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 3lfx_1_E DATA FIRST_RESID 1 DATA SEQUENCE MESVYLFSSG TLKRKANTIC LETESGRKYI PVENVMDIKV FGEVDLNKRF DATA SEQUENCE LEFLSQKRIP IHFFNREGYY VGTFYPREYL NSGFLILKQA EHYINQEKRM DATA SEQUENCE LIAREIVSRS FQNMVDFLKK RKVRADSLTR YKKKAEEASN VSELMGIEGN DATA SEQUENCE AREEYYSMID SLVSDERFRI EKRTRRPPKN FANTLISFGN SLLYTTVLSL DATA SEQUENCE IYQTHLDPRI GYLHETNFRR FSLNLDIAEL FKPAVVDRLF LNLVNTRQIN DATA SEQUENCE EKHFDEIXXX LMLNDEGKSL FVKNYEQALR ETVFHKKLNR YVSMRSLIKM DATA SEQUENCE ELHKLEKHLI GEQVF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 E N 0.607 120.859 120.200 0.087 0.000 2.179 2 E HA 0.532 4.879 4.350 -0.004 0.000 0.275 2 E C -1.170 175.495 176.600 0.109 0.000 0.945 2 E CA -0.487 55.972 56.400 0.098 0.000 0.792 2 E CB 2.197 31.949 29.700 0.087 0.000 1.125 2 E HN 0.348 nan 8.360 nan 0.000 0.397 3 S N 1.592 117.375 115.700 0.138 0.000 2.457 3 S HA 0.245 4.712 4.470 -0.004 0.000 0.289 3 S C -0.434 174.262 174.600 0.160 0.000 1.163 3 S CA -0.669 57.608 58.200 0.128 0.000 1.078 3 S CB 0.823 64.118 63.200 0.159 0.000 0.987 3 S HN 0.227 nan 8.310 nan 0.000 0.482 4 V N 5.376 125.335 119.914 0.075 0.000 2.385 4 V HA 0.224 4.341 4.120 -0.004 0.000 0.269 4 V C -0.861 175.245 176.094 0.020 0.000 1.043 4 V CA -0.414 61.944 62.300 0.096 0.000 0.906 4 V CB 0.007 31.867 31.823 0.062 0.000 0.995 4 V HN 0.804 nan 8.190 nan 0.000 0.467 5 Y N 5.339 125.624 120.300 -0.025 0.000 2.535 5 Y HA 0.382 4.931 4.550 -0.003 0.000 0.349 5 Y C 0.392 176.123 175.900 -0.282 0.000 0.992 5 Y CA -0.304 57.696 58.100 -0.167 0.000 1.248 5 Y CB 0.760 39.106 38.460 -0.191 0.000 1.124 5 Y HN 0.447 nan 8.280 nan 0.000 0.520 6 L N 4.778 125.910 121.223 -0.151 0.000 2.268 6 L HA 0.153 4.491 4.340 -0.004 0.000 0.289 6 L C 0.026 176.812 176.870 -0.141 0.000 1.064 6 L CA 0.022 54.813 54.840 -0.082 0.000 0.824 6 L CB 0.418 42.465 42.059 -0.019 0.000 1.202 6 L HN 0.716 nan 8.230 nan 0.000 0.433 7 F N -0.138 119.904 119.950 0.155 0.000 2.582 7 F HA 0.070 4.596 4.527 -0.003 0.000 0.290 7 F C 1.633 177.494 175.800 0.101 0.000 1.115 7 F CA -0.032 58.045 58.000 0.129 0.000 1.445 7 F CB 0.220 39.236 39.000 0.027 0.000 1.126 7 F HN 0.314 nan 8.300 nan 0.000 0.574 8 S N 0.282 116.113 115.700 0.219 0.000 2.564 8 S HA 0.184 4.652 4.470 -0.004 0.000 0.278 8 S C 0.452 175.109 174.600 0.095 0.000 1.333 8 S CA -0.518 57.761 58.200 0.132 0.000 1.048 8 S CB 0.848 64.099 63.200 0.084 0.000 0.900 8 S HN 0.013 nan 8.310 nan 0.000 0.505 9 S N 1.331 117.076 115.700 0.074 0.000 2.592 9 S HA 0.730 5.198 4.470 -0.004 0.000 0.271 9 S C 0.780 175.386 174.600 0.010 0.000 1.326 9 S CA 0.115 58.342 58.200 0.046 0.000 1.024 9 S CB 1.008 64.233 63.200 0.042 0.000 0.921 9 S HN 1.030 nan 8.310 nan 0.000 0.527 10 G N 1.027 109.819 108.800 -0.013 0.000 2.404 10 G HA2 0.325 4.283 3.960 -0.004 0.000 0.253 10 G HA3 0.325 4.283 3.960 -0.004 0.000 0.253 10 G C -1.490 173.366 174.900 -0.073 0.000 1.253 10 G CA -0.681 44.394 45.100 -0.042 0.000 0.917 10 G HN 0.631 nan 8.290 nan 0.000 0.480 11 T N 1.282 115.775 114.554 -0.102 0.000 2.792 11 T HA 0.607 4.954 4.350 -0.004 0.000 0.280 11 T C -0.049 174.524 174.700 -0.211 0.000 0.990 11 T CA -0.279 61.735 62.100 -0.144 0.000 0.960 11 T CB 1.201 69.996 68.868 -0.121 0.000 0.939 11 T HN 0.485 nan 8.240 nan 0.000 0.439 12 L N 3.174 124.190 121.223 -0.345 0.000 2.281 12 L HA 0.660 4.997 4.340 -0.004 0.000 0.285 12 L C 0.589 177.109 176.870 -0.584 0.000 1.074 12 L CA -0.410 54.082 54.840 -0.580 0.000 0.817 12 L CB 0.135 41.558 42.059 -1.060 0.000 1.168 12 L HN 0.717 nan 8.230 nan 0.000 0.434 13 K N 3.090 123.319 120.400 -0.285 0.000 2.444 13 K HA 0.822 5.139 4.320 -0.004 0.000 0.252 13 K C -0.746 175.897 176.600 0.072 0.000 0.993 13 K CA -0.951 55.289 56.287 -0.079 0.000 0.847 13 K CB 1.818 34.272 32.500 -0.076 0.000 1.340 13 K HN 0.687 nan 8.250 nan 0.000 0.446 14 R N -0.716 119.802 120.500 0.029 0.000 2.532 14 R HA 0.761 5.099 4.340 -0.004 0.000 0.295 14 R C 0.532 176.731 176.300 -0.169 0.000 0.968 14 R CA 0.437 56.400 56.100 -0.229 0.000 0.916 14 R CB 1.497 31.436 30.300 -0.603 0.000 1.124 14 R HN 0.787 nan 8.270 nan 0.000 0.463 15 K N 1.992 122.291 120.400 -0.168 0.000 2.448 15 K HA 0.558 4.875 4.320 -0.004 0.000 0.220 15 K C 1.050 177.607 176.600 -0.071 0.000 1.259 15 K CA 0.745 56.998 56.287 -0.057 0.000 0.810 15 K CB -0.562 31.976 32.500 0.063 0.000 1.540 15 K HN 0.759 nan 8.250 nan 0.000 0.434 16 A N 0.266 123.045 122.820 -0.068 0.000 3.792 16 A HA 0.489 4.806 4.320 -0.004 0.000 0.176 16 A C 1.414 178.998 177.584 0.001 0.000 1.354 16 A CA 0.696 52.715 52.037 -0.031 0.000 1.480 16 A CB -0.573 18.416 19.000 -0.019 0.000 1.585 16 A HN 0.994 nan 8.150 nan 0.000 0.640 17 N N 0.254 119.012 118.700 0.096 0.000 2.623 17 N HA 0.461 5.199 4.740 -0.004 0.000 0.263 17 N C -0.157 175.518 175.510 0.275 0.000 1.218 17 N CA 0.699 53.905 53.050 0.261 0.000 0.949 17 N CB -0.578 38.013 38.487 0.174 0.000 1.270 17 N HN 0.550 nan 8.380 nan 0.000 0.507 18 T N -0.279 114.358 114.554 0.138 0.000 2.909 18 T HA 0.607 4.954 4.350 -0.004 0.000 0.299 18 T C 0.029 174.764 174.700 0.058 0.000 1.073 18 T CA -0.458 61.726 62.100 0.141 0.000 0.999 18 T CB 1.473 70.375 68.868 0.056 0.000 1.098 18 T HN 0.474 nan 8.240 nan 0.000 0.477 19 I N -0.355 120.336 120.570 0.201 0.000 2.577 19 I HA 0.912 5.080 4.170 -0.004 0.000 0.305 19 I C -0.030 176.218 176.117 0.218 0.000 0.986 19 I CA -0.928 60.495 61.300 0.206 0.000 1.189 19 I CB 1.328 39.560 38.000 0.387 0.000 1.355 19 I HN 0.920 nan 8.210 nan 0.000 0.476 20 C N 4.690 124.060 119.300 0.117 0.000 2.994 20 C HA 0.775 5.233 4.460 -0.004 0.000 0.305 20 C C -0.884 174.050 174.990 -0.093 0.000 1.251 20 C CA -0.893 58.110 59.018 -0.025 0.000 1.478 20 C CB 1.226 28.812 27.740 -0.257 0.000 1.922 20 C HN 0.966 nan 8.230 nan 0.000 0.472 21 L N 2.188 123.338 121.223 -0.122 0.000 2.272 21 L HA 0.590 4.927 4.340 -0.004 0.000 0.289 21 L C -0.053 176.729 176.870 -0.146 0.000 1.032 21 L CA 0.393 55.158 54.840 -0.124 0.000 0.810 21 L CB 0.962 42.976 42.059 -0.074 0.000 1.205 21 L HN 0.858 nan 8.230 nan 0.000 0.422 22 E N 2.669 122.788 120.200 -0.135 0.000 2.156 22 E HA 0.384 4.731 4.350 -0.004 0.000 0.279 22 E C -0.687 175.863 176.600 -0.084 0.000 0.965 22 E CA -0.350 55.979 56.400 -0.118 0.000 0.789 22 E CB 1.467 31.102 29.700 -0.109 0.000 1.098 22 E HN 0.544 nan 8.360 nan 0.000 0.397 23 T N 2.168 116.681 114.554 -0.069 0.000 3.296 23 T HA 0.347 4.694 4.350 -0.004 0.000 0.333 23 T C 0.608 175.287 174.700 -0.035 0.000 1.280 23 T CA 0.697 62.771 62.100 -0.044 0.000 1.558 23 T CB -0.066 68.783 68.868 -0.032 0.000 0.929 23 T HN 0.712 nan 8.240 nan 0.000 0.596 24 E N 1.076 121.256 120.200 -0.033 0.000 5.006 24 E HA -0.303 4.045 4.350 -0.004 0.000 0.179 24 E C 0.672 177.258 176.600 -0.023 0.000 1.383 24 E CA 2.396 58.781 56.400 -0.025 0.000 2.170 24 E CB -2.363 27.327 29.700 -0.017 0.000 1.924 24 E HN 1.947 nan 8.360 nan 0.000 0.307 25 S N -0.240 115.447 115.700 -0.022 0.000 2.406 25 S HA 0.661 5.129 4.470 -0.004 0.000 0.224 25 S C 0.807 175.391 174.600 -0.027 0.000 1.426 25 S CA 0.665 58.852 58.200 -0.020 0.000 1.179 25 S CB 0.350 63.542 63.200 -0.013 0.000 1.042 25 S HN 2.441 nan 8.310 nan 0.000 0.479 26 G N 2.211 110.987 108.800 -0.039 0.000 2.592 26 G HA2 0.004 3.961 3.960 -0.004 0.000 0.684 26 G HA3 0.004 3.961 3.960 -0.004 0.000 0.684 26 G C -1.225 173.617 174.900 -0.097 0.000 1.291 26 G CA -1.273 43.795 45.100 -0.053 0.000 0.891 26 G HN 0.741 nan 8.290 nan 0.000 0.544 27 R N 0.269 120.681 120.500 -0.146 0.000 2.468 27 R HA 0.614 4.952 4.340 -0.004 0.000 0.302 27 R C 0.266 176.380 176.300 -0.310 0.000 1.041 27 R CA -0.171 55.760 56.100 -0.283 0.000 0.899 27 R CB 1.351 31.365 30.300 -0.475 0.000 1.167 27 R HN 0.957 nan 8.270 nan 0.000 0.483 28 K N 3.251 123.535 120.400 -0.194 0.000 2.378 28 K HA 0.108 4.425 4.320 -0.004 0.000 0.288 28 K C -0.712 175.792 176.600 -0.161 0.000 1.057 28 K CA 0.307 56.530 56.287 -0.107 0.000 0.971 28 K CB -0.044 32.440 32.500 -0.026 0.000 0.975 28 K HN 0.357 nan 8.250 nan 0.000 0.475 29 Y N 0.872 121.189 120.300 0.030 0.000 2.299 29 Y HA 0.465 5.012 4.550 -0.005 0.000 0.326 29 Y C 0.340 176.270 175.900 0.051 0.000 1.164 29 Y CA -0.845 57.276 58.100 0.036 0.000 1.234 29 Y CB 1.183 39.661 38.460 0.031 0.000 1.219 29 Y HN 0.536 nan 8.280 nan 0.000 0.497 30 I N 5.062 125.779 120.570 0.245 0.000 2.411 30 I HA 0.386 4.553 4.170 -0.004 0.000 0.284 30 I C -2.638 173.584 176.117 0.174 0.000 1.012 30 I CA -2.381 59.026 61.300 0.178 0.000 1.119 30 I CB 1.172 39.260 38.000 0.148 0.000 1.261 30 I HN 0.352 nan 8.210 nan 0.000 0.448 31 P HA 0.023 nan 4.420 nan 0.000 0.268 31 P C 0.972 178.338 177.300 0.109 0.000 1.204 31 P CA -0.211 62.954 63.100 0.107 0.000 0.768 31 P CB 0.944 32.688 31.700 0.074 0.000 0.842 32 V N 0.628 120.611 119.914 0.115 0.000 3.125 32 V HA -0.034 4.084 4.120 -0.004 0.000 0.249 32 V C 1.612 177.738 176.094 0.053 0.000 1.113 32 V CA 0.761 63.116 62.300 0.092 0.000 1.106 32 V CB -1.277 30.609 31.823 0.106 0.000 0.768 32 V HN 0.227 nan 8.190 nan 0.000 0.468 33 E N 2.115 122.345 120.200 0.050 0.000 2.164 33 E HA -0.291 4.057 4.350 -0.004 0.000 0.206 33 E C 1.627 178.245 176.600 0.029 0.000 1.032 33 E CA 2.356 58.775 56.400 0.032 0.000 0.832 33 E CB -0.441 29.279 29.700 0.033 0.000 0.742 33 E HN 0.744 nan 8.360 nan 0.000 0.460 34 N N -0.544 118.179 118.700 0.039 0.000 2.328 34 N HA 0.101 4.839 4.740 -0.004 0.000 0.247 34 N C -1.631 173.908 175.510 0.049 0.000 1.165 34 N CA -0.073 53.002 53.050 0.041 0.000 0.873 34 N CB 0.852 39.365 38.487 0.043 0.000 1.125 34 N HN -0.156 nan 8.380 nan 0.000 0.513 35 V N 2.649 122.591 119.914 0.046 0.000 2.370 35 V HA 0.175 4.293 4.120 -0.004 0.000 0.279 35 V C 1.349 177.468 176.094 0.042 0.000 1.029 35 V CA -0.444 61.887 62.300 0.051 0.000 0.870 35 V CB 1.356 33.209 31.823 0.051 0.000 0.984 35 V HN 0.341 nan 8.190 nan 0.000 0.451 36 M N 1.710 121.346 119.600 0.061 0.000 2.476 36 M HA 0.322 4.800 4.480 -0.004 0.000 0.262 36 M C -0.018 176.310 176.300 0.047 0.000 1.111 36 M CA 0.643 55.983 55.300 0.066 0.000 1.127 36 M CB 0.243 32.904 32.600 0.102 0.000 1.376 36 M HN 0.675 nan 8.290 nan 0.000 0.465 37 D N 0.321 120.740 120.400 0.031 0.000 2.710 37 D HA 0.409 5.047 4.640 -0.004 0.000 0.276 37 D C -1.546 174.727 176.300 -0.045 0.000 1.267 37 D CA -0.586 53.393 54.000 -0.035 0.000 0.772 37 D CB 1.126 41.931 40.800 0.009 0.000 1.299 37 D HN 0.248 nan 8.370 nan 0.000 0.421 38 I N -0.324 120.170 120.570 -0.127 0.000 2.474 38 I HA 0.345 4.512 4.170 -0.004 0.000 0.294 38 I C -0.258 175.753 176.117 -0.176 0.000 1.005 38 I CA -0.763 60.462 61.300 -0.125 0.000 1.113 38 I CB 1.840 39.782 38.000 -0.097 0.000 1.289 38 I HN 0.082 nan 8.210 nan 0.000 0.436 39 K N 5.575 125.862 120.400 -0.187 0.000 2.449 39 K HA 0.493 4.810 4.320 -0.004 0.000 0.257 39 K C -1.204 175.290 176.600 -0.176 0.000 0.989 39 K CA -0.588 55.599 56.287 -0.167 0.000 0.916 39 K CB 2.095 