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 1oxp_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.471 174.600 -0.216 0.000 1.055 3 S CA 0.000 58.132 58.200 -0.114 0.000 1.107 3 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 4 S N 1.492 117.064 115.700 -0.213 0.000 2.745 4 S HA 0.548 5.018 4.470 0.000 0.000 0.292 4 S C 0.595 174.951 174.600 -0.406 0.000 1.127 4 S CA -0.690 57.303 58.200 -0.344 0.000 1.007 4 S CB 0.472 63.585 63.200 -0.145 0.000 1.165 4 S HN 0.798 nan 8.310 nan 0.000 0.544 5 W N -0.071 120.956 121.300 -0.455 0.000 2.381 5 W HA 0.008 4.668 4.660 0.000 0.000 0.301 5 W C 0.811 176.912 176.519 -0.696 0.000 1.205 5 W CA 0.255 57.083 57.345 -0.863 0.000 1.285 5 W CB -0.121 28.357 29.460 -1.638 0.000 1.133 5 W HN 0.678 nan 8.180 nan 0.000 0.521 6 W N 0.289 121.760 121.300 0.285 0.000 3.015 6 W HA 0.234 4.894 4.660 -0.000 0.000 0.429 6 W C 1.944 178.446 176.519 -0.028 0.000 0.976 6 W CA 0.169 57.536 57.345 0.038 0.000 2.086 6 W CB -0.737 28.737 29.460 0.024 0.000 1.125 6 W HN -0.226 nan 8.180 nan 0.000 0.721 7 S N -0.215 115.600 115.700 0.191 0.000 2.428 7 S HA -0.256 4.214 4.470 0.000 0.000 0.230 7 S C 1.455 176.135 174.600 0.134 0.000 1.014 7 S CA 1.578 59.858 58.200 0.134 0.000 0.957 7 S CB -0.794 62.456 63.200 0.085 0.000 0.784 7 S HN 0.641 nan 8.310 nan 0.000 0.499 8 H N 0.022 119.157 119.070 0.109 0.000 2.548 8 H HA 0.454 5.010 4.556 -0.000 0.000 0.268 8 H C 0.166 175.560 175.328 0.111 0.000 0.975 8 H CA 0.071 56.176 56.048 0.094 0.000 1.195 8 H CB -0.416 29.397 29.762 0.084 0.000 1.397 8 H HN 0.216 nan 8.280 nan 0.000 0.572 9 V N 2.896 122.649 119.914 -0.268 0.000 2.415 9 V HA 0.032 4.152 4.120 0.000 0.000 0.267 9 V C 0.155 176.227 176.094 -0.037 0.000 1.042 9 V CA -0.090 62.118 62.300 -0.154 0.000 1.000 9 V CB 0.384 32.122 31.823 -0.141 0.000 1.015 9 V HN 0.479 nan 8.190 nan 0.000 0.478 10 E N 3.416 123.611 120.200 -0.009 0.000 2.280 10 E HA 0.444 4.794 4.350 0.000 0.000 0.261 10 E C -0.256 176.341 176.600 -0.006 0.000 1.088 10 E CA -1.094 55.309 56.400 0.005 0.000 0.915 10 E CB 0.846 30.557 29.700 0.017 0.000 1.141 10 E HN 0.550 nan 8.360 nan 0.000 0.433 11 M N 1.860 121.460 119.600 -0.001 0.000 2.350 11 M HA 0.195 4.675 4.480 0.000 0.000 0.338 11 M C -0.217 176.080 176.300 -0.005 0.000 1.559 11 M CA 0.224 55.522 55.300 -0.004 0.000 1.217 11 M CB 0.065 32.665 32.600 0.001 0.000 1.808 11 M HN 0.495 nan 8.290 nan 0.000 0.458 12 G N 5.662 114.454 108.800 -0.012 0.000 2.425 12 G HA2 0.654 4.614 3.960 0.000 0.000 0.302 12 G HA3 0.654 4.614 3.960 0.000 0.000 0.302 12 G C -2.542 172.351 174.900 -0.010 0.000 1.159 12 G CA -1.124 43.969 45.100 -0.012 0.000 0.865 12 G HN 0.588 nan 8.290 nan 0.000 0.515 13 P HA 0.350 nan 4.420 nan 0.000 0.274 13 P C -2.349 174.948 177.300 -0.006 0.000 1.246 13 P CA -1.047 62.051 63.100 -0.005 0.000 0.795 13 P CB -0.102 31.596 31.700 -0.004 0.000 1.006 14 P HA 0.193 nan 4.420 nan 0.000 0.274 14 P C -0.639 176.660 177.300 -0.001 0.000 1.237 14 P CA -0.219 62.883 63.100 0.003 0.000 0.793 14 P CB 0.128 31.836 31.700 0.014 0.000 0.977 15 D N 1.604 122.003 120.400 -0.003 0.000 2.487 15 D HA -0.006 4.634 4.640 0.000 0.000 0.243 15 D C -1.343 174.957 176.300 0.000 0.000 1.154 15 D CA -0.960 53.034 54.000 -0.011 0.000 0.876 15 D CB 0.340 41.132 40.800 -0.012 0.000 1.161 15 D HN 0.162 nan 8.370 nan 0.000 0.478 16 P HA -0.205 nan 4.420 nan 0.000 0.217 16 P C 0.873 178.182 177.300 0.015 0.000 1.158 16 P CA 1.434 64.528 63.100 -0.009 0.000 0.887 16 P CB 0.179 31.853 31.700 -0.044 0.000 0.792 17 I N -3.002 117.580 120.570 0.019 0.000 2.726 17 I HA -0.072 4.098 4.170 0.000 0.000 0.243 17 I C 2.074 178.231 176.117 0.066 0.000 1.082 17 I CA 0.245 61.580 61.300 0.057 0.000 1.447 17 I CB -0.741 37.319 38.000 0.099 0.000 1.250 17 I HN -0.192 nan 8.210 nan 0.000 0.453 18 L N 1.474 122.733 121.223 0.058 0.000 2.043 18 L HA -0.155 4.185 4.340 0.000 0.000 0.212 18 L C 2.486 179.382 176.870 0.043 0.000 1.075 18 L CA 2.209 57.081 54.840 0.053 0.000 0.752 18 L CB -1.535 40.551 42.059 0.045 0.000 0.891 18 L HN 0.302 nan 8.230 nan 0.000 0.432 19 G N -1.615 107.206 108.800 0.036 0.000 2.462 19 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 19 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 19 G C 1.584 176.521 174.900 0.062 0.000 1.121 19 G CA 1.021 46.145 45.100 0.039 0.000 0.758 19 G HN 0.342 nan 8.290 nan 0.000 0.559 20 V N 0.889 120.851 119.914 0.079 0.000 2.515 20 V HA -0.144 3.976 4.120 0.000 0.000 0.250 20 V C 3.043 179.187 176.094 0.084 0.000 1.058 20 V CA 2.170 64.540 62.300 0.117 0.000 1.064 20 V CB -0.840 31.068 31.823 0.141 0.000 0.675 20 V HN 0.372 nan 8.190 nan 0.000 0.461 21 T N -0.512 114.075 114.554 0.055 0.000 2.867 21 T HA -0.165 4.185 4.350 0.000 0.000 0.268 21 T C 1.748 176.498 174.700 0.083 0.000 1.057 21 T CA 1.369 63.507 62.100 0.062 0.000 1.136 21 T CB -0.155 68.737 68.868 0.039 0.000 0.874 21 T HN 0.575 nan 8.240 nan 0.000 0.466 22 E N 1.220 121.447 120.200 0.045 0.000 2.021 22 E HA -0.169 4.181 4.350 0.000 0.000 0.200 22 E C 2.579 179.169 176.600 -0.017 0.000 1.015 22 E CA 1.296 57.707 56.400 0.019 0.000 0.824 22 E CB -0.279 29.432 29.700 0.019 0.000 0.762 22 E HN 0.481 nan 8.360 nan 0.000 0.454 23 A N 0.654 123.465 122.820 -0.016 0.000 1.933 23 A HA -0.202 4.118 4.320 0.000 0.000 0.218 23 A C 1.995 179.410 177.584 -0.282 0.000 1.175 23 A CA 1.329 53.341 52.037 -0.042 0.000 0.628 23 A CB -0.769 18.288 19.000 0.096 0.000 0.814 23 A HN 0.400 nan 8.150 nan 0.000 0.444 24 F N 0.866 120.460 119.950 -0.593 0.000 2.075 24 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 24 F C 2.103 177.646 175.800 -0.429 0.000 1.113 24 F CA 2.191 59.629 58.000 -0.938 0.000 1.218 24 F CB -0.322 38.289 39.000 -0.649 0.000 0.984 24 F HN 0.120 nan 8.300 nan 0.000 0.472 25 K N 0.200 120.435 120.400 -0.274 0.000 2.034 25 K HA -0.253 4.067 4.320 0.000 0.000 0.214 25 K C 2.205 178.602 176.600 -0.339 0.000 1.051 25 K CA 2.138 58.241 56.287 -0.307 0.000 0.931 25 K CB -0.420 32.031 32.500 -0.082 0.000 0.715 25 K HN 0.285 nan 8.250 nan 0.000 0.446 26 R N 1.076 121.437 120.500 -0.231 0.000 2.200 26 R HA -0.073 4.267 4.340 0.000 0.000 0.234 26 R C 0.650 176.855 176.300 -0.158 0.000 1.127 26 R CA 0.497 56.502 56.100 -0.158 0.000 0.989 26 R CB -0.293 29.948 30.300 -0.098 0.000 0.869 26 R HN 0.312 nan 8.270 nan 0.000 0.459 27 D N 0.166 120.429 120.400 -0.227 0.000 2.414 27 D HA -0.050 4.590 4.640 0.000 0.000 0.242 27 D C 0.934 177.156 176.300 -0.130 0.000 1.129 27 D CA 0.535 54.459 54.000 -0.126 0.000 0.885 27 D CB 1.424 42.179 40.800 -0.074 0.000 1.198 27 D HN 0.122 nan 8.370 nan 0.000 0.437 28 T N 0.528 115.046 114.554 -0.059 0.000 3.086 28 T HA 0.007 4.357 4.350 0.000 0.000 0.250 28 T C 0.787 175.463 174.700 -0.039 0.000 1.074 28 T CA -0.537 61.529 62.100 -0.058 0.000 0.988 28 T CB 0.025 68.870 68.868 -0.038 0.000 0.988 28 T HN 0.167 nan 8.240 nan 0.000 0.530 29 N N 2.633 121.325 118.700 -0.013 0.000 2.468 29 N HA 0.066 4.806 4.740 0.000 0.000 0.265 29 N C 1.396 176.897 175.510 -0.014 0.000 1.199 29 N CA 0.491 53.546 53.050 0.009 0.000 0.928 29 N CB 1.474 39.999 38.487 0.063 0.000 1.059 29 N HN 0.454 nan 8.380 nan 0.000 0.467 30 S N 3.142 118.827 115.700 -0.025 0.000 2.474 30 S HA -0.030 4.440 4.470 0.000 0.000 0.235 30 S C 0.912 175.480 174.600 -0.053 0.000 0.997 30 S CA 0.854 59.030 58.200 -0.039 0.000 0.949 30 S CB -0.005 63.172 63.200 -0.037 0.000 0.766 30 S HN 0.613 nan 8.310 nan 0.000 0.517 31 K N 1.638 121.994 120.400 -0.073 0.000 2.387 31 K HA 0.135 4.455 4.320 0.000 0.000 0.198 31 K C 0.222 176.802 176.600 -0.032 0.000 1.022 31 K CA -0.182 55.996 56.287 -0.182 0.000 1.128 31 K CB 0.210 32.492 32.500 -0.364 0.000 0.853 31 K HN 0.632 nan 8.250 nan 0.000 0.523 32 K N 0.923 121.391 120.400 0.113 0.000 2.380 32 K HA 0.168 4.488 4.320 0.000 0.000 0.267 32 K C -0.257 176.601 176.600 0.430 0.000 0.990 32 K CA 0.274 56.758 56.287 0.328 0.000 0.946 32 K CB 0.627 33.291 32.500 0.272 0.000 0.937 32 K HN -0.123 nan 8.250 nan 0.000 0.491 33 M N 1.918 121.839 119.600 0.535 0.000 2.324 33 M HA 0.169 4.649 4.480 0.000 0.000 0.288 33 M C -1.282 175.135 176.300 0.195 0.000 1.097 33 M CA -0.412 55.077 55.300 0.314 0.000 0.928 33 M CB 2.536 35.270 32.600 0.223 0.000 1.648 33 M HN 0.795 nan 8.290 nan 0.000 0.460 34 N N 3.646 122.151 118.700 -0.325 0.000 2.609 34 N HA 0.426 5.166 4.740 0.000 0.000 0.234 34 N C -0.600 174.771 175.510 -0.233 0.000 1.001 34 N CA -0.252 52.430 53.050 -0.615 0.000 0.926 34 N CB 0.698 38.243 38.487 -1.569 0.000 1.130 34 N HN 0.676 nan 8.380 nan 0.000 0.510 35 L N 2.778 123.979 121.223 -0.036 0.000 2.928 35 L HA 0.344 4.684 4.340 0.000 0.000 0.246 35 L C 1.790 178.706 176.870 0.077 0.000 1.239 35 L CA -0.317 54.538 54.840 0.026 0.000 1.035 35 L CB 0.310 42.400 42.059 0.052 0.000 1.360 35 L HN 0.610 nan 8.230 nan 0.000 0.529 36 G N 0.523 109.349 108.800 0.042 0.000 2.496 36 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 36 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 36 G C 0.663 175.638 174.900 0.126 0.000 1.234 36 G CA 0.567 45.717 45.100 0.082 0.000 0.807 36 G HN 0.113 nan 8.290 nan 0.000 0.543 37 V N 0.538 120.523 119.914 0.119 0.000 2.716 37 V HA 0.728 4.848 4.120 0.000 0.000 0.304 37 V C 0.789 177.048 176.094 0.274 0.000 1.053 37 V CA -0.244 62.176 62.300 0.200 0.000 0.984 37 V CB 1.299 33.202 31.823 0.133 0.000 1.021 37 V HN 0.430 nan 8.190 nan 0.000 0.467 38 G N 4.870 113.937 108.800 0.446 0.000 2.661 38 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 38 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 38 G C -0.027 174.953 174.900 0.133 0.000 0.781 38 G CA 0.370 45.592 45.100 0.205 0.000 1.860 38 G HN 1.584 nan 8.290 nan 0.000 0.512 39 A N 2.967 125.814 122.820 0.045 0.000 2.375 39 A HA 0.572 4.892 4.320 0.000 0.000 0.295 39 A C -0.998 176.606 177.584 0.034 0.000 1.066 39 A CA -0.779 51.254 52.037 -0.006 0.000 0.722 39 A CB 1.055 19.879 19.000 -0.292 0.000 1.206 39 A HN 0.642 nan 8.150 nan 0.000 0.435 40 Y N 3.142 123.485 120.300 0.072 0.000 2.425 40 Y HA 0.461 5.011 4.550 -0.000 0.000 0.331 40 Y C 0.320 176.276 175.900 0.093 0.000 1.157 40 Y CA 0.568 58.733 58.100 0.107 0.000 1.372 40 Y CB 0.545 39.159 38.460 0.256 0.000 1.253 40 Y HN 0.606 nan 8.280 nan 0.000 0.536 41 R N 4.661 124.841 120.500 -0.534 0.000 2.670 41 R HA 0.198 4.538 4.340 0.000 0.000 0.289 41 R C -0.535 175.331 176.300 -0.724 0.000 0.965 41 R CA -0.891 54.974 56.100 -0.391 0.000 0.899 41 R CB 1.213 31.355 30.300 -0.262 0.000 1.173 41 R HN 0.890 nan 8.270 nan 0.000 0.456 42 D N -0.183 119.984 120.400 -0.388 0.000 2.356 42 D HA -0.078 4.562 4.640 0.000 0.000 0.258 42 D C 0.018 176.133 176.300 -0.309 0.000 1.279 42 D CA -0.272 53.460 54.000 -0.448 0.000 1.016 42 D CB 0.413 40.977 40.800 -0.395 0.000 1.107 42 D HN 0.432 nan 8.370 nan 0.000 0.544 43 D N -1.848 118.427 120.400 -0.210 0.000 2.395 43 D HA 0.055 4.695 4.640 0.000 0.000 0.250 43 D C -0.000 176.249 176.300 -0.085 0.000 1.203 43 D CA 0.111 54.033 54.000 -0.129 0.000 0.872 43 D CB -0.248 40.499 40.800 -0.089 0.000 0.941 43 D HN 0.187 nan 8.370 nan 0.000 0.504 44 N N -0.722 117.927 118.700 -0.084 0.000 2.113 44 N HA 0.130 4.870 4.740 0.000 0.000 0.223 44 N C 0.555 176.034 175.510 -0.051 0.000 1.310 44 N CA 0.531 53.552 53.050 -0.049 0.000 0.896 44 N CB 1.144 39.613 38.487 -0.030 0.000 1.097 44 N HN 0.117 nan 8.380 nan 0.000 0.507 45 G N 1.789 110.536 108.800 -0.088 0.000 2.370 45 G HA2 -0.271 3.689 3.960 0.000 0.000 0.295 45 G HA3 -0.271 3.689 3.960 0.000 0.000 0.295 45 G C -0.250 174.616 174.900 -0.055 0.000 1.045 45 G CA 0.411 45.453 45.100 -0.097 0.000 1.199 45 G HN 0.165 nan 8.290 nan 0.000 0.513 46 K N 0.406 120.777 120.400 -0.048 0.000 2.324 46 K HA 0.671 4.991 4.320 0.000 0.000 0.253 46 K C -2.408 174.214 176.600 0.037 0.000 0.932 46 K CA -2.372 53.920 56.287 0.008 0.000 0.799 46 K CB 2.042 34.562 32.500 0.033 0.000 1.154 46 K HN 0.040 nan 8.250 nan 0.000 0.425 47 P HA -0.029 nan 4.420 nan 0.000 0.268 47 P C -1.408 176.021 177.300 0.214 0.000 1.204 47 P CA -0.005 63.148 63.100 0.088 0.000 0.768 47 P CB 0.190 31.906 31.700 0.025 0.000 0.842 48 Y N 3.815 124.192 120.300 0.128 0.000 2.335 48 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 48 Y C -0.921 175.118 175.900 0.231 0.000 0.977 48 Y CA -1.087 57.131 58.100 0.197 0.000 1.114 48 Y CB 1.205 39.853 38.460 0.313 0.000 1.182 48 Y HN 0.062 nan 8.280 nan 0.000 0.463 49 V N 7.758 127.587 119.914 -0.141 0.000 2.328 49 V HA 0.225 4.345 4.120 0.000 0.000 0.278 49 V C -0.452 175.371 176.094 -0.453 0.000 1.021 49 V CA -0.943 61.249 62.300 -0.180 0.000 0.838 49 V CB 0.615 32.411 31.823 -0.045 0.000 0.999 49 V HN 0.548 nan 8.190 nan 0.000 0.447 50 L N 4.489 125.458 121.223 -0.423 0.000 2.506 50 L HA 0.122 4.462 4.340 0.000 0.000 0.281 50 L C 1.873 178.644 176.870 -0.165 0.000 1.228 50 L CA 0.663 55.285 54.840 -0.362 0.000 0.850 50 L CB -0.414 41.577 42.059 -0.115 0.000 1.110 50 L HN 0.533 nan 8.230 nan 0.000 0.496 51 N N 1.197 119.841 118.700 -0.093 0.000 2.036 51 N HA -0.187 4.553 4.740 0.000 0.000 0.195 51 N C 1.749 177.260 175.510 0.001 0.000 1.037 51 N CA 2.025 55.070 53.050 -0.008 0.000 0.855 51 N CB -0.092 38.425 38.487 0.050 0.000 1.033 51 N HN 0.938 nan 8.380 nan 0.000 0.423 52 C N -0.334 118.978 119.300 0.021 0.000 2.422 52 C HA 0.063 4.523 4.460 0.000 0.000 0.279 52 C C 2.778 177.754 174.990 -0.023 0.000 1.305 52 C CA -0.062 58.968 59.018 0.021 0.000 1.757 52 C CB -1.256 26.524 27.740 0.066 0.000 1.962 52 C HN 0.110 nan 8.230 nan 0.000 0.499 53 V N 1.440 121.329 119.914 -0.043 0.000 2.307 53 V HA -0.150 3.970 4.120 0.000 0.000 0.245 53 V C 3.095 