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 3c6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVVKEFSVC GGRLIKLSHN SNSTKTSMNV NIYLPKHYYA QDFPRNKRIP DATA SEQUENCE TVFYLSGLTX TPDNASEKAF WQFQADKYGF AIVFPDTSPR GDEVANDPEG DATA SEQUENCE SWDFGQGAGF YLNATQEPYA QHYQMYDYIH KELPQTLDSH FNXXXXXKLD DATA SEQUENCE FLDNVAITGH XMGGYGAICG YLKGYSGKRY KSCSAFAPIV NPSNVPIGQK DATA SEQUENCE AFKGYLGXXX AQWEAYDPCL LIKNIRHVGD DRILIHVGDS DPFLEEHLKP DATA SEQUENCE ELLLEAVKAT SWQDYVEIKK VHGFDHSYYF VSTFVPEHAE FHARNLGLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.435 32.600 -0.274 0.000 1.302 2 K N 3.287 123.667 120.400 -0.033 0.000 2.156 2 K HA 0.609 4.930 4.320 0.002 0.000 0.271 2 K C -0.871 175.708 176.600 -0.034 0.000 0.995 2 K CA -0.909 55.372 56.287 -0.010 0.000 0.890 2 K CB 2.330 34.836 32.500 0.009 0.000 1.073 2 K HN 0.496 nan 8.250 nan 0.000 0.454 3 V N 3.874 123.788 119.914 -0.000 0.000 2.405 3 V HA -0.033 4.088 4.120 0.002 0.000 0.264 3 V C 1.248 177.350 176.094 0.014 0.000 1.048 3 V CA 0.005 62.314 62.300 0.015 0.000 0.966 3 V CB 0.938 32.793 31.823 0.054 0.000 1.015 3 V HN 0.655 nan 8.190 nan 0.000 0.477 4 V N 3.843 123.768 119.914 0.019 0.000 2.599 4 V HA 0.192 4.313 4.120 0.002 0.000 0.245 4 V C 0.761 176.851 176.094 -0.008 0.000 1.046 4 V CA 1.253 63.562 62.300 0.014 0.000 1.065 4 V CB -0.096 31.745 31.823 0.031 0.000 0.703 4 V HN 0.781 nan 8.190 nan 0.000 0.464 5 K N 0.277 120.669 120.400 -0.013 0.000 2.583 5 K HA 0.379 4.700 4.320 0.002 0.000 0.260 5 K C -1.642 174.882 176.600 -0.127 0.000 0.931 5 K CA -0.239 55.977 56.287 -0.118 0.000 0.849 5 K CB 2.274 34.696 32.500 -0.130 0.000 1.347 5 K HN 0.271 nan 8.250 nan 0.000 0.425 6 E N 2.429 122.469 120.200 -0.266 0.000 2.222 6 E HA 0.536 4.887 4.350 0.002 0.000 0.267 6 E C -1.067 175.295 176.600 -0.395 0.000 0.884 6 E CA -0.757 55.549 56.400 -0.157 0.000 0.764 6 E CB 1.544 31.221 29.700 -0.039 0.000 1.169 6 E HN 0.229 nan 8.360 nan 0.000 0.413 7 F N 0.574 120.558 119.950 0.056 0.000 2.536 7 F HA 0.256 4.783 4.527 0.001 0.000 0.322 7 F C 0.328 176.164 175.800 0.060 0.000 1.144 7 F CA -0.867 57.161 58.000 0.046 0.000 0.924 7 F CB 1.952 40.979 39.000 0.045 0.000 1.181 7 F HN 0.201 nan 8.300 nan 0.000 0.438 8 S N 2.056 117.867 115.700 0.185 0.000 2.537 8 S HA 0.413 4.884 4.470 0.002 0.000 0.286 8 S C -0.452 174.262 174.600 0.189 0.000 1.299 8 S CA -0.231 58.048 58.200 0.132 0.000 1.067 8 S CB 0.852 64.085 63.200 0.055 0.000 0.864 8 S HN 0.516 nan 8.310 nan 0.000 0.494 9 V N 4.774 124.824 119.914 0.226 0.000 2.891 9 V HA 0.460 4.581 4.120 0.002 0.000 0.304 9 V C 0.305 176.546 176.094 0.246 0.000 1.171 9 V CA -0.395 62.032 62.300 0.211 0.000 0.943 9 V CB 0.587 32.515 31.823 0.175 0.000 1.037 9 V HN 1.193 nan 8.190 nan 0.000 0.427 10 C N 4.152 123.569 