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 1wsa_1_B DATA FIRST_RESID 3 DATA SEQUENCE KPQVTILATG GTIAGSXXXX XXXXYSAGAV TVDKLLAAVP AINDLATIKG DATA SEQUENCE EQISSIGSQE MTGKVWLKLA KRVNELLAQK ETEAVIITHG TDTMEETAFF DATA SEQUENCE LNLTVKSQKP VVLVGAMRPG SSMSADGPMN LYNAVNVAIN KASTNKGVVI DATA SEQUENCE VMNDEIHAAR EATKLNTTAV NAFASPNTGK IGTVYYGKVE YFTQSVRPHT DATA SEQUENCE LASEFDISKI EELPRVDILY AHPDDTDVLV NAALQAGAKG IIHAGMGNGN DATA SEQUENCE PFPLTQNALE KAAKSGVVVA RSSRVGSGST TQEAEVDDKK LGFVATESLN DATA SEQUENCE PQKARVLLML ALTKTSDREA IQKIFSTY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 P HA 0.064 nan 4.420 nan 0.000 0.271 4 P C -1.260 176.045 177.300 0.008 0.000 1.218 4 P CA -0.377 62.725 63.100 0.002 0.000 0.780 4 P CB 0.622 32.320 31.700 -0.002 0.000 0.901 5 Q N 1.706 121.513 119.800 0.011 0.000 2.278 5 Q HA 0.461 4.802 4.340 0.000 0.000 0.257 5 Q C -1.487 174.523 176.000 0.017 0.000 0.928 5 Q CA -0.602 55.213 55.803 0.020 0.000 0.932 5 Q CB 0.784 29.535 28.738 0.022 0.000 1.221 5 Q HN 0.206 nan 8.270 nan 0.000 0.434 6 V N 3.439 123.365 119.914 0.021 0.000 2.604 6 V HA 0.406 4.526 4.120 0.000 0.000 0.305 6 V C -0.356 175.750 176.094 0.020 0.000 1.043 6 V CA -0.598 61.711 62.300 0.015 0.000 0.888 6 V CB 2.323 34.150 31.823 0.007 0.000 0.995 6 V HN 0.843 nan 8.190 nan 0.000 0.429 7 T N 5.947 120.510 114.554 0.016 0.000 2.795 7 T HA 0.631 4.981 4.350 0.000 0.000 0.282 7 T C -0.327 174.382 174.700 0.014 0.000 0.980 7 T CA -0.104 62.005 62.100 0.016 0.000 1.012 7 T CB 0.712 69.590 68.868 0.016 0.000 0.936 7 T HN 0.378 nan 8.240 nan 0.000 0.457 8 I N 4.146 124.724 120.570 0.013 0.000 2.355 8 I HA 0.292 4.463 4.170 0.000 0.000 0.288 8 I C -0.985 175.141 176.117 0.016 0.000 0.999 8 I CA -0.926 60.382 61.300 0.014 0.000 1.163 8 I CB 1.446 39.454 38.000 0.012 0.000 1.316 8 I HN 0.201 nan 8.210 nan 0.000 0.454 9 L N 6.227 127.465 121.223 0.025 0.000 2.257 9 L HA 0.496 4.837 4.340 0.000 0.000 0.290 9 L C 0.417 177.310 176.870 0.038 0.000 1.044 9 L CA -0.424 54.435 54.840 0.032 0.000 0.810 9 L CB 1.075 43.160 42.059 0.044 0.000 1.193 9 L HN 0.615 nan 8.230 nan 0.000 0.425 10 A N 2.233 125.070 122.820 0.027 0.000 2.276 10 A HA 0.521 4.841 4.320 0.000 0.000 0.300 10 A C 0.984 178.582 177.584 0.023 0.000 1.235 10 A CA 0.076 52.128 52.037 0.024 0.000 0.867 10 A CB 0.170 19.176 19.000 0.010 0.000 1.137 10 A HN 0.838 nan 8.150 nan 0.000 0.527 11 T N -0.243 114.323 114.554 0.021 0.000 3.060 11 T HA 0.475 4.825 4.350 0.000 0.000 0.249 11 T C 0.905 175.581 174.700 -0.040 0.000 1.079 11 T CA 0.854 62.952 62.100 -0.004 0.000 1.013 11 T CB 0.174 69.033 68.868 -0.016 0.000 0.975 11 T HN 1.170 nan 8.240 nan 0.000 0.518 12 G N 0.146 108.928 108.800 -0.030 0.000 3.319 12 G HA2 0.593 4.553 3.960 0.000 0.000 0.158 12 G HA3 0.593 4.553 3.960 0.000 0.000 0.158 12 G C -0.070 174.821 174.900 -0.014 0.000 1.205 12 G CA -0.077 45.004 45.100 -0.032 0.000 1.252 12 G HN 0.507 nan 8.290 nan 0.000 0.668 13 G N -0.534 108.260 108.800 -0.010 0.000 2.795 13 G HA2 0.540 4.500 3.960 0.000 0.000 0.267 13 G HA3 0.540 4.500 3.960 0.000 0.000 0.267 13 G C 0.152 175.056 174.900 0.006 0.000 1.362 13 G CA 0.568 45.666 45.100 -0.002 0.000 1.048 13 G HN 1.199 nan 8.290 nan 0.000 0.547 14 T N -0.659 113.899 114.554 0.007 0.000 2.769 14 T HA 0.197 4.547 4.350 0.000 0.000 0.293 14 T C 1.434 176.144 174.700 0.017 0.000 0.931 14 T CA -0.112 61.995 62.100 0.012 0.000 1.139 14 T CB 0.537 69.411 68.868 0.010 0.000 0.881 14 T HN 0.690 nan 8.240 nan 0.000 0.532 15 I N 0.205 120.788 120.570 0.023 0.000 3.684 15 I HA 0.527 4.698 4.170 0.000 0.000 0.304 15 I C 0.612 176.745 176.117 0.027 0.000 1.278 15 I CA -0.552 60.766 61.300 0.029 0.000 1.272 15 I CB -0.247 37.775 38.000 0.035 0.000 1.029 15 I HN 0.691 nan 8.210 nan 0.000 0.458 16 A N 0.785 123.619 122.820 0.023 0.000 2.486 16 A HA 0.730 5.050 4.320 0.000 0.000 0.300 16 A C 0.166 177.761 177.584 0.018 0.000 1.048 16 A CA -0.000 52.050 52.037 0.022 0.000 0.696 16 A CB 0.739 19.755 19.000 0.026 0.000 1.278 16 A HN 0.838 nan 8.150 nan 0.000 0.405 17 G N 0.714 109.523 108.800 0.015 0.000 2.796 17 G HA2 0.169 4.129 3.960 0.000 0.000 0.226 17 G HA3 0.169 4.129 3.960 0.000 0.000 0.226 17 G C 0.167 175.073 174.900 0.011 0.000 1.381 17 G CA -0.120 44.987 45.100 0.013 0.000 0.867 17 G HN 1.632 nan 8.290 nan 0.000 0.552 28 S N 4.463 119.953 115.700 -0.350 0.000 2.659 28 S HA 0.710 5.180 4.470 0.000 0.000 0.312 28 S C 0.614 174.872 174.600 -0.571 0.000 1.114 28 S CA 0.112 58.087 58.200 -0.376 0.000 1.063 28 S CB 1.052 64.160 63.200 -0.152 0.000 0.996 28 S HN 1.142 nan 8.310 nan 0.000 0.478 29 A N 3.457 125.922 122.820 -0.591 0.000 2.070 29 A HA 0.327 4.647 4.320 0.000 0.000 0.220 29 A C 1.638 179.103 177.584 -0.199 0.000 1.159 29 A CA 1.628 53.410 52.037 -0.425 0.000 0.656 29 A CB -0.764 18.081 19.000 -0.258 0.000 0.800 29 A HN 1.829 nan 8.150 nan 0.000 0.453 30 G N -3.328 105.378 108.800 -0.157 0.000 2.705 30 G HA2 0.344 4.305 3.960 0.000 0.000 0.193 30 G HA3 0.344 4.305 3.960 0.000 0.000 0.193 30 G C 0.181 175.045 174.900 -0.060 0.000 1.015 30 G CA 0.099 45.149 45.100 -0.082 0.000 0.743 30 G HN 1.663 nan 8.290 nan 0.000 0.476 31 A N 0.165 122.946 122.820 -0.066 0.000 2.374 31 A HA 0.797 5.117 4.320 0.000 0.000 0.305 31 A C 1.209 178.762 177.584 -0.051 0.000 1.053 31 A CA 0.339 52.349 52.037 -0.044 0.000 0.726 31 A CB 1.816 20.799 19.000 -0.029 0.000 1.229 31 A HN 0.891 nan 8.150 nan 0.000 0.431 32 V N 2.043 121.933 119.914 -0.039 0.000 2.287 32 V HA -0.216 3.904 4.120 0.000 0.000 0.248 32 V C 2.593 178.670 176.094 -0.029 0.000 1.053 32 V CA 2.943 65.221 62.300 -0.036 0.000 1.027 32 V CB -1.179 30.629 31.823 -0.025 0.000 0.646 32 V HN 0.960 nan 8.190 nan 0.000 0.447 33 T N 0.312 114.853 114.554 -0.021 0.000 2.665 33 T HA -0.195 4.156 4.350 0.000 0.000 0.268 33 T C 1.947 176.639 174.700 -0.014 0.000 1.035 33 T CA 1.809 63.901 62.100 -0.012 0.000 1.151 33 T CB -0.369 68.495 68.868 -0.007 0.000 0.862 33 T HN 0.316 nan 8.240 nan 0.000 0.438 34 V N 2.105 122.006 119.914 -0.022 0.000 2.392 34 V HA -0.180 3.940 4.120 0.000 0.000 0.249 34 V C 2.362 178.436 176.094 -0.034 0.000 1.059 34 V CA 1.648 63.934 62.300 -0.024 0.000 1.051 34 V CB -0.576 31.226 31.823 -0.036 0.000 0.658 34 V HN 0.457 nan 8.190 nan 0.000 0.455 35 D N 0.106 120.475 120.400 -0.053 0.000 2.178 35 D HA -0.138 4.502 4.640 0.000 0.000 0.201 35 D C 2.224 178.512 176.300 -0.020 0.000 0.980 35 D CA 1.148 55.114 54.000 -0.058 0.000 0.842 35 D CB -0.079 40.678 40.800 -0.073 0.000 0.948 35 D HN 0.480 nan 8.370 nan 0.000 0.472 36 K N 0.168 120.561 120.400 -0.011 0.000 2.167 36 K HA 0.048 4.368 4.320 0.000 0.000 0.203 36 K C 2.326 178.932 176.600 0.010 0.000 1.052 36 K CA 0.152 56.440 56.287 0.001 0.000 0.956 36 K CB 0.166 32.666 32.500 0.000 0.000 0.735 36 K HN 0.129 nan 8.250 nan 0.000 0.451 37 L N 0.981 122.210 121.223 0.010 0.000 2.027 37 L HA -0.165 4.175 4.340 0.000 0.000 0.206 37 L C 2.266 179.155 176.870 0.032 0.000 1.074 37 L CA 1.105 55.958 54.840 0.021 0.000 0.745 37 L CB -0.407 41.664 42.059 0.020 0.000 0.898 37 L HN 0.161 nan 8.230 nan 0.000 0.433 38 L N -0.539 120.703 121.223 0.031 0.000 2.131 38 L HA -0.198 4.142 4.340 0.000 0.000 0.210 38 L C 2.707 179.610 176.870 0.055 0.000 1.092 38 L CA 1.097 55.969 54.840 0.053 0.000 0.759 38 L CB -0.670 41.424 42.059 0.058 0.000 0.903 38 L HN 0.261 nan 8.230 nan 0.000 0.435 39 A N -0.307 122.537 122.820 0.040 0.000 1.935 39 A HA 0.085 4.405 4.320 0.000 0.000 0.214 39 A C 2.552 180.154 177.584 0.030 0.000 1.178 39 A CA 1.025 53.084 52.037 0.036 0.000 0.640 39 A CB -0.434 18.582 19.000 0.027 0.000 0.825 39 A HN 0.323 nan 8.150 nan 0.000 0.447 40 A N -0.176 122.661 122.820 0.027 0.000 1.892 40 A HA 0.111 4.431 4.320 0.000 0.000 0.218 40 A C 1.227 178.826 177.584 0.026 0.000 1.188 40 A CA 1.977 54.028 52.037 0.024 0.000 0.631 40 A CB -0.877 18.137 19.000 0.024 0.000 0.822 40 A HN 1.480 nan 8.150 nan 0.000 0.447 41 V N -4.089 115.849 119.914 0.040 0.000 2.595 41 V HA 0.393 4.513 4.120 0.000 0.000 0.269 41 V C -2.129 174.005 176.094 0.068 0.000 0.982 41 V CA -1.075 61.251 62.300 0.044 0.000 0.873 41 V CB 1.605 33.455 31.823 0.044 0.000 1.051 41 V HN 0.190 nan 8.190 nan 0.000 0.466 42 P HA -0.192 nan 4.420 nan 0.000 0.217 42 P C 1.692 179.043 177.300 0.084 0.000 1.148 42 P CA 2.409 65.548 63.100 0.064 0.000 0.828 42 P CB 0.209 31.936 31.700 0.044 0.000 0.783 43 A N 0.369 123.243 122.820 0.090 0.000 2.009 43 A HA -0.221 4.099 4.320 0.000 0.000 0.222 43 A C 2.336 180.050 177.584 0.217 0.000 1.175 43 A CA 1.732 53.858 52.037 0.148 0.000 0.651 43 A CB -1.702 17.369 19.000 0.118 0.000 0.815 43 A HN 0.198 nan 8.150 nan 0.000 0.459 44 I N -0.055 120.639 120.570 0.208 0.000 2.335 44 I HA -0.261 3.909 4.170 0.000 0.000 0.251 44 I C 1.906 178.075 176.117 0.087 0.000 1.129 44 I CA 1.122 62.503 61.300 0.136 0.000 1.402 44 I CB -0.434 37.634 38.000 0.114 0.000 1.069 44 I HN 0.381 nan 8.210 nan 0.000 0.424 45 N N 0.668 119.422 118.700 0.090 0.000 2.396 45 N HA -0.137 4.603 4.740 0.000 0.000 0.180 45 N C 1.038 176.576 175.510 0.046 0.000 1.028 45 N CA 1.050 54.144 53.050 0.073 0.000 0.893 45 N CB -0.172 38.361 38.487 0.076 0.000 0.967 45 N HN 0.386 nan 8.380 nan 0.000 0.440 46 D N 0.453 120.886 120.400 0.054 0.000 2.355 46 D HA 0.036 4.677 4.640 0.000 0.000 0.218 46 D C 1.713 178.033 176.300 0.034 0.000 1.004 46 D CA 0.341 54.365 54.000 0.040 0.000 0.880 46 D CB 0.355 41.186 40.800 0.052 0.000 0.911 46 D HN 0.379 nan 8.370 nan 0.000 0.528 47 L N -1.761 119.482 121.223 0.033 0.000 2.672 47 L HA 0.539 4.879 4.340 0.000 0.000 0.236 47 L C 0.787 177.658 176.870 0.001 0.000 1.092 47 L CA -0.256 54.590 54.840 0.009 0.000 0.887 47 L CB 0.312 42.359 42.059 -0.019 0.000 1.168 47 L HN -0.190 nan 8.230 nan 0.000 0.502 48 A N -0.500 122.328 122.820 0.013 0.000 2.608 48 A HA 0.662 4.982 4.320 0.000 0.000 0.292 48 A C -0.846 176.759 177.584 0.034 0.000 1.066 48 A CA -0.330 51.717 52.037 0.015 0.000 0.676 48 A CB 1.150 20.155 19.000 0.008 0.000 1.277 48 A HN -0.113 nan 8.150 nan 0.000 0.413 49 T N 1.690 116.266 114.554 0.037 0.000 2.738 49 T HA 0.503 4.853 4.350 0.000 0.000 0.298 49 T C -0.244 174.510 174.700 0.089 0.000 0.962 49 T CA 0.409 62.545 62.100 0.062 0.000 0.972 49 T CB -0.622 68.270 68.868 0.040 0.000 0.928 49 T HN 0.369 nan 8.240 nan 0.000 0.474 50 I N 4.319 124.971 120.570 0.136 0.000 2.385 50 I HA 0.374 4.544 4.170 0.000 0.000 0.294 50 I C 0.319 176.492 176.117 0.094 0.000 0.988 50 I CA -0.671 60.691 61.300 0.104 0.000 1.265 50 I CB 0.953 39.003 38.000 0.084 0.000 1.388 50 I HN 0.152 nan 8.210 nan 0.000 0.480 51 K N 4.057 124.484 120.400 0.045 0.000 2.259 51 K HA 0.688 5.008 4.320 0.000 0.000 0.252 51 K C -0.278 176.318 176.600 -0.007 0.000 0.936 51 K CA -0.596 55.700 56.287 0.015 0.000 0.810 51 K CB 2.086 34.600 32.500 0.024 0.000 1.143 51 K HN 0.773 nan 8.250 nan 0.000 0.427 52 G N 0.549 109.329 108.800 -0.033 0.000 2.481 52 G HA2 0.586 4.547 3.960 0.000 0.000 0.315 52 G HA3 0.586 4.547 3.960 0.000 0.000 0.315 52 G C -1.304 173.584 174.900 -0.021 0.000 1.231 52 G CA -0.297 44.786 45.100 -0.028 0.000 0.968 52 G HN 0.485 nan 8.290 nan 0.000 0.482 53 E N -0.113 120.082 120.200 -0.008 0.000 2.343 53 E HA 0.227 4.577 4.350 0.000 0.000 0.286 53 E C -1.440 175.163 176.600 0.004 0.000 0.915 53 E CA -0.638 55.761 56.400 -0.002 0.000 0.784 53 E CB 2.104 31.808 29.700 0.006 0.000 1.251 53 E HN 0.318 nan 8.360 nan 0.000 0.407 54 Q N 4.280 124.081 119.800 0.002 0.000 2.406 54 Q HA 0.251 4.591 4.340 0.000 0.000 0.242 54 Q C 0.145 176.152 176.000 0.011 0.000 1.036 54 Q CA 0.120 55.926 55.803 0.004 0.000 0.904 54 Q CB 0.786 29.522 28.738 -0.003 0.000 1.244 54 Q HN 0.743 nan 8.270 nan 0.000 0.478 55 I N 1.854 122.436 120.570 0.021 0.000 2.500 55 I HA 0.021 4.191 4.170 0.000 0.000 0.252 55 I C -0.050 176.081 176.117 0.022 0.000 1.142 55 I CA 0.781 62.099 61.300 0.030 0.000 1.451 55 I CB 0.319 38.349 38.000 0.050 0.000 1.093 55 I HN 0.690 nan 8.210 nan 0.000 0.430 56 S N -2.333 113.375 115.700 0.013 0.000 2.611 56 S HA 0.507 4.977 4.470 0.000 0.000 0.268 56 S C -0.510 174.083 174.600 -0.011 0.000 1.156 56 S CA -0.729 57.470 58.200 -0.001 0.000 0.817 56 S CB 1.380 64.579 63.200 -0.002 0.000 1.122 56 S HN -0.121 nan 8.310 nan 0.000 0.466 57 S N 1.277 116.966 115.700 -0.019 0.000 2.259 57 S HA 0.616 5.086 4.470 0.000 0.000 0.181 57 S C -0.350 174.231 174.600 -0.032 0.000 1.589 57 S CA -0.665 57.521 58.200 -0.023 0.000 1.234 57 S CB -0.766 62.424 63.200 -0.017 0.000 1.119 57 S HN 0.787 nan 8.310 nan 0.000 0.458 58 I N -1.539 119.005 120.570 -0.045 0.000 3.279 58 I HA 0.921 5.091 4.170 0.000 0.000 0.315 58 I C 0.090 176.169 176.117 -0.063 0.000 1.225 58 I CA -1.411 59.858 61.300 -0.052 0.000 0.947 58 I CB 1.299 39.263 38.000 -0.060 0.000 1.293 58 I HN 0.396 nan 8.210 nan 0.000 0.468 59 G N 0.612 109.380 108.800 -0.053 0.000 2.476 59 G HA2 0.359 4.319 3.960 0.000 0.000 0.269 59 G HA3 0.359 4.319 3.960 0.000 0.000 0.269 59 G C 0.806 175.666 174.900 -0.068 0.000 1.195 59 G CA 0.019 45.090 45.100 -0.048 0.000 0.843 59 G HN 0.928 nan 8.290 nan 0.000 0.545 60 S N 0.276 115.935 115.700 -0.069 0.000 2.469 60 S HA -0.175 4.295 4.470 0.000 0.000 0.238 60 S C 1.809 176.418 174.600 0.015 0.000 0.998 60 S CA 1.458 59.621 58.200 -0.063 0.000 0.957 60 S CB -0.168 63.047 63.200 0.025 0.000 0.764 60 S HN 0.628 nan 8.310 nan 0.000 0.514 61 Q N 1.540 121.342 119.800 0.004 0.000 2.378 61 Q HA 0.126 4.466 4.340 0.000 0.000 0.205 61 Q C 1.361 177.343 176.000 -0.030 0.000 0.954 61 Q CA 1.061 56.865 55.803 0.002 0.000 0.901 61 Q CB -0.623 28.114 28.738 -0.001 0.000 0.981 61 Q HN 0.755 nan 8.270 nan 0.000 0.483 62 E N -0.165 120.007 120.200 -0.047 0.000 2.479 62 E HA 0.091 4.441 4.350 0.000 0.000 0.193 62 E C -0.042 176.494 176.600 -0.107 0.000 1.049 62 E CA -0.338 56.019 56.400 -0.071 0.000 0.870 62 E CB 0.150 29.812 29.700 -0.063 0.000 0.944 62 E HN 0.254 nan 8.360 nan 0.000 0.492 63 M N 2.060 121.599 119.600 -0.101 0.000 2.246 63 M HA -0.010 4.470 4.480 0.000 0.000 0.327 63 M C 0.587 176.679 176.300 -0.347 0.000 1.090 63 M CA 1.064 56.265 55.300 -0.166 0.000 1.087 63 M CB 0.118 32.702 32.600 -0.027 0.000 1.587 63 M HN 0.102 nan 8.290 nan 0.000 0.444 64 T N -0.842 113.413 114.554 -0.498 0.000 2.865 64 T HA 0.632 4.982 4.350 0.000 0.000 0.294 64 T C 0.985 175.163 174.700 -0.870 0.000 1.119 64 T CA -0.426 61.324 62.100 -0.585 0.000 1.007 64 T CB 1.412 70.086 68.868 -0.322 0.000 1.225 64 T HN 0.644 nan 8.240 nan 0.000 0.515 65 G N 0.234 108.603 108.800 -0.719 0.000 2.422 65 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 65 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 65 G C 1.262 176.006 174.900 -0.260 0.000 1.146 65 G CA 0.469 45.239 45.100 -0.550 0.000 0.769 65 G HN 0.764 nan 8.290 nan 0.000 0.547 66 K N -0.030 120.253 120.400 -0.195 0.000 2.211 66 K HA 0.029 4.349 4.320 0.000 0.000 0.203 66 K C 2.504 179.082 176.600 -0.037 0.000 1.050 66 K CA 0.711 56.950 56.287 -0.080 0.000 0.945 66 K CB -0.086 32.376 32.500 -0.064 0.000 0.732 66 K HN 0.265 nan 8.250 nan 0.000 0.451 67 V N -0.016 119.848 119.914 -0.084 0.000 2.453 67 V HA -0.185 3.935 4.120 0.000 0.000 0.247 67 V C 1.922 178.109 176.094 0.155 0.000 1.048 67 V CA 1.248 63.553 62.300 0.009 0.000 1.049 67 V CB -0.488 31.319 31.823 -0.027 0.000 0.672 67 V HN 0.369 nan 8.190 nan 0.000 0.457 68 W N 0.194 121.412 121.300 -0.136 0.000 2.355 68 W HA -0.081 4.579 4.660 0.000 0.000 0.309 68 W C 2.312 178.811 176.519 -0.034 0.000 1.206 68 W CA 0.808 58.011 57.345 -0.236 0.000 1.284 68 W CB -1.285 27.697 29.460 -0.796 0.000 1.145 68 W HN 0.196 nan 8.180 nan 0.000 0.502 69 L N 0.181 121.535 121.223 0.218 0.000 2.012 69 L HA -0.258 4.082 4.340 0.000 0.000 0.210 69 L C 2.584 179.578 176.870 0.206 0.000 1.073 69 L CA 1.920 56.922 54.840 0.269 0.000 0.748 69 L CB -0.988 41.176 42.059 0.176 0.000 0.891 69 L HN -0.047 nan 8.230 nan 0.000 0.431 70 K N 0.490 120.975 120.400 0.143 0.000 2.032 70 K HA -0.224 4.096 4.320 0.000 0.000 0.209 70 K C 2.217 178.890 176.600 0.121 0.000 1.048 70 K CA 1.379 57.731 56.287 0.108 0.000 0.927 70 K CB -0.136 32.409 32.500 0.076 0.000 0.712 70 K HN 0.224 nan 8.250 nan 0.000 0.441 71 L N 0.654 121.969 121.223 0.154 0.000 1.970 71 L HA -0.235 4.105 4.340 0.000 0.000 0.212 71 L C 2.556 179.510 176.870 0.140 0.000 1.071 71 L CA 1.855 56.785 54.840 0.150 0.000 0.751 71 L CB -0.729 41.449 42.059 0.197 0.000 0.889 71 L HN 0.408 nan 8.230 nan 0.000 0.432 72 A N -0.047 122.889 122.820 0.192 0.000 1.873 72 A HA -0.290 4.030 4.320 0.000 0.000 0.218 72 A C 2.194 179.832 177.584 0.091 0.000 1.193 72 A CA 2.230 54.351 52.037 0.141 0.000 0.629 72 A CB -0.577 18.543 19.000 0.200 0.000 0.826 72 A HN 0.459 nan 8.150 nan 0.000 0.447 73 K N -1.203 119.261 120.400 0.107 0.000 2.113 73 K HA -0.217 4.104 4.320 0.000 0.000 0.208 73 K C 2.308 178.941 176.600 0.055 0.000 1.047 73 K CA 1.703 58.033 56.287 0.073 0.000 0.928 73 K CB -0.155 32.392 32.500 0.077 0.000 0.716 73 K HN 0.335 nan 8.250 nan 0.000 0.446 74 R N 1.069 121.606 120.500 0.061 0.000 2.090 74 R HA -0.032 4.309 4.340 0.000 0.000 0.228 74 R C 1.894 178.217 176.300 0.039 0.000 1.110 74 R CA 0.947 57.075 56.100 0.047 0.000 0.973 74 R CB -0.484 29.847 30.300 0.052 0.000 0.869 74 R HN -0.047 nan 8.270 nan 0.000 0.440 75 V N 1.474 121.413 119.914 0.042 0.000 2.515 75 V HA -0.196 3.924 4.120 0.000 0.000 0.250 75 V C 1.602 177.706 176.094 0.017 0.000 1.058 75 V CA 1.865 64.181 62.300 0.028 0.000 1.064 75 V CB -0.570 31.269 31.823 0.026 0.000 0.675 75 V HN 0.380 nan 8.190 nan 0.000 0.461 76 N N 0.017 118.727 118.700 0.017 0.000 2.244 76 N HA -0.134 4.606 4.740 0.000 0.000 0.183 76 N C 1.835 177.352 175.510 0.011 0.000 1.016 76 N CA 1.181 54.237 53.050 0.009 0.000 0.866 76 N CB -0.091 38.400 38.487 0.008 0.000 0.980 76 N HN 0.602 nan 8.380 nan 0.000 0.430 77 E N 0.496 120.706 120.200 0.017 0.000 2.072 77 E HA -0.015 4.335 4.350 0.000 0.000 0.190 77 E C 2.042 178.650 176.600 0.013 0.000 0.982 77 E CA 0.467 56.876 56.400 0.015 0.000 0.803 77 E CB -0.029 29.683 29.700 0.019 0.000 0.755 77 E HN 0.241 nan 8.360 nan 0.000 0.453 78 L N 0.391 121.622 121.223 0.015 0.000 2.017 78 L HA -0.209 4.131 4.340 0.000 0.000 0.208 78 L C 2.180 179.055 176.870 0.009 0.000 1.073 78 L CA 0.641 55.489 54.840 0.013 0.000 0.745 78 L CB -0.254 41.814 42.059 0.015 0.000 0.894 78 L HN 0.183 nan 8.230 nan 0.000 0.432 79 L N -0.373 120.853 121.223 0.006 0.000 2.376 79 L HA -0.047 4.293 4.340 0.000 0.000 0.219 79 L C 2.521 179.391 176.870 0.000 0.000 1.133 79 L CA 1.452 56.292 54.840 0.002 0.000 0.816 79 L CB -1.177 40.880 42.059 -0.002 0.000 0.933 79 L HN 0.137 nan 8.230 nan 0.000 0.449 80 A N -1.529 121.293 122.820 0.002 0.000 2.016 80 A HA -0.069 4.251 4.320 0.000 0.000 0.217 80 A C 1.194 178.779 177.584 0.002 0.000 1.162 80 A CA 0.153 52.191 52.037 0.001 0.000 0.662 80 A CB -0.331 18.671 19.000 0.002 0.000 0.812 80 A HN 0.429 nan 8.150 nan 0.000 0.450 81 Q N 0.233 120.035 119.800 0.004 0.000 2.311 81 Q HA 0.131 4.472 4.340 0.000 0.000 0.272 81 Q C 0.966 176.968 176.000 0.003 0.000 1.012 81 Q CA 0.224 56.030 55.803 0.005 0.000 0.891 81 Q CB 0.828 29.571 28.738 0.008 0.000 1.201 81 Q HN 0.653 nan 8.270 nan 0.000 0.391 82 K N 2.807 123.209 120.400 0.003 0.000 2.148 82 K HA -0.175 4.146 4.320 0.000 0.000 0.204 82 K C 1.041 177.642 176.600 0.003 0.000 1.050 82 K CA 1.421 57.709 56.287 0.002 0.000 0.942 82 K CB 0.172 32.672 32.500 0.001 0.000 0.724 82 K HN 0.569 nan 8.250 nan 0.000 0.446 83 E N 1.202 121.405 120.200 0.006 0.000 2.274 83 E HA -0.059 4.291 4.350 0.000 0.000 0.194 83 E C 0.016 176.621 176.600 0.009 0.000 0.996 83 E CA 0.692 57.097 56.400 0.008 0.000 0.840 83 E CB -0.596 29.111 29.700 0.011 0.000 0.772 83 E HN 0.141 nan 8.360 nan 0.000 0.491 84 T N 3.130 117.688 114.554 0.008 0.000 2.729 84 T HA 0.135 4.485 4.350 0.000 0.000 0.296 84 T C 0.794 175.496 174.700 0.004 0.000 0.928 84 T CA -0.410 61.695 62.100 0.008 0.000 1.045 84 T CB 1.301 70.174 68.868 0.008 0.000 0.902 84 T HN 0.085 nan 8.240 nan 0.000 0.500 85 E N 1.734 121.936 120.200 0.003 0.000 2.166 85 E HA 0.298 4.649 4.350 0.000 0.000 0.192 85 E C 0.851 177.450 176.600 -0.003 0.000 0.967 85 E CA 0.211 56.611 56.400 -0.001 0.000 0.840 85 E CB 0.337 30.036 29.700 -0.001 0.000 0.795 85 E HN 0.681 nan 8.360 nan 0.000 0.470 86 A N 0.259 123.078 122.820 -0.001 0.000 2.568 86 A HA 0.613 4.933 4.320 0.000 0.000 0.291 86 A C -1.439 176.145 177.584 -0.000 0.000 1.159 86 A CA -0.563 51.472 52.037 -0.003 0.000 0.679 86 A CB 1.918 20.915 19.000 -0.006 0.000 1.285 86 A HN -0.051 nan 8.150 nan 0.000 0.428 87 V N 0.952 120.865 119.914 -0.001 0.000 2.569 87 V HA 0.434 4.554 4.120 0.000 0.000 0.301 87 V C -1.039 175.055 176.094 0.001 0.000 1.044 87 V CA -0.098 62.204 62.300 0.004 0.000 0.874 87 V CB 1.471 33.297 31.823 0.006 0.000 1.002 87 V HN 0.673 nan 8.190 nan 0.000 0.424 88 I N 5.980 126.553 120.570 0.005 0.000 2.377 88 I HA 0.528 4.698 4.170 0.000 0.000 0.293 88 I C -0.604 175.523 176.117 0.018 0.000 0.987 88 I CA -0.459 60.843 61.300 0.004 0.000 1.185 88 I CB 1.791 39.790 38.000 -0.001 0.000 1.341 88 I HN 0.412 nan 8.210 nan 0.000 0.455 89 I N 5.302 125.886 120.570 0.023 0.000 2.382 89 I HA 0.212 4.383 4.170 0.000 0.000 0.285 89 I C 0.146 176.306 176.117 0.071 0.000 1.007 89 I CA -0.547 60.785 61.300 0.054 0.000 1.142 89 I CB 1.750 39.793 38.000 0.071 0.000 1.289 89 I HN 0.552 nan 8.210 nan 0.000 0.453 90 T N 2.287 116.886 114.554 0.074 0.000 2.794 90 T HA 0.349 4.699 4.350 0.000 0.000 0.296 90 T C -0.397 174.389 174.700 0.142 0.000 0.949 90 T CA -0.370 61.779 62.100 0.080 0.000 1.101 90 T CB 1.009 69.907 68.868 0.049 0.000 0.905 90 T HN 0.524 nan 8.240 nan 0.000 0.516 91 H N 1.010 120.096 119.070 0.027 0.000 3.012 91 H HA 0.495 5.051 4.556 0.000 0.000 0.367 91 H C 0.156 175.519 175.328 0.059 0.000 1.211 91 H CA -0.501 55.577 56.048 0.049 0.000 1.139 91 H CB 1.944 31.739 29.762 0.054 0.000 1.838 91 H HN 0.969 nan 8.280 nan 0.000 0.550 92 G N 0.475 109.317 108.800 0.070 0.000 2.527 92 G HA2 0.160 4.120 3.960 0.000 0.000 0.248 92 G HA3 0.160 4.120 3.960 0.000 0.000 0.248 92 G C 1.153 176.261 174.900 0.348 0.000 1.231 92 G CA 0.269 45.455 45.100 0.144 