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 1cf2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MKAVAINGYG TVGKRVADAI AQQDDMKVIG VSKTRPDFEA RMALKKGYDL DATA SEQUENCE YVAIPERVKL FEKAGIEVAG TVDDMLDEAD IVIDCTPEGI GAKNLKMYKE DATA SEQUENCE KGIKAIFQGG EKHEDIGLSF NSLSNYEESY GKDYTRVVSC NTTGLCRTLK DATA SEQUENCE PLHDSFGIKK VRAVIVRRGA DPAQVSKGPI NAIIPNPPKL PSHHGPDVKT DATA SEQUENCE VLDINIDTMA VIVPTTLMHQ HNVMVEVEET PTVDDIIDVF EDTPRVILIS DATA SEQUENCE AEDGLTSTAE IMEYAKELGR SRNDLFEIPV WRESITVVDN EIYYMQAVHQ DATA SEQUENCE ESDIVPENVD AVRAILEMEE DKYKSINKTN KAMNIL 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 1.402 121.785 120.400 -0.027 0.000 2.322 2 K HA 0.652 4.978 4.320 0.009 0.000 0.283 2 K C -0.605 175.968 176.600 -0.046 0.000 1.042 2 K CA -0.093 56.168 56.287 -0.043 0.000 0.958 2 K CB 1.190 33.658 32.500 -0.053 0.000 0.984 2 K HN 0.761 nan 8.250 nan 0.000 0.473 3 A N 3.402 126.189 122.820 -0.054 0.000 2.302 3 A HA 0.390 4.715 4.320 0.009 0.000 0.295 3 A C -0.236 177.297 177.584 -0.085 0.000 1.235 3 A CA -0.617 51.386 52.037 -0.057 0.000 0.876 3 A CB 0.285 19.253 19.000 -0.053 0.000 1.133 3 A HN 0.373 nan 8.150 nan 0.000 0.533 4 V N 2.246 122.108 119.914 -0.087 0.000 2.459 4 V HA 0.672 4.797 4.120 0.009 0.000 0.295 4 V C 0.568 176.579 176.094 -0.138 0.000 1.029 4 V CA -0.308 61.920 62.300 -0.120 0.000 0.874 4 V CB 1.465 33.220 31.823 -0.114 0.000 0.985 4 V HN 1.091 nan 8.190 nan 0.000 0.438 5 A N 5.737 128.454 122.820 -0.172 0.000 2.324 5 A HA 0.851 5.177 4.320 0.009 0.000 0.330 5 A C -0.732 176.742 177.584 -0.184 0.000 1.165 5 A CA -0.538 51.386 52.037 -0.187 0.000 0.813 5 A CB 0.743 19.608 19.000 -0.225 0.000 1.197 5 A HN 0.610 nan 8.150 nan 0.000 0.484 6 I N 2.849 123.326 120.570 -0.155 0.000 2.359 6 I HA 0.207 4.382 4.170 0.009 0.000 0.284 6 I C -0.310 175.768 176.117 -0.064 0.000 1.018 6 I CA -0.547 60.686 61.300 -0.113 0.000 1.173 6 I CB 0.876 38.827 38.000 -0.081 0.000 1.326 6 I HN 0.641 nan 8.210 nan 0.000 0.462 7 N N 5.182 123.844 118.700 -0.064 0.000 2.437 7 N HA 0.514 5.259 4.740 0.009 0.000 0.243 7 N C 0.211 175.741 175.510 0.033 0.000 1.041 7 N CA 0.220 53.269 53.050 -0.003 0.000 0.940 7 N CB 0.824 39.334 38.487 0.038 0.000 1.133 7 N HN 0.841 nan 8.380 nan 0.000 0.506 8 G N 3.329 112.168 108.800 0.065 0.000 2.788 8 G HA2 -0.216 3.750 3.960 0.009 0.000 0.301 8 G HA3 -0.216 3.750 3.960 0.009 0.000 0.301 8 G C -0.855 174.111 174.900 0.110 0.000 1.000 8 G CA -0.740 44.409 45.100 0.081 0.000 1.267 8 G HN 0.587 nan 8.290 nan 0.000 0.578 9 Y N 2.616 122.912 120.300 -0.008 0.000 2.851 9 Y HA 0.480 5.035 4.550 0.009 0.000 0.369 9 Y C 1.133 177.026 175.900 -0.012 0.000 1.226 9 Y CA 0.521 58.611 58.100 -0.016 0.000 1.949 9 Y CB -0.285 38.170 38.460 -0.008 0.000 2.059 9 Y HN 0.627 nan 8.280 nan 0.000 0.420 10 G N 0.082 108.823 108.800 -0.098 0.000 3.019 10 G HA2 0.070 4.035 3.960 0.009 0.000 0.152 10 G HA3 0.070 4.035 3.960 0.009 0.000 0.152 10 G C 0.876 175.679 174.900 -0.163 0.000 1.320 10 G CA 0.150 45.180 45.100 -0.117 0.000 1.013 10 G HN 0.226 nan 8.290 nan 0.000 0.593 11 T N 0.010 114.512 114.554 -0.086 0.000 2.684 11 T HA -0.141 4.214 4.350 0.009 0.000 0.267 11 T C 2.435 177.090 174.700 -0.074 0.000 1.036 11 T CA 1.729 63.786 62.100 -0.072 0.000 1.148 11 T CB -0.282 68.568 68.868 -0.030 0.000 0.863 11 T HN 0.086 nan 8.240 nan 0.000 0.436 12 V N 1.002 120.885 119.914 -0.052 0.000 2.379 12 V HA 0.055 4.180 4.120 0.009 0.000 0.243 12 V C 2.907 178.969 176.094 -0.054 0.000 1.035 12 V CA 1.719 63.999 62.300 -0.032 0.000 1.035 12 V CB -1.319 30.503 31.823 -0.001 0.000 0.673 12 V HN 0.572 nan 8.190 nan 0.000 0.457 13 G N 1.293 110.050 108.800 -0.072 0.000 2.440 13 G HA2 -0.305 3.661 3.960 0.009 0.000 0.218 13 G HA3 -0.305 3.661 3.960 0.009 0.000 0.218 13 G C 1.534 176.347 174.900 -0.146 0.000 1.154 13 G CA 1.249 46.306 45.100 -0.072 0.000 0.767 13 G HN 0.648 nan 8.290 nan 0.000 0.552 14 K N 0.222 120.379 120.400 -0.405 0.000 2.211 14 K HA 0.027 4.353 4.320 0.009 0.000 0.203 14 K C 2.387 178.911 176.600 -0.127 0.000 1.050 14 K CA 0.801 56.734 56.287 -0.589 0.000 0.945 14 K CB -0.225 31.699 32.500 -0.960 0.000 0.732 14 K HN 0.218 nan 8.250 nan 0.000 0.451 15 R N 0.844 121.304 120.500 -0.067 0.000 2.075 15 R HA 0.006 4.351 4.340 0.009 0.000 0.226 15 R C 2.379 178.710 176.300 0.051 0.000 1.114 15 R CA 1.101 57.227 56.100 0.044 0.000 0.972 15 R CB -0.306 30.038 30.300 0.073 0.000 0.869 15 R HN 0.008 nan 8.270 nan 0.000 0.437 16 V N 1.285 121.204 119.914 0.009 0.000 2.358 16 V HA -0.230 3.895 4.120 0.009 0.000 0.246 16 V C 2.482 178.564 176.094 -0.019 0.000 1.047 16 V CA 1.872 64.166 62.300 -0.009 0.000 1.035 16 V CB -0.746 31.058 31.823 -0.031 0.000 0.658 16 V HN 0.380 nan 8.190 nan 0.000 0.452 17 A N 0.409 123.215 122.820 -0.024 0.000 1.884 17 A HA -0.322 4.004 4.320 0.009 0.000 0.219 17 A C 1.987 179.597 177.584 0.043 0.000 1.197 17 A CA 2.436 54.422 52.037 -0.086 0.000 0.637 17 A CB -0.764 18.148 19.000 -0.147 0.000 0.827 17 A HN 0.558 nan 8.150 nan 0.000 0.450 18 D N -0.283 120.210 120.400 0.154 0.000 2.144 18 D HA 0.026 4.671 4.640 0.009 0.000 0.200 18 D C 2.191 178.549 176.300 0.097 0.000 0.978 18 D CA 1.397 55.515 54.000 0.197 0.000 0.833 18 D CB -0.480 40.438 40.800 0.197 0.000 0.961 18 D HN 0.456 nan 8.370 nan 0.000 0.470 19 A N 1.158 124.001 122.820 0.039 0.000 1.898 19 A HA -0.124 4.201 4.320 0.009 0.000 0.216 19 A C 2.160 179.731 177.584 -0.020 0.000 1.181 19 A CA 0.747 52.767 52.037 -0.029 0.000 0.620 19 A CB -0.425 18.523 19.000 -0.087 0.000 0.819 19 A HN 0.098 nan 8.150 nan 0.000 0.442 20 I N 0.163 120.724 120.570 -0.014 0.000 2.179 20 I HA -0.245 3.930 4.170 0.009 0.000 0.242 20 I C 2.896 179.021 176.117 0.013 0.000 1.088 20 I CA 1.554 62.843 61.300 -0.018 0.000 1.357 20 I CB -1.683 36.293 38.000 -0.040 0.000 1.051 20 I HN 0.356 nan 8.210 nan 0.000 0.409 21 A N 0.196 123.050 122.820 0.058 0.000 2.019 21 A HA -0.212 4.113 4.320 0.009 0.000 0.219 21 A C 2.207 179.827 177.584 0.061 0.000 1.164 21 A CA 1.238 53.333 52.037 0.096 0.000 0.644 21 A CB -0.613 18.510 19.000 0.205 0.000 0.805 21 A HN 0.535 nan 8.150 nan 0.000 0.449 22 Q N -0.382 119.443 119.800 0.042 0.000 2.369 22 Q HA -0.046 4.299 4.340 0.009 0.000 0.206 22 Q C 0.224 176.229 176.000 0.009 0.000 0.963 22 Q CA 0.266 56.082 55.803 0.022 0.000 0.894 22 Q CB 0.013 28.756 28.738 0.007 0.000 0.965 22 Q HN 0.593 nan 8.270 nan 0.000 0.475 23 Q N 1.010 120.813 119.800 0.005 0.000 2.421 23 Q HA -0.048 4.297 4.340 0.009 0.000 0.255 23 Q C 0.411 176.415 176.000 0.006 0.000 1.013 23 Q CA 0.426 56.229 55.803 0.000 0.000 0.895 23 Q CB 0.615 29.349 28.738 -0.005 0.000 1.271 23 Q HN 0.296 nan 8.270 nan 0.000 0.460 24 D N -0.518 119.886 120.400 0.006 0.000 2.349 24 D HA -0.100 4.545 4.640 0.009 0.000 0.215 24 D C 0.159 176.463 176.300 0.006 0.000 1.016 24 D CA 0.456 54.460 54.000 0.007 0.000 0.870 24 D CB 0.170 40.975 40.800 0.008 0.000 0.917 24 D HN 0.492 nan 8.370 nan 0.000 0.524 25 D N -0.478 119.925 120.400 0.004 0.000 2.535 25 D HA 0.180 4.826 4.640 0.009 0.000 0.229 25 D C 0.169 176.466 176.300 -0.006 0.000 1.238 25 D CA -0.297 53.704 54.000 0.002 0.000 0.824 25 D CB -0.069 40.735 40.800 0.006 0.000 1.045 25 D HN 0.207 nan 8.370 nan 0.000 0.500 26 M N 0.096 119.693 119.600 -0.006 0.000 2.578 26 M HA 0.413 4.899 4.480 0.009 0.000 0.276 26 M C -1.455 174.843 176.300 -0.003 0.000 1.245 26 M CA -0.706 54.586 55.300 -0.014 0.000 0.871 26 M CB 3.429 36.014 32.600 -0.024 0.000 1.722 26 M HN -0.127 nan 8.290 nan 0.000 0.473 27 K N -0.129 120.267 120.400 -0.007 0.000 2.536 27 K HA 0.787 5.112 4.320 0.009 0.000 0.269 27 K C -1.627 174.974 176.600 0.003 0.000 0.965 27 K CA -1.045 55.252 56.287 0.016 0.000 0.860 27 K CB 2.050 34.566 32.500 0.027 0.000 1.423 27 K HN 0.392 nan 8.250 nan 0.000 0.438 28 V N 3.053 122.989 119.914 0.036 0.000 2.406 28 V HA 0.124 4.249 4.120 0.009 0.000 0.272 28 V C 0.725 176.838 176.094 0.032 0.000 1.043 28 V CA -0.491 61.799 62.300 -0.017 0.000 0.915 28 V CB 0.434 32.186 31.823 -0.118 0.000 0.988 28 V HN 0.819 nan 8.190 nan 0.000 0.466 29 I N 1.692 122.256 120.570 -0.009 0.000 3.956 29 I HA 0.728 4.903 4.170 0.009 0.000 0.333 29 I C 0.811 176.974 176.117 0.077 0.000 1.302 29 I CA 0.089 61.408 61.300 0.032 0.000 1.122 29 I CB 0.010 38.008 38.000 -0.003 0.000 1.013 29 I HN 0.592 nan 8.210 nan 0.000 0.405 30 G N 0.408 109.219 108.800 0.019 0.000 2.404 30 G HA2 0.515 4.480 3.960 0.009 0.000 0.298 30 G HA3 0.515 4.480 3.960 0.009 0.000 0.298 30 G C -1.497 173.374 174.900 -0.048 0.000 1.577 30 G CA -0.151 45.014 45.100 0.108 0.000 0.847 30 G HN 0.614 nan 8.290 nan 0.000 0.598 31 V N -1.309 118.584 119.914 -0.036 0.000 2.962 31 V HA 0.991 5.116 4.120 0.009 0.000 0.313 31 V C 0.015 176.098 176.094 -0.018 0.000 1.099 31 V CA -0.224 62.008 62.300 -0.113 0.000 0.971 31 V CB 1.642 33.262 31.823 -0.338 0.000 1.028 31 V HN 1.916 nan 8.190 nan 0.000 0.430 32 S N 2.449 118.164 115.700 0.025 0.000 2.566 32 S HA 0.844 5.319 4.470 0.009 0.000 0.298 32 S C -0.831 173.817 174.600 0.080 0.000 1.083 32 S CA -0.882 57.345 58.200 0.045 0.000 0.978 32 S CB 2.220 65.447 63.200 0.045 0.000 1.073 32 S HN 0.908 nan 8.310 nan 0.000 0.491 33 K N 0.374 120.811 120.400 0.062 0.000 2.466 33 K HA 0.541 4.866 4.320 0.009 0.000 0.260 33 K C 0.519 177.237 176.600 0.198 0.000 1.011 33 K CA -0.404 55.981 56.287 0.164 0.000 0.871 33 K CB 1.760 34.422 32.500 0.271 0.000 1.404 33 K HN 0.864 nan 8.250 nan 0.000 0.450 34 T N -2.591 112.111 114.554 0.247 0.000 2.969 34 T HA 0.141 4.497 4.350 0.009 0.000 0.250 34 T C 0.461 175.366 174.700 0.342 0.000 1.021 34 T CA -0.122 62.132 62.100 0.256 0.000 1.003 34 T CB 0.321 69.275 68.868 0.143 0.000 1.040 34 T HN 0.602 nan 8.240 nan 0.000 0.492 35 R N 1.167 121.814 120.500 0.245 0.000 2.686 35 R HA 0.531 4.876 4.340 0.009 0.000 0.283 35 R C -3.245 172.874 176.300 -0.301 0.000 0.978 35 R CA -2.251 53.811 56.100 -0.064 0.000 0.897 35 R CB 1.058 31.331 30.300 -0.046 0.000 1.192 35 R HN -0.077 nan 8.270 nan 0.000 0.457 36 P HA 0.088 nan 4.420 nan 0.000 0.252 36 P C -1.343 175.812 177.300 -0.241 0.000 1.727 36 P CA 0.120 62.787 63.100 -0.721 0.000 1.134 36 P CB 0.461 31.596 31.700 -0.943 0.000 1.876 37 D N 1.693 122.036 120.400 -0.095 0.000 2.666 37 D HA 0.127 4.772 4.640 0.009 0.000 0.252 37 D C 1.141 177.481 176.300 0.067 0.000 1.143 37 D CA -0.912 53.096 54.000 0.014 0.000 1.096 37 D CB -0.244 40.569 40.800 0.023 0.000 1.260 37 D HN 0.137 nan 8.370 nan 0.000 0.633 38 F N -0.480 119.492 119.950 0.037 0.000 2.234 38 F HA 0.138 4.670 4.527 0.009 0.000 0.299 38 F C 1.653 177.512 175.800 0.099 0.000 1.087 38 F CA 0.960 58.992 58.000 0.055 0.000 1.340 38 F CB -0.718 38.308 39.000 0.043 0.000 1.031 38 F HN 0.236 nan 8.300 nan 0.000 0.500 39 E N 1.230 121.011 120.200 -0.697 0.000 2.106 39 E HA -0.109 4.246 4.350 0.009 0.000 0.192 39 E C 2.514 179.145 176.600 0.053 0.000 0.984 39 E CA 0.925 57.111 56.400 -0.357 0.000 0.806 39 E CB -0.386 29.057 29.700 -0.428 0.000 0.750 39 E HN 0.543 nan 8.360 nan 0.000 0.458 40 A N 1.895 124.745 122.820 0.050 0.000 1.883 40 A HA -0.223 4.102 4.320 0.009 0.000 0.217 40 A C 2.118 179.756 177.584 0.090 0.000 1.186 40 A CA 1.447 53.557 52.037 0.122 0.000 0.624 40 A CB -0.440 18.698 19.000 0.229 0.000 0.822 40 A HN 0.092 nan 8.150 nan 0.000 0.444 41 R N -1.315 119.240 120.500 0.091 0.000 2.092 41 R HA -0.032 4.313 4.340 0.009 0.000 0.231 41 R C 2.070 178.423 176.300 0.088 0.000 1.119 41 R CA 1.413 57.566 56.100 0.089 0.000 0.970 41 R CB -0.315 30.048 30.300 0.105 0.000 0.864 41 R HN 0.412 nan 8.270 nan 0.000 0.440 42 M N 0.132 119.806 119.600 0.124 0.000 2.296 42 M HA -0.017 4.468 4.480 0.009 0.000 0.265 42 