119.300 0.195 0.000 0.168 10 C HA -0.203 4.258 4.460 0.002 0.000 0.017 10 C C 1.970 177.041 174.990 0.134 0.000 0.171 10 C CA 1.101 60.220 59.018 0.168 0.000 0.499 10 C CB -1.582 26.231 27.740 0.122 0.000 3.212 10 C HN 1.567 nan 8.230 nan 0.000 1.118 11 G N 0.756 109.632 108.800 0.126 0.000 3.126 11 G HA2 0.519 4.480 3.960 0.002 0.000 0.224 11 G HA3 0.519 4.480 3.960 0.002 0.000 0.224 11 G C 0.438 175.390 174.900 0.088 0.000 1.142 11 G CA 1.461 46.605 45.100 0.073 0.000 0.759 11 G HN 1.316 nan 8.290 nan 0.000 0.550 12 G N -0.471 108.443 108.800 0.190 0.000 3.135 12 G HA2 0.637 4.598 3.960 0.002 0.000 0.159 12 G HA3 0.637 4.598 3.960 0.002 0.000 0.159 12 G C -0.763 174.146 174.900 0.015 0.000 1.244 12 G CA -0.959 44.167 45.100 0.044 0.000 0.965 12 G HN 0.252 nan 8.290 nan 0.000 0.599 13 R N -0.931 119.537 120.500 -0.053 0.000 2.548 13 R HA 0.433 4.774 4.340 0.002 0.000 0.280 13 R C -1.867 174.553 176.300 0.200 0.000 1.061 13 R CA -0.710 55.444 56.100 0.090 0.000 0.915 13 R CB 1.881 32.189 30.300 0.014 0.000 1.210 13 R HN 0.386 nan 8.270 nan 0.000 0.442 14 L N 6.140 127.599 121.223 0.393 0.000 2.260 14 L HA 0.492 4.833 4.340 0.002 0.000 0.289 14 L C -1.141 175.942 176.870 0.354 0.000 1.057 14 L CA 0.063 55.152 54.840 0.415 0.000 0.811 14 L CB 0.857 43.136 42.059 0.367 0.000 1.184 14 L HN 0.558 nan 8.230 nan 0.000 0.429 15 I N 5.368 126.105 120.570 0.279 0.000 2.389 15 I HA 0.345 4.516 4.170 0.002 0.000 0.288 15 I C -0.279 175.971 176.117 0.220 0.000 0.999 15 I CA -0.652 60.789 61.300 0.236 0.000 1.129 15 I CB 1.308 39.445 38.000 0.228 0.000 1.288 15 I HN 0.471 nan 8.210 nan 0.000 0.444 16 K N 7.417 127.937 120.400 0.200 0.000 2.262 16 K HA 0.589 4.910 4.320 0.002 0.000 0.282 16 K C -0.949 175.713 176.600 0.104 0.000 1.066 16 K CA -0.375 56.011 56.287 0.165 0.000 0.901 16 K CB 1.083 33.694 32.500 0.185 0.000 1.089 16 K HN 0.462 nan 8.250 nan 0.000 0.476 17 L N 1.412 122.688 121.223 0.088 0.000 2.322 17 L HA 0.470 4.811 4.340 0.002 0.000 0.269 17 L C 0.161 177.071 176.870 0.066 0.000 1.012 17 L CA -0.694 54.165 54.840 0.031 0.000 0.815 17 L CB 1.975 44.012 42.059 -0.037 0.000 1.295 17 L HN 0.662 nan 8.230 nan 0.000 0.438 18 S N -0.713 115.019 115.700 0.054 0.000 2.595 18 S HA 0.849 5.320 4.470 0.002 0.000 0.281 18 S C -1.107 173.588 174.600 0.158 0.000 1.117 18 S CA -0.756 57.503 58.200 0.099 0.000 0.873 18 S CB 2.018 65.242 63.200 0.040 0.000 1.108 18 S HN 0.867 nan 8.310 nan 0.000 0.477 19 H N -1.127 117.940 119.070 -0.004 0.000 3.064 19 H HA 0.585 5.141 4.556 0.001 0.000 0.352 19 H C -1.701 173.636 175.328 0.014 0.000 1.260 19 H CA -1.048 54.998 56.048 -0.002 0.000 1.160 19 H CB 0.415 30.174 29.762 -0.005 0.000 1.879 19 H HN 0.450 nan 8.280 nan 0.000 0.544 20 N N 1.299 119.950 118.700 -0.082 0.000 