34.407 32.500 -0.314 0.000 1.136 39 K HN 0.276 nan 8.250 nan 0.000 0.439 40 V N 4.993 124.756 119.914 -0.251 0.000 2.385 40 V HA 0.177 4.295 4.120 -0.004 0.000 0.269 40 V C 0.254 176.262 176.094 -0.143 0.000 1.043 40 V CA -0.060 62.144 62.300 -0.159 0.000 0.906 40 V CB 0.248 31.953 31.823 -0.196 0.000 0.995 40 V HN 0.731 nan 8.190 nan 0.000 0.467 41 F N 2.491 122.447 119.950 0.010 0.000 2.559 41 F HA 0.369 4.895 4.527 -0.002 0.000 0.286 41 F C 1.865 177.758 175.800 0.155 0.000 1.108 41 F CA 0.576 58.649 58.000 0.122 0.000 1.436 41 F CB 0.015 39.059 39.000 0.073 0.000 1.130 41 F HN 0.611 nan 8.300 nan 0.000 0.584 42 G N -0.150 108.818 108.800 0.280 0.000 2.535 42 G HA2 0.249 4.207 3.960 -0.004 0.000 0.282 42 G HA3 0.249 4.207 3.960 -0.004 0.000 0.282 42 G C -0.512 174.470 174.900 0.137 0.000 1.350 42 G CA -0.474 44.748 45.100 0.203 0.000 1.039 42 G HN -0.089 nan 8.290 nan 0.000 0.509 43 E N 0.259 120.516 120.200 0.094 0.000 2.130 43 E HA 0.318 4.665 4.350 -0.004 0.000 0.284 43 E C -0.002 176.615 176.600 0.029 0.000 1.018 43 E CA -0.228 56.205 56.400 0.055 0.000 0.817 43 E CB 1.459 31.180 29.700 0.036 0.000 1.078 43 E HN 0.369 nan 8.360 nan 0.000 0.396 44 V N 0.017 119.943 119.914 0.021 0.000 2.715 44 V HA 0.526 4.643 4.120 -0.004 0.000 0.310 44 V C -0.152 175.911 176.094 -0.051 0.000 1.054 44 V CA -1.100 61.190 62.300 -0.016 0.000 0.928 44 V CB 2.309 34.133 31.823 0.002 0.000 1.007 44 V HN 0.275 nan 8.190 nan 0.000 0.437 45 D N 3.218 123.567 120.400 -0.086 0.000 2.193 45 D HA 0.826 5.464 4.640 -0.004 0.000 0.249 45 D C -0.332 175.872 176.300 -0.160 0.000 1.034 45 D CA 0.089 54.027 54.000 -0.105 0.000 0.902 45 D CB 2.011 42.755 40.800 -0.094 0.000 1.182 45 D HN 0.826 nan 8.370 nan 0.000 0.436 46 L N -0.623 120.511 121.223 -0.149 0.000 2.765 46 L HA 0.663 5.000 4.340 -0.004 0.000 0.263 46 L C -1.102 175.715 176.870 -0.089 0.000 1.068 46 L CA -1.094 53.635 54.840 -0.185 0.000 0.903 46 L CB 1.384 43.306 42.059 -0.230 0.000 1.512 46 L HN 0.297 nan 8.230 nan 0.000 0.404 47 N N -1.399 117.282 118.700 -0.031 0.000 2.697 47 N HA 0.381 5.119 4.740 -0.004 0.000 0.272 47 N C 0.015 175.544 175.510 0.032 0.000 1.381 47 N CA -0.709 52.338 53.050 -0.004 0.000 0.797 47 N CB 1.355 39.838 38.487 -0.006 0.000 1.523 47 N HN 0.820 nan 8.380 nan 0.000 0.518 48 K N -0.098 120.307 120.400 0.008 0.000 2.152 48 K HA -0.053 4.265 4.320 -0.004 0.000 0.206 48 K C 1.682 178.302 176.600 0.033 0.000 1.048 48 K CA 1.161 57.451 56.287 0.004 0.000 0.933 48 K CB 0.016 32.522 32.500 0.010 0.000 0.721 48 K HN 0.500 nan 8.250 nan 0.000 0.447 49 R N -0.534 120.001 120.500 0.059 0.000 2.081 49 R HA -0.153 4.184 4.340 -0.004 0.000 0.235 49 R C 2.197 178.570 176.300 0.121 0.000 1.131 49 R CA 1.717 57.863 56.100 0.077 0.000 0.960 49 R CB -0.301 30.037 30.300 0.063 0.000 0.856 49 R HN 0.263 nan 8.270 nan 0.000 0.436 50 F N 1.077 121.019 119.950 -0.014 0.000 2.186 50 F HA -0.126 4.399 4.527 -0.005 0.000 0.299 50 F C 1.734 177.545 175.800 0.018 0.000 1.090 50 F CA 1.235 59.242 58.000 0.010 0.000 1.307 50 F CB -0.094 38.883 39.000 -0.037 0.000 1.019 50 F HN -0.055 nan 8.300 nan 0.000 0.489 51 L N 0.054 121.219 121.223 -0.096 0.000 2.046 51 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 51 L C 2.404 179.202 176.870 -0.119 0.000 1.077 51 L CA 1.626 56.240 54.840 -0.377 0.000 0.747 51 L CB -0.887 40.811 42.059 -0.602 0.000 0.896 51 L HN 0.167 nan 8.230 nan 0.000 0.432 52 E N -0.252 119.946 120.200 -0.003 0.000 2.097 52 E HA -0.286 4.062 4.350 -0.004 0.000 0.196 52 E C 2.009 178.645 176.600 0.060 0.000 1.000 52 E CA 1.694 58.132 56.400 0.063 0.000 0.804 52 E CB -0.173 29.570 29.700 0.073 0.000 0.740 52 E HN 0.387 nan 8.360 nan 0.000 0.454 53 F N 1.182 121.056 119.950 -0.127 0.000 2.113 53 F HA -0.122 4.402 4.527 -0.004 0.000 0.297 53 F C 1.959 177.655 175.800 -0.173 0.000 1.103 53 F CA 1.086 59.000 58.000 -0.145 0.000 1.248 53 F CB -0.137 38.759 39.000 -0.173 0.000 0.999 53 F HN -0.089 nan 8.300 nan 0.000 0.475 54 L N -0.607 120.444 121.223 -0.287 0.000 2.079 54 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 54 L C 2.738 179.543 176.870 -0.108 0.000 1.081 54 L CA 1.663 56.339 54.840 -0.274 0.000 0.752 54 L CB -0.962 40.957 42.059 -0.234 0.000 0.896 54 L HN 0.282 nan 8.230 nan 0.000 0.433 55 S N -0.583 115.130 115.700 0.022 0.000 2.368 55 S HA -0.211 4.256 4.470 -0.004 0.000 0.224 55 S C 1.901 176.479 174.600 -0.037 0.000 1.029 55 S CA 1.182 59.421 58.200 0.065 0.000 0.988 55 S CB -0.014 63.278 63.200 0.153 0.000 0.838 55 S HN 0.440 nan 8.310 nan 0.000 0.462 56 Q N -0.005 119.735 119.800 -0.099 0.000 2.170 56 Q HA 0.008 4.345 4.340 -0.004 0.000 0.203 56 Q C 1.692 177.576 176.000 -0.193 0.000 0.976 56 Q CA 1.013 56.737 55.803 -0.131 0.000 0.858 56 Q CB 0.044 28.696 28.738 -0.144 0.000 0.907 56 Q HN 0.321 nan 8.270 nan 0.000 0.433 57 K N 0.083 120.303 120.400 -0.300 0.000 2.404 57 K HA 0.106 4.424 4.320 -0.004 0.000 0.194 57 K C -0.017 176.499 176.600 -0.139 0.000 1.023 57 K CA 0.133 56.252 56.287 -0.279 0.000 1.094 57 K CB 0.502 32.727 32.500 -0.457 0.000 0.841 57 K HN 0.145 nan 8.250 nan 0.000 0.523 58 R N 0.362 120.811 120.500 -0.085 0.000 3.651 58 R HA -0.150 4.187 4.340 -0.004 0.000 0.292 58 R C -0.510 175.806 176.300 0.028 0.000 1.161 58 R CA 0.463 56.564 56.100 0.000 0.000 0.787 58 R CB -2.277 28.022 30.300 -0.002 0.000 1.249 58 R HN 0.154 nan 8.270 nan 0.000 0.476 59 I N 1.394 121.944 120.570 -0.033 0.000 2.355 59 I HA 0.313 4.480 4.170 -0.004 0.000 0.288 59 I C -2.020 174.041 176.117 -0.094 0.000 0.999 59 I CA -2.504 58.762 61.300 -0.056 0.000 1.163 59 I CB 1.562 39.511 38.000 -0.086 0.000 1.316 59 I HN -0.193 nan 8.210 nan 0.000 0.454 60 P HA 0.346 nan 4.420 nan 0.000 0.276 60 P C -0.840 176.186 177.300 -0.457 0.000 1.252 60 P CA -0.442 62.420 63.100 -0.396 0.000 0.802 60 P CB 1.368 32.626 31.700 -0.736 0.000 1.035 61 I N 1.286 121.587 120.570 -0.450 0.000 2.447 61 I HA 0.335 4.502 4.170 -0.004 0.000 0.287 61 I C -0.735 174.907 176.117 -0.792 0.000 1.023 61 I CA -0.769 60.206 61.300 -0.541 0.000 1.083 61 I CB 0.877 38.682 38.000 -0.325 0.000 1.245 61 I HN 0.294 nan 8.210 nan 0.000 0.434 62 H N 7.245 125.964 119.070 -0.586 0.000 2.467 62 H HA 0.367 4.920 4.556 -0.006 0.000 0.326 62 H C -1.312 173.500 175.328 -0.859 0.000 1.094 62 H CA -0.234 55.467 56.048 -0.579 0.000 1.253 62 H CB 1.303 30.855 29.762 -0.350 0.000 1.439 62 H HN 0.400 nan 8.280 nan 0.000 0.479 63 F N 2.837 122.497 119.950 -0.482 0.000 2.436 63 F HA 0.347 4.870 4.527 -0.007 0.000 0.340 63 F C -0.220 175.044 175.800 -0.893 0.000 1.113 63 F CA -0.578 57.105 58.000 -0.528 0.000 1.022 63 F CB 0.845 39.623 39.000 -0.370 0.000 1.128 63 F HN 0.316 nan 8.300 nan 0.000 0.466 64 F N 1.613 121.421 119.950 -0.236 0.000 2.561 64 F HA 0.438 4.965 4.527 -0.001 0.000 0.321 64 F C 0.217 175.965 175.800 -0.088 0.000 1.065 64 F CA -1.151 56.703 58.000 -0.244 0.000 0.934 64 F CB 1.278 39.932 39.000 -0.577 0.000 1.215 64 F HN 0.466 nan 8.300 nan 0.000 0.471 65 N N 0.426 119.246 118.700 0.201 0.000 2.514 65 N HA 0.433 5.170 4.740 -0.004 0.000 0.299 65 N C 1.229 176.892 175.510 0.254 0.000 1.292 65 N CA -0.047 53.110 53.050 0.177 0.000 0.963 65 N CB -0.144 38.427 38.487 0.140 0.000 1.124 65 N HN 0.605 nan 8.380 nan 0.000 0.580 66 R N -0.163 120.459 120.500 0.203 0.000 2.096 66 R HA -0.135 4.203 4.340 -0.004 0.000 0.240 66 R C 1.957 178.393 176.300 0.227 0.000 1.139 66 R CA 2.382 58.603 56.100 0.201 0.000 0.952 66 R CB -2.030 28.354 30.300 0.139 0.000 0.854 66 R HN 0.866 nan 8.270 nan 0.000 0.436 67 E N -1.019 119.312 120.200 0.219 0.000 2.516 67 E HA 0.214 4.562 4.350 -0.004 0.000 0.199 67 E C 1.127 177.902 176.600 0.291 0.000 1.069 67 E CA 0.622 57.152 56.400 0.216 0.000 0.876 67 E CB 0.220 30.023 29.700 0.172 0.000 0.843 67 E HN 0.783 nan 8.360 nan 0.000 0.530 68 G N 0.593 109.636 108.800 0.405 0.000 2.137 68 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.237 68 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.237 68 G C -0.440 174.790 174.900 0.551 0.000 1.002 68 G CA -0.102 45.315 45.100 0.529 0.000 0.702 68 G HN 0.274 nan 8.290 nan 0.000 0.515 69 Y N 0.421 120.916 120.300 0.325 0.000 2.304 69 Y HA 0.560 5.108 4.550 -0.002 0.000 0.328 69 Y C 0.404 176.501 175.900 0.328 0.000 1.123 69 Y CA -2.679 55.609 58.100 0.314 0.000 1.218 69 Y CB 0.450 39.022 38.460 0.186 0.000 1.207 69 Y HN 0.271 nan 8.280 nan 0.000 0.495 70 Y N 6.455 126.688 120.300 -0.111 0.000 2.605 70 Y HA 0.242 4.788 4.550 -0.007 0.000 0.336 70 Y C 0.883 176.333 175.900 -0.750 0.000 1.111 70 Y CA -0.007 57.747 58.100 -0.577 0.000 1.422 70 Y CB 0.506 38.550 38.460 -0.693 0.000 1.193 70 Y HN 0.471 nan 8.280 nan 0.000 0.526 71 V N 3.439 122.789 119.914 -0.940 0.000 3.125 71 V HA 0.655 4.772 4.120 -0.004 0.000 0.249 71 V C 0.763 176.297 176.094 -0.934 0.000 1.113 71 V CA 0.972 62.810 62.300 -0.771 0.000 1.106 71 V CB -0.428 31.145 31.823 -0.415 0.000 0.768 71 V HN 1.125 nan 8.190 nan 0.000 0.468 72 G N -0.982 107.062 108.800 -1.260 0.000 2.336 72 G HA2 0.422 4.379 3.960 -0.004 0.000 0.300 72 G HA3 0.422 4.379 3.960 -0.004 0.000 0.300 72 G C -1.041 173.657 174.900 -0.336 0.000 1.375 72 G CA -0.037 44.515 45.100 -0.913 0.000 0.885 72 G HN 0.263 nan 8.290 nan 0.000 0.599 73 T N 0.305 114.809 114.554 -0.083 0.000 2.863 73 T HA 0.546 4.893 4.350 -0.004 0.000 0.285 73 T C -1.037 173.595 174.700 -0.112 0.000 1.009 73 T CA -0.280 61.742 62.100 -0.129 0.000 0.989 73 T CB 1.690 70.288 68.868 -0.451 0.000 1.004 73 T HN 0.736 nan 8.240 nan 0.000 0.455 74 F N 3.972 123.812 119.950 -0.184 0.000 2.404 74 F HA 0.462 4.989 4.527 0.000 0.000 0.359 74 F C -1.169 174.441 175.800 -0.315 0.000 1.134 74 F CA -1.017 56.913 58.000 -0.117 0.000 1.160 74 F CB -0.058 38.966 39.000 0.039 0.000 1.186 74 F HN 0.488 nan 8.300 nan 0.000 0.526 75 Y N 7.205 127.076 120.300 -0.716 0.000 2.341 75 Y HA 0.401 4.951 4.550 0.001 0.000 0.340 75 Y C -1.871 173.544 175.900 -0.808 0.000 0.997 75 Y CA -2.444 55.239 58.100 -0.696 0.000 1.149 75 Y CB 0.363 38.573 38.460 -0.416 0.000 1.171 75 Y HN 0.539 nan 8.280 nan 0.000 0.494 76 P HA 0.113 nan 4.420 nan 0.000 0.273 76 P C 0.886 178.205 177.300 0.030 0.000 1.250 76 P CA -0.464 62.519 63.100 -0.194 0.000 0.793 76 P CB 0.892 32.594 31.700 0.003 0.000 1.011 77 R N 0.321 120.822 120.500 0.002 0.000 2.115 77 R HA -0.139 4.198 4.340 -0.004 0.000 0.239 77 R C 0.577 176.862 176.300 -0.025 0.000 1.133 77 R CA 1.643 57.742 56.100 -0.001 0.000 0.935 77 R CB 0.047 30.342 30.300 -0.009 0.000 0.853 77 R HN 0.554 nan 8.270 nan 0.000 0.433 78 E N -1.201 118.978 120.200 -0.036 0.000 2.256 78 E HA 0.246 4.593 4.350 -0.004 0.000 0.267 78 E C -1.689 174.888 176.600 -0.039 0.000 0.892 78 E CA -0.800 55.511 56.400 -0.148 0.000 0.775 78 E CB 1.687 31.308 29.700 -0.132 0.000 1.207 78 E HN 0.158 nan 8.360 nan 0.000 0.420 79 Y N -0.166 120.119 120.300 -0.026 0.000 2.588 79 Y HA 0.451 4.995 4.550 -0.011 0.000 0.343 79 Y C -0.628 175.266 