0.201 263 D C 1.610 177.856 176.300 -0.090 0.000 0.986 263 D CA 0.962 54.943 54.000 -0.032 0.000 0.847 263 D CB 0.267 41.055 40.800 -0.021 0.000 0.942 263 D HN 0.261 nan 8.370 nan 0.000 0.467 264 R N -0.592 119.790 120.500 -0.197 0.000 2.087 264 R HA 0.091 4.429 4.340 -0.003 0.000 0.216 264 R C 1.192 177.348 176.300 -0.240 0.000 1.114 264 R CA 0.440 56.372 56.100 -0.280 0.000 1.002 264 R CB -0.021 29.943 30.300 -0.561 0.000 0.903 264 R HN 0.193 nan 8.270 nan 0.000 0.445 265 F N 0.820 120.696 119.950 -0.124 0.000 2.765 265 F HA 0.258 4.783 4.527 -0.003 0.000 0.302 265 F C 1.512 177.040 175.800 -0.452 0.000 1.111 265 F CA 0.102 57.922 58.000 -0.300 0.000 1.359 265 F CB 0.593 39.345 39.000 -0.413 0.000 1.097 265 F HN 0.355 nan 8.300 nan 0.000 0.577 266 G N 1.119 109.695 108.800 -0.373 0.000 2.550 266 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.277 266 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.277 266 G C -0.223 174.154 174.900 -0.871 0.000 1.190 266 G CA -0.472 44.177 45.100 -0.751 0.000 0.971 266 G HN 0.101 nan 8.290 nan 0.000 0.559 267 F N 1.322 121.062 119.950 -0.351 0.000 2.504 267 F HA 0.498 5.023 4.527 -0.003 0.000 0.369 267 F C 1.317 177.047 175.800 -0.116 0.000 1.082 267 F CA -0.288 57.636 58.000 -0.126 0.000 1.216 267 F CB 0.623 39.614 39.000 -0.015 0.000 1.108 267 F HN 0.328 nan 8.300 nan 0.000 0.554 268 L N 3.663 124.981 121.223 0.159 0.000 2.380 268 L HA 0.407 4.745 4.340 -0.003 0.000 0.273 268 L C 0.375 177.391 176.870 0.243 0.000 1.138 268 L CA -0.246 54.703 54.840 0.181 0.000 0.832 268 L CB 0.812 43.063 42.059 0.321 0.000 1.124 268 L HN 0.725 nan 8.230 nan 0.000 0.454 269 T N -1.645 112.970 114.554 0.103 0.000 2.883 269 T HA 0.296 4.644 4.350 -0.003 0.000 0.296 269 T C 0.449 174.877 174.700 -0.453 0.000 1.117 269 T CA -0.665 61.398 62.100 -0.061 0.000 1.006 269 T CB 1.230 70.082 68.868 -0.026 0.000 1.191 269 T HN 0.332 nan 8.240 nan 0.000 0.508 270 F N 0.905 120.405 119.950 -0.750 0.000 2.134 270 F HA 0.173 4.699 4.527 -0.002 0.000 0.299 270 F C 1.214 176.889 175.800 -0.210 0.000 1.097 270 F CA -0.373 57.156 58.000 -0.785 0.000 1.264 270 F CB -0.397 38.401 39.000 -0.337 0.000 1.001 270 F HN 0.792 nan 8.300 nan 0.000 0.479 271 C N 3.293 122.513 119.300 -0.134 0.000 2.341 271 C HA 0.393 4.852 4.460 -0.003 0.000 0.338 271 C C -0.830 174.089 174.990 -0.119 0.000 1.257 271 C CA -1.921 56.959 59.018 -0.229 0.000 1.883 271 C CB 0.907 28.520 27.740 -0.212 0.000 2.334 271 C HN 0.291 nan 8.230 nan 0.000 0.524 272 P HA -0.124 nan 4.420 nan 0.000 0.221 272 P C 1.314 178.586 177.300 -0.048 0.000 1.145 272 P CA 2.283 65.406 63.100 0.038 0.000 0.795 272 P CB -0.278 31.523 31.700 0.168 0.000 0.775 273 T N -4.017 110.352 114.554 -0.309 0.000 2.962 273 T HA -0.014 4.334 4.350 -0.003 0.000 0.270 273 T C 1.443 176.135 174.700 -0.013 0.000 1.088 273 T CA 0.826 62.618 62.100 -0.513 0.000 1.127 273 T CB -0.805 67.500 68.868 -0.938 0.000 0.883 273 T HN 0.006 nan 8.240 nan 0.000 0.493 274 N N 0.733 119.419 118.700 -0.023 0.000 2.230 274 N HA 0.333 5.072 4.740 -0.003 0.000 0.202 274 N C 0.217 175.711 175.510 -0.027 0.000 1.119 274 N CA -0.085 52.976 53.050 0.019 0.000 0.851 274 N CB 0.167 38.659 38.487 0.009 0.000 0.990 274 N HN 0.457 nan 8.380 nan 0.000 0.497 275 L N -0.569 120.596 121.223 -0.098 0.000 2.475 275 L HA 0.259 4.598 4.340 -0.003 0.000 0.250 275 L C 1.828 