179.159 176.094 -0.049 0.000 1.045 53 V CA 1.904 64.165 62.300 -0.064 0.000 1.024 53 V CB -0.757 31.025 31.823 -0.069 0.000 0.651 53 V HN 0.407 nan 8.190 nan 0.000 0.449 54 R N 0.945 121.421 120.500 -0.040 0.000 2.117 54 R HA -0.153 4.187 4.340 0.000 0.000 0.243 54 R C 2.175 178.464 176.300 -0.019 0.000 1.143 54 R CA 1.486 57.570 56.100 -0.026 0.000 0.968 54 R CB -0.577 29.713 30.300 -0.017 0.000 0.863 54 R HN 0.601 nan 8.270 nan 0.000 0.444 55 K N -0.362 120.028 120.400 -0.017 0.000 2.167 55 K HA 0.116 4.436 4.320 0.000 0.000 0.203 55 K C 2.093 178.679 176.600 -0.023 0.000 1.052 55 K CA 0.969 57.248 56.287 -0.013 0.000 0.956 55 K CB -0.045 32.453 32.500 -0.004 0.000 0.735 55 K HN 0.058 nan 8.250 nan 0.000 0.451 56 A N 2.505 125.304 122.820 -0.036 0.000 1.902 56 A HA -0.193 4.127 4.320 0.000 0.000 0.217 56 A C 1.975 179.531 177.584 -0.045 0.000 1.181 56 A CA 1.392 53.400 52.037 -0.050 0.000 0.623 56 A CB -0.369 18.585 19.000 -0.077 0.000 0.818 56 A HN 0.323 nan 8.150 nan 0.000 0.443 57 E N -0.055 120.119 120.200 -0.042 0.000 2.110 57 E HA -0.118 4.232 4.350 0.000 0.000 0.193 57 E C 2.269 178.853 176.600 -0.027 0.000 0.988 57 E CA 0.884 57.262 56.400 -0.037 0.000 0.804 57 E CB -0.325 29.357 29.700 -0.031 0.000 0.745 57 E HN 0.625 nan 8.360 nan 0.000 0.458 58 A N 1.495 124.302 122.820 -0.022 0.000 1.902 58 A HA -0.198 4.122 4.320 0.000 0.000 0.217 58 A C 2.206 179.780 177.584 -0.016 0.000 1.181 58 A CA 1.538 53.566 52.037 -0.016 0.000 0.623 58 A CB -0.492 18.502 19.000 -0.011 0.000 0.818 58 A HN 0.148 nan 8.150 nan 0.000 0.443 59 M N -1.019 118.569 119.600 -0.019 0.000 2.254 59 M HA 0.021 4.501 4.480 0.000 0.000 0.265 59 M C 1.969 178.257 176.300 -0.021 0.000 1.066 59 M CA 1.178 56.467 55.300 -0.018 0.000 1.123 59 M CB -0.485 32.103 32.600 -0.019 0.000 1.388 59 M HN 0.334 nan 8.290 nan 0.000 0.425 60 I N 0.501 121.055 120.570 -0.026 0.000 2.353 60 I HA -0.172 3.998 4.170 0.000 0.000 0.248 60 I C 2.807 178.910 176.117 -0.023 0.000 1.119 60 I CA 0.920 62.204 61.300 -0.028 0.000 1.417 60 I CB -0.464 37.514 38.000 -0.036 0.000 1.078 60 I HN 0.229 nan 8.210 nan 0.000 0.421 61 A N 0.887 123.694 122.820 -0.022 0.000 1.845 61 A HA -0.197 4.123 4.320 0.000 0.000 0.215 61 A C 2.548 180.123 177.584 -0.015 0.000 1.195 61 A CA 2.001 54.027 52.037 -0.018 0.000 0.616 61 A CB -1.060 17.930 19.000 -0.016 0.000 0.832 61 A HN 0.401 nan 8.150 nan 0.000 0.443 62 A N -0.481 122.331 122.820 -0.014 0.000 1.940 62 A HA -0.190 4.130 4.320 0.000 0.000 0.219 62 A C 2.105 179.682 177.584 -0.012 0.000 1.176 62 A CA 1.982 54.012 52.037 -0.011 0.000 0.631 62 A CB -0.460 18.534 19.000 -0.010 0.000 0.814 62 A HN 0.560 nan 8.150 nan 0.000 0.446 63 K N -0.995 119.397 120.400 -0.014 0.000 2.148 63 K HA -0.069 4.251 4.320 0.000 0.000 0.204 63 K C -0.014 176.578 176.600 -0.014 0.000 1.050 63 K CA 0.807 57.086 56.287 -0.014 0.000 0.942 63 K CB -0.055 32.436 32.500 -0.015 0.000 0.724 63 K HN 0.291 nan 8.250 nan 0.000 0.446 67 D N 0.966 121.353 120.400 -0.023 0.000 2.398 67 D HA 0.288 4.928 4.640 0.000 0.000 0.247 67 D C -0.282 176.000 176.300 -0.030 0.000 1.227 67 D CA -0.181 53.802 54.000 -0.028 0.000 0.980 67 D CB 0.994 41.778 40.800 -0.027 0.000 1.106 67 D HN 0.621 nan 8.370 nan 0.000 0.493 68 K N -0.910 119.466 120.400 -0.040 0.000 2.592 68 K HA 0.101 4.421 4.320 0.000 0.000 0.203 68 K C -0.479 176.087 176.600 -0.057 0.000 1.070 68 K CA -0.440 55.822 56.287 -0.042 0.000 1.062 68 K CB 0.575 33.044 32.500 -0.051 0.000 0.814 68 K HN 0.323 nan 8.250 nan 0.000 0.502 69 E N 0.542 120.711 120.200 -0.052 0.000 2.398 69 E HA -0.046 4.304 4.350 0.000 0.000 0.263 69 E C -0.229 176.396 176.600 0.043 0.000 1.046 69 E CA 0.065 56.430 56.400 -0.059 0.000 0.908 69 E CB 0.249 29.934 29.700 -0.026 0.000 0.963 69 E HN 0.006 nan 8.360 nan 0.000 0.431 70 Y N 0.951 121.250 120.300 -0.003 0.000 2.811 70 Y HA -0.097 4.453 4.550 0.000 0.000 0.334 70 Y C 0.730 176.631 175.900 0.002 0.000 1.247 70 Y CA 0.175 58.276 58.100 0.002 0.000 1.526 70 Y CB -0.139 38.324 38.460 0.005 0.000 1.284 70 Y HN 0.314 nan 8.280 nan 0.000 0.586 71 L N 6.310 127.631 121.223 0.163 0.000 2.379 71 L HA 0.470 4.810 4.340 0.000 0.000 0.269 71 L C -1.874 175.029 176.870 0.055 0.000 1.084 71 L CA -2.037 52.851 54.840 0.081 0.000 0.802 71 L CB 0.350 42.441 42.059 0.053 0.000 1.175 71 L HN 0.470 nan 8.230 nan 0.000 0.448 72 P HA 0.100 nan 4.420 nan 0.000 0.270 72 P C 1.045 178.354 177.300 0.014 0.000 1.227 72 P CA 0.025 63.138 63.100 0.021 0.000 0.788 72 P CB 0.513 32.226 31.700 0.022 0.000 0.926 73 I N 0.280 120.845 120.570 -0.009 0.000 2.286 73 I HA -0.252 3.918 4.170 0.000 0.000 0.248 73 I C 2.020 178.146 176.117 0.015 0.000 1.115 73 I CA 1.923 63.207 61.300 -0.026 0.000 1.392 73 I CB -0.550 37.416 38.000 -0.055 0.000 1.065 73 I HN 0.336 nan 8.210 nan 0.000 0.418 74 A N 0.328 123.167 122.820 0.031 0.000 2.238 74 A HA 0.448 4.768 4.320 0.000 0.000 0.208 74 A C 1.220 178.867 177.584 0.105 0.000 1.177 74 A CA 0.703 52.779 52.037 0.065 0.000 0.804 74 A CB -0.672 18.357 19.000 0.048 0.000 0.823 74 A HN 0.530 nan 8.150 nan 0.000 0.482 75 G N -1.243 107.611 108.800 0.089 0.000 2.610 75 G HA2 0.075 4.035 3.960 0.000 0.000 0.304 75 G HA3 0.075 4.035 3.960 0.000 0.000 0.304 75 G C -0.411 174.541 174.900 0.087 0.000 1.309 75 G CA -0.357 44.795 45.100 0.088 0.000 0.906 75 G HN 1.203 nan 8.290 nan 0.000 0.521 76 L N 1.491 122.763 121.223 0.082 0.000 2.565 76 L HA 0.581 4.921 4.340 0.000 0.000 0.275 76 L C 2.089 179.040 176.870 0.135 0.000 1.137 76 L CA 1.452 56.344 54.840 0.087 0.000 0.915 76 L CB 0.109 42.195 42.059 0.046 0.000 1.232 76 L HN 1.948 nan 8.230 nan 0.000 0.473 77 A N 3.612 126.486 122.820 0.090 0.000 1.929 77 A HA -0.314 4.006 4.320 0.000 0.000 0.221 77 A C 1.749 179.386 177.584 0.089 0.000 1.211 77 A CA 2.492 54.575 52.037 0.078 0.000 0.657 77 A CB -0.916 18.110 19.000 0.043 0.000 0.827 77 A HN 0.884 nan 8.150 nan 0.000 0.462 78 D N -1.645 118.805 120.400 0.084 0.000 2.144 78 D HA -0.115 4.525 4.640 0.000 0.000 0.199 78 D C 1.576 177.933 176.300 0.095 0.000 0.984 78 D CA 1.562 55.606 54.000 0.074 0.000 0.834 78 D CB -0.275 40.556 40.800 0.053 0.000 0.955 78 D HN 0.618 nan 8.370 nan 0.000 0.465 79 F N 0.835 120.766 119.950 -0.031 0.000 2.206 79 F HA -0.079 4.449 4.527 0.000 0.000 0.298 79 F C 2.239 178.033 175.800 -0.010 0.000 1.090 79 F CA 1.002 58.961 58.000 -0.068 0.000 1.323 79 F CB -0.620 38.313 39.000 -0.112 0.000 1.028 79 F HN -0.192 nan 8.300 nan 0.000 0.492 80 T N 1.029 115.630 114.554 0.077 0.000 2.635 80 T HA -0.249 4.101 4.350 0.000 0.000 0.267 80 T C 2.241 176.949 174.700 0.013 0.000 1.040 80 T CA 2.006 64.132 62.100 0.042 0.000 1.156 80 T CB -0.332 68.638 68.868 0.169 0.000 0.863 80 T HN 0.305 nan 8.240 nan 0.000 0.430 81 R N 0.151 120.698 120.500 0.079 0.000 2.066 81 R HA 0.044 4.384 4.340 0.000 0.000 0.232 81 R C 2.546 178.913 176.300 0.111 0.000 1.131 81 R CA 1.340 57.540 56.100 0.167 0.000 0.955 81 R CB -0.472 29.911 30.300 0.139 0.000 0.851 81 R HN 0.377 nan 8.270 nan 0.000 0.432 82 A N -0.109 122.703 122.820 -0.012 0.000 2.015 82 A HA -0.078 4.242 4.320 0.000 0.000 0.219 82 A C 2.080 179.571 177.584 -0.156 0.000 1.163 82 A CA 1.629 53.621 52.037 -0.076 0.000 0.646 82 A CB -0.194 18.737 19.000 -0.116 0.000 0.806 82 A HN 0.385 nan 8.150 nan 0.000 0.448 83 S N -0.430 115.127 115.700 -0.238 0.000 2.406 83 S HA 0.148 4.618 4.470 0.000 0.000 0.224 83 S C 2.329 176.818 174.600 -0.185 0.000 1.030 83 S CA 0.756 58.829 58.200 -0.213 0.000 0.958 83 S CB -0.326 62.668 63.200 -0.342 0.000 0.811 83 S HN 0.762 nan 8.310 nan 0.000 0.489 84 A N 1.844 124.556 122.820 -0.181 0.000 1.865 84 A HA -0.198 4.122 4.320 0.000 0.000 0.217 84 A C 2.011 179.361 177.584 -0.389 0.000 1.191 84 A CA 1.742 53.598 52.037 -0.301 0.000 0.623 84 A CB -0.746 17.991 19.000 -0.437 0.000 0.826 84 A HN 0.520 nan 8.150 nan 0.000 0.444 85 E N -0.880 119.087 120.200 -0.389 0.000 2.058 85 E HA -0.225 4.125 4.350 0.000 0.000 0.194 85 E C 1.981 178.315 176.600 -0.443 0.000 0.997 85 E CA 1.454 57.411 56.400 -0.737 0.000 0.801 85 E CB -0.219 29.172 29.700 -0.515 0.000 0.746 85 E HN 0.507 nan 8.360 nan 0.000 0.450 86 L N 0.430 121.505 121.223 -0.247 0.000 2.083 86 L HA -0.150 4.190 4.340 0.000 0.000 0.209 86 L C 2.117 178.885 176.870 -0.170 0.000 1.083 86 L CA 1.909 56.671 54.840 -0.130 0.000 0.752 86 L CB -0.343 41.715 42.059 -0.002 0.000 0.899 86 L HN 0.099 nan 8.230 nan 0.000 0.433 87 A N -0.678 122.012 122.820 -0.218 0.000 1.832 87 A HA -0.132 4.188 4.320 0.000 0.000 0.214 87 A C 1.995 179.419 177.584 -0.267 0.000 1.200 87 A CA 1.931 53.829 52.037 -0.232 0.000 0.610 87 A CB -0.834 18.022 19.000 -0.239 0.000 0.842 87 A HN 0.372 nan 8.150 nan 0.000 0.444 88 L N -1.401 119.629 121.223 -0.322 0.000 2.270 88 L HA 0.295 4.635 4.340 0.000 0.000 0.210 88 L C 1.312 177.991 176.870 -0.318 0.000 1.104 88 L CA 1.159 55.809 54.840 -0.318 0.000 0.804 88 L CB -1.502 40.366 42.059 -0.319 0.000 0.937 88 L HN 0.787 nan 8.230 nan 0.000 0.450 89 G N 0.019 108.592 108.800 -0.378 0.000 2.719 89 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 89 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 89 G C 0.565 175.207 174.900 -0.430 0.000 1.201 89 G CA 0.001 44.914 45.100 -0.311 0.000 0.768 89 G HN 0.406 nan 8.290 nan 0.000 0.629 90 E N 0.380 120.374 120.200 -0.343 0.000 2.347 90 E HA -0.111 4.239 4.350 0.000 0.000 0.196 90 E C 1.875 178.455 176.600 -0.032 0.000 1.008 90 E CA 1.353 57.593 56.400 -0.266 0.000 0.852 90 E CB -0.160 29.469 29.700 -0.119 0.000 0.783 90 E HN 0.737 nan 8.360 nan 0.000 0.505 91 N N 0.758 119.431 118.700 -0.045 0.000 2.333 91 N HA -0.090 4.650 4.740 0.000 0.000 0.178 91 N C 0.770 176.297 175.510 0.028 0.000 1.018 91 N CA 0.292 53.345 53.050 0.005 0.000 0.882 91 N CB -0.018 38.459 38.487 -0.017 0.000 0.984 91 N HN -0.054 nan 8.380 nan 0.000 0.434 92 S N 0.314 116.014 115.700 0.001 0.000 2.691 92 S HA -0.199 4.271 4.470 0.000 0.000 0.320 92 S C 1.219 175.859 174.600 0.067 0.000 1.241 92 S CA -0.034 58.173 58.200 0.011 0.000 1.028 92 S CB 0.294 63.481 63.200 -0.021 0.000 0.726 92 S HN 0.499 nan 8.310 nan 0.000 0.488 93 E N 4.180 124.401 120.200 0.034 0.000 2.051 93 E HA -0.090 4.260 4.350 0.000 0.000 0.189 93 E C 2.179 178.815 176.600 0.061 0.000 0.979 93 E CA 1.198 57.620 56.400 0.037 0.000 0.803 93 E CB -0.691 29.016 29.700 0.012 0.000 0.761 93 E HN 0.757 nan 8.360 nan 0.000 0.451 94 A N 1.281 124.136 122.820 0.058 0.000 1.881 94 A HA -0.256 4.064 4.320 0.000 0.000 0.219 94 A C 2.199 179.890 177.584 0.178 0.000 1.215 94 A CA 2.068 54.158 52.037 0.088 0.000 0.648 94 A CB -1.366 17.665 19.000 0.053 0.000 0.832 94 A HN 0.488 nan 8.150 nan 0.000 0.455 95 F N 0.157 120.108 119.950 0.002 0.000 2.113 95 F HA -0.105 4.422 4.527 0.000 0.000 0.297 95 F C 2.167 178.022 175.800 0.093 0.000 1.103 95 F CA 2.235 60.251 58.000 0.028 0.000 1.248 95 F CB -0.121 38.794 39.000 -0.142 0.000 0.999 95 F HN 0.057 nan 8.300 nan 0.000 0.475 96 K N 0.586 121.065 120.400 0.132 0.000 2.074 96 K HA -0.165 4.155 4.320 0.000 0.000 0.209 96 K C 2.375 178.959 176.600 -0.027 0.000 1.048 96 K CA 1.750 58.064 56.287 0.045 0.000 0.926 96 K CB -0.880 31.670 32.500 0.084 0.000 0.713 96 K HN 0.423 nan 8.250 nan 0.000 0.444 97 S N -1.632 114.062 115.700 -0.009 0.000 2.496 97 S HA 0.103 4.573 4.470 0.000 0.000 0.224 97 S C 1.391 175.958 174.600 -0.056 0.000 0.996 97 S CA 0.557 58.742 58.200 -0.024 0.000 0.927 97 S CB -0.014 63.185 63.200 -0.002 0.000 0.774 97 S HN 0.391 nan 8.310 nan 0.000 0.524 98 G N 2.184 110.947 108.800 -0.062 0.000 2.176 98 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 98 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 98 G C 0.271 175.077 174.900 -0.155 0.000 1.024 98 G CA 0.124 45.124 45.100 -0.167 0.000 0.755 98 G HN 0.704 nan 8.290 nan 0.000 0.507 99 R N -0.398 120.092 120.500 -0.017 0.000 2.752 99 R HA 0.497 4.837 4.340 0.000 0.000 0.279 99 R C 0.386 176.708 176.300 0.036 0.000 1.212 99 R CA 0.037 56.128 56.100 -0.016 0.000 1.169 99 R CB -0.633 29.670 30.300 0.005 0.000 1.286 99 R HN 0.779 nan 8.270 nan 0.000 0.564 100 Y N -2.890 117.366 120.300 -0.074 0.000 2.536 100 Y HA 0.759 5.309 4.550 0.000 0.000 0.347 100 Y C -1.006 174.838 175.900 -0.093 0.000 1.000 100 Y CA -2.096 55.955 58.100 -0.081 0.000 1.051 100 Y CB 1.698 40.123 38.460 -0.057 0.000 1.259 100 Y HN -0.178 nan 8.280 nan 0.000 0.468 101 V N 2.762 122.626 119.914 -0.083 0.000 2.569 101 V HA 0.644 4.764 4.120 0.000 0.000 0.301 101 V C -1.417 174.675 176.094 -0.003 0.000 1.044 101 V CA -0.103 62.117 62.300 -0.132 0.000 0.874 101 V CB 1.777 33.511 31.823 -0.149 0.000 1.002 101 V HN 1.044 nan 8.190 nan 0.000 0.424 102 T N 5.987 120.585 114.554 0.073 0.000 2.812 102 T HA 0.607 4.957 4.350 0.000 0.000 0.282 102 T C -0.858 173.905 174.700 0.105 0.000 0.990 102 T CA -0.379 61.786 62.100 0.108 0.000 0.960 102 T CB 1.612 70.588 68.868 0.179 0.000 0.948 102 T HN 0.539 nan 8.240 nan 0.000 0.438 103 V N 3.651 123.650 119.914 0.141 0.000 2.495 103 V HA 0.401 4.521 4.120 0.000 0.000 0.298 103 V C 0.118 176.367 176.094 0.258 0.000 1.031 103 V CA -0.854 61.553 62.300 0.179 0.000 0.871 103 V CB 1.863 33.789 31.823 0.171 0.000 0.988 103 V HN 0.914 nan 8.190 nan 0.000 0.432 104 Q N 3.308 123.278 119.800 0.283 0.000 2.337 104 Q HA 0.505 4.845 4.340 0.000 0.000 0.270 104 Q C 0.035 176.198 176.000 0.272 0.000 1.002 104 Q CA 0.403 56.429 55.803 0.372 0.000 0.888 104 Q CB 1.119 30.011 28.738 0.256 0.000 1.222 104 Q HN 0.900 nan 8.270 nan 0.000 0.400 105 G N 2.662 111.616 108.800 0.257 0.000 2.818 105 G HA2 0.464 4.424 3.960 0.000 0.000 0.286 105 G HA3 0.464 4.424 3.960 0.000 0.000 0.286 105 G