175.900 -0.009 0.000 1.065 79 Y CA -1.337 56.751 58.100 -0.021 0.000 1.038 79 Y CB 0.371 38.831 38.460 -0.000 0.000 1.297 79 Y HN 0.297 nan 8.280 nan 0.000 0.467 80 L N 2.963 124.291 121.223 0.176 0.000 2.559 80 L HA -0.050 4.287 4.340 -0.004 0.000 0.282 80 L C 0.907 177.880 176.870 0.172 0.000 1.232 80 L CA 0.247 55.156 54.840 0.114 0.000 0.885 80 L CB 0.050 42.162 42.059 0.088 0.000 1.131 80 L HN 0.735 nan 8.230 nan 0.000 0.498 81 N N 1.863 120.612 118.700 0.081 0.000 2.034 81 N HA -0.156 4.581 4.740 -0.004 0.000 0.293 81 N C 1.004 176.587 175.510 0.122 0.000 1.336 81 N CA 0.740 53.839 53.050 0.082 0.000 0.819 81 N CB 0.696 39.203 38.487 0.033 0.000 1.071 81 N HN 0.752 nan 8.380 nan 0.000 0.495 82 S N 2.566 118.376 115.700 0.182 0.000 2.528 82 S HA 0.101 4.569 4.470 -0.004 0.000 0.219 82 S C 1.424 175.988 174.600 -0.061 0.000 0.985 82 S CA 0.585 58.882 58.200 0.162 0.000 0.914 82 S CB -0.052 63.312 63.200 0.274 0.000 0.776 82 S HN 0.892 nan 8.310 nan 0.000 0.526 83 G N 1.018 109.775 108.800 -0.071 0.000 2.166 83 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.260 83 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.260 83 G C -0.120 174.741 174.900 -0.065 0.000 0.986 83 G CA 0.154 45.125 45.100 -0.215 0.000 0.683 83 G HN 0.602 nan 8.290 nan 0.000 0.527 84 F N 1.076 120.991 119.950 -0.059 0.000 2.549 84 F HA 0.238 4.761 4.527 -0.006 0.000 0.400 84 F C 1.415 177.248 175.800 0.055 0.000 1.011 84 F CA -0.349 57.689 58.000 0.063 0.000 1.148 84 F CB 0.178 39.238 39.000 0.099 0.000 0.993 84 F HN 0.072 nan 8.300 nan 0.000 0.540 85 L N 7.918 129.142 121.223 0.001 0.000 2.627 85 L HA -0.022 4.315 4.340 -0.004 0.000 0.232 85 L C 2.013 178.692 176.870 -0.318 0.000 1.150 85 L CA -0.258 54.510 54.840 -0.120 0.000 0.917 85 L CB -0.618 41.450 42.059 0.014 0.000 1.104 85 L HN 0.627 nan 8.230 nan 0.000 0.445 86 I N 0.582 120.658 120.570 -0.823 0.000 2.145 86 I HA -0.330 3.837 4.170 -0.004 0.000 0.244 86 I C 2.115 178.065 176.117 -0.277 0.000 1.075 86 I CA 1.946 62.843 61.300 -0.672 0.000 1.332 86 I CB -0.069 37.327 38.000 -1.007 0.000 1.033 86 I HN 0.227 nan 8.210 nan 0.000 0.410 87 L N -0.134 120.963 121.223 -0.211 0.000 2.056 87 L HA -0.166 4.171 4.340 -0.004 0.000 0.207 87 L C 2.516 179.383 176.870 -0.004 0.000 1.078 87 L CA 1.118 55.912 54.840 -0.077 0.000 0.749 87 L CB -0.854 41.174 42.059 -0.051 0.000 0.901 87 L HN 0.149 nan 8.230 nan 0.000 0.433 88 K N 0.090 120.492 120.400 0.002 0.000 2.148 88 K HA -0.155 4.162 4.320 -0.004 0.000 0.204 88 K C 2.045 178.761 176.600 0.192 0.000 1.050 88 K CA 1.091 57.440 56.287 0.103 0.000 0.942 88 K CB -0.143 32.385 32.500 0.046 0.000 0.724 88 K HN 0.457 nan 8.250 nan 0.000 0.446 89 Q N 0.242 120.108 119.800 0.111 0.000 2.050 89 Q HA -0.104 4.233 4.340 -0.004 0.000 0.202 89 Q C 2.179 178.355 176.000 0.293 0.000 0.980 89 Q CA 1.529 57.474 55.803 0.237 0.000 0.840 89 Q CB -0.168 28.647 28.738 0.129 0.000 0.898 89 Q HN 0.326 nan 8.270 nan 0.000 0.424 90 A N 1.137 124.040 122.820 0.139 0.000 1.902 90 A HA -0.258 4.059 4.320 -0.004 0.000 0.217 90 A C 1.933 179.638 177.584 0.202 0.000 1.181 90 A CA 1.622 53.737 52.037 0.131 0.000 0.623 90 A CB -0.611 18.411 19.000 0.037 0.000 0.818 90 A HN 0.454 nan 8.150 nan 0.000 0.443 91 E N -0.748 119.551 120.200 0.165 0.000 2.038 91 E HA -0.292 4.055 4.350 -0.004 0.000 0.195 91 E C 1.695 178.375 176.600 0.133 0.000 1.000 91 E CA 1.705 58.175 56.400 0.116 0.000 0.803 91 E CB -0.250 29.494 29.700 0.073 0.000 0.750 91 E HN 0.778 nan 8.360 nan 0.000 0.448 92 H N -1.825 117.338 119.070 0.155 0.000 2.546 92 H HA -0.035 4.518 4.556 -0.005 0.000 0.277 92 H C 1.148 176.654 175.328 0.296 0.000 1.004 92 H CA 1.263 57.400 56.048 0.148 0.000 1.231 92 H CB 0.010 29.802 29.762 0.051 0.000 1.382 92 H HN 0.308 nan 8.280 nan 0.000 0.580 93 Y N 0.530 121.060 120.300 0.383 0.000 2.301 93 Y HA -0.006 4.542 4.550 -0.003 0.000 0.295 93 Y C 2.005 177.993 175.900 0.147 0.000 1.126 93 Y CA 0.889 59.181 58.100 0.320 0.000 1.154 93 Y CB 0.070 38.629 38.460 0.165 0.000 1.075 93 Y HN 0.203 nan 8.280 nan 0.000 0.534 94 I N -1.076 119.628 120.570 0.222 0.000 3.291 94 I HA -0.013 4.155 4.170 -0.004 0.000 0.279 94 I C 0.440 176.560 176.117 0.005 0.000 1.294 94 I CA 0.673 62.032 61.300 0.100 0.000 1.428 94 I CB -0.352 37.729 38.000 0.134 0.000 1.070 94 I HN 0.113 nan 8.210 nan 0.000 0.478 95 N N 2.124 120.820 118.700 -0.006 0.000 2.462 95 N HA 0.150 4.888 4.740 -0.004 0.000 0.242 95 N C 1.234 176.713 175.510 -0.053 0.000 1.010 95 N CA 0.755 53.782 53.050 -0.038 0.000 0.939 95 N CB 1.563 40.013 38.487 -0.062 0.000 1.127 95 N HN 0.474 nan 8.380 nan 0.000 0.509 96 Q N 3.045 122.809 119.800 -0.061 0.000 2.197 96 Q HA -0.204 4.134 4.340 -0.004 0.000 0.207 96 Q C 1.561 177.536 176.000 -0.041 0.000 0.984 96 Q CA 1.917 57.679 55.803 -0.068 0.000 0.869 96 Q CB -0.654 28.050 28.738 -0.056 0.000 0.906 96 Q HN 0.844 nan 8.270 nan 0.000 0.426 97 E N -0.075 120.106 120.200 -0.031 0.000 2.031 97 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 97 E C 2.330 178.933 176.600 0.005 0.000 0.994 97 E CA 1.392 57.783 56.400 -0.015 0.000 0.800 97 E CB -0.073 29.615 29.700 -0.019 0.000 0.752 97 E HN 0.638 nan 8.360 nan 0.000 0.447 98 K N 0.460 120.858 120.400 -0.004 0.000 2.057 98 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 98 K C 2.266 178.920 176.600 0.090 0.000 1.049 98 K CA 0.932 57.246 56.287 0.045 0.000 0.931 98 K CB -0.099 32.349 32.500 -0.087 0.000 0.714 98 K HN -0.036 nan 8.250 nan 0.000 0.440 99 R N 0.375 120.905 120.500 0.051 0.000 2.096 99 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 99 R C 2.252 178.573 176.300 0.035 0.000 1.127 99 R CA 1.223 57.365 56.100 0.069 0.000 0.968 99 R CB 0.012 30.293 30.300 -0.032 0.000 0.861 99 R HN 0.117 nan 8.270 nan 0.000 0.440 100 M N 0.271 119.875 119.600 0.006 0.000 2.099 100 M HA -0.156 4.322 4.480 -0.004 0.000 0.262 100 M C 2.116 178.410 176.300 -0.010 0.000 1.067 100 M CA 1.190 56.485 55.300 -0.008 0.000 1.124 100 M CB -0.786 31.805 32.600 -0.014 0.000 1.353 100 M HN 0.195 nan 8.290 nan 0.000 0.410 101 L N 0.619 121.859 121.223 0.027 0.000 1.978 101 L HA -0.257 4.081 4.340 -0.004 0.000 0.218 101 L C 2.333 179.185 176.870 -0.029 0.000 1.075 101 L CA 1.988 56.859 54.840 0.052 0.000 0.767 101 L CB -1.082 41.085 42.059 0.180 0.000 0.890 101 L HN 0.262 nan 8.230 nan 0.000 0.434 102 I N -1.387 119.166 120.570 -0.030 0.000 2.179 102 I HA -0.306 3.861 4.170 -0.004 0.000 0.242 102 I C 2.506 178.531 176.117 -0.154 0.000 1.088 102 I CA 1.251 62.463 61.300 -0.147 0.000 1.357 102 I CB -0.537 37.308 38.000 -0.258 0.000 1.051 102 I HN 0.283 nan 8.210 nan 0.000 0.409 103 A N 0.484 123.271 122.820 -0.056 0.000 1.898 103 A HA -0.221 4.096 4.320 -0.004 0.000 0.216 103 A C 2.434 179.931 177.584 -0.145 0.000 1.181 103 A CA 1.485 53.492 52.037 -0.050 0.000 0.620 103 A CB -0.630 18.368 19.000 -0.003 0.000 0.819 103 A HN 0.297 nan 8.150 nan 0.000 0.442 104 R N -0.597 119.815 120.500 -0.146 0.000 2.127 104 R HA -0.206 4.132 4.340 -0.004 0.000 0.238 104 R C 2.119 178.263 176.300 -0.261 0.000 1.134 104 R CA 1.769 57.761 56.100 -0.180 0.000 0.975 104 R CB -0.143 30.084 30.300 -0.121 0.000 0.865 104 R HN 0.596 nan 8.270 nan 0.000 0.447 105 E N 0.562 120.551 120.200 -0.350 0.000 2.047 105 E HA -0.156 4.191 4.350 -0.004 0.000 0.191 105 E C 1.748 178.103 176.600 -0.407 0.000 0.987 105 E CA 1.285 57.375 56.400 -0.517 0.000 0.799 105 E CB -0.089 28.980 29.700 -1.052 0.000 0.752 105 E HN 0.198 nan 8.360 nan 0.000 0.449 106 I N 0.301 120.678 120.570 -0.323 0.000 2.179 106 I HA -0.216 3.951 4.170 -0.004 0.000 0.242 106 I C 2.382 178.326 176.117 -0.288 0.000 1.088 106 I CA 0.877 62.033 61.300 -0.239 0.000 1.357 106 I CB -1.288 36.634 38.000 -0.130 0.000 1.051 106 I HN 0.076 nan 8.210 nan 0.000 0.409 107 V N 0.110 119.814 119.914 -0.350 0.000 2.343 107 V HA -0.249 3.869 4.120 -0.004 0.000 0.247 107 V C 2.752 178.445 176.094 -0.668 0.000 1.051 107 V CA 1.948 63.901 62.300 -0.577 0.000 1.036 107 V CB -0.676 30.778 31.823 -0.615 0.000 0.654 107 V HN 0.398 nan 8.190 nan 0.000 0.451 108 S N -0.609 114.832 115.700 -0.431 0.000 2.365 108 S HA -0.221 4.246 4.470 -0.004 0.000 0.225 108 S C 2.224 176.711 174.600 -0.189 0.000 1.039 108 S CA 1.522 59.554 58.200 -0.279 0.000 1.033 108 S CB -0.196 62.880 63.200 -0.206 0.000 0.887 108 S HN 0.454 nan 8.310 nan 0.000 0.447 109 R N 0.730 121.101 120.500 -0.215 0.000 2.073 109 R HA 0.101 4.438 4.340 -0.004 0.000 0.229 109 R C 2.637 178.848 176.300 -0.147 0.000 1.120 109 R CA 1.255 57.255 56.100 -0.166 0.000 0.967 109 R CB -1.294 28.886 30.300 -0.201 0.000 0.862 109 R HN 0.380 nan 8.270 nan 0.000 0.436 110 S N 1.087 116.674 115.700 -0.187 0.000 2.387 110 S HA -0.130 4.337 4.470 -0.004 0.000 0.230 110 S C 1.724 176.348 174.600 0.040 0.000 1.035 110 S CA 1.256 59.378 58.200 -0.130 0.000 1.014 110 S CB -0.275 62.840 63.200 -0.141 0.000 0.836 110 S HN 0.144 nan 8.310 nan 0.000 0.466 111 F N 1.550 121.412 119.950 -0.147 0.000 2.113 111 F HA -0.003 4.521 4.527 -0.004 0.000 0.297 111 F C 2.682 178.433 175.800 -0.082 0.000 1.103 111 F CA 0.787 58.719 58.000 -0.113 0.000 1.248 111 F CB -1.384 37.576 39.000 -0.066 0.000 0.999 111 F HN 0.154 nan 8.300 nan 0.000 0.475 112 Q N 0.867 120.738 119.800 0.119 0.000 2.124 112 Q HA -0.149 4.188 4.340 -0.004 0.000 0.202 112 Q C 1.797 177.823 176.000 0.043 0.000 0.977 112 Q CA 1.444 57.284 55.803 0.061 0.000 0.850 112 Q CB -0.593 28.160 28.738 0.025 0.000 0.901 112 Q HN 0.222 nan 8.270 nan 0.000 0.429 113 N N -0.772 117.932 118.700 0.006 0.000 2.120 113 N HA -0.091 4.646 4.740 -0.004 0.000 0.188 113 N C 1.594 177.123 175.510 0.032 0.000 1.024 113 N CA 1.336 54.389 53.050 0.004 0.000 0.852 113 N CB -0.219 38.216 38.487 -0.086 0.000 1.003 113 N HN 0.304 nan 8.380 nan 0.000 0.424 114 M N -0.249 119.315 119.600 -0.060 0.000 2.080 114 M HA -0.135 4.342 4.480 -0.004 0.000 0.260 114 M C 1.938 178.341 176.300 0.172 0.000 1.068 114 M CA 1.144 56.375 55.300 -0.116 0.000 1.109 114 M CB -0.181 32.211 32.600 -0.348 0.000 1.342 114 M HN -0.054 nan 8.290 nan 0.000 0.405 115 V N 0.390 120.369 119.914 0.109 0.000 2.295 115 V HA -0.289 3.828 4.120 -0.004 0.000 0.246 115 V C 1.702 177.882 176.094 0.143 0.000 1.049 115 V CA 1.974 64.346 62.300 0.121 0.000 1.024 115 V CB -0.716 31.150 31.823 0.072 0.000 0.648 115 V HN 0.412 nan 8.190 nan 0.000 0.447 116 D N -0.560 119.921 120.400 0.134 0.000 2.123 116 D HA -0.206 4.432 4.640 -0.004 0.000 0.196 116 D C 1.846 178.249 176.300 0.171 0.000 0.992 116 D CA 1.402 55.479 54.000 0.129 0.000 0.833 116 D CB -0.347 40.526 40.800 0.122 0.000 0.954 116 D HN 0.473 nan 8.370 nan 0.000 0.455 117 F N 0.986 121.005 119.950 0.116 0.000 2.134 117 F HA -0.097 4.428 4.527 -0.004 0.000 0.299 117 F C 2.079 177.958 175.800 0.132 0.000 1.097 117 F CA 1.056 59.145 58.000 0.147 0.000 1.264 117 F CB -0.124 39.009 39.000 0.222 0.000 1.001 117 F HN -0.105 nan 8.300 nan 0.000 0.479 118 L N 0.079 