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 3nnd_1_D DATA FIRST_RESID 14 DATA SEQUENCE DLKIALIYGK TGPLEAYAKQ TETGLXXGLE YATKGTXTLD GRKIVVITKD DATA SEQUENCE DQSKPDLSKA ALAEAYQDDG ADIAIGTSSS AAALADLPVA EENKKILIVE DATA SEQUENCE PAXXXXXXXX XXNRYIFRTG RNSSQDAISN AVAIGKQGVT IATLAQDYAF DATA SEQUENCE GRDGVAAFKE ALAKTGATLA TEEYVPTXXX XXTAVGQRLF DALKDKPGKK DATA SEQUENCE IIWVIWXXXX XPLTKLQDXD PKRYGIELST GGNILPALAA YKXXXXXEGA DATA SEQUENCE TYYYYDIPKN PINEWLVTEH QKRFNAPPDF FTAGGFSAAX AVVTAVQKAK DATA SEQUENCE STDTEKLIAA XEGXEFDTPK GKXVFRKEDH QALQSXYHFK VKVDPAVAWA DATA SEQUENCE VL 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.297 176.300 -0.004 0.000 2.045 14 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 15 L N 1.227 122.446 121.223 -0.008 0.000 2.316 15 L HA 0.491 4.802 4.340 -0.048 0.000 0.280 15 L C -0.921 175.943 176.870 -0.009 0.000 1.006 15 L CA -0.423 54.411 54.840 -0.010 0.000 0.836 15 L CB 0.513 42.562 42.059 -0.017 0.000 1.221 15 L HN 0.182 nan 8.230 nan 0.000 0.418 16 K N 6.516 126.915 120.400 -0.001 0.000 2.307 16 K HA 0.593 4.884 4.320 -0.048 0.000 0.263 16 K C -1.133 175.466 176.600 -0.002 0.000 0.973 16 K CA -0.369 55.916 56.287 -0.002 0.000 0.846 16 K CB 1.957 34.461 32.500 0.008 0.000 1.100 16 K HN 0.500 nan 8.250 nan 0.000 0.438 17 I N 2.115 122.672 120.570 -0.021 0.000 2.433 17 I HA 0.427 4.568 4.170 -0.048 0.000 0.292 17 I C -0.285 175.796 176.117 -0.060 0.000 1.001 17 I CA -1.052 60.228 61.300 -0.033 0.000 1.119 17 I CB 2.019 39.993 38.000 -0.044 0.000 1.289 17 I HN 0.553 nan 8.210 nan 0.000 0.438 18 A N 6.292 129.065 122.820 -0.078 0.000 2.305 18 A HA 0.738 5.029 4.320 -0.048 0.000 0.322 18 A C -0.956 176.542 177.584 -0.143 0.000 1.187 18 A CA -0.436 51.525 52.037 -0.127 0.000 0.825 18 A CB 1.095 19.978 19.000 -0.195 0.000 1.164 18 A HN 0.648 nan 8.150 nan 0.000 0.498 19 L N 4.684 125.791 121.223 -0.193 0.000 2.324 19 L HA 0.461 4.772 4.340 -0.048 0.000 0.274 19 L C -0.901 175.799 176.870 -0.283 0.000 1.012 19 L CA -0.307 54.371 54.840 -0.271 0.000 0.859 19 L CB 0.632 42.438 42.059 -0.421 0.000 1.224 19 L HN 0.555 nan 8.230 nan 0.000 0.429 20 I N 6.361 126.856 120.570 -0.124 0.000 2.428 20 I HA 0.360 4.501 4.170 -0.048 0.000 0.289 20 I C -0.206 176.009 176.117 0.164 0.000 1.019 20 I CA -0.291 61.021 61.300 0.021 0.000 1.351 20 I CB 0.405 38.411 38.000 0.009 0.000 1.412 20 I HN 0.734 nan 8.210 nan 0.000 0.513 21 Y N 1.282 121.576 120.300 -0.009 0.000 2.702 21 Y HA 0.550 5.070 4.550 -0.049 0.000 0.336 21 Y C 0.023 175.918 175.900 -0.008 0.000 1.203 21 Y CA -1.701 56.398 58.100 -0.001 0.000 1.072 21 Y CB 1.328 39.789 38.460 0.002 0.000 1.327 21 Y HN 0.518 nan 8.280 nan 0.000 0.456 22 G N 2.394 111.169 108.800 -0.042 0.000 3.343 22 G HA2 0.113 4.045 3.960 -0.048 0.000 0.264 22 G HA3 0.113 4.045 3.960 -0.048 0.000 0.264 22 G C 0.413 175.112 174.900 -0.336 0.000 0.884 22 G CA -0.371 44.632 45.100 -0.162 0.000 1.916 22 G HN 0.794 nan 8.290 nan 0.000 0.618 23 K N 0.498 120.510 120.400 -0.646 0.000 2.152 23 K HA -0.076 4.215 4.320 -0.048 0.000 0.206 23 K C 1.255 177.664 176.600 -0.319 0.000 1.048 23 K CA 1.455 57.342 56.287 -0.668 0.000 0.933 23 K CB 0.063 32.044 32.500 -0.865 0.000 0.721 23 K HN 0.528 nan 8.250 nan 0.000 0.447 24 T N -3.077 111.334 114.554 -0.237 0.000 2.926 24 T HA 0.680 5.001 4.350 -0.048 0.000 0.289 24 T C 0.369 174.992 174.700 -0.129 0.000 1.054 24 T CA -0.461 61.548 62.100 -0.151 0.000 1.015 24 T CB 1.943 70.745 68.868 -0.110 0.000 1.167 24 T HN 0.384 nan 8.240 nan 0.000 0.526 25 G N 1.491 110.229 108.800 -0.103 0.000 2.545 25 G HA2 -0.083 3.848 3.960 -0.048 0.000 0.216 25 G HA3 -0.083 3.848 3.960 -0.048 0.000 0.216 25 G C -1.944 172.893 174.900 -0.105 0.000 1.314 25 G CA -0.198 44.849 45.100 -0.089 0.000 0.906 25 G HN 0.739 nan 8.290 nan 0.000 0.563 26 P HA 0.023 nan 4.420 nan 0.000 0.218 26 P C 1.316 178.515 177.300 -0.167 0.000 1.149 26 P CA 1.385 64.422 63.100 -0.104 0.000 0.817 26 P CB 0.030 31.691 31.700 -0.065 0.000 0.785 27 L N 0.395 121.515 121.223 -0.172 0.000 3.094 27 L HA 0.217 4.528 4.340 -0.048 0.000 0.254 27 L C 2.075 178.782 176.870 -0.272 0.000 1.298 27 L CA -0.177 54.505 54.840 -0.262 0.000 1.050 27 L CB -0.304 41.700 42.059 -0.091 0.000 1.420 27 L HN 0.023 nan 8.230 nan 0.000 0.548 28 E N 0.757 120.810 120.200 -0.246 0.000 2.208 28 E HA -0.147 4.174 4.350 -0.048 0.000 0.193 28 E C 1.916 178.406 176.600 -0.183 0.000 0.988 28 E CA 1.135 57.414 56.400 -0.201 0.000 0.828 28 E CB 0.196 29.798 29.700 -0.163 0.000 0.763 28 E HN 0.436 nan 8.360 nan 0.000 0.478 29 A N 0.859 123.534 122.820 -0.242 0.000 1.898 29 A HA -0.078 4.213 4.320 -0.048 0.000 0.214 29 A C 1.782 179.327 177.584 -0.066 0.000 1.183 29 A CA 0.869 52.814 52.037 -0.153 0.000 0.622 29 A CB -0.673 18.228 19.000 -0.166 0.000 0.824 29 A HN 0.272 nan 8.150 nan 0.000 0.444 30 Y N 0.141 120.293 120.300 -0.245 0.000 2.097 30 Y HA -0.123 4.397 4.550 -0.050 0.000 0.282 30 Y C 3.009 178.763 175.900 -0.244 0.000 1.152 30 Y CA 0.288 58.083 58.100 -0.509 0.000 1.136 30 Y CB -1.471 36.429 38.460 -0.934 0.000 0.975 30 Y HN 0.313 nan 8.280 nan 0.000 0.498 31 A N 0.577 123.399 122.820 0.004 0.000 1.917 31 A HA -0.261 4.030 4.320 -0.048 0.000 0.219 31 A C 2.291 179.979 177.584 0.172 0.000 1.182 31 A CA 2.186 54.279 52.037 0.094 0.000 0.633 31 A CB -0.642 18.290 19.000 -0.114 0.000 0.819 31 A HN 0.457 nan 8.150 nan 0.000 0.448 32 K N -0.743 119.697 120.400 0.067 0.000 2.097 32 K HA -0.184 4.107 4.320 -0.048 0.000 0.206 32 K C 2.263 178.925 176.600 0.104 0.000 1.049 32 K CA 1.679 58.017 56.287 0.086 0.000 0.933 32 K CB -0.223 32.292 32.500 0.025 0.000 0.717 32 K HN 0.668 nan 8.250 nan 0.000 0.442 33 Q N 0.024 119.895 119.800 0.119 0.000 2.137 33 Q HA -0.060 4.251 4.340 -0.048 0.000 0.198 33 Q C 2.056 178.155 176.000 0.164 0.000 0.960 33 Q CA 1.432 57.324 55.803 0.147 0.000 0.847 33 Q CB -0.049 28.827 28.738 0.230 0.000 0.915 33 Q HN 0.274 nan 8.270 nan 0.000 0.448 34 T N 1.152 115.813 114.554 0.180 0.000 2.699 34 T HA -0.249 4.072 4.350 -0.048 0.000 0.268 34 T C 1.650 176.415 174.700 0.108 0.000 1.036 34 T CA 1.743 63.937 62.100 0.157 0.000 1.147 34 T CB -0.187 68.777 68.868 0.161 0.000 0.862 34 T HN 0.418 nan 8.240 nan 0.000 0.446 35 E N 0.456 120.727 120.200 0.118 0.000 2.028 35 E HA -0.141 4.181 4.350 -0.048 0.000 0.190 35 E C 2.247 178.890 176.600 0.072 0.000 0.984 35 E CA 1.395 57.829 56.400 0.057 0.000 0.800 35 E CB -0.207 29.560 29.700 0.112 0.000 0.758 35 E HN 0.344 nan 8.360 nan 0.000 0.448 36 T N 0.103 114.709 114.554 0.087 0.000 2.653 36 T HA -0.197 4.124 4.350 -0.048 0.000 0.268 36 T C 1.714 176.506 174.700 0.154 0.000 1.035 36 T CA 1.488 63.640 62.100 0.088 0.000 1.154 36 T CB -0.787 68.068 68.868 -0.022 0.000 0.862 36 T HN 0.462 nan 8.240 nan 0.000 0.441 37 G N 1.152 110.050 108.800 0.163 0.000 2.422 37 G HA2 0.005 3.936 3.960 -0.048 0.000 0.218 37 G HA3 0.005 3.936 3.960 -0.048 0.000 0.218 37 G C 0.739 175.709 174.900 0.116 0.000 1.146 37 G CA 0.262 45.493 45.100 0.219 0.000 0.769 37 G HN 0.423 nan 8.290 nan 0.000 0.547 42 L N 1.045 122.089 121.223 -0.297 0.000 2.027 42 L HA 0.069 4.380 4.340 -0.048 0.000 0.206 42 L C 2.569 179.374 176.870 -0.107 0.000 1.074 42 L CA 1.965 56.713 54.840 -0.153 0.000 0.745 42 L CB -0.342 41.663 42.059 -0.091 0.000 0.898 42 L HN 0.436 nan 8.230 nan 0.000 0.433 43 E N 0.058 120.225 120.200 -0.054 0.000 2.021 43 E HA -0.336 3.985 4.350 -0.048 0.000 0.200 43 E C 2.266 178.775 176.600 -0.150 0.000 1.015 43 E CA 2.082 58.475 56.400 -0.011 0.000 0.824 43 E CB -0.364 29.442 29.700 0.177 0.000 0.762 43 E HN 0.403 nan 8.360 nan 0.000 0.454 44 Y N 0.728 120.725 120.300 -0.505 0.000 2.151 44 Y HA -0.243 4.278 4.550 -0.048 0.000 0.284 44 Y C 2.030 177.701 175.900 -0.382 0.000 1.166 44 Y CA 1.909 59.553 58.100 -0.759 0.000 1.163 44 Y CB -0.667 37.228 38.460 -0.942 0.000 0.974 44 Y HN 0.178 nan 8.280 nan 0.000 0.511 45 A N -0.892 121.927 122.820 -0.001 0.000 2.019 45 A HA -0.166 4.126 4.320 -0.048 0.000 0.219 45 A C 2.007 179.530 177.584 -0.101 0.000 1.164 45 A CA 2.212 54.254 52.037 0.009 0.000 0.644 45 A CB -1.166 17.825 19.000 -0.015 0.000 0.805 45 A HN 0.601 nan 8.150 nan 0.000 0.449 46 T N -4.901 109.573 114.554 -0.132 0.000 3.085 46 T HA 0.330 4.651 4.350 -0.048 0.000 0.264 46 T C 0.418 175.039 174.700 -0.133 0.000 1.019 46 T CA 0.305 62.339 62.100 -0.109 0.000 0.910 46 T CB -0.167 68.658 68.868 -0.071 0.000 1.059 46 T HN 0.441 nan 8.240 nan 0.000 0.542 47 K N 0.921 121.192 120.400 -0.214 0.000 3.071 47 K HA -0.201 4.090 4.320 -0.048 0.000 0.265 47 K C 1.210 177.751 176.600 -0.099 0.000 1.060 47 K CA 0.434 56.598 56.287 -0.204 0.000 0.767 47 K CB -1.883 30.514 32.500 -0.172 0.000 1.241 47 K HN 0.878 nan 8.250 nan 0.000 0.486 48 G N -0.988 107.770 108.800 -0.069 0.000 2.253 48 G HA2 -0.401 3.530 3.960 -0.048 0.000 0.251 48 G HA3 -0.401 3.530 3.960 -0.048 0.000 0.251 48 G C 0.408 175.302 174.900 -0.010 0.000 0.998 48 G CA 0.911 46.008 45.100 -0.006 0.000 0.621 48 G HN 0.834 nan 8.290 nan 0.000 0.524 52 L N 2.671 123.878 121.223 -0.027 0.000 2.372 52 L HA 0.700 5.011 4.340 -0.048 0.000 0.274 52 L C -0.615 176.242 176.870 -0.022 0.000 0.988 52 L CA 0.429 55.252 54.840 -0.027 0.000 0.833 52 L CB 1.107 43.148 42.059 -0.030 0.000 1.236 52 L HN 0.889 nan 8.230 nan 0.000 0.410 53 D N 4.346 124.734 120.400 -0.020 0.000 2.708 53 D HA -0.181 4.430 4.640 -0.048 0.000 0.236 53 D C 1.072 177.363 176.300 -0.014 0.000 1.146 53 D CA 1.690 55.680 54.000 -0.016 0.000 0.662 53 D CB -1.282 39.509 40.800 -0.015 0.000 1.059 53 D HN 1.295 nan 8.370 nan 0.000 0.428 54 G N -0.754 108.038 108.800 -0.014 0.000 2.175 54 G HA2 -0.369 3.562 3.960 -0.048 0.000 0.244 54 G HA3 -0.369 3.562 3.960 -0.048 0.000 0.244 54 G C 0.279 175.172 174.900 -0.011 0.000 0.982 54 G CA 0.160 45.253 45.100 -0.012 0.000 0.641 54 G HN 0.512 nan 8.290 nan 0.000 0.527 55 R N 0.795 121.287 120.500 -0.013 0.000 2.207 55 R HA 0.378 4.689 4.340 -0.048 0.000 0.334 55 R C 0.474 176.766 176.300 -0.014 0.000 1.013 55 R CA -0.704 55.388 56.100 -0.013 0.000 0.858 55 R CB 0.952 31.244 30.300 -0.014 0.000 1.094 55 R HN 0.020 nan 8.270 nan 0.000 0.457 56 K N 3.356 123.749 120.400 -0.011 0.000 2.485 56 K HA 0.077 4.368 4.320 -0.048 0.000 0.277 56 K C -0.125 176.467 176.600 -0.013 0.000 0.990 56 