2.405 20 N HA 0.126 4.867 4.740 0.002 0.000 0.260 20 N C -0.654 174.775 175.510 -0.135 0.000 1.152 20 N CA -0.093 52.881 53.050 -0.126 0.000 0.948 20 N CB 1.461 39.929 38.487 -0.032 0.000 1.111 20 N HN 0.595 nan 8.380 nan 0.000 0.485 21 S N 1.895 117.455 115.700 -0.234 0.000 2.489 21 S HA 0.213 4.684 4.470 0.002 0.000 0.277 21 S C 1.027 175.644 174.600 0.029 0.000 1.230 21 S CA -0.626 57.523 58.200 -0.085 0.000 1.053 21 S CB 0.262 63.392 63.200 -0.117 0.000 0.955 21 S HN 0.487 nan 8.310 nan 0.000 0.488 22 N N 2.982 121.742 118.700 0.100 0.000 2.300 22 N HA -0.051 4.690 4.740 0.002 0.000 0.179 22 N C 1.709 177.277 175.510 0.097 0.000 1.016 22 N CA 0.811 53.912 53.050 0.086 0.000 0.876 22 N CB 0.001 38.538 38.487 0.085 0.000 0.979 22 N HN 0.466 nan 8.380 nan 0.000 0.432 23 S N -0.099 115.689 115.700 0.146 0.000 2.355 23 S HA -0.120 4.351 4.470 0.002 0.000 0.222 23 S C 2.245 176.903 174.600 0.096 0.000 1.031 23 S CA 1.694 59.986 58.200 0.152 0.000 0.993 23 S CB -0.408 62.944 63.200 0.253 0.000 0.859 23 S HN 0.603 nan 8.310 nan 0.000 0.453 24 T N -1.332 113.251 114.554 0.048 0.000 3.051 24 T HA 0.161 4.512 4.350 0.002 0.000 0.255 24 T C 0.571 175.311 174.700 0.067 0.000 1.085 24 T CA 0.311 62.397 62.100 -0.023 0.000 1.109 24 T CB -0.164 68.577 68.868 -0.212 0.000 0.921 24 T HN 0.171 nan 8.240 nan 0.000 0.488 25 K N 1.667 122.097 120.400 0.049 0.000 3.209 25 K HA -0.141 4.180 4.320 0.002 0.000 0.289 25 K C 0.241 176.854 176.600 0.021 0.000 1.191 25 K CA 1.367 57.697 56.287 0.071 0.000 0.851 25 K CB -2.928 29.655 32.500 0.138 0.000 1.242 25 K HN 0.846 nan 8.250 nan 0.000 0.480 26 T N -4.042 110.463 114.554 -0.082 0.000 2.901 26 T HA 0.444 4.795 4.350 0.002 0.000 0.293 26 T C -0.059 174.528 174.700 -0.189 0.000 1.084 26 T CA -0.406 61.597 62.100 -0.161 0.000 1.008 26 T CB 2.328 71.036 68.868 -0.267 0.000 1.170 26 T HN 0.055 nan 8.240 nan 0.000 0.509 27 S N 1.644 117.241 115.700 -0.170 0.000 2.558 27 S HA 0.355 4.826 4.470 0.002 0.000 0.293 27 S C -0.218 174.246 174.600 -0.227 0.000 1.292 27 S CA -0.290 57.801 58.200 -0.181 0.000 1.063 27 S CB -0.605 62.527 63.200 -0.114 0.000 0.831 27 S HN 0.583 nan 8.310 nan 0.000 0.499 28 M N 4.368 123.805 119.600 -0.272 0.000 2.465 28 M HA 0.409 4.890 4.480 0.002 0.000 0.316 28 M C -0.671 175.623 176.300 -0.010 0.000 1.121 28 M CA -0.778 54.401 55.300 -0.203 0.000 0.934 28 M CB 1.757 34.176 32.600 -0.301 0.000 1.692 28 M HN 0.527 nan 8.290 nan 0.000 0.444 29 N N 2.163 120.879 118.700 0.026 0.000 2.438 29 N HA 0.651 5.392 4.740 0.002 0.000 0.282 29 N C -1.016 174.594 175.510 0.166 0.000 1.037 29 N CA -0.206 52.900 53.050 0.093 0.000 0.942 29 N CB 1.629 40.149 38.487 0.054 0.000 1.136 29 N HN 0.424 nan 8.380 nan 0.000 0.481 30 V N 0.366 120.394 119.914 0.189 0.000 