121.484 121.223 0.303 0.000 2.046 118 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 118 L C 2.381 179.262 176.870 0.019 0.000 1.077 118 L CA 1.536 56.461 54.840 0.141 0.000 0.747 118 L CB -0.730 41.432 42.059 0.172 0.000 0.896 118 L HN 0.066 nan 8.230 nan 0.000 0.432 119 K N 0.233 120.654 120.400 0.034 0.000 2.103 119 K HA -0.130 4.187 4.320 -0.004 0.000 0.204 119 K C 2.086 178.669 176.600 -0.027 0.000 1.052 119 K CA 0.952 57.244 56.287 0.009 0.000 0.945 119 K CB -0.019 32.498 32.500 0.027 0.000 0.722 119 K HN 0.195 nan 8.250 nan 0.000 0.443 120 K N 0.589 120.955 120.400 -0.057 0.000 2.280 120 K HA -0.096 4.222 4.320 -0.004 0.000 0.202 120 K C 1.383 177.902 176.600 -0.136 0.000 1.047 120 K CA 1.002 57.233 56.287 -0.093 0.000 0.942 120 K CB 0.103 32.531 32.500 -0.120 0.000 0.739 120 K HN 0.053 nan 8.250 nan 0.000 0.457 121 R N 0.540 120.940 120.500 -0.167 0.000 2.507 121 R HA 0.098 4.435 4.340 -0.004 0.000 0.298 121 R C -0.604 175.654 176.300 -0.070 0.000 0.999 121 R CA -0.083 55.929 56.100 -0.146 0.000 1.082 121 R CB 0.607 30.771 30.300 -0.226 0.000 1.246 121 R HN -0.044 nan 8.270 nan 0.000 0.553 122 K N -0.083 120.289 120.400 -0.046 0.000 3.150 122 K HA -0.133 4.185 4.320 -0.004 0.000 0.267 122 K C -0.809 175.785 176.600 -0.009 0.000 1.028 122 K CA 0.458 56.732 56.287 -0.022 0.000 0.753 122 K CB -2.220 30.268 32.500 -0.020 0.000 1.288 122 K HN 0.047 nan 8.250 nan 0.000 0.473 123 V N 0.655 120.567 119.914 -0.003 0.000 2.735 123 V HA 0.322 4.439 4.120 -0.004 0.000 0.310 123 V C 0.801 176.908 176.094 0.023 0.000 1.061 123 V CA -1.018 61.289 62.300 0.012 0.000 0.913 123 V CB 2.069 33.903 31.823 0.018 0.000 1.005 123 V HN 0.264 nan 8.190 nan 0.000 0.428 124 R N 2.275 122.789 120.500 0.024 0.000 2.538 124 R HA 0.305 4.642 4.340 -0.004 0.000 0.282 124 R C 0.637 176.961 176.300 0.040 0.000 1.009 124 R CA 0.535 56.652 56.100 0.028 0.000 1.063 124 R CB 0.445 30.760 30.300 0.025 0.000 0.945 124 R HN 0.883 nan 8.270 nan 0.000 0.414 125 A N 2.764 125.609 122.820 0.043 0.000 2.469 125 A HA -0.022 4.295 4.320 -0.004 0.000 0.245 125 A C 1.248 178.856 177.584 0.041 0.000 1.221 125 A CA -0.182 51.888 52.037 0.054 0.000 0.946 125 A CB 0.209 19.248 19.000 0.064 0.000 1.049 125 A HN 0.858 nan 8.150 nan 0.000 0.529 126 D N 1.171 121.590 120.400 0.032 0.000 2.144 126 D HA -0.183 4.455 4.640 -0.004 0.000 0.200 126 D C 1.708 178.022 176.300 0.024 0.000 0.978 126 D CA 1.588 55.602 54.000 0.023 0.000 0.833 126 D CB -0.866 39.944 40.800 0.016 0.000 0.961 126 D HN 0.395 nan 8.370 nan 0.000 0.470 127 S N 1.032 116.754 115.700 0.036 0.000 2.441 127 S HA -0.174 4.293 4.470 -0.004 0.000 0.242 127 S C 2.175 176.835 174.600 0.100 0.000 1.018 127 S CA 0.769 59.003 58.200 0.056 0.000 0.988 127 S CB -0.821 62.423 63.200 0.074 0.000 0.778 127 S HN 0.339 nan 8.310 nan 0.000 0.498 128 L N 1.052 122.321 121.223 0.078 0.000 2.509 128 L HA 0.045 4.382 4.340 -0.004 0.000 0.222 128 L C 2.336 179.229 176.870 0.038 0.000 1.123 128 L CA 0.731 55.620 54.840 0.081 0.000 0.856 128 L CB -0.862 41.160 42.059 -0.061 0.000 0.985 128 L HN 0.331 nan 8.230 nan 0.000 0.456 129 T N -0.640 113.920 114.554 0.011 0.000 2.821 129 T HA -0.207 4.140 4.350 -0.004 0.000 0.267 129 T C 1.999 176.680 174.700 -0.031 0.000 1.046 129 T CA 1.081 63.179 62.100 -0.003 0.000 1.139 129 T CB -0.159 68.707 68.868 -0.003 0.000 0.871 129 T HN 0.287 nan 8.240 nan 0.000 0.454 130 R N -0.053 120.379 120.500 -0.113 0.000 2.091 130 R HA -0.151 4.186 4.340 -0.004 0.000 0.238 130 R C 2.059 178.249 176.300 -0.184 0.000 1.136 130 R CA 1.606 57.582 56.100 -0.207 0.000 0.959 130 R CB -0.379 29.701 30.300 -0.368 0.000 0.856 130 R HN 0.444 nan 8.270 nan 0.000 0.437 131 Y N 0.294 120.558 120.300 -0.061 0.000 2.242 131 Y HA -0.133 4.415 4.550 -0.004 0.000 0.291 131 Y C 2.820 178.793 175.900 0.122 0.000 1.137 131 Y CA 1.800 59.879 58.100 -0.035 0.000 1.181 131 Y CB -0.666 37.650 38.460 -0.240 0.000 0.989 131 Y HN 0.217 nan 8.280 nan 0.000 0.527 132 K N 0.779 121.309 120.400 0.216 0.000 2.063 132 K HA -0.191 4.127 4.320 -0.004 0.000 0.208 132 K C 2.147 178.858 176.600 0.186 0.000 1.048 132 K CA 2.039 58.512 56.287 0.311 0.000 0.928 132 K CB -1.153 31.466 32.500 0.200 0.000 0.713 132 K HN 0.233 nan 8.250 nan 0.000 0.442 133 K N 0.244 120.702 120.400 0.097 0.000 2.025 133 K HA -0.046 4.272 4.320 -0.004 0.000 0.207 133 K C 2.450 179.086 176.600 0.060 0.000 1.049 133 K CA 1.338 57.657 56.287 0.054 0.000 0.933 133 K CB -0.277 32.231 32.500 0.012 0.000 0.714 133 K HN 0.527 nan 8.250 nan 0.000 0.438 134 K N 0.144 120.583 120.400 0.064 0.000 2.044 134 K HA -0.078 4.239 4.320 -0.004 0.000 0.210 134 K C 2.300 178.956 176.600 0.094 0.000 1.049 134 K CA 1.603 57.931 56.287 0.069 0.000 0.927 134 K CB -0.707 31.839 32.500 0.077 0.000 0.713 134 K HN 0.312 nan 8.250 nan 0.000 0.443 135 A N 1.620 124.533 122.820 0.155 0.000 1.859 135 A HA -0.240 4.077 4.320 -0.004 0.000 0.217 135 A C 2.034 179.639 177.584 0.036 0.000 1.198 135 A CA 2.088 54.185 52.037 0.099 0.000 0.629 135 A CB -0.628 18.447 19.000 0.124 0.000 0.830 135 A HN 0.450 nan 8.150 nan 0.000 0.446 136 E N -0.550 119.676 120.200 0.044 0.000 2.204 136 E HA -0.174 4.173 4.350 -0.004 0.000 0.195 136 E C 1.902 178.510 176.600 0.013 0.000 0.990 136 E CA 1.222 57.632 56.400 0.017 0.000 0.821 136 E CB -0.129 29.584 29.700 0.022 0.000 0.750 136 E HN 0.759 nan 8.360 nan 0.000 0.477 137 E N 0.662 120.874 120.200 0.021 0.000 2.299 137 E HA 0.052 4.399 4.350 -0.004 0.000 0.193 137 E C 0.535 177.142 176.600 0.011 0.000 0.998 137 E CA 0.008 56.416 56.400 0.014 0.000 0.851 137 E CB 0.176 29.885 29.700 0.015 0.000 0.795 137 E HN 0.124 nan 8.360 nan 0.000 0.492 138 A N 1.129 123.957 122.820 0.014 0.000 2.520 138 A HA 0.062 4.379 4.320 -0.004 0.000 0.235 138 A C 0.847 178.430 177.584 -0.001 0.000 1.065 138 A CA 0.435 52.477 52.037 0.008 0.000 0.764 138 A CB 0.252 19.257 19.000 0.009 0.000 1.002 138 A HN 0.192 nan 8.150 nan 0.000 0.502 139 S N 0.348 116.046 115.700 -0.003 0.000 2.780 139 S HA 0.191 4.658 4.470 -0.004 0.000 0.248 139 S C -0.014 174.579 174.600 -0.012 0.000 1.036 139 S CA -0.345 57.850 58.200 -0.007 0.000 1.061 139 S CB -0.130 63.067 63.200 -0.005 0.000 1.037 139 S HN 0.819 nan 8.310 nan 0.000 0.584 140 N N 0.899 119.592 118.700 -0.012 0.000 2.371 140 N HA 0.275 5.013 4.740 -0.004 0.000 0.291 140 N C 0.546 176.045 175.510 -0.019 0.000 1.053 140 N CA -0.365 52.676 53.050 -0.015 0.000 0.870 140 N CB 2.193 40.676 38.487 -0.007 0.000 1.503 140 N HN -0.099 nan 8.380 nan 0.000 0.485 141 V N 2.645 122.541 119.914 -0.029 0.000 2.594 141 V HA -0.194 3.924 4.120 -0.004 0.000 0.253 141 V C 2.354 178.432 176.094 -0.026 0.000 1.069 141 V CA 2.356 64.636 62.300 -0.032 0.000 1.082 141 V CB -0.633 31.165 31.823 -0.041 0.000 0.680 141 V HN 0.852 nan 8.190 nan 0.000 0.469 142 S N -0.609 115.081 115.700 -0.016 0.000 2.387 142 S HA -0.200 4.268 4.470 -0.004 0.000 0.226 142 S C 1.839 176.436 174.600 -0.004 0.000 1.026 142 S CA 1.317 59.512 58.200 -0.008 0.000 0.972 142 S CB -0.393 62.810 63.200 0.005 0.000 0.814 142 S HN 0.654 nan 8.310 nan 0.000 0.477 143 E N 0.408 120.609 120.200 0.001 0.000 2.086 143 E HA -0.193 4.155 4.350 -0.004 0.000 0.200 143 E C 1.954 178.562 176.600 0.013 0.000 1.012 143 E CA 1.574 57.981 56.400 0.012 0.000 0.812 143 E CB -0.281 29.426 29.700 0.012 0.000 0.743 143 E HN 0.458 nan 8.360 nan 0.000 0.453 144 L N 0.270 121.488 121.223 -0.008 0.000 2.109 144 L HA -0.096 4.241 4.340 -0.004 0.000 0.207 144 L C 2.228 179.072 176.870 -0.044 0.000 1.086 144 L CA 1.375 56.201 54.840 -0.023 0.000 0.760 144 L CB -0.331 41.698 42.059 -0.049 0.000 0.910 144 L HN 0.157 nan 8.230 nan 0.000 0.437 145 M N -0.640 118.922 119.600 -0.064 0.000 2.213 145 M HA 0.015 4.492 4.480 -0.004 0.000 0.263 145 M C 1.972 178.251 176.300 -0.036 0.000 1.062 145 M CA 1.822 57.064 55.300 -0.097 0.000 1.105 145 M CB -1.118 31.396 32.600 -0.144 0.000 1.385 145 M HN 0.194 nan 8.290 nan 0.000 0.417 146 G N 0.029 108.829 108.800 0.000 0.000 2.404 146 G HA2 -0.127 3.830 3.960 -0.004 0.000 0.215 146 G HA3 -0.127 3.830 3.960 -0.004 0.000 0.215 146 G C 1.547 176.488 174.900 0.068 0.000 1.174 146 G CA 1.020 46.140 45.100 0.033 0.000 0.780 146 G HN 0.533 nan 8.290 nan 0.000 0.537 147 I N 0.358 120.984 120.570 0.094 0.000 2.163 147 I HA -0.162 4.006 4.170 -0.004 0.000 0.243 147 I C 2.754 178.982 176.117 0.185 0.000 1.085 147 I CA 1.316 62.725 61.300 0.182 0.000 1.347 147 I CB -0.115 38.010 38.000 0.209 0.000 1.044 147 I HN 0.148 nan 8.210 nan 0.000 0.408 148 E N 1.191 121.470 120.200 0.132 0.000 2.047 148 E HA -0.179 4.168 4.350 -0.004 0.000 0.191 148 E C 2.264 178.910 176.600 0.077 0.000 0.987 148 E CA 1.536 58.033 56.400 0.163 0.000 0.799 148 E CB -0.309 29.379 29.700 -0.019 0.000 0.752 148 E HN 0.498 nan 8.360 nan 0.000 0.449 149 G N 1.388 110.207 108.800 0.032 0.000 2.442 149 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.219 149 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.219 149 G C 1.538 176.433 174.900 -0.007 0.000 1.141 149 G CA 0.784 45.900 45.100 0.026 0.000 0.763 149 G HN 0.234 nan 8.290 nan 0.000 0.554 150 N N 1.295 119.979 118.700 -0.027 0.000 2.188 150 N HA -0.069 4.669 4.740 -0.004 0.000 0.184 150 N C 2.528 177.771 175.510 -0.444 0.000 1.018 150 N CA 1.222 54.218 53.050 -0.090 0.000 0.858 150 N CB -0.544 37.993 38.487 0.085 0.000 0.989 150 N HN 0.318 nan 8.380 nan 0.000 0.426 151 A N 1.436 123.846 122.820 -0.683 0.000 1.883 151 A HA -0.178 4.139 4.320 -0.004 0.000 0.217 151 A C 2.327 179.645 177.584 -0.443 0.000 1.186 151 A CA 1.753 53.215 52.037 -0.957 0.000 0.624 151 A CB -0.533 17.993 19.000 -0.789 0.000 0.822 151 A HN 0.199 nan 8.150 nan 0.000 0.444 152 R N -0.325 120.035 120.500 -0.233 0.000 2.091 152 R HA -0.108 4.229 4.340 -0.004 0.000 0.238 152 R C 2.294 178.576 176.300 -0.030 0.000 1.136 152 R CA 2.431 58.424 56.100 -0.178 0.000 0.959 152 R CB -0.888 29.363 30.300 -0.082 0.000 0.856 152 R HN 0.544 nan 8.270 nan 0.000 0.437 153 E N 0.718 120.946 120.200 0.047 0.000 2.058 153 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 153 E C 1.823 178.480 176.600 0.095 0.000 0.997 153 E CA 1.643 58.130 56.400 0.144 0.000 0.801 153 E CB -0.845 28.912 29.700 0.095 0.000 0.746 153 E HN 0.582 nan 8.360 nan 0.000 0.450 154 E N -0.549 119.644 120.200 -0.012 0.000 2.077 154 E HA -0.174 4.173 4.350 -0.004 0.000 0.193 154 E C 1.895 178.522 176.600 0.044 0.000 0.989 154 E CA 1.656 58.071 56.400 0.026 0.000 0.800 154 E CB -0.718 28.998 29.700 0.027 0.000 0.746 154 E HN 0.751 nan 8.360 nan 0.000 0.452 155 Y N -0.473 119.740 120.300 -0.144 0.000 2.165 155 Y HA -0.270 4.277 4.550 -0.004 0.000 0.286 155 Y C 1.624 177.480 175.900 -0.073 0.000 1.155 155 Y CA 1.895 59.905 58.100 -0.150 0.000 1.164 155 Y CB -0.466 37.824 38.460 -0.284 0.000 0.978 155 Y HN 0.082 nan 8.280 nan 0.000 0.513 156 Y N 0.042 120.343 120.300 0.000 0.000 2.352 156 Y HA -0.149 4.398 4.550 -0.005 0.000 0.292 