K CA 0.373 56.654 56.287 -0.011 0.000 0.994 56 K CB 0.531 33.027 32.500 -0.007 0.000 0.906 56 K HN 0.555 nan 8.250 nan 0.000 0.488 57 I N 4.161 124.722 120.570 -0.015 0.000 2.336 57 I HA 0.131 4.272 4.170 -0.048 0.000 0.292 57 I C -0.414 175.693 176.117 -0.016 0.000 0.991 57 I CA -0.819 60.470 61.300 -0.019 0.000 1.227 57 I CB 1.647 39.632 38.000 -0.026 0.000 1.366 57 I HN 0.133 nan 8.210 nan 0.000 0.466 58 V N 7.420 127.324 119.914 -0.017 0.000 2.555 58 V HA 0.449 4.540 4.120 -0.048 0.000 0.302 58 V C -0.209 175.870 176.094 -0.024 0.000 1.038 58 V CA -0.693 61.598 62.300 -0.016 0.000 0.887 58 V CB 2.159 33.976 31.823 -0.011 0.000 0.991 58 V HN 0.348 nan 8.190 nan 0.000 0.434 59 V N 5.989 125.886 119.914 -0.028 0.000 2.495 59 V HA 0.566 4.657 4.120 -0.048 0.000 0.298 59 V C -0.448 175.618 176.094 -0.047 0.000 1.031 59 V CA -0.413 61.860 62.300 -0.045 0.000 0.871 59 V CB 1.790 33.582 31.823 -0.051 0.000 0.988 59 V HN 0.717 nan 8.190 nan 0.000 0.432 60 I N 3.983 124.514 120.570 -0.064 0.000 2.418 60 I HA 0.509 4.650 4.170 -0.048 0.000 0.287 60 I C 0.235 176.297 176.117 -0.091 0.000 1.008 60 I CA -0.400 60.865 61.300 -0.058 0.000 1.104 60 I CB 2.187 40.157 38.000 -0.050 0.000 1.264 60 I HN 0.679 nan 8.210 nan 0.000 0.438 61 T N 2.533 117.048 114.554 -0.064 0.000 2.795 61 T HA 0.549 4.870 4.350 -0.048 0.000 0.282 61 T C -0.361 174.379 174.700 0.066 0.000 0.980 61 T CA -1.003 61.049 62.100 -0.080 0.000 1.012 61 T CB 1.435 70.260 68.868 -0.070 0.000 0.936 61 T HN 0.302 nan 8.240 nan 0.000 0.457 62 K N 2.896 123.360 120.400 0.107 0.000 2.358 62 K HA 0.340 4.631 4.320 -0.048 0.000 0.260 62 K C -1.020 175.745 176.600 0.275 0.000 0.956 62 K CA -0.703 55.669 56.287 0.141 0.000 0.834 62 K CB 2.054 34.579 32.500 0.042 0.000 1.102 62 K HN 0.777 nan 8.250 nan 0.000 0.431 63 D N 2.509 123.005 120.400 0.160 0.000 2.325 63 D HA 0.012 4.623 4.640 -0.048 0.000 0.251 63 D C 0.353 176.664 176.300 0.018 0.000 1.196 63 D CA -0.158 53.857 54.000 0.026 0.000 0.866 63 D CB 0.838 41.599 40.800 -0.064 0.000 1.101 63 D HN 0.486 nan 8.370 nan 0.000 0.476 64 D N 2.498 122.910 120.400 0.021 0.000 2.349 64 D HA -0.072 4.539 4.640 -0.048 0.000 0.214 64 D C 0.492 176.783 176.300 -0.015 0.000 1.063 64 D CA 0.161 54.168 54.000 0.012 0.000 0.847 64 D CB -0.283 40.536 40.800 0.032 0.000 0.933 64 D HN 0.592 nan 8.370 nan 0.000 0.513 65 Q N -0.831 118.940 119.800 -0.048 0.000 2.393 65 Q HA -0.294 4.017 4.340 -0.048 0.000 0.235 65 Q C 0.012 175.986 176.000 -0.043 0.000 0.823 65 Q CA 0.883 56.650 55.803 -0.059 0.000 1.284 65 Q CB -2.307 26.403 28.738 -0.046 0.000 1.669 65 Q HN 0.260 nan 8.270 nan 0.000 0.597 66 S N -1.656 114.029 115.700 -0.025 0.000 3.228 66 S HA -0.173 4.268 4.470 -0.048 0.000 0.282 66 S C -0.126 174.474 174.600 0.000 0.000 1.286 66 S CA 1.552 59.748 58.200 -0.006 0.000 1.066 66 S CB -0.539 62.652 63.200 -0.015 0.000 1.277 66 S HN 0.446 nan 8.310 nan 0.000 0.661 67 K N 1.056 121.454 120.400 -0.003 0.000 2.285 67 K HA 0.245 4.536 4.320 -0.048 0.000 0.286 67 K C -1.891 174.714 176.600 0.009 0.000 1.072 67 K CA -2.064 54.224 56.287 0.001 0.000 0.913 67 K CB 0.761 33.258 32.500 -0.004 0.000 1.067 67 K HN -0.010 nan 8.250 nan 0.000 0.479 68 P HA -0.257 nan 4.420 nan 0.000 0.215 68 P C 0.885 178.194 177.300 0.014 0.000 1.153 68 P CA 1.339 64.449 63.100 0.017 0.000 0.853 68 P CB 0.159 31.869 31.700 0.017 0.000 0.788 69 D N -0.444 119.961 120.400 0.010 0.000 2.149 69 D HA -0.128 4.483 4.640 -0.048 0.000 0.201 69 D C 1.999 178.303 176.300 0.007 0.000 0.972 69 D CA 0.932 54.937 54.000 0.008 0.000 0.835 69 D CB -0.885 39.918 40.800 0.005 0.000 0.966 69 D HN 0.161 nan 8.370 nan 0.000 0.476 70 L N 0.557 121.783 121.223 0.006 0.000 2.046 70 L HA -0.161 4.150 4.340 -0.048 0.000 0.208 70 L C 2.885 179.759 176.870 0.008 0.000 1.077 70 L CA 1.207 56.050 54.840 0.005 0.000 0.747 70 L CB -0.440 41.619 42.059 0.001 0.000 0.896 70 L HN 0.125 nan 8.230 nan 0.000 0.432 71 S N -0.227 115.481 115.700 0.012 0.000 2.368 71 S HA -0.168 4.273 4.470 -0.048 0.000 0.224 71 S C 1.868 176.475 174.600 0.011 0.000 1.029 71 S CA 1.213 59.423 58.200 0.016 0.000 0.988 71 S CB 0.023 63.238 63.200 0.024 0.000 0.838 71 S HN 0.366 nan 8.310 nan 0.000 0.462 72 K N 1.032 121.441 120.400 0.015 0.000 2.209 72 K HA 0.016 4.307 4.320 -0.048 0.000 0.204 72 K C 2.263 178.872 176.600 0.015 0.000 1.048 72 K CA 1.071 57.369 56.287 0.019 0.000 0.940 72 K CB -0.262 32.251 32.500 0.021 0.000 0.729 72 K HN 0.391 nan 8.250 nan 0.000 0.451 73 A N 1.991 124.817 122.820 0.009 0.000 1.840 73 A HA -0.017 4.274 4.320 -0.048 0.000 0.214 73 A C 2.505 180.087 177.584 -0.003 0.000 1.198 73 A CA 1.513 53.554 52.037 0.007 0.000 0.608 73 A CB -0.855 18.149 19.000 0.006 0.000 0.839 73 A HN 0.277 nan 8.150 nan 0.000 0.443 74 A N -0.450 122.366 122.820 -0.008 0.000 1.903 74 A HA -0.169 4.122 4.320 -0.048 0.000 0.219 74 A C 2.169 179.715 177.584 -0.063 0.000 1.191 74 A CA 2.005 54.030 52.037 -0.020 0.000 0.638 74 A CB -0.736 18.263 19.000 -0.002 0.000 0.823 74 A HN 0.776 nan 8.150 nan 0.000 0.451 75 L N -0.755 120.422 121.223 -0.076 0.000 2.141 75 L HA 0.037 4.348 4.340 -0.048 0.000 0.209 75 L C 2.608 179.386 176.870 -0.153 0.000 1.094 75 L CA 1.846 56.577 54.840 -0.181 0.000 0.763 75 L CB -0.611 41.375 42.059 -0.122 0.000 0.908 75 L HN 0.357 nan 8.230 nan 0.000 0.437 76 A N -0.626 122.186 122.820 -0.013 0.000 1.841 76 A HA -0.252 4.039 4.320 -0.048 0.000 0.214 76 A C 2.272 179.880 177.584 0.040 0.000 1.195 76 A CA 1.658 53.732 52.037 0.061 0.000 0.611 76 A CB -0.830 18.197 19.000 0.045 0.000 0.835 76 A HN 0.549 nan 8.150 nan 0.000 0.443 77 E N -0.213 119.989 120.200 0.003 0.000 2.048 77 E HA -0.240 4.081 4.350 -0.048 0.000 0.202 77 E C 2.180 178.769 176.600 -0.017 0.000 1.021 77 E CA 1.571 57.970 56.400 -0.001 0.000 0.825 77 E CB -0.360 29.335 29.700 -0.009 0.000 0.756 77 E HN 0.512 nan 8.360 nan 0.000 0.454 78 A N -0.056 122.714 122.820 -0.084 0.000 1.940 78 A HA -0.250 4.041 4.320 -0.048 0.000 0.221 78 A C 1.990 179.519 177.584 -0.091 0.000 1.190 78 A CA 2.081 54.033 52.037 -0.141 0.000 0.647 78 A CB -0.993 17.840 19.000 -0.277 0.000 0.821 78 A HN 0.464 nan 8.150 nan 0.000 0.457 79 Y N -0.658 119.636 120.300 -0.011 0.000 2.153 79 Y HA -0.089 4.432 4.550 -0.048 0.000 0.289 79 Y C 2.825 178.716 175.900 -0.014 0.000 1.119 79 Y CA 1.346 59.437 58.100 -0.015 0.000 1.116 79 Y CB -1.020 37.425 38.460 -0.024 0.000 1.004 79 Y HN 0.422 nan 8.280 nan 0.000 0.501 80 Q N -0.166 119.737 119.800 0.171 0.000 2.016 80 Q HA -0.154 4.157 4.340 -0.048 0.000 0.200 80 Q C 1.539 177.571 176.000 0.054 0.000 0.978 80 Q CA 1.669 57.524 55.803 0.086 0.000 0.833 80 Q CB -0.092 28.683 28.738 0.063 0.000 0.895 80 Q HN 0.409 nan 8.270 nan 0.000 0.427 81 D N 0.481 120.907 120.400 0.042 0.000 2.146 81 D HA -0.089 4.522 4.640 -0.048 0.000 0.209 81 D C 1.416 177.730 176.300 0.023 0.000 0.973 81 D CA 0.960 54.975 54.000 0.025 0.000 0.860 81 D CB -0.285 40.524 40.800 0.015 0.000 1.015 81 D HN 0.125 nan 8.370 nan 0.000 0.465 82 D N -0.109 120.302 120.400 0.019 0.000 2.224 82 D HA 0.001 4.612 4.640 -0.048 0.000 0.205 82 D C 1.300 177.614 176.300 0.023 0.000 0.965 82 D CA 1.303 55.310 54.000 0.012 0.000 0.852 82 D CB 0.351 41.147 40.800 -0.006 0.000 0.947 82 D HN 0.340 nan 8.370 nan 0.000 0.494 83 G N 1.006 109.833 108.800 0.046 0.000 2.137 83 G HA2 -0.242 3.689 3.960 -0.048 0.000 0.237 83 G HA3 -0.242 3.689 3.960 -0.048 0.000 0.237 83 G C 0.484 175.428 174.900 0.073 0.000 1.002 83 G CA 0.235 45.370 45.100 0.058 0.000 0.702 83 G HN 0.581 nan 8.290 nan 0.000 0.515 84 A N 0.069 122.938 122.820 0.082 0.000 2.561 84 A HA 0.388 4.679 4.320 -0.048 0.000 0.251 84 A C 1.239 178.922 177.584 0.164 0.000 1.062 84 A CA 1.000 53.085 52.037 0.080 0.000 0.761 84 A CB 0.185 19.188 19.000 0.004 0.000 0.986 84 A HN 0.362 nan 8.150 nan 0.000 0.510 85 D N 1.049 121.509 120.400 0.100 0.000 2.347 85 D HA 0.145 4.756 4.640 -0.048 0.000 0.215 85 D C 0.272 176.643 176.300 0.118 0.000 0.976 85 D CA 1.058 55.111 54.000 0.088 0.000 0.884 85 D CB 0.154 40.978 40.800 0.040 0.000 0.915 85 D HN 0.637 nan 8.370 nan 0.000 0.526 86 I N -0.906 119.759 120.570 0.159 0.000 2.961 86 I HA 0.412 4.553 4.170 -0.048 0.000 0.303 86 I C -2.136 174.071 176.117 0.149 0.000 1.505 86 I CA -0.659 60.746 61.300 0.174 0.000 0.964 86 I CB 2.040 40.079 38.000 0.065 0.000 1.348 86 I HN -0.226 nan 8.210 nan 0.000 0.508 87 A N 5.970 128.880 122.820 0.151 0.000 2.498 87 A HA 0.885 5.176 4.320 -0.048 0.000 0.298 87 A C -1.622 175.980 177.584 0.030 0.000 1.075 87 A CA -0.504 51.547 52.037 0.022 0.000 0.714 87 A CB 1.632 20.569 19.000 -0.105 0.000 1.299 87 A HN 0.541 nan 8.150 nan 0.000 0.407 88 I N 0.870 121.430 120.570 -0.017 0.000 2.545 88 I HA 0.738 4.879 4.170 -0.048 0.000 0.292 88 I C 0.450 176.566 176.117 -0.002 0.000 1.040 88 I CA -0.182 61.120 61.300 0.004 0.000 1.068 88 I CB 2.437 40.427 38.000 -0.017 0.000 1.251 88 I HN 1.062 nan 8.210 nan 0.000 0.424 89 G N 2.543 111.367 108.800 0.041 0.000 2.321 89 G HA2 0.422 4.353 3.960 -0.048 0.000 0.298 89 G HA3 0.422 4.353 3.960 -0.048 0.000 0.298 89 G C -1.417 173.532 174.900 0.082 0.000 1.385 89 G CA -0.206 44.927 45.100 0.056 0.000 0.856 89 G HN 0.631 nan 8.290 nan 0.000 0.584 90 T N -1.947 112.662 114.554 0.091 0.000 2.696 90 T HA 0.632 4.953 4.350 -0.048 0.000 0.291 90 T C 1.591 176.361 174.700 0.117 0.000 1.095 90 T CA 0.959 63.121 62.100 0.102 0.000 1.026 90 T CB 1.202 70.125 68.868 0.092 0.000 1.390 90 T HN 0.801 nan 8.240 nan 0.000 0.513 91 S N 0.536 116.311 115.700 0.126 0.000 2.359 91 S HA 0.032 4.473 4.470 -0.048 0.000 0.224 91 S C 1.061 175.728 174.600 0.111 0.000 1.035 91 S CA 1.215 59.483 58.200 0.113 0.000 1.018 91 S CB -0.377 62.873 63.200 0.083 0.000 0.876 91 S HN 0.666 nan 8.310 nan 0.000 0.448 92 S N 0.282 116.035 115.700 0.088 0.000 2.586 92 S HA 0.300 4.741 4.470 -0.048 0.000 0.274 92 S C 1.180 175.830 174.600 0.084 0.000 1.281 92 S CA -0.588 57.661 58.200 0.081 0.000 1.035 92 S CB 1.134 64.367 63.200 0.055 0.000 0.962 92 S HN 0.381 nan 8.310 nan 0.000 0.512 93 S N 4.083 119.834 115.700 0.085 0.000 2.357 93 S HA -0.051 4.390 4.470 -0.048 0.000 0.221 93 S C 2.204 176.841 174.600 0.060 0.000 1.031 93 S CA 0.901 59.148 58.200 0.078 0.000 0.982 93 S CB -0.828 62.417 63.200 0.075 0.000 0.853 93 