0.000 0.838 92 G HN 0.688 nan 8.290 nan 0.000 0.570 93 T N -0.718 114.003 114.554 0.279 0.000 2.821 93 T HA -0.135 4.215 4.350 0.000 0.000 0.267 93 T C 1.595 176.491 174.700 0.327 0.000 1.046 93 T CA 1.638 63.970 62.100 0.386 0.000 1.139 93 T CB -0.260 68.850 68.868 0.402 0.000 0.871 93 T HN 0.365 nan 8.240 nan 0.000 0.454 94 D N 2.404 122.922 120.400 0.198 0.000 2.157 94 D HA -0.118 4.522 4.640 0.000 0.000 0.191 94 D C 1.994 178.395 176.300 0.170 0.000 1.004 94 D CA 2.317 56.395 54.000 0.130 0.000 0.854 94 D CB -0.600 40.255 40.800 0.092 0.000 0.936 94 D HN 0.751 nan 8.370 nan 0.000 0.446 95 T N -3.181 111.540 114.554 0.278 0.000 3.252 95 T HA 0.262 4.612 4.350 0.000 0.000 0.286 95 T C 1.366 176.265 174.700 0.332 0.000 1.013 95 T CA -0.273 62.015 62.100 0.313 0.000 0.914 95 T CB -0.077 68.996 68.868 0.343 0.000 1.131 95 T HN -0.004 nan 8.240 nan 0.000 0.529 96 M N 2.158 121.912 119.600 0.256 0.000 2.149 96 M HA -0.169 4.311 4.480 0.000 0.000 0.261 96 M C 2.410 178.662 176.300 -0.080 0.000 1.064 96 M CA 2.332 57.528 55.300 -0.174 0.000 1.102 96 M CB -0.161 32.452 32.600 0.021 0.000 1.369 96 M HN 0.568 nan 8.290 nan 0.000 0.408 97 E N -0.407 119.876 120.200 0.138 0.000 2.153 97 E HA -0.251 4.099 4.350 0.000 0.000 0.194 97 E C 1.427 178.073 176.600 0.078 0.000 0.988 97 E CA 1.650 58.127 56.400 0.128 0.000 0.811 97 E CB -0.375 29.425 29.700 0.166 0.000 0.746 97 E HN 0.665 nan 8.360 nan 0.000 0.466 98 E N 0.426 120.676 120.200 0.084 0.000 2.112 98 E HA -0.050 4.300 4.350 0.000 0.000 0.190 98 E C 2.013 178.469 176.600 -0.240 0.000 0.979 98 E CA 1.553 57.980 56.400 0.044 0.000 0.814 98 E CB 0.116 29.987 29.700 0.285 0.000 0.762 98 E HN 0.233 nan 8.360 nan 0.000 0.460 99 T N 0.779 115.204 114.554 -0.215 0.000 2.701 99 T HA -0.163 4.187 4.350 0.000 0.000 0.263 99 T C 2.014 176.568 174.700 -0.245 0.000 1.040 99 T CA 1.263 63.127 62.100 -0.394 0.000 1.147 99 T CB -0.341 68.439 68.868 -0.147 0.000 0.865 99 T HN 0.244 nan 8.240 nan 0.000 0.426 100 A N 1.164 123.885 122.820 -0.165 0.000 1.883 100 A HA -0.097 4.223 4.320 0.000 0.000 0.217 100 A C 2.045 179.598 177.584 -0.051 0.000 1.186 100 A CA 1.652 53.630 52.037 -0.097 0.000 0.624 100 A CB -1.141 17.819 19.000 -0.067 0.000 0.822 100 A HN 0.487 nan 8.150 nan 0.000 0.444 101 F N -0.848 119.024 119.950 -0.131 0.000 2.216 101 F HA -0.140 4.388 4.527 0.000 0.000 0.300 101 F C 1.851 177.562 175.800 -0.149 0.000 1.085 101 F CA 1.766 59.701 58.000 -0.107 0.000 1.326 101 F CB -0.293 38.663 39.000 -0.072 0.000 1.027 101 F HN 0.305 nan 8.300 nan 0.000 0.497 102 F N 0.480 120.252 119.950 -0.296 0.000 2.084 102 F HA -0.135 4.393 4.527 0.000 0.000 0.296 102 F C 1.941 177.548 175.800 -0.322 0.000 1.111 102 F CA 1.707 59.464 58.000 -0.406 0.000 1.224 102 F CB -0.675 37.874 39.000 -0.752 0.000 0.991 102 F HN -0.118 nan 8.300 nan 0.000 0.471 103 L N 0.343 121.421 121.223 -0.241 0.000 2.079 103 L HA -0.283 4.057 4.340 0.000 0.000 0.210 103 L C 2.381 179.096 176.870 -0.258 0.000 1.081 103 L CA 1.716 56.419 54.840 -0.228 0.000 0.752 103 L CB -0.988 41.016 42.059 -0.091 0.000 0.896 103 L HN 0.352 nan 8.230 nan 0.000 0.433 104 N N 0.266 118.804 118.700 -0.270 0.000 2.289 104 N HA -0.173 4.567 4.740 0.000 0.000 0.184 104 N C 1.320 176.682 175.510 -0.247 0.000 1.016 104 N CA 0.901 53.804 53.050 -0.246 0.000 0.872 104 N CB 0.231 38.551 38.487 -0.278 0.000 0.973 104 N HN 0.183 nan 8.380 nan 0.000 0.433 105 L N -0.448 120.545 121.223 -0.383 0.000 2.728 105 L HA 0.182 4.522 4.340 0.000 0.000 0.238 105 L C 1.335 178.052 176.870 -0.254 0.000 1.143 105 L CA 0.639 55.302 54.840 -0.295 0.000 0.937 105 L CB 0.608 42.394 42.059 -0.456 0.000 1.225 105 L HN -0.048 nan 8.230 nan 0.000 0.507 106 T N -2.160 112.199 114.554 -0.325 0.000 3.009 106 T HA 0.250 4.601 4.350 0.000 0.000 0.267 106 T C 0.257 174.853 174.700 -0.173 0.000 0.942 106 T CA 0.107 62.018 62.100 -0.314 0.000 0.883 106 T CB 0.577 69.024 68.868 -0.700 0.000 1.192 106 T HN -0.207 nan 8.240 nan 0.000 0.524 107 V N 3.726 123.559 119.914 -0.134 0.000 2.432 107 V HA 0.403 4.523 4.120 0.000 0.000 0.275 107 V C -0.093 175.974 176.094 -0.045 0.000 1.043 107 V CA -0.561 61.696 62.300 -0.072 0.000 0.925 107 V CB 1.336 33.124 31.823 -0.058 0.000 0.985 107 V HN 0.067 nan 8.190 nan 0.000 0.466 108 K N 3.663 124.043 120.400 -0.033 0.000 2.403 108 K HA 0.524 4.844 4.320 0.000 0.000 0.235 108 K C -0.253 176.336 176.600 -0.018 0.000 1.142 108 K CA 0.088 56.359 56.287 -0.025 0.000 1.114 108 K CB 0.846 33.332 32.500 -0.025 0.000 1.777 108 K HN 0.649 nan 8.250 nan 0.000 0.424 109 S N 0.526 116.218 115.700 -0.013 0.000 2.565 109 S HA 0.114 4.584 4.470 0.000 0.000 0.274 109 S C -0.137 174.461 174.600 -0.004 0.000 1.144 109 S CA -0.574 57.619 58.200 -0.011 0.000 0.849 109 S CB 0.979 64.173 63.200 -0.011 0.000 1.103 109 S HN 0.491 nan 8.310 nan 0.000 0.455 110 Q N 1.362 121.159 119.800 -0.006 0.000 2.282 110 Q HA 0.362 4.702 4.340 0.000 0.000 0.206 110 Q C -0.136 175.856 176.000 -0.012 0.000 0.878 110 Q CA -0.265 55.537 55.803 -0.002 0.000 0.944 110 Q CB -0.067 28.666 28.738 -0.008 0.000 1.100 110 Q HN 0.411 nan 8.270 nan 0.000 0.509 111 K N 2.621 123.013 120.400 -0.013 0.000 2.382 111 K HA 0.184 4.504 4.320 0.000 0.000 0.275 111 K C -2.408 174.181 176.600 -0.018 0.000 1.009 111 K CA -1.740 54.538 56.287 -0.015 0.000 0.970 111 K CB 0.232 32.725 32.500 -0.011 0.000 0.934 111 K HN 0.026 nan 8.250 nan 0.000 0.479 112 P HA -0.012 nan 4.420 nan 0.000 0.268 112 P C -1.048 176.241 177.300 -0.019 0.000 1.205 112 P CA -0.176 62.912 63.100 -0.020 0.000 0.771 112 P CB 0.585 32.281 31.700 -0.006 0.000 0.858 113 V N 4.537 124.434 119.914 -0.028 0.000 2.376 113 V HA 0.260 4.380 4.120 0.000 0.000 0.287 113 V C -0.070 176.006 176.094 -0.030 0.000 1.015 113 V CA -0.551 61.733 62.300 -0.027 0.000 0.834 113 V CB 1.882 33.683 31.823 -0.037 0.000 1.001 113 V HN 0.220 nan 8.190 nan 0.000 0.428 114 V N 6.509 126.409 119.914 -0.022 0.000 2.448 114 V HA 0.522 4.642 4.120 0.000 0.000 0.295 114 V C -0.433 175.643 176.094 -0.031 0.000 1.025 114 V CA -0.599 61.685 62.300 -0.027 0.000 0.859 114 V CB 1.846 33.656 31.823 -0.022 0.000 0.988 114 V HN 0.616 nan 8.190 nan 0.000 0.431 115 L N 5.473 126.665 121.223 -0.053 0.000 2.296 115 L HA 0.721 5.061 4.340 0.000 0.000 0.286 115 L C -0.238 176.584 176.870 -0.080 0.000 1.023 115 L CA 0.027 54.830 54.840 -0.062 0.000 0.812 115 L CB 1.762 43.751 42.059 -0.116 0.000 1.223 115 L HN 0.527 nan 8.230 nan 0.000 0.421 116 V N 2.835 122.724 119.914 -0.043 0.000 3.040 116 V HA 1.036 5.156 4.120 0.000 0.000 0.312 116 V C -0.302 175.783 176.094 -0.015 0.000 1.115 116 V CA 0.154 62.421 62.300 -0.054 0.000 0.998 116 V CB 2.005 33.810 31.823 -0.030 0.000 1.042 116 V HN 0.757 nan 8.190 nan 0.000 0.433 117 G N 2.379 111.164 108.800 -0.024 0.000 2.682 117 G HA2 0.897 4.857 3.960 0.000 0.000 0.303 117 G HA3 0.897 4.857 3.960 0.000 0.000 0.303 117 G C -1.340 173.583 174.900 0.039 0.000 1.341 117 G CA -0.239 44.880 45.100 0.033 0.000 0.784 117 G HN 1.630 nan 8.290 nan 0.000 0.497 118 A N -0.568 122.294 122.820 0.071 0.000 2.398 118 A HA 0.607 4.927 4.320 0.000 0.000 0.301 118 A C 0.561 178.200 177.584 0.093 0.000 1.041 118 A CA -0.522 51.557 52.037 0.070 0.000 0.711 118 A CB 1.656 20.686 19.000 0.050 0.000 1.240 118 A HN 0.484 nan 8.150 nan 0.000 0.420 119 M N 0.857 120.516 119.600 0.098 0.000 2.394 119 M HA 0.063 4.543 4.480 0.000 0.000 0.264 119 M C 0.792 177.128 176.300 0.061 0.000 1.073 119 M CA 1.362 56.718 55.300 0.094 0.000 1.111 119 M CB -0.807 31.849 32.600 0.093 0.000 1.401 119 M HN 0.676 nan 8.290 nan 0.000 0.448 120 R N 0.127 120.658 120.500 0.050 0.000 2.778 120 R HA 0.449 4.789 4.340 0.000 0.000 0.277 120 R C -2.375 173.945 176.300 0.033 0.000 0.977 120 R CA -1.856 54.266 56.100 0.037 0.000 0.950 120 R CB 0.674 30.992 30.300 0.031 0.000 1.165 120 R HN -0.059 nan 8.270 nan 0.000 0.474 121 P HA -0.008 nan 4.420 nan 0.000 0.269 121 P C 0.627 177.940 177.300 0.020 0.000 1.215 121 P CA 0.035 63.148 63.100 0.022 0.000 0.780 121 P CB 0.512 32.221 31.700 0.016 0.000 0.898 122 G N 1.142 109.953 108.800 0.019 0.000 2.448 122 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 122 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 122 G C 1.243 176.152 174.900 0.014 0.000 1.127 122 G CA 0.736 45.846 45.100 0.017 0.000 0.766 122 G HN 0.560 nan 8.290 nan 0.000 0.552 123 S N 0.001 115.708 115.700 0.012 0.000 2.461 123 S HA 0.124 4.594 4.470 0.000 0.000 0.228 123 S C 1.482 176.088 174.600 0.010 0.000 1.005 123 S CA 0.429 58.635 58.200 0.010 0.000 0.942 123 S CB -0.059 63.146 63.200 0.008 0.000 0.776 123 S HN 0.316 nan 8.310 nan 0.000 0.514 124 S N 1.185 116.893 115.700 0.012 0.000 2.580 124 S HA 0.291 4.761 4.470 0.000 0.000 0.266 124 S C -0.044 174.563 174.600 0.012 0.000 1.354 124 S CA -0.544 57.663 58.200 0.013 0.000 1.008 124 S CB 0.155 63.364 63.200 0.016 0.000 0.898 124 S HN 0.507 nan 8.310 nan 0.000 0.555 125 M N 2.963 122.570 119.600 0.012 0.000 2.250 125 M HA 0.263 4.743 4.480 0.000 0.000 0.344 125 M C 0.334 176.643 176.300 0.015 0.000 1.150 125 M CA 0.403 55.710 55.300 0.012 0.000 1.147 125 M CB 0.556 33.162 32.600 0.011 0.000 1.498 125 M HN 0.832 nan 8.290 nan 0.000 0.461 126 S N 2.060 117.769 115.700 0.015 0.000 3.614 126 S HA -0.163 4.307 4.470 0.000 0.000 0.360 126 S C -0.032 174.579 174.600 0.018 0.000 1.023 126 S CA 0.474 58.685 58.200 0.017 0.000 1.114 126 S CB -2.093 61.119 63.200 0.020 0.000 0.907 126 S HN 1.015 nan 8.310 nan 0.000 0.470 127 A N 1.417 124.247 122.820 0.016 0.000 2.524 127 A HA 0.361 4.682 4.320 0.000 0.000 0.250 127 A C 1.316 178.911 177.584 0.018 0.000 1.078 127 A CA 0.255 52.303 52.037 0.019 0.000 0.761 127 A CB 0.256 19.266 19.000 0.017 0.000 1.012 127 A HN 0.574 nan 8.150 nan 0.000 0.500 128 D N 3.071 123.486 120.400 0.025 0.000 2.289 128 D HA -0.050 4.590 4.640 0.000 0.000 0.207 128 D C 1.513 177.826 176.300 0.022 0.000 0.966 128 D CA 1.133 55.147 54.000 0.024 0.000 0.868 128 D CB -0.742 40.080 40.800 0.037 0.000 0.943 128 D HN 0.537 nan 8.370 nan 0.000 0.514 129 G N 1.868 110.684 108.800 0.027 0.000 2.469 129 G HA2 -0.212 3.749 3.960 0.000 0.000 0.219 129 G HA3 -0.212 3.749 3.960 0.000 0.000 0.219 129 G C -0.578 174.338 174.900 0.026 0.000 1.150 129 G CA 0.770 45.886 45.100 0.028 0.000 0.763 129 G HN 0.350 nan 8.290 nan 0.000 0.561 130 P HA -0.146 nan 4.420 nan 0.000 0.213 130 P C 2.035 179.357 177.300 0.037 0.000 1.170 130 P CA 1.395 64.510 63.100 0.025 0.000 0.902 130 P CB -0.126 31.578 31.700 0.007 0.000 0.789 131 M N -0.542 119.060 119.600 0.003 0.000 2.149 131 M HA -0.153 4.327 4.480 0.000 0.000 0.261 131 M C 1.383 177.703 176.300 0.034 0.000 1.064 131 M CA 1.849 57.142 55.300 -0.011 0.000 1.102 131 M CB -1.219 31.325 32.600 -0.093 0.000 1.369 131 M HN -0.188 nan 8.290 nan 0.000 0.408 132 N N -0.016 118.696 118.700 0.019 0.000 2.188 132 N HA -0.116 4.625 4.740 0.000 0.000 0.184 132 N C 1.819 177.340 175.510 0.019 0.000 1.018 132 N CA 1.180 54.237 53.050 0.012 0.000 0.858 132 N CB -0.582 37.908 38.487 0.005 0.000 0.989 132 N HN 0.410 nan 8.380 nan 0.000 0.426 133 L N -0.277 120.970 121.223 0.041 0.000 2.027 133 L HA -0.199 4.141 4.340 0.000 0.000 0.206 133 L C 2.210 179.108 176.870 0.046 0.000 1.074 133 L CA 1.453 56.317 54.840 0.041 0.000 0.745 133 L CB -0.428 41.664 42.059 0.055 0.000 0.898 133 L HN 0.141 nan 8.230 nan 0.000 0.433 134 Y N 1.288 121.570 120.300 -0.030 0.000 2.128 134 Y HA -0.309 4.242 4.550 0.001 0.000 0.284 134 Y C 2.417 178.296 175.900 -0.036 0.000 1.154 134 Y CA 2.186 60.268 58.100 -0.030 0.000 1.149 134 Y CB -0.322 38.114 38.460 -0.040 0.000 0.976 134 Y HN 0.285 nan 8.280 nan 0.000 0.505 135 N N 0.336 118.989 118.700 -0.078 0.000 2.244 135 N HA -0.127 4.613 4.740 0.000 0.000 0.183 135 N C 1.900 177.323 175.510 -0.145 0.000 1.016 135 N CA 1.287 54.255 53.050 -0.136 0.000 0.866 135 N CB -0.658 37.808 38.487 -0.036 0.000 0.980 135 N HN 0.545 nan 8.380 nan 0.000 0.430 136 A N 0.343 123.104 122.820 -0.098 0.000 1.930 136 A HA -0.041 4.279 4.320 0.000 0.000 0.217 136 A C 2.426 179.954 177.584 -0.094 0.000 1.175 136 A CA 1.020 53.011 52.037 -0.077 0.000 0.627 136 A CB -0.635 18.339 19.000 -0.044 0.000 0.815 136 A HN 0.095 nan 8.150 nan 0.000 0.443 137 V N 1.100 120.936 119.914 -0.130 0.000 2.407 137 V HA -0.248 3.872 4.120 0.000 0.000 0.248 137 V C 2.268 178.273 176.094 -0.149 0.000 1.055 137 V CA 2.004 64.228 62.300 -0.126 0.000 1.049 137 V CB -0.866 30.873 31.823 -0.138 0.000 0.662 137 V HN 0.571 nan 8.190 nan 0.000 0.455 138 N N 0.177 118.739 118.700 -0.229 0.000 2.120 138 N HA -0.124 4.616 4.740 0.000 0.000 0.188 138 N C 1.794 177.242 175.510 -0.103 0.000 1.024 138 N CA 1.473 54.410 53.050 -0.189 0.000 0.852 138 N CB -0.171 38.169 38.487 -0.245 0.000 1.003 138 N HN 0.365 nan 8.380 nan 0.000 0.424 139 V N 1.658 121.517 119.914 -0.092 0.000 2.427 139 V HA -0.133 3.988 4.120 0.000 0.000 0.248 139 V C 2.453 178.546 176.094 -0.001 0.000 1.051 139 V CA 1.630 63.906 62.300 -0.040 0.000 1.048 139 V CB -0.784 31.011 31.823 -0.047 0.000 0.666 139 V HN 0.260 nan 8.190 nan 0.000 0.456 140 A N 0.784 123.589 122.820 -0.025 0.000 1.969 140 A HA -0.109 4.211 4.320 0.000 0.000 0.218 140 A C 2.033 179.611 177.584 -0.011 0.000 1.169 140 A CA 1.862 53.891 52.037 -0.013 0.000 0.635 140 A CB -0.537 18.450 19.000 -0.022 0.000 0.810 140 A HN 0.732 nan 8.150 nan 0.000 0.445 141 I N -3.499 117.057 120.570 -0.023 0.000 3.793 141 I HA 0.167 4.337 4.170 0.000 0.000 0.315 141 I C 0.414 176.526 176.117 -0.008 0.000 1.275 141 I CA -0.282 61.007 61.300 -0.018 0.000 1.214 141 I CB -0.198 37.785 38.000 -0.028 0.000 1.018 141 I HN 0.115 nan 8.210 nan 0.000 0.439 142 N N 2.869 121.573 118.700 0.006 0.000 2.529 142 N HA 0.027 4.767 4.740 0.000 0.000 0.278 142 N C 0.758 176.289 175.510 0.034 0.000 1.146 142 N CA 0.017 53.082 53.050 0.025 0.000 0.980 142 N CB 1.567 40.083 38.487 0.048 0.000 1.124 142 N HN 0.230 nan 8.380 nan 0.000 0.458 143 K N 2.721 123.134 120.400 0.023 0.000 2.009 143 K HA -0.147 4.173 4.320 0.000 0.000 0.210 143 K C 1.569 178.167 176.600 -0.005 0.000 1.049 143 K CA 1.618 57.908 56.287 0.006 0.000 0.929 143 K CB -0.216 32.285 32.500 0.002 0.000 0.714 143 K HN 0.647 nan 8.250 nan 0.000 0.440 144 A N 0.362 123.195 122.820 0.022 0.000 2.125 144 A HA -0.091 4.229 4.320 0.000 0.000 0.219 144 A C 1.960 179.412 177.584 -0.221 0.000 1.156 144 A CA 1.714 53.722 52.037 -0.048 0.000 0.671 144 A CB -0.334 18.713 19.000 0.079 0.000 0.794 144 A HN 0.344 nan 8.150 nan 0.000 0.459 145 S N -0.222 115.459 115.700 -0.033 0.000 2.453 145 S HA -0.028 4.443 4.470 0.000 0.000 0.231 145 S C 0.995 175.524 174.600 -0.118 0.000 1.005 145 S CA 0.688 58.849 58.200 -0.064 0.000 0.949 145 S CB -0.322 62.940 63.200 0.103 0.000 0.774 145 S HN 0.633 nan 8.310 nan 0.000 0.510 146 T N 3.326 117.828 114.554 -0.087 0.000 2.932 146 T HA 0.054 4.404 4.350 0.000 0.000 0.312 146 T C 0.910 175.558 174.700 -0.087 0.000 1.071 146 T CA 0.005 62.065 62.100 -0.068 0.000 1.128 146 T CB 0.111 68.951 68.868 -0.047 0.000 0.984 146 T HN 0.360 nan 8.240 nan 0.000 0.549 147 N N 0.374 119.047 118.700 -0.044 0.000 2.732 147 N HA -0.194 4.546 4.740 0.000 0.000 0.250 147 N C 0.800 176.329 175.510 0.032 0.000 1.097 147 N CA 0.635 53.689 53.050 0.006 0.000 0.812 147 N CB -0.252 38.230 38.487 -0.008 0.000 1.148 147 N HN 0.479 nan 8.380 nan 0.000 0.572 148 K N 0.637 120.977 120.400 -0.100 0.000 2.400 148 K HA 0.137 4.457 4.320 0.000 0.000 0.194 148 K C 1.343 177.725 176.600 -0.363 0.000 1.033 148 K CA 1.072 57.244 56.287 -0.192 0.000 1.021 148 K CB -0.043 32.275 32.500 -0.303 0.000 0.808 148 K HN 0.573 nan 8.250 nan 0.000 0.505 149 G N 0.541 109.129 108.800 -0.354 0.000 2.660 149 G HA2 -0.241 3.719 3.960 0.000 0.000 0.247 149 G HA3 -0.241 3.719 3.960 0.000 0.000 0.247 149 G C -0.587 174.153 174.900 -0.267 0.000 1.328 149 G CA -0.520 44.246 45.100 -0.558 0.000 0.884 149 G HN -0.064 nan 8.290 nan 0.000 0.531 150 V N 0.474 120.257 119.914 -0.218 0.000 2.637 150 V HA 0.476 4.597 4.120 0.000 0.000 0.296 150 V C 1.253 177.288 176.094 -0.097 0.000 1.046 150 V CA 0.471 62.696 62.300 -0.126 0.000 1.066 150 V CB 0.665 32.420 31.823 -0.114 0.000 0.968 150 V HN 1.790 nan 8.190 nan 0.000 0.483 151 V N 3.466 123.347 119.914 -0.055 0.000 3.040 151 V HA 0.714 4.834 4.120 0.000 0.000 0.312 151 V C -0.678 175.400 176.094 -0.028 0.000 1.115 151 V CA -0.940 61.350 62.300 -0.017 0.000 0.998 151 V CB 2.183 34.022 31.823 0.027 0.000 1.042 151 V HN 0.617 nan 8.190 nan 0.000 0.433 152 I N 2.119 122.682 120.570 -0.012 0.000 2.441 152 I HA 0.607 4.777 4.170 0.000 0.000 0.295 152 I C -0.811 175.279 176.117 -0.045 0.000 0.994 152 I CA -0.977 60.274 61.300 -0.082 0.000 1.144 152 I CB 2.150 40.044 38.000 -0.176 0.000 1.314 152 I HN 0.446 nan 8.210 nan 0.000 0.445 153 V N 7.283 127.145 119.914 -0.087 0.000 2.350 153 V HA 0.557 4.678 4.120 0.000 0.000 0.285 153 V C -0.122 175.927 176.094 -0.075 0.000 1.014 153 V CA -0.344 61.925 62.300 -0.053 0.000 0.831 153 V CB 1.316 33.108 31.823 -0.051 0.000 1.000 153 V HN 0.586 nan 8.190 nan 0.000 0.433 154 M N 3.460 123.046 119.600 -0.023 0.000 2.413 154 M HA 0.437 4.917 4.480 0.000 0.000 0.287 154 M C -0.012 176.327 176.300 0.065 0.000 1.186 154 M CA -0.725 54.564 55.300 -0.018 0.000 0.927 154 M CB 1.477 34.010 32.600 -0.113 0.000 1.715 154 M HN 0.692 nan 8.290 nan 0.000 0.478 155 N N 2.560 121.296 118.700 0.060 0.000 2.688 155 N HA -0.186 4.555 4.740 0.000 0.000 0.258 155 N C -0.706 174.848 175.510 0.073 0.000 1.016 155 N CA 1.440 54.534 53.050 0.074 0.000 0.747 155 N CB -0.862 37.690 38.487 0.107 0.000 0.895 155 N HN 0.758 nan 8.380 nan 0.000 0.543 156 D N -1.461 118.969 120.400 0.050 0.000 2.882 156 D HA -0.227 4.414 4.640 0.000 0.000 0.229 156 D C -0.473 175.850 176.300 0.037 0.000 1.167 156 D CA 1.694 55.730 54.000 0.060 0.000 0.759 156 D CB -1.090 39.781 40.800 0.118 0.000 1.088 156 D HN 0.841 nan 8.370 nan 0.000 0.425 157 E N -0.705 119.512 120.200 0.028 0.000 2.343 157 E HA 0.679 5.029 4.350 0.000 0.000 0.270 157 E C -0.014 176.535 176.600 -0.086 0.000 0.895 157 E CA -0.859 55.522 56.400 -0.033 0.000 0.767 157 E CB 2.061 31.782 29.700 0.034 0.000 1.248 157 E HN 0.013 nan 8.360 nan 0.000 0.440 158 I N 2.182 122.626 120.570 -0.210 0.000 2.389 158 I HA 0.319 4.489 4.170 0.000 0.000 0.288 158 I C -0.500 175.459 176.117 -0.263 0.000 0.999 158 I CA -0.666 60.540 61.300 -0.157 0.000 1.129 158 I CB 0.964 38.864 38.000 -0.168 0.000 1.288 158 I HN 0.306 nan 8.210 nan 0.000 0.444 159 H N 4.288 123.373 119.070 0.025 0.000 2.572 159 H HA 0.551 5.108 4.556 0.000 0.000 0.359 159 H C -0.337 175.015 175.328 0.041 0.000 1.134 159 H CA -0.746 55.331 56.048 0.048 0.000 1.187 159 H CB 2.304 32.096 29.762 0.050 0.000 1.597 159 H HN 0.696 nan 8.280 nan 0.000 0.524 160 A N 1.566 124.476 122.820 0.150 0.000 2.425 160 A HA 0.400 4.720 4.320 0.000 0.000 0.249 160 A C 1.349 178.995 177.584 0.104 0.000 1.084 160 A CA 0.283 52.371 52.037 0.084 0.000 0.781 160 A CB 0.230 19.274 19.000 0.073 0.000 1.019 160 A HN 0.916 nan 8.150 nan 0.000 0.490 161 A N 1.864 124.712 122.820 0.046 0.000 1.940 161 A HA -0.178 4.142 4.320 0.000 0.000 0.219 161 A C 2.150 179.859 177.584 0.208 0.000 1.176 161 A CA 1.813 53.897 52.037 0.080 0.000 0.631 161 A CB -0.426 18.568 19.000 -0.010 0.000 0.814 161 A HN 0.900 nan 8.150 nan 0.000 0.446 162 R N -0.680 119.944 120.500 0.206 0.000 2.189 162 R HA -0.105 4.235 4.340 0.000 0.000 0.223 162 R C 1.014 177.472 176.300 0.265 0.000 1.092 162 R CA 1.462 57.784 56.100 0.370 0.000 0.989 162 R CB -0.006 30.459 30.300 0.275 0.000 0.876 162 R HN 0.494 nan 8.270 nan 0.000 0.457 163 E N -0.253 120.061 120.200 0.190 0.000 2.389 163 E HA 0.141 4.492 4.350 0.000 0.000 0.199 163 E C 0.166 176.848 176.600 0.137 0.000 0.978 163 E CA 0.276 56.768 56.400 0.155 0.000 0.912 163 E CB 0.476 30.270 29.700 0.157 0.000 0.907 163 E HN 0.266 nan 8.360 nan 0.000 0.494 164 A N 1.320 124.232 122.820 0.152 0.000 2.462 164 A HA 0.351 4.672 4.320 0.000 0.000 0.243 164 A C 0.286 177.937 177.584 0.112 0.000 1.076 164 A CA 0.472 52.586 52.037 0.129 0.000 0.773 164 A CB 0.505 19.598 19.000 0.155 0.000 1.010 164 A HN 0.008 nan 8.150 nan 0.000 0.493 165 T N 0.945 115.550 114.554 0.084 0.000 3.012 165 T HA 0.352 4.702 4.350 0.000 0.000 0.330 165 T C -0.947 173.621 174.700 -0.220 0.000 1.321 165 T CA -0.714 61.381 62.100 -0.008 0.000 1.067 165 T CB 0.852 69.697 68.868 -0.038 0.000 1.235 165 T HN 0.765 nan 8.240 nan 0.000 0.479 166 K N 4.587 124.718 120.400 -0.448 0.000 2.316 166 K HA 0.398 4.719 4.320 0.000 0.000 0.289 166 K C 0.392 176.771 176.600 -0.369 0.000 1.070 166 K CA -0.341 55.449 56.287 -0.828 0.000 0.928 166 K CB 0.310 32.336 32.500 -0.791 0.000 1.039 166 K HN 0.564 nan 8.250 nan 0.000 0.480 167 L N 3.457 124.498 121.223 -0.304 0.000 2.766 167 L HA 0.186 4.526 4.340 0.000 0.000 0.242 167 L C 0.081 176.879 176.870 -0.120 0.000 1.136 167 L CA -0.115 54.629 54.840 -0.159 0.000 0.933 167 L CB 0.294 42.286 42.059 -0.111 0.000 1.241 167 L HN 0.684 nan 8.230 nan 0.000 0.522 168 N N -1.021 117.593 118.700 -0.144 0.000 2.264 168 N HA 0.079 4.819 4.740 0.000 0.000 0.288 168 N C 0.739 176.191 175.510 -0.097 0.000 1.094 168 N CA 0.285 53.280 53.050 -0.092 0.000 0.817 168 N CB 2.045 40.492 38.487 -0.066 0.000 1.604 168 N HN -0.090 nan 8.380 nan 0.000 0.473 169 T N -1.379 113.137 114.554 -0.064 0.000 2.904 169 T HA -0.090 4.260 4.350 0.000 0.000 0.267 169 T C 1.437 176.117 174.700 -0.034 0.000 1.059 169 T CA 2.092 64.162 62.100 -0.051 0.000 1.137 169 T CB -0.286 68.561 68.868 -0.036 0.000 0.879 169 T HN 0.674 nan 8.240 nan 0.000 0.467 170 T N -1.810 112.729 114.554 -0.025 0.000 2.966 170 T HA 0.597 4.947 4.350 0.000 0.000 0.254 170 T C 0.910 175.613 174.700 0.005 0.000 0.961 170 T CA 0.129 62.225 62.100 -0.006 0.000 0.915 170 T CB -0.327 68.539 68.868 -0.004 0.000 1.186 170 T HN 0.537 nan 8.240 nan 0.000 0.505 171 A N 2.677 125.497 122.820 -0.000 0.000 2.511 171 A HA 0.505 4.825 4.320 0.000 0.000 0.242 171 A C 1.805 179.411 177.584 0.037 0.000 1.069 171 A CA 0.096 52.142 52.037 0.015 0.000 0.763 171 A CB 0.131 19.136 19.000 0.009 0.000 1.001 171 A HN 0.985 nan 8.150 nan 0.000 0.498 172 V N 0.467 120.410 119.914 0.049 