M C 2.336 178.707 176.300 0.118 0.000 1.064 42 M CA 1.140 56.523 55.300 0.139 0.000 1.109 42 M CB -0.860 31.858 32.600 0.197 0.000 1.396 42 M HN 0.171 nan 8.290 nan 0.000 0.430 43 A N 0.618 123.495 122.820 0.094 0.000 1.902 43 A HA -0.116 4.210 4.320 0.009 0.000 0.217 43 A C 2.282 179.839 177.584 -0.044 0.000 1.181 43 A CA 1.238 53.257 52.037 -0.029 0.000 0.623 43 A CB -0.851 17.913 19.000 -0.394 0.000 0.818 43 A HN 0.482 nan 8.150 nan 0.000 0.443 44 L N -0.745 120.458 121.223 -0.033 0.000 2.093 44 L HA -0.164 4.181 4.340 0.009 0.000 0.208 44 L C 2.364 179.197 176.870 -0.062 0.000 1.085 44 L CA 1.422 56.235 54.840 -0.045 0.000 0.755 44 L CB -0.460 41.586 42.059 -0.022 0.000 0.904 44 L HN 0.329 nan 8.230 nan 0.000 0.435 45 K N 0.430 120.807 120.400 -0.039 0.000 2.365 45 K HA -0.080 4.245 4.320 0.009 0.000 0.199 45 K C 1.525 178.063 176.600 -0.102 0.000 1.045 45 K CA 0.737 56.998 56.287 -0.044 0.000 0.962 45 K CB 0.055 32.555 32.500 0.001 0.000 0.759 45 K HN 0.359 nan 8.250 nan 0.000 0.469 46 K N -0.261 120.026 120.400 -0.188 0.000 2.404 46 K HA 0.066 4.391 4.320 0.009 0.000 0.194 46 K C 0.852 177.116 176.600 -0.560 0.000 1.023 46 K CA 0.566 56.633 56.287 -0.366 0.000 1.094 46 K CB 0.787 33.016 32.500 -0.453 0.000 0.841 46 K HN 0.287 nan 8.250 nan 0.000 0.523 47 G N 1.242 109.828 108.800 -0.356 0.000 2.176 47 G HA2 -0.258 3.708 3.960 0.009 0.000 0.253 47 G HA3 -0.258 3.708 3.960 0.009 0.000 0.253 47 G C -0.261 174.529 174.900 -0.183 0.000 0.979 47 G CA -0.165 44.786 45.100 -0.249 0.000 0.641 47 G HN 0.186 nan 8.290 nan 0.000 0.530 48 Y N 1.471 121.740 120.300 -0.051 0.000 2.304 48 Y HA 0.513 5.069 4.550 0.009 0.000 0.327 48 Y C 0.725 176.570 175.900 -0.091 0.000 1.209 48 Y CA -1.556 56.502 58.100 -0.070 0.000 1.299 48 Y CB 0.513 38.897 38.460 -0.128 0.000 1.249 48 Y HN 0.009 nan 8.280 nan 0.000 0.519 49 D N 2.065 122.532 120.400 0.111 0.000 2.351 49 D HA 0.192 4.837 4.640 0.009 0.000 0.251 49 D C -0.817 175.431 176.300 -0.087 0.000 1.137 49 D CA -0.257 53.722 54.000 -0.036 0.000 0.879 49 D CB 1.155 41.948 40.800 -0.012 0.000 1.181 49 D HN 0.296 nan 8.370 nan 0.000 0.448 50 L N 4.111 125.191 121.223 -0.240 0.000 2.282 50 L HA 0.338 4.683 4.340 0.009 0.000 0.288 50 L C -1.459 175.151 176.870 -0.434 0.000 1.033 50 L CA -0.400 54.298 54.840 -0.238 0.000 0.807 50 L CB 0.383 42.326 42.059 -0.193 0.000 1.209 50 L HN 0.235 nan 8.230 nan 0.000 0.423 51 Y N 3.358 123.545 120.300 -0.189 0.000 2.446 51 Y HA 0.631 5.187 4.550 0.009 0.000 0.338 51 Y C -0.125 175.616 175.900 -0.265 0.000 1.055 51 Y CA -0.804 57.179 58.100 -0.195 0.000 1.101 51 Y CB 2.017 40.402 38.460 -0.125 0.000 1.221 51 Y HN 0.265 nan 8.280 nan 0.000 0.460 52 V N 2.950 122.771 119.914 -0.156 0.000 2.427 52 V HA 0.335 4.460 4.120 0.009 0.000 0.286 52 V C 0.864 176.923 176.094 -0.058 0.000 1.034 52 V CA -0.227 61.922 62.300 -0.252 0.000 0.893 52 V CB 1.077 32.653 31.823 -0.412 0.000 0.982 52 V HN 1.100 nan 8.190 nan 0.000 0.452 53 A N 5.755 128.570 122.820 -0.009 0.000 1.896 53 A HA -0.113 4.213 4.320 0.009 0.000 0.220 53 A C 0.888 178.484 177.584 0.021 0.000 1.206 53 A CA 2.237 54.289 52.037 0.025 0.000 0.647 53 A CB -0.510 18.520 19.000 0.049 0.000 0.828 53 A HN 0.922 nan 8.150 nan 0.000 0.455 54 I N -6.362 114.224 120.570 0.026 0.000 2.689 54 I HA 0.492 4.667 4.170 0.009 0.000 0.299 54 I C -2.514 173.617 176.117 0.023 0.000 1.059 54 I CA -2.642 58.672 61.300 0.023 0.000 1.055 54 I CB 1.733 39.750 38.000 0.028 0.000 1.243 54 I HN -0.159 nan 8.210 nan 0.000 0.425 55 P HA -0.228 nan 4.420 nan 0.000 0.217 55 P C 1.068 178.385 177.300 0.028 0.000 1.151 55 P CA 1.682 64.793 63.100 0.017 0.000 0.849 55 P CB -0.006 31.703 31.700 0.014 0.000 0.787 56 E N -0.929 119.292 120.200 0.034 0.000 2.478 56 E HA -0.104 4.252 4.350 0.009 0.000 0.198 56 E C 1.307 177.946 176.600 0.064 0.000 1.046 56 E CA 0.463 56.887 56.400 0.041 0.000 0.870 56 E CB -0.314 29.405 29.700 0.033 0.000 0.818 56 E HN 0.152 nan 8.360 nan 0.000 0.527 57 R N 0.612 121.165 120.500 0.088 0.000 2.312 57 R HA 0.155 4.500 4.340 0.009 0.000 0.205 57 R C 2.047 178.482 176.300 0.224 0.000 0.904 57 R CA 0.101 56.298 56.100 0.161 0.000 1.052 57 R CB -0.237 30.192 30.300 0.214 0.000 1.014 57 R HN 0.100 nan 8.270 nan 0.000 0.503 58 V N 2.676 122.659 119.914 0.115 0.000 2.392 58 V HA -0.287 3.838 4.120 0.009 0.000 0.249 58 V C 2.410 178.597 176.094 0.154 0.000 1.059 58 V CA 2.179 64.531 62.300 0.086 0.000 1.051 58 V CB -0.437 31.392 31.823 0.009 0.000 0.658 58 V HN 0.400 nan 8.190 nan 0.000 0.455 59 K N -0.441 120.030 120.400 0.118 0.000 2.288 59 K HA -0.107 4.219 4.320 0.009 0.000 0.201 59 K C 2.030 178.691 176.600 0.101 0.000 1.048 59 K CA 1.065 57.408 56.287 0.094 0.000 0.956 59 K CB -0.288 32.246 32.500 0.057 0.000 0.746 59 K HN 0.299 nan 8.250 nan 0.000 0.461 60 L N 0.906 122.206 121.223 0.130 0.000 2.056 60 L HA -0.002 4.343 4.340 0.009 0.000 0.207 60 L C 2.002 178.865 176.870 -0.012 0.000 1.078 60 L CA 1.509 56.368 54.840 0.032 0.000 0.749 60 L CB -0.672 41.384 42.059 -0.005 0.000 0.901 60 L HN 0.054 nan 8.230 nan 0.000 0.433 61 F N 0.005 119.956 119.950 0.001 0.000 2.146 61 F HA -0.148 4.384 4.527 0.009 0.000 0.298 61 F C 2.434 178.231 175.800 -0.006 0.000 1.096 61 F CA 1.171 59.169 58.000 -0.003 0.000 1.275 61 F CB -0.600 38.393 39.000 -0.013 0.000 1.008 61 F HN 0.160 nan 8.300 nan 0.000 0.480 62 E N 0.527 120.837 120.200 0.183 0.000 2.058 62 E HA -0.260 4.095 4.350 0.009 0.000 0.194 62 E C 2.127 178.759 176.600 0.053 0.000 0.997 62 E CA 1.599 58.054 56.400 0.092 0.000 0.801 62 E CB -0.307 29.432 29.700 0.066 0.000 0.746 62 E HN 0.447 nan 8.360 nan 0.000 0.450 63 K N 0.618 121.042 120.400 0.039 0.000 2.288 63 K HA 0.036 4.362 4.320 0.009 0.000 0.201 63 K C 1.751 178.352 176.600 0.001 0.000 1.048 63 K CA 1.151 57.447 56.287 0.015 0.000 0.956 63 K CB 0.115 32.620 32.500 0.008 0.000 0.746 63 K HN 0.033 nan 8.250 nan 0.000 0.461 64 A N 1.049 123.863 122.820 -0.011 0.000 2.251 64 A HA 0.280 4.605 4.320 0.009 0.000 0.209 64 A C 1.378 178.964 177.584 0.003 0.000 1.187 64 A CA 0.419 52.440 52.037 -0.026 0.000 0.823 64 A CB -0.492 18.455 19.000 -0.088 0.000 0.846 64 A HN 0.595 nan 8.150 nan 0.000 0.486 65 G N -0.627 108.187 108.800 0.023 0.000 2.147 65 G HA2 -0.225 3.740 3.960 0.009 0.000 0.244 65 G HA3 -0.225 3.740 3.960 0.009 0.000 0.244 65 G C -0.030 174.898 174.900 0.045 0.000 1.005 65 G CA 0.384 45.501 45.100 0.029 0.000 0.713 65 G HN 0.513 nan 8.290 nan 0.000 0.515 66 I N 0.988 121.606 120.570 0.079 0.000 2.330 66 I HA 0.322 4.497 4.170 0.009 0.000 0.289 66 I C 0.587 176.769 176.117 0.108 0.000 1.001 66 I CA -0.793 60.577 61.300 0.116 0.000 1.193 66 I CB 1.407 39.529 38.000 0.203 0.000 1.345 66 I HN 0.372 nan 8.210 nan 0.000 0.461 67 E N 7.017 127.241 120.200 0.040 0.000 2.257 67 E HA 0.325 4.680 4.350 0.009 0.000 0.278 67 E C -1.361 175.198 176.600 -0.069 0.000 1.049 67 E CA -0.386 56.008 56.400 -0.009 0.000 0.876 67 E CB 1.178 30.863 29.700 -0.026 0.000 1.035 67 E HN 0.345 nan 8.360 nan 0.000 0.419 68 V N 3.873 123.721 119.914 -0.110 0.000 2.630 68 V HA 0.454 4.579 4.120 0.009 0.000 0.305 68 V C 0.719 176.649 176.094 -0.273 0.000 1.046 68 V CA 0.122 62.280 62.300 -0.236 0.000 0.934 68 V CB 1.555 33.215 31.823 -0.273 0.000 1.003 68 V HN 0.949 nan 8.190 nan 0.000 0.451 69 A N 2.586 125.123 122.820 -0.471 0.000 2.220 69 A HA 0.714 5.040 4.320 0.009 0.000 0.211 69 A C 0.908 178.254 177.584 -0.398 0.000 1.176 69 A CA 0.872 52.602 52.037 -0.511 0.000 0.834 69 A CB -0.092 18.402 19.000 -0.843 0.000 0.868 69 A HN 1.535 nan 8.150 nan 0.000 0.488 70 G N -1.554 107.057 108.800 -0.316 0.000 2.356 70 G HA2 0.399 4.364 3.960 0.009 0.000 0.266 70 G HA3 0.399 4.364 3.960 0.009 0.000 0.266 70 G C -0.183 174.776 174.900 0.099 0.000 1.312 70 G CA 0.087 45.184 45.100 -0.005 0.000 0.922 70 G HN 0.887 nan 8.290 nan 0.000 0.480 71 T N -2.317 112.337 114.554 0.167 0.000 2.910 71 T HA 0.605 4.960 4.350 0.009 0.000 0.279 71 T C 1.460 176.234 174.700 0.124 0.000 0.989 71 T CA 0.376 62.541 62.100 0.109 0.000 0.968 71 T CB 1.379 70.273 68.868 0.044 0.000 1.135 71 T HN 0.999 nan 8.240 nan 0.000 0.562 72 V N 0.849 120.786 119.914 0.039 0.000 2.332 72 V HA -0.149 3.976 4.120 0.009 0.000 0.248 72 V C 2.553 178.610 176.094 -0.062 0.000 1.055 72 V CA 2.541 64.825 62.300 -0.027 0.000 1.038 72 V CB -1.121 30.705 31.823 0.006 0.000 0.651 72 V HN 1.099 nan 8.190 nan 0.000 0.450 73 D N -0.166 120.223 120.400 -0.019 0.000 2.133 73 D HA -0.226 4.419 4.640 0.009 0.000 0.195 73 D C 1.769 178.040 176.300 -0.048 0.000 0.997 73 D CA 1.688 55.676 54.000 -0.020 0.000 0.840 73 D CB -0.068 40.732 40.800 -0.001 0.000 0.947 73 D HN 0.456 nan 8.370 nan 0.000 0.452 74 D N -0.244 120.137 120.400 -0.032 0.000 2.097 74 D HA -0.170 4.475 4.640 0.009 0.000 0.197 74 D C 2.088 178.260 176.300 -0.213 0.000 0.984 74 D CA 0.631 54.616 54.000 -0.025 0.000 0.826 74 D CB -0.482 40.406 40.800 0.148 0.000 0.973 74 D HN 0.348 nan 8.370 nan 0.000 0.460 75 M N 0.510 119.750 119.600 -0.600 0.000 2.089 75 M HA -0.212 4.273 4.480 0.009 0.000 0.257 75 M C 2.073 178.098 176.300 -0.458 0.000 1.071 75 M CA 1.460 56.130 55.300 -1.050 0.000 1.096 75 M CB -0.088 31.810 32.600 -1.171 0.000 1.330 75 M HN -0.028 nan 8.290 nan 0.000 0.403 76 L N -0.314 120.741 121.223 -0.281 0.000 2.083 76 L HA -0.242 4.103 4.340 0.009 0.000 0.209 76 L C 1.925 178.716 176.870 -0.130 0.000 1.083 76 L CA 1.022 55.760 54.840 -0.171 0.000 0.752 76 L CB -1.095 40.917 42.059 -0.078 0.000 0.899 76 L HN 0.310 nan 8.230 nan 0.000 0.433 77 D N 0.073 120.407 120.400 -0.110 0.000 2.221 77 D HA -0.159 4.487 4.640 0.009 0.000 0.204 77 D C 1.935 178.190 176.300 -0.076 0.000 0.982 77 D CA 1.026 54.983 54.000 -0.072 0.000 0.857 77 D CB -0.020 40.752 40.800 -0.046 0.000 0.934 77 D HN 0.363 nan 8.370 nan 0.000 0.475 78 E N -0.042 120.096 120.200 -0.104 0.000 2.478 78 E HA 0.189 4.544 4.350 0.009 0.000 0.194 78 E C 0.566 177.111 176.600 -0.092 0.000 1.045 78 E CA -0.005 56.347 56.400 -0.081 0.000 0.868 78 E CB 0.389 30.047 29.700 -0.071 0.000 0.885 78 E HN 0.127 nan 8.360 nan 0.000 0.505 79 A N 0.880 123.628 122.820 -0.120 0.000 2.320 79 A HA 0.341 4.667 4.320 0.009 0.000 0.334 79 A C 0.364 177.879 177.584 -0.115 0.000 1.147 79 A CA -0.589 51.374 52.037 -0.124 0.000 0.820 79 A CB 0.975 19.875 19.000 -0.166 0.000 1.218 79 A HN -0.184 nan 8.150 nan 0.000 0.482 80 D N -0.117 120.215 120.400 -0.114 0.000 2.327 80 D HA 0.174 4.820 4.640 0.009 0.000 0.205 80 D C 0.063 176.276 176.300 -0.146 0.000 0.989 80 D CA 1.153 55.085 54.000 -0.114 0.000 0.873 80 D CB 0.550 41.291 40.800 -0.098 0.000 0.955 80 D HN 0.472 nan 8.370 nan 0.000 0.515 81 I N 0.091 120.560 120.570 -0.169 0.000 2.842 81 I HA 0.214 4.389 4.170 0.009 0.000 0.297 81 I C -1.977 173.988 176.117 -0.254 0.000 1.380 81 I CA -0.825 60.346 61.300 -0.214 0.000 1.018 81 I CB 2.738 40.615 38.000 -0.206 0.000 1.311 81 I HN -0.368 nan 8.210 nan 0.000 0.439 82 V N 7.778 127.483 119.914 -0.348 0.000 2.555 82 V HA 0.593 4.718 4.120 0.009 0.000 0.302 82 V C -0.676 175.159 176.094 -0.432 0.000 1.038 82 V CA -0.429 61.626 62.300 -0.408 0.000 0.887 82 V CB 1.860 33.347 31.823 -0.561 0.000 0.991 82 V HN 0.515 nan 8.190 nan 0.000 0.434 83 I N 6.119 126.495 120.570 -0.324 0.000 2.328 83 I HA 0.373 4.549 4.170 0.009 0.000 0.287 83 I C -0.351 175.617 176.117 -0.247 0.000 1.012 83 I CA -0.369 60.760 61.300 -0.285 0.000 1.195 83 I CB 1.330 39.213 38.000 -0.195 0.000 1.350 83 I HN 0.556 nan 8.210 nan 0.000 0.464 84 D N 6.450 126.664 120.400 -0.310 0.000 2.316 84 D HA 0.194 4.839 4.640 0.009 0.000 0.245 84 D C -0.427 175.842 176.300 -0.052 0.000 1.171 84 D CA -0.192 53.706 54.000 -0.169 0.000 