C -0.733 174.209 174.900 0.070 0.000 1.364 105 G CA -0.988 44.228 45.100 0.195 0.000 0.938 105 G HN 0.741 nan 8.290 nan 0.000 0.490 106 I N 1.960 122.518 120.570 -0.020 0.000 2.280 106 I HA 0.224 4.394 4.170 0.000 0.000 0.287 106 I C 0.938 177.046 176.117 -0.015 0.000 1.121 106 I CA 0.361 61.598 61.300 -0.106 0.000 1.798 106 I CB -0.815 37.014 38.000 -0.285 0.000 1.489 106 I HN 0.531 nan 8.210 nan 0.000 0.805 107 S N 2.480 118.200 115.700 0.033 0.000 3.633 107 S HA -0.190 4.280 4.470 0.000 0.000 0.637 107 S C 1.526 176.175 174.600 0.082 0.000 2.289 107 S CA 0.474 58.714 58.200 0.067 0.000 2.476 107 S CB -0.979 62.239 63.200 0.031 0.000 0.330 107 S HN 0.804 nan 8.310 nan 0.000 1.787 108 G N 0.130 108.958 108.800 0.047 0.000 2.446 108 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 108 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 108 G C 1.436 176.398 174.900 0.103 0.000 1.168 108 G CA 1.956 47.084 45.100 0.047 0.000 0.771 108 G HN 0.909 nan 8.290 nan 0.000 0.551 109 T N 1.015 115.634 114.554 0.109 0.000 2.635 109 T HA -0.115 4.235 4.350 0.000 0.000 0.267 109 T C 2.479 177.234 174.700 0.092 0.000 1.040 109 T CA 1.770 63.968 62.100 0.165 0.000 1.156 109 T CB -0.799 68.178 68.868 0.181 0.000 0.863 109 T HN 0.384 nan 8.240 nan 0.000 0.430 110 G N 0.879 109.717 108.800 0.062 0.000 2.418 110 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 110 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 110 G C 1.916 176.861 174.900 0.076 0.000 1.158 110 G CA 1.116 46.243 45.100 0.046 0.000 0.771 110 G HN 0.506 nan 8.290 nan 0.000 0.545 111 S N 0.425 116.201 115.700 0.127 0.000 2.359 111 S HA -0.121 4.349 4.470 0.000 0.000 0.224 111 S C 2.205 176.872 174.600 0.112 0.000 1.035 111 S CA 1.015 59.327 58.200 0.186 0.000 1.018 111 S CB -0.353 63.020 63.200 0.289 0.000 0.876 111 S HN 0.176 nan 8.310 nan 0.000 0.448 112 L N 1.695 123.020 121.223 0.169 0.000 2.013 112 L HA -0.115 4.225 4.340 0.000 0.000 0.212 112 L C 2.414 179.237 176.870 -0.078 0.000 1.073 112 L CA 1.802 56.727 54.840 0.141 0.000 0.753 112 L CB -0.713 41.427 42.059 0.136 0.000 0.890 112 L HN 0.155 nan 8.230 nan 0.000 0.432 113 R N -1.303 119.140 120.500 -0.095 0.000 2.075 113 R HA -0.034 4.306 4.340 0.000 0.000 0.226 113 R C 2.103 178.334 176.300 -0.115 0.000 1.114 113 R CA 1.409 57.428 56.100 -0.135 0.000 0.972 113 R CB -0.719 29.530 30.300 -0.085 0.000 0.869 113 R HN 0.218 nan 8.270 nan 0.000 0.437 114 V N 0.302 120.140 119.914 -0.127 0.000 2.490 114 V HA -0.138 3.982 4.120 0.000 0.000 0.250 114 V C 2.185 178.088 176.094 -0.317 0.000 1.061 114 V CA 2.038 64.243 62.300 -0.157 0.000 1.064 114 V CB -0.966 30.788 31.823 -0.114 0.000 0.670 114 V HN 0.628 nan 8.190 nan 0.000 0.461 115 G N -0.367 108.019 108.800 -0.689 0.000 2.414 115 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 115 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 115 G C 1.778 176.710 174.900 0.053 0.000 1.188 115 G CA 0.927 45.522 45.100 -0.842 0.000 0.783 115 G HN 0.597 nan 8.290 nan 0.000 0.537 116 A N 1.079 123.930 122.820 0.051 0.000 1.972 116 A HA -0.076 4.244 4.320 0.000 0.000 0.219 116 A C 2.220 179.876 177.584 0.120 0.000 1.169 116 A CA 1.991 54.093 52.037 0.109 0.000 0.635 116 A CB -0.355 18.471 19.000 -0.291 0.000 0.810 116 A HN 0.365 nan 8.150 nan 0.000 0.446 117 N N -1.466 117.272 118.700 0.063 0.000 2.376 117 N HA -0.001 4.739 4.740 0.000 0.000 0.177 117 N C 1.236 176.815 175.510 0.114 0.000 1.024 117 N CA 0.848 53.934 53.050 0.060 0.000 0.893 117 N CB -0.481 38.024 38.487 0.031 0.000 0.980 117 N HN 0.512 nan 8.380 nan 0.000 0.439 118 F N 1.704 121.682 119.950 0.047 0.000 2.084 118 F HA 0.005 4.532 4.527 -0.000 0.000 0.296 118 F C 1.845 177.793 175.800 0.246 0.000 1.111 118 F CA 1.107 59.222 58.000 0.191 0.000 1.224 118 F CB -0.404 38.704 39.000 0.181 0.000 0.991 118 F HN -0.089 nan 8.300 nan 0.000 0.471 119 L N 0.055 121.370 121.223 0.153 0.000 2.042 119 L HA -0.251 4.089 4.340 0.000 0.000 0.210 119 L C 2.687 179.606 176.870 0.081 0.000 1.076 119 L CA 1.612 56.539 54.840 0.144 0.000 0.749 119 L CB -1.011 41.211 42.059 0.272 0.000 0.893 119 L HN 0.263 nan 8.230 nan 0.000 0.432 120 Q N 0.663 120.492 119.800 0.050 0.000 2.112 120 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 120 Q C 2.283 178.203 176.000 -0.133 0.000 0.987 120 Q CA 1.892 57.697 55.803 0.003 0.000 0.858 120 Q CB -0.061 28.684 28.738 0.012 0.000 0.905 120 Q HN 0.438 nan 8.270 nan 0.000 0.420 121 R N -1.464 118.862 120.500 -0.289 0.000 2.052 121 R HA -0.028 4.312 4.340 0.000 0.000 0.224 121 R C 1.920 177.692 176.300 -0.881 0.000 1.149 121 R CA 1.266 56.987 56.100 -0.632 0.000 0.962 121 R CB -0.020 29.762 30.300 -0.862 0.000 0.856 121 R HN 0.217 nan 8.270 nan 0.000 0.433 122 F N -1.257 118.497 119.950 -0.326 0.000 2.731 122 F HA 0.188 4.715 4.527 -0.000 0.000 0.298 122 F C 0.433 176.127 175.800 -0.177 0.000 1.106 122 F CA -0.514 57.303 58.000 -0.305 0.000 1.329 122 F CB 0.165 38.908 39.000 -0.428 0.000 1.100 122 F HN -0.092 nan 8.300 nan 0.000 0.592 123 F N 4.218 124.091 119.950 -0.127 0.000 2.651 123 F HA 0.157 4.684 4.527 -0.000 0.000 0.347 123 F C 1.765 177.425 175.800 -0.234 0.000 1.284 123 F CA -1.167 56.792 58.000 -0.069 0.000 1.175 123 F CB -0.163 38.884 39.000 0.078 0.000 1.542 123 F HN 0.016 nan 8.300 nan 0.000 0.661 124 K N 2.014 121.907 120.400 -0.846 0.000 2.439 124 K HA -0.137 4.183 4.320 0.000 0.000 0.197 124 K C 0.767 176.731 176.600 -1.060 0.000 1.041 124 K CA 1.315 57.050 56.287 -0.921 0.000 0.970 124 K CB -0.416 31.609 32.500 -0.791 0.000 0.773 124 K HN 0.437 nan 8.250 nan 0.000 0.479 125 F N 0.848 120.382 119.950 -0.692 0.000 2.569 125 F HA 0.196 4.723 4.527 0.000 0.000 0.295 125 F C 1.269 176.896 175.800 -0.289 0.000 1.115 125 F CA -0.162 57.514 58.000 -0.540 0.000 1.450 125 F CB 0.219 38.848 39.000 -0.618 0.000 1.107 125 F HN 0.104 nan 8.300 nan 0.000 0.563 134 Y N 4.842 125.092 120.300 -0.083 0.000 2.350 134 Y HA 0.720 5.270 4.550 -0.000 0.000 0.340 134 Y C 0.276 176.204 175.900 0.046 0.000 1.006 134 Y CA -0.387 57.734 58.100 0.035 0.000 1.166 134 Y CB 1.370 39.920 38.460 0.150 0.000 1.168 134 Y HN 0.513 nan 8.280 nan 0.000 0.502 135 L N 6.795 128.035 121.223 0.029 0.000 2.346 135 L HA 0.550 4.890 4.340 0.000 0.000 0.274 135 L C -2.261 174.315 176.870 -0.490 0.000 1.007 135 L CA -2.432 52.327 54.840 -0.136 0.000 0.818 135 L CB 2.025 44.012 42.059 -0.119 0.000 1.284 135 L HN 0.386 nan 8.230 nan 0.000 0.424 136 P HA 0.064 nan 4.420 nan 0.000 0.271 136 P C -1.304 175.748 177.300 -0.413 0.000 1.233 136 P CA -0.299 62.136 63.100 -1.109 0.000 0.789 136 P CB 0.698 31.877 31.700 -0.869 0.000 0.951 137 K N 1.927 122.201 120.400 -0.211 0.000 2.521 137 K HA 0.385 4.705 4.320 0.000 0.000 0.248 137 K C -2.171 174.506 176.600 0.128 0.000 0.978 137 K CA -1.723 54.556 56.287 -0.013 0.000 0.947 137 K CB 1.762 34.273 32.500 0.019 0.000 1.165 137 K HN 0.417 nan 8.250 nan 0.000 0.445 138 P HA 0.245 nan 4.420 nan 0.000 0.283 138 P C -0.626 176.688 177.300 0.024 0.000 1.278 138 P CA -0.524 62.596 63.100 0.033 0.000 0.834 138 P CB 1.891 33.589 31.700 -0.004 0.000 1.150 139 S N -0.694 115.022 115.700 0.026 0.000 2.709 139 S HA 0.480 4.950 4.470 0.000 0.000 0.302 139 S C -1.489 173.191 174.600 0.134 0.000 1.127 139 S CA -0.696 57.589 58.200 0.143 0.000 0.905 139 S CB 0.307 63.686 63.200 0.299 0.000 1.151 139 S HN 0.490 nan 8.310 nan 0.000 0.510 140 W N 2.647 123.970 121.300 0.038 0.000 2.308 140 W HA 0.395 5.055 4.660 -0.000 0.000 0.324 140 W C 1.270 177.680 176.519 -0.182 0.000 1.387 140 W CA -0.133 57.113 57.345 -0.166 0.000 1.250 140 W CB -0.247 29.026 29.460 -0.311 0.000 1.257 140 W HN 0.829 nan 8.180 nan 0.000 0.554 141 G N 4.168 112.718 108.800 -0.417 0.000 2.547 141 G HA2 -0.456 3.504 3.960 0.000 0.000 0.221 141 G HA3 -0.456 3.504 3.960 0.000 0.000 0.221 141 G C 1.425 175.958 174.900 -0.612 0.000 1.140 141 G CA 1.458 46.279 45.100 -0.466 0.000 0.760 141 G HN 0.594 nan 8.290 nan 0.000 0.583 142 N N 0.106 118.064 118.700 -1.236 0.000 2.453 142 N HA -0.025 4.715 4.740 0.000 0.000 0.183 142 N C 1.784 176.900 175.510 -0.657 0.000 1.041 142 N CA 0.785 53.180 53.050 -1.092 0.000 0.900 142 N CB -0.354 37.105 38.487 -1.714 0.000 0.961 142 N HN 0.661 nan 8.380 nan 0.000 0.443 143 H N -1.352 117.478 119.070 -0.400 0.000 2.319 143 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 143 H C 1.774 177.157 175.328 0.092 0.000 1.092 143 H CA 1.849 57.913 56.048 0.027 0.000 1.302 143 H CB -0.164 29.723 29.762 0.208 0.000 1.373 143 H HN 0.133 nan 8.280 nan 0.000 0.497 144 T N 1.482 116.090 114.554 0.089 0.000 2.555 144 T HA -0.148 4.202 4.350 0.000 0.000 0.264 144 T C -0.637 174.090 174.700 0.044 0.000 1.083 144 T CA 2.124 64.260 62.100 0.059 0.000 1.179 144 T CB -1.058 67.802 68.868 -0.013 0.000 0.863 144 T HN 0.374 nan 8.240 nan 0.000 0.412 145 P HA 0.030 nan 4.420 nan 0.000 0.218 145 P C 1.558 178.817 177.300 -0.068 0.000 1.149 145 P CA 0.989 64.054 63.100 -0.059 0.000 0.817 145 P CB -0.313 31.321 31.700 -0.109 0.000 0.785 146 I N -1.686 118.811 120.570 -0.121 0.000 2.127 146 I HA -0.272 3.898 4.170 0.000 0.000 0.241 146 I C 2.277 178.260 176.117 -0.223 0.000 1.075 146 I CA 1.692 62.860 61.300 -0.219 0.000 1.334 146 I CB -0.778 36.985 38.000 -0.395 0.000 1.040 146 I HN -0.165 nan 8.210 nan 0.000 0.405 147 F N 0.401 120.340 119.950 -0.019 0.000 2.186 147 F HA -0.129 4.399 4.527 0.000 0.000 0.299 147 F C 2.725 178.519 175.800 -0.010 0.000 1.090 147 F CA 1.292 59.285 58.000 -0.013 0.000 1.307 147 F CB -0.525 38.460 39.000 -0.024 0.000 1.019 147 F HN -0.102 nan 8.300 nan 0.000 0.489 148 R N 0.330 120.908 120.500 0.131 0.000 2.062 148 R HA -0.116 4.224 4.340 0.000 0.000 0.226 148 R C 1.708 178.029 176.300 0.035 0.000 1.125 148 R CA 1.620 57.761 56.100 0.069 0.000 0.966 148 R CB -0.354 29.968 30.300 0.037 0.000 0.861 148 R HN 0.128 nan 8.270 nan 0.000 0.433 149 D N 0.291 120.696 120.400 0.007 0.000 2.178 149 D HA -0.110 4.530 4.640 0.000 0.000 0.201 149 D C 1.563 177.861 176.300 -0.004 0.000 0.980 149 D CA 1.274 55.269 54.000 -0.009 0.000 0.842 149 D CB -0.098 40.684 40.800 -0.029 0.000 0.948 149 D HN 0.301 nan 8.370 nan 0.000 0.472 150 A N -0.380 122.440 122.820 -0.000 0.000 1.969 150 A HA 0.263 4.583 4.320 0.000 0.000 0.218 150 A C 1.933 179.536 177.584 0.031 0.000 1.169 150 A CA 1.818 53.861 52.037 0.010 0.000 0.635 150 A CB -0.245 18.755 19.000 0.001 0.000 0.810 150 A HN 0.329 nan 8.150 nan 0.000 0.445 151 G N -2.435 106.394 108.800 0.048 0.000 2.175 151 G HA2 -0.121 3.839 3.960 0.000 0.000 0.182 151 G HA3 -0.121 3.839 3.960 0.000 0.000 0.182 151 G C 0.071 175.011 174.900 0.067 0.000 1.003 151 G CA 0.078 45.206 45.100 0.047 0.000 0.666 151 G HN 0.413 nan 8.290 nan 0.000 0.506 155 L N 1.544 122.719 121.223 -0.081 0.000 2.334 155 L HA 0.579 4.919 4.340 0.000 0.000 0.276 155 L C -0.266 176.456 176.870 -0.246 0.000 1.014 155 L CA -0.513 54.239 54.840 -0.146 0.000 0.815 155 L CB 1.659 43.667 42.059 -0.085 0.000 1.268 155 L HN 0.450 nan 8.230 nan 0.000 0.428 156 Q N 1.527 121.087 119.800 -0.400 0.000 2.615 156 Q HA 0.853 5.193 4.340 0.000 0.000 0.298 156 Q C -1.371 174.397 176.000 -0.386 0.000 1.023 156 Q CA -0.911 54.528 55.803 -0.608 0.000 0.768 156 Q CB 2.624 30.490 28.738 -1.453 0.000 1.500 156 Q HN 0.673 nan 8.270 nan 0.000 0.441 157 A N 0.606 123.299 122.820 -0.212 0.000 2.475 157 A HA 0.771 5.091 4.320 0.000 0.000 0.301 157 A C -1.876 175.857 177.584 0.249 0.000 1.059 157 A CA -0.638 51.401 52.037 0.003 0.000 0.710 157 A CB 1.275 20.250 19.000 -0.040 0.000 1.288 157 A HN 0.639 nan 8.150 nan 0.000 0.408 158 Y N -0.274 120.126 120.300 0.168 0.000 2.409 158 Y HA 0.779 5.329 4.550 -0.000 0.000 0.343 158 Y C -0.018 175.957 175.900 0.126 0.000 0.973 158 Y CA -1.240 56.953 58.100 0.154 0.000 1.064 158 Y CB 1.098 39.649 38.460 0.152 0.000 1.207 158 Y HN 0.693 nan 8.280 nan 0.000 0.452 159 R N 2.593 123.238 120.500 0.241 0.000 2.522 159 R HA 0.046 4.386 4.340 0.000 0.000 0.284 159 R C -0.742 175.697 176.300 0.232 0.000 1.032 159 R CA 0.497 56.691 56.100 0.158 0.000 1.049 159 R CB 0.253 30.612 30.300 0.098 0.000 0.956 159 R HN 0.938 nan 8.270 nan 0.000 0.422 160 Y N 2.971 123.286 120.300 0.026 0.000 3.105 160 Y HA 0.116 4.666 4.550 0.000 0.000 0.216 160 Y C -0.401 175.538 175.900 0.065 0.000 0.943 160 Y CA 0.063 58.174 58.100 0.019 0.000 1.535 160 Y CB -0.021 38.352 38.460 -0.144 0.000 1.475 160 Y HN 0.540 nan 8.280 nan 0.000 0.435 161 Y N 2.074 122.351 120.300 -0.038 0.000 2.316 161 Y HA 0.409 4.959 4.550 0.000 0.000 0.324 161 Y C -0.980 174.908 175.900 -0.019 0.000 1.267 161 Y CA -0.613 57.449 58.100 -0.064 0.000 1.311 161 Y CB 1.027 39.542 38.460 0.092 0.000 1.267 161 Y HN 0.287 nan 8.280 nan 0.000 0.516 162 D N 5.822 125.956 120.400 -0.445 0.000 2.542 162 D HA 0.335 4.975 4.640 0.000 0.000 0.252 162 D C -2.359 173.485 176.300 -0.760 0.000 1.222 162 D CA -2.157 51.598 54.000 -0.409 0.000 0.895 162 D CB 1.905 42.556 40.800 -0.249 0.000 1.207 162 D HN 0.258 nan 8.370 nan 0.000 0.558 163 P HA -0.039 nan 4.420 nan 0.000 0.231 163 P C 0.897 178.045 177.300 -0.254 0.000 1.168 163 P CA 0.487 63.377 63.100 -0.349 0.000 0.779 163 P CB 0.595 32.272 31.700 -0.037 0.000 0.844 164 K N 0.255 120.528 120.400 -0.211 0.000 2.001 164 K HA -0.073 4.247 4.320 0.000 0.000 0.208 164 K C 2.175 178.670 176.600 -0.175 0.000 1.048 164 K CA 2.333 58.526 56.287 -0.156 0.000 0.932 164 K CB -0.678 31.752 32.500 -0.116 0.000 0.715 164 K HN 0.225 nan 8.250 nan 0.000 0.437 165 T N -2.927 111.506 114.554 -0.202 0.000 3.086 165 T HA 0.059 4.409 4.350 0.000 0.000 0.250 165 T C 0.683 175.263 174.700 -0.199 0.000 1.074 165 T CA 0.016 62.012 