156 Y C 2.744 178.596 175.900 -0.080 0.000 1.136 156 Y CA 1.331 59.376 58.100 -0.093 0.000 1.227 156 Y CB -0.695 37.771 38.460 0.011 0.000 0.991 156 Y HN 0.160 nan 8.280 nan 0.000 0.545 157 S N -0.902 114.860 115.700 0.103 0.000 2.406 157 S HA -0.125 4.343 4.470 -0.004 0.000 0.228 157 S C 2.008 176.629 174.600 0.035 0.000 1.020 157 S CA 0.946 59.187 58.200 0.069 0.000 0.965 157 S CB -0.129 63.110 63.200 0.064 0.000 0.798 157 S HN 0.299 nan 8.310 nan 0.000 0.488 158 M N 1.064 120.656 119.600 -0.013 0.000 2.132 158 M HA 0.053 4.531 4.480 -0.004 0.000 0.263 158 M C 1.864 178.147 176.300 -0.029 0.000 1.065 158 M CA 0.987 56.273 55.300 -0.024 0.000 1.122 158 M CB -1.244 31.335 32.600 -0.035 0.000 1.365 158 M HN 0.224 nan 8.290 nan 0.000 0.411 159 I N 0.877 121.382 120.570 -0.108 0.000 2.248 159 I HA -0.294 3.873 4.170 -0.004 0.000 0.248 159 I C 1.870 178.071 176.117 0.139 0.000 1.107 159 I CA 1.562 62.870 61.300 0.013 0.000 1.373 159 I CB -1.461 36.540 38.000 0.003 0.000 1.055 159 I HN 0.250 nan 8.210 nan 0.000 0.418 160 D N 0.576 121.052 120.400 0.127 0.000 2.221 160 D HA -0.132 4.505 4.640 -0.004 0.000 0.204 160 D C 2.266 178.635 176.300 0.114 0.000 0.982 160 D CA 1.458 55.547 54.000 0.147 0.000 0.857 160 D CB -0.014 40.853 40.800 0.112 0.000 0.934 160 D HN 0.408 nan 8.370 nan 0.000 0.475 161 S N -0.691 115.057 115.700 0.081 0.000 2.555 161 S HA -0.026 4.441 4.470 -0.004 0.000 0.230 161 S C 1.823 176.460 174.600 0.061 0.000 0.978 161 S CA 0.292 58.529 58.200 0.062 0.000 0.934 161 S CB -0.256 62.971 63.200 0.044 0.000 0.766 161 S HN 0.267 nan 8.310 nan 0.000 0.533 162 L N 0.974 122.244 121.223 0.078 0.000 2.554 162 L HA 0.315 4.652 4.340 -0.004 0.000 0.225 162 L C -0.088 176.816 176.870 0.057 0.000 1.104 162 L CA -0.144 54.733 54.840 0.063 0.000 0.866 162 L CB 0.290 42.395 42.059 0.078 0.000 1.047 162 L HN 0.162 nan 8.230 nan 0.000 0.468 163 V N 0.206 120.174 119.914 0.090 0.000 2.389 163 V HA 0.083 4.201 4.120 -0.004 0.000 0.264 163 V C 1.261 177.403 176.094 0.080 0.000 1.049 163 V CA 0.123 62.472 62.300 0.082 0.000 0.932 163 V CB 1.117 33.042 31.823 0.171 0.000 1.011 163 V HN 0.217 nan 8.190 nan 0.000 0.475 164 S N 2.626 118.355 115.700 0.047 0.000 2.348 164 S HA -0.133 4.334 4.470 -0.004 0.000 0.221 164 S C 0.960 175.612 174.600 0.087 0.000 1.033 164 S CA 1.100 59.330 58.200 0.050 0.000 1.010 164 S CB -0.127 63.087 63.200 0.022 0.000 0.891 164 S HN 0.903 nan 8.310 nan 0.000 0.442 165 D N 1.513 121.988 120.400 0.125 0.000 2.339 165 D HA 0.118 4.755 4.640 -0.004 0.000 0.241 165 D C 0.689 177.142 176.300 0.255 0.000 1.183 165 D CA -0.084 54.038 54.000 0.202 0.000 0.859 165 D CB 0.729 41.697 40.800 0.281 0.000 1.067 165 D HN 0.268 nan 8.370 nan 0.000 0.484 166 E N 2.761 123.061 120.200 0.167 0.000 2.219 166 E HA -0.206 4.141 4.350 -0.004 0.000 0.198 166 E C 1.483 178.148 176.600 0.108 0.000 0.998 166 E CA 0.771 57.244 56.400 0.122 0.000 0.818 166 E CB 0.188 29.931 29.700 0.071 0.000 0.741 166 E HN 0.475 nan 8.360 nan 0.000 0.477 167 R N -0.239 120.336 120.500 0.125 0.000 2.237 167 R HA -0.060 4.277 4.340 -0.004 0.000 0.219 167 R C 0.770 176.969 176.300 -0.167 0.000 1.080 167 R CA 0.726 56.800 56.100 -0.042 0.000 0.995 167 R CB 0.023 30.308 30.300 -0.025 0.000 0.875 167 R HN 0.131 nan 8.270 nan 0.000 0.462 168 F N 0.177 120.251 119.950 0.207 0.000 2.708 168 F HA 0.265 4.790 4.527 -0.005 0.000 0.300 168 F C 0.501 176.459 175.800 0.263 0.000 1.118 168 F CA -0.434 57.724 58.000 0.262 0.000 1.307 168 F CB 0.333 39.464 39.000 0.217 0.000 0.986 168 F HN -0.310 nan 8.300 nan 0.000 0.522 169 R N 0.438 121.093 120.500 0.259 0.000 2.459 169 R HA 0.352 4.689 4.340 -0.004 0.000 0.281 169 R C 1.226 177.602 176.300 0.125 0.000 1.050 169 R CA -0.408 55.821 56.100 0.215 0.000 1.055 169 R CB 1.382 31.759 30.300 0.129 0.000 1.045 169 R HN 0.277 nan 8.270 nan 0.000 0.495 170 I N 1.450 122.075 120.570 0.092 0.000 2.252 170 I HA -0.311 3.856 4.170 -0.004 0.000 0.245 170 I C 1.000 177.088 176.117 -0.047 0.000 1.102 170 I CA 1.035 62.303 61.300 -0.053 0.000 1.385 170 I CB -0.068 37.843 38.000 -0.148 0.000 1.064 170 I HN 0.658 nan 8.210 nan 0.000 0.414 171 E N 0.025 120.224 120.200 -0.002 0.000 4.153 171 E HA -0.328 4.020 4.350 -0.004 0.000 0.193 171 E C 0.653 177.251 176.600 -0.002 0.000 1.249 171 E CA 1.799 58.197 56.400 -0.003 0.000 2.292 171 E CB -0.961 28.724 29.700 -0.025 0.000 1.844 171 E HN 0.453 nan 8.360 nan 0.000 0.356 172 K N 0.861 121.246 120.400 -0.026 0.000 2.535 172 K HA 0.507 4.824 4.320 -0.004 0.000 0.250 172 K C -1.032 175.542 176.600 -0.044 0.000 0.948 172 K CA -0.426 55.854 56.287 -0.011 0.000 0.796 172 K CB 2.016 34.513 32.500 -0.004 0.000 1.216 172 K HN 0.099 nan 8.250 nan 0.000 0.432 173 R N 2.120 122.603 120.500 -0.029 0.000 2.445 173 R HA 0.435 4.772 4.340 -0.004 0.000 0.308 173 R C -0.494 175.823 176.300 0.027 0.000 0.961 173 R CA -0.102 55.960 56.100 -0.062 0.000 0.862 173 R CB 1.396 31.563 30.300 -0.222 0.000 1.144 173 R HN 0.869 nan 8.270 nan 0.000 0.447 174 T N -0.290 114.274 114.554 0.016 0.000 2.565 174 T HA 0.399 4.747 4.350 -0.004 0.000 0.266 174 T C 1.087 175.814 174.700 0.045 0.000 0.905 174 T CA -0.173 61.952 62.100 0.042 0.000 1.122 174 T CB 0.722 69.608 68.868 0.030 0.000 1.437 174 T HN 0.463 nan 8.240 nan 0.000 0.506 175 R N -0.228 120.300 120.500 0.046 0.000 2.200 175 R HA 0.382 4.720 4.340 -0.004 0.000 0.208 175 R C 1.580 177.903 176.300 0.038 0.000 1.033 175 R CA 1.059 57.190 56.100 0.052 0.000 1.000 175 R CB -0.733 29.599 30.300 0.053 0.000 0.906 175 R HN 0.685 nan 8.270 nan 0.000 0.462 176 R N 1.467 121.981 120.500 0.024 0.000 2.505 176 R HA 0.278 4.615 4.340 -0.004 0.000 0.284 176 R C -2.753 173.545 176.300 -0.002 0.000 1.324 176 R CA -1.990 54.117 56.100 0.013 0.000 1.432 176 R CB 0.835 31.141 30.300 0.010 0.000 1.107 176 R HN 0.126 nan 8.270 nan 0.000 0.587 177 P HA 0.030 nan 4.420 nan 0.000 0.265 177 P C -2.453 174.821 177.300 -0.044 0.000 1.187 177 P CA -0.651 62.427 63.100 -0.037 0.000 0.766 177 P CB 0.160 31.830 31.700 -0.049 0.000 0.820 178 P HA 0.030 nan 4.420 nan 0.000 0.269 178 P C -0.140 177.108 177.300 -0.086 0.000 1.215 178 P CA -0.036 63.022 63.100 -0.070 0.000 0.780 178 P CB 0.358 32.010 31.700 -0.081 0.000 0.898 179 K N 3.442 123.787 120.400 -0.092 0.000 2.095 179 K HA 0.048 4.366 4.320 -0.004 0.000 0.258 179 K C -0.241 176.246 176.600 -0.189 0.000 1.120 179 K CA 0.077 56.298 56.287 -0.111 0.000 1.026 179 K CB -0.943 31.500 32.500 -0.096 0.000 1.256 179 K HN 0.545 nan 8.250 nan 0.000 0.360 180 N N 1.699 120.272 118.700 -0.212 0.000 3.039 180 N HA 0.136 4.873 4.740 -0.004 0.000 0.257 180 N C 0.228 175.548 175.510 -0.316 0.000 1.497 180 N CA -0.766 52.065 53.050 -0.366 0.000 0.861 180 N CB -0.050 38.233 38.487 -0.341 0.000 1.479 180 N HN -0.071 nan 8.380 nan 0.000 0.547 181 F N 0.252 119.928 119.950 -0.456 0.000 2.069 181 F HA 0.087 4.611 4.527 -0.005 0.000 0.298 181 F C 2.592 178.309 175.800 -0.139 0.000 1.113 181 F CA 2.037 59.643 58.000 -0.656 0.000 1.214 181 F CB -1.341 37.105 39.000 -0.925 0.000 0.978 181 F HN 0.748 nan 8.300 nan 0.000 0.474 182 A N 0.318 123.236 122.820 0.163 0.000 1.858 182 A HA -0.199 4.119 4.320 -0.004 0.000 0.216 182 A C 2.146 179.712 177.584 -0.030 0.000 1.190 182 A CA 1.890 54.050 52.037 0.205 0.000 0.617 182 A CB -0.939 18.140 19.000 0.132 0.000 0.827 182 A HN 0.403 nan 8.150 nan 0.000 0.443 183 N N -0.484 118.158 118.700 -0.097 0.000 2.381 183 N HA -0.090 4.647 4.740 -0.004 0.000 0.182 183 N C 1.470 176.961 175.510 -0.032 0.000 1.025 183 N CA 1.595 54.569 53.050 -0.128 0.000 0.888 183 N CB -0.351 38.058 38.487 -0.131 0.000 0.965 183 N HN 0.505 nan 8.380 nan 0.000 0.438 184 T N 1.535 116.118 114.554 0.048 0.000 2.857 184 T HA 0.053 4.400 4.350 -0.004 0.000 0.266 184 T C 2.149 176.934 174.700 0.141 0.000 1.048 184 T CA 0.460 62.642 62.100 0.136 0.000 1.139 184 T CB 0.094 69.137 68.868 0.292 0.000 0.874 184 T HN 0.147 nan 8.240 nan 0.000 0.455 185 L N 0.348 121.679 121.223 0.180 0.000 2.068 185 L HA -0.010 4.327 4.340 -0.004 0.000 0.204 185 L C 2.441 179.328 176.870 0.028 0.000 1.076 185 L CA 0.716 55.633 54.840 0.128 0.000 0.753 185 L CB -0.454 41.851 42.059 0.410 0.000 0.910 185 L HN 0.200 nan 8.230 nan 0.000 0.439 186 I N -0.125 120.428 120.570 -0.028 0.000 2.127 186 I HA -0.279 3.888 4.170 -0.004 0.000 0.241 186 I C 2.695 178.774 176.117 -0.062 0.000 1.075 186 I CA 1.475 62.725 61.300 -0.084 0.000 1.334 186 I CB -1.306 36.531 38.000 -0.271 0.000 1.040 186 I HN 0.186 nan 8.210 nan 0.000 0.405 187 S N 0.786 116.457 115.700 -0.048 0.000 2.370 187 S HA -0.209 4.259 4.470 -0.004 0.000 0.226 187 S C 1.940 176.507 174.600 -0.054 0.000 1.033 187 S CA 1.350 59.534 58.200 -0.027 0.000 1.011 187 S CB -0.607 62.602 63.200 0.015 0.000 0.852 187 S HN 0.403 nan 8.310 nan 0.000 0.457 188 F N 2.428 122.247 119.950 -0.217 0.000 2.102 188 F HA -0.017 4.507 4.527 -0.004 0.000 0.298 188 F C 2.343 177.909 175.800 -0.391 0.000 1.105 188 F CA 1.328 59.134 58.000 -0.323 0.000 1.239 188 F CB -1.058 37.664 39.000 -0.462 0.000 0.991 188 F HN 0.219 nan 8.300 nan 0.000 0.474 189 G N 0.171 108.795 108.800 -0.292 0.000 2.459 189 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.217 189 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.217 189 G C 1.548 176.274 174.900 -0.289 0.000 1.183 189 G CA 1.115 46.136 45.100 -0.131 0.000 0.776 189 G HN 0.342 nan 8.290 nan 0.000 0.552 190 N N 0.941 119.461 118.700 -0.299 0.000 2.094 190 N HA -0.155 4.582 4.740 -0.004 0.000 0.191 190 N C 2.623 177.575 175.510 -0.930 0.000 1.023 190 N CA 1.796 54.488 53.050 -0.596 0.000 0.857 190 N CB -0.398 37.817 38.487 -0.455 0.000 1.013 190 N HN 0.473 nan 8.380 nan 0.000 0.426 191 S N 0.142 115.501 115.700 -0.569 0.000 2.395 191 S HA 0.050 4.518 4.470 -0.004 0.000 0.225 191 S C 2.087 176.441 174.600 -0.411 0.000 1.027 191 S CA 0.323 58.296 58.200 -0.378 0.000 0.965 191 S CB -0.553 62.517 63.200 -0.217 0.000 0.812 191 S HN 0.227 nan 8.310 nan 0.000 0.482 192 L N 0.362 121.217 121.223 -0.613 0.000 2.042 192 L HA -0.079 4.258 4.340 -0.004 0.000 0.210 192 L C 2.682 179.325 176.870 -0.378 0.000 1.076 192 L CA 1.238 55.688 54.840 -0.650 0.000 0.749 192 L CB -0.693 40.648 42.059 -1.196 0.000 0.893 192 L HN 0.331 nan 8.230 nan 0.000 0.432 193 L N -0.944 120.090 121.223 -0.316 0.000 2.017 193 L HA -0.237 4.100 4.340 -0.004 0.000 0.208 193 L C 2.521 179.401 176.870 0.017 0.000 1.073 193 L CA 1.880 56.703 54.840 -0.029 0.000 0.745 193 L CB -0.827 41.212 42.059 -0.034 0.000 0.894 193 L HN 0.106 nan 8.230 nan 0.000 0.432 194 Y N -0.161 120.119 120.300 -0.034 0.000 2.207 194 Y HA -0.197 4.351 4.550 -0.004 0.000 0.287 194 Y C 2.710 178.559 175.900 -0.084 0.000 1.156 194 Y CA 1.512 59.584 58.100 -0.046 0.000 1.182 194 Y CB -1.813 36.617 38.460 -0.051 0.000 0.979 194 Y HN 0.207 nan 8.280 nan 0.000 0.521 195 T N -0.896 113.674 114.554 0.027 0.000 2.867 195 T HA -0.119 4.228 4.350 -0.004 0.000 0.268 