0.856 84 D CB 1.354 41.996 40.800 -0.262 0.000 1.090 84 D HN 0.566 nan 8.370 nan 0.000 0.476 85 C N 3.766 123.066 119.300 -0.000 0.000 2.778 85 C HA 0.185 4.650 4.460 0.009 0.000 0.252 85 C C 0.847 175.865 174.990 0.046 0.000 1.693 85 C CA -0.595 58.437 59.018 0.023 0.000 1.724 85 C CB -1.132 26.608 27.740 -0.001 0.000 3.153 85 C HN 0.649 nan 8.230 nan 0.000 0.493 86 T N -0.657 113.939 114.554 0.070 0.000 2.849 86 T HA 0.480 4.835 4.350 0.009 0.000 0.284 86 T C -2.495 172.245 174.700 0.067 0.000 1.004 86 T CA -1.000 61.142 62.100 0.071 0.000 1.021 86 T CB 0.355 69.271 68.868 0.081 0.000 1.013 86 T HN 0.076 nan 8.240 nan 0.000 0.527 87 P HA 0.167 nan 4.420 nan 0.000 0.270 87 P C -0.306 177.019 177.300 0.041 0.000 1.223 87 P CA -0.406 62.720 63.100 0.043 0.000 0.785 87 P CB 0.101 31.822 31.700 0.034 0.000 0.923 88 E N 0.694 120.914 120.200 0.032 0.000 2.694 88 E HA 0.151 4.506 4.350 0.009 0.000 0.250 88 E C 1.186 177.787 176.600 0.003 0.000 0.963 88 E CA 1.115 57.526 56.400 0.018 0.000 0.949 88 E CB -0.575 29.127 29.700 0.004 0.000 0.911 88 E HN 0.789 nan 8.360 nan 0.000 0.500 89 G N 3.449 112.245 108.800 -0.007 0.000 2.308 89 G HA2 -0.275 3.691 3.960 0.009 0.000 0.221 89 G HA3 -0.275 3.691 3.960 0.009 0.000 0.221 89 G C 0.875 175.761 174.900 -0.022 0.000 1.032 89 G CA 0.063 45.146 45.100 -0.028 0.000 0.623 89 G HN 0.493 nan 8.290 nan 0.000 0.506 90 I N 2.287 122.861 120.570 0.006 0.000 2.353 90 I HA 0.030 4.205 4.170 0.009 0.000 0.248 90 I C 3.002 179.137 176.117 0.029 0.000 1.119 90 I CA 1.967 63.273 61.300 0.010 0.000 1.417 90 I CB -1.785 36.231 38.000 0.027 0.000 1.078 90 I HN 0.308 nan 8.210 nan 0.000 0.421 91 G N 1.225 110.082 108.800 0.095 0.000 2.476 91 G HA2 -0.272 3.694 3.960 0.009 0.000 0.218 91 G HA3 -0.272 3.694 3.960 0.009 0.000 0.218 91 G C 1.886 176.816 174.900 0.049 0.000 1.164 91 G CA 1.245 46.499 45.100 0.257 0.000 0.768 91 G HN 0.477 nan 8.290 nan 0.000 0.560 92 A N 0.835 123.570 122.820 -0.141 0.000 1.908 92 A HA -0.084 4.241 4.320 0.009 0.000 0.218 92 A C 2.331 179.804 177.584 -0.186 0.000 1.181 92 A CA 2.120 54.010 52.037 -0.245 0.000 0.627 92 A CB -0.392 18.492 19.000 -0.195 0.000 0.818 92 A HN 0.416 nan 8.150 nan 0.000 0.445 93 K N -0.440 119.884 120.400 -0.127 0.000 2.057 93 K HA -0.113 4.213 4.320 0.009 0.000 0.207 93 K C 1.515 178.006 176.600 -0.181 0.000 1.049 93 K CA 1.324 57.536 56.287 -0.126 0.000 0.931 93 K CB -0.281 32.168 32.500 -0.085 0.000 0.714 93 K HN 0.398 nan 8.250 nan 0.000 0.440 94 N N 1.402 119.978 118.700 -0.207 0.000 2.381 94 N HA -0.128 4.617 4.740 0.009 0.000 0.182 94 N C 1.702 176.757 175.510 -0.759 0.000 1.025 94 N CA 0.541 53.306 53.050 -0.476 0.000 0.888 94 N CB -0.219 37.992 38.487 -0.460 0.000 0.965 94 N HN 0.066 nan 8.380 nan 0.000 0.438 95 L N 1.937 122.935 121.223 -0.375 0.000 2.013 95 L HA -0.183 4.162 4.340 0.009 0.000 0.212 95 L C 1.905 178.611 176.870 -0.273 0.000 1.073 95 L CA 1.790 56.462 54.840 -0.281 0.000 0.753 95 L CB -0.471 41.390 42.059 -0.330 0.000 0.890 95 L HN 0.000 nan 8.230 nan 0.000 0.432 96 K N -0.759 119.503 120.400 -0.229 0.000 2.015 96 K HA -0.295 4.030 4.320 0.009 0.000 0.216 96 K C 2.151 178.681 176.600 -0.117 0.000 1.052 96 K CA 2.386 58.586 56.287 -0.145 0.000 0.937 96 K CB -0.568 31.858 32.500 -0.123 0.000 0.719 96 K HN 0.505 nan 8.250 nan 0.000 0.446 97 M N 0.294 119.781 119.600 -0.188 0.000 2.149 97 M HA -0.210 4.275 4.480 0.009 0.000 0.261 97 M C 1.730 178.037 176.300 0.011 0.000 1.064 97 M CA 1.696 56.925 55.300 -0.117 0.000 1.102 97 M CB -0.168 32.329 32.600 -0.172 0.000 1.369 97 M HN 0.051 nan 8.290 nan 0.000 0.408 98 Y N 1.029 121.344 120.300 0.024 0.000 2.224 98 Y HA -0.138 4.417 4.550 0.008 0.000 0.289 98 Y C 2.330 178.307 175.900 0.128 0.000 1.146 98 Y CA 1.245 59.391 58.100 0.077 0.000 1.182 98 Y CB -1.175 37.365 38.460 0.134 0.000 0.983 98 Y HN 0.289 nan 8.280 nan 0.000 0.524 99 K N 0.359 120.898 120.400 0.232 0.000 2.002 99 K HA -0.183 4.143 4.320 0.009 0.000 0.209 99 K C 1.951 178.621 176.600 0.117 0.000 1.048 99 K CA 1.721 58.125 56.287 0.195 0.000 0.930 99 K CB -0.261 32.303 32.500 0.107 0.000 0.714 99 K HN 0.404 nan 8.250 nan 0.000 0.438 100 E N 0.776 121.017 120.200 0.068 0.000 2.097 100 E HA -0.197 4.158 4.350 0.009 0.000 0.196 100 E C 1.917 178.548 176.600 0.051 0.000 1.000 100 E CA 1.022 57.448 56.400 0.043 0.000 0.804 100 E CB 0.044 29.755 29.700 0.018 0.000 0.740 100 E HN 0.144 nan 8.360 nan 0.000 0.454 101 K N -0.781 119.663 120.400 0.074 0.000 2.296 101 K HA -0.029 4.297 4.320 0.009 0.000 0.200 101 K C 1.505 178.135 176.600 0.050 0.000 1.048 101 K CA 0.858 57.180 56.287 0.057 0.000 0.966 101 K CB 0.496 33.040 32.500 0.073 0.000 0.754 101 K HN 0.343 nan 8.250 nan 0.000 0.466 102 G N 1.891 110.740 108.800 0.083 0.000 2.205 102 G HA2 -0.288 3.677 3.960 0.009 0.000 0.261 102 G HA3 -0.288 3.677 3.960 0.009 0.000 0.261 102 G C 0.358 175.292 174.900 0.057 0.000 0.980 102 G CA 0.324 45.465 45.100 0.068 0.000 0.632 102 G HN 0.385 nan 8.290 nan 0.000 0.533 103 I N 1.306 121.913 120.570 0.063 0.000 2.754 103 I HA 0.316 4.492 4.170 0.009 0.000 0.285 103 I C 0.850 176.940 176.117 -0.046 0.000 1.166 103 I CA -0.207 61.076 61.300 -0.027 0.000 1.417 103 I CB 0.342 38.298 38.000 -0.073 0.000 1.382 103 I HN 0.097 nan 8.210 nan 0.000 0.588 104 K N 5.791 126.077 120.400 -0.190 0.000 2.237 104 K HA 0.599 4.924 4.320 0.009 0.000 0.270 104 K C -0.695 175.765 176.600 -0.234 0.000 1.015 104 K CA -0.411 55.674 56.287 -0.337 0.000 0.949 104 K CB 1.117 33.416 32.500 -0.334 0.000 0.976 104 K HN 0.686 nan 8.250 nan 0.000 0.472 105 A N 2.609 125.360 122.820 -0.114 0.000 2.572 105 A HA 0.618 4.943 4.320 0.009 0.000 0.295 105 A C -1.205 176.311 177.584 -0.114 0.000 1.072 105 A CA -0.803 51.127 52.037 -0.179 0.000 0.691 105 A CB 0.921 19.740 19.000 -0.301 0.000 1.291 105 A HN 0.632 nan 8.150 nan 0.000 0.404 106 I N 1.065 121.424 120.570 -0.352 0.000 2.404 106 I HA 0.571 4.746 4.170 0.009 0.000 0.293 106 I C -1.079 174.797 176.117 -0.401 0.000 0.992 106 I CA -0.264 60.889 61.300 -0.244 0.000 1.149 106 I CB 1.542 39.402 38.000 -0.234 0.000 1.315 106 I HN 0.573 nan 8.210 nan 0.000 0.446 107 F N 3.022 122.983 119.950 0.018 0.000 2.575 107 F HA 0.520 5.052 4.527 0.009 0.000 0.330 107 F C 0.267 176.088 175.800 0.036 0.000 1.056 107 F CA -0.791 57.231 58.000 0.037 0.000 0.964 107 F CB 1.073 40.100 39.000 0.045 0.000 1.258 107 F HN 0.293 nan 8.300 nan 0.000 0.484 108 Q N 0.048 119.992 119.800 0.240 0.000 2.180 108 Q HA 0.322 4.667 4.340 0.009 0.000 0.241 108 Q C 1.248 177.340 176.000 0.154 0.000 0.970 108 Q CA -0.143 55.754 55.803 0.156 0.000 0.919 108 Q CB 0.915 29.719 28.738 0.109 0.000 1.222 108 Q HN 0.888 nan 8.270 nan 0.000 0.482 109 G N 0.255 109.134 108.800 0.132 0.000 2.501 109 G HA2 -0.213 3.753 3.960 0.009 0.000 0.220 109 G HA3 -0.213 3.753 3.960 0.009 0.000 0.220 109 G C 1.127 176.080 174.900 0.088 0.000 1.114 109 G CA 0.893 46.066 45.100 0.121 0.000 0.757 109 G HN 0.661 nan 8.290 nan 0.000 0.559 110 G N -0.020 108.825 108.800 0.075 0.000 2.443 110 G HA2 0.007 3.972 3.960 0.009 0.000 0.219 110 G HA3 0.007 3.972 3.960 0.009 0.000 0.219 110 G C 0.744 175.650 174.900 0.009 0.000 1.131 110 G CA 0.052 45.174 45.100 0.037 0.000 0.775 110 G HN 0.338 nan 8.290 nan 0.000 0.547 111 E N 0.776 120.992 120.200 0.027 0.000 2.390 111 E HA 0.211 4.566 4.350 0.009 0.000 0.261 111 E C 0.021 176.603 176.600 -0.030 0.000 1.076 111 E CA 0.006 56.392 56.400 -0.022 0.000 0.905 111 E CB 0.837 30.507 29.700 -0.051 0.000 0.984 111 E HN 0.242 nan 8.360 nan 0.000 0.427 112 K N 1.184 121.546 120.400 -0.064 0.000 2.249 112 K HA 0.029 4.355 4.320 0.009 0.000 0.280 112 K C 1.036 177.628 176.600 -0.013 0.000 1.033 112 K CA -0.179 56.088 56.287 -0.034 0.000 0.946 112 K CB 0.579 33.047 32.500 -0.054 0.000 1.005 112 K HN 0.495 nan 8.250 nan 0.000 0.469 113 H N 3.164 122.209 119.070 -0.042 0.000 2.387 113 H HA -0.196 4.366 4.556 0.009 0.000 0.299 113 H C 1.705 177.008 175.328 -0.043 0.000 1.099 113 H CA 2.508 58.541 56.048 -0.025 0.000 1.315 113 H CB 0.357 30.119 29.762 -0.000 0.000 1.380 113 H HN 0.797 nan 8.280 nan 0.000 0.513 114 E N -0.400 119.777 120.200 -0.038 0.000 2.153 114 E HA -0.184 4.172 4.350 0.009 0.000 0.194 114 E C 1.182 177.686 176.600 -0.161 0.000 0.988 114 E CA 1.460 57.803 56.400 -0.096 0.000 0.811 114 E CB -0.048 29.640 29.700 -0.020 0.000 0.746 114 E HN 0.525 nan 8.360 nan 0.000 0.466 115 D N 0.461 120.759 120.400 -0.171 0.000 2.277 115 D HA -0.030 4.615 4.640 0.009 0.000 0.208 115 D C 1.765 177.892 176.300 -0.288 0.000 0.962 115 D CA 0.568 54.441 54.000 -0.212 0.000 0.865 115 D CB 0.192 40.862 40.800 -0.216 0.000 0.939 115 D HN 0.292 nan 8.370 nan 0.000 0.510 116 I N -0.752 119.630 120.570 -0.313 0.000 3.081 116 I HA 0.146 4.321 4.170 0.009 0.000 0.274 116 I C 2.072 178.064 176.117 -0.209 0.000 1.178 116 I CA 0.795 61.907 61.300 -0.313 0.000 1.460 116 I CB -0.672 37.155 38.000 -0.289 0.000 1.137 116 I HN 0.116 nan 8.210 nan 0.000 0.443 117 G N 1.182 109.784 108.800 -0.330 0.000 2.268 117 G HA2 -0.247 3.719 3.960 0.009 0.000 0.240 117 G HA3 -0.247 3.719 3.960 0.009 0.000 0.240 117 G C 0.077 174.790 174.900 -0.312 0.000 1.010 117 G CA 0.421 45.337 45.100 -0.306 0.000 0.618 117 G HN 0.305 nan 8.290 nan 0.000 0.516 118 L N 0.776 121.882 121.223 -0.196 0.000 2.434 118 L HA 0.887 5.232 4.340 0.009 0.000 0.260 118 L C -0.474 176.514 176.870 0.197 0.000 0.983 118 L CA -0.450 54.429 54.840 0.064 0.000 0.820 118 L CB 2.261 44.379 42.059 0.099 0.000 1.361 118 L HN 0.177 nan 8.230 nan 0.000 0.410 119 S N 2.370 118.275 115.700 0.342 0.000 2.599 119 S HA 0.775 5.250 4.470 0.009 0.000 0.294 119 S C -1.587 173.189 174.600 0.293 0.000 1.094 119 S CA -0.358 58.035 58.200 0.321 0.000 0.931 119 S CB 1.711 65.096 63.200 0.307 0.000 1.093 119 S HN 0.501 nan 8.310 nan 0.000 0.488 120 F N 2.200 122.211 119.950 0.102 0.000 2.578 120 F HA 0.606 5.139 4.527 0.010 0.000 0.311 120 F C -0.931 174.913 175.800 0.073 0.000 1.094 120 F CA -0.463 57.580 58.000 0.071 0.000 0.923 120 F CB 1.411 40.439 39.000 0.047 0.000 1.230 120 F HN 0.561 nan 8.300 nan 0.000 0.450 121 N N 3.145 121.456 118.700 -0.648 0.000 2.478 121 N HA 0.113 4.859 4.740 0.009 0.000 0.291 121 N C 0.173 175.214 175.510 -0.781 0.000 1.090 121 N CA 0.335 53.097 53.050 -0.480 0.000 0.911 121 N CB 2.171 40.571 38.487 -0.145 0.000 1.546 121 N HN 0.785 nan 8.380 nan 0.000 0.500 122 S N 3.493 118.862 115.700 -0.552 0.000 2.359 122 S HA -0.218 4.258 4.470 0.009 0.000 0.223 122 S C 1.764 176.265 174.600 -0.164 0.000 1.039 122 S CA 1.013 59.075 58.200 -0.229 0.000 1.042 122 S CB -0.336 62.937 63.200 0.122 0.000 0.915 122 S HN 0.538 nan 8.310 nan 0.000 0.439 123 L N 2.161 123.306 121.223 -0.131 0.000 2.109 123 L HA 0.098 4.443 4.340 0.009 0.000 0.207 123 L C 2.622 179.428 176.870 -0.107 0.000 1.086 123 L CA 1.965 56.730 54.840 -0.125 0.000 0.760 123 L CB -0.657 41.381 42.059 -0.036 0.000 0.910 123 L HN 0.658 nan 8.230 nan 0.000 0.437 124 S N -0.823 114.817 115.700 -0.099 0.000 2.470 124 S HA 0.058 4.533 4.470 0.009 0.000 0.222 124 S C 0.964 175.524 174.600 -0.067 0.000 1.024 124 S CA 0.387 58.552 58.200 -0.058 0.000 0.931 124 S CB -0.271 62.915 63.200 -0.025 0.000 0.791 124 S HN 0.645 nan 8.310 nan 0.000 0.513 125 N N -0.450 118.170 118.700 -0.134 0.000 2.527 125 N HA 0.046 4.791 4.740 0.009 0.000 0.279 125 N C 0.132 175.590 175.510 -0.088 0.000 1.571 125 N CA -0.554 52.450 53.050 -0.076 0.000 0.858 125 N CB -1.102 37.358 38.487 -0.044 0.000 1.422 125 N HN 0.247 nan 8.380 nan 0.000 0.491 126 Y N 2.193 122.345 120.300 -0.248 0.000 2.069 126 Y HA -0.255 4.300 4.550 0.008 0.000 0.278 126 Y C 1.487 177.444 175.900 0.095 