0.000 2.867 172 V HA -0.148 3.973 4.120 0.000 0.000 0.260 172 V C 1.038 177.190 176.094 0.097 0.000 1.099 172 V CA 1.865 64.208 62.300 0.071 0.000 1.122 172 V CB -1.035 30.823 31.823 0.059 0.000 0.708 172 V HN 0.916 nan 8.190 nan 0.000 0.490 173 N N 0.470 119.218 118.700 0.079 0.000 2.453 173 N HA 0.370 5.111 4.740 0.000 0.000 0.270 173 N C 1.170 176.722 175.510 0.071 0.000 1.195 173 N CA 0.532 53.638 53.050 0.093 0.000 0.902 173 N CB 1.028 39.558 38.487 0.072 0.000 1.186 173 N HN 0.481 nan 8.380 nan 0.000 0.510 174 A N 0.551 123.405 122.820 0.057 0.000 1.933 174 A HA 0.011 4.331 4.320 0.000 0.000 0.218 174 A C 0.484 177.964 177.584 -0.173 0.000 1.175 174 A CA 0.582 52.573 52.037 -0.076 0.000 0.628 174 A CB -0.502 18.406 19.000 -0.153 0.000 0.814 174 A HN 0.282 nan 8.150 nan 0.000 0.444 175 F N -0.476 119.432 119.950 -0.071 0.000 2.443 175 F HA 0.511 5.038 4.527 0.000 0.000 0.353 175 F C 0.667 176.299 175.800 -0.281 0.000 1.101 175 F CA 0.551 58.444 58.000 -0.179 0.000 1.226 175 F CB 0.907 39.774 39.000 -0.221 0.000 1.140 175 F HN 0.297 nan 8.300 nan 0.000 0.557 176 A N 1.253 123.976 122.820 -0.163 0.000 2.588 176 A HA 0.781 5.101 4.320 0.000 0.000 0.290 176 A C -1.092 176.438 177.584 -0.091 0.000 1.136 176 A CA -0.741 51.214 52.037 -0.137 0.000 0.681 176 A CB 1.280 20.270 19.000 -0.017 0.000 1.282 176 A HN 0.467 nan 8.150 nan 0.000 0.421 177 S N 1.925 117.679 115.700 0.089 0.000 2.158 177 S HA 0.359 4.829 4.470 0.000 0.000 0.160 177 S C -2.030 172.632 174.600 0.103 0.000 1.693 177 S CA -0.827 57.458 58.200 0.142 0.000 1.251 177 S CB 0.969 64.335 63.200 0.276 0.000 1.153 177 S HN 0.576 nan 8.310 nan 0.000 0.439 178 P HA -0.177 nan 4.420 nan 0.000 0.217 178 P C 0.762 178.091 177.300 0.049 0.000 1.151 178 P CA 1.444 64.570 63.100 0.044 0.000 0.849 178 P CB 0.170 31.882 31.700 0.021 0.000 0.787 179 N N -1.029 117.705 118.700 0.057 0.000 2.376 179 N HA -0.033 4.708 4.740 0.000 0.000 0.177 179 N C 1.642 177.189 175.510 0.062 0.000 1.024 179 N CA 1.538 54.622 53.050 0.056 0.000 0.893 179 N CB -0.252 38.271 38.487 0.059 0.000 0.980 179 N HN 0.401 nan 8.380 nan 0.000 0.439 180 T N -3.433 111.168 114.554 0.077 0.000 1.812 180 T HA 0.699 5.050 4.350 0.000 0.000 0.173 180 T C 0.595 175.346 174.700 0.086 0.000 0.710 180 T CA 0.080 62.228 62.100 0.079 0.000 1.065 180 T CB 1.135 70.058 68.868 0.091 0.000 3.214 180 T HN 0.150 nan 8.240 nan 0.000 0.403 181 G N 0.600 109.464 108.800 0.107 0.000 2.342 181 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 181 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 181 G C -1.732 173.234 174.900 0.109 0.000 1.313 181 G CA -0.696 44.472 45.100 0.114 0.000 0.830 181 G HN 0.847 nan 8.290 nan 0.000 0.506 182 K N -0.648 119.766 120.400 0.022 0.000 2.380 182 K HA 0.348 4.668 4.320 0.000 0.000 0.267 182 K C 1.253 177.823 176.600 -0.051 0.000 0.990 182 K CA 0.177 56.319 56.287 -0.241 0.000 0.946 182 K CB 1.224 33.450 32.500 -0.456 0.000 0.937 182 K HN 0.661 nan 8.250 nan 0.000 0.491 183 I N -2.468 118.086 120.570 -0.028 0.000 3.427 183 I HA 0.242 4.412 4.170 0.000 0.000 0.288 183 I C 0.627 176.854 176.117 0.184 0.000 1.249 183 I CA -0.019 61.354 61.300 0.122 0.000 1.421 183 I CB 0.174 38.273 38.000 0.166 0.000 1.086 183 I HN 0.759 nan 8.210 nan 0.000 0.448 184 G N 0.770 109.591 108.800 0.035 0.000 2.561 184 G HA2 0.554 4.515 3.960 0.000 0.000 0.310 184 G HA3 0.554 4.515 3.960 0.000 0.000 0.310 184 G C -1.135 173.723 174.900 -0.070 0.000 1.292 184 G CA 0.166 45.253 45.100 -0.022 0.000 0.811 184 G HN 0.283 nan 8.290 nan 0.000 0.482 185 T N -3.196 111.301 114.554 -0.095 0.000 2.883 185 T HA 0.726 5.076 4.350 0.000 0.000 0.301 185 T C -1.584 173.067 174.700 -0.082 0.000 1.158 185 T CA -0.745 61.330 62.100 -0.042 0.000 1.007 185 T CB 1.827 70.739 68.868 0.074 0.000 1.186 185 T HN 1.784 nan 8.240 nan 0.000 0.499 186 V N 2.297 122.203 119.914 -0.014 0.000 2.532 186 V HA 0.610 4.730 4.120 0.000 0.000 0.294 186 V C -2.212 173.964 176.094 0.137 0.000 1.036 186 V CA -0.720 61.587 62.300 0.011 0.000 0.876 186 V CB 1.194 32.980 31.823 -0.062 0.000 1.012 186 V HN 0.990 nan 8.190 nan 0.000 0.432 187 Y N 6.966 127.285 120.300 0.032 0.000 2.345 187 Y HA 0.564 5.114 4.550 0.000 0.000 0.331 187 Y C -0.150 175.878 175.900 0.214 0.000 0.959 187 Y CA -1.443 56.714 58.100 0.095 0.000 1.204 187 Y CB 0.695 39.243 38.460 0.146 0.000 1.135 187 Y HN 0.808 nan 8.280 nan 0.000 0.477 188 Y N 4.261 124.455 120.300 -0.176 0.000 3.037 188 Y HA -0.239 4.311 4.550 0.000 0.000 0.204 188 Y C 1.511 177.495 175.900 0.141 0.000 1.275 188 Y CA 1.457 59.508 58.100 -0.081 0.000 1.066 188 Y CB -1.138 37.126 38.460 -0.327 0.000 1.305 188 Y HN 0.993 nan 8.280 nan 0.000 0.499 189 G N -0.984 107.935 108.800 0.198 0.000 2.284 189 G HA2 -0.376 3.584 3.960 0.000 0.000 0.247 189 G HA3 -0.376 3.584 3.960 0.000 0.000 0.247 189 G C 0.476 175.392 174.900 0.026 0.000 1.012 189 G CA 0.176 45.300 45.100 0.041 0.000 0.618 189 G HN 0.415 nan 8.290 nan 0.000 0.521 190 K N 1.473 121.927 120.400 0.091 0.000 2.278 190 K HA 0.420 4.740 4.320 0.000 0.000 0.289 190 K C 0.447 177.064 176.600 0.028 0.000 1.080 190 K CA 0.131 56.461 56.287 0.073 0.000 0.934 190 K CB 0.611 33.190 32.500 0.131 0.000 1.093 190 K HN 0.545 nan 8.250 nan 0.000 0.459 191 V N 3.937 123.828 119.914 -0.039 0.000 2.546 191 V HA 0.351 4.471 4.120 0.000 0.000 0.284 191 V C -0.630 175.362 176.094 -0.169 0.000 1.050 191 V CA -0.180 62.041 62.300 -0.132 0.000 0.981 191 V CB 1.262 32.980 31.823 -0.174 0.000 0.990 191 V HN 0.671 nan 8.190 nan 0.000 0.474 192 E N 4.808 124.835 120.200 -0.289 0.000 2.314 192 E HA 0.432 4.782 4.350 0.000 0.000 0.272 192 E C -1.968 174.294 176.600 -0.564 0.000 0.884 192 E CA -0.373 55.810 56.400 -0.361 0.000 0.753 192 E CB 2.653 32.160 29.700 -0.322 0.000 1.213 192 E HN 0.801 nan 8.360 nan 0.000 0.432 193 Y N 0.443 120.463 120.300 -0.468 0.000 2.446 193 Y HA 0.324 4.875 4.550 0.001 0.000 0.345 193 Y C 0.351 175.902 175.900 -0.582 0.000 0.984 193 Y CA -0.536 57.356 58.100 -0.345 0.000 1.058 193 Y CB 1.146 39.500 38.460 -0.177 0.000 1.220 193 Y HN 0.500 nan 8.280 nan 0.000 0.455 194 F N -0.746 119.290 119.950 0.144 0.000 2.752 194 F HA 0.202 4.729 4.527 0.000 0.000 0.310 194 F C 0.668 176.512 175.800 0.073 0.000 1.097 194 F CA 0.144 58.191 58.000 0.079 0.000 1.238 194 F CB 0.852 39.873 39.000 0.035 0.000 1.061 194 F HN 0.460 nan 8.300 nan 0.000 0.591 195 T N -1.550 113.140 114.554 0.227 0.000 2.731 195 T HA 0.648 4.998 4.350 0.000 0.000 0.300 195 T C -1.221 173.537 174.700 0.098 0.000 1.283 195 T CA -0.868 61.318 62.100 0.142 0.000 1.005 195 T CB 2.581 71.529 68.868 0.133 0.000 1.420 195 T HN 0.119 nan 8.240 nan 0.000 0.503 196 Q N -0.449 119.387 119.800 0.061 0.000 2.426 196 Q HA 0.638 4.978 4.340 0.000 0.000 0.278 196 Q C -1.050 174.982 176.000 0.053 0.000 1.007 196 Q CA -0.961 54.861 55.803 0.031 0.000 0.850 196 Q CB 1.707 30.434 28.738 -0.019 0.000 1.427 196 Q HN 0.694 nan 8.270 nan 0.000 0.391 197 S N 0.299 116.038 115.700 0.065 0.000 2.549 197 S HA 0.123 4.593 4.470 0.000 0.000 0.286 197 S C 0.783 175.443 174.600 0.099 0.000 1.314 197 S CA 0.132 58.389 58.200 0.095 0.000 1.062 197 S CB 0.643 63.915 63.200 0.121 0.000 0.865 197 S HN 0.856 nan 8.310 nan 0.000 0.498 198 V N 3.764 123.718 119.914 0.066 0.000 3.621 198 V HA 0.469 4.589 4.120 0.000 0.000 0.285 198 V C 0.556 176.654 176.094 0.008 0.000 1.346 198 V CA -0.238 62.079 62.300 0.028 0.000 1.104 198 V CB -0.394 31.438 31.823 0.015 0.000 0.913 198 V HN 0.593 nan 8.190 nan 0.000 0.432 199 R N 2.748 123.277 120.500 0.049 0.000 2.349 199 R HA 0.452 4.792 4.340 0.000 0.000 0.299 199 R C -2.618 173.681 176.300 -0.002 0.000 1.027 199 R CA -2.242 53.872 56.100 0.022 0.000 0.958 199 R CB 0.836 31.187 30.300 0.085 0.000 1.047 199 R HN 0.282 nan 8.270 nan 0.000 0.468 200 P HA -0.001 nan 4.420 nan 0.000 0.265 200 P C -0.665 176.605 177.300 -0.050 0.000 1.193 200 P CA 0.634 63.604 63.100 -0.217 0.000 0.765 200 P CB 0.566 32.070 31.700 -0.326 0.000 0.823 201 H N -0.360 118.704 119.070 -0.009 0.000 2.933 201 H HA 0.310 4.866 4.556 0.000 0.000 0.310 201 H C 0.554 175.861 175.328 -0.036 0.000 1.351 201 H CA -0.121 55.917 56.048 -0.015 0.000 1.137 201 H CB 0.391 30.122 29.762 -0.051 0.000 1.853 201 H HN 0.526 nan 8.280 nan 0.000 0.539 202 T N -0.988 113.652 114.554 0.144 0.000 12.544 202 T HA -0.401 3.950 4.350 0.000 0.000 0.384 202 T C 1.717 176.413 174.700 -0.006 0.000 1.479 202 T CA 2.140 64.275 62.100 0.058 0.000 2.168 202 T CB -1.521 67.424 68.868 0.128 0.000 2.571 202 T HN 0.560 nan 8.240 nan 0.000 0.480 203 L N 1.837 123.047 121.223 -0.022 0.000 2.127 203 L HA 0.060 4.401 4.340 0.000 0.000 0.211 203 L C 3.238 180.065 176.870 -0.071 0.000 1.089 203 L CA 1.727 56.538 54.840 -0.048 0.000 0.757 203 L CB -0.765 41.264 42.059 -0.051 0.000 0.899 203 L HN 0.822 nan 8.230 nan 0.000 0.434 204 A N -1.464 121.293 122.820 -0.106 0.000 2.251 204 A HA 0.032 4.353 4.320 0.000 0.000 0.209 204 A C 1.240 178.786 177.584 -0.063 0.000 1.187 204 A CA 0.149 52.113 52.037 -0.120 0.000 0.823 204 A CB -0.136 18.743 19.000 -0.201 0.000 0.846 204 A HN 0.266 nan 8.150 nan 0.000 0.486 205 S N 0.406 116.102 115.700 -0.007 0.000 2.545 205 S HA 0.182 4.652 4.470 0.000 0.000 0.275 205 S C 1.024 175.583 174.600 -0.068 0.000 1.299 205 S CA 0.094 58.345 58.200 0.086 0.000 1.048 205 S CB 0.629 63.876 63.200 0.079 0.000 0.938 205 S HN 0.585 nan 8.310 nan 0.000 0.496 206 E N 3.332 123.414 120.200 -0.195 0.000 2.502 206 E HA 0.036 4.386 4.350 0.000 0.000 0.194 206 E C -0.783 175.480 176.600 -0.561 0.000 1.062 206 E CA 0.094 56.272 56.400 -0.370 0.000 0.867 206 E CB -0.105 29.349 29.700 -0.409 0.000 0.888 206 E HN 0.534 nan 8.360 nan 0.000 0.510 207 F N 2.140 122.025 119.950 -0.107 0.000 2.411 207 F HA 0.289 4.816 4.527 0.000 0.000 0.350 207 F C 0.057 175.785 175.800 -0.120 0.000 1.114 207 F CA -1.114 56.802 58.000 -0.140 0.000 1.135 207 F CB 1.103 39.963 39.000 -0.233 0.000 1.120 207 F HN -0.127 nan 8.300 nan 0.000 0.495 208 D N 3.718 124.174 120.400 0.094 0.000 2.462 208 D HA 0.259 4.899 4.640 0.000 0.000 0.245 208 D C 0.461 176.795 176.300 0.057 0.000 1.122 208 D CA -0.489 53.534 54.000 0.039 0.000 0.864 208 D CB 0.816 41.624 40.800 0.014 0.000 1.098 208 D HN 0.353 nan 8.370 nan 0.000 0.541 209 I N 1.466 122.058 120.570 0.037 0.000 3.564 209 I HA 0.069 4.240 4.170 0.000 0.000 0.294 209 I C 1.838 177.998 176.117 0.073 0.000 1.289 209 I CA 0.262 61.604 61.300 0.070 0.000 1.325 209 I CB -0.967 37.092 38.000 0.097 0.000 1.039 209 I HN 0.259 nan 8.210 nan 0.000 0.474 210 S N 1.696 117.426 115.700 0.050 0.000 2.381 210 S HA -0.245 4.225 4.470 0.000 0.000 0.230 210 S C 1.715 176.344 174.600 0.048 0.000 1.052 210 S CA 1.483 59.710 58.200 0.045 0.000 1.068 210 S CB -0.644 62.574 63.200 0.030 0.000 0.918 210 S HN 0.551 nan 8.310 nan 0.000 0.448 211 K N 0.798 121.227 120.400 0.048 0.000 2.372 211 K HA 0.430 4.750 4.320 0.000 0.000 0.200 211 K C -0.096 176.535 176.600 0.053 0.000 1.022 211 K CA -0.095 56.219 56.287 0.045 0.000 1.125 211 K CB 0.049 32.571 32.500 0.037 0.000 0.855 211 K HN 0.503 nan 8.250 