S HN 0.854 nan 8.310 nan 0.000 0.458 94 A N 2.075 124.926 122.820 0.051 0.000 1.883 94 A HA 0.095 4.386 4.320 -0.048 0.000 0.217 94 A C 2.414 180.021 177.584 0.039 0.000 1.186 94 A CA 1.838 53.899 52.037 0.040 0.000 0.624 94 A CB -1.264 17.756 19.000 0.033 0.000 0.822 94 A HN 0.581 nan 8.150 nan 0.000 0.444 95 A N -0.485 122.360 122.820 0.041 0.000 1.969 95 A HA 0.247 4.538 4.320 -0.048 0.000 0.218 95 A C 2.416 180.027 177.584 0.045 0.000 1.169 95 A CA 1.786 53.846 52.037 0.039 0.000 0.635 95 A CB -0.798 18.224 19.000 0.038 0.000 0.810 95 A HN 1.023 nan 8.150 nan 0.000 0.445 96 A N -0.594 122.259 122.820 0.055 0.000 1.969 96 A HA 0.036 4.327 4.320 -0.048 0.000 0.218 96 A C 2.087 179.704 177.584 0.055 0.000 1.169 96 A CA 1.522 53.596 52.037 0.062 0.000 0.635 96 A CB -0.463 18.583 19.000 0.076 0.000 0.810 96 A HN 0.600 nan 8.150 nan 0.000 0.445 97 L N -0.638 120.614 121.223 0.048 0.000 2.156 97 L HA 0.076 4.388 4.340 -0.048 0.000 0.208 97 L C 2.614 179.504 176.870 0.034 0.000 1.095 97 L CA 1.697 56.561 54.840 0.040 0.000 0.770 97 L CB -0.413 41.667 42.059 0.035 0.000 0.914 97 L HN 0.308 nan 8.230 nan 0.000 0.439 98 A N -0.735 122.104 122.820 0.032 0.000 1.972 98 A HA -0.198 4.093 4.320 -0.048 0.000 0.219 98 A C 1.861 179.463 177.584 0.031 0.000 1.169 98 A CA 1.856 53.910 52.037 0.027 0.000 0.635 98 A CB -0.650 18.364 19.000 0.024 0.000 0.810 98 A HN 0.509 nan 8.150 nan 0.000 0.446 99 D N -0.342 120.082 120.400 0.040 0.000 2.224 99 D HA -0.040 4.571 4.640 -0.048 0.000 0.205 99 D C 1.664 177.999 176.300 0.058 0.000 0.965 99 D CA 0.395 54.425 54.000 0.050 0.000 0.852 99 D CB -0.245 40.587 40.800 0.054 0.000 0.947 99 D HN 0.237 nan 8.370 nan 0.000 0.494 100 L N 1.078 122.332 121.223 0.050 0.000 1.997 100 L HA -0.169 4.142 4.340 -0.048 0.000 0.216 100 L C -0.507 176.382 176.870 0.031 0.000 1.074 100 L CA 2.065 56.933 54.840 0.048 0.000 0.763 100 L CB -2.105 39.976 42.059 0.037 0.000 0.890 100 L HN 0.079 nan 8.230 nan 0.000 0.434 101 P HA -0.143 nan 4.420 nan 0.000 0.215 101 P C 2.116 179.405 177.300 -0.019 0.000 1.157 101 P CA 1.243 64.341 63.100 -0.003 0.000 0.874 101 P CB -0.016 31.686 31.700 0.002 0.000 0.790 102 V N 0.344 120.269 119.914 0.017 0.000 2.282 102 V HA -0.327 3.764 4.120 -0.048 0.000 0.249 102 V C 2.507 178.612 176.094 0.019 0.000 1.057 102 V CA 2.372 64.698 62.300 0.042 0.000 1.032 102 V CB -1.891 29.993 31.823 0.100 0.000 0.645 102 V HN 0.129 nan 8.190 nan 0.000 0.447 103 A N -0.548 122.302 122.820 0.049 0.000 1.892 103 A HA -0.338 3.953 4.320 -0.048 0.000 0.218 103 A C 2.315 179.643 177.584 -0.427 0.000 1.188 103 A CA 2.364 54.352 52.037 -0.081 0.000 0.631 103 A CB -0.619 18.413 19.000 0.053 0.000 0.822 103 A HN 0.640 nan 8.150 nan 0.000 0.447 104 E N -0.553 119.428 120.200 -0.365 0.000 2.077 104 E HA -0.210 4.111 4.350 -0.048 0.000 0.193 104 E C 1.868 178.219 176.600 -0.415 0.000 0.989 104 E CA 1.240 57.314 56.400 -0.544 0.000 0.800 104 E CB -0.118 29.483 29.700 -0.165 0.000 0.746 104 E HN 0.734 nan 8.360 nan 0.000 0.452 105 E N -0.248 119.813 120.200 -0.231 0.000 2.401 105 E HA -0.135 4.186 4.350 -0.048 0.000 0.199 105 E C 0.881 177.366 176.600 -0.192 0.000 1.023 105 E CA 0.818 57.123 56.400 -0.158 0.000 0.859 105 E CB 0.083 29.736 29.700 -0.078 0.000 0.780 105 E HN 0.190 nan 8.360 nan 0.000 0.523 106 N N -0.549 117.965 118.700 -0.310 0.000 2.171 106 N HA 0.115 4.826 4.740 -0.048 0.000 0.212 106 N C -0.733 174.528 175.510 -0.415 0.000 1.184 106 N CA -0.058 52.785 53.050 -0.344 0.000 0.888 106 N CB 0.629 38.842 38.487 -0.456 0.000 1.038 106 N HN -0.121 nan 8.380 nan 0.000 0.517 107 K N -0.035 120.056 120.400 -0.516 0.000 3.071 107 K HA -0.223 4.068 4.320 -0.048 0.000 0.265 107 K C -0.996 175.411 176.600 -0.321 0.000 1.060 107 K CA 0.854 56.875 56.287 -0.444 0.000 0.767 107 K CB -0.973 31.435 32.500 -0.153 0.000 1.241 107 K HN 0.225 nan 8.250 nan 0.000 0.486 108 K N 0.078 120.169 120.400 -0.516 0.000 2.435 108 K HA 0.457 4.748 4.320 -0.048 0.000 0.251 108 K C -0.205 176.325 176.600 -0.116 0.000 0.954 108 K CA -0.929 55.147 56.287 -0.352 0.000 0.820 108 K CB 1.688 33.733 32.500 -0.757 0.000 1.292 108 K HN -0.000 nan 8.250 nan 0.000 0.436 109 I N 2.977 123.624 120.570 0.129 0.000 2.496 109 I HA 0.060 4.201 4.170 -0.048 0.000 0.285 109 I C -0.412 175.873 176.117 0.279 0.000 1.080 109 I CA -0.381 61.075 61.300 0.260 0.000 1.404 109 I CB 0.496 38.638 38.000 0.236 0.000 1.403 109 I HN 0.283 nan 8.210 nan 0.000 0.539 110 L N 8.615 130.005 121.223 0.279 0.000 2.322 110 L HA 0.563 4.874 4.340 -0.048 0.000 0.281 110 L C -0.683 176.315 176.870 0.213 0.000 1.014 110 L CA -0.096 54.884 54.840 0.233 0.000 0.815 110 L CB 1.289 43.472 42.059 0.207 0.000 1.247 110 L HN 0.364 nan 8.230 nan 0.000 0.421 111 I N 5.663 126.330 120.570 0.161 0.000 2.321 111 I HA 0.291 4.432 4.170 -0.048 0.000 0.291 111 I C -0.528 175.674 176.117 0.142 0.000 0.998 111 I CA -0.892 60.506 61.300 0.163 0.000 1.227 111 I CB 1.695 39.761 38.000 0.111 0.000 1.368 111 I HN 0.264 nan 8.210 nan 0.000 0.466 112 V N 6.002 126.013 119.914 0.162 0.000 2.372 112 V HA 0.264 4.355 4.120 -0.048 0.000 0.261 112 V C -0.102 176.076 176.094 0.139 0.000 1.055 112 V CA 0.060 62.442 62.300 0.137 0.000 0.930 112 V CB 0.527 32.430 31.823 0.133 0.000 1.031 112 V HN 0.716 nan 8.190 nan 0.000 0.479 113 E N 7.297 127.569 120.200 0.121 0.000 2.343 113 E HA 0.438 4.759 4.350 -0.048 0.000 0.288 113 E C -2.655 174.018 176.600 0.122 0.000 0.907 113 E CA -1.265 55.206 56.400 0.118 0.000 0.792 113 E CB 2.583 32.344 29.700 0.102 0.000 1.275 113 E HN 0.249 nan 8.360 nan 0.000 0.402 114 P HA 0.236 nan 4.420 nan 0.000 0.226 114 P C -0.187 177.229 177.300 0.195 0.000 1.160 114 P CA 0.990 64.203 63.100 0.189 0.000 0.837 114 P CB 0.240 32.147 31.700 0.343 0.000 0.860 127 R N 0.744 121.026 120.500 -0.364 0.000 2.346 127 R HA 0.027 4.338 4.340 -0.048 0.000 0.208 127 R C -0.365 175.605 176.300 -0.549 0.000 1.052 127 R CA 1.132 56.869 56.100 -0.605 0.000 1.116 127 R CB -0.382 29.623 30.300 -0.491 0.000 1.003 127 R HN 0.620 nan 8.270 nan 0.000 0.482 128 Y N -0.071 120.125 120.300 -0.173 0.000 2.430 128 Y HA 0.335 4.856 4.550 -0.048 0.000 0.254 128 Y C 0.601 176.482 175.900 -0.031 0.000 1.088 128 Y CA -0.782 57.294 58.100 -0.040 0.000 1.267 128 Y CB 0.745 39.189 38.460 -0.026 0.000 1.204 128 Y HN -0.024 nan 8.280 nan 0.000 0.515 129 I N 0.809 121.361 120.570 -0.030 0.000 2.428 129 I HA 0.147 4.288 4.170 -0.048 0.000 0.289 129 I C -0.787 175.213 176.117 -0.196 0.000 1.019 129 I CA -0.666 60.627 61.300 -0.012 0.000 1.351 129 I CB 0.076 38.064 38.000 -0.019 0.000 1.412 129 I HN -0.077 nan 8.210 nan 0.000 0.513 130 F N 4.839 124.828 119.950 0.065 0.000 2.547 130 F HA 0.527 5.025 4.527 -0.049 0.000 0.316 130 F C 0.532 176.404 175.800 0.119 0.000 1.121 130 F CA -0.704 57.285 58.000 -0.019 0.000 0.911 130 F CB 1.665 40.408 39.000 -0.428 0.000 1.179 130 F HN 0.329 nan 8.300 nan 0.000 0.443 131 R N 0.456 121.188 120.500 0.386 0.000 2.797 131 R HA 0.514 4.825 4.340 -0.048 0.000 0.251 131 R C 0.247 176.792 176.300 0.408 0.000 1.107 131 R CA -0.796 55.497 56.100 0.323 0.000 1.084 131 R CB 1.337 31.766 30.300 0.215 0.000 1.205 131 R HN 0.549 nan 8.270 nan 0.000 0.515 132 T N -0.335 114.384 114.554 0.275 0.000 3.040 132 T HA 0.243 4.564 4.350 -0.048 0.000 0.250 132 T C 0.113 174.912 174.700 0.165 0.000 1.058 132 T CA 0.684 62.928 62.100 0.239 0.000 0.988 132 T CB 0.272 69.249 68.868 0.181 0.000 0.993 132 T HN 0.878 nan 8.240 nan 0.000 0.519 133 G N 1.974 110.863 108.800 0.149 0.000 2.770 133 G HA2 -0.049 3.882 3.960 -0.048 0.000 0.686 133 G HA3 -0.049 3.882 3.960 -0.048 0.000 0.686 133 G C -1.071 173.872 174.900 0.073 0.000 1.180 133 G CA -1.250 43.906 45.100 0.092 0.000 0.767 133 G HN 0.222 nan 8.290 nan 0.000 0.646 134 R N 1.022 121.549 120.500 0.045 0.000 2.539 134 R HA 0.601 4.912 4.340 -0.048 0.000 0.275 134 R C 0.576 176.870 176.300 -0.011 0.000 1.077 134 R CA 0.124 56.233 56.100 0.015 0.000 1.097 134 R CB 0.880 31.182 30.300 0.005 0.000 1.018 134 R HN 1.130 nan 8.270 nan 0.000 0.483 135 N N -2.272 116.396 118.700 -0.053 0.000 3.116 135 N HA -0.003 4.708 4.740 -0.048 0.000 0.244 135 N C 0.170 175.559 175.510 -0.202 0.000 1.485 135 N CA -0.279 52.711 53.050 -0.100 0.000 0.884 135 N CB 0.274 38.720 38.487 -0.067 0.000 1.415 135 N HN 0.280 nan 8.380 nan 0.000 0.524 136 S N -0.391 115.166 115.700 -0.239 0.000 2.383 136 S HA -0.129 4.312 4.470 -0.048 0.000 0.227 136 S C 1.271 175.509 174.600 -0.603 0.000 1.026 136 S CA 1.596 59.617 58.200 -0.297 0.000 0.981 136 S CB -0.986 62.150 63.200 -0.107 0.000 0.818 136 S HN 0.542 nan 8.310 nan 0.000 0.472 137 S N 2.119 117.416 115.700 -0.672 0.000 2.355 137 S HA -0.124 4.317 4.470 -0.048 0.000 0.222 137 S C 2.125 176.218 174.600 -0.845 0.000 1.031 137 S CA 1.306 58.953 58.200 -0.922 0.000 0.993 137 S CB -0.592 61.719 63.200 -1.482 0.000 0.859 137 S HN 0.632 nan 8.310 nan 0.000 0.453 138 Q N 0.797 120.213 119.800 -0.641 0.000 2.084 138 Q HA -0.142 4.169 4.340 -0.048 0.000 0.202 138 Q C 1.540 177.367 176.000 -0.288 0.000 0.978 138 Q CA 1.419 57.008 55.803 -0.357 0.000 0.844 138 Q CB -0.242 28.411 28.738 -0.141 0.000 0.898 138 Q HN 0.437 nan 8.270 nan 0.000 0.426 139 D N 0.190 120.403 120.400 -0.311 0.000 2.178 139 D HA -0.120 4.491 4.640 -0.048 0.000 0.201 139 D C 1.602 177.714 176.300 -0.312 0.000 0.980 139 D CA 1.214 55.061 54.000 -0.256 0.000 0.842 139 D CB -0.140 40.522 40.800 -0.229 0.000 0.948 139 D HN 0.286 nan 8.370 nan 0.000 0.472 140 A N 0.294 122.802 122.820 -0.520 0.000 1.897 140 A HA -0.069 4.223 4.320 -0.048 0.000 0.215 140 A C 2.273 179.687 177.584 -0.284 0.000 1.181 140 A CA 0.674 52.389 52.037 -0.536 0.000 0.620 140 A CB -0.564 17.749 19.000 -1.144 0.000 0.821 140 A HN 0.162 nan 8.150 nan 0.000 0.443 141 I N -0.093 120.316 120.570 -0.269 0.000 2.142 141 I HA -0.243 3.898 4.170 -0.048 0.000 0.240 141 I C 2.718 178.793 176.117 -0.069 0.000 1.078 141 I CA 1.510 62.739 61.300 -0.119 0.000 1.343 141 I CB -0.473 37.470 38.000 -0.095 0.000 1.046 141 I HN 0.220 nan 8.210 nan 0.000 0.405 142 S N 0.719 116.367 115.700 -0.086 0.000 2.380 142 S HA -0.275 4.166 4.470 -0.048 0.000 0.229 142 S C 1.722 176.293 174.600 -0.048 0.000 1.043 142 S CA 2.164 60.334 58.200 -0.051 0.000 1.038 142 S CB -0.702 62.462 63.200 -0.059 0.000 0.872 142 S HN 0.430 nan 8.310 nan 0.000 0.456 143 N N 1.210 119.863 118.700 -0.078 0.000 2.025 143 N HA -0.088 4.623 4.740 -0.048 0.000 0.194 143 N C 1.932 177.423 175.510 -0.031 0.000 1.044 143 N CA 1.430 54.444 53.050 -0.059 0.000 0.851 143 N CB -0.453 37.984 38.487 -0.084 0.000 1.036 143 N HN 0.396 nan 8.380 nan 0.000 0.422 144 A N 0.176 122.979 122.820 -0.029 0.000 1.927 144 A HA -0.180 4.111 4.320 -0.048 0.000 0.220 144 A C 2.378 179.969 177.584 0.011 0.000 1.185 144 A CA 1.666 53.702 52.037 -0.001 0.000 0.639 144 A CB -1.092 17.915 19.000 0.011 0.000 0.820 144 A HN 0.179 nan 8.150 nan 0.000 0.451 145 V N -0.284 119.638 119.914 0.013 0.000 2.233 145 V HA -0.293 3.798 4.120 -0.048 0.000 0.247 145 V C 3.069 179.174 176.094 0.018 0.000 1.050 145 V CA 2.181 64.496 62.300 0.025 0.000 1.010 145 V CB -1.433 30.407 31.823 0.028 0.000 0.637 145 V HN 0.688 nan 8.190 nan 0.000 0.444 146 A N 0.020 122.844 122.820 0.007 0.000 1.859 146 A HA -0.297 3.994 4.320 -0.048 0.000 0.218 146 A C 2.176 179.765 177.584 0.009 0.000 1.209 146 A CA 2.577 54.617 52.037 0.006 0.000 0.639 146 A CB -0.859 18.139 19.000 -0.003 0.000 0.835 146 A HN 0.492 nan 8.150 nan 0.000 0.450 147 I N -0.478 120.094 120.570 0.003 0.000 2.181 147 I HA -0.343 3.798 4.170 -0.048 0.000 0.247 147 I C 2.590 178.713 176.117 0.009 0.000 1.081 147 I CA 1.504 62.805 61.300 0.001 0.000 1.340 147 I CB -0.682 37.314 38.000 -0.007 0.000 1.036 147 I HN 0.480 nan 8.210 nan 0.000 0.417 148 G N 0.373 109.187 108.800 0.023 0.000 2.443 148 G HA2 -0.188 3.743 3.960 -0.048 0.000 0.219 148 G HA3 -0.188 3.743 3.960 -0.048 0.000 0.219 148 G C 1.410 176.342 174.900 0.054 0.000 1.131 148 G CA 0.259 45.388 45.100 0.047 0.000 0.775 148 G HN 0.367 nan 8.290 nan 0.000 0.547 149 K N 0.547 120.969 120.400 0.037 0.000 2.596 149 K HA 0.203 4.494 4.320 -0.048 0.000 0.211 149 K C 0.167 176.786 176.600 0.031 0.000 1.046 149 K CA 0.096 56.403 56.287 0.034 0.000 1.202 149 K CB 0.202 32.717 32.500 0.026 0.000 0.925 149 K HN 0.398 nan 8.250 nan 0.000 0.486 150 Q N -0.622 119.198 119.800 0.033 0.000 2.484 150 Q HA 0.361 4.672 4.340 -0.048 0.000 0.285 150 Q C -0.088 175.933 176.000 0.036 0.000 1.097 150 Q CA -1.080 54.740 55.803 0.027 0.000 0.802 150 Q CB 1.743 30.491 28.738 0.016 0.000 1.444 150 Q HN 0.211 nan 8.270 nan 0.000 0.429 151 G N 0.081 108.901 108.800 0.033 0.000 2.544 151 G HA2 0.373 4.304 3.960 -0.048 0.000 0.242 151 G HA3 0.373 4.304 3.960 -0.048 0.000 0.242 151 G C -0.605 174.316 174.900 0.035 0.000 1.247 151 G CA -0.167 44.959 45.100 0.042 0.000 0.840 151 G HN 0.243 nan 8.290 nan 0.000 0.578 152 V N 1.287 121.234 119.914 0.054 0.000 2.487 152 V HA 0.507 4.598 4.120 -0.048 0.000 0.298 152 V C 0.034 176.168 176.094 0.066 0.000 1.028 152 V CA -0.683 61.640 62.300 0.037 0.000 0.860 152 V CB 1.730 33.557 31.823 0.006 0.000 0.991 152 V HN 0.848 nan 8.190 nan 0.000 0.427 153 T N 5.769 120.360 114.554 0.062 0.000 2.856 153 T HA 0.786 5.107 4.350 -0.048 0.000 0.283 153 T C -0.473 174.285 174.700 0.097 0.000 1.008 153 T CA -0.323 61.821 62.100 0.073 0.000 0.997 153 T CB 1.906 70.810 68.868 0.060 0.000 0.992 153 T HN 0.370 nan 8.240 nan 0.000 0.454 154 I N 1.688 122.325 120.570 0.112 0.000 2.646 154 I HA 0.707 4.848 4.170 -0.048 0.000 0.299 154 I C -0.397 175.795 176.117 0.126 0.000 1.036 154 I CA -0.825 60.567 61.300 0.153 0.000 1.074 154 I CB 1.873 40.002 38.000 0.215 0.000 1.258 154 I HN 0.784 nan 8.210 nan 0.000 0.430 155 A N 3.388 126.282 122.820 0.124 0.000 2.356 155 A HA 0.759 5.050 4.320 -0.048 0.000 0.310 155 A C -0.606 177.019 177.584 0.067 0.000 1.075 155 A CA -0.466 51.615 52.037 0.074 0.000 0.746 155 A CB 1.420 20.443 19.000 0.039 0.000 1.221 155 A HN 0.561 nan 8.150 nan 0.000 0.443 156 T N 1.897 116.463 114.554 0.020 0.000 2.837 156 T HA 0.543 4.864 4.350 -0.048 0.000 0.285 156 T C -0.997 173.634 174.700 -0.114 0.000 0.984 156 T CA 0.064 62.149 62.100 -0.025 0.000 1.049 156 T CB 0.502 69.347 68.868 -0.039 0.000 0.947 156 T HN 0.620 nan 8.240 nan 0.000 0.472 157 L N 4.021 125.194 121.223 -0.083 0.000 2.404 157 L HA 0.842 5.153 4.340 -0.048 0.000 0.272 157 L C -0.800 176.100 176.870 0.050 0.000 0.980 157 L CA -0.176 54.619 54.840 -0.074 0.000 0.836 157 L CB 0.922 42.946 42.059 -0.059 0.000 1.238 157 L HN 0.770 nan 8.230 nan 0.000 0.408 158 A N 3.761 126.605 122.820 0.039 0.000 2.583 158 A HA 0.789 5.080 4.320 -0.048 0.000 0.289 158 A C -1.264 176.411 177.584 0.151 0.000 1.151 158 A CA -0.722 51.422 52.037 0.178 0.000 0.695 158 A CB 1.162 20.199 19.000 0.061 0.000 1.290 158 A HN 0.620 nan 8.150 nan 0.000 0.419 159 Q N 0.319 120.049 119.800 -0.116 0.000 2.354 159 Q HA 0.321 4.632 4.340 -0.048 0.000 0.244 159 Q C -0.887 175.219 176.000 0.177 0.000 0.969 159 Q CA -0.086 55.628 55.803 -0.147 0.000 0.885 159 Q CB 0.872 29.395 28.738 -0.359 0.000 1.241 159 Q HN 0.561 nan 8.270 nan 0.000 0.461 160 D N 1.974 122.498 120.400 0.207 0.000 2.713 160 D HA 0.125 4.736 4.640 -0.048 0.000 0.229 160 D C -1.377 175.044 176.300 0.202 0.000 1.136 160 D CA 0.097 54.220 54.000 0.205 0.000 1.010 160 D CB -0.431 40.468 40.800 0.166 0.000 1.084 160 D HN 0.463 nan 8.370 nan 0.000 0.495 161 Y N -1.597 118.702 120.300 -0.001 0.000 2.974 161 Y HA 0.651 5.171 4.550 -0.049 0.000 0.310 161 Y C 1.242 177.165 175.900 0.038 0.000 1.526 161 Y CA -0.755 57.341 58.100 -0.006 0.000 1.087 161 Y CB 0.263 38.704 38.460 -0.031 0.000 1.404 161 Y HN -0.170 nan 8.280 nan 0.000 0.491 162 A N 0.855 123.578 122.820 -0.161 0.000 1.849 162 A HA -0.147 4.144 4.320 -0.048 0.000 0.217 162 A C 1.445 178.955 177.584 -0.124 0.000 1.202 162 A CA 2.193 54.190 52.037 -0.067 0.000 0.629 162 A CB -1.224 17.877 19.000 0.168 0.000 0.834 162 A HN 0.691 nan 8.150 nan 0.000 0.447 163 F N 0.277 119.820 119.950 -0.678 0.000 2.797 163 F HA 0.207 4.705 4.527 -0.050 0.000 0.302 163 F C 2.262 177.847 175.800 -0.358 0.000 1.130 163 F CA -0.210 57.554 58.000 -0.394 0.000 1.387 163 F CB -0.705 38.160 39.000 -0.225 0.000 1.107 163 F HN 0.253 nan 8.300 nan 0.000 0.577 164 G N 0.270 108.837 108.800 -0.389 0.000 2.424 164 G HA2 -0.177 3.755 3.960 -0.048 0.000 0.214 164 G HA3 -0.177 3.755 3.960 -0.048 0.000 0.214 164 G C 1.880 176.796 174.900 0.025 0.000 1.202 164 G CA 0.166 45.190 45.100 -0.126 0.000 0.793 164 G HN 0.221 nan 8.290 nan 0.000 0.534 165 R N 0.553 121.052 120.500 -0.003 0.000 2.152 165 R HA -0.013 4.298 4.340 -0.048 0.000 0.232 165 R C 1.937 178.216 176.300 -0.035 0.000 1.117 165 R CA 1.283 57.399 56.100 0.027 0.000 0.981 165 R CB -0.185 30.022 30.300 -0.155 0.000 0.870 165 R HN 0.299 nan 8.270 nan 0.000 0.451 166 D N 0.098 120.414 120.400 -0.139 0.000 2.120 166 D HA -0.054 4.557 4.640 -0.048 0.000 0.202 166 D C 2.016 178.217 176.300 -0.166 0.000 0.972 166 D CA 1.409 55.271 54.000 -0.229 0.000 0.837 166 D CB -0.496 39.982 40.800 -0.536 0.000 0.989 166 D HN 0.316 nan 8.370 nan 0.000 0.469 167 G N 1.055 109.771 108.800 -0.139 0.000 2.442 167 G HA2 -0.220 3.712 3.960 -0.048 0.000 0.219 167 G HA3 -0.220 3.712 3.960 -0.048 0.000 0.219 167 G C 1.824 176.774 174.900 0.083 0.000 1.141 167 G CA 0.700 45.787 45.100 -0.022 0.000 0.763 167 G HN 0.226 nan 8.290 nan 0.000 0.554 168 V N 1.173 121.150 119.914 0.104 0.000 2.548 168 V HA -0.033 4.058 4.120 -0.048 0.000 0.249 168 V C 3.230 179.422 176.094 0.163 0.000 1.055 168 V CA 1.709 64.118 62.300 0.181 0.000 1.065 168 V CB -0.535 31.426 31.823 0.229 0.000 0.681 168 V HN 0.487 nan 8.190 nan 0.000 0.462 169 A N 0.371 123.236 122.820 0.074 0.000 1.858 169 A HA -0.140 4.151 4.320 -0.048 0.000 0.216 169 A C 2.492 180.084 177.584 0.013 0.000 1.190 169 A CA 2.133 54.185 52.037 0.026 0.000 0.617 169 A CB -0.987 17.996 19.000 -0.028 0.000 0.827 169 A HN 0.551 nan 8.150 nan 0.000 0.443 170 A N -1.015 121.809 122.820 0.006 0.000 1.884 170 A HA -0.211 4.080 4.320 -0.048 0.000 0.219 170 A C 2.108 179.708 177.584 0.027 0.000 1.197 170 A CA 2.028 54.068 52.037 0.005 0.000 0.637 170 A CB -0.929 18.079 19.000 0.012 0.000 0.827 170 A HN 0.802 nan 8.150 nan 0.000 0.450 171 F N 0.429 120.345 119.950 -0.056 0.000 2.134 171 F HA -0.134 4.364 4.527 -0.048 0.000 0.299 171 F C 2.141 177.861 175.800 -0.134 0.000 1.097 171 F CA 2.174 60.106 58.000 -0.114 0.000 1.264 171 F CB -0.197 38.724 39.000 -0.132 0.000 1.001 171 F HN 0.151 nan 8.300 nan 0.000 0.479 172 K N 0.009 120.367 120.400 -0.070 0.000 2.097 172 K HA -0.217 4.074 4.320 -0.048 0.000 0.206 172 K C 2.098 178.578 176.600 -0.199 0.000 1.049 172 K CA 1.664 57.867 56.287 -0.140 0.000 0.933 172 K CB -0.219 32.276 32.500 -0.008 0.000 0.717 172 K HN 0.348 nan 8.250 nan 0.000 0.442 173 E N 0.067 120.176 120.200 -0.153 0.000 2.047 173 E HA -0.169 4.152 4.350 -0.048 0.000 0.191 173 E C 1.846 178.328 176.600 -0.196 0.000 0.987 173 E CA 1.112 57.429 56.400 -0.139 0.000 0.799 173 E CB 0.006 29.649 29.700 -0.094 0.000 0.752 173 E HN 0.345 nan 8.360 nan 0.000 0.449 174 A N 0.774 123.439 122.820 -0.259 0.000 1.855 174 A HA -0.160 4.131 4.320 -0.048 0.000 0.215 174 A C 2.109 179.449 177.584 -0.406 0.000 1.191 174 A CA 1.241 53.096 52.037 -0.303 0.000 0.613 174 A CB -0.730 18.087 19.000 -0.305 0.000 0.829 174 A HN 0.360 nan 8.150 nan 0.000 0.442 175 L N -0.246 120.603 121.223 -0.623 0.000 2.261 175 L HA -0.023 4.288 4.340 -0.048 0.000 0.216 175 L C 2.310 178.981 176.870 -0.333 0.000 1.114 175 L CA 1.839 56.328 54.840 -0.583 0.000 0.777 175 L CB -0.562 41.027 42.059 -0.782 0.000 0.910 175 L HN 0.330 nan 8.230 nan 0.000 0.440 176 A N -0.954 121.705 122.820 -0.268 0.000 2.208 176 A HA -0.083 4.208 4.320 -0.048 0.000 0.209 176 A C 2.110 179.596 177.584 -0.164 0.000 1.161 176 A CA 0.811 52.741 52.037 -0.178 0.000 0.782 176 A CB -0.494 18.423 19.000 -0.138 0.000 0.816 176 A HN 0.493 nan 8.150 nan 0.000 0.477 177 K N -0.799 119.483 120.400 -0.196 0.000 2.446 177 K HA 0.156 4.447 4.320 -0.048 0.000 0.203 177 K C 0.798 177.262 176.600 -0.227 0.000 1.027 177 K CA 0.736 56.916 56.287 -0.178 0.000 1.166 177 K CB -0.004 32.398 32.500 -0.163 0.000 0.869 177 K HN 0.199 nan 8.250 nan 0.000 0.504 178 T N -1.187 113.210 114.554 -0.262 0.000 3.087 178 T HA 0.201 4.522 4.350 -0.048 0.000 0.237 178 T C 0.967 175.510 174.700 -0.261 0.000 0.990 178 T CA 0.797 62.666 62.100 -0.384 0.000 1.160 178 T CB 0.418 69.014 68.868 -0.454 0.000 0.923 178 T HN 0.447 nan 