0.000 1.175 126 Y CA 2.485 60.520 58.100 -0.109 0.000 1.134 126 Y CB 0.071 38.482 38.460 -0.082 0.000 0.965 126 Y HN 0.203 nan 8.280 nan 0.000 0.498 127 E N 0.358 120.732 120.200 0.290 0.000 2.267 127 E HA -0.202 4.153 4.350 0.009 0.000 0.197 127 E C 1.741 178.434 176.600 0.155 0.000 0.998 127 E CA 1.618 58.148 56.400 0.217 0.000 0.830 127 E CB -0.262 29.509 29.700 0.119 0.000 0.751 127 E HN 0.660 nan 8.360 nan 0.000 0.491 128 E N -0.188 120.081 120.200 0.115 0.000 2.478 128 E HA 0.025 4.380 4.350 0.009 0.000 0.198 128 E C 0.982 177.654 176.600 0.120 0.000 1.046 128 E CA 0.416 56.881 56.400 0.109 0.000 0.870 128 E CB 0.186 29.942 29.700 0.093 0.000 0.818 128 E HN 0.047 nan 8.360 nan 0.000 0.527 129 S N -0.111 115.666 115.700 0.128 0.000 2.539 129 S HA 0.028 4.503 4.470 0.009 0.000 0.221 129 S C -0.014 174.585 174.600 -0.001 0.000 0.987 129 S CA -0.510 57.738 58.200 0.080 0.000 0.929 129 S CB 0.086 63.374 63.200 0.148 0.000 0.832 129 S HN 0.286 nan 8.310 nan 0.000 0.492 130 Y N 2.802 123.063 120.300 -0.066 0.000 2.729 130 Y HA 0.304 4.860 4.550 0.009 0.000 0.331 130 Y C 1.349 177.226 175.900 -0.038 0.000 1.208 130 Y CA 0.803 58.867 58.100 -0.060 0.000 1.521 130 Y CB -0.160 38.312 38.460 0.021 0.000 1.233 130 Y HN 0.328 nan 8.280 nan 0.000 0.539 131 G N 3.963 112.376 108.800 -0.645 0.000 2.186 131 G HA2 -0.307 3.658 3.960 0.009 0.000 0.266 131 G HA3 -0.307 3.658 3.960 0.009 0.000 0.266 131 G C 0.592 175.363 174.900 -0.215 0.000 0.982 131 G CA 0.457 45.305 45.100 -0.420 0.000 0.670 131 G HN 0.502 nan 8.290 nan 0.000 0.533 132 K N -0.053 120.249 120.400 -0.163 0.000 2.273 132 K HA 0.374 4.699 4.320 0.009 0.000 0.240 132 K C 1.004 177.485 176.600 -0.198 0.000 1.056 132 K CA -0.161 56.052 56.287 -0.123 0.000 0.910 132 K CB 0.256 32.724 32.500 -0.054 0.000 1.196 132 K HN 0.021 nan 8.250 nan 0.000 0.509 133 D N -0.824 119.437 120.400 -0.232 0.000 2.414 133 D HA 0.035 4.680 4.640 0.009 0.000 0.237 133 D C -0.123 175.789 176.300 -0.648 0.000 0.975 133 D CA 1.306 55.011 54.000 -0.491 0.000 0.917 133 D CB 0.146 40.602 40.800 -0.573 0.000 1.061 133 D HN 0.279 nan 8.370 nan 0.000 0.480 134 Y N -0.666 119.649 120.300 0.025 0.000 2.442 134 Y HA 0.543 5.098 4.550 0.008 0.000 0.344 134 Y C -0.050 175.905 175.900 0.091 0.000 0.976 134 Y CA -0.841 57.320 58.100 0.102 0.000 1.040 134 Y CB 2.460 41.035 38.460 0.192 0.000 1.228 134 Y HN -0.370 nan 8.280 nan 0.000 0.451 135 T N 2.967 117.695 114.554 0.291 0.000 2.923 135 T HA 0.431 4.786 4.350 0.009 0.000 0.311 135 T C -1.564 173.289 174.700 0.255 0.000 1.183 135 T CA -0.850 61.370 62.100 0.201 0.000 1.020 135 T CB 1.195 70.115 68.868 0.088 0.000 1.165 135 T HN 0.692 nan 8.240 nan 0.000 0.482 136 R N 3.860 124.505 120.500 0.243 0.000 2.215 136 R HA 0.568 4.913 4.340 0.009 0.000 0.337 136 R C -0.749 175.698 176.300 0.245 0.000 1.010 136 R CA -0.449 55.800 56.100 0.249 0.000 0.871 136 R CB 0.466 30.882 30.300 0.194 0.000 1.134 136 R HN 0.482 nan 8.270 nan 0.000 0.477 137 V N 6.399 126.437 119.914 0.207 0.000 2.485 137 V HA -0.021 4.105 4.120 0.009 0.000 0.287 137 V C 0.878 177.099 176.094 0.211 0.000 1.022 137 V CA -0.190 62.256 62.300 0.243 0.000 1.067 137 V CB 0.781 32.704 31.823 0.167 0.000 0.967 137 V HN 0.589 nan 8.190 nan 0.000 0.479 138 V N 3.692 123.732 119.914 0.208 0.000 3.139 138 V HA 0.360 4.486 4.120 0.009 0.000 0.307 138 V C 0.891 177.074 176.094 0.148 0.000 1.095 138 V CA -0.105 62.291 62.300 0.160 0.000 1.160 138 V CB 0.803 32.703 31.823 0.128 0.000 1.003 138 V HN 1.029 nan 8.190 nan 0.000 0.489 139 S N 2.685 118.468 115.700 0.139 0.000 2.592 139 S HA -0.027 4.448 4.470 0.009 0.000 0.256 139 S C 1.496 176.186 174.600 0.150 0.000 1.369 139 S CA 0.017 58.302 58.200 0.142 0.000 0.984 139 S CB 0.052 63.343 63.200 0.152 0.000 0.919 139 S HN 1.637 nan 8.310 nan 0.000 0.576 140 C N 0.589 119.986 119.300 0.161 0.000 2.413 140 C HA -0.079 4.387 4.460 0.009 0.000 0.277 140 C C 2.549 177.663 174.990 0.207 0.000 1.228 140 C CA 1.064 60.190 59.018 0.179 0.000 1.731 140 C CB -2.092 25.783 27.740 0.226 0.000 2.042 140 C HN 0.885 nan 8.230 nan 0.000 0.468 141 N N 1.219 120.040 118.700 0.201 0.000 2.188 141 N HA -0.078 4.667 4.740 0.009 0.000 0.184 141 N C 1.857 177.480 175.510 0.189 0.000 1.018 141 N CA 2.093 55.274 53.050 0.218 0.000 0.858 141 N CB -0.687 37.839 38.487 0.065 0.000 0.989 141 N HN 0.637 nan 8.380 nan 0.000 0.426 142 T N 0.038 114.682 114.554 0.150 0.000 2.821 142 T HA -0.054 4.301 4.350 0.009 0.000 0.267 142 T C 1.906 176.675 174.700 0.115 0.000 1.046 142 T CA 1.301 63.466 62.100 0.107 0.000 1.139 142 T CB -0.426 68.496 68.868 0.089 0.000 0.871 142 T HN 0.258 nan 8.240 nan 0.000 0.454 143 T N 1.274 115.908 114.554 0.134 0.000 2.708 143 T HA -0.043 4.313 4.350 0.009 0.000 0.266 143 T C 2.298 177.080 174.700 0.138 0.000 1.037 143 T CA 1.367 63.544 62.100 0.127 0.000 1.146 143 T CB -0.863 68.087 68.868 0.136 0.000 0.865 143 T HN 0.516 nan 8.240 nan 0.000 0.435 144 G N 1.277 110.185 108.800 0.180 0.000 2.446 144 G HA2 -0.153 3.812 3.960 0.009 0.000 0.217 144 G HA3 -0.153 3.812 3.960 0.009 0.000 0.217 144 G C 1.500 176.541 174.900 0.235 0.000 1.168 144 G CA 0.622 45.842 45.100 0.199 0.000 0.771 144 G HN 0.441 nan 8.290 nan 0.000 0.551 145 L N -0.009 121.360 121.223 0.243 0.000 2.056 145 L HA -0.092 4.254 4.340 0.009 0.000 0.207 145 L C 3.055 180.008 176.870 0.139 0.000 1.078 145 L CA 0.790 55.729 54.840 0.165 0.000 0.749 145 L CB -0.555 41.525 42.059 0.035 0.000 0.901 145 L HN 0.237 nan 8.230 nan 0.000 0.433 146 C N -0.451 118.913 119.300 0.107 0.000 2.425 146 C HA -0.116 4.349 4.460 0.009 0.000 0.277 146 C C 2.917 177.966 174.990 0.098 0.000 1.280 146 C CA 0.366 59.437 59.018 0.088 0.000 1.744 146 C CB -1.030 26.744 27.740 0.058 0.000 1.989 146 C HN 0.413 nan 8.230 nan 0.000 0.491 147 R N 0.868 121.425 120.500 0.096 0.000 2.105 147 R HA -0.135 4.210 4.340 0.009 0.000 0.239 147 R C 2.131 178.479 176.300 0.081 0.000 1.135 147 R CA 2.211 58.358 56.100 0.079 0.000 0.967 147 R CB -1.142 29.195 30.300 0.062 0.000 0.861 147 R HN 0.776 nan 8.270 nan 0.000 0.442 148 T N -2.554 112.060 114.554 0.099 0.000 3.015 148 T HA 0.189 4.544 4.350 0.009 0.000 0.250 148 T C 2.061 176.946 174.700 0.308 0.000 1.057 148 T CA -0.099 62.069 62.100 0.112 0.000 1.066 148 T CB -0.050 68.759 68.868 -0.099 0.000 0.959 148 T HN 0.039 nan 8.240 nan 0.000 0.488 149 L N 0.436 121.816 121.223 0.262 0.000 2.131 149 L HA 0.202 4.547 4.340 0.009 0.000 0.206 149 L C 2.738 179.735 176.870 0.212 0.000 1.087 149 L CA 0.863 55.857 54.840 0.257 0.000 0.767 149 L CB -0.400 41.769 42.059 0.183 0.000 0.917 149 L HN 0.190 nan 8.230 nan 0.000 0.441 150 K N 1.173 121.672 120.400 0.165 0.000 2.009 150 K HA -0.131 4.194 4.320 0.009 0.000 0.210 150 K C -0.686 176.003 176.600 0.148 0.000 1.049 150 K CA 1.687 58.063 56.287 0.147 0.000 0.929 150 K CB -1.436 31.122 32.500 0.097 0.000 0.714 150 K HN 0.086 nan 8.250 nan 0.000 0.440 151 P HA -0.131 nan 4.420 nan 0.000 0.218 151 P C 1.318 178.635 177.300 0.028 0.000 1.148 151 P CA 1.281 64.435 63.100 0.090 0.000 0.822 151 P CB -0.042 31.753 31.700 0.158 0.000 0.784 152 L N -1.634 119.683 121.223 0.157 0.000 2.056 152 L HA -0.176 4.169 4.340 0.009 0.000 0.207 152 L C 2.782 179.745 176.870 0.155 0.000 1.078 152 L CA 1.476 56.431 54.840 0.193 0.000 0.749 152 L CB -1.052 41.214 42.059 0.345 0.000 0.901 152 L HN 0.060 nan 8.230 nan 0.000 0.433 153 H N 0.439 119.548 119.070 0.065 0.000 2.326 153 H HA -0.171 4.389 4.556 0.006 0.000 0.301 153 H C 1.875 177.185 175.328 -0.031 0.000 1.081 153 H CA 1.832 57.906 56.048 0.042 0.000 1.334 153 H CB -0.061 29.731 29.762 0.049 0.000 1.385 153 H HN 0.212 nan 8.280 nan 0.000 0.504 154 D N -0.628 119.713 120.400 -0.100 0.000 2.104 154 D HA -0.121 4.524 4.640 0.009 0.000 0.194 154 D C 2.270 178.397 176.300 -0.289 0.000 0.994 154 D CA 1.699 55.580 54.000 -0.198 0.000 0.830 154 D CB -0.257 40.480 40.800 -0.105 0.000 0.959 154 D HN 0.352 nan 8.370 nan 0.000 0.452 155 S N -0.564 114.863 115.700 -0.454 0.000 2.406 155 S HA 0.007 4.482 4.470 0.009 0.000 0.224 155 S C 1.321 175.487 174.600 -0.724 0.000 1.030 155 S CA 0.541 58.288 58.200 -0.756 0.000 0.958 155 S CB 0.021 62.373 63.200 -1.412 0.000 0.811 155 S HN 0.195 nan 8.310 nan 0.000 0.489 156 F N 0.546 120.476 119.950 -0.033 0.000 2.746 156 F HA 0.457 4.988 4.527 0.007 0.000 0.313 156 F C 1.180 176.980 175.800 -0.000 0.000 1.095 156 F CA -0.323 57.665 58.000 -0.020 0.000 1.224 156 F CB -0.264 38.729 39.000 -0.012 0.000 1.060 156 F HN 0.178 nan 8.300 nan 0.000 0.584 157 G N 2.474 111.330 108.800 0.093 0.000 3.429 157 G HA2 -0.232 3.733 3.960 0.009 0.000 0.605 157 G HA3 -0.232 3.733 3.960 0.009 0.000 0.605 157 G C -0.482 174.592 174.900 0.291 0.000 0.973 157 G CA -0.774 44.395 45.100 0.114 0.000 0.774 157 G HN 0.236 nan 8.290 nan 0.000 0.422 158 I N 2.657 123.551 120.570 0.540 0.000 2.496 158 I HA 0.199 4.375 4.170 0.009 0.000 0.285 158 I C 1.556 177.775 176.117 0.169 0.000 1.080 158 I CA -0.092 61.373 61.300 0.276 0.000 1.404 158 I CB 1.462 39.551 38.000 0.148 0.000 1.403 158 I HN 0.704 nan 8.210 nan 0.000 0.539 159 K N 6.559 127.030 120.400 0.119 0.000 2.214 159 K HA 0.147 4.472 4.320 0.009 0.000 0.201 159 K C 0.334 176.966 176.600 0.053 0.000 1.049 159 K CA 0.643 56.978 56.287 0.080 0.000 0.978 159 K CB 0.548 33.091 32.500 0.072 0.000 0.842 159 K HN 0.569 nan 8.250 nan 0.000 0.474 160 K N 0.560 120.995 120.400 0.057 0.000 2.557 160 K HA 0.264 4.589 4.320 0.009 0.000 0.257 160 K C -2.018 174.613 176.600 0.053 0.000 0.933 160 K CA -0.716 55.595 56.287 0.041 0.000 0.820 160 K CB 2.424 34.946 32.500 0.037 0.000 1.330 160 K HN -0.091 nan 8.250 nan 0.000 0.432 161 V N 4.016 123.950 119.914 0.034 0.000 2.495 161 V HA 0.565 4.690 4.120 0.009 0.000 0.298 161 V C -0.695 175.403 176.094 0.006 0.000 1.031 161 V CA -0.759 61.563 62.300 0.036 0.000 0.871 161 V CB 1.641 33.482 31.823 0.029 0.000 0.988 161 V HN 0.702 nan 8.190 nan 0.000 0.432 162 R N 3.062 123.561 120.500 -0.002 0.000 2.393 162 R HA 0.849 5.194 4.340 0.009 0.000 0.315 162 R C -0.665 175.592 176.300 -0.072 0.000 0.952 162 R CA -0.348 55.732 56.100 -0.033 0.000 0.842 162 R CB 2.113 32.396 30.300 -0.029 0.000 1.163 162 R HN 0.830 nan 8.270 nan 0.000 0.450 163 A N 2.434 125.194 122.820 -0.100 0.000 2.455 163 A HA 0.604 4.929 4.320 0.009 0.000 0.300 163 A C -1.131 176.354 177.584 -0.165 0.000 1.040 163 A CA -0.670 51.277 52.037 -0.150 0.000 0.697 163 A CB 1.791 20.680 19.000 -0.186 0.000 1.265 163 A HN 0.413 nan 8.150 nan 0.000 0.407 164 V N 3.968 123.784 119.914 -0.164 0.000 2.378 164 V HA 0.356 4.481 4.120 0.009 0.000 0.288 164 V C -0.631 175.367 176.094 -0.161 0.000 1.016 164 V CA -0.512 61.698 62.300 -0.149 0.000 0.840 164 V CB 1.252 33.009 31.823 -0.109 0.000 0.994 164 V HN 0.695 nan 8.190 nan 0.000 0.431 165 I N 5.740 126.178 120.570 -0.220 0.000 2.315 165 I HA 0.312 4.488 4.170 0.009 0.000 0.291 165 I C 0.111 176.171 176.117 -0.094 0.000 1.006 165 I CA -0.542 60.625 61.300 -0.222 0.000 1.265 165 I CB 1.506 39.188 38.000 -0.529 0.000 1.387 165 I HN 0.237 nan 8.210 nan 0.000 0.475 166 V N 8.040 127.964 119.914 0.017 0.000 2.320 166 V HA 0.350 4.476 4.120 0.009 0.000 0.265 166 V C 0.624 176.792 176.094 0.123 0.000 1.048 166 V CA -0.742 61.587 62.300 0.048 0.000 0.865 166 V CB 0.214 32.066 31.823 0.049 0.000 1.043 166 V HN 0.618 nan 8.190 nan 0.000 0.474 167 R N 3.481 124.050 120.500 0.115 0.000 2.457 167 R HA 0.576 4.921 4.340 0.009 0.000 0.284 167 R C 0.140 176.597 176.300 0.262 0.000 1.024 167 R CA -0.978 55.283 56.100 0.269 0.000 1.025 167 R CB 1.277 31.663 30.300 0.142 0.000 1.063 167 R HN 0.760 nan 8.270 nan 0.000 0.493 168 R N 0.528 121.229 120.500 