62.100 -0.172 0.000 0.988 165 T CB -0.525 68.261 68.868 -0.137 0.000 0.988 165 T HN 0.273 nan 8.240 nan 0.000 0.530 166 C N 2.526 121.632 119.300 -0.324 0.000 4.545 166 C HA -0.013 4.447 4.460 0.000 0.000 0.300 166 C C 0.759 175.672 174.990 -0.129 0.000 1.337 166 C CA 0.368 59.219 59.018 -0.279 0.000 2.032 166 C CB -2.990 24.671 27.740 -0.132 0.000 1.236 166 C HN 1.160 nan 8.230 nan 0.000 0.774 167 S N -1.989 113.517 115.700 -0.324 0.000 2.703 167 S HA 0.696 5.166 4.470 0.000 0.000 0.273 167 S C -0.760 173.727 174.600 -0.188 0.000 1.178 167 S CA -1.076 57.055 58.200 -0.115 0.000 0.838 167 S CB 0.676 63.835 63.200 -0.068 0.000 1.178 167 S HN 0.780 nan 8.310 nan 0.000 0.494 168 L N 2.331 123.455 121.223 -0.166 0.000 2.667 168 L HA 0.174 4.514 4.340 0.000 0.000 0.278 168 L C 0.045 176.805 176.870 -0.182 0.000 1.217 168 L CA 0.834 55.503 54.840 -0.285 0.000 0.935 168 L CB -0.062 41.864 42.059 -0.222 0.000 1.193 168 L HN 0.785 nan 8.230 nan 0.000 0.493 169 D N 4.034 124.325 120.400 -0.182 0.000 2.563 169 D HA -0.056 4.584 4.640 0.000 0.000 0.222 169 D C 0.980 177.258 176.300 -0.037 0.000 1.145 169 D CA -0.054 53.894 54.000 -0.087 0.000 1.001 169 D CB -0.089 40.664 40.800 -0.078 0.000 1.049 169 D HN 0.473 nan 8.370 nan 0.000 0.515 170 F N 1.561 121.427 119.950 -0.140 0.000 2.161 170 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 170 F C 2.098 177.860 175.800 -0.064 0.000 1.089 170 F CA 1.401 59.335 58.000 -0.110 0.000 1.282 170 F CB -0.080 38.852 39.000 -0.112 0.000 1.010 170 F HN 0.207 nan 8.300 nan 0.000 0.485 171 T N -0.914 113.614 114.554 -0.043 0.000 2.821 171 T HA -0.076 4.274 4.350 0.000 0.000 0.267 171 T C 2.160 176.789 174.700 -0.119 0.000 1.046 171 T CA 1.225 63.272 62.100 -0.089 0.000 1.139 171 T CB -0.955 67.903 68.868 -0.016 0.000 0.871 171 T HN 0.423 nan 8.240 nan 0.000 0.454 172 G N 0.855 109.603 108.800 -0.087 0.000 2.421 172 G HA2 0.108 4.068 3.960 0.000 0.000 0.217 172 G HA3 0.108 4.068 3.960 0.000 0.000 0.217 172 G C 1.779 176.645 174.900 -0.056 0.000 1.143 172 G CA 0.703 45.772 45.100 -0.051 0.000 0.784 172 G HN 0.554 nan 8.290 nan 0.000 0.541 173 A N 0.716 123.468 122.820 -0.113 0.000 1.873 173 A HA 0.092 4.412 4.320 0.000 0.000 0.215 173 A C 2.394 179.849 177.584 -0.214 0.000 1.186 173 A CA 1.638 53.619 52.037 -0.094 0.000 0.616 173 A CB -0.328 18.588 19.000 -0.138 0.000 0.823 173 A HN 0.267 nan 8.150 nan 0.000 0.442 174 M N -0.420 118.950 119.600 -0.384 0.000 2.159 174 M HA -0.114 4.366 4.480 0.000 0.000 0.263 174 M C 1.952 178.134 176.300 -0.196 0.000 1.063 174 M CA 1.339 56.413 55.300 -0.377 0.000 1.110 174 M CB -1.221 31.052 32.600 -0.545 0.000 1.374 174 M HN 0.538 nan 8.290 nan 0.000 0.411 175 E N 0.082 120.198 120.200 -0.140 0.000 2.047 175 E HA -0.184 4.166 4.350 0.000 0.000 0.191 175 E C 1.569 178.142 176.600 -0.045 0.000 0.987 175 E CA 1.064 57.419 56.400 -0.074 0.000 0.799 175 E CB 0.131 29.802 29.700 -0.047 0.000 0.752 175 E HN 0.436 nan 8.360 nan 0.000 0.449 176 D N 0.533 120.921 120.400 -0.020 0.000 2.091 176 D HA -0.105 4.535 4.640 0.000 0.000 0.199 176 D C 2.074 178.348 176.300 -0.042 0.000 0.980 176 D CA 0.737 54.754 54.000 0.028 0.000 0.831 176 D CB -0.255 40.619 40.800 0.124 0.000 0.987 176 D HN 0.147 nan 8.370 nan 0.000 0.460 177 I N 1.403 121.910 120.570 -0.105 0.000 2.151 177 I HA -0.315 3.855 4.170 0.000 0.000 0.243 177 I C 2.504 178.536 176.117 -0.141 0.000 1.080 177 I CA 1.527 62.718 61.300 -0.182 0.000 1.339 177 I CB -0.390 37.465 38.000 -0.241 0.000 1.039 177 I HN 0.005 nan 8.210 nan 0.000 0.409 178 S N 0.560 116.195 115.700 -0.108 0.000 2.440 178 S HA -0.194 4.276 4.470 0.000 0.000 0.238 178 S C 1.756 176.317 174.600 -0.064 0.000 1.010 178 S CA 1.133 59.286 58.200 -0.079 0.000 0.972 178 S CB -0.352 62.808 63.200 -0.067 0.000 0.774 178 S HN 0.467 nan 8.310 nan 0.000 0.501 179 K N 0.023 120.386 120.400 -0.062 0.000 2.358 179 K HA 0.370 4.690 4.320 0.000 0.000 0.197 179 K C -0.274 176.287 176.600 -0.065 0.000 1.025 179 K CA -0.241 56.022 56.287 -0.040 0.000 1.104 179 K CB 0.158 32.654 32.500 -0.008 0.000 0.855 179 K HN 0.408 nan 8.250 nan 0.000 0.531 180 I N 3.338 123.817 120.570 -0.152 0.000 2.618 180 I HA -0.007 4.163 4.170 0.000 0.000 0.284 180 I C -2.219 173.811 176.117 -0.144 0.000 1.146 180 I CA -1.978 59.151 61.300 -0.285 0.000 1.425 180 I CB 0.298 37.955 38.000 -0.571 0.000 1.383 180 I HN -0.164 nan 8.210 nan 0.000 0.562 181 P HA 0.011 nan 4.420 nan 0.000 0.267 181 P C -0.435 176.865 177.300 0.000 0.000 1.205 181 P CA -0.186 62.913 63.100 -0.003 0.000 0.765 181 P CB 0.340 32.074 31.700 0.057 0.000 0.828 182 E N 3.074 123.276 120.200 0.005 0.000 2.604 182 E HA -0.191 4.159 4.350 0.000 0.000 0.267 182 E C 0.418 177.048 176.600 0.050 0.000 0.970 182 E CA 0.968 57.374 56.400 0.009 0.000 0.956 182 E CB 0.048 29.746 29.700 -0.003 0.000 0.939 182 E HN 0.399 nan 8.360 nan 0.000 0.465 183 K N -0.229 120.214 120.400 0.072 0.000 3.341 183 K HA -0.178 4.142 4.320 0.000 0.000 0.305 183 K C -0.092 176.726 176.600 0.363 0.000 1.270 183 K CA 0.675 57.073 56.287 0.184 0.000 0.897 183 K CB -1.457 31.073 32.500 0.050 0.000 1.264 183 K HN 0.412 nan 8.250 nan 0.000 0.468 184 S N 0.218 116.073 115.700 0.258 0.000 2.671 184 S HA 0.579 5.049 4.470 0.000 0.000 0.272 184 S C 0.629 175.381 174.600 0.254 0.000 1.174 184 S CA -0.700 57.694 58.200 0.322 0.000 1.004 184 S CB 1.053 64.367 63.200 0.190 0.000 1.077 184 S HN 0.229 nan 8.310 nan 0.000 0.553 185 I N 0.847 121.523 120.570 0.177 0.000 2.460 185 I HA 0.537 4.707 4.170 0.000 0.000 0.298 185 I C -0.623 175.546 176.117 0.087 0.000 0.989 185 I CA -0.371 60.946 61.300 0.027 0.000 1.173 185 I CB 1.367 39.323 38.000 -0.074 0.000 1.338 185 I HN 0.461 nan 8.210 nan 0.000 0.456 186 I N 6.557 127.158 120.570 0.051 0.000 2.534 186 I HA 0.394 4.564 4.170 0.000 0.000 0.288 186 I C -1.508 174.628 176.117 0.033 0.000 1.077 186 I CA -0.780 60.563 61.300 0.070 0.000 1.051 186 I CB 1.759 39.756 38.000 -0.006 0.000 1.234 186 I HN 0.497 nan 8.210 nan 0.000 0.425 187 L N 8.269 129.506 121.223 0.023 0.000 2.265 187 L HA 0.553 4.893 4.340 0.000 0.000 0.288 187 L C -1.440 175.497 176.870 0.113 0.000 1.058 187 L CA -0.111 54.702 54.840 -0.045 0.000 0.809 187 L CB 0.781 42.667 42.059 -0.288 0.000 1.179 187 L HN 0.576 nan 8.230 nan 0.000 0.429 188 L N 4.995 126.216 121.223 -0.003 0.000 2.362 188 L HA 0.496 4.836 4.340 0.000 0.000 0.271 188 L C -0.545 176.465 176.870 0.234 0.000 1.002 188 L CA -0.671 54.227 54.840 0.097 0.000 0.818 188 L CB 1.756 43.697 42.059 -0.196 0.000 1.298 188 L HN 0.573 nan 8.230 nan 0.000 0.420 189 H N 1.546 120.759 119.070 0.239 0.000 2.527 189 H HA 0.233 4.789 4.556 0.000 0.000 0.321 189 H C 0.604 176.214 175.328 0.471 0.000 1.087 189 H CA -0.366 55.874 56.048 0.320 0.000 1.337 189 H CB 2.039 31.998 29.762 0.328 0.000 1.440 189 H HN 0.880 nan 8.280 nan 0.000 0.490 190 A N 3.346 126.491 122.820 0.541 0.000 1.917 190 A HA -0.124 4.196 4.320 0.000 0.000 0.219 190 A C 1.119 178.937 177.584 0.390 0.000 1.182 190 A CA 1.608 53.888 52.037 0.405 0.000 0.633 190 A CB -0.499 18.638 19.000 0.228 0.000 0.819 190 A HN 0.861 nan 8.150 nan 0.000 0.448 191 C N -6.554 113.006 119.300 0.432 0.000 3.224 191 C HA 0.637 5.097 4.460 0.000 0.000 0.348 191 C C 0.251 175.452 174.990 0.353 0.000 1.242 191 C CA -0.694 58.562 59.018 0.397 0.000 1.180 191 C CB 0.679 28.593 27.740 0.290 0.000 1.458 191 C HN 2.345 nan 8.230 nan 0.000 0.485 192 A N 1.904 124.885 122.820 0.267 0.000 2.360 192 A HA -0.028 4.292 4.320 0.000 0.000 0.289 192 A C 0.140 177.791 177.584 0.112 0.000 1.437 192 A CA 1.205 53.309 52.037 0.111 0.000 0.734 192 A CB -2.135 16.827 19.000 -0.063 0.000 1.145 192 A HN 2.506 nan 8.150 nan 0.000 0.374 193 H N 1.199 120.336 119.070 0.111 0.000 2.928 193 H HA 0.285 4.841 4.556 0.000 0.000 0.338 193 H C 0.102 175.413 175.328 -0.029 0.000 1.047 193 H CA 1.029 57.086 56.048 0.015 0.000 1.435 193 H CB 0.544 30.241 29.762 -0.108 0.000 1.428 193 H HN 0.640 nan 8.280 nan 0.000 0.590 194 N N 6.669 125.088 118.700 -0.469 0.000 2.469 194 N HA 0.166 4.906 4.740 0.000 0.000 0.253 194 N C -2.065 173.022 175.510 -0.705 0.000 0.970 194 N CA -2.290 50.532 53.050 -0.380 0.000 0.940 194 N CB 1.469 39.927 38.487 -0.049 0.000 1.128 194 N HN 0.430 nan 8.380 nan 0.000 0.503 195 P HA 0.107 nan 4.420 nan 0.000 0.261 195 P C 0.478 177.341 177.300 -0.729 0.000 1.268 195 P CA 0.295 62.951 63.100 -0.740 0.000 0.833 195 P CB 0.558 31.694 31.700 -0.940 0.000 1.231 196 T N -0.383 113.822 114.554 -0.582 0.000 2.951 196 T HA 0.093 4.443 4.350 0.000 0.000 0.268 196 T C 1.642 176.381 174.700 0.064 0.000 1.073 196 T CA 1.567 63.463 62.100 -0.341 0.000 1.134 196 T CB -0.808 67.982 68.868 -0.130 0.000 0.884 196 T HN 0.279 nan 8.240 nan 0.000 0.479 197 G N 0.958 109.845 108.800 0.145 0.000 2.189 197 G HA2 -0.255 3.705 3.960 0.000 0.000 0.267 197 G HA3 -0.255 3.705 3.960 0.000 0.000 0.267 197 G C 0.233 175.260 174.900 0.212 0.000 0.975 197 G CA 0.259 45.467 45.100 0.180 0.000 0.644 197 G HN 0.559 nan 8.290 nan 0.000 0.537 198 V N 1.544 121.610 119.914 0.253 0.000 2.407 198 V HA 0.571 4.691 4.120 0.000 0.000 0.278 198 V C -0.398 175.834 176.094 0.230 0.000 1.037 198 V CA -0.717 61.711 62.300 0.212 0.000 0.900 198 V CB 1.673 33.603 31.823 0.179 0.000 0.983 198 V HN 0.252 nan 8.190 nan 0.000 0.459 199 D N 4.909 125.417 120.400 0.179 0.000 2.433 199 D HA 0.487 5.127 4.640 0.000 0.000 0.236 199 D C -2.586 173.726 176.300 0.020 0.000 1.026 199 D CA -1.491 52.635 54.000 0.210 0.000 0.884 199 D CB 2.179 43.178 40.800 0.332 0.000 1.384 199 D HN 0.246 nan 8.370 nan 0.000 0.477 200 P HA 0.043 nan 4.420 nan 0.000 0.269 200 P C -0.086 177.080 177.300 -0.224 0.000 1.211 200 P CA 0.075 62.918 63.100 -0.428 0.000 0.781 200 P CB 0.756 31.774 31.700 -1.136 0.000 0.877 201 R N 1.414 121.775 120.500 -0.232 0.000 2.404 201 R HA 0.094 4.434 4.340 0.000 0.000 0.291 201 R C 1.508 177.769 176.300 -0.064 0.000 1.025 201 R CA -0.340 55.685 56.100 -0.125 0.000 0.991 201 R CB 0.539 30.728 30.300 -0.184 0.000 1.053 201 R HN 0.493 nan 8.270 nan 0.000 0.479 202 Q N 1.759 121.521 119.800 -0.064 0.000 2.208 202 Q HA -0.345 3.995 4.340 0.000 0.000 0.219 202 Q C 0.825 176.782 176.000 -0.072 0.000 1.027 202 Q CA 2.771 58.440 55.803 -0.223 0.000 0.925 202 Q CB 0.079 28.527 28.738 -0.483 0.000 1.006 202 Q HN 0.663 nan 8.270 nan 0.000 0.415 203 E N -0.276 119.868 120.200 -0.093 0.000 2.051 203 E HA -0.218 4.132 4.350 0.000 0.000 0.192 203 E C 2.148 178.737 176.600 -0.019 0.000 0.991 203 E CA 1.720 58.085 56.400 -0.059 0.000 0.799 203 E CB -0.119 29.508 29.700 -0.122 0.000 0.748 203 E HN 0.519 nan 8.360 nan 0.000 0.449 204 Q N -0.748 118.965 119.800 -0.146 0.000 2.083 204 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 204 Q C 1.963 178.095 176.000 0.219 0.000 0.969 204 Q CA 1.198 56.865 55.803 -0.226 0.000 0.838 204 Q CB -0.231 28.089 28.738 -0.696 0.000 0.900 204 Q HN 0.389 nan 8.270 nan 0.000 0.436 205 W N 1.469 122.912 121.300 0.238 0.000 2.355 205 W HA -0.174 4.486 4.660 0.000 0.000 0.309 205 W C 2.180 178.926 176.519 0.378 0.000 1.206 205 W CA 0.857 58.467 57.345 0.441 0.000 1.284 205 W CB 0.035 29.860 29.460 0.608 0.000 1.145 205 W HN 0.046 nan 8.180 nan 0.000 0.502 206 K N -0.093 120.573 120.400 0.444 0.000 2.152 206 K HA -0.227 4.093 4.320 0.000 0.000 0.206 206 K C 1.679 178.461 176.600 0.304 0.000 1.048 206 K CA 1.713 58.195 56.287 0.325 0.000 0.933 206 K CB -0.231 32.407 32.500 0.230 0.000 0.721 206 K HN -0.020 nan 8.250 nan 0.000 0.447 207 E N 0.674 121.047 120.200 0.289 0.000 2.158 207 E HA -0.006 4.344 4.350 0.000 0.000 0.191 207 E C 1.648 178.378 176.600 0.217 0.000 0.982 207 E CA 0.618 57.169 56.400 0.252 0.000 0.823 207 E CB 0.038 29.946 29.700 0.345 0.000 0.766 207 E HN 0.171 nan 8.360 nan 0.000 0.468 208 L N -0.280 121.128 121.223 0.309 0.000 2.005 208 L HA -0.166 4.174 4.340 0.000 0.000 0.207 208 L C 2.397 179.374 176.870 0.179 0.000 1.072 208 L CA 1.160 56.172 54.840 0.287 0.000 0.744 208 L CB -0.623 41.728 42.059 0.486 0.000 0.895 208 L HN 0.172 nan 8.230 nan 0.000 0.433 209 A N -0.352 122.504 122.820 0.061 0.000 1.869 209 A HA -0.306 4.014 4.320 0.000 0.000 0.218 209 A C 2.484 179.938 177.584 -0.216 0.000 1.203 209 A CA 2.610 54.355 52.037 -0.487 0.000 0.638 209 A CB -1.035 17.619 19.000 -0.577 0.000 0.831 209 A HN 0.411 nan 8.150 nan 0.000 0.450 210 S N -0.751 114.910 115.700 -0.066 0.000 2.359 210 S HA -0.177 4.293 4.470 0.000 0.000 0.223 210 S C 1.916 176.501 174.600 -0.025 0.000 1.039 210 S CA 1.751 59.933 58.200 -0.029 0.000 1.042 210 S CB -0.660 62.556 63.200 0.027 0.000 0.915 210 S HN 0.402 nan 8.310 nan 0.000 0.439 211 V N 1.171 121.081 119.914 -0.006 0.000 2.515 211 V HA -0.098 4.022 4.120 0.000 0.000 0.250 211 V C 2.243 178.324 176.094 -0.021 0.000 1.058 211 V CA 1.182 63.471 62.300 -0.019 0.000 1.064 211 V CB -0.807 30.996 31.823 -0.033 0.000 0.675 211 V HN 0.311 nan 8.190 nan 0.000 0.461 212 V N 0.213 120.125 119.914 -0.003 0.000 2.307 212 V HA -0.246 3.874 4.120 0.000 0.000 0.245 212 V C 2.543 178.641 176.094 0.007 0.000 1.045 212 V CA 2.321 64.639 62.300 0.030 0.000 1.024 212 V CB -0.603 31.311 31.823 0.151 0.000 0.651 212 V HN 0.536 nan 8.190 nan 0.000 0.449 213 K N 1.459 121.839 120.400 -0.033 0.000 2.009 213 K HA -0.241 4.079 4.320 0.000 0.000 0.210 213 K C 2.086 178.671 176.600 -0.026 0.000 1.049 213 K CA 2.246 58.510 56.287 -0.038 0.000 0.929 213 K CB -0.546 31.906 32.500 -0.079 0.000 0.714 213 K HN 0.371 nan 8.250 nan 0.000 0.440 214 K N 0.377 120.760 120.400 -0.029 0.000 2.063 214 K HA -0.107 4.213 4.320 0.000 0.000 0.208 214 K C 1.620 178.206 176.600 -0.023 0.000 1.048 214 K CA 1.522 