195 T C 1.901 176.562 174.700 -0.065 0.000 1.057 195 T CA 1.819 63.871 62.100 -0.080 0.000 1.136 195 T CB -0.313 68.462 68.868 -0.154 0.000 0.874 195 T HN 0.378 nan 8.240 nan 0.000 0.466 196 T N 1.652 116.209 114.554 0.005 0.000 2.809 196 T HA -0.018 4.329 4.350 -0.004 0.000 0.260 196 T C 2.222 176.934 174.700 0.020 0.000 1.039 196 T CA 0.763 62.888 62.100 0.041 0.000 1.141 196 T CB -0.439 68.501 68.868 0.121 0.000 0.869 196 T HN 0.148 nan 8.240 nan 0.000 0.437 197 V N 2.016 121.944 119.914 0.024 0.000 2.392 197 V HA -0.142 3.975 4.120 -0.004 0.000 0.249 197 V C 2.434 178.515 176.094 -0.022 0.000 1.059 197 V CA 1.292 63.596 62.300 0.008 0.000 1.051 197 V CB -0.810 31.048 31.823 0.058 0.000 0.658 197 V HN 0.301 nan 8.190 nan 0.000 0.455 198 L N 1.332 122.521 121.223 -0.056 0.000 2.012 198 L HA -0.174 4.163 4.340 -0.004 0.000 0.210 198 L C 2.735 179.588 176.870 -0.027 0.000 1.073 198 L CA 2.625 57.364 54.840 -0.168 0.000 0.748 198 L CB -0.862 41.032 42.059 -0.276 0.000 0.891 198 L HN 0.525 nan 8.230 nan 0.000 0.431 199 S N -1.227 114.543 115.700 0.117 0.000 2.402 199 S HA -0.154 4.313 4.470 -0.004 0.000 0.229 199 S C 2.081 176.842 174.600 0.268 0.000 1.021 199 S CA 1.269 59.694 58.200 0.375 0.000 0.974 199 S CB -0.905 62.516 63.200 0.368 0.000 0.800 199 S HN 0.500 nan 8.310 nan 0.000 0.484 200 L N 0.634 121.928 121.223 0.119 0.000 2.083 200 L HA 0.002 4.339 4.340 -0.004 0.000 0.209 200 L C 2.582 179.485 176.870 0.055 0.000 1.083 200 L CA 1.263 56.146 54.840 0.071 0.000 0.752 200 L CB -0.576 41.489 42.059 0.010 0.000 0.899 200 L HN 0.338 nan 8.230 nan 0.000 0.433 201 I N -1.492 119.080 120.570 0.003 0.000 2.315 201 I HA -0.308 3.859 4.170 -0.004 0.000 0.248 201 I C 2.219 178.328 176.117 -0.014 0.000 1.117 201 I CA 1.222 62.500 61.300 -0.036 0.000 1.404 201 I CB -0.281 37.641 38.000 -0.129 0.000 1.071 201 I HN 0.166 nan 8.210 nan 0.000 0.419 202 Y N 1.122 121.430 120.300 0.014 0.000 2.483 202 Y HA -0.174 4.374 4.550 -0.004 0.000 0.291 202 Y C 2.141 177.992 175.900 -0.081 0.000 1.143 202 Y CA 0.909 58.959 58.100 -0.084 0.000 1.289 202 Y CB -0.561 37.869 38.460 -0.049 0.000 0.983 202 Y HN 0.302 nan 8.280 nan 0.000 0.556 203 Q N -0.362 119.524 119.800 0.142 0.000 2.280 203 Q HA 0.069 4.406 4.340 -0.004 0.000 0.202 203 Q C 0.764 176.749 176.000 -0.025 0.000 0.903 203 Q CA 0.441 56.273 55.803 0.048 0.000 0.948 203 Q CB 0.231 28.986 28.738 0.027 0.000 1.058 203 Q HN 0.396 nan 8.270 nan 0.000 0.493 204 T N -4.658 109.871 114.554 -0.042 0.000 2.724 204 T HA 0.245 4.593 4.350 -0.004 0.000 0.274 204 T C 0.251 174.903 174.700 -0.079 0.000 0.984 204 T CA -0.688 61.346 62.100 -0.110 0.000 1.024 204 T CB 0.769 69.637 68.868 0.000 0.000 1.320 204 T HN 0.142 nan 8.240 nan 0.000 0.555 205 H N -0.939 118.219 119.070 0.146 0.000 2.539 205 H HA 0.451 5.004 4.556 -0.005 0.000 0.269 205 H C 0.043 175.551 175.328 0.298 0.000 0.980 205 H CA -0.401 55.780 56.048 0.222 0.000 1.152 205 H CB -0.033 29.854 29.762 0.208 0.000 1.407 205 H HN 0.111 nan 8.280 nan 0.000 0.564 206 L N 1.002 122.396 121.223 0.285 0.000 2.375 206 L HA 0.116 4.453 4.340 -0.004 0.000 0.271 206 L C 0.332 177.362 176.870 0.266 0.000 1.107 206 L CA -0.380 54.596 54.840 0.226 0.000 0.806 206 L CB 0.944 43.091 42.059 0.146 0.000 1.146 206 L HN 0.243 nan 8.230 nan 0.000 0.447 207 D N 3.726 124.267 120.400 0.236 0.000 2.232 207 D HA 0.193 4.830 4.640 -0.004 0.000 0.242 207 D C -1.907 174.448 176.300 0.093 0.000 1.093 207 D CA -1.684 52.462 54.000 0.244 0.000 0.845 207 D CB 2.302 43.247 40.800 0.241 0.000 1.124 207 D HN 0.245 nan 8.370 nan 0.000 0.467 208 P HA 0.063 nan 4.420 nan 0.000 0.241 208 P C 0.893 178.253 177.300 0.100 0.000 1.191 208 P CA 0.289 63.387 63.100 -0.003 0.000 0.771 208 P CB 0.381 31.959 31.700 -0.203 0.000 0.929 209 R N -0.470 120.092 120.500 0.104 0.000 2.236 209 R HA 0.197 4.534 4.340 -0.004 0.000 0.208 209 R C 0.840 177.068 176.300 -0.120 0.000 1.036 209 R CA 0.411 56.521 56.100 0.017 0.000 1.001 209 R CB -0.153 30.145 30.300 -0.004 0.000 0.896 209 R HN 0.250 nan 8.270 nan 0.000 0.464 210 I N 0.691 121.172 120.570 -0.149 0.000 2.355 210 I HA 0.314 4.481 4.170 -0.004 0.000 0.288 210 I C 0.401 176.289 176.117 -0.382 0.000 0.999 210 I CA -0.631 60.478 61.300 -0.319 0.000 1.163 210 I CB 1.859 39.679 38.000 -0.300 0.000 1.316 210 I HN 0.003 nan 8.210 nan 0.000 0.454 211 G N 3.758 112.290 108.800 -0.447 0.000 2.735 211 G HA2 0.529 4.487 3.960 -0.004 0.000 0.301 211 G HA3 0.529 4.487 3.960 -0.004 0.000 0.301 211 G C -0.839 173.749 174.900 -0.520 0.000 1.279 211 G CA -0.062 44.814 45.100 -0.373 0.000 1.019 211 G HN 0.479 nan 8.290 nan 0.000 0.497 212 Y N -1.243 119.191 120.300 0.224 0.000 2.886 212 Y HA 0.246 4.794 4.550 -0.004 0.000 0.244 212 Y C 2.255 178.229 175.900 0.124 0.000 1.017 212 Y CA -0.113 58.117 58.100 0.217 0.000 1.389 212 Y CB -0.562 37.987 38.460 0.150 0.000 1.477 212 Y HN 0.383 nan 8.280 nan 0.000 0.466 213 L N 0.470 121.817 121.223 0.207 0.000 1.989 213 L HA -0.110 4.228 4.340 -0.004 0.000 0.211 213 L C 0.231 177.067 176.870 -0.057 0.000 1.071 213 L CA 1.737 56.595 54.840 0.030 0.000 0.749 213 L CB -0.845 41.188 42.059 -0.044 0.000 0.890 213 L HN 0.179 nan 8.230 nan 0.000 0.431 214 H N -0.083 119.016 119.070 0.048 0.000 2.707 214 H HA 0.191 4.744 4.556 -0.004 0.000 0.359 214 H C 0.039 175.407 175.328 0.067 0.000 1.113 214 H CA -0.156 55.911 56.048 0.032 0.000 1.422 214 H CB 0.221 29.978 29.762 -0.008 0.000 1.443 214 H HN 0.230 nan 8.280 nan 0.000 0.591 215 E N 0.992 121.292 120.200 0.167 0.000 2.373 215 E HA 0.010 4.357 4.350 -0.004 0.000 0.267 215 E C -0.475 176.176 176.600 0.085 0.000 1.032 215 E CA -0.336 56.170 56.400 0.176 0.000 0.889 215 E CB 0.543 30.322 29.700 0.133 0.000 0.984 215 E HN 0.579 nan 8.360 nan 0.000 0.425 216 T N 5.751 120.289 114.554 -0.026 0.000 3.185 216 T HA 0.076 4.424 4.350 -0.004 0.000 0.287 216 T C -0.100 174.489 174.700 -0.186 0.000 1.051 216 T CA -0.515 61.419 62.100 -0.277 0.000 1.051 216 T CB -0.518 67.907 68.868 -0.738 0.000 1.034 216 T HN 0.480 nan 8.240 nan 0.000 0.685 217 N N 1.188 119.835 118.700 -0.089 0.000 2.948 217 N HA 0.376 5.113 4.740 -0.004 0.000 0.323 217 N C 0.275 175.715 175.510 -0.117 0.000 1.374 217 N CA -1.163 51.874 53.050 -0.021 0.000 0.765 217 N CB -0.000 38.554 38.487 0.113 0.000 1.152 217 N HN 0.213 nan 8.380 nan 0.000 0.528 218 F N -0.760 119.155 119.950 -0.058 0.000 2.804 218 F HA 0.224 4.748 4.527 -0.005 0.000 0.303 218 F C 1.314 177.060 175.800 -0.090 0.000 1.154 218 F CA -0.301 57.657 58.000 -0.069 0.000 1.401 218 F CB -0.017 38.954 39.000 -0.048 0.000 1.106 218 F HN 0.224 nan 8.300 nan 0.000 0.568 219 R N 1.181 121.690 120.500 0.015 0.000 2.643 219 R HA 0.091 4.429 4.340 -0.004 0.000 0.270 219 R C 1.328 177.518 176.300 -0.183 0.000 1.061 219 R CA -0.306 55.760 56.100 -0.057 0.000 1.107 219 R CB 0.600 30.872 30.300 -0.047 0.000 0.999 219 R HN 0.236 nan 8.270 nan 0.000 0.460 220 R N 1.681 122.016 120.500 -0.275 0.000 2.080 220 R HA -0.085 4.252 4.340 -0.004 0.000 0.236 220 R C -0.051 175.712 176.300 -0.895 0.000 1.137 220 R CA 1.544 57.250 56.100 -0.657 0.000 0.943 220 R CB -0.120 29.714 30.300 -0.778 0.000 0.846 220 R HN 0.397 nan 8.270 nan 0.000 0.431 221 F N -2.027 117.886 119.950 -0.061 0.000 2.578 221 F HA 0.284 4.807 4.527 -0.006 0.000 0.311 221 F C 0.543 176.252 175.800 -0.151 0.000 1.094 221 F CA -0.739 57.204 58.000 -0.095 0.000 0.923 221 F CB 2.432 41.384 39.000 -0.079 0.000 1.230 221 F HN -0.254 nan 8.300 nan 0.000 0.450 222 S N 0.834 116.544 115.700 0.016 0.000 2.727 222 S HA 0.032 4.499 4.470 -0.004 0.000 0.249 222 S C 1.390 175.938 174.600 -0.087 0.000 1.079 222 S CA -0.099 58.044 58.200 -0.094 0.000 0.912 222 S CB 0.094 63.238 63.200 -0.093 0.000 0.861 222 S HN 0.603 nan 8.310 nan 0.000 0.484 223 L N 4.288 125.491 121.223 -0.032 0.000 2.141 223 L HA -0.022 4.315 4.340 -0.004 0.000 0.209 223 L C 1.948 178.824 176.870 0.011 0.000 1.094 223 L CA 1.644 56.491 54.840 0.011 0.000 0.763 223 L CB -0.722 41.358 42.059 0.034 0.000 0.908 223 L HN 0.382 nan 8.230 nan 0.000 0.437 224 N N -0.472 118.209 118.700 -0.032 0.000 2.120 224 N HA -0.222 4.515 4.740 -0.004 0.000 0.188 224 N C 1.722 177.216 175.510 -0.028 0.000 1.024 224 N CA 1.659 54.696 53.050 -0.022 0.000 0.852 224 N CB -0.874 37.579 38.487 -0.056 0.000 1.003 224 N HN 0.240 nan 8.380 nan 0.000 0.424 225 L N 1.755 122.847 121.223 -0.218 0.000 1.989 225 L HA -0.157 4.181 4.340 -0.004 0.000 0.211 225 L C 1.976 178.792 176.870 -0.089 0.000 1.071 225 L CA 1.687 56.274 54.840 -0.423 0.000 0.749 225 L CB -1.355 40.147 42.059 -0.928 0.000 0.890 225 L HN 0.073 nan 8.230 nan 0.000 0.431 226 D N -0.477 119.955 120.400 0.053 0.000 2.127 226 D HA -0.219 4.419 4.640 -0.004 0.000 0.190 226 D C 2.261 178.657 176.300 0.161 0.000 1.000 226 D CA 1.356 55.488 54.000 0.220 0.000 0.839 226 D CB -0.163 40.767 40.800 0.217 0.000 0.955 226 D HN 0.161 nan 8.370 nan 0.000 0.446 227 I N 0.721 121.387 120.570 0.161 0.000 2.315 227 I HA -0.132 4.035 4.170 -0.004 0.000 0.248 227 I C 2.403 178.710 176.117 0.316 0.000 1.117 227 I CA 0.665 62.094 61.300 0.215 0.000 1.404 227 I CB -1.323 36.811 38.000 0.225 0.000 1.071 227 I HN -0.099 nan 8.210 nan 0.000 0.419 228 A N 0.758 123.762 122.820 0.306 0.000 2.024 228 A HA -0.198 4.120 4.320 -0.004 0.000 0.220 228 A C 2.088 179.838 177.584 0.276 0.000 1.164 228 A CA 1.320 53.582 52.037 0.376 0.000 0.643 228 A CB -0.451 18.826 19.000 0.462 0.000 0.806 228 A HN 0.378 nan 8.150 nan 0.000 0.451 229 E N -0.209 120.105 120.200 0.190 0.000 2.171 229 E HA -0.220 4.127 4.350 -0.004 0.000 0.197 229 E C 1.778 178.340 176.600 -0.062 0.000 0.997 229 E CA 1.145 57.592 56.400 0.079 0.000 0.810 229 E CB -0.453 29.276 29.700 0.049 0.000 0.738 229 E HN 0.562 nan 8.360 nan 0.000 0.467 230 L N -0.822 120.299 121.223 -0.171 0.000 2.141 230 L HA -0.115 4.222 4.340 -0.004 0.000 0.209 230 L C 1.839 178.347 176.870 -0.605 0.000 1.094 230 L CA 1.352 55.884 54.840 -0.513 0.000 0.763 230 L CB -0.337 41.177 42.059 -0.908 0.000 0.908 230 L HN 0.055 nan 8.230 nan 0.000 0.437 231 F N -1.786 118.175 119.950 0.019 0.000 2.678 231 F HA 0.168 4.693 4.527 -0.004 0.000 0.305 231 F C 1.954 177.767 175.800 0.021 0.000 1.090 231 F CA -0.251 57.763 58.000 0.023 0.000 1.272 231 F CB -0.342 38.679 39.000 0.034 0.000 1.060 231 F HN -0.141 nan 8.300 nan 0.000 0.576 232 K N 0.842 121.305 120.400 0.105 0.000 2.063 232 K HA -0.140 4.178 4.320 -0.004 0.000 0.208 232 K C -0.726 175.876 176.600 0.004 0.000 1.048 232 K CA 1.737 58.065 56.287 0.068 0.000 0.928 232 K CB -1.229 31.294 32.500 0.037 0.000 0.713 232 K HN 0.180 nan 8.250 nan 0.000 0.442 233 P HA -0.153 nan 4.420 nan 0.000 0.214 233 P C 0.953 178.164 177.300 -0.148 0.000 1.162 233 P CA 1.669 64.612 63.100 -0.262 0.000 0.879 233 P CB 0.033 31.580 31.700 -0.255 0.000 0.786 234 A N -1.239 121.625 122.820 0.073 0.000 2.016 234 A HA -0.022 4.296 4.320 -0.004 0.000 0.217 234 A C 2.160 179.849 177.584 