0.335 0.000 2.543 168 R HA 0.136 4.481 4.340 0.009 0.000 0.277 168 R C 0.887 177.262 176.300 0.125 0.000 1.074 168 R CA 0.318 56.488 56.100 0.116 0.000 1.076 168 R CB 0.187 30.458 30.300 -0.048 0.000 0.993 168 R HN 0.740 nan 8.270 nan 0.000 0.459 169 G N 0.930 109.778 108.800 0.081 0.000 2.403 169 G HA2 0.236 4.201 3.960 0.009 0.000 0.216 169 G HA3 0.236 4.201 3.960 0.009 0.000 0.216 169 G C -0.035 174.907 174.900 0.070 0.000 1.154 169 G CA 0.453 45.599 45.100 0.076 0.000 0.784 169 G HN 0.955 nan 8.290 nan 0.000 0.538 170 A N -0.535 122.316 122.820 0.053 0.000 2.594 170 A HA 0.527 4.852 4.320 0.009 0.000 0.296 170 A C -1.574 176.028 177.584 0.030 0.000 1.061 170 A CA -0.695 51.370 52.037 0.046 0.000 0.689 170 A CB 0.929 19.954 19.000 0.042 0.000 1.280 170 A HN 0.002 nan 8.150 nan 0.000 0.406 171 D N 2.030 122.447 120.400 0.028 0.000 2.400 171 D HA 0.214 4.859 4.640 0.009 0.000 0.238 171 D C -1.322 174.995 176.300 0.029 0.000 1.157 171 D CA -0.906 53.106 54.000 0.020 0.000 0.889 171 D CB 0.676 41.487 40.800 0.019 0.000 1.199 171 D HN 0.181 nan 8.370 nan 0.000 0.436 172 P HA -0.186 nan 4.420 nan 0.000 0.216 172 P C 0.808 178.130 177.300 0.037 0.000 1.154 172 P CA 1.872 64.991 63.100 0.032 0.000 0.865 172 P CB 0.156 31.877 31.700 0.034 0.000 0.789 173 A N -1.024 121.825 122.820 0.049 0.000 2.119 173 A HA -0.096 4.229 4.320 0.009 0.000 0.216 173 A C 1.271 178.890 177.584 0.058 0.000 1.152 173 A CA 0.550 52.625 52.037 0.064 0.000 0.708 173 A CB -0.894 18.165 19.000 0.098 0.000 0.805 173 A HN 0.257 nan 8.150 nan 0.000 0.460 174 Q N 0.795 120.624 119.800 0.047 0.000 2.534 174 Q HA 0.213 4.558 4.340 0.009 0.000 0.223 174 Q C 0.961 176.984 176.000 0.037 0.000 1.239 174 Q CA -0.026 55.803 55.803 0.044 0.000 0.936 174 Q CB 0.481 29.243 28.738 0.040 0.000 1.457 174 Q HN 0.489 nan 8.270 nan 0.000 0.547 175 V N -1.243 118.693 119.914 0.036 0.000 3.380 175 V HA -0.085 4.040 4.120 0.009 0.000 0.268 175 V C 1.451 177.561 176.094 0.026 0.000 1.168 175 V CA 1.308 63.625 62.300 0.028 0.000 1.156 175 V CB -0.010 31.828 31.823 0.025 0.000 0.785 175 V HN 0.562 nan 8.190 nan 0.000 0.487 176 S N -1.098 114.619 115.700 0.028 0.000 2.577 176 S HA 0.327 4.802 4.470 0.009 0.000 0.219 176 S C 0.523 175.138 174.600 0.025 0.000 0.962 176 S CA -0.396 57.819 58.200 0.025 0.000 0.921 176 S CB -0.326 62.889 63.200 0.025 0.000 0.789 176 S HN 0.687 nan 8.310 nan 0.000 0.497 177 K N 0.888 121.305 120.400 0.028 0.000 2.203 177 K HA 0.629 4.954 4.320 0.009 0.000 0.251 177 K C 0.366 176.983 176.600 0.029 0.000 0.944 177 K CA -0.621 55.684 56.287 0.030 0.000 0.829 177 K CB 1.869 34.390 32.500 0.035 0.000 1.125 177 K HN 0.237 nan 8.250 nan 0.000 0.430 178 G N 1.653 110.470 108.800 0.028 0.000 2.702 178 G HA2 0.487 4.452 3.960 0.009 0.000 0.254 178 G HA3 0.487 4.452 3.960 0.009 0.000 0.254 178 G C -2.469 172.451 174.900 0.034 0.000 1.380 178 G CA -0.896 44.221 45.100 0.028 0.000 1.042 178 G HN 0.367 nan 8.290 nan 0.000 0.557 179 P HA 0.370 nan 4.420 nan 0.000 0.284 179 P C 0.504 177.818 177.300 0.023 0.000 1.258 179 P CA -0.534 62.582 63.100 0.026 0.000 0.824 179 P CB 2.279 33.993 31.700 0.025 0.000 1.038 180 I N 0.707 121.288 120.570 0.019 0.000 2.406 180 I HA -0.085 4.091 4.170 0.009 0.000 0.249 180 I C 0.902 177.027 176.117 0.015 0.000 1.122 180 I CA 1.406 62.716 61.300 0.016 0.000 1.431 180 I CB -0.166 37.842 38.000 0.013 0.000 1.087 180 I HN 0.385 nan 8.210 nan 0.000 0.424 181 N N 0.821 119.529 118.700 0.014 0.000 2.732 181 N HA 0.521 5.266 4.740 0.009 0.000 0.235 181 N C -1.212 174.305 175.510 0.011 0.000 1.466 181 N CA 0.038 53.095 53.050 0.012 0.000 0.751 181 N CB 0.775 39.268 38.487 0.009 0.000 1.317 181 N HN 0.202 nan 8.380 nan 0.000 0.525 182 A N 1.041 123.869 122.820 0.014 0.000 2.586 182 A HA 0.703 5.028 4.320 0.009 0.000 0.290 182 A C -1.648 175.945 177.584 0.015 0.000 1.086 182 A CA -0.583 51.462 52.037 0.013 0.000 0.665 182 A CB 0.858 19.866 19.000 0.014 0.000 1.279 182 A HN 0.235 nan 8.150 nan 0.000 0.423 183 I N 0.891 121.468 120.570 0.013 0.000 2.436 183 I HA 0.464 4.640 4.170 0.009 0.000 0.289 183 I C -1.019 175.107 176.117 0.015 0.000 1.010 183 I CA -0.280 61.029 61.300 0.014 0.000 1.098 183 I CB 1.694 39.699 38.000 0.008 0.000 1.266 183 I HN 0.448 nan 8.210 nan 0.000 0.434 184 I N 7.621 128.204 120.570 0.021 0.000 2.411 184 I HA 0.354 4.529 4.170 0.009 0.000 0.284 184 I C -2.425 173.706 176.117 0.024 0.000 1.012 184 I CA -2.094 59.219 61.300 0.022 0.000 1.119 184 I CB 1.542 39.559 38.000 0.029 0.000 1.261 184 I HN 0.182 nan 8.210 nan 0.000 0.448 185 P HA -0.023 nan 4.420 nan 0.000 0.264 185 P C -0.610 176.709 177.300 0.032 0.000 1.183 185 P CA 0.155 63.266 63.100 0.019 0.000 0.763 185 P CB 0.375 32.083 31.700 0.013 0.000 0.807 186 N N 3.277 122.002 118.700 0.042 0.000 2.690 186 N HA 0.234 4.980 4.740 0.009 0.000 0.255 186 N C -2.750 172.817 175.510 0.095 0.000 1.195 186 N CA -1.575 51.515 53.050 0.067 0.000 0.790 186 N CB 1.205 39.740 38.487 0.081 0.000 1.216 186 N HN 0.193 nan 8.380 nan 0.000 0.528 187 P HA 0.454 nan 4.420 nan 0.000 0.287 187 P C -2.319 175.002 177.300 0.034 0.000 1.296 187 P CA -1.014 62.116 63.100 0.049 0.000 0.811 187 P CB 1.156 32.882 31.700 0.043 0.000 1.211 188 P HA 0.000 nan 4.420 nan 0.000 0.225 188 P C 0.359 177.667 177.300 0.013 0.000 1.156 188 P CA 1.135 64.244 63.100 0.015 0.000 0.787 188 P CB 0.330 32.037 31.700 0.012 0.000 0.802 189 K N 0.967 121.377 120.400 0.015 0.000 2.297 189 K HA 0.293 4.618 4.320 0.009 0.000 0.286 189 K C -0.264 176.346 176.600 0.016 0.000 1.053 189 K CA -0.279 56.016 56.287 0.013 0.000 0.940 189 K CB 0.138 32.645 32.500 0.011 0.000 1.019 189 K HN -0.008 nan 8.250 nan 0.000 0.475 190 L N 4.580 125.809 121.223 0.010 0.000 2.313 190 L HA 0.570 4.915 4.340 0.009 0.000 0.268 190 L C -1.814 175.060 176.870 0.007 0.000 1.010 190 L CA -2.430 52.416 54.840 0.010 0.000 0.814 190 L CB 1.086 43.146 42.059 0.002 0.000 1.304 190 L HN 0.675 nan 8.230 nan 0.000 0.441 191 P HA 0.218 nan 4.420 nan 0.000 0.276 191 P C -0.538 176.775 177.300 0.021 0.000 1.252 191 P CA -0.562 62.541 63.100 0.006 0.000 0.802 191 P CB 0.813 32.512 31.700 -0.002 0.000 1.035 192 S N -0.058 115.662 115.700 0.033 0.000 2.626 192 S HA 0.035 4.510 4.470 0.009 0.000 0.257 192 S C 1.037 175.651 174.600 0.023 0.000 1.288 192 S CA 0.250 58.487 58.200 0.063 0.000 0.980 192 S CB -0.142 63.135 63.200 0.128 0.000 0.975 192 S HN 0.708 nan 8.310 nan 0.000 0.577 193 H N -1.520 117.494 119.070 -0.093 0.000 2.539 193 H HA 0.296 4.857 4.556 0.009 0.000 0.267 193 H C 1.033 176.209 175.328 -0.254 0.000 0.982 193 H CA 0.702 56.644 56.048 -0.177 0.000 1.146 193 H CB -0.687 28.953 29.762 -0.202 0.000 1.382 193 H HN 0.777 nan 8.280 nan 0.000 0.577 194 H N 0.015 118.767 119.070 -0.531 0.000 2.423 194 H HA 0.064 4.625 4.556 0.008 0.000 0.297 194 H C 2.439 177.658 175.328 -0.182 0.000 1.075 194 H CA 1.293 57.109 56.048 -0.387 0.000 1.342 194 H CB -0.167 29.368 29.762 -0.378 0.000 1.395 194 H HN 0.589 nan 8.280 nan 0.000 0.530 195 G N 1.330 110.108 108.800 -0.038 0.000 2.453 195 G HA2 -0.183 3.782 3.960 0.009 0.000 0.215 195 G HA3 -0.183 3.782 3.960 0.009 0.000 0.215 195 G C -0.607 174.273 174.900 -0.034 0.000 1.201 195 G CA 0.628 45.710 45.100 -0.031 0.000 0.784 195 G HN 0.340 nan 8.290 nan 0.000 0.545 196 P HA -0.065 nan 4.420 nan 0.000 0.215 196 P C 1.320 178.593 177.300 -0.044 0.000 1.157 196 P CA 1.395 64.477 63.100 -0.030 0.000 0.874 196 P CB 0.029 31.725 31.700 -0.007 0.000 0.790 197 D N -0.882 119.506 120.400 -0.020 0.000 2.104 197 D HA -0.121 4.524 4.640 0.009 0.000 0.194 197 D C 2.010 178.293 176.300 -0.027 0.000 0.994 197 D CA 1.032 55.026 54.000 -0.011 0.000 0.830 197 D CB -0.694 40.129 40.800 0.037 0.000 0.959 197 D HN -0.085 nan 8.370 nan 0.000 0.452 198 V N 0.913 120.813 119.914 -0.023 0.000 2.392 198 V HA -0.241 3.885 4.120 0.009 0.000 0.249 198 V C 2.176 178.245 176.094 -0.041 0.000 1.059 198 V CA 1.594 63.882 62.300 -0.019 0.000 1.051 198 V CB -0.331 31.482 31.823 -0.016 0.000 0.658 198 V HN 0.209 nan 8.190 nan 0.000 0.455 199 K N 0.285 120.650 120.400 -0.058 0.000 2.442 199 K HA -0.102 4.223 4.320 0.009 0.000 0.198 199 K C 2.000 178.534 176.600 -0.109 0.000 1.042 199 K CA 1.461 57.705 56.287 -0.072 0.000 0.958 199 K CB -0.301 32.160 32.500 -0.066 0.000 0.766 199 K HN 0.750 nan 8.250 nan 0.000 0.474 200 T N -2.302 112.157 114.554 -0.159 0.000 3.055 200 T HA -0.039 4.317 4.350 0.009 0.000 0.265 200 T C 1.716 176.352 174.700 -0.107 0.000 1.111 200 T CA 0.951 62.885 62.100 -0.277 0.000 1.118 200 T CB -0.015 68.551 68.868 -0.504 0.000 0.909 200 T HN 0.110 nan 8.240 nan 0.000 0.501 201 V N -2.717 117.165 119.914 -0.054 0.000 3.497 201 V HA 0.606 4.732 4.120 0.009 0.000 0.272 201 V C -0.091 175.989 176.094 -0.023 0.000 1.474 201 V CA -0.608 61.678 62.300 -0.022 0.000 1.025 201 V CB 0.307 32.120 31.823 -0.017 0.000 0.820 201 V HN 0.333 nan 8.190 nan 0.000 0.437 202 L N 1.793 122.998 121.223 -0.029 0.000 2.446 202 L HA 0.708 5.054 4.340 0.009 0.000 0.268 202 L C -1.062 175.775 176.870 -0.055 0.000 0.975 202 L CA -0.204 54.620 54.840 -0.028 0.000 0.848 202 L CB 1.606 43.653 42.059 -0.020 0.000 1.225 202 L HN 0.162 nan 8.230 nan 0.000 0.410 203 D N 5.940 126.311 120.400 -0.048 0.000 2.545 203 D HA 0.300 4.946 4.640 0.009 0.000 0.227 203 D C -0.305 175.918 176.300 -0.129 0.000 1.150 203 D CA 0.238 54.205 54.000 -0.056 0.000 1.046 203 D CB -0.302 40.496 40.800 -0.004 0.000 1.098 203 D HN 0.512 nan 8.370 nan 0.000 0.502 204 I N -1.371 119.113 120.570 -0.144 0.000 3.145 204 I HA 0.484 4.660 4.170 0.009 0.000 0.313 204 I C -0.510 175.557 176.117 -0.083 0.000 1.122 204 I CA -1.408 59.787 61.300 -0.175 0.000 0.987 204 I CB 2.016 39.875 38.000 -0.235 0.000 1.236 204 I HN -0.098 nan 8.210 nan 0.000 0.453 205 N N 2.521 121.186 118.700 -0.059 0.000 2.437 205 N HA 0.575 5.320 4.740 0.009 0.000 0.243 205 N C -1.365 174.132 175.510 -0.022 0.000 1.041 205 N CA -0.494 52.540 53.050 -0.027 0.000 0.940 205 N CB 1.031 39.513 38.487 -0.008 0.000 1.133 205 N HN 0.669 nan 8.380 nan 0.000 0.506 206 I N 2.182 122.738 120.570 -0.024 0.000 2.607 206 I HA 0.353 4.529 4.170 0.009 0.000 0.290 206 I C -1.791 174.312 176.117 -0.022 0.000 1.129 206 I CA -0.728 60.559 61.300 -0.022 0.000 1.042 206 I CB 1.795 39.779 38.000 -0.027 0.000 1.242 206 I HN 0.401 nan 8.210 nan 0.000 0.421 207 D N 5.370 125.757 120.400 -0.023 0.000 2.375 207 D HA 0.552 5.197 4.640 0.009 0.000 0.247 207 D C -0.682 175.594 176.300 -0.040 0.000 1.061 207 D CA 0.100 54.085 54.000 -0.025 0.000 0.834 207 D CB 2.291 43.080 40.800 -0.018 0.000 1.247 207 D HN 0.627 nan 8.370 nan 0.000 0.489 208 T N -0.994 113.537 114.554 -0.039 0.000 2.907 208 T HA 0.831 5.187 4.350 0.009 0.000 0.292 208 T C -0.151 174.522 174.700 -0.044 0.000 1.043 208 T CA -0.897 61.165 62.100 -0.063 0.000 1.003 208 T CB 1.460 70.287 68.868 -0.069 0.000 1.084 208 T HN 0.216 nan 8.240 nan 0.000 0.483 209 M N 1.170 120.723 119.600 -0.078 0.000 2.572 209 M HA 0.785 5.271 4.480 0.009 0.000 0.299 209 M C -0.903 175.339 176.300 -0.097 0.000 1.205 209 M CA -0.901 54.365 55.300 -0.056 0.000 0.876 209 M CB 2.706 35.274 32.600 -0.053 0.000 1.728 209 M HN 1.051 nan 8.290 nan 0.000 0.458 210 A N 1.304 124.091 122.820 -0.054 0.000 2.572 210 A HA 0.932 5.257 4.320 0.009 0.000 0.295 210 A C -1.349 176.224 177.584 -0.018 0.000 1.072 210 A CA -0.742 51.248 52.037 -0.077 0.000 0.691 210 A CB 1.693 20.656 19.000 -0.062 0.000 1.291 210 A HN 0.952 nan 8.150 nan 0.000 0.404 211 V N -1.116 118.788 119.914 -0.017 0.000 3.078 211 V HA 0.851 4.976 4.120 0.009 0.000 0.311 211 V C -0.837 175.276 176.094 0.032 0.000 1.138 211 V CA -0.872 61.434 62.300 0.011 