nan 0.000 0.524 212 I N 1.291 121.902 120.570 0.068 0.000 2.325 212 I HA 0.034 4.205 4.170 0.000 0.000 0.291 212 I C 1.161 177.324 176.117 0.075 0.000 1.019 212 I CA -0.066 61.281 61.300 0.077 0.000 1.302 212 I CB 1.417 39.479 38.000 0.103 0.000 1.401 212 I HN -0.103 nan 8.210 nan 0.000 0.485 213 E N 3.105 123.341 120.200 0.059 0.000 2.307 213 E HA 0.083 4.434 4.350 0.000 0.000 0.195 213 E C -0.248 176.378 176.600 0.043 0.000 0.975 213 E CA 0.601 57.029 56.400 0.047 0.000 0.878 213 E CB 0.441 30.161 29.700 0.033 0.000 0.845 213 E HN 0.524 nan 8.360 nan 0.000 0.488 214 E N -0.824 119.404 120.200 0.046 0.000 2.331 214 E HA 0.401 4.751 4.350 0.000 0.000 0.275 214 E C -1.462 175.168 176.600 0.051 0.000 0.895 214 E CA -0.392 56.029 56.400 0.034 0.000 0.753 214 E CB 1.285 30.996 29.700 0.019 0.000 1.216 214 E HN -0.072 nan 8.360 nan 0.000 0.434 215 L N 4.575 125.823 121.223 0.043 0.000 2.334 215 L HA 0.560 4.900 4.340 0.000 0.000 0.277 215 L C -1.741 175.152 176.870 0.038 0.000 1.075 215 L CA -1.889 52.989 54.840 0.063 0.000 0.804 215 L CB 0.835 42.940 42.059 0.076 0.000 1.174 215 L HN 0.498 nan 8.230 nan 0.000 0.438 216 P HA 0.078 nan 4.420 nan 0.000 0.272 216 P C -0.940 176.377 177.300 0.028 0.000 1.240 216 P CA -0.589 62.533 63.100 0.037 0.000 0.791 216 P CB 0.770 32.499 31.700 0.047 0.000 0.978 217 R N 0.739 121.250 120.500 0.019 0.000 2.298 217 R HA 0.415 4.756 4.340 0.000 0.000 0.310 217 R C -1.235 175.079 176.300 0.023 0.000 1.068 217 R CA -0.407 55.699 56.100 0.010 0.000 0.957 217 R CB 0.287 30.587 30.300 0.002 0.000 1.003 217 R HN 0.266 nan 8.270 nan 0.000 0.454 218 V N 5.063 124.992 119.914 0.026 0.000 2.525 218 V HA 0.222 4.342 4.120 0.000 0.000 0.299 218 V C -0.580 175.529 176.094 0.026 0.000 1.034 218 V CA -0.874 61.448 62.300 0.036 0.000 0.863 218 V CB 1.853 33.714 31.823 0.063 0.000 0.999 218 V HN 0.838 nan 8.190 nan 0.000 0.423 219 D N 4.143 124.554 120.400 0.019 0.000 2.229 219 D HA 0.607 5.247 4.640 0.000 0.000 0.249 219 D C -0.531 175.780 176.300 0.018 0.000 1.027 219 D CA -0.141 53.868 54.000 0.015 0.000 0.923 219 D CB 2.671 43.477 40.800 0.011 0.000 1.174 219 D HN 0.331 nan 8.370 nan 0.000 0.443 220 I N 1.816 122.398 120.570 0.021 0.000 2.465 220 I HA 0.315 4.486 4.170 0.000 0.000 0.291 220 I C -0.392 175.745 176.117 0.033 0.000 1.014 220 I CA -0.688 60.624 61.300 0.020 0.000 1.093 220 I CB 1.684 39.698 38.000 0.024 0.000 1.267 220 I HN 0.040 nan 8.210 nan 0.000 0.431 221 L N 5.607 126.847 121.223 0.028 0.000 2.329 221 L HA 0.445 4.785 4.340 0.000 0.000 0.279 221 L C -1.158 175.718 176.870 0.010 0.000 1.014 221 L CA -0.891 53.982 54.840 0.055 0.000 0.814 221 L CB 1.892 44.011 42.059 0.100 0.000 1.257 221 L HN 0.466 nan 8.230 nan 0.000 0.424 222 Y N 2.178 122.438 120.300 -0.067 0.000 2.385 222 Y HA 0.574 5.124 4.550 0.000 0.000 0.341 222 Y C 0.370 176.204 175.900 -0.110 0.000 0.965 222 Y CA -0.573 57.474 58.100 -0.090 0.000 1.180 222 Y CB 1.327 39.778 38.460 -0.015 0.000 1.139 222 Y HN 0.653 nan 8.280 nan 0.000 0.502 223 A N 5.173 127.853 122.820 -0.233 0.000 2.322 223 A HA 0.654 4.975 4.320 0.000 0.000 0.269 223 A C -1.099 176.485 177.584 -0.001 0.000 1.094 223 A CA 0.042 51.974 52.037 -0.175 0.000 0.807 223 A CB 0.146 19.012 19.000 -0.223 0.000 1.047 223 A HN 0.968 nan 8.150 nan 0.000 0.487 224 H N -1.416 117.681 119.070 0.046 0.000 2.987 224 H HA 0.607 5.163 4.556 0.000 0.000 0.316 224 H C -3.368 171.923 175.328 -0.063 0.000 1.380 224 H CA -1.886 54.177 56.048 0.025 0.000 1.160 224 H CB 0.254 30.041 29.762 0.042 0.000 1.865 224 H HN 0.397 nan 8.280 nan 0.000 0.521 225 P HA 0.044 nan 4.420 nan 0.000 0.269 225 P C -0.327 176.873 177.300 -0.167 0.000 1.209 225 P CA 0.505 63.627 63.100 0.037 0.000 0.776 225 P CB 0.345 32.104 31.700 0.099 0.000 0.876 226 D N -0.421 119.544 120.400 -0.725 0.000 2.716 226 D HA -0.135 4.505 4.640 0.000 0.000 0.239 226 D C 0.045 175.883 176.300 -0.770 0.000 1.125 226 D CA 1.066 54.600 54.000 -0.777 0.000 0.681 226 D CB -0.966 39.717 40.800 -0.194 0.000 1.070 226 D HN 0.407 nan 8.370 nan 0.000 0.432 227 D N -0.813 118.739 120.400 -1.413 0.000 2.398 227 D HA 0.454 5.094 4.640 0.000 0.000 0.247 227 D C 0.357 176.467 176.300 -0.317 0.000 1.227 227 D CA 0.210 53.785 54.000 -0.708 0.000 0.980 227 D CB 1.182 41.675 40.800 -0.511 0.000 1.106 227 D HN 0.084 nan 8.370 nan 0.000 0.493 228 T N -1.484 112.999 114.554 -0.119 0.000 2.858 228 T HA 0.322 4.672 4.350 0.000 0.000 0.285 228 T C -0.157 174.564 174.700 0.035 0.000 1.052 228 T CA -0.573 61.528 62.100 0.001 0.000 1.009 228 T CB 0.935 69.807 68.868 0.006 0.000 1.241 228 T HN 0.451 nan 8.240 nan 0.000 0.542 229 D N 0.607 121.033 120.400 0.043 0.000 2.433 229 D HA 0.021 4.662 4.640 0.000 0.000 0.211 229 D C 1.831 178.144 176.300 0.022 0.000 1.114 229 D CA 0.646 54.666 54.000 0.034 0.000 0.837 229 D CB -0.559 40.265 40.800 0.040 0.000 0.984 229 D HN 0.345 nan 8.370 nan 0.000 0.505 230 V N -0.835 119.092 119.914 0.022 0.000 2.809 230 V HA -0.022 4.098 4.120 0.000 0.000 0.256 230 V C 2.108 178.211 176.094 0.015 0.000 1.080 230 V CA 0.766 63.077 62.300 0.018 0.000 1.102 230 V CB -0.824 31.010 31.823 0.017 0.000 0.705 230 V HN 0.124 nan 8.190 nan 0.000 0.475 231 L N -0.431 120.802 121.223 0.017 0.000 2.209 231 L HA 0.038 4.379 4.340 0.000 0.000 0.207 231 L C 2.636 179.515 176.870 0.014 0.000 1.094 231 L CA 0.727 55.578 54.840 0.018 0.000 0.790 231 L CB -0.542 41.533 42.059 0.027 0.000 0.932 231 L HN 0.214 nan 8.230 nan 0.000 0.447 232 V N 0.518 120.437 119.914 0.010 0.000 2.270 232 V HA -0.233 3.887 4.120 0.000 0.000 0.245 232 V C 2.237 178.333 176.094 0.003 0.000 1.043 232 V CA 1.806 64.106 62.300 -0.001 0.000 1.014 232 V CB -0.576 31.239 31.823 -0.013 0.000 0.645 232 V HN 0.495 nan 8.190 nan 0.000 0.447 233 N N 0.658 119.362 118.700 0.007 0.000 2.166 233 N HA -0.115 4.625 4.740 0.000 0.000 0.186 233 N C 1.865 177.379 175.510 0.007 0.000 1.019 233 N CA 1.616 54.670 53.050 0.008 0.000 0.856 233 N CB -0.477 38.017 38.487 0.010 0.000 0.993 233 N HN 0.498 nan 8.380 nan 0.000 0.426 234 A N 1.350 124.175 122.820 0.008 0.000 1.858 234 A HA 0.037 4.357 4.320 0.000 0.000 0.216 234 A C 2.438 180.025 177.584 0.005 0.000 1.190 234 A CA 1.991 54.031 52.037 0.006 0.000 0.617 234 A CB -0.989 18.015 19.000 0.006 0.000 0.827 234 A HN 0.302 nan 8.150 nan 0.000 0.443 235 A N -0.692 122.131 122.820 0.005 0.000 1.917 235 A HA -0.121 4.199 4.320 0.000 0.000 0.219 235 A C 2.128 179.715 177.584 0.005 0.000 1.182 235 A CA 1.880 53.920 52.037 0.005 0.000 0.633 235 A CB -0.682 18.321 19.000 0.005 0.000 0.819 235 A HN 0.520 nan 8.150 nan 0.000 0.448 236 L N -0.487 120.740 121.223 0.006 0.000 2.012 236 L HA -0.222 4.119 4.340 0.000 0.000 0.210 236 L C 2.631 179.506 176.870 0.008 0.000 1.073 236 L CA 2.153 56.998 54.840 0.008 0.000 0.748 236 L CB -0.551 41.513 42.059 0.009 0.000 0.891 236 L HN 0.391 nan 8.230 nan 0.000 0.431 237 Q N -0.913 118.891 119.800 0.007 0.000 2.119 237 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 237 Q C 2.163 178.166 176.000 0.004 0.000 0.972 237 Q CA 1.443 57.249 55.803 0.006 0.000 0.847 237 Q CB -0.590 28.151 28.738 0.005 0.000 0.903 237 Q HN 0.599 nan 8.270 nan 0.000 0.433 238 A N -0.019 122.802 122.820 0.003 0.000 2.239 238 A HA 0.264 4.584 4.320 0.000 0.000 0.209 238 A C 1.378 178.963 177.584 0.001 0.000 1.171 238 A CA 1.022 53.059 52.037 0.000 0.000 0.768 238 A CB -0.393 18.605 19.000 -0.002 0.000 0.790 238 A HN 0.436 nan 8.150 nan 0.000 0.478 239 G N -1.827 106.976 108.800 0.005 0.000 2.149 239 G HA2 0.122 4.082 3.960 0.000 0.000 0.235 239 G HA3 0.122 4.082 3.960 0.000 0.000 0.235 239 G C 0.352 175.258 174.900 0.010 0.000 1.018 239 G CA 0.222 45.326 45.100 0.008 0.000 0.728 239 G HN 1.614 nan 8.290 nan 0.000 0.508 240 A N -0.269 122.557 122.820 0.010 0.000 2.540 240 A HA 0.548 4.868 4.320 0.000 0.000 0.239 240 A C 1.464 179.059 177.584 0.019 0.000 1.061 240 A CA 0.982 53.027 52.037 0.013 0.000 0.758 240 A CB 0.397 19.404 19.000 0.010 0.000 0.991 240 A HN 0.242 nan 8.150 nan 0.000 0.502 241 K N 1.528 121.943 120.400 0.026 0.000 2.323 241 K HA 0.133 4.454 4.320 0.000 0.000 0.197 241 K C 0.862 177.486 176.600 0.040 0.000 1.043 241 K CA 1.142 57.449 56.287 0.034 0.000 0.997 241 K CB 0.340 32.864 32.500 0.039 0.000 0.807 241 K HN 0.853 nan 8.250 nan 0.000 0.497 242 G N 0.408 109.230 108.800 0.037 0.000 2.704 242 G HA2 0.655 4.615 3.960 0.000 0.000 0.293 242 G HA3 0.655 4.615 3.960 0.000 0.000 0.293 242 G C -1.451 173.461 174.900 0.021 0.000 1.421 242 G CA -0.632 44.490 45.100 0.037 0.000 0.870 242 G HN -0.015 nan 8.290 nan 0.000 0.492 243 I N 1.107 121.678 120.570 0.001 0.000 2.569 243 I HA 0.342 4.512 4.170 0.000 0.000 0.290 243 I C -0.859 175.239 176.117 -0.032 0.000 1.088 243 I CA -0.894 60.398 61.300 -0.014 0.000 1.047 243 I CB 2.335 40.314 38.000 -0.035 0.000 1.237 243 I HN 0.150 nan 8.210 nan 0.000 0.421 244 I N 5.246 125.807 120.570 -0.015 0.000 2.321 244 I HA 0.207 4.377 4.170 0.000 0.000 0.291 244 I C 0.076 176.183 176.117 -0.018 0.000 0.998 244 I CA -0.213 61.067 61.300 -0.033 0.000 1.227 244 I CB 0.791 38.779 38.000 -0.020 0.000 1.368 244 I HN 0.569 nan 8.210 nan 0.000 0.466 245 H N 6.847 125.824 119.070 -0.155 0.000 2.661 245 H HA 0.461 5.018 4.556 0.000 0.000 0.290 245 H C -0.428 174.804 175.328 -0.160 0.000 1.082 245 H CA -0.600 55.353 56.048 -0.160 0.000 1.234 245 H CB 1.260 30.893 29.762 -0.214 0.000 1.387 245 H HN 0.709 nan 8.280 nan 0.000 0.476 246 A N 5.126 127.663 122.820 -0.471 0.000 2.899 246 A HA 0.281 4.601 4.320 0.000 0.000 0.287 246 A C 1.075 178.245 177.584 -0.690 0.000 1.715 246 A CA 0.175 51.923 52.037 -0.482 0.000 1.393 246 A CB -0.728 17.990 19.000 -0.470 0.000 1.070 246 A HN 0.813 nan 8.150 nan 0.000 0.587 247 G N 1.185 109.635 108.800 -0.583 0.000 2.588 247 G HA2 0.462 4.422 3.960 0.000 0.000 0.278 247 G HA3 0.462 4.422 3.960 0.000 0.000 0.278 247 G C 0.169 174.925 174.900 -0.241 0.000 1.307 247 G CA -0.817 44.024 45.100 -0.431 0.000 1.016 247 G HN 0.618 nan 8.290 nan 0.000 0.503 248 M N 0.795 120.334 119.600 -0.100 0.000 2.216 248 M HA 0.392 4.872 4.480 0.000 0.000 0.356 248 M C 1.278 177.561 176.300 -0.028 0.000 1.205 248 M CA 0.890 56.159 55.300 -0.052 0.000 1.122 248 M CB 1.094 33.703 32.600 0.016 0.000 1.571 248 M HN 1.045 nan 8.290 nan 0.000 0.464 249 G N 2.481 111.263 108.800 -0.030 0.000 2.629 249 G HA2 -0.343 3.617 3.960 0.000 0.000 0.313 249 G HA3 -0.343 3.617 3.960 0.000 0.000 0.313 249 G C 0.334 175.222 174.900 -0.021 0.000 1.217 249 G CA 0.354 45.444 45.100 -0.016 0.000 0.994 249 G HN 0.774 nan 8.290 nan 0.000 0.549 250 N N 3.079 121.776 118.700 -0.004 0.000 3.254 250 N HA 0.399 5.139 4.740 0.000 0.000 0.308 250 N C 1.388 176.900 175.510 0.004 0.000 1.281 250 N CA 1.568 54.618 53.050 -0.001 0.000 1.212 250 N CB -1.050 37.442 38.487 0.009 0.000 1.478 250 N HN 1.965 nan 8.380 nan 0.000 0.548 251 G N 1.144 109.935 108.800 -0.015 0.000 2.198 251 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 251 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 251 G C -0.251 174.685 174.900 0.059 0.000 1.025 251 G CA -0.225 44.874 