178.496 176.870 -0.337 0.000 1.224 275 L CA 0.456 55.151 54.840 -0.241 0.000 0.821 275 L CB -0.015 41.807 42.059 -0.395 0.000 1.141 275 L HN 0.247 nan 8.230 nan 0.000 0.494 276 G N 0.092 108.598 108.800 -0.490 0.000 2.720 276 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.293 276 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.293 276 G C 0.843 175.417 174.900 -0.544 0.000 1.256 276 G CA 0.681 45.154 45.100 -1.046 0.000 0.974 276 G HN 0.798 nan 8.290 nan 0.000 0.551 277 T N -1.145 113.286 114.554 -0.205 0.000 3.043 277 T HA 0.240 4.589 4.350 -0.003 0.000 0.263 277 T C 2.145 176.891 174.700 0.076 0.000 1.094 277 T CA 2.567 64.732 62.100 0.108 0.000 1.127 277 T CB -0.694 68.285 68.868 0.184 0.000 0.905 277 T HN 2.792 nan 8.240 nan 0.000 0.490 278 T N -0.973 113.594 114.554 0.022 0.000 5.060 278 T HA -0.307 4.041 4.350 -0.003 0.000 0.309 278 T C -0.025 174.709 174.700 0.058 0.000 1.248 278 T CA 1.147 63.263 62.100 0.026 0.000 2.322 278 T CB -2.759 66.106 68.868 -0.004 0.000 1.982 278 T HN 0.758 nan 8.240 nan 0.000 0.955 279 M N 1.058 120.717 119.600 0.098 0.000 2.144 279 M HA 0.526 5.004 4.480 -0.003 0.000 0.356 279 M C 0.083 176.451 176.300 0.115 0.000 1.217 279 M CA -0.755 54.620 55.300 0.126 0.000 1.087 279 M CB 0.893 33.608 32.600 0.192 0.000 1.609 279 M HN 0.379 nan 8.290 nan 0.000 0.467 280 R N 4.151 124.706 120.500 0.093 0.000 2.422 280 R HA 0.643 4.981 4.340 -0.003 0.000 0.307 280 R C -1.683 174.659 176.300 0.070 0.000 1.004 280 R CA -0.305 55.843 56.100 0.080 0.000 0.882 280 R CB 1.316 31.656 30.300 0.066 0.000 1.164 280 R HN 0.820 nan 8.270 nan 0.000 0.489 281 A N 3.017 125.879 122.820 0.070 0.000 2.260 281 A HA 0.557 4.875 4.320 -0.003 0.000 0.308 281 A C -0.509 177.095 177.584 0.034 0.000 1.254 281 A CA -0.402 51.669 52.037 0.058 0.000 0.874 281 A CB 0.919 19.948 19.000 0.048 0.000 1.153 281 A HN 0.806 nan 8.150 nan 0.000 0.527 282 S N 0.938 116.653 115.700 0.024 0.000 2.661 282 S HA 0.845 5.314 4.470 -0.003 0.000 0.285 282 S C -0.565 174.041 174.600 0.011 0.000 1.138 282 S CA -0.069 58.144 58.200 0.021 0.000 0.855 282 S CB 1.360 64.575 63.200 0.025 0.000 1.136 282 S HN 1.965 nan 8.310 nan 0.000 0.484 283 V N -1.271 118.665 119.914 0.037 0.000 3.007 283 V HA 0.629 4.747 4.120 -0.003 0.000 0.311 283 V C -1.087 175.096 176.094 0.149 0.000 1.120 283 V CA -0.778 61.553 62.300 0.052 0.000 0.980 283 V CB 1.392 33.245 31.823 0.049 0.000 1.033 283 V HN 1.093 nan 8.190 nan 0.000 0.429 284 H N 2.940 122.005 119.070 -0.009 0.000 2.519 284 H HA 0.743 5.297 4.556 -0.002 0.000 0.316 284 H C -0.858 174.483 175.328 0.022 0.000 1.065 284 H CA -0.396 55.638 56.048 -0.022 0.000 1.264 284 H CB 1.839 31.549 29.762 -0.087 0.000 1.413 284 H HN 0.754 nan 8.280 nan 0.000 0.465 285 I N 2.903 123.557 120.570 0.139 0.000 2.894 285 I HA 0.199 4.368 4.170 -0.003 0.000 0.302 285 I C -1.290 174.919 176.117 0.153 0.000 1.188 285 I CA -0.703 60.679 61.300 0.135 0.000 1.014 285 I CB 2.525 40.593 38.000 0.113 0.000 1.242 285 I HN 0.607 nan 8.210 nan 0.000 0.430 286 Q N 6.904 126.810 119.800 0.177 0.000 2.322 286 Q HA 0.588 4.926 4.340 -0.003 0.000 0.265 286 Q C -1.383 174.771 176.000 0.257 0.000 0.985 286 Q CA -0.488 55.431 55.803 0.195 0.000 0.849 286 Q CB 2.439 31.262 28.738 0.140 0.000 1.274 286 Q HN 0.507 nan 8.270 nan 0.000 0.449 287 L N 4.305 125.638 121.223 0.183 0.000 2.502 287 L