0.175 0.000 1.162 234 A CA 1.329 53.487 52.037 0.201 0.000 0.662 234 A CB -1.244 17.892 19.000 0.227 0.000 0.812 234 A HN 0.031 nan 8.150 nan 0.000 0.450 235 V N -1.287 118.725 119.914 0.164 0.000 2.484 235 V HA -0.072 4.046 4.120 -0.004 0.000 0.236 235 V C 2.444 178.663 176.094 0.207 0.000 1.062 235 V CA 1.409 63.801 62.300 0.153 0.000 1.081 235 V CB -0.620 31.297 31.823 0.156 0.000 0.751 235 V HN 0.259 nan 8.190 nan 0.000 0.484 236 V N 0.622 120.676 119.914 0.232 0.000 2.283 236 V HA -0.190 3.928 4.120 -0.004 0.000 0.243 236 V C 2.254 178.529 176.094 0.303 0.000 1.039 236 V CA 2.190 64.666 62.300 0.293 0.000 1.016 236 V CB -0.654 31.303 31.823 0.224 0.000 0.650 236 V HN 0.542 nan 8.190 nan 0.000 0.449 237 D N -0.225 120.292 120.400 0.195 0.000 2.123 237 D HA -0.143 4.495 4.640 -0.004 0.000 0.200 237 D C 2.216 178.697 176.300 0.301 0.000 0.976 237 D CA 1.193 55.327 54.000 0.223 0.000 0.831 237 D CB -0.335 40.424 40.800 -0.069 0.000 0.974 237 D HN 0.317 nan 8.370 nan 0.000 0.469 238 R N 0.251 120.900 120.500 0.249 0.000 2.103 238 R HA -0.177 4.160 4.340 -0.004 0.000 0.242 238 R C 2.088 178.536 176.300 0.247 0.000 1.142 238 R CA 1.098 57.436 56.100 0.397 0.000 0.960 238 R CB -0.358 30.156 30.300 0.356 0.000 0.858 238 R HN 0.078 nan 8.270 nan 0.000 0.439 239 L N 0.156 121.503 121.223 0.208 0.000 2.044 239 L HA -0.059 4.278 4.340 -0.004 0.000 0.205 239 L C 2.062 179.031 176.870 0.166 0.000 1.075 239 L CA 1.558 56.459 54.840 0.102 0.000 0.747 239 L CB -0.908 41.164 42.059 0.022 0.000 0.903 239 L HN 0.271 nan 8.230 nan 0.000 0.435 240 F N -0.484 119.594 119.950 0.213 0.000 2.091 240 F HA -0.254 4.271 4.527 -0.004 0.000 0.299 240 F C 2.032 177.944 175.800 0.187 0.000 1.103 240 F CA 1.799 59.957 58.000 0.263 0.000 1.228 240 F CB -0.528 38.638 39.000 0.278 0.000 0.984 240 F HN 0.034 nan 8.300 nan 0.000 0.477 241 L N 0.234 121.324 121.223 -0.221 0.000 2.005 241 L HA -0.231 4.107 4.340 -0.004 0.000 0.207 241 L C 2.434 179.187 176.870 -0.194 0.000 1.072 241 L CA 1.453 56.095 54.840 -0.330 0.000 0.744 241 L CB -0.976 41.100 42.059 0.028 0.000 0.895 241 L HN 0.166 nan 8.230 nan 0.000 0.433 242 N N 0.436 119.099 118.700 -0.061 0.000 2.036 242 N HA -0.208 4.530 4.740 -0.004 0.000 0.195 242 N C 1.896 177.344 175.510 -0.104 0.000 1.037 242 N CA 1.462 54.475 53.050 -0.061 0.000 0.855 242 N CB -0.632 37.842 38.487 -0.022 0.000 1.033 242 N HN 0.233 nan 8.380 nan 0.000 0.423 243 L N 0.559 121.720 121.223 -0.104 0.000 2.083 243 L HA -0.113 4.225 4.340 -0.004 0.000 0.209 243 L C 2.306 179.079 176.870 -0.162 0.000 1.083 243 L CA 0.885 55.660 54.840 -0.108 0.000 0.752 243 L CB -0.485 41.538 42.059 -0.061 0.000 0.899 243 L HN 0.144 nan 8.230 nan 0.000 0.433 244 V N -3.521 116.243 119.914 -0.249 0.000 2.446 244 V HA -0.030 4.088 4.120 -0.004 0.000 0.244 244 V C 2.111 178.006 176.094 -0.332 0.000 1.039 244 V CA 1.271 63.344 62.300 -0.379 0.000 1.045 244 V CB -0.640 30.901 31.823 -0.470 0.000 0.681 244 V HN 0.333 nan 8.190 nan 0.000 0.459 245 N N 0.823 119.375 118.700 -0.245 0.000 2.223 245 N HA -0.115 4.622 4.740 -0.004 0.000 0.185 245 N C 1.806 177.236 175.510 -0.133 0.000 1.016 245 N CA 2.040 54.992 53.050 -0.164 0.000 0.863 245 N CB -0.495 37.921 38.487 -0.118 0.000 0.983 245 N HN 0.555 nan 8.380 nan 0.000 0.429 246 T N 0.646 115.120 114.554 -0.132 0.000 3.100 246 T HA 0.107 4.455 4.350 -0.004 0.000 0.253 246 T C 0.418 175.058 174.700 -0.100 0.000 1.118 246 T CA -0.207 61.834 62.100 -0.098 0.000 1.058 246 T CB 0.143 68.961 68.868 -0.085 0.000 0.953 246 T HN 0.240 nan 8.240 nan 0.000 0.515 247 R N 0.652 121.064 120.500 -0.148 0.000 3.826 247 R HA -0.263 4.075 4.340 -0.004 0.000 0.295 247 R C 1.143 177.409 176.300 -0.057 0.000 1.200 247 R CA 0.702 56.720 56.100 -0.137 0.000 0.818 247 R CB -1.774 28.465 30.300 -0.102 0.000 1.216 247 R HN 0.540 nan 8.270 nan 0.000 0.513 248 Q N 0.054 119.815 119.800 -0.065 0.000 2.124 248 Q HA 0.010 4.347 4.340 -0.004 0.000 0.202 248 Q C 0.734 176.721 176.000 -0.021 0.000 0.977 248 Q CA 0.940 56.721 55.803 -0.036 0.000 0.850 248 Q CB 0.208 28.904 28.738 -0.069 0.000 0.901 248 Q HN 0.293 nan 8.270 nan 0.000 0.429 249 I N 1.704 122.233 120.570 -0.067 0.000 2.377 249 I HA 0.210 4.377 4.170 -0.004 0.000 0.293 249 I C -0.317 175.835 176.117 0.057 0.000 0.987 249 I CA -0.333 60.942 61.300 -0.042 0.000 1.185 249 I CB 1.121 39.102 38.000 -0.030 0.000 1.341 249 I HN 0.258 nan 8.210 nan 0.000 0.455 250 N N 4.017 122.921 118.700 0.341 0.000 3.439 250 N HA 0.169 4.906 4.740 -0.004 0.000 0.313 250 N C 0.548 176.241 175.510 0.306 0.000 1.598 250 N CA -0.705 52.453 53.050 0.180 0.000 0.830 250 N CB 0.403 38.898 38.487 0.012 0.000 1.849 250 N HN 0.395 nan 8.380 nan 0.000 0.598 251 E N 0.613 120.930 120.200 0.194 0.000 2.219 251 E HA -0.338 4.010 4.350 -0.004 0.000 0.198 251 E C 1.072 177.697 176.600 0.042 0.000 0.998 251 E CA 1.777 58.150 56.400 -0.046 0.000 0.818 251 E CB -0.353 29.364 29.700 0.029 0.000 0.741 251 E HN 0.845 nan 8.360 nan 0.000 0.477 252 K N 0.738 121.085 120.400 -0.087 0.000 2.280 252 K HA -0.149 4.168 4.320 -0.004 0.000 0.202 252 K C 0.969 177.412 176.600 -0.261 0.000 1.047 252 K CA 1.545 57.706 56.287 -0.210 0.000 0.942 252 K CB -0.445 31.856 32.500 -0.332 0.000 0.739 252 K HN 0.272 nan 8.250 nan 0.000 0.457 253 H N -0.856 118.178 119.070 -0.059 0.000 2.538 253 H HA 0.253 4.807 4.556 -0.004 0.000 0.286 253 H C -0.885 174.170 175.328 -0.455 0.000 1.035 253 H CA -0.411 55.480 56.048 -0.261 0.000 1.169 253 H CB 0.001 29.523 29.762 -0.398 0.000 1.417 253 H HN 0.030 nan 8.280 nan 0.000 0.567 254 F N 0.670 120.651 119.950 0.053 0.000 2.546 254 F HA 0.330 4.854 4.527 -0.005 0.000 0.320 254 F C -0.252 175.596 175.800 0.081 0.000 1.076 254 F CA -1.201 56.851 58.000 0.088 0.000 0.928 254 F CB 1.796 40.910 39.000 0.190 0.000 1.189 254 F HN -0.021 nan 8.300 nan 0.000 0.465 255 D N 1.072 121.621 120.400 0.248 0.000 2.342 255 D HA 0.168 4.806 4.640 -0.004 0.000 0.243 255 D C 0.712 177.097 176.300 0.142 0.000 1.019 255 D CA -0.363 53.729 54.000 0.153 0.000 0.864 255 D CB 1.788 42.638 40.800 0.084 0.000 1.315 255 D HN 0.620 nan 8.370 nan 0.000 0.468 256 E N 1.212 121.470 120.200 0.098 0.000 2.274 256 E HA -0.057 4.290 4.350 -0.004 0.000 0.194 256 E C 1.117 177.744 176.600 0.045 0.000 0.996 256 E CA 0.203 56.642 56.400 0.065 0.000 0.840 256 E CB 0.104 29.830 29.700 0.044 0.000 0.772 256 E HN 0.506 nan 8.360 nan 0.000 0.491 262 M N 1.602 121.301 119.600 0.165 0.000 2.762 262 M HA 0.706 5.184 4.480 -0.004 0.000 0.306 262 M C -1.063 175.310 176.300 0.122 0.000 1.223 262 M CA -1.003 54.377 55.300 0.133 0.000 0.896 262 M CB 1.660 34.293 32.600 0.054 0.000 1.684 262 M HN 0.362 nan 8.290 nan 0.000 0.491 263 L N 2.679 123.854 121.223 -0.080 0.000 2.397 263 L HA 0.325 4.663 4.340 -0.004 0.000 0.271 263 L C -0.049 176.671 176.870 -0.250 0.000 1.148 263 L CA 0.391 55.011 54.840 -0.366 0.000 0.825 263 L CB 0.327 42.026 42.059 -0.601 0.000 1.117 263 L HN 0.737 nan 8.230 nan 0.000 0.456 264 N N 2.195 120.749 118.700 -0.243 0.000 2.381 264 N HA -0.040 4.697 4.740 -0.004 0.000 0.241 264 N C 0.688 176.119 175.510 -0.133 0.000 1.279 264 N CA -0.137 52.837 53.050 -0.127 0.000 0.896 264 N CB 0.400 38.846 38.487 -0.069 0.000 1.118 264 N HN 0.545 nan 8.380 nan 0.000 0.438 265 D N 0.999 121.359 120.400 -0.068 0.000 2.149 265 D HA -0.163 4.475 4.640 -0.004 0.000 0.198 265 D C 1.197 177.472 176.300 -0.041 0.000 0.990 265 D CA 1.229 55.202 54.000 -0.044 0.000 0.839 265 D CB 0.277 41.071 40.800 -0.011 0.000 0.948 265 D HN 0.548 nan 8.370 nan 0.000 0.460 266 E N 0.590 120.776 120.200 -0.023 0.000 2.038 266 E HA -0.138 4.209 4.350 -0.004 0.000 0.195 266 E C 2.354 178.920 176.600 -0.056 0.000 1.000 266 E CA 1.119 57.520 56.400 0.002 0.000 0.803 266 E CB -0.852 28.886 29.700 0.063 0.000 0.750 266 E HN 0.332 nan 8.360 nan 0.000 0.448 267 G N 1.600 110.328 108.800 -0.119 0.000 2.432 267 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.219 267 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.219 267 G C 1.641 176.368 174.900 -0.289 0.000 1.135 267 G CA 0.755 45.655 45.100 -0.332 0.000 0.767 267 G HN 0.203 nan 8.290 nan 0.000 0.550 268 K N 0.889 121.126 120.400 -0.272 0.000 2.001 268 K HA -0.085 4.232 4.320 -0.004 0.000 0.208 268 K C 3.073 179.692 176.600 0.032 0.000 1.048 268 K CA 1.540 57.679 56.287 -0.246 0.000 0.932 268 K CB -0.216 32.169 32.500 -0.193 0.000 0.715 268 K HN 0.439 nan 8.250 nan 0.000 0.437 269 S N 1.963 117.673 115.700 0.017 0.000 2.359 269 S HA -0.207 4.260 4.470 -0.004 0.000 0.224 269 S C 2.083 176.716 174.600 0.056 0.000 1.035 269 S CA 1.167 59.401 58.200 0.057 0.000 1.018 269 S CB -0.754 62.464 63.200 0.031 0.000 0.876 269 S HN 0.247 nan 8.310 nan 0.000 0.448 270 L N -0.018 121.201 121.223 -0.006 0.000 2.013 270 L HA -0.062 4.276 4.340 -0.004 0.000 0.212 270 L C 2.386 179.268 176.870 0.019 0.000 1.073 270 L CA 1.789 56.609 54.840 -0.034 0.000 0.753 270 L CB -0.411 41.563 42.059 -0.141 0.000 0.890 270 L HN 0.311 nan 8.230 nan 0.000 0.432 271 F N -0.945 118.979 119.950 -0.043 0.000 2.102 271 F HA -0.226 4.298 4.527 -0.005 0.000 0.298 271 F C 2.202 178.114 175.800 0.187 0.000 1.105 271 F CA 1.898 59.944 58.000 0.077 0.000 1.239 271 F CB -0.208 38.851 39.000 0.097 0.000 0.991 271 F HN -0.169 nan 8.300 nan 0.000 0.474 272 V N 0.680 120.860 119.914 0.444 0.000 2.332 272 V HA -0.323 3.794 4.120 -0.004 0.000 0.248 272 V C 2.403 178.629 176.094 0.220 0.000 1.055 272 V CA 1.974 64.482 62.300 0.347 0.000 1.038 272 V CB -0.651 31.335 31.823 0.271 0.000 0.651 272 V HN 0.268 nan 8.190 nan 0.000 0.450 273 K N 0.036 120.512 120.400 0.126 0.000 1.985 273 K HA -0.151 4.167 4.320 -0.004 0.000 0.210 273 K C 2.077 178.692 176.600 0.026 0.000 1.047 273 K CA 1.518 57.844 56.287 0.064 0.000 0.932 273 K CB -0.485 32.033 32.500 0.030 0.000 0.716 273 K HN 0.476 nan 8.250 nan 0.000 0.439 274 N N 0.546 119.233 118.700 -0.022 0.000 2.104 274 N HA -0.218 4.519 4.740 -0.004 0.000 0.190 274 N C 1.865 177.332 175.510 -0.073 0.000 1.024 274 N CA 1.268 54.269 53.050 -0.081 0.000 0.853 274 N CB -0.386 38.000 38.487 -0.168 0.000 1.008 274 N HN 0.264 nan 8.380 nan 0.000 0.424 275 Y N 2.393 122.594 120.300 -0.166 0.000 2.145 275 Y HA -0.162 4.385 4.550 -0.005 0.000 0.286 275 Y C 2.255 178.129 175.900 -0.042 0.000 1.145 275 Y CA 1.525 59.566 58.100 -0.098 0.000 1.148 275 Y CB -0.133 38.332 38.460 0.008 0.000 0.981 275 Y HN -0.055 nan 8.280 nan 0.000 0.507 276 E N 0.116 120.347 120.200 0.051 0.000 2.153 276 E HA -0.259 4.088 4.350 -0.004 0.000 0.194 276 E C 2.072 178.596 176.600 -0.128 0.000 0.988 276 E CA 1.360 57.730 56.400 -0.051 0.000 0.811 276 E CB -0.331 29.399 29.700 0.051 0.000 0.746 276 E HN 0.530 nan 8.360 nan 0.000 0.466 277 Q N 0.549 120.291 119.800 -0.096 0.000 2.119 277 Q HA -0.018 4.319 4.340 -0.004 0.000 0.201 277 Q C 1.968 177.887 176.000 -0.135 0.000 0.972 277 Q CA 1.660 57.403 55.803 -0.100 0.000 0.847 277 Q CB -0.396 28.298 