57.794 56.287 -0.024 0.000 0.928 214 K CB -0.051 32.436 32.500 -0.023 0.000 0.713 214 K HN 0.075 nan 8.250 nan 0.000 0.442 215 R N 0.676 121.162 120.500 -0.023 0.000 2.297 215 R HA 0.045 4.385 4.340 0.000 0.000 0.197 215 R C 0.042 176.335 176.300 -0.013 0.000 0.943 215 R CA 0.531 56.616 56.100 -0.025 0.000 1.038 215 R CB -1.026 29.249 30.300 -0.041 0.000 0.957 215 R HN 0.524 nan 8.270 nan 0.000 0.484 216 N N 1.127 119.824 118.700 -0.005 0.000 2.641 216 N HA -0.178 4.562 4.740 0.000 0.000 0.267 216 N C -1.150 174.383 175.510 0.039 0.000 1.087 216 N CA 0.057 53.111 53.050 0.007 0.000 0.731 216 N CB -0.638 37.836 38.487 -0.022 0.000 0.886 216 N HN 0.168 nan 8.380 nan 0.000 0.547 217 L N 1.587 122.842 121.223 0.054 0.000 2.334 217 L HA 0.495 4.835 4.340 0.000 0.000 0.272 217 L C 0.428 177.366 176.870 0.114 0.000 1.020 217 L CA -0.953 53.934 54.840 0.078 0.000 0.812 217 L CB 1.536 43.606 42.059 0.019 0.000 1.264 217 L HN 0.176 nan 8.230 nan 0.000 0.439 218 L N 2.614 123.908 121.223 0.119 0.000 2.283 218 L HA 0.445 4.785 4.340 0.000 0.000 0.287 218 L C 0.276 177.187 176.870 0.069 0.000 1.073 218 L CA 0.094 54.980 54.840 0.076 0.000 0.822 218 L CB 0.905 42.908 42.059 -0.093 0.000 1.186 218 L HN 0.680 nan 8.230 nan 0.000 0.436 219 A N 4.931 127.829 122.820 0.129 0.000 2.354 219 A HA 0.300 4.620 4.320 0.000 0.000 0.281 219 A C -1.228 176.444 177.584 0.146 0.000 1.174 219 A CA -0.144 51.965 52.037 0.121 0.000 0.828 219 A CB -0.082 19.060 19.000 0.237 0.000 1.099 219 A HN 0.636 nan 8.150 nan 0.000 0.516 220 Y N 3.031 123.312 120.300 -0.032 0.000 2.388 220 Y HA 0.552 5.102 4.550 -0.000 0.000 0.328 220 Y C -1.359 174.486 175.900 -0.092 0.000 0.963 220 Y CA -1.664 56.463 58.100 0.045 0.000 1.240 220 Y CB 0.687 39.211 38.460 0.106 0.000 1.118 220 Y HN 0.567 nan 8.280 nan 0.000 0.484 221 F N 3.868 124.021 119.950 0.337 0.000 2.410 221 F HA 0.248 4.775 4.527 -0.000 0.000 0.349 221 F C 0.243 176.215 175.800 0.286 0.000 1.117 221 F CA -0.662 57.452 58.000 0.189 0.000 1.104 221 F CB 0.955 39.949 39.000 -0.011 0.000 1.122 221 F HN 0.359 nan 8.300 nan 0.000 0.483 222 D N 5.092 125.694 120.400 0.336 0.000 2.443 222 D HA 0.198 4.838 4.640 0.000 0.000 0.221 222 D C -0.866 175.551 176.300 0.195 0.000 1.097 222 D CA -0.210 53.920 54.000 0.218 0.000 0.865 222 D CB 0.711 41.528 40.800 0.028 0.000 1.034 222 D HN 0.501 nan 8.370 nan 0.000 0.511 223 M N 3.806 123.494 119.600 0.148 0.000 2.158 223 M HA 0.471 4.951 4.480 0.000 0.000 0.326 223 M C -0.131 176.143 176.300 -0.044 0.000 1.014 223 M CA -0.463 54.885 55.300 0.081 0.000 0.961 223 M CB 1.016 33.632 32.600 0.027 0.000 1.327 223 M HN 0.382 nan 8.290 nan 0.000 0.393 224 A N 3.078 125.844 122.820 -0.091 0.000 2.140 224 A HA 0.178 4.498 4.320 0.000 0.000 0.209 224 A C 0.283 177.532 177.584 -0.557 0.000 1.181 224 A CA 0.410 52.213 52.037 -0.390 0.000 0.824 224 A CB 0.138 18.791 19.000 -0.579 0.000 0.879 224 A HN 0.823 nan 8.150 nan 0.000 0.480 225 Y N 0.535 120.861 120.300 0.044 0.000 2.751 225 Y HA 0.269 4.820 4.550 0.000 0.000 0.289 225 Y C 0.724 176.716 175.900 0.152 0.000 1.110 225 Y CA -0.586 57.597 58.100 0.139 0.000 1.251 225 Y CB 0.047 38.595 38.460 0.147 0.000 1.178 225 Y HN 0.425 nan 8.280 nan 0.000 0.540 226 Q N 1.145 121.023 119.800 0.131 0.000 2.262 226 Q HA 0.337 4.677 4.340 0.000 0.000 0.272 226 Q C 0.961 176.957 176.000 -0.007 0.000 1.076 226 Q CA 1.089 56.927 55.803 0.058 0.000 0.905 226 Q CB 0.171 28.904 28.738 -0.010 0.000 1.182 226 Q HN 0.743 nan 8.270 nan 0.000 0.390 227 G N 3.519 112.283 108.800 -0.060 0.000 2.168 227 G HA2 -0.237 3.723 3.960 0.000 0.000 0.197 227 G HA3 -0.237 3.723 3.960 0.000 0.000 0.197 227 G C -0.091 174.612 174.900 -0.328 0.000 0.997 227 G CA -0.012 44.948 45.100 -0.234 0.000 0.658 227 G HN 0.634 nan 8.290 nan 0.000 0.513 228 F N 0.680 120.642 119.950 0.021 0.000 2.717 228 F HA 0.565 5.092 4.527 -0.000 0.000 0.297 228 F C 2.388 178.207 175.800 0.032 0.000 1.113 228 F CA 1.171 59.195 58.000 0.040 0.000 1.319 228 F CB 0.328 39.406 39.000 0.131 0.000 1.097 228 F HN 0.280 nan 8.300 nan 0.000 0.595 229 A N -0.758 122.182 122.820 0.200 0.000 1.943 229 A HA 0.011 4.331 4.320 0.000 0.000 0.213 229 A C 1.993 179.634 177.584 0.094 0.000 1.181 229 A CA 1.566 53.697 52.037 0.156 0.000 0.653 229 A CB -0.574 18.530 19.000 0.173 0.000 0.833 229 A HN 0.250 nan 8.150 nan 0.000 0.451 230 S N -3.848 111.878 115.700 0.042 0.000 2.687 230 S HA 0.447 4.917 4.470 0.000 0.000 0.247 230 S C 1.262 175.834 174.600 -0.046 0.000 1.050 230 S CA 1.109 59.312 58.200 0.005 0.000 1.063 230 S CB 0.481 63.683 63.200 0.002 0.000 1.039 230 S HN 1.890 nan 8.310 nan 0.000 0.580 231 G N 1.285 110.024 108.800 -0.101 0.000 2.175 231 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 231 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 231 G C -0.391 174.392 174.900 -0.195 0.000 0.982 231 G CA 0.182 45.177 45.100 -0.174 0.000 0.641 231 G HN 0.693 nan 8.290 nan 0.000 0.527 232 D N 0.437 120.747 120.400 -0.150 0.000 2.549 232 D HA 0.424 5.064 4.640 0.000 0.000 0.251 232 D C 1.884 178.106 176.300 -0.130 0.000 1.153 232 D CA -0.298 53.615 54.000 -0.145 0.000 0.861 232 D CB 0.834 41.578 40.800 -0.093 0.000 1.207 232 D HN 0.471 nan 8.370 nan 0.000 0.543 233 I N 1.804 122.266 120.570 -0.179 0.000 2.286 233 I HA -0.208 3.962 4.170 0.000 0.000 0.248 233 I C 0.792 176.861 176.117 -0.081 0.000 1.115 233 I CA 1.079 62.293 61.300 -0.142 0.000 1.392 233 I CB -0.168 37.713 38.000 -0.199 0.000 1.065 233 I HN 0.135 nan 8.210 nan 0.000 0.418 234 N N 1.217 119.875 118.700 -0.071 0.000 2.216 234 N HA -0.153 4.587 4.740 0.000 0.000 0.183 234 N C 2.035 177.549 175.510 0.008 0.000 1.017 234 N CA 1.337 54.362 53.050 -0.042 0.000 0.861 234 N CB -0.249 38.215 38.487 -0.038 0.000 0.986 234 N HN 0.417 nan 8.380 nan 0.000 0.428 235 R N 1.144 121.650 120.500 0.009 0.000 2.081 235 R HA -0.108 4.232 4.340 0.000 0.000 0.235 235 R C 0.905 177.257 176.300 0.086 0.000 1.131 235 R CA 1.641 57.773 56.100 0.053 0.000 0.960 235 R CB -0.105 30.201 30.300 0.011 0.000 0.856 235 R HN 0.076 nan 8.270 nan 0.000 0.436 236 D N 0.436 120.860 120.400 0.040 0.000 2.178 236 D HA -0.096 4.544 4.640 0.000 0.000 0.201 236 D C 1.398 177.719 176.300 0.035 0.000 0.980 236 D CA 1.622 55.656 54.000 0.056 0.000 0.842 236 D CB -0.085 40.735 40.800 0.033 0.000 0.948 236 D HN 0.466 nan 8.370 nan 0.000 0.472 237 A N -0.776 122.036 122.820 -0.013 0.000 2.238 237 A HA 0.025 4.345 4.320 0.000 0.000 0.208 237 A C 1.746 179.265 177.584 -0.108 0.000 1.177 237 A CA -0.091 51.886 52.037 -0.100 0.000 0.804 237 A CB -0.901 18.028 19.000 -0.117 0.000 0.823 237 A HN 0.343 nan 8.150 nan 0.000 0.482 238 W N 0.994 122.205 121.300 -0.148 0.000 2.292 238 W HA -0.338 4.322 4.660 0.000 0.000 0.330 238 W C 2.340 178.759 176.519 -0.166 0.000 1.264 238 W CA 3.132 60.406 57.345 -0.117 0.000 1.235 238 W CB -0.420 29.004 29.460 -0.060 0.000 1.164 238 W HN 0.347 nan 8.180 nan 0.000 0.461 239 A N 0.144 122.936 122.820 -0.047 0.000 1.892 239 A HA -0.270 4.051 4.320 0.000 0.000 0.218 239 A C 1.963 179.178 177.584 -0.614 0.000 1.188 239 A CA 2.197 53.949 52.037 -0.475 0.000 0.631 239 A CB -1.405 16.673 19.000 -1.538 0.000 0.822 239 A HN 0.560 nan 8.150 nan 0.000 0.447 240 L N -0.094 120.661 121.223 -0.780 0.000 1.955 240 L HA -0.199 4.141 4.340 0.000 0.000 0.213 240 L C 2.520 179.021 176.870 -0.616 0.000 1.072 240 L CA 2.500 56.690 54.840 -1.083 0.000 0.755 240 L CB -0.654 40.868 42.059 -0.896 0.000 0.888 240 L HN 0.400 nan 8.230 nan 0.000 0.432 241 R N -1.386 118.838 120.500 -0.462 0.000 2.120 241 R HA -0.193 4.147 4.340 0.000 0.000 0.234 241 R C 2.434 178.528 176.300 -0.344 0.000 1.123 241 R CA 1.272 57.160 56.100 -0.353 0.000 0.975 241 R CB -0.945 29.168 30.300 -0.311 0.000 0.866 241 R HN 0.625 nan 8.270 nan 0.000 0.446 242 H N 0.308 119.014 119.070 -0.606 0.000 2.387 242 H HA -0.146 4.410 4.556 0.000 0.000 0.299 242 H C 1.514 176.711 175.328 -0.219 0.000 1.099 242 H CA 1.615 57.279 56.048 -0.641 0.000 1.315 242 H CB 0.035 29.027 29.762 -1.284 0.000 1.380 242 H HN 0.111 nan 8.280 nan 0.000 0.513 243 F N 0.855 120.603 119.950 -0.337 0.000 2.075 243 F HA -0.138 4.389 4.527 0.000 0.000 0.297 243 F C 2.869 178.556 175.800 -0.188 0.000 1.113 243 F CA 1.048 58.939 58.000 -0.183 0.000 1.218 243 F CB -0.791 38.220 39.000 0.018 0.000 0.984 243 F HN 0.099 nan 8.300 nan 0.000 0.472 244 I N 0.209 120.782 120.570 0.005 0.000 2.208 244 I HA -0.295 3.875 4.170 0.000 0.000 0.245 244 I C 2.326 178.385 176.117 -0.096 0.000 1.097 244 I CA 1.916 63.188 61.300 -0.047 0.000 1.363 244 I CB -0.573 37.372 38.000 -0.091 0.000 1.051 244 I HN 0.218 nan 8.210 nan 0.000 0.413 245 E N 0.076 120.181 120.200 -0.159 0.000 2.482 245 E HA -0.180 4.170 4.350 0.000 0.000 0.196 245 E C 1.664 178.148 176.600 -0.194 0.000 1.047 245 E CA 0.499 56.803 56.400 -0.161 0.000 0.869 245 E CB -0.045 29.557 29.700 -0.163 0.000 0.836 245 E HN 0.404 nan 8.360 nan 0.000 0.520 246 Q N 0.104 119.749 119.800 -0.259 0.000 2.360 246 Q HA 0.148 4.488 4.340 0.000 0.000 0.202 246 Q C 0.960 176.865 176.000 -0.159 0.000 0.915 246 Q CA 0.768 56.407 55.803 -0.272 0.000 0.943 246 Q CB 1.183 29.673 28.738 -0.412 0.000 1.064 246 Q HN 0.548 nan 8.270 nan 0.000 0.511 247 G N 0.969 109.702 108.800 -0.111 0.000 2.144 247 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 247 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 247 G C 0.133 175.018 174.900 -0.024 0.000 0.988 247 G CA -0.156 44.909 45.100 -0.059 0.000 0.659 247 G HN 0.306 nan 8.290 nan 0.000 0.522 248 I N 1.341 121.904 120.570 -0.012 0.000 2.325 248 I HA 0.308 4.478 4.170 0.000 0.000 0.291 248 I C -0.688 175.484 176.117 0.091 0.000 1.019 248 I CA -0.631 60.711 61.300 0.069 0.000 1.302 248 I CB 1.009 39.098 38.000 0.149 0.000 1.401 248 I HN -0.135 nan 8.210 nan 0.000 0.485 249 D N 6.621 127.074 120.400 0.089 0.000 2.380 249 D HA 0.306 4.946 4.640 0.000 0.000 0.230 249 D C 0.132 176.497 176.300 0.108 0.000 1.154 249 D CA -0.043 54.004 54.000 0.079 0.000 0.859 249 D CB 1.554 42.397 40.800 0.072 0.000 1.045 249 D HN 0.351 nan 8.370 nan 0.000 0.495 250 V N 0.462 120.433 119.914 0.095 0.000 3.406 250 V HA 0.800 4.920 4.120 0.000 0.000 0.305 250 V C 0.063 176.155 176.094 -0.002 0.000 1.136 250 V CA -0.756 61.614 62.300 0.116 0.000 1.011 250 V CB 1.656 33.612 31.823 0.222 0.000 1.221 250 V HN 0.248 nan 8.190 nan 0.000 0.454 251 V N 0.106 119.994 119.914 -0.044 0.000 2.789 251 V HA 0.915 5.035 4.120 0.000 0.000 0.311 251 V C -0.745 175.204 176.094 -0.242 0.000 1.073 251 V CA -0.499 61.627 62.300 -0.290 0.000 0.921 251 V CB 1.122 32.728 31.823 -0.361 0.000 1.009 251 V HN 1.658 nan 8.190 nan 0.000 0.426 252 L N 1.924 122.940 121.223 -0.345 0.000 2.465 252 L HA 0.948 5.288 4.340 0.000 0.000 0.257 252 L C -0.709 176.219 176.870 0.097 0.000 0.988 252 L CA -0.157 54.673 54.840 -0.016 0.000 0.827 252 L CB 2.194 44.229 42.059 -0.041 0.000 1.397 252 L HN 0.939 nan 8.230 nan 0.000 0.410 253 S N 1.354 117.254 115.700 0.333 0.000 2.482 253 S HA 0.779 5.249 4.470 0.000 0.000 0.303 253 S C -1.153 173.539 174.600 0.154 0.000 1.091 253 S CA -0.440 57.971 58.200 0.351 0.000 1.057 253 S CB 1.188 64.665 63.200 0.461 0.000 1.031 253 S HN 0.772 nan 8.310 nan 0.000 0.485 254 Q N 1.714 121.564 119.800 0.082 0.000 2.394 254 Q HA 0.653 4.993 4.340 0.000 0.000 0.273 254 Q C -1.238 174.707 176.000 -0.091 0.000 1.089 254 Q CA -0.822 54.938 55.803 -0.073 0.000 0.812 254 Q CB 2.192 30.821 28.738 -0.182 0.000 1.353 254 Q HN 0.532 nan 8.270 nan 0.000 0.438 255 S N 0.392 115.948 115.700 -0.241 0.000 2.542 255 S HA 0.528 4.998 4.470 0.000 0.000 0.293 255 S C -1.197 173.152 174.600 -0.420 0.000 1.089 255 S CA -0.315 57.754 58.200 -0.218 0.000 0.961 255 S CB 0.649 63.728 63.200 -0.202 0.000 1.062 255 S HN 0.675 nan 8.310 nan 0.000 0.483 256 Y N 2.202 122.470 120.300 -0.053 0.000 2.557 256 Y HA 0.378 4.928 4.550 0.000 0.000 0.247 256 Y C 1.966 177.769 175.900 -0.162 0.000 1.164 256 Y CA 0.218 58.280 58.100 -0.064 0.000 1.218 256 Y CB 0.009 38.453 38.460 -0.026 0.000 1.210 256 Y HN 0.793 nan 8.280 nan 0.000 0.529 257 A N 0.521 123.266 122.820 -0.125 0.000 1.883 257 A HA -0.209 4.111 4.320 0.000 0.000 0.217 257 A C 1.919 179.091 177.584 -0.686 0.000 1.186 257 A CA 2.025 53.866 52.037 -0.328 0.000 0.624 257 A CB -0.138 18.730 19.000 -0.220 0.000 0.822 257 A HN 0.220 nan 8.150 nan 0.000 0.444 258 K N 0.008 120.142 120.400 -0.444 0.000 2.244 258 K HA -0.000 4.320 4.320 0.000 0.000 0.200 258 K C 1.649 178.332 176.600 0.139 0.000 1.052 258 K CA 1.054 57.175 56.287 -0.276 0.000 0.980 258 K CB -0.273 32.153 32.500 -0.124 0.000 0.838 258 K HN 0.668 nan 8.250 nan 0.000 0.481 259 N N 0.203 119.017 118.700 0.189 0.000 2.409 259 N HA -0.078 4.662 4.740 0.000 0.000 0.179 259 N C 1.280 177.009 175.510 0.365 0.000 1.032 259 N CA 1.238 54.465 53.050 0.295 0.000 0.898 259 N CB -0.019 38.613 38.487 0.242 0.000 0.971 259 N HN 0.160 nan 8.380 nan 0.000 0.441 260 M N -1.306 118.420 119.600 0.210 0.000 2.367 260 M HA 0.260 4.740 4.480 0.000 0.000 0.256 260 M C 0.545 176.869 176.300 0.041 0.000 1.091 260 M CA 0.401 55.783 55.300 0.137 0.000 1.049 260 M CB 0.631 33.233 32.600 0.004 0.000 1.406 260 M HN 0.287 nan 8.290 nan 0.000 0.498 261 G N 1.807 110.584 108.800 -0.039 0.000 2.246 261 G HA2 -0.243 3.717 3.960 0.000 0.000 0.273 261 G HA3 -0.243 3.717 3.960 0.000 0.000 0.273 261 G C 0.299 175.175 174.900 -0.040 0.000 1.055 261 G CA -0.097 44.965 45.100 -0.064 0.000 0.851 261 G HN 0.476 nan 8.290 nan 0.000 0.500 262 L N -0.474 120.660 121.223 -0.148 0.000 2.653 262 L HA 0.199 4.539 4.340 0.000 0.000 0.232 262 L C 2.336 179.200 176.870 -0.010 0.000 1.169 262 