HA 0.273 4.611 4.340 -0.003 0.000 0.249 287 L C -2.107 174.818 176.870 0.091 0.000 1.446 287 L CA -1.565 53.336 54.840 0.101 0.000 0.887 287 L CB 1.150 43.183 42.059 -0.043 0.000 1.126 287 L HN 0.387 nan 8.230 nan 0.000 0.509 288 P HA -0.259 nan 4.420 nan 0.000 0.219 288 P C 1.203 178.541 177.300 0.062 0.000 1.161 288 P CA 1.825 64.987 63.100 0.103 0.000 0.909 288 P CB 0.298 32.066 31.700 0.113 0.000 0.793 289 K N -1.061 119.368 120.400 0.048 0.000 2.031 289 K HA 0.005 4.323 4.320 -0.003 0.000 0.205 289 K C 2.178 178.773 176.600 -0.009 0.000 1.049 289 K CA 1.046 57.344 56.287 0.019 0.000 0.939 289 K CB -0.642 31.866 32.500 0.014 0.000 0.717 289 K HN 0.135 nan 8.250 nan 0.000 0.438 290 L N 0.563 121.765 121.223 -0.035 0.000 2.141 290 L HA -0.053 4.285 4.340 -0.003 0.000 0.209 290 L C 1.439 178.260 176.870 -0.082 0.000 1.094 290 L CA 0.428 55.229 54.840 -0.064 0.000 0.763 290 L CB -0.233 41.766 42.059 -0.099 0.000 0.908 290 L HN 0.100 nan 8.230 nan 0.000 0.437 291 A N -0.634 122.142 122.820 -0.073 0.000 3.293 291 A HA 0.152 4.471 4.320 -0.003 0.000 0.282 291 A C 1.324 178.915 177.584 0.012 0.000 1.394 291 A CA -0.146 51.831 52.037 -0.100 0.000 1.118 291 A CB 0.037 18.955 19.000 -0.137 0.000 1.133 291 A HN 0.022 nan 8.150 nan 0.000 0.627 292 K N 0.477 120.878 120.400 0.001 0.000 2.211 292 K HA 0.044 4.362 4.320 -0.003 0.000 0.201 292 K C -0.141 176.476 176.600 0.027 0.000 1.052 292 K CA 0.883 57.185 56.287 0.025 0.000 0.973 292 K CB 0.365 32.873 32.500 0.013 0.000 0.766 292 K HN 0.485 nan 8.250 nan 0.000 0.466 293 D N -0.417 119.986 120.400 0.005 0.000 2.542 293 D HA 0.111 4.750 4.640 -0.003 0.000 0.252 293 D C 0.310 176.602 176.300 -0.013 0.000 1.222 293 D CA -0.245 53.761 54.000 0.009 0.000 0.895 293 D CB 1.253 42.053 40.800 -0.000 0.000 1.207 293 D HN 0.004 nan 8.370 nan 0.000 0.558 294 R N 3.394 123.906 120.500 0.020 0.000 2.154 294 R HA -0.187 4.151 4.340 -0.003 0.000 0.248 294 R C 1.394 177.669 176.300 -0.042 0.000 1.155 294 R CA 1.697 57.793 56.100 -0.007 0.000 0.979 294 R CB 0.236 30.597 30.300 0.101 0.000 0.869 294 R HN 0.335 nan 8.270 nan 0.000 0.452 295 K N -0.546 119.844 120.400 -0.017 0.000 2.057 295 K HA -0.076 4.242 4.320 -0.003 0.000 0.206 295 K C 1.978 178.556 176.600 -0.037 0.000 1.050 295 K CA 1.500 57.774 56.287 -0.021 0.000 0.935 295 K CB 0.026 32.520 32.500 -0.009 0.000 0.715 295 K HN 0.036 nan 8.250 nan 0.000 0.439 296 V N 1.647 121.537 119.914 -0.040 0.000 2.427 296 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 296 V C 2.145 178.201 176.094 -0.062 0.000 1.051 296 V CA 1.309 63.583 62.300 -0.042 0.000 1.048 296 V CB -0.344 31.457 31.823 -0.036 0.000 0.666 296 V HN 0.248 nan 8.190 nan 0.000 0.456 297 L N 0.340 121.500 121.223 -0.104 0.000 2.027 297 L HA -0.137 4.202 4.340 -0.003 0.000 0.206 297 L C 2.407 179.206 176.870 -0.118 0.000 1.074 297 L CA 1.933 56.680 54.840 -0.156 0.000 0.745 297 L CB -0.684 41.186 42.059 -0.315 0.000 0.898 297 L HN 0.360 nan 8.230 nan 0.000 0.433 298 E N -0.513 119.625 120.200 -0.103 0.000 2.077 298 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 298 E C 1.773 178.350 176.600 -0.039 0.000 0.989 298 E CA 1.360 57.721 56.400 -0.065 0.000 0.800 298 E CB -0.235 29.436 29.700 -0.047 0.000 0.746 298 E HN 0.590 nan 8.360 nan 0.000 0.452 299 D N 0.764 121.142 120.400 -0.036 0.000 2.144 299 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 