45.100 -0.001 0.000 0.769 251 G HN 0.529 nan 8.290 nan 0.000 0.507 252 N N 1.640 120.373 118.700 0.054 0.000 2.458 252 N HA 0.411 5.151 4.740 0.000 0.000 0.270 252 N C -2.296 173.310 175.510 0.161 0.000 1.102 252 N CA -0.918 52.187 53.050 0.091 0.000 0.967 252 N CB 1.857 40.381 38.487 0.062 0.000 1.078 252 N HN 0.261 nan 8.380 nan 0.000 0.471 253 P HA 0.236 nan 4.420 nan 0.000 0.285 253 P C -0.595 176.806 177.300 0.168 0.000 1.269 253 P CA -0.562 62.671 63.100 0.222 0.000 0.844 253 P CB 0.901 32.574 31.700 -0.046 0.000 1.094 254 F N 3.734 123.704 119.950 0.033 0.000 2.471 254 F HA 0.208 4.735 4.527 0.000 0.000 0.353 254 F C -1.418 174.382 175.800 -0.001 0.000 1.113 254 F CA -1.877 56.130 58.000 0.011 0.000 1.262 254 F CB -0.085 38.910 39.000 -0.008 0.000 1.146 254 F HN 0.254 nan 8.300 nan 0.000 0.578 255 P HA -0.293 nan 4.420 nan 0.000 0.216 255 P C 1.820 179.003 177.300 -0.195 0.000 1.167 255 P CA 1.867 64.750 63.100 -0.361 0.000 0.914 255 P CB -0.016 31.394 31.700 -0.483 0.000 0.793 256 L N -0.637 120.472 121.223 -0.190 0.000 2.013 256 L HA -0.193 4.147 4.340 0.000 0.000 0.212 256 L C 2.352 179.283 176.870 0.102 0.000 1.073 256 L CA 2.825 57.706 54.840 0.069 0.000 0.753 256 L CB -1.885 40.345 42.059 0.286 0.000 0.890 256 L HN 0.066 nan 8.230 nan 0.000 0.432 257 T N -2.276 112.383 114.554 0.176 0.000 3.035 257 T HA -0.205 4.145 4.350 0.000 0.000 0.268 257 T C 1.830 176.507 174.700 -0.037 0.000 1.109 257 T CA 1.445 63.584 62.100 0.065 0.000 1.119 257 T CB -0.319 68.592 68.868 0.072 0.000 0.900 257 T HN 0.641 nan 8.240 nan 0.000 0.503 258 Q N 0.425 120.212 119.800 -0.022 0.000 2.079 258 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 258 Q C 2.041 178.076 176.000 0.059 0.000 0.974 258 Q CA 1.847 57.649 55.803 -0.002 0.000 0.840 258 Q CB -0.202 28.554 28.738 0.029 0.000 0.898 258 Q HN 0.780 nan 8.270 nan 0.000 0.430 259 N N 0.199 118.915 118.700 0.028 0.000 2.142 259 N HA -0.132 4.608 4.740 0.000 0.000 0.186 259 N C 1.786 177.317 175.510 0.036 0.000 1.023 259 N CA 1.024 54.092 53.050 0.030 0.000 0.852 259 N CB -0.194 38.299 38.487 0.010 0.000 0.998 259 N HN 0.247 nan 8.380 nan 0.000 0.424 260 A N 1.491 124.324 122.820 0.022 0.000 1.877 260 A HA -0.100 4.220 4.320 0.000 0.000 0.216 260 A C 2.171 179.762 177.584 0.012 0.000 1.186 260 A CA 1.095 53.141 52.037 0.014 0.000 0.620 260 A CB -0.875 18.129 19.000 0.007 0.000 0.822 260 A HN 0.178 nan 8.150 nan 0.000 0.443 261 L N -0.711 120.502 121.223 -0.017 0.000 2.042 261 L HA -0.240 4.100 4.340 0.000 0.000 0.210 261 L C 2.671 179.636 176.870 0.159 0.000 1.076 261 L CA 1.945 56.756 54.840 -0.049 0.000 0.749 261 L CB -0.562 41.326 42.059 -0.285 0.000 0.893 261 L HN 0.688 nan 8.230 nan 0.000 0.432 262 E N 0.523 120.873 120.200 0.251 0.000 2.153 262 E HA -0.229 4.121 4.350 0.000 0.000 0.194 262 E C 2.104 178.776 176.600 0.120 0.000 0.988 262 E CA 1.144 57.682 56.400 0.230 0.000 0.811 262 E CB 0.136 29.892 29.700 0.093 0.000 0.746 262 E HN 0.336 nan 8.360 nan 0.000 0.466 263 K N 0.042 120.489 120.400 0.077 0.000 2.097 263 K HA -0.063 4.257 4.320 0.000 0.000 0.205 263 K C 2.184 178.814 176.600 0.049 0.000 1.050 263 K CA 0.973 57.288 56.287 0.047 0.000 0.938 263 K CB -0.105 32.413 32.500 0.031 0.000 0.718 263 K HN 0.211 nan 8.250 nan 0.000 0.442 264 A N 1.594 124.445 122.820 0.052 0.000 1.930 264 A HA -0.025 4.295 4.320 0.000 0.000 0.217 264 A C 2.381 180.002 177.584 0.062 0.000 1.175 264 A CA 1.623 53.684 52.037 0.041 0.000 0.627 264 A CB -0.450 18.559 19.000 0.017 0.000 0.815 264 A HN 0.295 nan 8.150 nan 0.000 0.443 265 A N -0.059 122.827 122.820 0.110 0.000 1.969 265 A HA -0.110 4.210 4.320 0.000 0.000 0.218 265 A C 2.044 179.676 177.584 0.079 0.000 1.169 265 A CA 1.561 53.675 52.037 0.128 0.000 0.635 265 A CB -0.289 18.857 19.000 0.243 0.000 0.810 265 A HN 0.404 nan 8.150 nan 0.000 0.445 266 K N 0.299 120.736 120.400 0.061 0.000 2.148 266 K HA 0.001 4.321 4.320 0.000 0.000 0.204 266 K C 1.507 178.127 176.600 0.033 0.000 1.050 266 K CA 1.242 57.551 56.287 0.036 0.000 0.942 266 K CB -0.339 32.176 32.500 0.025 0.000 0.724 266 K HN 0.389 nan 8.250 nan 0.000 0.446 267 S N 0.014 115.736 115.700 0.036 0.000 2.701 267 S HA 0.130 4.600 4.470 0.000 0.000 0.220 267 S C 1.097 175.716 174.600 0.032 0.000 0.954 267 S CA 0.588 58.806 58.200 0.030 0.000 0.936 267 S CB 0.208 63.423 63.200 0.026 0.000 0.777 267 S HN 0.577 nan 8.310 nan 0.000 0.518 268 G N 0.699 109.522 108.800 0.040 0.000 2.141 268 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 268 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 268 G C 0.061 174.988 174.900 0.046 0.000 0.982 268 G CA -0.079 45.046 45.100 0.042 0.000 0.662 268 G HN 0.417 nan 8.290 nan 0.000 0.527 269 V N 1.196 121.138 119.914 0.046 0.000 2.465 269 V HA 0.478 4.598 4.120 0.000 0.000 0.279 269 V C 0.978 177.103 176.094 0.052 0.000 1.045 269 V CA -0.623 61.702 62.300 0.041 0.000 0.938 269 V CB 1.826 33.665 31.823 0.028 0.000 0.986 269 V HN 0.248 nan 8.190 nan 0.000 0.467 270 V N 6.704 126.650 119.914 0.054 0.000 2.439 270 V HA 0.145 4.265 4.120 0.000 0.000 0.271 270 V C 0.149 176.258 176.094 0.026 0.000 1.040 270 V CA -0.107 62.232 62.300 0.064 0.000 1.002 270 V CB 1.153 33.027 31.823 0.086 0.000 1.000 270 V HN 0.583 nan 8.190 nan 0.000 0.477 271 V N 5.244 125.169 119.914 0.017 0.000 2.350 271 V HA 0.667 4.787 4.120 0.000 0.000 0.276 271 V C 0.477 176.490 176.094 -0.135 0.000 1.028 271 V CA -0.391 61.839 62.300 -0.117 0.000 0.860 271 V CB 1.354 32.991 31.823 -0.308 0.000 0.990 271 V HN 0.934 nan 8.190 nan 0.000 0.453 272 A N 6.111 128.831 122.820 -0.167 0.000 2.267 272 A HA 0.635 4.955 4.320 0.000 0.000 0.315 272 A C 0.103 177.558 177.584 -0.214 0.000 1.297 272 A CA -0.736 51.164 52.037 -0.227 0.000 0.865 272 A CB 0.487 19.295 19.000 -0.321 0.000 1.165 272 A HN 0.803 nan 8.150 nan 0.000 0.513 273 R N 1.964 122.353 120.500 -0.185 0.000 2.316 273 R HA 0.394 4.735 4.340 0.000 0.000 0.314 273 R C 0.303 176.531 176.300 -0.119 0.000 1.069 273 R CA 0.110 56.146 56.100 -0.108 0.000 0.959 273 R CB 1.111 31.391 30.300 -0.033 0.000 0.987 273 R HN 0.716 nan 8.270 nan 0.000 0.446 274 S N 1.335 116.966 115.700 -0.115 0.000 2.855 274 S HA 0.565 5.035 4.470 0.000 0.000 0.308 274 S C -0.834 173.686 174.600 -0.133 0.000 1.077 274 S CA -0.584 57.545 58.200 -0.118 0.000 0.896 274 S CB 1.761 64.890 63.200 -0.119 0.000 1.339 274 S HN 0.475 nan 8.310 nan 0.000 0.602 275 S N -0.644 114.971 115.700 -0.143 0.000 2.540 275 S HA 0.410 4.880 4.470 0.000 0.000 0.275 275 S C 0.352 174.829 174.600 -0.206 0.000 1.123 275 S CA -0.683 57.417 58.200 -0.167 0.000 0.907 275 S CB 1.372 64.511 63.200 -0.101 0.000 1.081 275 S HN 0.813 nan 8.310 nan 0.000 0.476 276 R N 2.984 123.304 120.500 -0.301 0.000 2.275 276 R HA 0.149 4.489 4.340 0.000 0.000 0.199 276 R C 1.198 177.398 176.300 -0.167 0.000 0.989 276 R CA 0.699 56.577 56.100 -0.370 0.000 1.016 276 R CB -0.641 29.194 30.300 -0.775 0.000 0.918 276 R HN 0.439 nan 8.270 nan 0.000 0.473 277 V N 1.105 120.946 119.914 -0.120 0.000 2.324 277 V HA -0.173 3.948 4.120 0.000 0.000 0.250 277 V C 1.833 177.908 176.094 -0.032 0.000 1.060 277 V CA 2.602 64.868 62.300 -0.057 0.000 1.042 277 V CB -0.336 31.459 31.823 -0.047 0.000 0.650 277 V HN 0.837 nan 8.190 nan 0.000 0.450 278 G N -0.949 107.829 108.800 -0.037 0.000 2.316 278 G HA2 -0.161 3.799 3.960 0.000 0.000 0.203 278 G HA3 -0.161 3.799 3.960 0.000 0.000 0.203 278 G C 0.295 175.186 174.900 -0.016 0.000 0.999 278 G CA 0.644 45.730 45.100 -0.023 0.000 0.649 278 G HN 1.422 nan 8.290 nan 0.000 0.489 279 S N -1.187 114.507 115.700 -0.011 0.000 2.636 279 S HA 0.911 5.381 4.470 0.000 0.000 0.268 279 S C 0.323 174.925 174.600 0.003 0.000 1.159 279 S CA 0.694 58.895 58.200 0.001 0.000 0.815 279 S CB 1.652 64.856 63.200 0.008 0.000 1.130 279 S HN 2.521 nan 8.310 nan 0.000 0.471 280 G N 0.383 109.191 108.800 0.014 0.000 2.710 280 G HA2 0.266 4.226 3.960 0.000 0.000 0.668 280 G HA3 0.266 4.226 3.960 0.000 0.000 0.668 280 G C -0.364 174.548 174.900 0.019 0.000 1.320 280 G CA -0.228 44.882 45.100 0.016 0.000 0.860 280 G HN 1.789 nan 8.290 nan 0.000 0.538 281 S N -1.376 114.338 115.700 0.023 0.000 2.549 281 S HA 0.752 5.222 4.470 0.000 0.000 0.297 281 S C 0.377 174.988 174.600 0.017 0.000 1.115 281 S CA 0.421 58.638 58.200 0.029 0.000 1.059 281 S CB 1.406 64.630 63.200 0.041 0.000 1.046 281 S HN 1.138 nan 8.310 nan 0.000 0.506 282 T N 3.852 118.414 114.554 0.013 0.000 3.151 282 T HA 0.302 4.652 4.350 0.000 0.000 0.332 282 T C 0.513 175.222 174.700 0.014 0.000 1.245 282 T CA -0.414 61.686 62.100 0.001 0.000 1.019 282 T CB -0.396 68.457 68.868 -0.025 0.000 1.109 282 T HN 0.823 nan 8.240 nan 0.000 0.621 283 T N 2.089 116.656 114.554 0.021 0.000 2.748 283 T HA 0.307 4.657 4.350 0.000 0.000 0.304 283 T C 0.265 174.982 174.700 0.030 0.000 1.041 283 T CA -0.662 61.455 62.100 0.029 0.000 1.033 283 T CB 0.723 69.607 68.868 0.027 0.000 0.995 283 T HN 0.458 nan 8.240 nan 0.000 0.536 284 Q N -0.165 119.655 119.800 0.034 0.000 2.180 284 Q HA 0.400 4.740 4.340 0.000 0.000 0.241 284 Q C -0.379 175.636 176.000 0.026 0.000 0.970 284 Q CA -0.835 54.988 55.803 0.033 0.000 0.919 284 Q CB 0.709 29.469 28.738 0.038 0.000 1.222 284 Q HN 0.841 nan 8.270 nan 0.000 0.482 285 E N -1.042 119.171 120.200 0.020 0.000 2.320 285 E HA -0.271 4.079 4.350 0.000 0.000 0.234 285 E C -1.148 175.460 176.600 0.015 0.000 1.183 285 E CA 0.750 57.158 56.400 0.014 0.000 0.713 285 E CB -1.196 28.512 29.700 0.014 0.000 1.226 285 E HN 0.611 nan 8.360 nan 0.000 0.382 286 A N -0.435 122.396 122.820 0.018 0.000 3.792 286 A HA 0.515 4.835 4.320 0.000 0.000 0.176 286 A C 1.241 178.835 177.584 0.015 0.000 1.354 286 A CA 0.167 52.214 52.037 0.018 0.000 1.480 286 A CB 0.285 19.298 19.000 0.022 0.000 1.585 286 A HN 0.152 nan 8.150 nan 0.000 0.640 287 E N -0.731 119.481 120.200 0.020 0.000 2.076 287 E HA 0.028 4.378 4.350 0.000 0.000 0.190 287 E C 0.636 177.246 176.600 0.017 0.000 0.979 287 E CA 1.018 57.428 56.400 0.016 0.000 0.807 287 E CB 0.099 29.810 29.700 0.019 0.000 0.761 287 E HN 0.430 nan 8.360 nan 0.000 0.454 288 V N 1.248 121.182 119.914 0.034 0.000 2.607 288 V HA 0.117 4.237 4.120 0.000 0.000 0.289 288 V C -0.394 175.702 176.094 0.003 0.000 1.053 288 V CA -0.554 61.768 62.300 0.035 0.000 0.996 288 V CB 1.604 33.494 31.823 0.111 0.000 0.995 288 V HN -0.046 nan 8.190 nan 0.000 0.476 289 D N 4.319 124.691 120.400 -0.046 0.000 2.468 289 D HA 0.186 4.826 4.640 0.000 0.000 0.218 289 D C 0.766 176.984 176.300 -0.136 0.000 1.155 289 D CA -0.008 53.949 54.000 -0.072 0.000 0.924 289 D CB 0.940 41.691 40.800 -0.082 0.000 1.029 289 D HN 0.725 nan 8.370 nan 0.000 0.515 290 D N 2.549 122.901 120.400 -0.079 0.000 2.097 290 D HA -0.189 4.451 4.640 0.000 0.000 0.195 290 D C 1.741 177.957 176.300 -0.139 0.000 0.989 290 D CA 0.761 54.704 54.000 -0.095 0.000 0.827 290 D CB 0.338 41.163 40.800 0.042 0.000 0.966 290 D HN 0.487 nan 8.370 nan 0.000 0.456 291 K N 1.540 121.893 120.400 -0.078 0.000 2.020 291 K HA -0.219 4.101 4.320 0.000 0.000 0.212 291 K C 2.061 178.599 176.600 -0.103 0.000 1.050 291 K CA 1.410 