L CA -0.552 54.261 54.840 -0.046 0.000 0.951 262 L CB -0.483 41.547 42.059 -0.049 0.000 1.181 262 L HN 0.400 nan 8.230 nan 0.000 0.460 263 Y N 0.980 121.306 120.300 0.043 0.000 1.949 263 Y HA -0.390 4.160 4.550 -0.000 0.000 0.232 263 Y C 2.446 178.357 175.900 0.019 0.000 1.205 263 Y CA 1.994 60.114 58.100 0.034 0.000 1.037 263 Y CB -1.236 37.251 38.460 0.043 0.000 0.849 263 Y HN 0.272 nan 8.280 nan 0.000 0.517 264 G N -1.187 107.738 108.800 0.208 0.000 2.848 264 G HA2 -0.063 3.897 3.960 0.000 0.000 0.208 264 G HA3 -0.063 3.897 3.960 0.000 0.000 0.208 264 G C 1.326 176.253 174.900 0.046 0.000 1.152 264 G CA 0.406 45.567 45.100 0.102 0.000 0.789 264 G HN 0.300 nan 8.290 nan 0.000 0.531 265 E N 0.415 120.632 120.200 0.028 0.000 2.318 265 E HA 0.024 4.374 4.350 0.000 0.000 0.193 265 E C 0.380 176.952 176.600 -0.047 0.000 0.998 265 E CA -0.007 56.383 56.400 -0.018 0.000 0.859 265 E CB 0.167 29.846 29.700 -0.034 0.000 0.812 265 E HN 0.160 nan 8.360 nan 0.000 0.492 266 R N -0.295 120.189 120.500 -0.026 0.000 2.331 266 R HA -0.149 4.191 4.340 0.000 0.000 0.335 266 R C -0.570 175.694 176.300 -0.060 0.000 1.089 266 R CA 0.780 56.861 56.100 -0.031 0.000 0.921 266 R CB -2.464 27.808 30.300 -0.046 0.000 2.657 266 R HN 0.146 nan 8.270 nan 0.000 0.496 267 A N 1.154 123.969 122.820 -0.009 0.000 2.371 267 A HA 0.921 5.241 4.320 0.000 0.000 0.311 267 A C 0.412 178.163 177.584 0.278 0.000 1.068 267 A CA 0.256 52.281 52.037 -0.021 0.000 0.744 267 A CB 2.374 21.277 19.000 -0.162 0.000 1.239 267 A HN 0.969 nan 8.150 nan 0.000 0.435 268 G N -0.584 108.449 108.800 0.388 0.000 2.619 268 G HA2 0.899 4.859 3.960 0.000 0.000 0.305 268 G HA3 0.899 4.859 3.960 0.000 0.000 0.305 268 G C -0.978 174.238 174.900 0.526 0.000 1.330 268 G CA 0.203 45.577 45.100 0.456 0.000 0.789 268 G HN 2.083 nan 8.290 nan 0.000 0.487 269 A N -1.277 121.750 122.820 0.345 0.000 2.612 269 A HA 0.777 5.097 4.320 0.000 0.000 0.293 269 A C -2.196 175.561 177.584 0.287 0.000 1.075 269 A CA -0.533 51.694 52.037 0.316 0.000 0.680 269 A CB 1.627 20.762 19.000 0.224 0.000 1.279 269 A HN 1.922 nan 8.150 nan 0.000 0.411 270 F N 0.996 121.007 119.950 0.101 0.000 2.547 270 F HA 0.755 5.282 4.527 -0.000 0.000 0.316 270 F C -0.442 175.364 175.800 0.011 0.000 1.121 270 F CA -0.004 58.027 58.000 0.052 0.000 0.911 270 F CB 2.315 41.348 39.000 0.056 0.000 1.179 270 F HN 0.535 nan 8.300 nan 0.000 0.443 271 T N 5.375 119.452 114.554 -0.795 0.000 2.876 271 T HA 0.649 4.999 4.350 0.000 0.000 0.289 271 T C -1.263 172.941 174.700 -0.826 0.000 1.014 271 T CA -0.658 61.067 62.100 -0.626 0.000 0.986 271 T CB 1.855 70.557 68.868 -0.277 0.000 1.021 271 T HN 0.386 nan 8.240 nan 0.000 0.458 272 V N 4.035 123.661 119.914 -0.480 0.000 2.448 272 V HA 0.452 4.572 4.120 0.000 0.000 0.295 272 V C -0.409 175.627 176.094 -0.096 0.000 1.025 272 V CA -0.978 61.149 62.300 -0.289 0.000 0.859 272 V CB 1.581 33.275 31.823 -0.215 0.000 0.988 272 V HN 0.748 nan 8.190 nan 0.000 0.431 273 I N 4.236 124.780 120.570 -0.043 0.000 2.297 273 I HA 0.364 4.534 4.170 0.000 0.000 0.291 273 I C 0.375 176.512 176.117 0.033 0.000 1.033 273 I CA 0.186 61.495 61.300 0.014 0.000 1.253 273 I CB 0.628 38.635 38.000 0.011 0.000 1.396 273 I HN 0.643 nan 8.210 nan 0.000 0.476 274 C N 5.571 124.890 119.300 0.032 0.000 2.548 274 C HA 0.456 4.916 4.460 0.000 0.000 0.412 274 C C 2.080 177.088 174.990 0.030 0.000 1.588 274 C CA -0.795 58.246 59.018 0.039 0.000 1.861 274 C CB 1.564 29.317 27.740 0.022 0.000 1.983 274 C HN 0.796 nan 8.230 nan 0.000 0.497 275 R N 0.138 120.654 120.500 0.026 0.000 2.210 275 R HA 0.156 4.496 4.340 0.000 0.000 0.203 275 R C -0.542 175.759 176.300 0.003 0.000 1.010 275 R CA 1.109 57.219 56.100 0.016 0.000 1.008 275 R CB -0.030 30.283 30.300 0.021 0.000 0.923 275 R HN 0.827 nan 8.270 nan 0.000 0.469 276 D N -2.826 117.569 120.400 -0.008 0.000 2.744 276 D HA 0.384 5.024 4.640 0.000 0.000 0.304 276 D C -0.207 176.066 176.300 -0.045 0.000 1.179 276 D CA -0.034 53.953 54.000 -0.022 0.000 1.024 276 D CB 1.750 42.539 40.800 -0.019 0.000 1.453 276 D HN -0.072 nan 8.370 nan 0.000 0.529 277 A N -0.095 122.690 122.820 -0.058 0.000 1.975 277 A HA -0.005 4.315 4.320 0.000 0.000 0.215 277 A C 1.718 179.255 177.584 -0.079 0.000 1.170 277 A CA 1.569 53.553 52.037 -0.088 0.000 0.656 277 A CB -0.440 18.508 19.000 -0.087 0.000 0.821 277 A HN 0.573 nan 8.150 nan 0.000 0.449 278 E N 0.672 120.839 120.200 -0.055 0.000 2.112 278 E HA -0.172 4.178 4.350 0.000 0.000 0.190 278 E C 1.776 178.351 176.600 -0.042 0.000 0.979 278 E CA 1.611 57.984 56.400 -0.046 0.000 0.814 278 E CB -0.340 29.341 29.700 -0.032 0.000 0.762 278 E HN 0.655 nan 8.360 nan 0.000 0.460 279 E N 0.102 120.282 120.200 -0.033 0.000 2.047 279 E HA -0.174 4.176 4.350 0.000 0.000 0.191 279 E C 1.997 178.574 176.600 -0.038 0.000 0.987 279 E CA 1.248 57.636 56.400 -0.022 0.000 0.799 279 E CB -0.340 29.360 29.700 0.000 0.000 0.752 279 E HN 0.364 nan 8.360 nan 0.000 0.449 280 A N 1.429 124.212 122.820 -0.060 0.000 1.873 280 A HA -0.253 4.067 4.320 0.000 0.000 0.218 280 A C 2.127 179.649 177.584 -0.104 0.000 1.193 280 A CA 1.929 53.907 52.037 -0.098 0.000 0.629 280 A CB -0.573 18.337 19.000 -0.150 0.000 0.826 280 A HN 0.178 nan 8.150 nan 0.000 0.447 281 K N -1.035 119.307 120.400 -0.098 0.000 2.211 281 K HA -0.117 4.203 4.320 0.000 0.000 0.204 281 K C 2.272 178.832 176.600 -0.066 0.000 1.047 281 K CA 1.331 57.566 56.287 -0.086 0.000 0.935 281 K CB -0.127 32.331 32.500 -0.071 0.000 0.728 281 K HN 0.404 nan 8.250 nan 0.000 0.452 282 R N -0.262 120.204 120.500 -0.057 0.000 2.127 282 R HA -0.006 4.334 4.340 0.000 0.000 0.217 282 R C 2.113 178.374 176.300 -0.066 0.000 1.074 282 R CA 0.495 56.564 56.100 -0.052 0.000 0.991 282 R CB 0.191 30.465 30.300 -0.043 0.000 0.895 282 R HN -0.015 nan 8.270 nan 0.000 0.450 283 V N 0.877 120.754 119.914 -0.063 0.000 2.407 283 V HA -0.181 3.939 4.120 0.000 0.000 0.245 283 V C 2.195 178.238 176.094 -0.084 0.000 1.041 283 V CA 1.817 64.083 62.300 -0.058 0.000 1.040 283 V CB -0.268 31.540 31.823 -0.025 0.000 0.671 283 V HN 0.278 nan 8.190 nan 0.000 0.455 284 E N 1.918 122.067 120.200 -0.085 0.000 2.049 284 E HA -0.259 4.091 4.350 0.000 0.000 0.198 284 E C 2.316 178.891 176.600 -0.041 0.000 1.007 284 E CA 2.417 58.774 56.400 -0.073 0.000 0.809 284 E CB -0.620 29.032 29.700 -0.080 0.000 0.749 284 E HN 0.662 nan 8.360 nan 0.000 0.450 285 S N -0.212 115.467 115.700 -0.036 0.000 2.359 285 S HA -0.239 4.231 4.470 0.000 0.000 0.224 285 S C 2.006 176.614 174.600 0.014 0.000 1.035 285 S CA 1.301 59.492 58.200 -0.014 0.000 1.018 285 S CB -0.536 62.654 63.200 -0.017 0.000 0.876 285 S HN 0.284 nan 8.310 nan 0.000 0.448 286 Q N 0.893 120.703 119.800 0.017 0.000 2.167 286 Q HA 0.172 4.512 4.340 0.000 0.000 0.202 286 Q C 2.330 178.458 176.000 0.214 0.000 0.970 286 Q CA 0.818 56.682 55.803 0.101 0.000 0.855 286 Q CB -0.554 28.136 28.738 -0.080 0.000 0.911 286 Q HN 0.579 nan 8.270 nan 0.000 0.438 287 L N 0.417 121.710 121.223 0.117 0.000 2.056 287 L HA -0.189 4.151 4.340 0.000 0.000 0.207 287 L C 2.335 179.240 176.870 0.059 0.000 1.078 287 L CA 1.263 56.144 54.840 0.069 0.000 0.749 287 L CB -0.150 41.863 42.059 -0.077 0.000 0.901 287 L HN 0.187 nan 8.230 nan 0.000 0.433 288 K N -0.156 120.262 120.400 0.029 0.000 2.062 288 K HA -0.125 4.195 4.320 0.000 0.000 0.205 288 K C 2.003 178.605 176.600 0.004 0.000 1.051 288 K CA 1.107 57.395 56.287 0.001 0.000 0.941 288 K CB -0.081 32.415 32.500 -0.006 0.000 0.719 288 K HN 0.199 nan 8.250 nan 0.000 0.440 289 I N 1.343 121.939 120.570 0.042 0.000 2.361 289 I HA -0.267 3.903 4.170 0.000 0.000 0.251 289 I C 2.226 178.369 176.117 0.043 0.000 1.133 289 I CA 0.861 62.188 61.300 0.046 0.000 1.413 289 I CB -0.024 38.029 38.000 0.089 0.000 1.073 289 I HN 0.192 nan 8.210 nan 0.000 0.424 290 L N 0.280 121.553 121.223 0.083 0.000 2.109 290 L HA -0.163 4.177 4.340 0.000 0.000 0.207 290 L C 2.369 179.225 176.870 -0.024 0.000 1.086 290 L CA 1.886 56.771 54.840 0.075 0.000 0.760 290 L CB -0.147 42.032 42.059 0.201 0.000 0.910 290 L HN 0.236 nan 8.230 nan 0.000 0.437 291 I N -0.905 119.619 120.570 -0.076 0.000 2.480 291 I HA -0.205 3.965 4.170 0.000 0.000 0.251 291 I C 2.596 178.521 176.117 -0.320 0.000 1.124 291 I CA 0.161 61.316 61.300 -0.241 0.000 1.444 291 I CB -0.302 37.557 38.000 -0.235 0.000 1.098 291 I HN 0.204 nan 8.210 nan 0.000 0.428 292 R N 2.260 122.646 120.500 -0.190 0.000 2.094 292 R HA -0.147 4.193 4.340 0.000 0.000 0.239 292 R C -0.949 175.251 176.300 -0.167 0.000 1.137 292 R CA 2.013 58.008 56.100 -0.176 0.000 0.943 292 R CB -1.951 28.287 30.300 -0.104 0.000 0.850 292 R HN 0.194 nan 8.270 nan 0.000 0.433 293 P HA 0.099 nan 4.420 nan 0.000 0.253 293 P C 0.591 177.842 177.300 -0.081 0.000 1.281 293 P CA 0.802 63.852 63.100 -0.083 0.000 0.792 293 P CB 0.057 31.728 31.700 -0.049 0.000 1.193 294 M N -1.473 118.041 119.600 -0.143 0.000 2.755 294 M HA 0.129 4.609 4.480 0.000 0.000 0.247 294 M C 0.724 177.008 176.300 -0.026 0.000 1.275 294 M CA 1.256 56.486 55.300 -0.118 0.000 1.252 294 M CB 0.185 32.677 32.600 -0.180 0.000 1.215 294 M HN -0.038 nan 8.290 nan 0.000 0.527 295 Y N -2.950 117.334 120.300 -0.027 0.000 2.954 295 Y HA 0.517 5.067 4.550 -0.000 0.000 0.267 295 Y C 0.935 176.800 175.900 -0.058 0.000 1.093 295 Y CA -0.081 57.999 58.100 -0.034 0.000 1.257 295 Y CB -0.405 38.041 38.460 -0.024 0.000 1.317 295 Y HN 0.300 nan 8.280 nan 0.000 0.587 296 S N 1.537 117.103 115.700 -0.223 0.000 1.887 296 S HA -0.396 4.074 4.470 0.000 0.000 0.215 296 S C 0.132 174.619 174.600 -0.189 0.000 0.989 296 S CA 2.597 60.670 58.200 -0.211 0.000 1.659 296 S CB -1.758 61.326 63.200 -0.193 0.000 2.260 296 S HN 1.121 nan 8.310 nan 0.000 0.556 297 N N 0.285 118.972 118.700 -0.021 0.000 2.598 297 N HA 0.738 5.479 4.740 0.000 0.000 0.263 297 N C -3.329 172.361 175.510 0.301 0.000 1.254 297 N CA -1.235 51.861 53.050 0.076 0.000 0.863 297 N CB 1.734 40.189 38.487 -0.053 0.000 1.586 297 N HN 0.275 nan 8.380 nan 0.000 0.491 298 P HA 0.447 nan 4.420 nan 0.000 0.283 298 P C -2.686 174.606 177.300 -0.012 0.000 1.278 298 P CA -1.650 61.507 63.100 0.095 0.000 0.834 298 P CB 0.215 31.972 31.700 0.095 0.000 1.150 299 P HA 0.060 nan 4.420 nan 0.000 0.264 299 P C 1.232 178.457 177.300 -0.125 0.000 1.229 299 P CA 0.113 63.157 63.100 -0.093 0.000 0.780 299 P CB 0.277 31.910 31.700 -0.113 0.000 0.808 300 M N 2.820 122.368 119.600 -0.086 0.000 2.213 300 M HA -0.179 4.301 4.480 0.000 0.000 0.263 300 M C 1.550 177.769 176.300 -0.135 0.000 1.062 300 M CA 1.521 56.759 55.300 -0.104 0.000 1.105 300 M CB -0.719 31.852 32.600 -0.050 0.000 1.385 300 M HN 0.180 nan 8.290 nan 0.000 0.417 301 N N 1.009 119.641 118.700 -0.114 0.000 2.006 301 N HA -0.142 4.598 4.740 0.000 0.000 0.196 301 N C 1.973 177.389 175.510 -0.158 0.000 1.057 301 N CA 2.079 55.062 53.050 -0.112 0.000 0.853 301 N CB -0.398 38.042 38.487 -0.078 0.000 1.051 301 N HN 0.529 nan 8.380 nan 0.000 0.423 302 G N 0.579 109.271 108.800 -0.181 0.000 2.505 302 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 302 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 302 G C 1.558 176.245 174.900 -0.354 0.000 1.145 302 G CA 1.369 46.336 45.100 -0.222 0.000 0.761 302 G HN 0.529 nan 8.290 nan 0.000 0.571 303 A N 0.270 122.771 122.820 -0.532 0.000 1.933 303 A HA -0.020 4.300 4.320 0.000 0.000 0.218 303 A C 2.493 179.869 177.584 -0.347 0.000 1.175 303 A CA 1.633 53.163 52.037 -0.845 0.000 0.628 303 A CB -0.310 18.211 19.000 -0.799 0.000 0.814 303 A HN 0.350 nan 8.150 nan 0.000 0.444 304 R N -0.706 119.658 120.500 -0.227 0.000 2.062 304 R HA 0.035 4.375 4.340 0.000 0.000 0.229 304 R C 2.101 178.329 176.300 -0.120 0.000 1.128 304 R CA 1.353 57.376 56.100 -0.128 0.000 0.960 304 R CB -0.555 29.683 30.300 -0.103 0.000 0.855 304 R HN 0.580 nan 8.270 nan 0.000 0.432 305 I N 0.924 121.408 120.570 -0.144 0.000 2.099 305 I HA -0.294 3.876 4.170 0.000 0.000 0.239 305 I C 2.715 178.727 176.117 -0.175 0.000 1.066 305 I CA 1.538 62.754 61.300 -0.140 0.000 1.324 305 I CB -0.585 37.332 38.000 -0.139 0.000 1.037 305 I HN 0.146 nan 8.210 nan 0.000 0.401 306 A N 0.199 122.883 122.820 -0.226 0.000 1.892 306 A HA -0.294 4.026 4.320 0.000 0.000 0.218 306 A C 2.510 179.960 177.584 -0.224 0.000 1.188 306 A CA 2.582 54.431 52.037 -0.314 0.000 0.631 306 A CB -1.002 17.731 19.000 -0.445 0.000 0.822 306 A HN 0.505 nan 8.150 nan 0.000 0.447 307 S N -1.019 114.639 115.700 -0.070 0.000 2.383 307 S HA -0.118 4.352 4.470 0.000 0.000 0.227 307 S C 1.913 176.471 174.600 -0.070 0.000 1.026 307 S CA 1.453 59.635 58.200 -0.030 0.000 0.981 307 S CB -0.417 62.833 63.200 0.084 0.000 0.818 307 S HN 0.354 nan 8.310 nan 0.000 0.472 308 L N 1.399 122.575 121.223 -0.079 0.000 2.056 308 L HA 0.167 4.507 4.340 0.000 0.000 0.207 308 L C 2.225 179.045 176.870 -0.083 0.000 1.078 308 L CA 1.527 56.327 54.840 -0.068 0.000 0.749 308 L CB -0.642 41.378 42.059 -0.065 0.000 0.901 308 L HN 0.417 nan 8.230 nan 0.000 0.433 309 I N -1.328 119.160 120.570 -0.136 0.000 2.113 309 I HA -0.341 3.829 4.170 0.000 0.000 0.238 309 I C 2.329 178.361 176.117 -0.142 0.000 1.070 309 I CA 1.327 62.530 61.300 -0.162 0.000 1.332 309 I CB -0.298 37.520 38.000 -0.305 0.000 1.044 309 I HN 0.203 nan 8.210 nan 0.000 0.402 310 L N 0.434 121.534 121.223 -0.204 0.000 2.079 310 L HA -0.220 4.120 4.340 0.000 0.000 0.210 310 L C 1.502 178.342 176.870 -0.050 0.000 1.081 310 L CA 1.320 56.078 54.840 -0.136 0.000 0.752 310 L CB -0.623 41.322 42.059 -0.189 0.000 0.896 310 L HN 0.387 nan 8.230 nan 0.000 0.433 311 N N -0.947 117.723 118.700 -0.050 0.000 2.268 311 N HA 0.040 4.780 4.740 0.000 0.000 0.204 311 N C -0.177 