299 D C 2.069 178.358 176.300 -0.018 0.000 0.984 299 D CA 0.837 54.820 54.000 -0.029 0.000 0.834 299 D CB -0.120 40.662 40.800 -0.030 0.000 0.955 299 D HN 0.207 nan 8.370 nan 0.000 0.465 300 I N 1.378 121.946 120.570 -0.003 0.000 2.179 300 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 300 I C 2.595 178.795 176.117 0.138 0.000 1.088 300 I CA 0.989 62.322 61.300 0.055 0.000 1.357 300 I CB -0.252 37.779 38.000 0.052 0.000 1.051 300 I HN -0.088 nan 8.210 nan 0.000 0.409 301 A N -0.175 122.692 122.820 0.079 0.000 1.908 301 A HA -0.264 4.055 4.320 -0.003 0.000 0.218 301 A C 2.484 180.128 177.584 0.100 0.000 1.181 301 A CA 2.245 54.345 52.037 0.105 0.000 0.627 301 A CB -0.876 18.128 19.000 0.007 0.000 0.818 301 A HN 0.407 nan 8.150 nan 0.000 0.445 302 S N -0.347 115.366 115.700 0.023 0.000 2.383 302 S HA -0.198 4.270 4.470 -0.003 0.000 0.229 302 S C 1.877 176.448 174.600 -0.049 0.000 1.030 302 S CA 1.846 60.035 58.200 -0.019 0.000 1.002 302 S CB -0.347 62.829 63.200 -0.040 0.000 0.829 302 S HN 0.635 nan 8.310 nan 0.000 0.467 303 K N -0.646 119.699 120.400 -0.092 0.000 2.365 303 K HA 0.021 4.340 4.320 -0.003 0.000 0.199 303 K C 0.589 176.960 176.600 -0.382 0.000 1.045 303 K CA 0.819 56.954 56.287 -0.253 0.000 0.962 303 K CB -0.131 32.152 32.500 -0.362 0.000 0.759 303 K HN 0.462 nan 8.250 nan 0.000 0.469 304 F N 0.806 120.725 119.950 -0.052 0.000 2.639 304 F HA 0.176 4.702 4.527 -0.003 0.000 0.302 304 F C -0.218 175.551 175.800 -0.052 0.000 1.097 304 F CA -0.375 57.595 58.000 -0.050 0.000 1.294 304 F CB -0.309 38.659 39.000 -0.053 0.000 1.027 304 F HN 0.059 nan 8.300 nan 0.000 0.550 305 N N 0.728 119.458 118.700 0.051 0.000 2.747 305 N HA -0.193 4.546 4.740 -0.003 0.000 0.249 305 N C -0.708 174.809 175.510 0.012 0.000 1.107 305 N CA -0.065 52.986 53.050 0.002 0.000 0.707 305 N CB -1.456 37.031 38.487 -0.001 0.000 1.054 305 N HN 0.234 nan 8.380 nan 0.000 0.555 306 L N 0.130 121.377 121.223 0.039 0.000 2.332 306 L HA 0.496 4.835 4.340 -0.003 0.000 0.269 306 L C 0.307 177.176 176.870 -0.001 0.000 1.016 306 L CA -0.655 54.199 54.840 0.022 0.000 0.809 306 L CB 1.698 43.777 42.059 0.034 0.000 1.280 306 L HN 0.130 nan 8.230 nan 0.000 0.447 307 Q N 0.612 120.412 119.800 0.001 0.000 2.365 307 Q HA 0.578 4.916 4.340 -0.003 0.000 0.269 307 Q C -1.732 174.274 176.000 0.010 0.000 1.061 307 Q CA -0.670 55.132 55.803 -0.001 0.000 0.816 307 Q CB 2.716 31.460 28.738 0.011 0.000 1.325 307 Q HN 0.429 nan 8.270 nan 0.000 0.446 308 V N 3.767 123.684 119.914 0.005 0.000 2.435 308 V HA 0.605 4.723 4.120 -0.003 0.000 0.290 308 V C -0.235 175.893 176.094 0.056 0.000 1.030 308 V CA -0.488 61.831 62.300 0.033 0.000 0.881 308 V CB 1.574 33.394 31.823 -0.005 0.000 0.983 308 V HN 0.787 nan 8.190 nan 0.000 0.445 309 R N 1.776 122.334 120.500 0.098 0.000 2.888 309 R HA 0.691 5.030 4.340 -0.003 0.000 0.264 309 R C 0.182 176.534 176.300 0.086 0.000 1.045 309 R CA -0.665 55.475 56.100 0.066 0.000 0.962 309 R CB 1.896 32.224 30.300 0.047 0.000 1.210 309 R HN 0.856 nan 8.270 nan 0.000 0.479 310 G N -0.548 108.271 108.800 0.031 0.000 2.616 310 G HA2 0.094 4.052 3.960 -0.003 0.000 0.268 310 G HA3 0.094 4.052 3.960 -0.003 0.000 0.268 310 G C 0.571 175.418 174.900 -0.089 0.000 1.213 310 G CA -0.391 44.680 45.100 -0.049 0.000 0.926 310 G HN 0.529 nan 8.290 nan 0.000 0.523 311 T N -0.182 114.257 