8.240 nan 0.000 0.442 179 G N 1.110 109.829 108.800 -0.135 0.000 2.192 179 G HA2 0.057 3.988 3.960 -0.048 0.000 0.193 179 G HA3 0.057 3.988 3.960 -0.048 0.000 0.193 179 G C 0.177 175.090 174.900 0.023 0.000 0.999 179 G CA 0.071 45.142 45.100 -0.047 0.000 0.659 179 G HN 0.834 nan 8.290 nan 0.000 0.503 180 A N -0.471 122.374 122.820 0.043 0.000 2.252 180 A HA 0.876 5.167 4.320 -0.048 0.000 0.305 180 A C 0.302 177.907 177.584 0.035 0.000 1.097 180 A CA 0.600 52.691 52.037 0.090 0.000 0.849 180 A CB 1.154 20.257 19.000 0.171 0.000 1.142 180 A HN 0.686 nan 8.150 nan 0.000 0.499 181 T N 0.845 115.427 114.554 0.046 0.000 2.823 181 T HA 0.480 4.801 4.350 -0.048 0.000 0.279 181 T C -0.763 173.965 174.700 0.047 0.000 0.998 181 T CA -0.286 61.834 62.100 0.033 0.000 0.994 181 T CB 0.543 69.430 68.868 0.033 0.000 0.960 181 T HN 0.476 nan 8.240 nan 0.000 0.448 182 L N 4.275 125.522 121.223 0.040 0.000 2.287 182 L HA 0.498 4.809 4.340 -0.048 0.000 0.280 182 L C 1.191 178.094 176.870 0.054 0.000 1.055 182 L CA -0.456 54.422 54.840 0.063 0.000 0.863 182 L CB 0.454 42.553 42.059 0.066 0.000 1.245 182 L HN 0.885 nan 8.230 nan 0.000 0.432 183 A N 3.129 125.981 122.820 0.055 0.000 2.067 183 A HA 0.065 4.356 4.320 -0.048 0.000 0.217 183 A C 0.901 178.510 177.584 0.041 0.000 1.156 183 A CA 0.979 53.042 52.037 0.043 0.000 0.683 183 A CB 0.085 19.108 19.000 0.039 0.000 0.808 183 A HN 0.619 nan 8.150 nan 0.000 0.455 184 T N -0.841 113.741 114.554 0.046 0.000 2.893 184 T HA 0.429 4.750 4.350 -0.048 0.000 0.337 184 T C -2.312 172.409 174.700 0.034 0.000 1.587 184 T CA -0.619 61.505 62.100 0.039 0.000 1.066 184 T CB 1.204 70.084 68.868 0.020 0.000 1.414 184 T HN 0.286 nan 8.240 nan 0.000 0.488 185 E N 2.421 122.646 120.200 0.042 0.000 2.244 185 E HA 0.385 4.706 4.350 -0.048 0.000 0.260 185 E C -1.051 175.507 176.600 -0.071 0.000 0.884 185 E CA -0.889 55.502 56.400 -0.014 0.000 0.777 185 E CB 1.544 31.338 29.700 0.157 0.000 1.197 185 E HN 0.358 nan 8.360 nan 0.000 0.416 186 E N 2.440 122.492 120.200 -0.246 0.000 2.133 186 E HA 0.242 4.563 4.350 -0.048 0.000 0.274 186 E C -1.138 175.262 176.600 -0.334 0.000 0.930 186 E CA -0.567 55.734 56.400 -0.165 0.000 0.770 186 E CB 1.277 30.919 29.700 -0.097 0.000 1.104 186 E HN 0.471 nan 8.360 nan 0.000 0.403 187 Y N 1.429 121.767 120.300 0.064 0.000 2.575 187 Y HA 0.209 4.731 4.550 -0.047 0.000 0.326 187 Y C 0.448 176.399 175.900 0.085 0.000 0.979 187 Y CA -0.907 57.239 58.100 0.077 0.000 1.286 187 Y CB 1.092 39.583 38.460 0.051 0.000 1.093 187 Y HN 0.225 nan 8.280 nan 0.000 0.501 188 V N 1.343 121.387 119.914 0.216 0.000 2.973 188 V HA 0.773 4.864 4.120 -0.048 0.000 0.314 188 V C -2.784 173.427 176.094 0.195 0.000 1.066 188 V CA -2.867 59.552 62.300 0.198 0.000 1.021 188 V CB 1.739 33.688 31.823 0.210 0.000 1.076 188 V HN 0.322 nan 8.190 nan 0.000 0.462 189 P HA 0.528 nan 4.420 nan 0.000 0.284 189 P C -0.569 176.799 177.300 0.112 0.000 1.292 189 P CA -0.248 62.909 63.100 0.095 0.000 0.800 189 P CB 1.061 32.800 31.700 0.065 0.000 1.188 197 A N 1.407 124.197 122.820 -0.050 0.000 2.014 197 A HA 0.155 4.446 4.320 -0.048 0.000 0.218 197 A C 2.199 179.731 177.584 -0.085 0.000 1.163 197 A CA 1.888 53.897 52.037 -0.047 0.000 0.652 197 A CB -0.760 18.228 19.000 -0.020 0.000 0.808 197 A HN 0.409 nan 8.150 nan 0.000 0.449 198 V N -0.335 119.519 119.914 -0.101 0.000 2.283 198 V HA -0.092 3.999 4.120 -0.048 0.000 0.243 198 V C 2.628 178.579 176.094 -0.239 0.000 1.039 198 V CA 1.775 64.000 62.300 -0.125 0.000 1.016 198 V CB -1.560 30.203 31.823 -0.100 0.000 0.650 198 V HN 0.530 nan 8.190 nan 0.000 0.449 199 G N -1.124 107.471 108.800 -0.341 0.000 2.848 199 G HA2 -0.138 3.793 3.960 -0.048 0.000 0.208 199 G HA3 -0.138 3.793 3.960 -0.048 0.000 0.208 199 G C 1.429 175.735 174.900 -0.990 0.000 1.152 199 G CA 0.549 45.237 45.100 -0.686 0.000 0.789 199 G HN 0.489 nan 8.290 nan 0.000 0.531 200 Q N 0.138 119.669 119.800 -0.448 0.000 2.134 200 Q HA 0.216 4.527 4.340 -0.048 0.000 0.195 200 Q C 2.547 178.435 176.000 -0.187 0.000 0.958 200 Q CA 0.619 56.283 55.803 -0.231 0.000 0.840 200 Q CB -0.130 28.571 28.738 -0.062 0.000 0.918 200 Q HN 0.330 nan 8.270 nan 0.000 0.467 201 R N -0.582 119.820 120.500 -0.163 0.000 2.096 201 R HA -0.153 4.159 4.340 -0.048 0.000 0.240 201 R C 1.885 178.099 176.300 -0.143 0.000 1.139 201 R CA 1.444 57.476 56.100 -0.113 0.000 0.952 201 R CB -0.419 29.830 30.300 -0.085 0.000 0.854 201 R HN 0.227 nan 8.270 nan 0.000 0.436 202 L N -0.447 120.632 121.223 -0.240 0.000 1.989 202 L HA -0.186 4.125 4.340 -0.048 0.000 0.211 202 L C 2.091 178.876 176.870 -0.141 0.000 1.071 202 L CA 1.772 56.477 54.840 -0.226 0.000 0.749 202 L CB -1.042 40.809 42.059 -0.347 0.000 0.890 202 L HN 0.114 nan 8.230 nan 0.000 0.431 203 F N 0.216 120.021 119.950 -0.241 0.000 2.095 203 F HA -0.195 4.302 4.527 -0.050 0.000 0.298 203 F C 2.448 177.980 175.800 -0.446 0.000 1.104 203 F CA 0.993 58.696 58.000 -0.495 0.000 1.232 203 F CB -1.269 37.186 39.000 -0.908 0.000 0.987 203 F HN 0.192 nan 8.300 nan 0.000 0.475 204 D N -0.172 120.163 120.400 -0.109 0.000 2.218 204 D HA -0.075 4.536 4.640 -0.048 0.000 0.204 204 D C 2.246 178.525 176.300 -0.035 0.000 0.976 204 D CA 1.196 55.154 54.000 -0.069 0.000 0.853 204 D CB -0.393 40.387 40.800 -0.032 0.000 0.939 204 D HN 0.228 nan 8.370 nan 0.000 0.481 205 A N -0.372 122.428 122.820 -0.033 0.000 2.119 205 A HA 0.050 4.341 4.320 -0.048 0.000 0.216 205 A C 1.978 179.567 177.584 0.008 0.000 1.152 205 A CA 0.595 52.627 52.037 -0.008 0.000 0.708 205 A CB -0.107 18.887 19.000 -0.010 0.000 0.805 205 A HN 0.239 nan 8.150 nan 0.000 0.460 206 L N -1.810 119.417 121.223 0.007 0.000 2.781 206 L HA 0.094 4.405 4.340 -0.048 0.000 0.245 206 L C 1.769 178.661 176.870 0.036 0.000 1.118 206 L CA -0.018 54.841 54.840 0.031 0.000 0.918 206 L CB -0.097 41.994 42.059 0.054 0.000 1.246 206 L HN 0.192 nan 8.230 nan 0.000 0.526 207 K N 0.914 121.323 120.400 0.016 0.000 2.023 207 K HA -0.248 4.043 4.320 -0.048 0.000 0.227 207 K C 0.378 177.030 176.600 0.087 0.000 1.054 207 K CA 2.083 58.412 56.287 0.071 0.000 0.977 207 K CB -0.252 32.297 32.500 0.083 0.000 0.733 207 K HN 0.156 nan 8.250 nan 0.000 0.451 208 D N 0.601 121.038 120.400 0.062 0.000 2.559 208 D HA 0.123 4.734 4.640 -0.048 0.000 0.234 208 D C -0.575 175.750 176.300 0.041 0.000 1.226 208 D CA 0.141 54.173 54.000 0.054 0.000 0.830 208 D CB 0.312 41.141 40.800 0.048 0.000 1.028 208 D HN 0.156 nan 8.370 nan 0.000 0.492 209 K N 1.315 121.740 120.400 0.042 0.000 2.118 209 K HA 0.455 4.746 4.320 -0.048 0.000 0.264 209 K C -2.458 174.162 176.600 0.034 0.000 1.000 209 K CA -1.387 54.922 56.287 0.036 0.000 0.929 209 K CB 0.982 33.504 32.500 0.038 0.000 1.021 209 K HN -0.074 nan 8.250 nan 0.000 0.463 210 P HA 0.259 nan 4.420 nan 0.000 0.298 210 P C -0.375 176.941 177.300 0.027 0.000 1.334 210 P CA -0.664 62.451 63.100 0.026 0.000 0.942 210 P CB 2.000 33.712 31.700 0.021 0.000 1.162 211 G N 1.472 110.287 108.800 0.024 0.000 2.764 211 G HA2 0.077 4.008 3.960 -0.048 0.000 0.218 211 G HA3 0.077 4.008 3.960 -0.048 0.000 0.218 211 G C 0.020 174.934 174.900 0.023 0.000 1.304 211 G CA -0.023 45.090 45.100 0.020 0.000 0.847 211 G HN 0.361 nan 8.290 nan 0.000 0.610 212 K N 1.368 121.779 120.400 0.017 0.000 2.368 212 K HA 0.299 4.590 4.320 -0.048 0.000 0.282 212 K C -0.917 175.706 176.600 0.039 0.000 1.035 212 K CA 0.418 56.717 56.287 0.019 0.000 0.973 212 K CB 0.731 33.226 32.500 -0.008 0.000 0.957 212 K HN 0.148 nan 8.250 nan 0.000 0.474 213 K N 3.879 124.310 120.400 0.052 0.000 2.502 213 K HA 0.458 4.749 4.320 -0.048 0.000 0.254 213 K C -0.751 175.903 176.600 0.089 0.000 0.947 213 K CA -0.269 56.060 56.287 0.071 0.000 0.834 213 K CB 1.355 33.898 32.500 0.072 0.000 1.112 213 K HN 0.365 nan 8.250 nan 0.000 0.427 214 I N 3.972 124.609 120.570 0.111 0.000 2.499 214 I HA 0.379 4.520 4.170 -0.048 0.000 0.288 214 I C -0.629 175.582 176.117 0.157 0.000 1.048 214 I CA -0.872 60.513 61.300 0.143 0.000 1.062 214 I CB 1.850 39.967 38.000 0.195 0.000 1.238 214 I HN 0.466 nan 8.210 nan 0.000 0.426 215 I N 5.387 126.032 120.570 0.125 0.000 2.312 215 I HA 0.156 4.297 4.170 -0.048 0.000 0.291 215 I C -0.623 175.547 176.117 0.088 0.000 1.031 215 I CA -0.261 61.093 61.300 0.091 0.000 1.293 215 I CB 0.888 38.907 38.000 0.031 0.000 1.403 215 I HN 0.529 nan 8.210 nan 0.000 0.484 216 W N 7.971 129.207 121.300 -0.106 0.000 2.316 216 W HA 0.469 5.105 4.660 -0.041 0.000 0.308 216 W C -1.406 174.989 176.519 -0.207 0.000 1.106 216 W CA -0.501 56.721 57.345 -0.205 0.000 1.262 216 W CB 1.515 30.720 29.460 -0.425 0.000 1.233 216 W HN 0.116 nan 8.180 nan 0.000 0.447 217 V N 8.508 128.176 119.914 -0.409 0.000 2.370 217 V HA 0.317 4.408 4.120 -0.048 0.000 0.283 217 V C 0.050 176.057 176.094 -0.145 0.000 1.023 217 V CA -0.585 61.593 62.300 -0.204 0.000 0.857 217 V CB 1.468 33.164 31.823 -0.212 0.000 0.985 217 V HN 0.293 nan 8.190 nan 0.000 0.443 218 I N 5.458 126.069 120.570 0.068 0.000 2.389 218 I HA 0.543 4.684 4.170 -0.048 0.000 0.288 218 I C -0.438 175.861 176.117 0.303 0.000 0.999 218 I CA 0.005 61.390 61.300 0.143 0.000 1.129 218 I CB 1.348 39.429 38.000 0.134 0.000 1.288 218 I HN 0.600 nan 8.210 nan 0.000 0.444 226 L N 0.990 122.029 121.223 -0.306 0.000 2.058 226 L HA -0.217 4.094 4.340 -0.048 0.000 0.226 226 L C 2.432 179.219 176.870 -0.139 0.000 1.089 226 L CA 2.811 57.533 54.840 -0.196 0.000 0.799 226 L CB -1.683 40.275 42.059 -0.167 0.000 0.900 226 L HN 0.489 nan 8.230 nan 0.000 0.442 227 T N -1.753 112.719 114.554 -0.135 0.000 2.777 227 T HA -0.154 4.167 4.350 -0.048 0.000 0.266 227 T C 1.983 176.638 174.700 -0.075 0.000 1.040 227 T CA 1.145 63.191 62.100 -0.090 0.000 1.141 227 T CB 0.032 68.852 68.868 -0.081 0.000 0.868 227 T HN 0.190 nan 8.240 nan 0.000 0.444 228 K N 1.195 121.533 120.400 -0.104 0.000 2.002 228 K HA 0.042 4.333 4.320 -0.048 0.000 0.209 228 K C 2.361 178.936 176.600 -0.042 0.000 1.048 228 K CA 1.045 57.284 56.287 -0.079 0.000 0.930 228 K CB -1.074 31.359 32.500 -0.113 0.000 0.714 228 K HN 0.408 nan 8.250 nan 0.000 0.438 229 L N 1.300 122.485 121.223 -0.063 0.000 2.043 229 L HA -0.242 4.069 4.340 -0.048 0.000 0.212 229 L C 2.673 179.601 176.870 0.096 0.000 1.075 229 L CA 1.305 56.153 54.840 0.014 0.000 0.752 229 L CB -0.512 41.528 42.059 -0.031 0.000 0.891 229 L HN 0.209 nan 8.230 nan 0.000 0.432 230 Q N -0.060 119.757 119.800 0.029 0.000 2.170 230 Q HA -0.086 4.225 4.340 -0.048 0.000 0.203 230 Q C 0.595 176.614 176.000 0.031 0.000 0.976 230 Q CA 0.872 56.692 55.803 0.029 0.000 0.858 230 Q CB -0.453 28.280 28.738 -0.009 0.000 0.907 230 Q HN 0.489 nan 8.270 nan 0.000 0.433 234 P HA -0.067 nan 4.420 nan 0.000 0.221 234 P C 0.951 178.179 177.300 -0.119 0.000 1.150 234 P CA 0.865 63.864 63.100 -0.169 0.000 0.800 234 P CB 0.205 31.942 31.700 0.060 0.000 0.787 235 K N 0.523 120.871 120.400 -0.087 0.000 2.362 235 K HA -0.171 4.120 4.320 -0.048 0.000 0.202 235 K C 1.847 178.374 176.600 -0.122 0.000 1.045 235 K CA 1.117 57.360 56.287 -0.072 0.000 0.936 235 K CB -0.558 31.907 32.500 -0.058 0.000 0.747 235 K HN 0.345 nan 8.250 nan 0.000 0.467 236 R N -0.443 119.917 120.500 -0.233 0.000 2.310 236 R HA 0.002 4.313 4.340 -0.048 0.000 0.202 236 R C 0.464 176.478 176.300 -0.476 0.000 0.933 236 R CA 0.668 56.562 56.100 -0.343 0.000 1.054 236 R CB 0.005 30.051 30.300 -0.424 0.000 0.985 236 R HN 0.215 nan 8.270 nan 0.000 0.489 237 Y N 0.125 120.308 120.300 -0.195 0.000 2.500 237 Y HA 0.359 4.879 4.550 -0.050 0.000 0.246 237 Y C 1.336 177.185 175.900 -0.085 0.000 1.146 237 Y CA -0.057 57.952 58.100 -0.152 0.000 1.230 237 Y CB 1.255 39.582 38.460 -0.221 0.000 1.214 237 Y HN 0.308 nan 8.280 nan 0.000 0.526 238 G N 1.293 110.110 108.800 0.028 0.000 2.160 238 G HA2 -0.300 3.631 3.960 -0.048 0.000 0.251 238 G HA3 -0.300 3.631 3.960 -0.048 0.000 0.251 238 G C -0.005 174.925 174.900 0.051 0.000 1.008 238 G CA 0.211 45.327 45.100 0.028 0.000 0.724 238 G HN 0.324 nan 8.290 nan 0.000 0.514 239 I N 0.337 120.946 120.570 0.065 0.000 2.428 239 I HA 0.482 4.623 4.170 -0.048 0.000 0.296 239 I C 0.484 176.644 176.117 0.072 0.000 0.985 239 I CA -0.677 60.675 61.300 0.088 0.000 1.260 239 I CB 1.334 39.419 38.000 0.142 0.000 1.389 239 I HN 0.182 nan 8.210 nan 0.000 0.484 240 E N 4.756 125.000 120.200 0.074 0.000 2.299 240 E HA 0.643 4.964 4.350 -0.048 0.000 0.260 240 E C -1.373 175.261 176.600 0.056 0.000 0.944 240 E CA -0.897 55.537 56.400 0.055 0.000 0.815 240 E CB 2.212 31.939 29.700 0.045 0.000 1.252 240 E HN 0.165 nan 8.360 nan 0.000 0.418 241 L N 0.361 121.595 121.223 0.018 0.000 2.286 241 L HA 0.274 4.585 4.340 -0.048 0.000 0.265 241 L C 1.381 178.191 176.870 -0.100 0.000 1.012 241 L CA 0.012 54.833 54.840 -0.032 0.000 0.818 241 L CB 1.452 43.482 42.059 -0.049 0.000 1.337 241 L HN 0.620 nan 8.230 nan 0.000 0.438 242 S N -0.352 115.200 115.700 -0.246 0.000 2.353 242 S HA -0.091 4.351 4.470 -0.048 0.000 0.222 242 S C 0.606 175.015 174.600 -0.318 0.000 1.035 242 S CA 1.277 59.177 58.200 -0.500 0.000 1.025 242 S CB -0.112 62.521 63.200 -0.945 0.000 0.902 242 S HN 0.751 nan 8.310 nan 0.000 0.440 243 T N 2.008 116.418 114.554 -0.240 0.000 2.871 243 T HA 0.498 4.819 4.350 -0.048 0.000 0.296 243 T C 0.143 174.791 174.700 -0.087 0.000 0.998 243 T CA 0.675 62.691 62.100 -0.140 0.000 1.162 243 T CB 0.413 69.213 68.868 -0.114 0.000 0.947 243 T HN 0.706 nan 8.240 nan 0.000 0.536 244 G N 1.265 110.035 108.800 -0.050 0.000 2.340 244 G HA2 0.473 4.404 3.960 -0.048 0.000 0.300 244 G HA3 0.473 4.404 3.960 -0.048 0.000 0.300 244 G C -0.632 174.277 174.900 0.014 0.000 1.488 244 G CA -0.475 44.616 45.100 -0.015 0.000 0.878 244 G HN 0.797 nan 8.290 nan 0.000 0.618 245 G N -0.526 108.293 108.800 0.032 0.000 2.655 245 G HA2 0.539 4.470 3.960 -0.048 0.000 0.334 245 G HA3 0.539 4.470 3.960 -0.048 0.000 0.334 245 G C 0.258 175.204 174.900 0.078 0.000 1.099 245 G CA -0.011 45.125 45.100 0.060 0.000 1.075 245 G HN 1.289 nan 8.290 nan 0.000 0.463 246 N N 0.569 119.320 118.700 0.085 0.000 2.726 246 N HA -0.199 4.512 4.740 -0.048 0.000 0.253 246 N C 1.153 176.697 175.510 0.057 0.000 1.059 246 N CA 0.537 53.636 53.050 0.082 0.000 0.701 246 N CB -0.674 37.872 38.487 0.099 0.000 0.899 246 N HN 0.743 nan 8.380 nan 0.000 0.548 247 I N -3.617 116.987 120.570 0.057 0.000 3.728 247 I HA 0.211 4.352 4.170 -0.048 0.000 0.307 247 I C 0.247 176.371 176.117 0.010 0.000 1.276 247 I CA 0.349 61.675 61.300 0.043 0.000 1.285 247 I CB 0.248 38.287 38.000 0.064 0.000 1.038 247 I HN 0.093 nan 8.210 nan 0.000 0.445 248 L N 1.398 122.617 121.223 -0.007 0.000 2.330 248 L HA 0.607 4.918 4.340 -0.048 0.000 0.271 248 L C -2.209 174.566 176.870 -0.158 0.000 1.013 248 L CA -2.020 52.730 54.840 -0.150 0.000 0.816 248 L CB 1.472 43.458 42.059 -0.123 0.000 1.287 248 L HN -0.164 nan 8.230 nan 0.000 0.435 249 P HA 0.014 nan 4.420 nan 0.000 0.269 249 P C -0.700 176.613 177.300 0.022 0.000 1.217 249 P CA -0.260 62.777 63.100 -0.104 0.000 0.783 249 P CB 0.556 32.204 31.700 -0.087 0.000 0.898 250 A N 2.728 125.580 122.820 0.052 0.000 3.117 250 A HA 0.212 4.503 4.320 -0.048 0.000 0.255 250 A C -0.219 177.421 177.584 0.093 0.000 1.583 250 A CA 0.144 52.219 52.037 0.065 0.000 1.234 250 A CB -1.182 17.839 19.000 0.035 0.000 1.076 250 A HN 0.302 nan 8.150 nan 0.000 0.653 251 L N -0.562 120.763 121.223 0.171 0.000 2.334 251 L HA 0.484 4.795 4.340 -0.048 0.000 0.275 251 L C 1.539 178.473 176.870 0.105 0.000 1.036 251 L CA 0.191 55.116 54.840 0.142 0.000 0.807 251 L CB 0.944 43.113 42.059 0.184 0.000 1.231 251 L HN 0.396 nan 8.230 nan 0.000 0.438 252 A N 2.627 125.466 122.820 0.030 0.000 2.019 252 A HA -0.068 4.223 4.320 -0.048 0.000 0.219 252 A C 2.133 179.702 177.584 -0.024 0.000 1.164 252 A CA 1.611 53.653 52.037 0.008 0.000 0.644 252 A CB -0.293 18.699 19.000 -0.014 0.000 0.805 252 A HN 0.867 nan 8.150 nan 0.000 0.449 253 A N -1.186 121.577 122.820 -0.095 0.000 1.902 253 A HA -0.083 4.208 4.320 -0.048 0.000 0.217 253 A C 2.032 179.483 177.584 -0.222 0.000 1.181 253 A CA 1.598 53.507 52.037 -0.214 0.000 0.623 253 A CB -0.715 18.067 19.000 -0.363 0.000 0.818 253 A HN 0.581 nan 8.150 nan 0.000 0.443 254 Y N 0.076 120.360 120.300 -0.026 0.000 2.337 254 Y HA 0.080 4.601 4.550 -0.048 0.000 0.293 254 Y C 1.390 177.306 175.900 0.027 0.000 1.123 254 Y CA 0.649 58.742 58.100 -0.012 0.000 1.201 254 Y CB -0.259 38.211 38.460 0.015 0.000 1.011 254 Y HN 0.191 nan 8.280 nan 0.000 0.545 262 G N -1.631 107.228 108.800 0.098 0.000 2.719 262 G HA2 0.514 4.445 3.960 -0.048 0.000 0.686 262 G HA3 0.514 4.445 3.960 -0.048 0.000 0.686 262 G C 0.331 175.267 174.900 0.061 0.000 1.201 262 G CA 0.340 45.503 45.100 0.105 0.000 0.768 262 G HN 2.116 nan 8.290 nan 0.000 0.629 263 A N 1.097 123.931 122.820 0.022 0.000 2.304 263 A HA 0.882 5.173 4.320 -0.048 0.000 0.271 263 A C 0.802 178.201 177.584 -0.309 0.000 1.091 263 A CA 0.624 52.552 52.037 -0.182 0.000 0.812 263 A CB 0.803 19.602 19.000 -0.334 0.000 1.056 263 A HN 1.588 nan 8.150 nan 0.000 0.489 264 T N 1.600 115.939 114.554 -0.358 0.000 2.749 264 T HA 0.539 4.860 4.350 -0.048 0.000 0.287 264 T C -1.314 173.168 174.700 -0.364 0.000 0.970 264 T CA 0.452 62.420 62.100 -0.219 0.000 0.980 264 T CB -0.051 68.782 68.868 -0.059 0.000 0.924 264 T HN 0.374 nan 8.240 nan 0.000 0.456 265 Y N 1.623 121.955 120.300 0.053 0.000 2.446 265 Y HA 0.455 4.975 4.550 -0.050 0.000 0.345 265 Y C -0.394 175.468 175.900 -0.063 0.000 0.984 265 Y CA -1.572 56.465 58.100 -0.105 0.000 1.058 265 Y CB 1.265 39.467 38.460 -0.431 0.000 1.220 265 Y HN 0.652 nan 8.280 nan 0.000 0.455 266 Y N 3.427 123.717 120.300 -0.017 0.000 2.367 266 Y HA 0.466 4.990 4.550 -0.042 0.000 0.342 266 Y C -1.608 174.266 175.900 -0.043 0.000 0.979 266 Y CA -1.326 56.779 58.100 0.008 0.000 1.161 266 Y CB 0.149 38.599 38.460 -0.016 0.000 1.155 266 Y HN 0.533 nan 8.280 nan 0.000 0.503 267 Y N 7.312 127.363 120.300 -0.416 0.000 2.320 267 Y HA 0.400 4.945 4.550 -0.008 0.000 0.334 267 Y C -0.631 174.907 175.900 -0.603 0.000 1.055 267 Y CA -0.299 57.554 58.100 -0.411 0.000 1.143 267 Y CB 0.764 39.096 38.460 -0.212 0.000 1.193 267 Y HN 0.646 nan 8.280 nan 0.000 0.477 268 Y N -0.867 119.188 120.300 -0.409 0.000 2.615 268 Y HA 0.743 5.265 4.550 -0.047 0.000 0.341 268 Y C -1.684 174.147 175.900 -0.116 0.000 1.089 268 Y CA -1.503 56.420 58.100 -0.295 0.000 1.049 268 Y CB 1.519 39.800 38.460 -0.298 0.000 1.296 268 Y HN 0.345 nan 8.280 nan 0.000 0.470 269 D N 1.817 122.241 120.400 0.039 0.000 2.342 269 D HA 0.557 5.168 4.640 -0.048 0.000 0.243 269 D C -0.978 175.352 176.300 0.050 0.000 1.019 269 D CA -0.181 53.800 54.000 -0.032 0.000 0.864 269 D CB 2.445 43.232 40.800 -0.023 0.000 1.315 269 D HN 0.499 nan 8.370 nan 0.000 0.468 270 I N 1.828 122.393 120.570 -0.009 0.000 2.498 270 I HA 0.268 4.409 4.170 -0.048 0.000 0.290 270 I C -2.216 173.893 176.117 -0.013 0.000 1.032 270 I CA -2.201 59.110 61.300 0.019 0.000 1.073 270 I CB 1.339 39.349 38.000 0.017 0.000 1.251 270 I HN 0.020 nan 8.210 nan 0.000 0.426 271 P HA 0.106 nan 4.420 nan 0.000 0.261 271 P C -0.267 177.018 177.300 -0.025 0.000 1.203 271 P CA -0.050 63.039 63.100 -0.017 0.000 0.767 271 P CB 0.260 31.950 31.700 -0.016 0.000 0.785 272 K N 3.288 123.672 120.400 -0.026 0.000 2.524 272 K HA 0.069 4.360 4.320 -0.048 0.000 0.279 272 K C 0.673 177.261 176.600 -0.021 0.000 0.993 272 K CA 0.445 56.716 56.287 -0.026 0.000 1.030 272 K CB 0.062 32.551 32.500 -0.018 0.000 0.891 272 K HN 0.607 nan 8.250 nan 0.000 0.488 273 N N 1.756 120.442 118.700 -0.024 0.000 2.853 273 N HA 0.298 5.010 4.740 -0.048 0.000 0.258 273 N C -2.799 172.716 175.510 0.008 0.000 1.444 273 N CA -1.868 51.175 53.050 -0.013 0.000 0.837 273 N CB 0.989 39.458 38.487 -0.030 0.000 1.489 273 N HN -0.027 nan 8.380 nan 0.000 0.529 274 P HA 0.001 nan 4.420 nan 0.000 0.219 274 P C 0.868 178.227 177.300 0.098 0.000 1.146 274 P CA 1.223 64.382 63.100 0.098 0.000 0.808 274 P CB 0.214 31.990 31.700 0.126 0.000 0.779 275 I N -1.616 118.924 120.570 -0.050 0.000 2.296 275 I HA -0.161 3.980 4.170 -0.048 0.000 0.242 275 I C 2.116 178.105 176.117 -0.215 0.000 1.087 275 I CA 0.822 61.963 61.300 -0.266 0.000 1.393 275 I CB -0.834 36.900 38.000 -0.443 0.000 1.093 275 I HN -0.074 nan 8.210 nan 0.000 0.421 276 N N 1.490 120.081 118.700 -0.180 0.000 2.139 276 N HA -0.305 4.406 4.740 -0.048 0.000 0.193 276 N C 1.671 177.150 175.510 -0.052 0.000 0.975 276 N CA 2.241 55.215 53.050 -0.126 0.000 0.893 276 N CB -0.595 37.846 38.487 -0.077 0.000 1.073 276 N HN 0.400 nan 8.380 nan 0.000 0.661 277 E N -0.655 119.551 120.200 0.009 0.000 2.065 277 E HA -0.232 4.089 4.350 -0.048 0.000 0.201 277 E C 1.911 178.575 176.600 0.108 0.000 1.016 277 E CA 1.465 57.897 56.400 0.052 0.000 0.818 277 E CB -0.328 29.421 29.700 0.081 0.000 0.749 277 E HN 0.512 nan 8.360 nan 0.000 0.453 278 W N 1.236 122.555 121.300 0.033 0.000 2.333 278 W HA -0.236 4.396 4.660 -0.047 0.000 0.316 278 W C 2.108 178.683 176.519 0.094 0.000 1.215 278 W CA 1.357 58.775 57.345 0.121 0.000 1.278 278 W CB -0.496 29.140 29.460 0.294 0.000 1.154 278 W HN 0.101 nan 8.180 nan 0.000 0.486 279 L N 0.449 121.796 121.223 0.207 0.000 1.955 279 L HA -0.210 4.101 4.340 -0.048 0.000 0.213 279 L C 2.361 179.210 176.870 -0.035 0.000 1.072 279 L CA 2.417 57.304 54.840 0.078 0.000 0.755 279 L CB -1.596 40.416 42.059 -0.078 0.000 0.888 279 L HN -0.005 nan 8.230 nan 0.000 0.432 280 V N -0.626 119.259 119.914 -0.049 0.000 2.252 280 V HA -0.362 3.729 4.120 -0.048 0.000 0.249 280 V C 2.524 178.599 176.094 -0.032 0.000 1.056 280 V CA 2.366 64.639 62.300 -0.044 0.000 1.022 280 V CB -1.209 30.581 31.823 -0.055 0.000 0.641 280 V HN 0.578 nan 8.190 nan 0.000 0.445 281 T N -0.700 113.810 114.554 -0.074 0.000 2.635 281 T HA -0.205 4.117 4.350 -0.048 0.000 0.267 281 T C 1.954 176.565 174.700 -0.149 0.000 1.040 281 T CA 1.738 63.780 62.100 -0.097 0.000 1.156 281 T CB -0.250 68.558 68.868 -0.100 0.000 0.863 281 T HN 0.462 nan 8.240 nan 0.000 0.430 282 E N 0.307 120.321 120.200 -0.310 0.000 2.028 282 E HA -0.120 4.201 4.350 -0.048 0.000 0.191 282 E C 2.107 178.616 176.600 -0.153 0.000 0.988 282 E CA 0.871 57.043 56.400 -0.380 0.000 0.799 282 E CB -0.664 28.503 29.700 -0.888 0.000 0.755 282 E HN 0.540 nan 8.360 nan 0.000 0.447 283 H N 0.813 119.830 119.070 -0.089 0.000 2.426 283 H HA -0.155 4.372 4.556 -0.048 0.000 0.298 283 H C 1.974 177.402 175.328 0.167 0.000 1.107 283 H CA 1.946 58.114 56.048 0.200 0.000 1.298 283 H CB 0.374 30.252 29.762 0.193 0.000 1.377 283 H HN 0.092 nan 8.280 nan 0.000 0.519 284 Q N 0.927 120.845 119.800 0.197 0.000 2.187 284 Q HA -0.052 4.259 4.340 -0.048 0.000 0.199 284 Q C 2.443 178.446 176.000 0.005 0.000 0.957 284 Q CA 1.446 57.325 55.803 0.127 0.000 0.857 284 Q CB -0.009 28.769 28.738 0.065 0.000 0.929 284 Q HN 0.427 nan 8.270 nan 0.000 0.453 285 K N -0.620 119.738 120.400 -0.070 0.000 2.167 285 K HA -0.041 4.250 4.320 -0.048 0.000 0.203 285 K C 1.793 178.270 176.600 -0.205 0.000 1.052 285 K CA 0.783 56.998 56.287 -0.119 0.000 0.956 285 K CB 0.141 32.563 32.500 -0.129 0.000 0.735 285 K HN 0.080 nan 8.250 nan 0.000 0.451 286 R N -1.051 119.239 120.500 -0.350 0.000 2.112 286 R HA 0.057 4.368 4.340 -0.048 0.000 0.216 286 R C 0.978 176.783 176.300 -0.825 0.000 1.080 286 R CA 0.913 56.593 56.100 -0.700 0.000 0.996 286 R CB 0.157 29.791 30.300 -1.110 0.000 0.902 286 R HN 0.154 nan 8.270 nan 0.000 0.449 287 F N -0.278 119.555 119.950 -0.194 0.000 2.688 287 F HA 0.267 4.764 4.527 -0.050 0.000 0.310 287 F C 0.293 176.052 175.800 -0.069 0.000 1.098 287 F CA -0.844 57.046 58.000 -0.183 0.000 1.228 287 F CB 0.023 38.778 39.000 -0.409 0.000 1.042 287 F HN -0.096 nan 8.300 nan 0.000 0.557 288 N N 1.500 120.239 118.700 0.065 0.000 2.710 288 N HA -0.204 4.507 4.740 -0.048 0.000 0.249 288 N C -0.667 174.916 175.510 0.121 0.000 1.059 288 N CA 0.808 53.901 53.050 0.071 0.000 0.720 288 N CB -0.727 37.785 38.487 0.041 0.000 0.983 288 N HN 0.471 nan 8.380 nan 0.000 0.544 289 A N -1.400 121.542 122.820 0.204 0.000 2.605 289 A HA 0.658 4.949 4.320 -0.048 0.000 0.294 289 A C -2.856 174.917 177.584 0.315 0.000 1.062 289 A CA -0.984 51.182 52.037 0.215 0.000 0.682 289 A CB 1.605 20.733 19.000 0.212 0.000 1.278 289 A HN 0.073 nan 8.150 nan 0.000 0.410 290 P HA 0.357 nan 4.420 nan 0.000 0.271 290 P C -2.696 174.426 177.300 -0.297 0.000 1.233 290 P CA -0.763 62.328 63.100 -0.016 0.000 0.789 290 P CB -0.356 31.308 31.700 -0.060 0.000 0.951 291 P HA 0.228 nan 4.420 nan 0.000 0.278 291 P C -0.519 176.621 177.300 -0.267 0.000 1.258 291 P CA 0.027 62.721 63.100 -0.676 0.000 0.811 291 P CB 0.489 31.927 31.700 -0.437 0.000 1.063 292 D N -0.090 120.228 120.400 -0.136 0.000 2.654 292 D HA 0.104 4.715 4.640 -0.048 0.000 0.255 292 D C 0.708 177.051 176.300 0.071 0.000 1.101 292 D CA -0.651 53.356 54.000 0.012 0.000 1.116 292 D CB 0.164 41.043 40.800 0.131 0.000 1.348 292 D HN 0.224 nan 8.370 nan 0.000 0.609 293 F N 0.297 120.224 119.950 -0.038 0.000 2.154 293 F HA -0.108 4.390 4.527 -0.048 0.000 0.301 293 F C 1.541 177.189 175.800 -0.253 0.000 1.087 293 F CA 1.473 59.384 58.000 -0.149 0.000 1.274 293 F CB -0.373 38.416 39.000 -0.351 0.000 1.009 293 F HN 0.249 nan 8.300 nan 0.000 0.485 294 F N -0.436 119.434 119.950 -0.134 0.000 2.416 294 F HA -0.055 4.443 4.527 -0.049 0.000 0.296 294 F C 2.376 178.111 175.800 -0.108 0.000 1.099 294 F CA 1.213 59.068 58.000 -0.241 0.000 1.427 294 F CB -0.926 38.047 39.000 -0.045 0.000 1.079 294 F HN -0.163 nan 8.300 nan 0.000 0.536 295 T N -0.127 114.491 114.554 0.107 0.000 2.770 295 T HA -0.123 4.198 4.350 -0.048 0.000 0.263 295 T C 2.326 177.089 174.700 0.106 0.000 1.039 295 T CA 1.264 63.429 62.100 0.108 0.000 1.142 295 T CB -0.480 68.419 68.868 0.052 0.000 0.868 295 T HN 0.279 nan 8.240 nan 0.000 0.435 296 A N 1.374 124.203 122.820 0.016 0.000 1.930 296 A HA 0.178 4.469 4.320 -0.048 0.000 0.217 296 A C 2.587 180.187 177.584 0.028 0.000 1.175 296 A CA 1.731 53.779 52.037 0.018 0.000 0.627 296 A CB -1.322 17.658 19.000 -0.033 0.000 0.815 296 A HN 0.496 nan 8.150 nan 0.000 0.443 297 G N -0.275 108.446 108.800 -0.131 0.000 2.459 297 G HA2 -0.029 3.902 3.960 -0.048 0.000 0.217 297 G HA3 -0.029 3.902 3.960 -0.048 0.000 0.217 297 G C 1.560 176.476 174.900 0.027 0.000 1.183 297 G CA 1.261 46.275 45.100 -0.144 0.000 0.776 297 G HN 0.704 nan 8.290 nan 0.000 0.552 298 G N 0.023 108.863 108.800 0.066 0.000 2.432 298 G HA2 -0.182 3.749 3.960 -0.048 0.000 0.219 298 G HA3 -0.182 3.749 3.960 -0.048 0.000 0.219 298 G C 1.612 176.586 174.900 0.123 0.000 1.135 298 G CA 0.835 45.990 45.100 0.090 0.000 0.767 298 G HN 0.327 nan 8.290 nan 0.000 0.550 299 F N 2.161 122.133 119.950 0.037 0.000 2.075 299 F HA -0.079 4.420 4.527 -0.047 0.000 0.297 299 F C 2.997 178.826 175.800 0.049 0.000 1.113 299 F CA 1.739 59.768 58.000 0.050 0.000 1.218 299 F CB -0.339 38.690 39.000 0.049 0.000 0.984 299 F HN 0.151 nan 8.300 nan 0.000 0.472 300 S N 0.371 116.283 115.700 0.354 0.000 2.359 300 S HA -0.254 4.188 4.470 -0.048 0.000 0.224 300 S C 2.323 177.056 174.600 0.222 0.000 1.035 300 S CA 1.181 59.566 58.200 0.308 0.000 1.018 300 S CB -1.021 62.319 63.200 0.234 0.000 0.876 300 S HN 0.517 nan 8.310 nan 0.000 0.448 301 A N 2.082 124.983 122.820 0.134 0.000 1.892 301 A HA 0.182 4.473 4.320 -0.048 0.000 0.218 301 A C 1.516 179.094 177.584 -0.010 0.000 1.188 301 A CA 1.403 53.476 52.037 0.060 0.000 0.631 301 A CB -1.224 17.807 19.000 0.051 0.000 0.822 301 A HN 0.600 nan 8.150 nan 0.000 0.447 305 V N 0.814 120.608 119.914 -0.199 0.000 2.270 305 V HA -0.182 3.910 4.120 -0.048 0.000 0.245 305 V C 2.516 178.544 176.094 -0.111 0.000 1.043 305 V CA 2.395 64.606 62.300 -0.149 0.000 1.014 305 V CB -0.736 31.025 31.823 -0.104 0.000 0.645 305 V HN 0.382 nan 8.190 nan 0.000 0.447 306 V N 0.121 119.984 119.914 -0.084 0.000 2.343 306 V HA -0.280 3.811 4.120 -0.048 0.000 0.247 306 V C 2.565 178.634 176.094 -0.041 0.000 1.051 306 V CA 2.599 64.866 62.300 -0.055 0.000 1.036 306 V CB -1.348 30.450 31.823 -0.042 0.000 0.654 306 V HN 0.628 nan 8.190 nan 0.000 0.451 307 T N 0.701 115.234 114.554 -0.034 0.000 2.652 307 T HA -0.203 4.118 4.350 -0.048 0.000 0.267 307 T C 2.122 176.799 174.700 -0.038 0.000 1.039 307 T CA 1.824 63.920 62.100 -0.007 0.000 1.153 307 T CB -0.556 68.337 68.868 0.042 0.000 0.863 307 T HN 0.586 nan 8.240 nan 0.000 0.428 308 A N 1.127 123.891 122.820 -0.094 0.000 1.865 308 A HA -0.082 4.209 4.320 -0.048 0.000 0.217 308 A C 2.599 180.135 177.584 -0.079 0.000 1.191 308 A CA 1.724 53.694 52.037 -0.112 0.000 0.623 308 A CB -1.116 17.764 19.000 -0.200 0.000 0.826 308 A HN 0.366 nan 8.150 nan 0.000 0.444 309 V N 0.221 120.091 119.914 -0.073 0.000 2.626 309 V HA -0.263 3.828 4.120 -0.048 0.000 0.252 309 V C 2.617 178.690 176.094 -0.035 0.000 1.067 309 V CA 2.118 64.388 62.300 -0.051 0.000 1.081 309 V CB -0.851 30.944 31.823 -0.047 0.000 0.686 309 V HN 0.791 nan 8.190 nan 0.000 0.468 310 Q N 0.659 120.441 119.800 -0.030 0.000 2.123 310 Q HA -0.247 4.064 4.340 -0.048 0.000 0.199 310 Q C 2.252 178.243 176.000 -0.014 0.000 0.966 310 Q CA 1.753 57.545 55.803 -0.018 0.000 0.845 310 Q CB -0.016 28.715 28.738 -0.012 0.000 0.907 310 Q HN 0.528 nan 8.270 nan 0.000 0.439 311 K N 0.352 120.742 120.400 -0.016 0.000 2.103 311 K HA 0.010 4.301 4.320 -0.048 0.000 0.204 311 K C 1.668 178.260 176.600 -0.014 0.000 1.052 311 K CA 1.427 57.708 56.287 -0.009 0.000 0.945 311 K CB -0.407 32.090 32.500 -0.005 0.000 0.722 311 K HN 0.251 nan 8.250 nan 0.000 0.443 312 A N 0.456 123.262 122.820 -0.023 0.000 1.970 312 A HA 0.032 4.323 4.320 -0.048 0.000 0.216 312 A C 0.395 177.970 177.584 -0.015 0.000 1.170 312 A CA 1.335 53.359 52.037 -0.022 0.000 0.645 312 A CB -0.149 18.832 19.000 -0.032 0.000 0.816 312 A HN 0.320 nan 8.150 nan 0.000 0.447 313 K N -1.001 119.390 120.400 -0.016 0.000 3.341 313 K HA -0.137 4.154 4.320 -0.048 0.000 0.305 313 K C 0.165 176.758 176.600 -0.012 0.000 1.270 313 K CA 1.171 57.451 56.287 -0.012 0.000 0.897 313 K CB -2.566 29.929 32.500 -0.008 0.000 1.264 313 K HN 1.105 nan 8.250 nan 0.000 0.468 314 S N -2.561 113.130 115.700 -0.015 0.000 2.672 314 S HA 0.638 5.079 4.470 -0.048 0.000 0.271 314 S C 0.425 175.016 174.600 -0.015 0.000 1.171 314 S CA 0.148 58.341 58.200 -0.012 0.000 0.817 314 S CB 1.831 65.026 63.200 -0.008 0.000 1.150 314 S HN 0.262 nan 8.310 nan 0.000 0.478 315 T N -1.372 113.177 114.554 -0.009 0.000 3.129 315 T HA 0.287 4.608 4.350 -0.048 0.000 0.267 315 T C -0.147 174.553 174.700 0.000 0.000 1.018 315 T CA 0.021 62.117 62.100 -0.007 0.000 0.903 315 T CB -0.538 68.328 68.868 -0.003 0.000 1.067 315 T HN 0.658 nan 8.240 nan 0.000 0.549 316 D N 1.720 122.120 120.400 -0.000 0.000 2.401 316 D HA 0.157 4.768 4.640 -0.048 0.000 0.254 316 D C 1.347 177.655 176.300 0.014 0.000 1.192 316 D CA 0.322 54.326 54.000 0.007 0.000 0.885 316 D CB 1.079 41.882 40.800 0.005 0.000 1.147 316 D HN -0.030 nan 8.370 nan 0.000 0.478 317 