175.326 175.510 -0.010 0.000 1.124 311 N CA 0.290 53.328 53.050 -0.020 0.000 0.838 311 N CB 0.689 39.166 38.487 -0.015 0.000 0.994 311 N HN 0.140 nan 8.380 nan 0.000 0.489 312 T N 1.620 116.167 114.554 -0.011 0.000 2.912 312 T HA 0.232 4.582 4.350 0.000 0.000 0.326 312 T C -1.775 172.934 174.700 0.015 0.000 1.080 312 T CA -1.430 60.669 62.100 -0.001 0.000 1.000 312 T CB 2.560 71.424 68.868 -0.007 0.000 1.008 312 T HN -0.138 nan 8.240 nan 0.000 0.473 313 P HA -0.267 nan 4.420 nan 0.000 0.222 313 P C 1.378 178.697 177.300 0.032 0.000 1.147 313 P CA 1.544 64.659 63.100 0.024 0.000 0.958 313 P CB 0.292 32.002 31.700 0.016 0.000 0.788 314 E N -1.146 119.070 120.200 0.027 0.000 2.106 314 E HA -0.096 4.254 4.350 0.000 0.000 0.192 314 E C 2.173 178.799 176.600 0.044 0.000 0.984 314 E CA 0.853 57.271 56.400 0.030 0.000 0.806 314 E CB -1.156 28.557 29.700 0.021 0.000 0.750 314 E HN 0.277 nan 8.360 nan 0.000 0.458 315 L N 0.139 121.385 121.223 0.039 0.000 2.023 315 L HA -0.038 4.302 4.340 0.000 0.000 0.205 315 L C 2.689 179.621 176.870 0.102 0.000 1.073 315 L CA 1.124 55.992 54.840 0.046 0.000 0.745 315 L CB -0.331 41.731 42.059 0.005 0.000 0.900 315 L HN 0.095 nan 8.230 nan 0.000 0.435 316 R N 0.837 121.402 120.500 0.107 0.000 2.105 316 R HA -0.215 4.125 4.340 0.000 0.000 0.239 316 R C 2.229 178.661 176.300 0.221 0.000 1.135 316 R CA 1.630 57.863 56.100 0.221 0.000 0.967 316 R CB -0.029 30.370 30.300 0.166 0.000 0.861 316 R HN 0.276 nan 8.270 nan 0.000 0.442 317 K N 0.434 120.902 120.400 0.114 0.000 1.991 317 K HA -0.235 4.085 4.320 0.000 0.000 0.212 317 K C 2.110 178.744 176.600 0.057 0.000 1.049 317 K CA 2.131 58.454 56.287 0.060 0.000 0.932 317 K CB -0.239 32.283 32.500 0.036 0.000 0.717 317 K HN 0.293 nan 8.250 nan 0.000 0.441 318 E N 0.066 120.316 120.200 0.083 0.000 2.085 318 E HA -0.257 4.093 4.350 0.000 0.000 0.194 318 E C 1.825 178.495 176.600 0.116 0.000 0.994 318 E CA 1.442 57.891 56.400 0.082 0.000 0.801 318 E CB -0.199 29.549 29.700 0.081 0.000 0.743 318 E HN 0.402 nan 8.360 nan 0.000 0.453 319 W N 1.274 122.558 121.300 -0.026 0.000 2.302 319 W HA -0.240 4.420 4.660 0.000 0.000 0.320 319 W C 1.780 178.270 176.519 -0.049 0.000 1.241 319 W CA 1.983 59.307 57.345 -0.035 0.000 1.264 319 W CB -0.673 28.768 29.460 -0.032 0.000 1.154 319 W HN 0.138 nan 8.180 nan 0.000 0.483 320 L N -0.504 120.565 121.223 -0.256 0.000 2.217 320 L HA -0.181 4.159 4.340 0.000 0.000 0.211 320 L C 2.293 178.994 176.870 -0.282 0.000 1.107 320 L CA 0.721 55.299 54.840 -0.438 0.000 0.783 320 L CB -1.084 40.784 42.059 -0.319 0.000 0.919 320 L HN -0.150 nan 8.230 nan 0.000 0.442 321 V N 0.016 119.842 119.914 -0.146 0.000 2.307 321 V HA -0.260 3.860 4.120 0.000 0.000 0.245 321 V C 2.268 178.305 176.094 -0.096 0.000 1.045 321 V CA 1.814 64.058 62.300 -0.092 0.000 1.024 321 V CB -0.282 31.521 31.823 -0.034 0.000 0.651 321 V HN 0.461 nan 8.190 nan 0.000 0.449 322 E N -0.591 119.565 120.200 -0.073 0.000 2.347 322 E HA -0.087 4.263 4.350 0.000 0.000 0.196 322 E C 1.956 178.474 176.600 -0.136 0.000 1.008 322 E CA 0.696 57.081 56.400 -0.025 0.000 0.852 322 E CB 0.164 29.909 29.700 0.076 0.000 0.783 322 E HN 0.448 nan 8.360 nan 0.000 0.505 323 V N 0.953 120.672 119.914 -0.324 0.000 3.406 323 V HA -0.061 4.059 4.120 0.000 0.000 0.263 323 V C 1.976 177.795 176.094 -0.459 0.000 1.172 323 V CA 0.897 62.900 62.300 -0.495 0.000 1.140 323 V CB -0.037 31.319 31.823 -0.779 0.000 0.784 323 V HN 0.079 nan 8.190 nan 0.000 0.467 324 K N 0.684 120.897 120.400 -0.312 0.000 2.128 324 K HA 0.111 4.431 4.320 0.000 0.000 0.202 324 K C 2.205 178.718 176.600 -0.144 0.000 1.050 324 K CA 1.170 57.326 56.287 -0.219 0.000 0.966 324 K CB -0.549 31.850 32.500 -0.169 0.000 0.759 324 K HN 0.444 nan 8.250 nan 0.000 0.454 325 G N 1.315 110.050 108.800 -0.108 0.000 2.422 325 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 325 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 325 G C 1.621 176.502 174.900 -0.032 0.000 1.146 325 G CA 0.658 45.733 45.100 -0.041 0.000 0.769 325 G HN 0.165 nan 8.290 nan 0.000 0.547 326 M N 0.704 120.228 119.600 -0.127 0.000 2.099 326 M HA 0.041 4.521 4.480 0.000 0.000 0.262 326 M C 3.088 179.414 176.300 0.043 0.000 1.067 326 M CA 1.366 56.542 55.300 -0.207 0.000 1.124 326 M CB -0.283 31.997 32.600 -0.533 0.000 1.353 326 M HN 0.300 nan 8.290 nan 0.000 0.410 327 A N 0.527 123.301 122.820 -0.076 0.000 1.902 327 A HA -0.186 4.134 4.320 0.000 0.000 0.217 327 A C 1.701 179.327 177.584 0.071 0.000 1.181 327 A CA 2.036 54.094 52.037 0.035 0.000 0.623 327 A CB -0.741 18.191 19.000 -0.113 0.000 0.818 327 A HN 0.367 nan 8.150 nan 0.000 0.443 328 D N -0.717 119.698 120.400 0.025 0.000 2.087 328 D HA -0.175 4.465 4.640 0.000 0.000 0.192 328 D C 2.107 178.446 176.300 0.064 0.000 0.993 328 D CA 1.495 55.514 54.000 0.031 0.000 0.828 328 D CB -0.390 40.415 40.800 0.010 0.000 0.968 328 D HN 0.467 nan 8.370 nan 0.000 0.448 329 R N 0.471 121.028 120.500 0.095 0.000 2.091 329 R HA -0.109 4.231 4.340 0.000 0.000 0.238 329 R C 2.436 178.816 176.300 0.133 0.000 1.136 329 R CA 0.964 57.135 56.100 0.118 0.000 0.959 329 R CB -0.380 30.025 30.300 0.176 0.000 0.856 329 R HN 0.214 nan 8.270 nan 0.000 0.437 330 I N 0.507 121.191 120.570 0.190 0.000 2.286 330 I HA -0.298 3.872 4.170 0.000 0.000 0.248 330 I C 2.291 178.462 176.117 0.089 0.000 1.115 330 I CA 1.201 62.592 61.300 0.152 0.000 1.392 330 I CB -0.221 37.887 38.000 0.181 0.000 1.065 330 I HN 0.220 nan 8.210 nan 0.000 0.418 331 I N 0.550 121.170 120.570 0.083 0.000 2.179 331 I HA -0.322 3.848 4.170 0.000 0.000 0.242 331 I C 2.858 178.998 176.117 0.039 0.000 1.088 331 I CA 1.812 63.145 61.300 0.055 0.000 1.357 331 I CB -0.319 37.709 38.000 0.047 0.000 1.051 331 I HN 0.339 nan 8.210 nan 0.000 0.409 332 S N 0.907 116.628 115.700 0.036 0.000 2.370 332 S HA -0.224 4.246 4.470 0.000 0.000 0.226 332 S C 2.101 176.710 174.600 0.014 0.000 1.033 332 S CA 1.121 59.334 58.200 0.022 0.000 1.011 332 S CB -0.260 62.950 63.200 0.018 0.000 0.852 332 S HN 0.254 nan 8.310 nan 0.000 0.457 333 M N 1.585 121.196 119.600 0.018 0.000 2.175 333 M HA 0.046 4.526 4.480 0.000 0.000 0.264 333 M C 2.395 178.694 176.300 -0.003 0.000 1.063 333 M CA 1.280 56.582 55.300 0.003 0.000 1.119 333 M CB -1.326 31.276 32.600 0.003 0.000 1.377 333 M HN 0.449 nan 8.290 nan 0.000 0.415 334 R N -0.539 119.967 120.500 0.011 0.000 2.070 334 R HA -0.098 4.242 4.340 0.000 0.000 0.233 334 R C 2.265 178.564 176.300 -0.001 0.000 1.137 334 R CA 1.921 58.026 56.100 0.009 0.000 0.945 334 R CB -1.063 29.256 30.300 0.031 0.000 0.845 334 R HN 0.329 nan 8.270 nan 0.000 0.430 335 T N 1.542 116.101 114.554 0.009 0.000 2.536 335 T HA -0.284 4.066 4.350 0.000 0.000 0.263 335 T C 1.892 176.588 174.700 -0.007 0.000 1.115 335 T CA 1.814 63.918 62.100 0.007 0.000 1.180 335 T CB -0.377 68.496 68.868 0.009 0.000 0.864 335 T HN 0.376 nan 8.240 nan 0.000 0.419 336 Q N 0.020 119.813 119.800 -0.012 0.000 2.181 336 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 336 Q C 2.340 178.313 176.000 -0.045 0.000 0.980 336 Q CA 1.050 56.839 55.803 -0.023 0.000 0.862 336 Q CB -0.336 28.391 28.738 -0.019 0.000 0.905 336 Q HN 0.361 nan 8.270 nan 0.000 0.429 337 L N -0.166 121.022 121.223 -0.057 0.000 1.994 337 L HA -0.180 4.160 4.340 0.000 0.000 0.208 337 L C 2.120 178.903 176.870 -0.144 0.000 1.071 337 L CA 1.493 56.268 54.840 -0.108 0.000 0.745 337 L CB -0.576 41.412 42.059 -0.118 0.000 0.892 337 L HN -0.020 nan 8.230 nan 0.000 0.431 338 V N -0.784 119.074 119.914 -0.094 0.000 2.282 338 V HA -0.348 3.772 4.120 0.000 0.000 0.249 338 V C 2.774 178.851 176.094 -0.028 0.000 1.057 338 V CA 2.005 64.281 62.300 -0.040 0.000 1.032 338 V CB -1.170 30.673 31.823 0.033 0.000 0.645 338 V HN 0.679 nan 8.190 nan 0.000 0.447 339 S N 0.420 116.102 115.700 -0.029 0.000 2.351 339 S HA -0.271 4.199 4.470 0.000 0.000 0.220 339 S C 1.820 176.394 174.600 -0.044 0.000 1.035 339 S CA 2.475 60.661 58.200 -0.023 0.000 1.031 339 S CB -0.573 62.615 63.200 -0.019 0.000 0.928 339 S HN 0.746 nan 8.310 nan 0.000 0.433 340 N N 0.770 119.430 118.700 -0.068 0.000 2.166 340 N HA 0.045 4.785 4.740 0.000 0.000 0.186 340 N C 1.783 177.225 175.510 -0.114 0.000 1.019 340 N CA 1.215 54.218 53.050 -0.078 0.000 0.856 340 N CB -0.298 38.141 38.487 -0.080 0.000 0.993 340 N HN 0.314 nan 8.380 nan 0.000 0.426 341 L N 1.234 122.359 121.223 -0.162 0.000 1.990 341 L HA -0.259 4.081 4.340 0.000 0.000 0.213 341 L C 2.193 178.997 176.870 -0.111 0.000 1.072 341 L CA 1.462 56.172 54.840 -0.216 0.000 0.755 341 L CB -0.376 41.435 42.059 -0.412 0.000 0.889 341 L HN 0.206 nan 8.230 nan 0.000 0.432 342 K N -0.199 120.182 120.400 -0.031 0.000 2.057 342 K HA -0.216 4.104 4.320 0.000 0.000 0.207 342 K C 2.154 178.721 176.600 -0.055 0.000 1.049 342 K CA 1.083 57.365 56.287 -0.008 0.000 0.931 342 K CB -0.279 32.232 32.500 0.018 0.000 0.714 342 K HN 0.178 nan 8.250 nan 0.000 0.440 343 K N 1.769 122.133 120.400 -0.059 0.000 2.209 343 K HA -0.155 4.165 4.320 0.000 0.000 0.204 343 K C 1.325 177.878 176.600 -0.079 0.000 1.048 343 K CA 1.458 57.712 56.287 -0.055 0.000 0.940 343 K CB 0.170 32.645 32.500 -0.042 0.000 0.729 343 K HN 0.081 nan 8.250 nan 0.000 0.451 344 E N -0.357 119.762 120.200 -0.135 0.000 2.435 344 E HA 0.013 4.363 4.350 0.000 0.000 0.195 344 E C 0.743 177.126 176.600 -0.362 0.000 1.029 344 E CA 0.835 57.129 56.400 -0.177 0.000 0.865 344 E CB 0.244 29.841 29.700 -0.172 0.000 0.833 344 E HN 0.591 nan 8.360 nan 0.000 0.510 345 G N 1.650 110.260 108.800 -0.317 0.000 2.135 345 G HA2 -0.225 3.735 3.960 0.000 0.000 0.183 345 G HA3 -0.225 3.735 3.960 0.000 0.000 0.183 345 G C 0.238 175.001 174.900 -0.229 0.000 1.004 345 G CA 0.318 45.284 45.100 -0.223 0.000 0.677 345 G HN 0.170 nan 8.290 nan 0.000 0.512 346 S N -0.060 115.500 115.700 -0.233 0.000 2.525 346 S HA 0.450 4.920 4.470 0.000 0.000 0.285 346 S C 1.601 176.258 174.600 0.095 0.000 1.283 346 S CA 0.837 59.073 58.200 0.060 0.000 1.072 346 S CB 1.156 64.563 63.200 0.345 0.000 0.867 346 S HN 0.709 nan 8.310 nan 0.000 0.492 347 S N 3.314 119.034 115.700 0.033 0.000 2.446 347 S HA 0.068 4.538 4.470 0.000 0.000 0.225 347 S C 0.396 174.832 174.600 -0.274 0.000 1.016 347 S CA 0.437 58.532 58.200 -0.175 0.000 0.943 347 S CB -0.220 62.776 63.200 -0.339 0.000 0.786 347 S HN 0.854 nan 8.310 nan 0.000 0.508 348 H N 1.225 120.321 119.070 0.043 0.000 2.597 348 H HA 0.333 4.889 4.556 0.000 0.000 0.370 348 H C 0.270 175.394 175.328 -0.339 0.000 1.281 348 H CA -0.268 55.652 56.048 -0.214 0.000 1.422 348 H CB 0.235 29.783 29.762 -0.356 0.000 1.524 348 H HN 0.105 nan 8.280 nan 0.000 0.607 349 N N 1.085 119.600 118.700 -0.309 0.000 2.406 349 N HA -0.003 4.737 4.740 0.000 0.000 0.251 349 N C -1.070 174.192 175.510 -0.413 0.000 1.069 349 N CA -0.374 52.538 53.050 -0.230 0.000 0.947 349 N CB 0.109 38.527 38.487 -0.116 0.000 1.111 349 N HN 0.559 nan 8.380 nan 0.000 0.497 350 W N 2.208 123.540 121.300 0.053 0.000 3.067 350 W HA 0.220 4.880 4.660 0.000 0.000 0.417 350 W C 1.707 178.107 176.519 -0.198 0.000 1.029 350 W CA -0.547 56.718 57.345 -0.133 0.000 1.992 350 W CB 0.293 29.682 29.460 -0.119 0.000 1.122 350 W HN 0.614 nan 8.180 nan 0.000 0.681 351 Q N 0.817 120.673 119.800 0.094 0.000 2.135 351 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 351 Q C 2.308 178.381 176.000 0.123 0.000 0.981 351 Q CA 2.420 58.288 55.803 0.108 0.000 0.856 351 Q CB -0.310 28.494 28.738 0.111 0.000 0.902 351 Q HN 0.473 nan 8.270 nan 0.000 0.425 352 H N -0.384 118.761 119.070 0.125 0.000 2.422 352 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 352 H C 2.039 177.477 175.328 0.183 0.000 1.098 352 H CA 1.420 57.559 56.048 0.151 0.000 1.315 352 H CB -0.796 29.067 29.762 0.169 0.000 1.382 352 H HN 0.382 nan 8.280 nan 0.000 0.523 353 I N 1.787 122.293 120.570 -0.106 0.000 2.151 353 I HA -0.266 3.904 4.170 0.000 0.000 0.243 353 I C 2.333 178.486 176.117 0.060 0.000 1.080 353 I CA 2.385 63.684 61.300 -0.001 0.000 1.339 353 I CB -0.249 37.739 38.000 -0.021 0.000 1.039 353 I HN 0.467 nan 8.210 nan 0.000 0.409 354 T N -4.156 110.434 114.554 0.060 0.000 3.060 354 T HA 0.066 4.417 4.350 0.000 0.000 0.249 354 T C 1.271 176.018 174.700 0.078 0.000 1.079 354 T CA 0.084 62.222 62.100 0.063 0.000 1.013 354 T CB 0.014 68.912 68.868 0.049 0.000 0.975 354 T HN 0.113 nan 8.240 nan 0.000 0.518 355 D N 1.657 122.119 120.400 0.102 0.000 2.110 355 D HA 0.075 4.715 4.640 0.000 0.000 0.202 355 D C 1.046 177.422 176.300 0.127 0.000 0.975 355 D CA 0.817 54.885 54.000 0.113 0.000 0.839 355 D CB -0.298 40.587 40.800 0.141 0.000 0.996 355 D HN 0.469 nan 8.370 nan 0.000 0.464 356 Q N -0.160 119.737 119.800 0.162 0.000 2.428 356 Q HA 0.257 4.597 4.340 0.000 0.000 0.276 356 Q C -0.291 175.788 176.000 0.131 0.000 1.059 356 Q CA 0.149 56.054 55.803 0.171 0.000 0.923 356 Q CB 0.775 29.646 28.738 0.221 0.000 1.283 356 Q HN 0.211 nan 8.270 nan 0.000 0.447 357 I N -1.753 118.893 120.570 0.126 0.000 2.846 357 I HA 0.915 5.085 4.170 0.000 0.000 0.307 357 I C 0.407 176.566 176.117 0.070 0.000 1.053 357 I CA -0.255 61.106 61.300 0.102 0.000 1.050 357 I CB 1.642 39.709 38.000 0.111 0.000 1.239 357 I HN 0.700 nan 8.210 nan 0.000 0.439 358 G N 2.659 111.487 108.800 0.047 0.000 2.512 358 G HA2 -0.177 3.783 3.960 0.000 0.000 0.210 358 G HA3 -0.177 3.783 3.960 0.000 0.000 0.210 358 G C 0.177 174.957 174.900 -0.201 0.000 1.295 358 G CA -0.073 44.985 45.100 -0.069 0.000 0.934 358 G HN 0.735 nan 8.290 nan 0.000 0.554 359 M N -0.173 119.089 119.600 -0.563 0.000 2.419 359 M HA 0.281 4.761 4.480 0.000 0.000 0.264 359 M C 0.515 176.406 176.300 -0.681 0.000 1.082 359 M CA 1.063 55.905 55.300 -0.763 