0.000 1.007 211 V CB 1.659 33.484 31.823 0.004 0.000 1.045 211 V HN 0.795 nan 8.190 nan 0.000 0.432 212 I N 2.671 123.267 120.570 0.044 0.000 2.441 212 I HA 0.782 4.957 4.170 0.009 0.000 0.295 212 I C -0.162 175.985 176.117 0.050 0.000 0.994 212 I CA -0.943 60.394 61.300 0.062 0.000 1.144 212 I CB 1.934 39.974 38.000 0.067 0.000 1.314 212 I HN 0.821 nan 8.210 nan 0.000 0.445 213 V N 3.050 122.998 119.914 0.057 0.000 3.141 213 V HA 0.647 4.772 4.120 0.009 0.000 0.312 213 V C -2.774 173.346 176.094 0.043 0.000 1.157 213 V CA -2.464 59.861 62.300 0.042 0.000 1.041 213 V CB 1.766 33.611 31.823 0.037 0.000 1.071 213 V HN 0.493 nan 8.190 nan 0.000 0.441 214 P HA 0.341 nan 4.420 nan 0.000 0.237 214 P C -0.456 176.861 177.300 0.028 0.000 1.788 214 P CA 0.529 63.646 63.100 0.029 0.000 1.061 214 P CB -0.288 31.425 31.700 0.022 0.000 1.967 215 T N -0.459 114.115 114.554 0.033 0.000 2.883 215 T HA 0.473 4.828 4.350 0.009 0.000 0.301 215 T C 0.797 175.510 174.700 0.022 0.000 1.158 215 T CA -0.264 61.852 62.100 0.027 0.000 1.007 215 T CB 1.271 70.157 68.868 0.031 0.000 1.186 215 T HN 0.131 nan 8.240 nan 0.000 0.499 216 T N 0.996 115.558 114.554 0.013 0.000 2.975 216 T HA 0.302 4.658 4.350 0.009 0.000 0.261 216 T C 1.851 176.547 174.700 -0.006 0.000 0.984 216 T CA -0.156 61.947 62.100 0.006 0.000 0.911 216 T CB -0.157 68.719 68.868 0.014 0.000 1.127 216 T HN 0.444 nan 8.240 nan 0.000 0.514 217 L N 0.004 121.225 121.223 -0.003 0.000 2.007 217 L HA 0.376 4.721 4.340 0.009 0.000 0.205 217 L C 1.193 178.068 176.870 0.009 0.000 1.073 217 L CA 1.019 55.860 54.840 0.001 0.000 0.744 217 L CB -0.292 41.762 42.059 -0.009 0.000 0.898 217 L HN 0.281 nan 8.230 nan 0.000 0.435 218 M N -2.467 117.117 119.600 -0.027 0.000 2.622 218 M HA 0.379 4.865 4.480 0.009 0.000 0.276 218 M C -1.131 175.118 176.300 -0.086 0.000 1.265 218 M CA -0.743 54.523 55.300 -0.057 0.000 0.850 218 M CB 2.631 35.240 32.600 0.015 0.000 1.720 218 M HN -0.060 nan 8.290 nan 0.000 0.465 219 H N 1.031 120.132 119.070 0.051 0.000 2.508 219 H HA 0.422 4.984 4.556 0.009 0.000 0.358 219 H C -0.842 174.501 175.328 0.025 0.000 1.212 219 H CA -0.108 55.971 56.048 0.052 0.000 1.356 219 H CB 1.308 31.115 29.762 0.075 0.000 1.525 219 H HN 0.361 nan 8.280 nan 0.000 0.578 220 Q N 1.789 121.719 119.800 0.218 0.000 2.305 220 Q HA 0.232 4.578 4.340 0.009 0.000 0.271 220 Q C -1.449 174.690 176.000 0.233 0.000 1.046 220 Q CA -0.613 55.291 55.803 0.169 0.000 0.798 220 Q CB 1.516 30.358 28.738 0.173 0.000 1.286 220 Q HN 0.812 nan 8.270 nan 0.000 0.435 221 H N 2.521 121.638 119.070 0.077 0.000 2.469 221 H HA 0.489 5.051 4.556 0.009 0.000 0.342 221 H C -0.548 174.746 175.328 -0.056 0.000 1.115 221 H CA -0.943 55.093 56.048 -0.019 0.000 1.204 221 H CB 1.511 31.252 29.762 -0.034 0.000 1.492 221 H HN 0.445 nan 8.280 nan 0.000 0.499 222 N N 2.980 121.677 118.700 -0.006 0.000 2.518 222 N HA 0.185 4.930 4.740 0.009 0.000 0.254 222 N C -1.054 174.344 175.510 -0.186 0.000 0.979 222 N CA -0.302 52.689 53.050 -0.099 0.000 0.930 222 N CB 2.612 41.035 38.487 -0.107 0.000 1.152 222 N HN 0.166 nan 8.380 nan 0.000 0.505 223 V N 2.628 122.352 119.914 -0.315 0.000 2.459 223 V HA 0.506 4.632 4.120 0.009 0.000 0.295 223 V C 0.109 176.080 176.094 -0.204 0.000 1.029 223 V CA -0.497 61.578 62.300 -0.375 0.000 0.874 223 V CB 1.725 33.097 31.823 -0.752 0.000 0.985 223 V HN 0.566 nan 8.190 nan 0.000 0.438 224 M N 4.890 124.458 119.600 -0.052 0.000 2.106 224 M HA 0.529 5.014 4.480 0.009 0.000 0.288 224 M C -1.373 175.023 176.300 0.161 0.000 0.941 224 M CA -0.375 55.005 55.300 0.133 0.000 0.934 224 M CB 2.083 34.701 32.600 0.029 0.000 1.551 224 M HN 0.418 nan 8.290 nan 0.000 0.437 225 V N 2.640 122.692 119.914 0.230 0.000 2.378 225 V HA 0.344 4.469 4.120 0.009 0.000 0.288 225 V C -0.145 176.040 176.094 0.150 0.000 1.016 225 V CA -0.817 61.598 62.300 0.192 0.000 0.840 225 V CB 1.585 33.567 31.823 0.265 0.000 0.994 225 V HN 0.729 nan 8.190 nan 0.000 0.431 226 E N 3.249 123.519 120.200 0.116 0.000 2.259 226 E HA 0.451 4.806 4.350 0.009 0.000 0.281 226 E C -0.326 176.330 176.600 0.094 0.000 1.037 226 E CA -0.230 56.221 56.400 0.084 0.000 0.854 226 E CB 1.886 31.627 29.700 0.069 0.000 1.051 226 E HN 0.662 nan 8.360 nan 0.000 0.409 227 V N 0.351 120.311 119.914 0.077 0.000 3.103 227 V HA 0.311 4.436 4.120 0.009 0.000 0.318 227 V C 0.828 176.973 176.094 0.084 0.000 1.114 227 V CA -0.737 61.628 62.300 0.110 0.000 1.020 227 V CB 1.886 33.787 31.823 0.130 0.000 1.085 227 V HN 0.554 nan 8.190 nan 0.000 0.446 228 E N 0.572 120.835 120.200 0.105 0.000 2.122 228 E HA 0.062 4.417 4.350 0.009 0.000 0.190 228 E C 0.049 176.686 176.600 0.063 0.000 0.977 228 E CA 0.847 57.293 56.400 0.076 0.000 0.820 228 E CB 0.279 30.025 29.700 0.076 0.000 0.770 228 E HN 0.898 nan 8.360 nan 0.000 0.462 229 E N 1.774 122.029 120.200 0.090 0.000 2.207 229 E HA 0.266 4.621 4.350 0.009 0.000 0.250 229 E C -0.874 175.738 176.600 0.019 0.000 0.890 229 E CA -0.262 56.181 56.400 0.072 0.000 0.749 229 E CB 1.183 30.951 29.700 0.114 0.000 1.193 229 E HN -0.201 nan 8.360 nan 0.000 0.423 230 T N 5.339 119.865 114.554 -0.047 0.000 2.829 230 T HA 0.132 4.488 4.350 0.009 0.000 0.293 230 T C -1.587 172.989 174.700 -0.207 0.000 0.970 230 T CA -0.566 61.451 62.100 -0.139 0.000 1.168 230 T CB 0.067 68.875 68.868 -0.100 0.000 0.911 230 T HN 0.384 nan 8.240 nan 0.000 0.535 231 P HA 0.443 nan 4.420 nan 0.000 0.289 231 P C -0.266 176.854 177.300 -0.300 0.000 1.300 231 P CA -0.657 62.171 63.100 -0.454 0.000 0.828 231 P CB 0.909 31.912 31.700 -1.161 0.000 1.235 232 T N -3.315 111.109 114.554 -0.217 0.000 2.897 232 T HA 0.251 4.606 4.350 0.009 0.000 0.278 232 T C 1.420 176.022 174.700 -0.164 0.000 0.981 232 T CA -0.623 61.386 62.100 -0.151 0.000 0.973 232 T CB 0.083 68.897 68.868 -0.090 0.000 1.092 232 T HN 0.037 nan 8.240 nan 0.000 0.543 233 V N 1.067 120.913 119.914 -0.113 0.000 2.343 233 V HA -0.138 3.988 4.120 0.009 0.000 0.247 233 V C 2.484 178.533 176.094 -0.076 0.000 1.051 233 V CA 2.022 64.268 62.300 -0.090 0.000 1.036 233 V CB -0.843 30.954 31.823 -0.044 0.000 0.654 233 V HN 0.858 nan 8.190 nan 0.000 0.451 234 D N 0.025 120.392 120.400 -0.055 0.000 2.117 234 D HA -0.163 4.482 4.640 0.009 0.000 0.197 234 D C 1.934 178.211 176.300 -0.037 0.000 0.987 234 D CA 1.394 55.373 54.000 -0.035 0.000 0.829 234 D CB -0.339 40.447 40.800 -0.023 0.000 0.961 234 D HN 0.418 nan 8.370 nan 0.000 0.460 235 D N 0.382 120.755 120.400 -0.045 0.000 2.104 235 D HA -0.106 4.539 4.640 0.009 0.000 0.194 235 D C 2.335 178.637 176.300 0.004 0.000 0.994 235 D CA 0.488 54.491 54.000 0.005 0.000 0.830 235 D CB -0.299 40.512 40.800 0.018 0.000 0.959 235 D HN 0.281 nan 8.370 nan 0.000 0.452 236 I N 0.731 121.228 120.570 -0.122 0.000 2.179 236 I HA -0.236 3.939 4.170 0.009 0.000 0.242 236 I C 2.472 178.390 176.117 -0.331 0.000 1.088 236 I CA 0.711 61.841 61.300 -0.284 0.000 1.357 236 I CB -0.177 37.587 38.000 -0.393 0.000 1.051 236 I HN -0.041 nan 8.210 nan 0.000 0.409 237 I N 0.707 121.194 120.570 -0.139 0.000 2.163 237 I HA -0.337 3.839 4.170 0.009 0.000 0.243 237 I C 2.138 178.256 176.117 0.002 0.000 1.085 237 I CA 1.483 62.771 61.300 -0.020 0.000 1.347 237 I CB -0.544 37.465 38.000 0.016 0.000 1.044 237 I HN 0.273 nan 8.210 nan 0.000 0.408 238 D N 0.484 120.877 120.400 -0.012 0.000 2.123 238 D HA -0.146 4.499 4.640 0.009 0.000 0.196 238 D C 2.351 178.655 176.300 0.005 0.000 0.992 238 D CA 1.232 55.235 54.000 0.005 0.000 0.833 238 D CB -0.440 40.363 40.800 0.004 0.000 0.954 238 D HN 0.176 nan 8.370 nan 0.000 0.455 239 V N 1.001 120.894 119.914 -0.035 0.000 2.295 239 V HA -0.240 3.885 4.120 0.009 0.000 0.246 239 V C 2.294 178.434 176.094 0.078 0.000 1.049 239 V CA 1.323 63.597 62.300 -0.043 0.000 1.024 239 V CB -0.579 31.166 31.823 -0.131 0.000 0.648 239 V HN 0.032 nan 8.190 nan 0.000 0.447 240 F N 0.756 120.713 119.950 0.012 0.000 2.134 240 F HA -0.091 4.441 4.527 0.008 0.000 0.299 240 F C 2.503 178.305 175.800 0.003 0.000 1.097 240 F CA 1.070 59.066 58.000 -0.006 0.000 1.264 240 F CB -1.037 37.941 39.000 -0.036 0.000 1.001 240 F HN 0.273 nan 8.300 nan 0.000 0.479 241 E N -0.176 120.137 120.200 0.187 0.000 2.110 241 E HA -0.206 4.149 4.350 0.009 0.000 0.193 241 E C 1.460 178.108 176.600 0.080 0.000 0.988 241 E CA 1.405 57.869 56.400 0.106 0.000 0.804 241 E CB -0.202 29.539 29.700 0.069 0.000 0.745 241 E HN 0.334 nan 8.360 nan 0.000 0.458 242 D N 0.041 120.484 120.400 0.071 0.000 2.323 242 D HA -0.035 4.611 4.640 0.009 0.000 0.209 242 D C 0.664 177.001 176.300 0.062 0.000 0.973 242 D CA 0.617 54.644 54.000 0.045 0.000 0.874 242 D CB 0.032 40.840 40.800 0.015 0.000 0.930 242 D HN -0.026 nan 8.370 nan 0.000 0.521 243 T N 1.504 116.119 114.554 0.102 0.000 2.889 243 T HA 0.316 4.672 4.350 0.009 0.000 0.291 243 T C -2.564 172.194 174.700 0.096 0.000 0.995 243 T CA -1.979 60.186 62.100 0.110 0.000 1.092 243 T CB 1.269 70.226 68.868 0.147 0.000 0.954 243 T HN -0.199 nan 8.240 nan 0.000 0.506 244 P HA 0.283 nan 4.420 nan 0.000 0.271 244 P C -0.178 177.168 177.300 0.077 0.000 1.218 244 P CA -0.101 63.050 63.100 0.087 0.000 0.780 244 P CB 0.225 31.984 31.700 0.098 0.000 0.901 245 R N -1.554 118.989 120.500 0.073 0.000 3.878 245 R HA -0.102 4.243 4.340 0.009 0.000 0.330 245 R C -0.788 175.543 176.300 0.052 0.000 1.186 245 R CA 0.282 56.428 56.100 0.076 0.000 0.885 245 R CB -2.540 27.812 30.300 0.087 0.000 1.377 245 R HN 0.288 nan 8.270 nan 0.000 0.523 246 V N 2.068 122.001 119.914 0.032 0.000 2.531 246 V HA 0.611 4.736 4.120 0.009 0.000 0.301 246 V C 0.375 176.463 176.094 -0.009 0.000 1.034 246 V CA -0.727 61.560 62.300 -0.021 0.000 0.865 246 V CB 1.906 33.691 31.823 -0.062 0.000 0.995 246 V HN 0.269 nan 8.190 nan 0.000 0.424 247 I N 2.496 123.045 120.570 -0.035 0.000 2.846 247 I HA 0.673 4.849 4.170 0.009 0.000 0.307 247 I C -1.354 174.727 176.117 -0.059 0.000 1.053 247 I CA -1.024 60.267 61.300 -0.015 0.000 1.050 247 I CB 2.140 40.150 38.000 0.017 0.000 1.239 247 I HN 0.218 nan 8.210 nan 0.000 0.439 248 L N 4.869 126.070 121.223 -0.036 0.000 2.307 248 L HA 0.625 4.970 4.340 0.009 0.000 0.284 248 L C -0.107 176.701 176.870 -0.103 0.000 1.023 248 L CA -0.448 54.367 54.840 -0.042 0.000 0.810 248 L CB 1.295 43.369 42.059 0.024 0.000 1.231 248 L HN 0.724 nan 8.230 nan 0.000 0.423 249 I N -0.276 120.196 120.570 -0.163 0.000 3.002 249 I HA 0.806 4.981 4.170 0.009 0.000 0.310 249 I C -0.251 175.800 176.117 -0.110 0.000 1.087 249 I CA -0.719 60.446 61.300 -0.225 0.000 1.017 249 I CB 2.374 40.134 38.000 -0.400 0.000 1.226 249 I HN 0.510 nan 8.210 nan 0.000 0.443 250 S N 1.899 117.559 115.700 -0.067 0.000 2.538 250 S HA 0.727 5.202 4.470 0.009 0.000 0.288 250 S C 0.507 175.185 174.600 0.130 0.000 1.108 250 S CA -0.060 58.183 58.200 0.072 0.000 0.971 250 S CB 1.847 65.065 63.200 0.030 0.000 1.041 250 S HN 1.025 nan 8.310 nan 0.000 0.483 251 A N 3.392 126.362 122.820 0.249 0.000 2.015 251 A HA 0.051 4.376 4.320 0.009 0.000 0.219 251 A C 1.588 179.229 177.584 0.096 0.000 1.163 251 A CA 1.476 53.633 52.037 0.200 0.000 0.646 251 A CB -0.690 18.409 19.000 0.165 0.000 0.806 251 A HN 0.941 nan 8.150 nan 0.000 0.448 252 E N -0.223 120.021 120.200 0.073 0.000 2.153 252 E HA -0.188 4.167 4.350 0.009 0.000 0.194 252 E C 1.239 177.854 176.600 0.025 0.000 0.988 252 E CA 1.139 57.563 56.400 0.041 0.000 0.811 252 E CB -0.184 29.537 29.700 0.035 0.000 0.746 252 E HN 0.611 nan 8.360 nan 0.000 0.466 253 D N -0.992 119.417 120.400 0.015 0.000 2.363 253 D HA 0.003 4.648 4.640 0.009 0.000 0.226 253 D C 1.060 177.355 176.300 -0.009 0.000 1.020 253 D CA 0.937 54.930 54.000 -0.012 0.000 0.892 253 D CB 0.152 40.922 40.800 -0.050 0.000 