114.554 -0.192 0.000 2.881 311 T HA -0.110 4.238 4.350 -0.003 0.000 0.270 311 T C 2.086 176.755 174.700 -0.052 0.000 1.068 311 T CA 1.101 63.031 62.100 -0.283 0.000 1.131 311 T CB -0.042 68.664 68.868 -0.271 0.000 0.871 311 T HN 0.424 nan 8.240 nan 0.000 0.479 312 R N 0.594 121.131 120.500 0.062 0.000 2.359 312 R HA 0.425 4.763 4.340 -0.003 0.000 0.231 312 R C 1.200 177.608 176.300 0.179 0.000 0.913 312 R CA 0.137 56.340 56.100 0.172 0.000 1.075 312 R CB 0.422 30.802 30.300 0.133 0.000 1.087 312 R HN 0.447 nan 8.270 nan 0.000 0.515 313 G N 0.877 109.765 108.800 0.147 0.000 2.447 313 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.220 313 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.220 313 G C -1.231 173.734 174.900 0.108 0.000 1.261 313 G CA -0.784 44.409 45.100 0.154 0.000 1.000 313 G HN 0.212 nan 8.290 nan 0.000 0.515 314 D N 0.825 121.287 120.400 0.103 0.000 2.752 314 D HA 0.200 4.838 4.640 -0.003 0.000 0.225 314 D C 1.253 177.607 176.300 0.090 0.000 1.104 314 D CA 1.674 55.689 54.000 0.025 0.000 0.832 314 D CB -0.345 40.520 40.800 0.107 0.000 1.161 314 D HN 0.875 nan 8.370 nan 0.000 0.505 315 H N -0.333 118.754 119.070 0.028 0.000 2.741 315 H HA -0.195 4.359 4.556 -0.003 0.000 0.305 315 H C 0.314 175.698 175.328 0.094 0.000 1.169 315 H CA 1.229 57.319 56.048 0.069 0.000 1.144 315 H CB -1.521 28.331 29.762 0.150 0.000 1.397 315 H HN 0.430 nan 8.280 nan 0.000 0.409 316 T N -3.153 111.476 114.554 0.126 0.000 2.910 316 T HA 0.597 4.945 4.350 -0.003 0.000 0.287 316 T C 0.160 174.886 174.700 0.044 0.000 1.050 316 T CA -1.319 60.836 62.100 0.092 0.000 1.011 316 T CB 3.008 71.922 68.868 0.077 0.000 1.195 316 T HN 0.128 nan 8.240 nan 0.000 0.540 317 E N 1.192 121.399 120.200 0.013 0.000 2.250 317 E HA 0.423 4.771 4.350 -0.003 0.000 0.265 317 E C 0.037 176.565 176.600 -0.120 0.000 1.033 317 E CA -0.514 55.869 56.400 -0.028 0.000 0.888 317 E CB 1.600 31.287 29.700 -0.021 0.000 1.151 317 E HN 0.835 nan 8.360 nan 0.000 0.412 318 S N 0.681 116.241 115.700 -0.234 0.000 2.548 318 S HA 0.244 4.713 4.470 -0.003 0.000 0.277 318 S C -0.133 174.280 174.600 -0.311 0.000 1.315 318 S CA -0.562 57.342 58.200 -0.493 0.000 1.050 318 S CB 0.595 63.111 63.200 -1.140 0.000 0.918 318 S HN 0.321 nan 8.310 nan 0.000 0.497 319 E N 1.319 121.354 120.200 -0.274 0.000 2.165 319 E HA 0.518 4.866 4.350 -0.003 0.000 0.266 319 E C 0.524 177.030 176.600 -0.157 0.000 0.889 319 E CA -0.752 55.550 56.400 -0.164 0.000 0.756 319 E CB 1.375 31.013 29.700 -0.102 0.000 1.131 319 E HN 1.098 nan 8.360 nan 0.000 0.411 320 G N 2.537 111.271 108.800 -0.110 0.000 2.249 320 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.273 320 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.273 320 G C 0.895 175.746 174.900 -0.082 0.000 1.036 320 G CA 0.543 45.597 45.100 -0.077 0.000 0.824 320 G HN 1.166 nan 8.290 nan 0.000 0.504 321 G N -2.972 105.757 108.800 -0.120 0.000 2.155 321 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.257 321 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.257 321 G C 0.424 175.268 174.900 -0.093 0.000 0.983 321 G CA 0.670 45.732 45.100 -0.064 0.000 0.676 321 G HN 1.699 nan 8.290 nan 0.000 0.528 322 V N 0.773 120.545 119.914 -0.238 0.000 2.383 322 V HA 0.612 4.731 4.120 -0.003 0.000 0.275 322 V C 0.049 175.899 176.094 -0.407 0.000 1.036 322 V CA -0.646 61.519 62.300 -0.226 0.000 