28.738 -0.073 0.000 0.903 277 Q HN 0.252 nan 8.270 nan 0.000 0.433 278 A N -0.074 122.638 122.820 -0.180 0.000 1.933 278 A HA -0.143 4.174 4.320 -0.004 0.000 0.218 278 A C 2.013 179.470 177.584 -0.212 0.000 1.175 278 A CA 1.277 53.208 52.037 -0.177 0.000 0.628 278 A CB -0.717 18.176 19.000 -0.177 0.000 0.814 278 A HN 0.444 nan 8.150 nan 0.000 0.444 279 L N -1.395 119.636 121.223 -0.321 0.000 2.201 279 L HA -0.122 4.215 4.340 -0.004 0.000 0.212 279 L C 2.708 179.470 176.870 -0.180 0.000 1.105 279 L CA 1.052 55.722 54.840 -0.283 0.000 0.775 279 L CB -0.326 41.527 42.059 -0.344 0.000 0.913 279 L HN 0.358 nan 8.230 nan 0.000 0.440 280 R N 0.159 120.569 120.500 -0.150 0.000 2.246 280 R HA 0.038 4.375 4.340 -0.004 0.000 0.199 280 R C 0.925 177.174 176.300 -0.086 0.000 0.984 280 R CA 0.439 56.471 56.100 -0.114 0.000 1.015 280 R CB -0.102 30.136 30.300 -0.103 0.000 0.930 280 R HN 0.330 nan 8.270 nan 0.000 0.475 281 E N 1.645 121.799 120.200 -0.078 0.000 2.413 281 E HA 0.078 4.425 4.350 -0.004 0.000 0.263 281 E C -0.015 176.577 176.600 -0.014 0.000 1.015 281 E CA 0.037 56.411 56.400 -0.044 0.000 0.916 281 E CB 0.163 29.843 29.700 -0.033 0.000 0.947 281 E HN 0.286 nan 8.360 nan 0.000 0.440 282 T N -1.523 113.041 114.554 0.017 0.000 2.902 282 T HA 0.661 5.008 4.350 -0.004 0.000 0.283 282 T C -0.023 174.785 174.700 0.180 0.000 1.009 282 T CA -0.537 61.615 62.100 0.086 0.000 1.051 282 T CB 1.281 70.211 68.868 0.103 0.000 0.999 282 T HN 0.540 nan 8.240 nan 0.000 0.474 283 V N 1.978 122.029 119.914 0.230 0.000 3.001 283 V HA 0.568 4.686 4.120 -0.004 0.000 0.314 283 V C -0.712 175.584 176.094 0.335 0.000 1.099 283 V CA -1.248 61.237 62.300 0.308 0.000 0.989 283 V CB 1.936 33.881 31.823 0.203 0.000 1.040 283 V HN 0.931 nan 8.190 nan 0.000 0.434 284 F N 2.012 122.029 119.950 0.112 0.000 2.410 284 F HA 0.553 5.078 4.527 -0.004 0.000 0.348 284 F C -0.071 175.743 175.800 0.023 0.000 1.106 284 F CA 0.026 57.861 58.000 -0.276 0.000 1.163 284 F CB 0.451 39.181 39.000 -0.450 0.000 1.129 284 F HN 0.530 nan 8.300 nan 0.000 0.516 285 H N 5.320 123.828 119.070 -0.937 0.000 2.786 285 H HA 0.330 4.884 4.556 -0.004 0.000 0.284 285 H C 0.955 175.792 175.328 -0.819 0.000 1.104 285 H CA 0.178 55.858 56.048 -0.613 0.000 1.339 285 H CB 1.240 30.814 29.762 -0.313 0.000 1.427 285 H HN 0.737 nan 8.280 nan 0.000 0.497 286 K N 2.782 122.799 120.400 -0.638 0.000 2.049 286 K HA -0.327 3.990 4.320 -0.004 0.000 0.219 286 K C 2.334 178.783 176.600 -0.253 0.000 1.056 286 K CA 2.724 58.807 56.287 -0.339 0.000 0.946 286 K CB -1.334 31.093 32.500 -0.122 0.000 0.723 286 K HN 0.636 nan 8.250 nan 0.000 0.453 287 K N 0.669 120.937 120.400 -0.220 0.000 2.113 287 K HA 0.068 4.385 4.320 -0.004 0.000 0.208 287 K C 2.296 178.840 176.600 -0.093 0.000 1.047 287 K CA 1.755 57.972 56.287 -0.117 0.000 0.928 287 K CB -0.646 31.805 32.500 -0.081 0.000 0.716 287 K HN 0.494 nan 8.250 nan 0.000 0.446 288 L N -0.649 120.500 121.223 -0.123 0.000 2.509 288 L HA 0.065 4.402 4.340 -0.004 0.000 0.222 288 L C 0.889 177.677 176.870 -0.136 0.000 1.123 288 L CA 0.597 55.376 54.840 -0.102 0.000 0.856 288 L CB -0.293 41.718 42.059 -0.081 0.000 0.985 288 L HN 0.666 nan 8.230 nan 0.000 0.456 289 N N 1.290 119.846 118.700 -0.240 0.000 2.725 289 N HA -0.241 4.496 4.740 -0.004 0.000 0.249 289 N C 0.153 175.583 175.510 -0.133 0.000 1.103 289 N CA 1.006 53.957 53.050 -0.166 0.000 0.707 289 N CB -0.386 38.113 38.487 0.020 0.000 1.043 289 N HN 0.645 nan 8.380 nan 0.000 0.553 290 R N -2.208 118.061 120.500 -0.386 0.000 2.810 290 R HA 0.547 4.884 4.340 -0.004 0.000 0.266 290 R C -1.350 174.760 176.300 -0.317 0.000 1.061 290 R CA -0.946 55.063 56.100 -0.151 0.000 0.943 290 R CB 0.494 30.794 30.300 0.000 0.000 1.237 290 R HN -0.020 nan 8.270 nan 0.000 0.459 291 Y N 0.605 120.969 120.300 0.106 0.000 2.326 291 Y HA 0.478 5.026 4.550 -0.005 0.000 0.337 291 Y C 0.170 176.076 175.900 0.009 0.000 1.023 291 Y CA -0.264 57.898 58.100 0.104 0.000 1.143 291 Y CB 2.081 40.630 38.460 0.148 0.000 1.183 291 Y HN 0.509 nan 8.280 nan 0.000 0.485 292 V N -0.280 119.693 119.914 0.097 0.000 3.040 292 V HA 0.758 4.875 4.120 -0.004 0.000 0.312 292 V C -0.150 175.944 176.094 -0.001 0.000 1.115 292 V CA -1.291 61.015 62.300 0.011 0.000 0.998 292 V CB 1.531 33.315 31.823 -0.065 0.000 1.042 292 V HN 0.719 nan 8.190 nan 0.000 0.433 293 S N 2.227 117.903 115.700 -0.040 0.000 2.603 293 S HA 0.317 4.784 4.470 -0.004 0.000 0.268 293 S C 0.848 175.394 174.600 -0.089 0.000 1.317 293 S CA -0.135 58.028 58.200 -0.060 0.000 1.012 293 S CB 0.974 64.121 63.200 -0.089 0.000 0.926 293 S HN 0.851 nan 8.310 nan 0.000 0.539 294 M N 1.274 120.820 119.600 -0.091 0.000 2.149 294 M HA -0.037 4.440 4.480 -0.004 0.000 0.261 294 M C 2.272 178.448 176.300 -0.206 0.000 1.064 294 M CA 1.552 56.779 55.300 -0.122 0.000 1.102 294 M CB -0.904 31.633 32.600 -0.106 0.000 1.369 294 M HN 0.907 nan 8.290 nan 0.000 0.408 295 R N -1.101 119.286 120.500 -0.188 0.000 2.105 295 R HA -0.132 4.206 4.340 -0.004 0.000 0.239 295 R C 1.984 178.176 176.300 -0.180 0.000 1.135 295 R CA 1.864 57.847 56.100 -0.194 0.000 0.967 295 R CB -0.209 29.995 30.300 -0.160 0.000 0.861 295 R HN 0.358 nan 8.270 nan 0.000 0.442 296 S N 0.716 116.326 115.700 -0.151 0.000 2.383 296 S HA -0.061 4.406 4.470 -0.004 0.000 0.227 296 S C 1.817 176.345 174.600 -0.120 0.000 1.026 296 S CA 0.829 58.951 58.200 -0.129 0.000 0.981 296 S CB -0.094 63.039 63.200 -0.111 0.000 0.818 296 S HN 0.292 nan 8.310 nan 0.000 0.472 297 L N 0.928 122.068 121.223 -0.137 0.000 2.046 297 L HA -0.105 4.232 4.340 -0.004 0.000 0.208 297 L C 2.113 178.945 176.870 -0.065 0.000 1.077 297 L CA 1.183 55.978 54.840 -0.074 0.000 0.747 297 L CB -0.502 41.553 42.059 -0.007 0.000 0.896 297 L HN 0.332 nan 8.230 nan 0.000 0.432 298 I N -0.463 119.885 120.570 -0.371 0.000 2.202 298 I HA -0.305 3.862 4.170 -0.004 0.000 0.242 298 I C 2.527 178.575 176.117 -0.115 0.000 1.091 298 I CA 1.260 62.276 61.300 -0.473 0.000 1.368 298 I CB -0.338 37.281 38.000 -0.635 0.000 1.058 298 I HN 0.173 nan 8.210 nan 0.000 0.410 299 K N 0.600 120.937 120.400 -0.105 0.000 2.059 299 K HA -0.219 4.098 4.320 -0.004 0.000 0.212 299 K C 2.143 178.764 176.600 0.036 0.000 1.050 299 K CA 1.796 58.060 56.287 -0.037 0.000 0.927 299 K CB -0.245 32.211 32.500 -0.073 0.000 0.714 299 K HN 0.296 nan 8.250 nan 0.000 0.447 300 M N 0.035 119.659 119.600 0.039 0.000 2.296 300 M HA -0.147 4.330 4.480 -0.004 0.000 0.265 300 M C 1.988 178.383 176.300 0.159 0.000 1.064 300 M CA 1.216 56.578 55.300 0.102 0.000 1.109 300 M CB -0.029 32.612 32.600 0.068 0.000 1.396 300 M HN 0.066 nan 8.290 nan 0.000 0.430 301 E N 0.898 121.198 120.200 0.166 0.000 2.170 301 E HA -0.018 4.329 4.350 -0.004 0.000 0.191 301 E C 1.772 178.479 176.600 0.179 0.000 0.981 301 E CA 0.836 57.355 56.400 0.199 0.000 0.830 301 E CB -0.132 29.749 29.700 0.303 0.000 0.775 301 E HN 0.444 nan 8.360 nan 0.000 0.470 302 L N -0.213 121.104 121.223 0.157 0.000 2.093 302 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 302 L C 2.376 179.347 176.870 0.168 0.000 1.085 302 L CA 1.439 56.366 54.840 0.145 0.000 0.755 302 L CB -0.476 41.647 42.059 0.107 0.000 0.904 302 L HN 0.274 nan 8.230 nan 0.000 0.435 303 H N 0.423 119.536 119.070 0.071 0.000 2.423 303 H HA -0.109 4.444 4.556 -0.005 0.000 0.297 303 H C 2.201 177.575 175.328 0.077 0.000 1.075 303 H CA 1.454 57.541 56.048 0.064 0.000 1.342 303 H CB 0.191 29.980 29.762 0.045 0.000 1.395 303 H HN 0.089 nan 8.280 nan 0.000 0.530 304 K N -0.542 119.888 120.400 0.050 0.000 2.097 304 K HA -0.099 4.218 4.320 -0.004 0.000 0.205 304 K C 1.945 178.574 176.600 0.048 0.000 1.050 304 K CA 1.088 57.394 56.287 0.032 0.000 0.938 304 K CB -0.112 32.493 32.500 0.175 0.000 0.718 304 K HN 0.207 nan 8.250 nan 0.000 0.442 305 L N 1.665 122.963 121.223 0.126 0.000 2.156 305 L HA -0.099 4.238 4.340 -0.004 0.000 0.208 305 L C 1.740 178.626 176.870 0.026 0.000 1.095 305 L CA 1.704 56.628 54.840 0.139 0.000 0.770 305 L CB -0.178 41.980 42.059 0.166 0.000 0.914 305 L HN 0.113 nan 8.230 nan 0.000 0.439 306 E N -0.491 119.713 120.200 0.007 0.000 2.051 306 E HA -0.232 4.116 4.350 -0.004 0.000 0.192 306 E C 2.118 178.660 176.600 -0.098 0.000 0.991 306 E CA 1.308 57.704 56.400 -0.007 0.000 0.799 306 E CB -0.032 29.710 29.700 0.070 0.000 0.748 306 E HN 0.470 nan 8.360 nan 0.000 0.449 307 K N -0.286 119.995 120.400 -0.198 0.000 2.097 307 K HA -0.200 4.117 4.320 -0.004 0.000 0.206 307 K C 2.172 178.645 176.600 -0.212 0.000 1.049 307 K CA 1.378 57.532 56.287 -0.221 0.000 0.933 307 K CB -0.227 32.101 32.500 -0.287 0.000 0.717 307 K HN 0.184 nan 8.250 nan 0.000 0.442 308 H N 1.069 119.917 119.070 -0.369 0.000 2.321 308 H HA -0.048 4.505 4.556 -0.005 0.000 0.300 308 H C 1.871 176.967 175.328 -0.387 0.000 1.087 308 H CA 1.568 57.306 56.048 -0.518 0.000 1.319 308 H CB -0.181 29.039 29.762 -0.904 0.000 1.379 308 H HN 0.023 nan 8.280 nan 0.000 0.501 309 L N 0.556 121.558 121.223 -0.369 0.000 2.079 309 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 309 L C 2.224 178.910 176.870 -0.307 0.000 1.081 309 L CA 1.584 56.112 54.840 -0.520 0.000 0.752 309 L CB -0.382 41.488 42.059 -0.315 0.000 0.896 309 L HN 0.550 nan 8.230 nan 0.000 0.433 310 I N -3.061 117.392 120.570 -0.195 0.000 3.812 310 I HA 0.329 4.497 4.170 -0.004 0.000 0.320 310 I C 0.840 176.889 176.117 -0.114 0.000 1.276 310 I CA 0.448 61.684 61.300 -0.107 0.000 1.164 310 I CB -0.342 37.621 38.000 -0.062 0.000 1.009 310 I HN 0.218 nan 8.210 nan 0.000 0.431 311 G N 3.185 111.875 108.800 -0.184 0.000 2.414 311 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.256 311 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.256 311 G C -0.086 174.731 174.900 -0.139 0.000 1.128 311 G CA 0.187 45.188 45.100 -0.164 0.000 0.944 311 G HN 0.871 nan 8.290 nan 0.000 0.500 312 E N -1.402 118.696 120.200 -0.170 0.000 3.601 312 E HA 0.434 4.781 4.350 -0.004 0.000 0.142 312 E C -0.075 176.447 176.600 -0.131 0.000 0.966 312 E CA 0.106 56.433 56.400 -0.122 0.000 1.527 312 E CB -0.142 29.508 29.700 -0.083 0.000 1.089 312 E HN 1.196 nan 8.360 nan 0.000 0.383 313 Q N -0.398 119.295 119.800 -0.178 0.000 2.689 313 Q HA 0.064 4.401 4.340 -0.004 0.000 0.311 313 Q C -0.190 175.718 176.000 -0.154 0.000 0.789 313 Q CA 1.068 56.742 55.803 -0.214 0.000 1.002 313 Q CB -0.709 27.929 28.738 -0.166 0.000 1.209 313 Q HN 0.895 nan 8.270 nan 0.000 0.494 314 V N -1.660 118.223 119.914 -0.051 0.000 0.691 314 V HA -0.238 3.879 4.120 -0.004 0.000 0.092 314 V C 0.982 177.171 176.094 0.159 0.000 0.770 314 V CA 2.231 64.565 62.300 0.057 0.000 3.097 314 V CB -2.539 29.314 31.823 0.050 0.000 0.182 314 V HN 2.674 nan 8.190 nan 0.000 0.067 315 F N 0.000 119.959 119.950 0.015 0.000 2.286 315 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 315 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 315 F CB 0.000 38.960 39.000 -0.067 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574