0.900 253 D HN 0.263 nan 8.370 nan 0.000 0.531 254 G N -0.139 108.672 108.800 0.018 0.000 2.179 254 G HA2 -0.217 3.748 3.960 0.009 0.000 0.220 254 G HA3 -0.217 3.748 3.960 0.009 0.000 0.220 254 G C 0.359 175.285 174.900 0.043 0.000 0.990 254 G CA 0.064 45.180 45.100 0.026 0.000 0.646 254 G HN 0.308 nan 8.290 nan 0.000 0.517 255 L N 2.862 124.114 121.223 0.048 0.000 2.466 255 L HA 0.326 4.671 4.340 0.009 0.000 0.248 255 L C 1.993 179.038 176.870 0.291 0.000 1.240 255 L CA 0.433 55.323 54.840 0.083 0.000 1.180 255 L CB 0.248 42.269 42.059 -0.064 0.000 1.413 255 L HN 0.363 nan 8.230 nan 0.000 0.406 256 T N -3.752 110.944 114.554 0.236 0.000 3.081 256 T HA 0.078 4.433 4.350 0.009 0.000 0.255 256 T C 0.759 175.607 174.700 0.246 0.000 1.113 256 T CA 0.374 62.611 62.100 0.229 0.000 1.082 256 T CB 0.164 69.087 68.868 0.091 0.000 0.939 256 T HN 0.494 nan 8.240 nan 0.000 0.506 257 S N -0.259 115.635 115.700 0.324 0.000 2.656 257 S HA 0.431 4.906 4.470 0.009 0.000 0.273 257 S C 0.952 175.738 174.600 0.312 0.000 1.168 257 S CA -0.080 58.294 58.200 0.291 0.000 0.817 257 S CB 1.076 64.354 63.200 0.129 0.000 1.146 257 S HN 0.235 nan 8.310 nan 0.000 0.475 258 T N -1.542 113.163 114.554 0.251 0.000 2.915 258 T HA 0.062 4.417 4.350 0.009 0.000 0.269 258 T C 1.950 176.691 174.700 0.069 0.000 1.071 258 T CA 1.182 63.374 62.100 0.153 0.000 1.132 258 T CB -0.875 68.069 68.868 0.127 0.000 0.878 258 T HN 1.043 nan 8.240 nan 0.000 0.479 259 A N 1.906 124.766 122.820 0.066 0.000 1.898 259 A HA -0.023 4.302 4.320 0.009 0.000 0.216 259 A C 2.254 179.857 177.584 0.031 0.000 1.181 259 A CA 1.497 53.553 52.037 0.032 0.000 0.620 259 A CB -0.625 18.393 19.000 0.032 0.000 0.819 259 A HN 0.594 nan 8.150 nan 0.000 0.442 260 E N -0.354 119.881 120.200 0.058 0.000 2.208 260 E HA -0.039 4.316 4.350 0.009 0.000 0.193 260 E C 1.733 178.365 176.600 0.053 0.000 0.988 260 E CA 0.786 57.219 56.400 0.056 0.000 0.828 260 E CB -0.199 29.542 29.700 0.069 0.000 0.763 260 E HN 0.699 nan 8.360 nan 0.000 0.478 261 I N 0.473 121.065 120.570 0.036 0.000 2.226 261 I HA -0.262 3.913 4.170 0.009 0.000 0.245 261 I C 2.017 178.145 176.117 0.018 0.000 1.100 261 I CA 0.765 62.073 61.300 0.012 0.000 1.374 261 I CB -0.125 37.830 38.000 -0.075 0.000 1.057 261 I HN 0.195 nan 8.210 nan 0.000 0.413 262 M N -0.196 119.377 119.600 -0.046 0.000 2.296 262 M HA -0.171 4.314 4.480 0.009 0.000 0.265 262 M C 2.112 178.366 176.300 -0.077 0.000 1.064 262 M CA 1.412 56.641 55.300 -0.117 0.000 1.109 262 M CB -1.204 31.303 32.600 -0.155 0.000 1.396 262 M HN 0.170 nan 8.290 nan 0.000 0.430 263 E N 0.062 120.254 120.200 -0.013 0.000 2.072 263 E HA -0.198 4.157 4.350 0.009 0.000 0.191 263 E C 1.949 178.569 176.600 0.033 0.000 0.985 263 E CA 1.166 57.568 56.400 0.004 0.000 0.801 263 E CB -0.406 29.311 29.700 0.028 0.000 0.750 263 E HN 0.437 nan 8.360 nan 0.000 0.452 264 Y N 0.639 120.901 120.300 -0.063 0.000 2.165 264 Y HA -0.211 4.344 4.550 0.009 0.000 0.286 264 Y C 2.025 177.880 175.900 -0.075 0.000 1.155 264 Y CA 1.862 59.924 58.100 -0.062 0.000 1.164 264 Y CB -0.904 37.514 38.460 -0.070 0.000 0.978 264 Y HN 0.107 nan 8.280 nan 0.000 0.513 265 A N 0.246 122.915 122.820 -0.252 0.000 1.978 265 A HA -0.211 4.114 4.320 0.009 0.000 0.220 265 A C 2.232 179.658 177.584 -0.264 0.000 1.170 265 A CA 1.938 53.766 52.037 -0.348 0.000 0.636 265 A CB -0.575 18.249 19.000 -0.293 0.000 0.810 265 A HN 0.556 nan 8.150 nan 0.000 0.448 266 K N -0.347 119.949 120.400 -0.173 0.000 2.148 266 K HA -0.094 4.231 4.320 0.009 0.000 0.204 266 K C 1.576 178.109 176.600 -0.111 0.000 1.050 266 K CA 1.204 57.419 56.287 -0.121 0.000 0.942 266 K CB -0.051 32.403 32.500 -0.076 0.000 0.724 266 K HN 0.405 nan 8.250 nan 0.000 0.446 267 E N 0.605 120.733 120.200 -0.120 0.000 2.347 267 E HA -0.109 4.246 4.350 0.009 0.000 0.196 267 E C 1.740 178.260 176.600 -0.133 0.000 1.008 267 E CA 0.571 56.917 56.400 -0.090 0.000 0.852 267 E CB 0.017 29.702 29.700 -0.025 0.000 0.783 267 E HN 0.142 nan 8.360 nan 0.000 0.505 268 L N 0.120 121.203 121.223 -0.234 0.000 2.156 268 L HA 0.043 4.388 4.340 0.009 0.000 0.208 268 L C 1.597 178.404 176.870 -0.105 0.000 1.095 268 L CA 1.648 56.362 54.840 -0.210 0.000 0.770 268 L CB -0.973 40.896 42.059 -0.316 0.000 0.914 268 L HN 0.321 nan 8.230 nan 0.000 0.439 269 G N -0.578 108.168 108.800 -0.091 0.000 2.147 269 G HA2 -0.330 3.635 3.960 0.009 0.000 0.244 269 G HA3 -0.330 3.635 3.960 0.009 0.000 0.244 269 G C 0.567 175.461 174.900 -0.010 0.000 1.005 269 G CA 0.497 45.572 45.100 -0.042 0.000 0.713 269 G HN 0.310 nan 8.290 nan 0.000 0.515 270 R N 0.246 120.745 120.500 -0.002 0.000 2.574 270 R HA 0.633 4.978 4.340 0.009 0.000 0.266 270 R C 1.288 177.630 176.300 0.070 0.000 1.157 270 R CA 0.301 56.445 56.100 0.074 0.000 1.187 270 R CB 0.179 30.587 30.300 0.179 0.000 1.179 270 R HN 0.375 nan 8.270 nan 0.000 0.600 271 S N 0.957 116.741 115.700 0.139 0.000 2.673 271 S HA -0.086 4.389 4.470 0.009 0.000 0.308 271 S C 0.064 174.715 174.600 0.084 0.000 1.246 271 S CA 0.503 58.781 58.200 0.131 0.000 1.077 271 S CB -0.137 63.187 63.200 0.206 0.000 0.814 271 S HN 0.606 nan 8.310 nan 0.000 0.503 272 R N 2.756 123.286 120.500 0.050 0.000 3.946 272 R HA -0.227 4.118 4.340 0.009 0.000 0.329 272 R C 0.065 176.344 176.300 -0.035 0.000 1.209 272 R CA 0.745 56.858 56.100 0.022 0.000 0.909 272 R CB -2.314 28.014 30.300 0.046 0.000 1.355 272 R HN 0.941 nan 8.270 nan 0.000 0.539 273 N N -0.235 118.425 118.700 -0.067 0.000 2.725 273 N HA -0.169 4.577 4.740 0.009 0.000 0.249 273 N C -0.418 174.951 175.510 -0.235 0.000 1.103 273 N CA 1.746 54.715 53.050 -0.134 0.000 0.707 273 N CB -0.908 37.502 38.487 -0.128 0.000 1.043 273 N HN 0.417 nan 8.380 nan 0.000 0.553 274 D N 0.521 120.758 120.400 -0.272 0.000 2.362 274 D HA 0.239 4.884 4.640 0.009 0.000 0.238 274 D C 0.663 176.628 176.300 -0.559 0.000 1.212 274 D CA -0.006 53.741 54.000 -0.420 0.000 0.902 274 D CB 0.703 41.071 40.800 -0.720 0.000 1.180 274 D HN 0.168 nan 8.370 nan 0.000 0.445 275 L N 2.173 123.155 121.223 -0.402 0.000 2.366 275 L HA 0.235 4.580 4.340 0.009 0.000 0.266 275 L C -0.035 176.718 176.870 -0.195 0.000 1.010 275 L CA -0.358 54.307 54.840 -0.292 0.000 0.879 275 L CB 0.402 42.350 42.059 -0.184 0.000 1.228 275 L HN 0.251 nan 8.230 nan 0.000 0.439 276 F N 0.257 120.254 119.950 0.079 0.000 2.325 276 F HA 0.065 4.597 4.527 0.008 0.000 0.299 276 F C 1.142 176.973 175.800 0.053 0.000 1.090 276 F CA 0.116 58.157 58.000 0.069 0.000 1.392 276 F CB -0.365 38.666 39.000 0.052 0.000 1.053 276 F HN 0.424 nan 8.300 nan 0.000 0.521 277 E N 0.470 120.774 120.200 0.174 0.000 2.373 277 E HA 0.193 4.548 4.350 0.009 0.000 0.263 277 E C -0.286 176.340 176.600 0.043 0.000 1.073 277 E CA -0.247 56.216 56.400 0.104 0.000 0.894 277 E CB 0.705 30.455 29.700 0.084 0.000 1.008 277 E HN -0.120 nan 8.360 nan 0.000 0.420 278 I N 4.144 124.722 120.570 0.013 0.000 2.304 278 I HA 0.220 4.395 4.170 0.009 0.000 0.291 278 I C -2.235 173.826 176.117 -0.094 0.000 1.018 278 I CA -3.254 58.023 61.300 -0.039 0.000 1.260 278 I CB 0.411 38.393 38.000 -0.030 0.000 1.390 278 I HN 0.258 nan 8.210 nan 0.000 0.475 279 P HA 0.309 nan 4.420 nan 0.000 0.290 279 P C -0.636 176.503 177.300 -0.268 0.000 1.276 279 P CA -0.364 62.598 63.100 -0.231 0.000 0.808 279 P CB 1.682 33.186 31.700 -0.326 0.000 0.966 280 V N 3.990 123.768 119.914 -0.226 0.000 2.495 280 V HA 0.262 4.387 4.120 0.009 0.000 0.298 280 V C 0.093 176.156 176.094 -0.052 0.000 1.031 280 V CA -0.716 61.532 62.300 -0.086 0.000 0.871 280 V CB 1.658 33.405 31.823 -0.126 0.000 0.988 280 V HN 0.583 nan 8.190 nan 0.000 0.432 281 W N 4.727 126.071 121.300 0.074 0.000 2.529 281 W HA 0.195 4.860 4.660 0.008 0.000 0.319 281 W C 1.483 178.055 176.519 0.089 0.000 1.362 281 W CA -0.039 57.345 57.345 0.065 0.000 1.348 281 W CB 0.374 29.872 29.460 0.065 0.000 1.403 281 W HN 0.764 nan 8.180 nan 0.000 0.519 282 R N 2.013 122.644 120.500 0.218 0.000 2.096 282 R HA -0.236 4.109 4.340 0.009 0.000 0.240 282 R C 1.449 177.859 176.300 0.183 0.000 1.139 282 R CA 2.261 58.464 56.100 0.172 0.000 0.952 282 R CB 0.172 30.534 30.300 0.103 0.000 0.854 282 R HN 0.383 nan 8.270 nan 0.000 0.436 283 E N -0.121 120.193 120.200 0.189 0.000 2.333 283 E HA -0.128 4.228 4.350 0.009 0.000 0.198 283 E C 1.818 178.509 176.600 0.151 0.000 1.007 283 E CA 1.396 57.882 56.400 0.144 0.000 0.845 283 E CB 0.036 29.807 29.700 0.118 0.000 0.766 283 E HN 0.448 nan 8.360 nan 0.000 0.507 284 S N 0.218 116.047 115.700 0.216 0.000 2.489 284 S HA 0.007 4.482 4.470 0.009 0.000 0.228 284 S C 0.918 175.667 174.600 0.248 0.000 0.995 284 S CA -0.181 58.146 58.200 0.211 0.000 0.934 284 S CB -0.334 63.020 63.200 0.256 0.000 0.771 284 S HN 0.114 nan 8.310 nan 0.000 0.522 285 I N 3.284 124.002 120.570 0.246 0.000 2.581 285 I HA 0.132 4.307 4.170 0.009 0.000 0.285 285 I C -0.217 175.981 176.117 0.135 0.000 1.129 285 I CA 0.321 61.756 61.300 0.225 0.000 1.397 285 I CB 0.127 38.229 38.000 0.170 0.000 1.399 285 I HN 0.167 nan 8.210 nan 0.000 0.537 286 T N 5.234 119.865 114.554 0.128 0.000 2.909 286 T HA 0.512 4.867 4.350 0.009 0.000 0.299 286 T C -0.493 174.159 174.700 -0.081 0.000 1.073 286 T CA -0.572 61.547 62.100 0.032 0.000 0.999 286 T CB 2.344 71.258 68.868 0.076 0.000 1.098 286 T HN 0.130 nan 8.240 nan 0.000 0.477 287 V N 2.671 122.503 119.914 -0.136 0.000 2.444 287 V HA 0.583 4.708 4.120 0.009 0.000 0.294 287 V C -0.661 175.293 176.094 -0.234 0.000 1.022 287 V CA -0.662 61.520 62.300 -0.196 0.000 0.850 287 V CB 1.736 33.460 31.823 -0.165 0.000 0.992 287 V HN 0.754 nan 8.190 nan 0.000 0.426 288 V N 4.884 124.598 119.914 -0.332 0.000 2.409 288 V HA 0.503 4.629 4.120 0.009 0.000 0.290 288 V C 0.101 176.083 176.094 -0.186 0.000 1.017 288 V CA -0.367 61.768 62.300 -0.274 0.000 0.841 288 V CB 1.052 32.643 31.823 -0.386 0.000 1.003 288 V HN 1.034 nan 8.190 nan 0.000 0.426 289 D N 3.973 124.305 120.400 -0.114 0.000 3.798 289 D HA -0.240 4.405 4.640 0.009 0.000 0.150 289 D C 0.781 177.029 176.300 -0.085 0.000 0.953 289 D CA 1.860 55.813 54.000 -0.078 0.000 1.089 289 D CB -0.551 40.218 40.800 -0.052 0.000 0.535 289 D HN 0.842 nan 8.370 nan 0.000 0.563 290 N N 1.889 120.550 118.700 -0.065 0.000 2.376 290 N HA 0.140 4.885 4.740 0.009 0.000 0.249 290 N C -0.542 174.934 175.510 -0.056 0.000 1.140 290 N CA 0.138 53.154 53.050 -0.057 0.000 0.870 290 N CB 0.437 38.910 38.487 -0.023 0.000 1.124 290 N HN 0.579 nan 8.380 nan 0.000 0.505 291 E N 0.531 120.670 120.200 -0.103 0.000 2.272 291 E HA 0.428 4.784 4.350 0.009 0.000 0.269 291 E C -1.230 175.269 176.600 -0.167 0.000 0.877 291 E CA -0.754 55.596 56.400 -0.084 0.000 0.755 291 E CB 1.673 31.350 29.700 -0.037 0.000 1.192 291 E HN 0.154 nan 8.360 nan 0.000 0.422 292 I N 4.510 125.069 120.570 -0.017 0.000 2.321 292 I HA 0.276 4.451 4.170 0.009 0.000 0.291 292 I C -0.956 175.342 176.117 0.302 0.000 0.998 292 I CA -0.808 60.528 61.300 0.059 0.000 1.227 292 I CB 0.474 38.548 38.000 0.125 0.000 1.368 292 I HN 0.450 nan 8.210 nan 0.000 0.466 293 Y N 6.514 126.920 120.300 0.177 0.000 2.387 293 Y HA 0.620 5.174 4.550 0.008 0.000 0.336 293 Y C -0.206 175.885 175.900 0.318 0.000 1.067 293 Y CA -1.471 56.726 58.100 0.162 0.000 1.114 293 Y CB 1.219 39.727 38.460 0.081 0.000 1.208 293 Y HN 0.474 nan 8.280 nan 0.000 0.458 294 Y N -0.960 119.507 120.300 0.279 0.000 2.713 294 Y HA 0.779 5.334 4.550 0.008 0.000 0.335 294 Y C -1.722 174.302 175.900 0.206 0.000 1.222 294 Y CA -2.089 56.160 58.100 0.249 0.000 1.061 294 Y CB 1.315 39.958 38.460 0.306 0.000 1.314 294 Y HN 0.474 nan 8.280 nan 0.000 0.453 295 M N 2.354 122.177 119.600 0.371 0.000 2.464 295 M HA 0.535 5.021 4.480 0.009 0.000 0.308 295 M C -1.055 175.563 176.300 0.530 0.000 1.127 295 M CA -0.521 54.959 55.300 0.300 0.000 0.913 295 M CB 2.697 35.415 32.600 0.196 0.000 1.689 295 M HN 0.856 nan 8.290 nan 0.000 0.445 296 Q N 1.608 121.649 119.800 0.402 0.000 2.687 296 Q HA 0.970 5.316 4.340 0.009 0.000 0.305 296 Q C -1.800 174.302 176.000 0.170 0.000 1.006 296 Q CA -1.300 54.660 55.803 0.262 0.000 0.763 296 Q CB 2.367 31.196 28.738 0.152 0.000 1.506 296 Q HN 0.721 nan 8.270 nan 0.000 0.459 297 A N 0.340 123.129 122.820 -0.051 0.000 2.527 297 A HA 0.801 5.126 4.320 0.009 0.000 0.293 297 A C -1.339 176.146 177.584 -0.166 0.000 1.117 297 A CA -0.697 51.293 52.037 -0.079 0.000 0.723 297 A CB 2.230 21.217 19.000 -0.021 0.000 1.313 297 A HN 0.428 nan 8.150 nan 0.000 0.411 298 V N 1.598 121.445 119.914 -0.110 0.000 2.623 298 V HA 0.300 4.425 4.120 0.009 0.000 0.304 298 V C -0.381 175.736 176.094 0.039 0.000 1.054 298 V CA -0.435 61.843 62.300 -0.037 0.000 0.882 298 V CB 1.662 33.495 31.823 0.016 0.000 1.002 298 V HN 0.979 nan 8.190 nan 0.000 0.424 299 H N 6.033 125.065 119.070 -0.064 0.000 3.008 299 H HA 0.135 4.696 4.556 0.009 0.000 0.268 299 H C 1.215 176.513 175.328 -0.050 0.000 1.323 299 H CA -0.588 55.407 56.048 -0.089 0.000 1.401 299 H CB 1.052 30.744 29.762 -0.117 0.000 1.556 299 H HN 0.841 nan 8.280 nan 0.000 0.502 300 Q N 3.729 123.389 119.800 -0.233 0.000 2.234 300 Q HA -0.208 4.137 4.340 0.009 0.000 0.206 300 Q C 0.604 176.448 176.000 -0.260 0.000 0.980 300 Q CA 1.500 57.208 55.803 -0.157 0.000 0.869 300 Q CB -0.125 28.538 28.738 -0.125 0.000 0.912 300 Q HN 0.752 nan 8.270 nan 0.000 0.436 301 E N 0.846 120.718 120.200 -0.546 0.000 2.274 301 E HA -0.051 4.304 4.350 0.009 0.000 0.194 301 E C 1.410 177.841 176.600 -0.283 0.000 0.996 301 E CA 1.222 57.400 56.400 -0.370 0.000 0.840 301 E CB 0.246 29.741 29.700 -0.341 0.000 0.772 301 E HN 0.638 nan 8.360 nan 0.000 0.491 302 S N -0.085 115.385 115.700 -0.384 0.000 2.728 302 S HA -0.039 4.436 4.470 0.009 0.000 0.257 302 S C 1.322 176.011 174.600 0.148 0.000 1.060 302 S CA -0.002 58.176 58.200 -0.035 0.000 1.126 302 S CB 0.190 63.337 63.200 -0.088 0.000 1.099 302 S HN 0.196 nan 8.310 nan 0.000 0.617 303 D N 3.526 123.968 120.400 0.069 0.000 2.218 303 D HA -0.143 4.503 4.640 0.009 0.000 0.204 303 D C 1.979 178.377 176.300 0.165 0.000 0.976 303 D CA 1.181 55.273 54.000 0.153 0.000 0.853 303 D CB -0.508 40.357 40.800 0.110 0.000 0.939 303 D HN 0.588 nan 8.370 nan 0.000 0.481 304 I N -0.635 120.015 120.570 0.133 0.000 2.928 304 I HA -0.074 4.101 4.170 0.009 0.000 0.266 304 I C 1.994 178.184 176.117 0.122 0.000 1.234 304 I CA 0.168 61.547 61.300 0.131 0.000 1.483 304 I CB -1.202 36.865 38.000 0.113 0.000 1.097 304 I HN -0.130 nan 8.210 nan 0.000 0.455 305 V N 3.640 123.640 119.914 0.144 0.000 2.219 305 V HA -0.181 3.944 4.120 0.009 0.000 0.248 305 V C 0.265 176.370 176.094 0.018 0.000 1.053 305 V CA 2.896 65.253 62.300 0.095 0.000 1.009 305 V CB -2.453 29.477 31.823 0.180 0.000 0.636 305 V HN 0.329 nan 8.190 nan 0.000 0.445 306 P HA -0.158 nan 4.420 nan 0.000 0.218 306 P C 1.388 178.726 177.300 0.063 0.000 1.148 306 P CA 1.346 64.423 63.100 -0.038 0.000 0.822 306 P CB -0.096 31.575 31.700 -0.049 0.000 0.784 307 E N -0.172 120.107 120.200 0.130 0.000 2.110 307 E HA -0.145 4.210 4.350 0.009 0.000 0.193 307 E C 1.893 178.590 176.600 0.162 0.000 0.988 307 E CA 0.684 57.235 56.400 0.251 0.000 0.804 307 E CB -0.886 28.987 29.700 0.288 0.000 0.745 307 E HN 0.424 nan 8.360 nan 0.000 0.458 308 N N 0.593 119.320 118.700 0.046 0.000 2.188 308 N HA -0.104 4.641 4.740 0.009 0.000 0.184 308 N C 2.018 177.470 175.510 -0.096 0.000 1.018 308 N CA 1.043 54.055 53.050 -0.063 0.000 0.858 308 N CB 0.126 38.586 38.487 -0.046 0.000 0.989 308 N HN 0.014 nan 8.380 nan 0.000 0.426 309 V N 2.067 121.956 119.914 -0.041 0.000 2.295 309 V HA -0.196 3.930 4.120 0.009 0.000 0.246 309 V C 1.744 177.836 176.094 -0.003 0.000 1.049 309 V CA 1.631 63.910 62.300 -0.036 0.000 1.024 309 V CB -0.490 31.317 31.823 -0.026 0.000 0.648 309 V HN 0.196 nan 8.190 nan 0.000 0.447 310 D N 0.567 121.017 120.400 0.084 0.000 2.144 310 D HA -0.118 4.527 4.640 0.009 0.000 0.199 310 D C 2.232 178.568 176.300 0.059 0.000 0.984 310 D CA 1.613 55.756 54.000 0.239 0.000 0.834 310 D CB -0.240 40.831 40.800 0.451 0.000 0.955 310 D HN 0.456 nan 8.370 nan 0.000 0.465 311 A N 0.810 123.402 122.820 -0.381 0.000 1.972 311 A HA -0.126 4.199 4.320 0.009 0.000 0.219 311 A C 2.542 179.846 177.584 -0.467 0.000 1.169 311 A CA 1.005 52.462 52.037 -0.966 0.000 0.635 311 A CB -0.624 17.620 19.000 -1.259 0.000 0.810 311 A HN 0.141 nan 8.150 nan 0.000 0.446 312 V N 0.037 119.787 119.914 -0.272 0.000 2.343 312 V HA -0.260 3.866 4.120 0.009 0.000 0.247 312 V C 2.603 178.614 176.094 -0.139 0.000 1.051 312 V CA 2.166 64.348 62.300 -0.196 0.000 1.036 312 V CB -0.800 30.937 31.823 -0.144 0.000 0.654 312 V HN 0.529 nan 8.190 nan 0.000 0.451 313 R N 0.015 120.487 120.500 -0.046 0.000 2.120 313 R HA -0.108 4.237 4.340 0.009 0.000 0.234 313 R C 2.385 178.705 176.300 0.034 0.000 1.123 313 R CA 1.424 57.554 56.100 0.050 0.000 0.975 313 R CB -0.503 29.909 30.300 0.186 0.000 0.866 313 R HN 0.558 nan 8.270 nan 0.000 0.446 314 A N 1.457 124.195 122.820 -0.135 0.000 1.854 314 A HA -0.088 4.237 4.320 0.009 0.000 0.214 314 A C 2.119 179.509 177.584 -0.322 0.000 1.192 314 A CA 0.852 52.710 52.037 -0.300 0.000 0.611 314 A CB -0.335 18.219 19.000 -0.744 0.000 0.832 314 A HN 0.066 nan 8.150 nan 0.000 0.442 315 I N 0.022 120.406 120.570 -0.310 0.000 2.208 315 I HA -0.205 3.970 4.170 0.009 0.000 0.245 315 I C 1.799 177.738 176.117 -0.297 0.000 1.097 315 I CA 1.468 62.593 61.300 -0.292 0.000 1.363 315 I CB -0.810 37.028 38.000 -0.271 0.000 1.051 315 I HN 0.275 nan 8.210 nan 0.000 0.413 316 L N -0.006 121.066 121.223 -0.251 0.000 2.629 316 L HA 0.101 4.447 4.340 0.009 0.000 0.230 316 L C 0.171 176.909 176.870 -0.221 0.000 1.151 316 L CA 0.073 54.785 54.840 -0.213 0.000 0.924 316 L CB -0.413 41.555 42.059 -0.152 0.000 1.137 316 L HN 0.246 nan 8.230 nan 0.000 0.457 317 E N -0.388 119.604 120.200 -0.346 0.000 2.297 317 E HA -0.271 4.084 4.350 0.009 0.000 0.228 317 E C 0.952 177.541 176.600 -0.019 0.000 1.213 317 E CA 0.285 56.462 56.400 -0.370 0.000 0.712 317 E CB -1.081 28.383 29.700 -0.394 0.000 1.202 317 E HN 0.559 nan 8.360 nan 0.000 0.376 318 M N -0.467 119.159 119.600 0.043 0.000 2.394 318 M HA 0.055 4.540 4.480 0.009 0.000 0.266 318 M C 0.756 177.149 176.300 0.154 0.000 1.098 318 M CA 0.834 56.181 55.300 0.078 0.000 1.149 318 M CB 0.363 32.990 32.600 0.046 0.000 1.369 318 M HN 0.088 nan 8.290 nan 0.000 0.450 319 E N 0.315 120.676 120.200 0.270 0.000 2.287 319 E HA 0.141 4.496 4.350 0.009 0.000 0.274 319 E C -0.502 176.335 176.600 0.395 0.000 0.896 319 E CA -0.087 56.470 56.400 0.260 0.000 0.788 319 E CB 1.398 31.203 29.700 0.176 0.000 1.244 319 E HN 0.171 nan 8.360 nan 0.000 0.408 320 E N 2.716 123.025 120.200 0.182 0.000 2.400 320 E HA -0.006 4.350 4.350 0.009 0.000 0.195 320 E C -0.349 176.189 176.600 -0.103 0.000 1.012 320 E CA 0.136 56.479 56.400 -0.095 0.000 0.875 320 E CB 0.411 29.899 29.700 -0.352 0.000 0.859 320 E HN 0.400 nan 8.360 nan 0.000 0.498 321 D N 1.063 121.406 120.400 -0.094 0.000 2.380 321 D HA -0.021 4.625 4.640 0.009 0.000 0.230 321 D C 1.014 177.082 176.300 -0.387 0.000 1.154 321 D CA -0.114 53.787 54.000 -0.165 0.000 0.859 321 D CB 0.960 41.728 40.800 -0.052 0.000 1.045 321 D HN 0.145 nan 8.370 nan 0.000 0.495 322 K N 3.255 123.217 120.400 -0.730 0.000 2.089 322 K HA -0.278 4.047 4.320 0.009 0.000 0.210 322 K C 0.952 177.162 176.600 -0.651 0.000 1.048 322 K CA 1.411 56.999 56.287 -1.165 0.000 0.926 322 K CB -0.517 31.372 32.500 -1.019 0.000 0.714 322 K HN 0.375 nan 8.250 nan 0.000 0.448 323 Y N 1.682 121.837 120.300 -0.242 0.000 2.274 323 Y HA -0.050 4.504 4.550 0.008 0.000 0.290 323 Y C 2.311 178.147 175.900 -0.107 0.000 1.145 323 Y CA 1.217 59.235 58.100 -0.136 0.000 1.203 323 Y CB -0.149 38.256 38.460 -0.092 0.000 0.984 323 Y HN 0.057 nan 8.280 nan 0.000 0.533 324 K N -0.611 119.797 120.400 0.013 0.000 2.097 324 K HA -0.137 4.189 4.320 0.009 0.000 0.205 324 K C 2.483 179.080 176.600 -0.005 0.000 1.050 324 K CA 1.304 57.597 56.287 0.011 0.000 0.938 324 K CB -0.329 32.175 32.500 0.008 0.000 0.718 324 K HN 0.170 nan 8.250 nan 0.000 0.442 325 S N 1.360 117.027 115.700 -0.055 0.000 2.355 325 S HA -0.099 4.376 4.470 0.009 0.000 0.222 325 S C 2.014 176.628 174.600 0.023 0.000 1.031 325 S CA 0.859 59.066 58.200 0.011 0.000 0.993 325 S CB -0.197 63.057 63.200 0.090 0.000 0.859 325 S HN 0.172 nan 8.310 nan 0.000 0.453 326 I N 2.214 122.778 120.570 -0.010 0.000 2.194 326 I HA -0.240 3.935 4.170 0.009 0.000 0.246 326 I C 2.286 178.425 176.117 0.035 0.000 1.093 326 I CA 1.263 62.578 61.300 0.025 0.000 1.355 326 I CB -0.492 37.514 38.000 0.011 0.000 1.046 326 I HN 0.332 nan 8.210 nan 0.000 0.413 327 N N 0.745 119.470 118.700 0.040 0.000 2.120 327 N HA -0.210 4.535 4.740 0.009 0.000 0.188 327 N C 1.803 177.327 175.510 0.024 0.000 1.024 327 N CA 1.260 54.332 53.050 0.038 0.000 0.852 327 N CB -0.305 38.206 38.487 0.040 0.000 1.003 327 N HN 0.380 nan 8.380 nan 0.000 0.424 328 K N 0.454 120.867 120.400 0.022 0.000 2.025 328 K HA -0.037 4.288 4.320 0.009 0.000 0.207 328 K C 1.749 178.354 176.600 0.008 0.000 1.049 328 K CA 1.264 57.561 56.287 0.017 0.000 0.933 328 K CB -0.058 32.456 32.500 0.023 0.000 0.714 328 K HN 0.049 nan 8.250 nan 0.000 0.438 329 T N 1.623 116.183 114.554 0.010 0.000 2.635 329 T HA -0.134 4.222 4.350 0.009 0.000 0.267 329 T C 1.536 176.215 174.700 -0.036 0.000 1.040 329 T CA 1.726 63.819 62.100 -0.012 0.000 1.156 329 T CB -0.379 68.490 68.868 0.002 0.000 0.863 329 T HN 0.299 nan 8.240 nan 0.000 0.430 330 N N 0.876 119.566 118.700 -0.016 0.000 2.120 330 N HA -0.069 4.676 4.740 0.009 0.000 0.188 330 N C 1.750 177.252 175.510 -0.012 0.000 1.024 330 N CA 1.038 54.078 53.050 -0.017 0.000 0.852 330 N CB -0.317 38.178 38.487 0.014 0.000 1.003 330 N HN 0.464 nan 8.380 nan 0.000 0.424 331 K N 0.733 121.132 120.400 -0.001 0.000 2.057 331 K HA -0.011 4.314 4.320 0.009 0.000 0.207 331 K C 1.863 178.460 176.600 -0.005 0.000 1.049 331 K CA 1.329 57.618 56.287 0.003 0.000 0.931 331 K CB -0.116 32.389 32.500 0.007 0.000 0.714 331 K HN 0.114 nan 8.250 nan 0.000 0.440 332 A N 0.859 123.671 122.820 -0.014 0.000 1.969 332 A HA -0.089 4.236 4.320 0.009 0.000 0.218 332 A C 1.968 179.531 177.584 -0.035 0.000 1.169 332 A CA 1.441 53.468 52.037 -0.018 0.000 0.635 332 A CB -0.348 18.641 19.000 -0.019 0.000 0.810 332 A HN 0.380 nan 8.150 nan 0.000 0.445 333 M N -1.390 118.166 119.600 -0.073 0.000 2.556 333 M HA 0.083 4.568 4.480 0.009 0.000 0.245 333 M C 0.565 176.843 176.300 -0.036 0.000 1.128 333 M CA 0.424 55.649 55.300 -0.125 0.000 1.069 333 M CB -0.181 32.217 32.600 -0.337 0.000 1.469 333 M HN 0.625 nan 8.290 nan 0.000 0.494 334 N N 1.695 120.395 118.700 -0.001 0.000 2.780 334 N HA -0.157 4.588 4.740 0.009 0.000 0.248 334 N C -0.799 174.751 175.510 0.067 0.000 1.102 334 N CA -0.220 52.852 53.050 0.036 0.000 0.697 334 N CB -0.578 37.938 38.487 0.049 0.000 1.028 334 N HN 0.331 nan 8.380 nan 0.000 0.554 335 I N 1.484 122.082 120.570 0.048 0.000 2.519 335 I HA 0.128 4.303 4.170 0.009 0.000 0.287 335 I C 1.332 177.495 176.117 0.076 0.000 1.047 335 I CA -0.477 60.878 61.300 0.091 0.000 1.381 335 I CB 0.828 38.863 38.000 0.059 0.000 1.417 335 I HN 0.106 nan 8.210 nan 0.000 0.540 336 L N 0.000 121.278 121.223 0.092 0.000 2.949 336 L HA 0.000 4.345 4.340 0.009 0.000 0.249 336 L CA 0.000 54.886 54.840 0.076 0.000 0.813 336 L CB 0.000 42.111 42.059 0.087 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502