T N 3.255 117.826 114.554 0.029 0.000 2.594 317 T HA -0.233 4.088 4.350 -0.048 0.000 0.266 317 T C 1.438 176.170 174.700 0.052 0.000 1.070 317 T CA 1.443 63.579 62.100 0.060 0.000 1.166 317 T CB -0.160 68.768 68.868 0.100 0.000 0.862 317 T HN 0.506 nan 8.240 nan 0.000 0.436 318 E N 0.940 121.164 120.200 0.040 0.000 2.051 318 E HA -0.069 4.252 4.350 -0.048 0.000 0.192 318 E C 2.261 178.865 176.600 0.007 0.000 0.991 318 E CA 1.148 57.560 56.400 0.020 0.000 0.799 318 E CB -0.242 29.468 29.700 0.017 0.000 0.748 318 E HN 0.497 nan 8.360 nan 0.000 0.449 319 K N 0.270 120.673 120.400 0.004 0.000 2.283 319 K HA -0.006 4.285 4.320 -0.048 0.000 0.202 319 K C 2.245 178.835 176.600 -0.017 0.000 1.048 319 K CA 0.369 56.652 56.287 -0.005 0.000 0.948 319 K CB 0.032 32.528 32.500 -0.006 0.000 0.742 319 K HN 0.089 nan 8.250 nan 0.000 0.458 320 L N 0.402 121.614 121.223 -0.019 0.000 2.068 320 L HA -0.091 4.220 4.340 -0.048 0.000 0.204 320 L C 2.204 179.035 176.870 -0.066 0.000 1.076 320 L CA 0.886 55.694 54.840 -0.053 0.000 0.753 320 L CB -0.297 41.732 42.059 -0.050 0.000 0.910 320 L HN 0.111 nan 8.230 nan 0.000 0.439 321 I N 0.214 120.789 120.570 0.008 0.000 2.264 321 I HA -0.322 3.819 4.170 -0.048 0.000 0.248 321 I C 2.787 178.921 176.117 0.030 0.000 1.111 321 I CA 1.261 62.611 61.300 0.083 0.000 1.382 321 I CB -0.469 37.578 38.000 0.078 0.000 1.060 321 I HN 0.223 nan 8.210 nan 0.000 0.418 322 A N 0.811 123.632 122.820 0.003 0.000 1.902 322 A HA 0.057 4.348 4.320 -0.048 0.000 0.217 322 A C 1.770 179.349 177.584 -0.010 0.000 1.181 322 A CA 1.234 53.272 52.037 0.002 0.000 0.623 322 A CB -0.752 18.248 19.000 0.000 0.000 0.818 322 A HN 0.380 nan 8.150 nan 0.000 0.443 329 F N -0.983 118.919 119.950 -0.080 0.000 2.619 329 F HA 0.565 5.063 4.527 -0.048 0.000 0.308 329 F C -1.085 174.683 175.800 -0.053 0.000 1.097 329 F CA -1.135 56.834 58.000 -0.050 0.000 0.953 329 F CB 1.162 40.136 39.000 -0.042 0.000 1.287 329 F HN 0.050 nan 8.300 nan 0.000 0.446 330 D N 1.970 122.391 120.400 0.036 0.000 2.264 330 D HA 0.431 5.043 4.640 -0.048 0.000 0.250 330 D C 0.041 176.352 176.300 0.018 0.000 1.113 330 D CA 0.247 54.222 54.000 -0.043 0.000 0.871 330 D CB 1.996 42.807 40.800 0.019 0.000 1.167 330 D HN 0.850 nan 8.370 nan 0.000 0.447 331 T N -1.753 112.751 114.554 -0.083 0.000 2.887 331 T HA 0.410 4.732 4.350 -0.048 0.000 0.292 331 T C -2.320 172.297 174.700 -0.138 0.000 1.087 331 T CA -2.038 60.048 62.100 -0.023 0.000 1.009 331 T CB 2.023 70.881 68.868 -0.018 0.000 1.203 331 T HN -0.161 nan 8.240 nan 0.000 0.518 332 P HA -0.061 nan 4.420 nan 0.000 0.224 332 P C 0.744 177.949 177.300 -0.157 0.000 1.142 332 P CA 1.100 64.013 63.100 -0.311 0.000 0.778 332 P CB -0.021 31.459 31.700 -0.367 0.000 0.764 333 K N -1.873 118.464 120.400 -0.104 0.000 2.438 333 K HA 0.437 4.728 4.320 -0.048 0.000 0.205 333 K C 0.588 177.140 176.600 -0.080 0.000 1.033 333 K CA 0.191 56.442 56.287 -0.060 0.000 1.089 333 K CB 0.310 32.804 32.500 -0.010 0.000 0.857 333 K HN 0.089 nan 8.250 nan 0.000 0.522 334 G N 1.191 109.924 108.800 -0.110 0.000 2.362 334 G HA2 -0.168 3.763 3.960 -0.048 0.000 0.517 334 G HA3 -0.168 3.763 3.960 -0.048 0.000 0.517 334 G C -1.640 173.150 174.900 -0.184 0.000 1.256 334 G CA -0.576 44.453 45.100 -0.119 0.000 1.027 334 G HN 0.223 nan 8.290 nan 0.000 0.491 338 F N 5.121 125.199 119.950 0.213 0.000 2.445 338 F HA 0.582 5.080 4.527 -0.048 0.000 0.359 338 F C 0.849 176.732 175.800 0.139 0.000 1.101 338 F CA 0.032 58.156 58.000 0.206 0.000 1.177 338 F CB 0.879 40.005 39.000 0.209 0.000 1.110 338 F HN 0.519 nan 8.300 nan 0.000 0.522 339 R N 3.417 124.108 120.500 0.318 0.000 2.442 339 R HA 0.051 4.362 4.340 -0.048 0.000 0.291 339 R C 1.504 177.936 176.300 0.220 0.000 1.069 339 R CA -0.066 56.161 56.100 0.212 0.000 1.022 339 R CB 0.625 31.022 30.300 0.161 0.000 0.976 339 R HN 0.776 nan 8.270 nan 0.000 0.443 340 K N 2.947 123.446 120.400 0.165 0.000 2.002 340 K HA -0.212 4.080 4.320 -0.048 0.000 0.209 340 K C 1.514 178.227 176.600 0.188 0.000 1.048 340 K CA 1.587 57.967 56.287 0.156 0.000 0.930 340 K CB 0.000 32.564 32.500 0.106 0.000 0.714 340 K HN 0.616 nan 8.250 nan 0.000 0.438 341 E N 0.771 121.045 120.200 0.124 0.000 2.219 341 E HA -0.208 4.113 4.350 -0.048 0.000 0.198 341 E C 0.219 176.857 176.600 0.064 0.000 0.998 341 E CA 1.773 58.220 56.400 0.079 0.000 0.818 341 E CB 0.066 29.798 29.700 0.054 0.000 0.741 341 E HN 0.647 nan 8.360 nan 0.000 0.477 342 D N -3.163 117.304 120.400 0.112 0.000 2.563 342 D HA -0.014 4.597 4.640 -0.048 0.000 0.256 342 D C -0.251 176.129 176.300 0.134 0.000 1.400 342 D CA -0.306 53.728 54.000 0.058 0.000 0.800 342 D CB -1.040 39.789 40.800 0.049 0.000 1.145 342 D HN 0.244 nan 8.370 nan 0.000 0.501 343 H N -0.633 118.425 119.070 -0.020 0.000 2.861 343 H HA -0.197 4.329 4.556 -0.048 0.000 0.289 343 H C -0.389 175.083 175.328 0.240 0.000 1.176 343 H CA 0.581 56.604 56.048 -0.041 0.000 1.146 343 H CB -0.938 28.476 29.762 -0.581 0.000 1.330 343 H HN 0.245 nan 8.280 nan 0.000 0.379 344 Q N 0.837 120.865 119.800 0.380 0.000 2.257 344 Q HA 0.635 4.946 4.340 -0.048 0.000 0.255 344 Q C -0.654 175.588 176.000 0.403 0.000 0.920 344 Q CA 0.030 56.047 55.803 0.357 0.000 0.927 344 Q CB 1.308 30.166 28.738 0.200 0.000 1.229 344 Q HN 0.387 nan 8.270 nan 0.000 0.433 345 A N 4.981 128.012 122.820 0.352 0.000 2.409 345 A HA 0.592 4.883 4.320 -0.048 0.000 0.262 345 A C -0.945 176.647 177.584 0.013 0.000 1.113 345 A CA -0.229 51.839 52.037 0.052 0.000 0.790 345 A CB -0.017 18.976 19.000 -0.011 0.000 1.046 345 A HN 0.730 nan 8.150 nan 0.000 0.496 346 L N 1.741 122.925 121.223 -0.065 0.000 2.436 346 L HA 0.340 4.652 4.340 -0.048 0.000 0.268 346 L C -0.185 176.610 176.870 -0.126 0.000 0.974 346 L CA -1.153 53.654 54.840 -0.055 0.000 0.826 346 L CB 1.860 43.914 42.059 -0.009 0.000 1.291 346 L HN 0.753 nan 8.230 nan 0.000 0.406 347 Q N 2.083 121.817 119.800 -0.109 0.000 2.478 347 Q HA -0.023 4.288 4.340 -0.048 0.000 0.323 347 Q C 0.110 176.033 176.000 -0.128 0.000 1.087 347 Q CA 0.753 56.480 55.803 -0.127 0.000 1.056 347 Q CB 0.540 29.233 28.738 -0.075 0.000 1.018 347 Q HN 0.660 nan 8.270 nan 0.000 0.387 351 H N 3.299 122.463 119.070 0.157 0.000 2.517 351 H HA 0.551 5.078 4.556 -0.049 0.000 0.317 351 H C -1.049 174.222 175.328 -0.095 0.000 1.080 351 H CA -0.551 55.553 56.048 0.094 0.000 1.301 351 H CB 0.695 30.479 29.762 0.038 0.000 1.425 351 H HN 0.424 nan 8.280 nan 0.000 0.471 352 F N 1.791 121.836 119.950 0.158 0.000 2.561 352 F HA 0.401 4.900 4.527 -0.047 0.000 0.321 352 F C 0.290 176.131 175.800 0.068 0.000 1.065 352 F CA -0.910 57.140 58.000 0.083 0.000 0.934 352 F CB 2.290 41.323 39.000 0.056 0.000 1.215 352 F HN 0.410 nan 8.300 nan 0.000 0.471 353 K N 0.437 120.962 120.400 0.209 0.000 2.480 353 K HA 0.868 5.159 4.320 -0.048 0.000 0.258 353 K C -2.256 174.410 176.600 0.109 0.000 0.990 353 K CA -1.005 55.359 56.287 0.127 0.000 0.857 353 K CB 2.633 35.176 32.500 0.072 0.000 1.384 353 K HN 0.494 nan 8.250 nan 0.000 0.446 354 V N 0.973 120.933 119.914 0.077 0.000 2.735 354 V HA 0.448 4.540 4.120 -0.048 0.000 0.310 354 V C -1.362 174.756 176.094 0.042 0.000 1.061 354 V CA -0.815 61.520 62.300 0.058 0.000 0.913 354 V CB 1.942 33.797 31.823 0.052 0.000 1.005 354 V HN 0.872 nan 8.190 nan 0.000 0.428 355 K N 4.056 124.476 120.400 0.034 0.000 2.211 355 K HA 0.506 4.797 4.320 -0.048 0.000 0.275 355 K C 0.380 176.998 176.600 0.029 0.000 1.024 355 K CA -0.084 56.219 56.287 0.027 0.000 0.887 355 K CB 1.711 34.223 32.500 0.021 0.000 1.084 355 K HN 0.682 nan 8.250 nan 0.000 0.463 356 V N 0.271 120.203 119.914 0.030 0.000 3.644 356 V HA 0.084 4.175 4.120 -0.048 0.000 0.267 356 V C 0.750 176.869 176.094 0.042 0.000 1.277 356 V CA 0.532 62.854 62.300 0.036 0.000 1.096 356 V CB -0.003 31.840 31.823 0.035 0.000 0.828 356 V HN 0.733 nan 8.190 nan 0.000 0.446 357 D N 2.279 122.701 120.400 0.036 0.000 2.106 357 D HA -0.103 4.508 4.640 -0.048 0.000 0.191 357 D C -0.271 176.063 176.300 0.056 0.000 0.997 357 D CA 2.406 56.430 54.000 0.040 0.000 0.834 357 D CB -1.809 39.009 40.800 0.030 0.000 0.956 357 D HN 0.411 nan 8.370 nan 0.000 0.448 358 P HA -0.161 nan 4.420 nan 0.000 0.216 358 P C 1.015 178.382 177.300 0.111 0.000 1.154 358 P CA 2.075 65.207 63.100 0.053 0.000 0.865 358 P CB -0.055 31.652 31.700 0.012 0.000 0.789 359 A N -1.503 121.386 122.820 0.115 0.000 2.072 359 A HA -0.001 4.290 4.320 -0.048 0.000 0.216 359 A C 2.194 179.897 177.584 0.199 0.000 1.156 359 A CA 0.887 53.037 52.037 0.188 0.000 0.701 359 A CB -1.126 17.951 19.000 0.129 0.000 0.816 359 A HN 0.019 nan 8.150 nan 0.000 0.458 360 V N -0.248 119.741 119.914 0.125 0.000 2.302 360 V HA -0.127 3.964 4.120 -0.048 0.000 0.243 360 V C 3.035 179.187 176.094 0.095 0.000 1.036 360 V CA 1.619 63.969 62.300 0.084 0.000 1.020 360 V CB -1.118 30.737 31.823 0.054 0.000 0.657 360 V HN 0.539 nan 8.190 nan 0.000 0.453 361 A N -0.367 122.521 122.820 0.113 0.000 1.948 361 A HA -0.312 3.979 4.320 -0.048 0.000 0.220 361 A C 2.118 179.823 177.584 0.203 0.000 1.177 361 A CA 2.263 54.374 52.037 0.123 0.000 0.636 361 A CB -0.897 18.171 19.000 0.113 0.000 0.815 361 A HN 0.791 nan 8.150 nan 0.000 0.449 362 W N 0.213 121.514 121.300 0.001 0.000 2.348 362 W HA -0.157 4.474 4.660 -0.049 0.000 0.324 362 W C 2.506 179.025 176.519 -0.000 0.000 1.209 362 W CA 1.495 58.840 57.345 0.000 0.000 1.275 362 W CB -0.377 29.084 29.460 0.001 0.000 1.175 362 W HN 0.426 nan 8.180 nan 0.000 0.461 363 A N 0.675 123.454 122.820 -0.069 0.000 1.985 363 A HA -0.317 3.974 4.320 -0.048 0.000 0.223 363 A C 1.922 179.382 177.584 -0.208 0.000 1.189 363 A CA 3.408 55.317 52.037 -0.212 0.000 0.658 363 A CB -1.450 17.514 19.000 -0.061 0.000 0.820 363 A HN 0.404 nan 8.150 nan 0.000 0.464 364 V N -1.292 118.554 119.914 -0.113 0.000 2.256 364 V HA 0.112 4.203 4.120 -0.048 0.000 0.240 364 V C 1.766 177.786 176.094 -0.124 0.000 1.036 364 V CA 0.968 63.215 62.300 -0.089 0.000 1.008 364 V CB -1.590 30.215 31.823 -0.031 0.000 0.648 364 V HN 0.642 nan 8.190 nan 0.000 0.453 365 L N 0.000 121.165 121.223 -0.097 0.000 2.949 365 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 365 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 365 L CB 0.000 42.066 42.059 0.012 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502