0.889 322 V CB 0.681 32.350 31.823 -0.257 0.000 0.985 322 V HN 0.245 nan 8.190 nan 0.000 0.459 323 Y N 1.879 122.095 120.300 -0.140 0.000 2.509 323 Y HA 0.482 5.030 4.550 -0.003 0.000 0.341 323 Y C 0.228 176.074 175.900 -0.091 0.000 1.038 323 Y CA -1.033 56.998 58.100 -0.116 0.000 1.089 323 Y CB 1.522 39.951 38.460 -0.051 0.000 1.241 323 Y HN 0.550 nan 8.280 nan 0.000 0.468 324 D N 2.875 123.358 120.400 0.138 0.000 2.373 324 D HA 0.335 4.973 4.640 -0.003 0.000 0.227 324 D C -1.035 175.353 176.300 0.147 0.000 1.091 324 D CA 0.021 54.142 54.000 0.202 0.000 0.840 324 D CB 0.294 41.207 40.800 0.189 0.000 1.060 324 D HN 0.469 nan 8.370 nan 0.000 0.502 325 I N 2.715 123.354 120.570 0.115 0.000 2.433 325 I HA 0.328 4.496 4.170 -0.003 0.000 0.292 325 I C 0.124 176.266 176.117 0.042 0.000 1.001 325 I CA -0.604 60.730 61.300 0.057 0.000 1.119 325 I CB 1.824 39.834 38.000 0.018 0.000 1.289 325 I HN 0.374 nan 8.210 nan 0.000 0.438 326 S N 4.157 119.877 115.700 0.033 0.000 2.638 326 S HA 0.432 4.901 4.470 -0.003 0.000 0.274 326 S C -1.051 173.565 174.600 0.027 0.000 1.157 326 S CA -1.150 57.069 58.200 0.031 0.000 0.826 326 S CB 1.669 64.897 63.200 0.047 0.000 1.139 326 S HN 0.666 nan 8.310 nan 0.000 0.474 327 N N 0.735 119.453 118.700 0.030 0.000 2.483 327 N HA 0.073 4.812 4.740 -0.003 0.000 0.264 327 N C 0.332 175.867 175.510 0.042 0.000 1.197 327 N CA -0.380 52.689 53.050 0.030 0.000 0.927 327 N CB 1.253 39.762 38.487 0.037 0.000 1.065 327 N HN 0.848 nan 8.380 nan 0.000 0.461 328 K N 2.411 122.814 120.400 0.005 0.000 2.137 328 K HA 0.005 4.324 4.320 -0.003 0.000 0.202 328 K C 0.147 176.733 176.600 -0.023 0.000 1.052 328 K CA 0.315 56.582 56.287 -0.033 0.000 0.961 328 K CB 0.260 32.654 32.500 -0.177 0.000 0.741 328 K HN 0.527 nan 8.250 nan 0.000 0.452 329 R N 0.725 121.222 120.500 -0.004 0.000 2.390 329 R HA 0.182 4.520 4.340 -0.003 0.000 0.291 329 R C 0.682 177.124 176.300 0.237 0.000 1.070 329 R CA -0.069 56.113 56.100 0.135 0.000 1.014 329 R CB 0.888 31.240 30.300 0.086 0.000 1.007 329 R HN 0.189 nan 8.270 nan 0.000 0.466 330 R N 1.304 122.029 120.500 0.375 0.000 2.576 330 R HA 0.142 4.480 4.340 -0.003 0.000 0.237 330 R C -0.217 176.072 176.300 -0.019 0.000 0.917 330 R CA -0.309 55.896 56.100 0.176 0.000 1.002 330 R CB 0.369 30.789 30.300 0.200 0.000 1.428 330 R HN 0.275 nan 8.270 nan 0.000 0.603 331 L N 0.069 121.098 121.223 -0.324 0.000 2.334 331 L HA 0.610 4.948 4.340 -0.003 0.000 0.276 331 L C 0.611 177.411 176.870 -0.117 0.000 1.014 331 L CA 0.631 55.189 54.840 -0.470 0.000 0.815 331 L CB 1.869 43.217 42.059 -1.184 0.000 1.268 331 L HN 0.367 nan 8.230 nan 0.000 0.428 332 G N 3.662 112.633 108.800 0.285 0.000 2.157 332 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.239 332 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.239 332 G C -0.401 174.588 174.900 0.149 0.000 0.982 332 G CA 0.356 45.649 45.100 0.322 0.000 0.650 332 G HN 1.191 nan 8.290 nan 0.000 0.527 333 L N -2.418 118.869 121.223 0.106 0.000 2.469 333 L HA 0.926 5.264 4.340 -0.003 0.000 0.256 333 L C 0.272 177.176 176.870 0.058 0.000 1.006 333 L CA -0.572 54.305 54.840 0.061 0.000 0.832 333 L CB 1.355 43.468 42.059 0.092 0.000 1.421 333 L HN 0.376 nan 8.230 nan 0.000 0.410 334 T N -2.490 112.093 114.554 0.048 0.000 2.788 334 T HA 0.269 4.617 4.350 -0.003 0.000 0.287 334 T C 0.798 175.600 174.700 0.169 0.000 