0.000 1.119 359 M CB -0.036 31.837 32.600 -1.211 0.000 1.398 359 M HN 0.281 nan 8.290 nan 0.000 0.453 360 F N -1.356 118.545 119.950 -0.082 0.000 2.525 360 F HA 0.475 5.002 4.527 -0.000 0.000 0.346 360 F C 0.083 175.914 175.800 0.053 0.000 1.072 360 F CA -1.831 56.164 58.000 -0.008 0.000 1.033 360 F CB 0.727 39.710 39.000 -0.029 0.000 1.324 360 F HN -0.162 nan 8.300 nan 0.000 0.491 361 C N 0.802 120.317 119.300 0.358 0.000 2.797 361 C HA 0.698 5.158 4.460 0.000 0.000 0.306 361 C C -1.451 173.775 174.990 0.394 0.000 1.207 361 C CA -0.852 58.345 59.018 0.298 0.000 1.507 361 C CB 0.629 28.494 27.740 0.208 0.000 2.028 361 C HN 0.635 nan 8.230 nan 0.000 0.475 362 F N 4.457 124.517 119.950 0.182 0.000 2.453 362 F HA 0.312 4.839 4.527 0.000 0.000 0.358 362 F C 1.673 177.633 175.800 0.266 0.000 1.129 362 F CA -0.099 57.971 58.000 0.117 0.000 1.200 362 F CB 1.126 40.092 39.000 -0.056 0.000 1.431 362 F HN 0.836 nan 8.300 nan 0.000 0.503 363 T N -0.472 114.194 114.554 0.186 0.000 2.881 363 T HA 0.055 4.405 4.350 0.000 0.000 0.270 363 T C 1.868 176.689 174.700 0.202 0.000 1.068 363 T CA 1.249 63.542 62.100 0.322 0.000 1.131 363 T CB -0.458 68.574 68.868 0.272 0.000 0.871 363 T HN 1.156 nan 8.240 nan 0.000 0.479 364 G N 0.940 109.682 108.800 -0.098 0.000 2.176 364 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 364 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 364 G C 0.030 174.877 174.900 -0.087 0.000 0.979 364 G CA 0.118 45.136 45.100 -0.137 0.000 0.641 364 G HN 0.678 nan 8.290 nan 0.000 0.530 365 L N 0.469 121.672 121.223 -0.032 0.000 2.514 365 L HA 0.318 4.658 4.340 0.000 0.000 0.280 365 L C 0.950 177.784 176.870 -0.060 0.000 1.223 365 L CA 0.140 54.967 54.840 -0.021 0.000 0.864 365 L CB 0.408 42.471 42.059 0.007 0.000 1.118 365 L HN 0.127 nan 8.230 nan 0.000 0.494 366 K N 3.867 124.239 120.400 -0.048 0.000 2.098 366 K HA 0.243 4.563 4.320 0.000 0.000 0.257 366 K C -1.654 174.926 176.600 -0.032 0.000 0.999 366 K CA -1.298 54.963 56.287 -0.044 0.000 0.924 366 K CB 0.178 32.656 32.500 -0.036 0.000 1.028 366 K HN 0.182 nan 8.250 nan 0.000 0.466 367 P HA -0.187 nan 4.420 nan 0.000 0.218 367 P C -0.056 177.236 177.300 -0.013 0.000 1.146 367 P CA 1.312 64.402 63.100 -0.016 0.000 0.813 367 P CB 0.259 31.954 31.700 -0.009 0.000 0.778 368 E N -0.714 119.478 120.200 -0.014 0.000 2.216 368 E HA -0.116 4.234 4.350 0.000 0.000 0.192 368 E C 2.003 178.595 176.600 -0.013 0.000 0.988 368 E CA 0.842 57.235 56.400 -0.011 0.000 0.834 368 E CB -0.666 29.027 29.700 -0.011 0.000 0.772 368 E HN 0.427 nan 8.360 nan 0.000 0.479 369 Q N 0.130 119.920 119.800 -0.017 0.000 2.212 369 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 369 Q C 2.143 178.130 176.000 -0.022 0.000 0.950 369 Q CA 0.876 56.667 55.803 -0.019 0.000 0.863 369 Q CB 0.113 28.837 28.738 -0.022 0.000 0.944 369 Q HN 0.130 nan 8.270 nan 0.000 0.465 370 V N 1.382 121.282 119.914 -0.023 0.000 2.358 370 V HA -0.223 3.897 4.120 0.000 0.000 0.246 370 V C 1.949 178.024 176.094 -0.032 0.000 1.047 370 V CA 1.780 64.064 62.300 -0.027 0.000 1.035 370 V CB -0.307 31.504 31.823 -0.019 0.000 0.658 370 V HN 0.329 nan 8.190 nan 0.000 0.452 371 E N -0.437 119.750 120.200 -0.022 0.000 2.072 371 E HA -0.190 4.160 4.350 0.000 0.000 0.191 371 E C 2.518 179.105 176.600 -0.022 0.000 0.985 371 E CA 0.925 57.313 56.400 -0.021 0.000 0.801 371 E CB -0.081 29.614 29.700 -0.009 0.000 0.750 371 E HN 0.411 nan 8.360 nan 0.000 0.452 372 R N 0.163 120.658 120.500 -0.009 0.000 2.092 372 R HA -0.116 4.224 4.340 0.000 0.000 0.231 372 R C 2.272 178.599 176.300 0.045 0.000 1.119 372 R CA 0.538 56.643 56.100 0.009 0.000 0.970 372 R CB -0.148 30.162 30.300 0.017 0.000 0.864 372 R HN 0.123 nan 8.270 nan 0.000 0.440 373 L N 0.511 121.755 121.223 0.034 0.000 2.042 373 L HA -0.195 4.145 4.340 0.000 0.000 0.210 373 L C 2.043 178.929 176.870 0.026 0.000 1.076 373 L CA 1.945 56.821 54.840 0.061 0.000 0.749 373 L CB -0.982 41.056 42.059 -0.035 0.000 0.893 373 L HN 0.156 nan 8.230 nan 0.000 0.432 374 T N -1.116 113.371 114.554 -0.111 0.000 2.737 374 T HA -0.193 4.157 4.350 0.000 0.000 0.265 374 T C 1.952 176.544 174.700 -0.180 0.000 1.038 374 T CA 1.641 63.550 62.100 -0.319 0.000 1.144 374 T CB 0.051 68.716 68.868 -0.338 0.000 0.866 374 T HN 0.246 nan 8.240 nan 0.000 0.434 375 K N 0.733 121.088 120.400 -0.075 0.000 2.007 375 K HA -0.017 4.303 4.320 0.000 0.000 0.206 375 K C 2.203 178.777 176.600 -0.042 0.000 1.047 375 K CA 1.230 57.498 56.287 -0.033 0.000 0.937 375 K CB 0.104 32.590 32.500 -0.023 0.000 0.718 375 K HN 0.317 nan 8.250 nan 0.000 0.438 376 E N -1.212 118.953 120.200 -0.059 0.000 2.190 376 E HA -0.033 4.317 4.350 0.000 0.000 0.191 376 E C 1.166 177.531 176.600 -0.392 0.000 0.978 376 E CA 0.655 56.921 56.400 -0.225 0.000 0.839 376 E CB 0.262 29.765 29.700 -0.328 0.000 0.787 376 E HN 0.264 nan 8.360 nan 0.000 0.473 377 F N -0.198 119.752 119.950 0.000 0.000 2.682 377 F HA 0.231 4.758 4.527 -0.000 0.000 0.308 377 F C 0.697 176.615 175.800 0.197 0.000 1.093 377 F CA -0.122 57.940 58.000 0.103 0.000 1.244 377 F CB 0.925 39.885 39.000 -0.066 0.000 1.052 377 F HN -0.283 nan 8.300 nan 0.000 0.573 378 S N 0.858 116.687 115.700 0.214 0.000 3.586 378 S HA -0.201 4.269 4.470 0.000 0.000 0.309 378 S C 0.049 174.788 174.600 0.232 0.000 1.195 378 S CA 0.152 58.476 58.200 0.207 0.000 0.895 378 S CB -1.991 61.386 63.200 0.295 0.000 0.983 378 S HN 0.274 nan 8.310 nan 0.000 0.563 379 I N 1.919 122.538 120.570 0.082 0.000 2.297 379 I HA 0.316 4.486 4.170 0.000 0.000 0.291 379 I C -0.115 175.904 176.117 -0.164 0.000 1.033 379 I CA -0.318 61.039 61.300 0.095 0.000 1.253 379 I CB 0.538 38.594 38.000 0.094 0.000 1.396 379 I HN 0.144 nan 8.210 nan 0.000 0.476 380 Y N 7.884 128.275 120.300 0.152 0.000 2.383 380 Y HA 0.524 5.075 4.550 0.000 0.000 0.344 380 Y C 0.438 176.372 175.900 0.058 0.000 0.986 380 Y CA -0.485 57.686 58.100 0.118 0.000 1.175 380 Y CB 0.860 39.416 38.460 0.159 0.000 1.152 380 Y HN 0.499 nan 8.280 nan 0.000 0.511 381 M N 0.509 120.184 119.600 0.124 0.000 2.664 381 M HA 0.669 5.149 4.480 0.000 0.000 0.279 381 M C -0.723 175.629 176.300 0.087 0.000 1.275 381 M CA -1.051 54.306 55.300 0.095 0.000 0.829 381 M CB 2.066 34.700 32.600 0.058 0.000 1.727 381 M HN 0.421 nan 8.290 nan 0.000 0.459 382 T N -0.970 113.629 114.554 0.074 0.000 2.899 382 T HA 0.355 4.705 4.350 0.000 0.000 0.295 382 T C 0.685 175.412 174.700 0.045 0.000 1.033 382 T CA -0.784 61.353 62.100 0.062 0.000 1.084 382 T CB 0.753 69.651 68.868 0.051 0.000 0.979 382 T HN 0.728 nan 8.240 nan 0.000 0.532 383 K N 1.181 121.603 120.400 0.037 0.000 2.574 383 K HA -0.059 4.261 4.320 0.000 0.000 0.193 383 K C 1.171 177.777 176.600 0.009 0.000 1.035 383 K CA 0.707 57.005 56.287 0.019 0.000 0.982 383 K CB -0.303 32.209 32.500 0.019 0.000 0.795 383 K HN 0.822 nan 8.250 nan 0.000 0.491 384 D N -0.244 120.175 120.400 0.031 0.000 2.349 384 D HA 0.002 4.642 4.640 0.000 0.000 0.224 384 D C 1.163 177.383 176.300 -0.133 0.000 1.029 384 D CA 0.706 54.726 54.000 0.033 0.000 0.879 384 D CB -0.048 40.865 40.800 0.189 0.000 0.906 384 D HN 0.217 nan 8.370 nan 0.000 0.528 385 G N 0.752 109.494 108.800 -0.097 0.000 2.176 385 G HA2 -0.337 3.623 3.960 0.000 0.000 0.253 385 G HA3 -0.337 3.623 3.960 0.000 0.000 0.253 385 G C 0.267 175.122 174.900 -0.075 0.000 0.979 385 G CA 0.032 45.053 45.100 -0.132 0.000 0.641 385 G HN 0.598 nan 8.290 nan 0.000 0.530 386 R N 0.831 121.367 120.500 0.060 0.000 2.347 386 R HA 0.543 4.883 4.340 0.000 0.000 0.304 386 R C 0.687 177.070 176.300 0.139 0.000 1.072 386 R CA -0.032 56.196 56.100 0.214 0.000 0.980 386 R CB 0.033 30.482 30.300 0.249 0.000 0.986 386 R HN 0.699 nan 8.270 nan 0.000 0.448 387 I N 0.116 120.796 120.570 0.184 0.000 2.646 387 I HA 0.379 4.549 4.170 0.000 0.000 0.299 387 I C -0.541 175.756 176.117 0.301 0.000 1.036 387 I CA -0.799 60.605 61.300 0.174 0.000 1.074 387 I CB 2.311 40.368 38.000 0.096 0.000 1.258 387 I HN 0.423 nan 8.210 nan 0.000 0.430 388 S N 3.843 119.709 115.700 0.278 0.000 2.404 388 S HA 0.247 4.717 4.470 0.000 0.000 0.309 388 S C 0.570 175.208 174.600 0.062 0.000 1.076 388 S CA -0.582 57.756 58.200 0.229 0.000 1.095 388 S CB 1.235 64.551 63.200 0.194 0.000 0.972 388 S HN 0.654 nan 8.310 nan 0.000 0.484 389 V N 5.930 125.863 119.914 0.031 0.000 2.809 389 V HA 0.022 4.142 4.120 0.000 0.000 0.256 389 V C 2.386 178.466 176.094 -0.024 0.000 1.080 389 V CA 2.074 64.376 62.300 0.003 0.000 1.102 389 V CB -0.920 30.917 31.823 0.023 0.000 0.705 389 V HN 0.986 nan 8.190 nan 0.000 0.475 390 A N 0.321 123.104 122.820 -0.061 0.000 1.917 390 A HA -0.155 4.165 4.320 0.000 0.000 0.219 390 A C 2.255 179.785 177.584 -0.090 0.000 1.182 390 A CA 1.989 54.009 52.037 -0.029 0.000 0.633 390 A CB -1.220 17.714 19.000 -0.110 0.000 0.819 390 A HN 0.655 nan 8.150 nan 0.000 0.448 391 G N -1.183 107.566 108.800 -0.085 0.000 2.679 391 G HA2 0.288 4.248 3.960 0.000 0.000 0.212 391 G HA3 0.288 4.248 3.960 0.000 0.000 0.212 391 G C 0.390 175.232 174.900 -0.097 0.000 1.137 391 G CA 0.651 45.687 45.100 -0.106 0.000 0.787 391 G HN 0.317 nan 8.290 nan 0.000 0.534 392 V N 0.899 120.766 119.914 -0.078 0.000 2.465 392 V HA 0.664 4.784 4.120 0.000 0.000 0.279 392 V C 0.494 176.539 176.094 -0.082 0.000 1.045 392 V CA -0.804 61.462 62.300 -0.057 0.000 0.938 392 V CB 0.961 32.766 31.823 -0.031 0.000 0.986 392 V HN 0.333 nan 8.190 nan 0.000 0.467 393 A N 3.387 126.166 122.820 -0.067 0.000 2.299 393 A HA 0.613 4.933 4.320 0.000 0.000 0.332 393 A C 1.261 178.820 177.584 -0.041 0.000 1.131 393 A CA -0.239 51.755 52.037 -0.072 0.000 0.844 393 A CB 1.094 20.053 19.000 -0.069 0.000 1.251 393 A HN 0.758 nan 8.150 nan 0.000 0.486 394 S N 0.300 115.978 115.700 -0.037 0.000 2.420 394 S HA -0.187 4.283 4.470 0.000 0.000 0.237 394 S C 2.107 176.700 174.600 -0.012 0.000 1.023 394 S CA 2.026 60.213 58.200 -0.021 0.000 0.991 394 S CB -0.339 62.849 63.200 -0.020 0.000 0.792 394 S HN 1.069 nan 8.310 nan 0.000 0.488 395 S N 2.454 118.147 115.700 -0.012 0.000 2.436 395 S HA -0.048 4.422 4.470 0.000 0.000 0.228 395 S C 1.079 175.686 174.600 0.011 0.000 1.014 395 S CA 0.969 59.166 58.200 -0.005 0.000 0.950 395 S CB -0.378 62.814 63.200 -0.014 0.000 0.784 395 S HN 0.718 nan 8.310 nan 0.000 0.504 396 N N 0.276 118.987 118.700 0.018 0.000 2.170 396 N HA 0.236 4.976 4.740 0.000 0.000 0.222 396 N C 0.932 176.492 175.510 0.084 0.000 1.218 396 N CA 0.094 53.183 53.050 0.065 0.000 0.889 396 N CB 0.133 38.653 38.487 0.056 0.000 1.083 396 N HN 0.201 nan 8.380 nan 0.000 0.520 397 V N 0.566 120.500 119.914 0.033 0.000 2.407 397 V HA -0.067 4.053 4.120 0.000 0.000 0.248 397 V C 2.049 178.145 176.094 0.004 0.000 1.055 397 V CA 2.392 64.694 62.300 0.004 0.000 1.049 397 V CB -0.908 30.906 31.823 -0.015 0.000 0.662 397 V HN 0.436 nan 8.190 nan 0.000 0.455 398 G N -1.523 107.296 108.800 0.031 0.000 2.480 398 G HA2 -0.371 3.589 3.960 0.000 0.000 0.216 398 G HA3 -0.371 3.589 3.960 0.000 0.000 0.216 398 G C 1.529 176.471 174.900 0.069 0.000 1.200 398 G CA 1.286 46.406 45.100 0.034 0.000 0.782 398 G HN 0.592 nan 8.290 nan 0.000 0.554 399 Y N 0.701 121.001 120.300 0.000 0.000 2.114 399 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 399 Y C 2.546 178.414 175.900 -0.054 0.000 1.165 399 Y CA 1.809 59.924 58.100 0.024 0.000 1.148 399 Y CB -0.368 38.123 38.460 0.052 0.000 0.972 399 Y HN 0.153 nan 8.280 nan 0.000 0.504 400 L N 0.347 121.553 121.223 -0.028 0.000 2.046 400 L HA -0.071 4.269 4.340 0.000 0.000 0.208 400 L C 2.474 179.178 176.870 -0.277 0.000 1.077 400 L CA 2.032 56.767 54.840 -0.175 0.000 0.747 400 L CB -1.514 40.505 42.059 -0.066 0.000 0.896 400 L HN 0.269 nan 8.230 nan 0.000 0.432 401 A N -0.955 121.752 122.820 -0.188 0.000 1.859 401 A HA -0.372 3.948 4.320 0.000 0.000 0.217 401 A C 2.338 179.808 177.584 -0.189 0.000 1.198 401 A CA 2.137 54.050 52.037 -0.206 0.000 0.629 401 A CB -1.302 17.617 19.000 -0.135 0.000 0.830 401 A HN 0.716 nan 8.150 nan 0.000 0.446 402 H N 0.107 119.032 119.070 -0.240 0.000 2.321 402 H HA -0.106 4.450 4.556 -0.000 0.000 0.295 402 H C 2.191 177.301 175.328 -0.363 0.000 1.102 402 H CA 2.335 58.258 56.048 -0.208 0.000 1.266 402 H CB -0.526 29.123 29.762 -0.189 0.000 1.363 402 H HN 0.409 nan 8.280 nan 0.000 0.492 403 A N 0.466 122.740 122.820 -0.910 0.000 1.858 403 A HA -0.097 4.223 4.320 0.000 0.000 0.216 403 A C 2.741 179.866 177.584 -0.765 0.000 1.190 403 A CA 1.690 52.841 52.037 -1.478 0.000 0.617 403 A CB -0.919 17.114 19.000 -1.611 0.000 0.827 403 A HN 0.486 nan 8.150 nan 0.000 0.443 404 I N -1.198 119.059 120.570 -0.521 0.000 2.163 404 I HA -0.315 3.855 4.170 0.000 0.000 0.243 404 I C 2.586 178.585 176.117 -0.197 0.000 1.085 404 I CA 1.959 63.052 61.300 -0.344 0.000 1.347 404 I CB -0.538 37.210 38.000 -0.420 0.000 1.044 404 I HN 0.548 nan 8.210 nan 0.000 0.408 405 H N 1.227 120.130 119.070 -0.279 0.000 2.293 405 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 405 H C 1.317 176.570 175.328 -0.126 0.000 1.082 405 H CA 1.094 57.065 56.048 -0.128 0.000 1.308 405 H CB -0.182 29.520 29.762 -0.100 0.000 1.375 405 H HN 0.181 nan 8.280 nan 0.000 0.495 409 T N -0.793 113.740 114.554 -0.036 0.000 2.987 409 T HA 0.203 4.553 4.350 0.000 0.000 0.248 409 T C 0.877 175.646 174.700 0.116 0.000 0.997 409 T CA 0.508 62.633 62.100 0.043 0.000 1.013 409 T CB 0.633 69.605 68.868 0.174 0.000 1.077 409 T HN 0.380 nan 8.240 nan 0.000 0.483 410 K N 0.000 120.402 120.400 0.004 0.000 2.780 410 K HA 0.000 4.320 4.320 0.000 0.000 0.191 410 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 410 K CB 0.000 32.216 32.500 -0.474 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543