57.659 56.287 -0.063 0.000 0.929 291 K CB -0.035 32.443 32.500 -0.037 0.000 0.714 291 K HN -0.066 nan 8.250 nan 0.000 0.443 292 K N 0.399 120.724 120.400 -0.126 0.000 2.097 292 K HA -0.059 4.261 4.320 0.000 0.000 0.205 292 K C 2.137 178.609 176.600 -0.213 0.000 1.050 292 K CA 1.023 57.228 56.287 -0.136 0.000 0.938 292 K CB 0.037 32.469 32.500 -0.114 0.000 0.718 292 K HN 0.184 nan 8.250 nan 0.000 0.442 293 L N -0.707 120.295 121.223 -0.368 0.000 2.418 293 L HA 0.106 4.446 4.340 0.000 0.000 0.218 293 L C 1.094 177.603 176.870 -0.602 0.000 1.125 293 L CA 0.622 55.088 54.840 -0.622 0.000 0.835 293 L CB 0.222 41.587 42.059 -1.156 0.000 0.953 293 L HN 0.508 nan 8.230 nan 0.000 0.454 294 G N -0.791 107.789 108.800 -0.367 0.000 2.132 294 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 294 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 294 G C 0.039 174.995 174.900 0.093 0.000 1.000 294 G CA -0.366 44.666 45.100 -0.112 0.000 0.693 294 G HN 0.059 nan 8.290 nan 0.000 0.515 295 F N -0.904 119.034 119.950 -0.020 0.000 2.403 295 F HA 0.834 5.361 4.527 0.000 0.000 0.326 295 F C 0.734 176.516 175.800 -0.031 0.000 1.099 295 F CA -2.267 55.714 58.000 -0.031 0.000 1.036 295 F CB 1.199 40.171 39.000 -0.045 0.000 1.336 295 F HN -0.020 nan 8.300 nan 0.000 0.497 296 V N 0.496 120.507 119.914 0.162 0.000 2.638 296 V HA 0.686 4.806 4.120 0.000 0.000 0.306 296 V C -0.631 175.415 176.094 -0.080 0.000 1.052 296 V CA -1.171 61.145 62.300 0.028 0.000 0.885 296 V CB 1.578 33.397 31.823 -0.007 0.000 0.999 296 V HN 0.906 nan 8.190 nan 0.000 0.424 297 A N 2.665 125.449 122.820 -0.059 0.000 2.289 297 A HA 0.536 4.856 4.320 0.000 0.000 0.298 297 A C 1.120 178.589 177.584 -0.192 0.000 1.208 297 A CA 0.312 52.297 52.037 -0.088 0.000 0.845 297 A CB 0.694 19.694 19.000 -0.000 0.000 1.125 297 A HN 1.096 nan 8.150 nan 0.000 0.517 298 T N -0.013 114.364 114.554 -0.295 0.000 3.160 298 T HA 0.145 4.495 4.350 0.000 0.000 0.257 298 T C 0.700 175.465 174.700 0.109 0.000 1.147 298 T CA 0.917 62.838 62.100 -0.298 0.000 1.064 298 T CB -0.695 67.950 68.868 -0.373 0.000 0.949 298 T HN 0.860 nan 8.240 nan 0.000 0.526 299 E N 0.625 120.862 120.200 0.063 0.000 3.304 299 E HA -0.260 4.090 4.350 0.000 0.000 0.365 299 E C 0.194 176.849 176.600 0.092 0.000 1.512 299 E CA 1.175 57.631 56.400 0.093 0.000 1.642 299 E CB -1.612 28.166 29.700 0.130 0.000 1.738 299 E HN 0.361 nan 8.360 nan 0.000 0.483 300 S N 1.146 116.913 115.700 0.111 0.000 4.069 300 S HA 0.362 4.832 4.470 0.000 0.000 0.192 300 S C -0.644 174.013 174.600 0.096 0.000 1.441 300 S CA 0.046 58.301 58.200 0.091 0.000 0.994 300 S CB -0.930 62.322 63.200 0.087 0.000 1.456 300 S HN 0.213 nan 8.310 nan 0.000 0.458 301 L N 3.088 124.358 121.223 0.077 0.000 2.472 301 L HA 0.439 4.779 4.340 0.000 0.000 0.260 301 L C -0.348 176.519 176.870 -0.005 0.000 0.963 301 L CA -1.134 53.730 54.840 0.040 0.000 0.829 301 L CB 1.982 44.098 42.059 0.095 0.000 1.348 301 L HN 0.378 nan 8.230 nan 0.000 0.408 302 N N 2.086 120.759 118.700 -0.045 0.000 2.381 302 N HA 0.289 5.029 4.740 0.000 0.000 0.254 302 N C -2.329 173.145 175.510 -0.061 0.000 1.264 302 N CA -1.644 51.374 53.050 -0.053 0.000 0.942 302 N CB 0.089 38.546 38.487 -0.051 0.000 1.190 302 N HN 0.175 nan 8.380 nan 0.000 0.495 303 P HA -0.189 nan 4.420 nan 0.000 0.216 303 P C 1.324 178.605 177.300 -0.031 0.000 1.150 303 P CA 1.656 64.723 63.100 -0.054 0.000 0.837 303 P CB 0.032 31.690 31.700 -0.070 0.000 0.786 304 Q N 0.390 120.172 119.800 -0.030 0.000 2.230 304 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 304 Q C 1.526 177.489 176.000 -0.062 0.000 0.963 304 Q CA 1.563 57.361 55.803 -0.008 0.000 0.866 304 Q CB -0.714 28.039 28.738 0.025 0.000 0.931 304 Q HN 0.277 nan 8.270 nan 0.000 0.452 305 K N 0.574 120.856 120.400 -0.197 0.000 2.243 305 K HA 0.186 4.506 4.320 0.000 0.000 0.201 305 K C 2.154 178.514 176.600 -0.400 0.000 1.051 305 K CA 0.679 56.648 56.287 -0.528 0.000 0.970 305 K CB 0.043 32.002 32.500 -0.902 0.000 0.755 305 K HN 0.249 nan 8.250 nan 0.000 0.465 306 A N 1.937 124.690 122.820 -0.112 0.000 2.019 306 A HA -0.172 4.148 4.320 0.000 0.000 0.219 306 A C 2.087 179.799 177.584 0.214 0.000 1.164 306 A CA 1.214 53.356 52.037 0.175 0.000 0.644 306 A CB -0.405 18.684 19.000 0.149 0.000 0.805 306 A HN 0.206 nan 8.150 nan 0.000 0.449 307 R N -0.247 120.312 120.500 0.099 0.000 2.090 307 R HA -0.061 4.279 4.340 0.000 0.000 0.228 307 R C 1.751 178.152 176.300 0.169 0.000 1.110 307 R CA 1.664 57.841 56.100 0.129 0.000 0.973 307 R CB -0.303 30.059 30.300 0.103 0.000 0.869 307 R HN 0.307 nan 8.270 nan 0.000 0.440 308 V N 1.525 121.540 119.914 0.169 0.000 2.358 308 V HA -0.221 3.899 4.120 0.000 0.000 0.246 308 V C 2.443 178.661 176.094 0.206 0.000 1.047 308 V CA 1.410 63.868 62.300 0.264 0.000 1.035 308 V CB -0.502 31.520 31.823 0.331 0.000 0.658 308 V HN 0.377 nan 8.190 nan 0.000 0.452 309 L N -0.611 120.735 121.223 0.204 0.000 2.083 309 L HA -0.154 4.187 4.340 0.000 0.000 0.209 309 L C 2.411 179.211 176.870 -0.118 0.000 1.083 309 L CA 1.590 56.418 54.840 -0.020 0.000 0.752 309 L CB -0.219 41.735 42.059 -0.174 0.000 0.899 309 L HN 0.360 nan 8.230 nan 0.000 0.433 310 L N -0.294 121.008 121.223 0.131 0.000 2.093 310 L HA -0.194 4.146 4.340 0.000 0.000 0.208 310 L C 2.389 179.307 176.870 0.081 0.000 1.085 310 L CA 1.677 56.633 54.840 0.193 0.000 0.755 310 L CB -0.371 41.870 42.059 0.303 0.000 0.904 310 L HN 0.194 nan 8.230 nan 0.000 0.435 311 M N -1.541 118.106 119.600 0.078 0.000 2.117 311 M HA -0.237 4.243 4.480 0.000 0.000 0.262 311 M C 2.167 178.459 176.300 -0.013 0.000 1.065 311 M CA 1.742 57.084 55.300 0.070 0.000 1.114 311 M CB -0.459 32.222 32.600 0.133 0.000 1.361 311 M HN 0.234 nan 8.290 nan 0.000 0.408 312 L N -0.215 120.910 121.223 -0.163 0.000 1.976 312 L HA -0.191 4.149 4.340 0.000 0.000 0.209 312 L C 2.891 179.499 176.870 -0.436 0.000 1.071 312 L CA 1.347 55.886 54.840 -0.500 0.000 0.746 312 L CB -0.889 40.486 42.059 -1.140 0.000 0.890 312 L HN 0.320 nan 8.230 nan 0.000 0.432 313 A N -0.186 122.431 122.820 -0.339 0.000 1.903 313 A HA -0.257 4.063 4.320 0.000 0.000 0.219 313 A C 2.070 179.719 177.584 0.109 0.000 1.191 313 A CA 1.853 53.914 52.037 0.040 0.000 0.638 313 A CB -0.824 18.231 19.000 0.092 0.000 0.823 313 A HN 0.310 nan 8.150 nan 0.000 0.451 314 L N 0.560 121.823 121.223 0.066 0.000 2.353 314 L HA -0.097 4.243 4.340 0.000 0.000 0.220 314 L C 2.703 179.620 176.870 0.080 0.000 1.133 314 L CA 2.220 57.108 54.840 0.081 0.000 0.798 314 L CB -1.161 40.942 42.059 0.072 0.000 0.922 314 L HN 0.704 nan 8.230 nan 0.000 0.445 315 T N -5.382 109.218 114.554 0.078 0.000 3.085 315 T HA -0.071 4.279 4.350 0.000 0.000 0.263 315 T C 1.841 176.609 174.700 0.114 0.000 1.127 315 T CA 0.801 62.956 62.100 0.091 0.000 1.103 315 T CB 0.144 69.069 68.868 0.094 0.000 0.921 315 T HN 0.260 nan 8.240 nan 0.000 0.510 316 K N -0.333 120.153 120.400 0.143 0.000 2.312 316 K HA 0.262 4.583 4.320 0.000 0.000 0.206 316 K C 0.619 177.282 176.600 0.105 0.000 1.121 316 K CA 0.339 56.705 56.287 0.132 0.000 0.923 316 K CB 0.894 33.501 32.500 0.178 0.000 1.162 316 K HN 0.202 nan 8.250 nan 0.000 0.478 317 T N -1.375 113.249 114.554 0.118 0.000 2.896 317 T HA 0.306 4.656 4.350 0.000 0.000 0.297 317 T C -0.411 174.349 174.700 0.100 0.000 1.108 317 T CA -0.597 61.564 62.100 0.101 0.000 1.004 317 T CB 1.901 70.832 68.868 0.104 0.000 1.159 317 T HN -0.061 nan 8.240 nan 0.000 0.499 318 S N 1.292 117.044 115.700 0.086 0.000 2.666 318 S HA 0.207 4.677 4.470 0.000 0.000 0.239 318 S C -0.036 174.615 174.600 0.085 0.000 1.031 318 S CA -0.411 57.840 58.200 0.084 0.000 1.015 318 S CB 0.196 63.437 63.200 0.067 0.000 0.981 318 S HN 0.839 nan 8.310 nan 0.000 0.547 319 D N 2.049 122.499 120.400 0.084 0.000 2.417 319 D HA 0.101 4.741 4.640 0.000 0.000 0.250 319 D C 1.287 177.644 176.300 0.095 0.000 1.166 319 D CA 0.021 54.068 54.000 0.078 0.000 0.881 319 D CB 0.600 41.442 40.800 0.069 0.000 1.164 319 D HN -0.024 nan 8.370 nan 0.000 0.467 320 R N 3.325 123.876 120.500 0.086 0.000 2.073 320 R HA -0.180 4.160 4.340 0.000 0.000 0.234 320 R C 1.749 178.111 176.300 0.103 0.000 1.134 320 R CA 1.460 57.618 56.100 0.097 0.000 0.952 320 R CB -0.053 30.294 30.300 0.078 0.000 0.850 320 R HN 0.741 nan 8.270 nan 0.000 0.433 321 E N -0.145 120.105 120.200 0.083 0.000 2.051 321 E HA -0.200 4.150 4.350 0.000 0.000 0.192 321 E C 1.754 178.416 176.600 0.102 0.000 0.991 321 E CA 1.308 57.756 56.400 0.081 0.000 0.799 321 E CB -0.104 29.631 29.700 0.058 0.000 0.748 321 E HN 0.442 nan 8.360 nan 0.000 0.449 322 A N 1.243 124.124 122.820 0.102 0.000 1.902 322 A HA -0.146 4.174 4.320 0.000 0.000 0.217 322 A C 2.199 179.880 177.584 0.161 0.000 1.181 322 A CA 1.310 53.415 52.037 0.114 0.000 0.623 322 A CB -0.611 18.449 19.000 0.099 0.000 0.818 322 A HN 0.344 nan 8.150 nan 0.000 0.443 323 I N -0.739 119.942 120.570 0.185 0.000 2.394 323 I HA -0.250 3.920 4.170 0.000 0.000 0.251 323 I C 2.711 179.046 176.117 0.363 0.000 1.136 323 I CA 1.645 63.105 61.300 0.268 0.000 1.425 323 I CB -0.229 37.929 38.000 0.262 0.000 1.079 323 I HN 0.422 nan 8.210 nan 0.000 0.425 324 Q N 1.693 121.651 119.800 0.264 0.000 2.079 324 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 324 Q C 2.172 178.327 176.000 0.259 0.000 0.974 324 Q CA 1.686 57.646 55.803 0.262 0.000 0.840 324 Q CB -0.248 28.584 28.738 0.157 0.000 0.898 324 Q HN 0.228 nan 8.270 nan 0.000 0.430 325 K N 0.140 120.655 120.400 0.192 0.000 2.097 325 K HA -0.117 4.203 4.320 0.000 0.000 0.206 325 K C 1.900 178.609 176.600 0.182 0.000 1.049 325 K CA 1.382 57.759 56.287 0.151 0.000 0.933 325 K CB -0.223 32.340 32.500 0.106 0.000 0.717 325 K HN 0.388 nan 8.250 nan 0.000 0.442 326 I N 0.149 120.856 120.570 0.228 0.000 2.394 326 I HA -0.229 3.941 4.170 0.000 0.000 0.251 326 I C 1.866 178.104 176.117 0.201 0.000 1.136 326 I CA 1.010 62.473 61.300 0.271 0.000 1.425 326 I CB -0.244 37.885 38.000 0.215 0.000 1.079 326 I HN 0.033 nan 8.210 nan 0.000 0.425 327 F N 0.630 120.719 119.950 0.231 0.000 2.367 327 F HA -0.082 4.445 4.527 0.000 0.000 0.298 327 F C 2.538 178.438 175.800 0.166 0.000 1.094 327 F CA 0.965 59.084 58.000 0.198 0.000 1.409 327 F CB -0.194 38.889 39.000 0.138 0.000 1.064 327 F HN -0.087 nan 8.300 nan 0.000 0.528 328 S N -1.423 114.436 115.700 0.266 0.000 2.562 328 S HA -0.027 4.443 4.470 0.000 0.000 0.221 328 S C 1.746 176.400 174.600 0.091 0.000 0.975 328 S CA 1.053 59.352 58.200 0.166 0.000 0.918 328 S CB -0.105 63.173 63.200 0.130 0.000 0.772 328 S HN 0.310 nan 8.310 nan 0.000 0.531 329 T N 0.099 114.694 114.554 0.068 0.000 3.071 329 T HA 0.271 4.622 4.350 0.000 0.000 0.239 329 T C 0.288 174.884 174.700 -0.174 0.000 0.997 329 T CA 0.293 62.332 62.100 -0.101 0.000 1.134 329 T CB -0.034 68.692 68.868 -0.237 0.000 0.928 329 T HN 0.223 nan 8.240 nan 0.000 0.453 330 Y N 0.000 120.319 120.300 0.032 0.000 2.660 330 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 330 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 330 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 330 Y HN 0.000 nan 8.280 nan 0.000 0.758