1.007 334 T CA 0.060 62.209 62.100 0.083 0.000 1.005 334 T CB 1.320 70.250 68.868 0.103 0.000 1.012 334 T HN 0.794 nan 8.240 nan 0.000 0.530 335 E N -0.224 120.090 120.200 0.190 0.000 2.058 335 E HA -0.084 4.264 4.350 -0.003 0.000 0.194 335 E C 1.614 178.427 176.600 0.355 0.000 0.997 335 E CA 1.503 58.075 56.400 0.287 0.000 0.801 335 E CB -0.684 29.177 29.700 0.268 0.000 0.746 335 E HN 0.754 nan 8.360 nan 0.000 0.450 336 Y N 1.559 122.009 120.300 0.251 0.000 2.128 336 Y HA -0.290 4.258 4.550 -0.003 0.000 0.284 336 Y C 2.034 177.976 175.900 0.070 0.000 1.154 336 Y CA 2.053 60.254 58.100 0.168 0.000 1.149 336 Y CB -0.268 38.285 38.460 0.155 0.000 0.976 336 Y HN 0.074 nan 8.280 nan 0.000 0.505 337 Q N -0.411 119.414 119.800 0.041 0.000 2.124 337 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 337 Q C 2.507 178.462 176.000 -0.074 0.000 0.977 337 Q CA 1.361 57.126 55.803 -0.063 0.000 0.850 337 Q CB -0.373 28.396 28.738 0.051 0.000 0.901 337 Q HN 0.611 nan 8.270 nan 0.000 0.429 338 A N 0.353 123.179 122.820 0.011 0.000 1.873 338 A HA -0.134 4.185 4.320 -0.003 0.000 0.215 338 A C 2.245 179.811 177.584 -0.029 0.000 1.186 338 A CA 1.364 53.419 52.037 0.031 0.000 0.616 338 A CB -0.868 18.197 19.000 0.108 0.000 0.823 338 A HN 0.277 nan 8.150 nan 0.000 0.442 339 V N -0.038 119.829 119.914 -0.079 0.000 2.515 339 V HA -0.170 3.949 4.120 -0.003 0.000 0.250 339 V C 2.537 178.486 176.094 -0.243 0.000 1.058 339 V CA 1.866 64.064 62.300 -0.170 0.000 1.064 339 V CB -0.717 30.882 31.823 -0.373 0.000 0.675 339 V HN 0.483 nan 8.190 nan 0.000 0.461 340 R N 0.029 120.321 120.500 -0.347 0.000 2.092 340 R HA -0.097 4.241 4.340 -0.003 0.000 0.231 340 R C 2.143 178.344 176.300 -0.166 0.000 1.119 340 R CA 1.512 57.414 56.100 -0.331 0.000 0.970 340 R CB -0.544 29.455 30.300 -0.501 0.000 0.864 340 R HN 0.662 nan 8.270 nan 0.000 0.440 341 E N 0.213 120.347 120.200 -0.110 0.000 2.110 341 E HA -0.187 4.162 4.350 -0.003 0.000 0.193 341 E C 1.926 178.505 176.600 -0.035 0.000 0.988 341 E CA 0.799 57.176 56.400 -0.039 0.000 0.804 341 E CB -0.124 29.573 29.700 -0.006 0.000 0.745 341 E HN 0.160 nan 8.360 nan 0.000 0.458 342 M N 1.091 120.658 119.600 -0.054 0.000 2.123 342 M HA -0.181 4.297 4.480 -0.003 0.000 0.263 342 M C 2.282 178.534 176.300 -0.081 0.000 1.069 342 M CA 1.604 56.872 55.300 -0.052 0.000 1.133 342 M CB -0.435 32.143 32.600 -0.037 0.000 1.356 342 M HN 0.029 nan 8.290 nan 0.000 0.415 343 Q N 0.177 119.917 119.800 -0.099 0.000 2.030 343 Q HA -0.241 4.097 4.340 -0.003 0.000 0.204 343 Q C 1.393 177.332 176.000 -0.101 0.000 0.986 343 Q CA 2.454 58.197 55.803 -0.101 0.000 0.843 343 Q CB -0.093 28.573 28.738 -0.120 0.000 0.904 343 Q HN 0.472 nan 8.270 nan 0.000 0.420 344 D N -0.542 119.802 120.400 -0.092 0.000 2.104 344 D HA -0.129 4.510 4.640 -0.003 0.000 0.194 344 D C 1.743 177.959 176.300 -0.140 0.000 0.994 344 D CA 1.537 55.492 54.000 -0.074 0.000 0.830 344 D CB -0.726 40.062 40.800 -0.021 0.000 0.959 344 D HN 0.511 nan 8.370 nan 0.000 0.452 345 G N 0.715 109.422 108.800 -0.156 0.000 2.408 345 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.217 345 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.217 345 G C 1.551 176.151 174.900 -0.500 0.000 1.150 345 G CA 0.182 45.027 45.100 -0.425 0.000 0.776 345 G HN 0.155 nan 8.290 nan 0.000 0.542 346 I N 0.746 121.155 120.570 -0.269 0.000 2.353 346 I HA -0.006 4.162 4.170 -0.003 0.000 0.248 346 I C 2.799 178.780 176.117 -0.226 0.000 1.119 346 I CA 0.648 61.815 61.300 -0.222 0.000 1.417 346 I CB -1.002 36.925 38.000 -0.122 0.000 1.078 346 I HN 0.156 nan 8.210 nan 0.000 0.421 347 L N 0.296 121.406 121.223 -0.189 0.000 2.046 347 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 347 L C 2.588 179.339 176.870 -0.199 0.000 1.077 347 L CA 1.422 56.171 54.840 -0.152 0.000 0.747 347 L CB -0.483 41.515 42.059 -0.103 0.000 0.896 347 L HN 0.191 nan 8.230 nan 0.000 0.432 348 E N 0.338 120.368 120.200 -0.283 0.000 2.047 348 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 348 E C 2.245 178.637 176.600 -0.347 0.000 0.987 348 E CA 1.434 57.653 56.400 -0.301 0.000 0.799 348 E CB -0.150 29.321 29.700 -0.382 0.000 0.752 348 E HN 0.288 nan 8.360 nan 0.000 0.449 349 M N -0.202 119.107 119.600 -0.486 0.000 2.202 349 M HA -0.140 4.339 4.480 -0.003 0.000 0.262 349 M C 2.157 178.268 176.300 -0.314 0.000 1.063 349 M CA 1.245 56.325 55.300 -0.367 0.000 1.097 349 M CB -0.274 32.111 32.600 -0.358 0.000 1.382 349 M HN 0.191 nan 8.290 nan 0.000 0.413 350 I N -0.090 120.285 120.570 -0.325 0.000 2.315 350 I HA -0.294 3.875 4.170 -0.003 0.000 0.248 350 I C 2.339 178.248 176.117 -0.347 0.000 1.117 350 I CA 1.346 62.394 61.300 -0.420 0.000 1.404 350 I CB -0.305 37.513 38.000 -0.303 0.000 1.071 350 I HN 0.276 nan 8.210 nan 0.000 0.419 351 K N 0.357 120.626 120.400 -0.219 0.000 2.057 351 K HA -0.140 4.178 4.320 -0.003 0.000 0.207 351 K C 2.156 178.679 176.600 -0.127 0.000 1.049 351 K CA 1.447 57.651 56.287 -0.139 0.000 0.931 351 K CB -0.066 32.377 32.500 -0.094 0.000 0.714 351 K HN 0.255 nan 8.250 nan 0.000 0.440 352 M N 0.045 119.562 119.600 -0.140 0.000 2.132 352 M HA -0.163 4.315 4.480 -0.003 0.000 0.263 352 M C 2.140 178.368 176.300 -0.120 0.000 1.065 352 M CA 1.393 56.634 55.300 -0.098 0.000 1.122 352 M CB -0.143 32.412 32.600 -0.077 0.000 1.365 352 M HN 0.044 nan 8.290 nan 0.000 0.411 353 E N 1.196 121.273 120.200 -0.204 0.000 2.077 353 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 353 E C 1.651 178.166 176.600 -0.143 0.000 0.989 353 E CA 1.621 57.890 56.400 -0.218 0.000 0.800 353 E CB -0.043 29.396 29.700 -0.434 0.000 0.746 353 E HN 0.345 nan 8.360 nan 0.000 0.452 354 K N -0.520 119.783 120.400 -0.162 0.000 2.283 354 K HA -0.001 4.317 4.320 -0.003 0.000 0.202 354 K C 1.753 178.348 176.600 -0.007 0.000 1.048 354 K CA 0.965 57.233 56.287 -0.031 0.000 0.948 354 K CB 0.033 32.523 32.500 -0.016 0.000 0.742 354 K HN 0.192 nan 8.250 nan 0.000 0.458 355 A N 0.993 123.795 122.820 -0.031 0.000 2.220 355 A HA 0.322 4.640 4.320 -0.003 0.000 0.211 355 A C 0.876 178.454 177.584 -0.010 0.000 1.176 355 A CA -0.045 51.983 52.037 -0.014 0.000 0.834 355 A CB 0.130 19.119 19.000 -0.018 0.000 0.868 355 A HN 0.226 nan 8.150 nan 0.000 0.488 356 A N 0.200 123.010 122.820 -0.017 0.000 2.425 356 A HA 0.586 4.904 4.320 -0.003 0.000 0.242 356 A C 0.836 178.422 177.584 0.004 0.000 1.077 356 A CA 0.288 52.319 52.037 -0.010 0.000 0.781 356 A CB -0.102 18.888 19.000 -0.017 0.000 1.020 356 A HN 1.144 nan 8.150 nan 0.000 0.494 357 A N 0.000 122.822 122.820 0.004 0.000 2.254 357 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 357 A CA 0.000 52.042 52.037 0.008 0.000 0.836 357 A CB 0.000 19.003 19.000 0.005 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486