2.841 30 V HA 0.547 4.668 4.120 0.002 0.000 0.310 30 V C -0.502 175.707 176.094 0.193 0.000 1.090 30 V CA -1.158 61.271 62.300 0.215 0.000 0.930 30 V CB 2.111 34.053 31.823 0.200 0.000 1.014 30 V HN 0.413 nan 8.190 nan 0.000 0.425 31 N N 2.434 121.281 118.700 0.245 0.000 2.417 31 N HA 0.767 5.508 4.740 0.002 0.000 0.300 31 N C -1.028 174.666 175.510 0.306 0.000 1.102 31 N CA -0.441 52.772 53.050 0.271 0.000 0.886 31 N CB 2.561 41.207 38.487 0.264 0.000 1.203 31 N HN 0.979 nan 8.380 nan 0.000 0.496 32 I N 1.033 121.758 120.570 0.257 0.000 2.569 32 I HA 0.328 4.499 4.170 0.002 0.000 0.290 32 I C -1.623 174.629 176.117 0.225 0.000 1.088 32 I CA -0.977 60.426 61.300 0.172 0.000 1.047 32 I CB 1.463 39.496 38.000 0.055 0.000 1.237 32 I HN 0.454 nan 8.210 nan 0.000 0.421 33 Y N 7.716 128.080 120.300 0.107 0.000 2.320 33 Y HA 0.613 5.164 4.550 0.001 0.000 0.334 33 Y C -1.408 174.466 175.900 -0.044 0.000 1.055 33 Y CA -0.546 57.609 58.100 0.091 0.000 1.143 33 Y CB 1.106 39.671 38.460 0.174 0.000 1.193 33 Y HN 0.421 nan 8.280 nan 0.000 0.477 34 L N 9.366 130.117 121.223 -0.786 0.000 2.295 34 L HA 0.509 4.850 4.340 0.002 0.000 0.285 34 L C -2.164 174.167 176.870 -0.898 0.000 1.035 34 L CA -2.094 52.298 54.840 -0.746 0.000 0.806 34 L CB 1.631 43.246 42.059 -0.739 0.000 1.214 34 L HN 0.541 nan 8.230 nan 0.000 0.426 35 P HA 0.132 nan 4.420 nan 0.000 0.277 35 P C -0.076 177.249 177.300 0.041 0.000 1.271 35 P CA -0.695 62.266 63.100 -0.232 0.000 0.795 35 P CB 0.868 32.504 31.700 -0.106 0.000 1.101 36 K N 0.570 121.062 120.400 0.152 0.000 2.074 36 K HA -0.226 4.095 4.320 0.002 0.000 0.209 36 K C 1.705 178.329 176.600 0.040 0.000 1.048 36 K CA 1.696 58.057 56.287 0.124 0.000 0.926 36 K CB -1.218 31.280 32.500 -0.003 0.000 0.713 36 K HN 0.453 nan 8.250 nan 0.000 0.444 37 H N -0.817 118.194 119.070 -0.098 0.000 2.466 37 H HA -0.217 4.340 4.556 0.002 0.000 0.297 37 H C 1.969 177.034 175.328 -0.438 0.000 1.113 37 H CA 1.931 57.836 56.048 -0.239 0.000 1.273 37 H CB -0.351 29.214 29.762 -0.328 0.000 1.371 37 H HN 0.446 nan 8.280 nan 0.000 0.528 38 Y N 0.597 120.654 120.300 -0.405 0.000 2.337 38 Y HA -0.157 4.394 4.550 0.001 0.000 0.293 38 Y C 1.366 176.892 175.900 -0.623 0.000 1.123 38 Y CA 0.838 58.560 58.100 -0.629 0.000 1.201 38 Y CB -0.081 37.928 38.460 -0.752 0.000 1.011 38 Y HN 0.022 nan 8.280 nan 0.000 0.545 39 Y N 0.102 120.352 120.300 -0.083 0.000 2.482 39 Y HA 0.417 4.968 4.550 0.002 0.000 0.270 39 Y C 1.255 177.099 175.900 -0.093 0.000 1.152 39 Y CA -0.171 57.877 58.100 -0.087 0.000 1.292 39 Y CB -0.288 38.174 38.460 0.004 0.000 1.070 39 Y HN 0.072 nan 8.280 nan 0.000 0.528 40 A N 0.619 123.430 122.820 -0.014 0.000 2.425 40 A HA 0.082 4.403 4.320 0.002 0.000 0.249 40 A C 1.173 178.764 177.584 0.012 0.000 1.084 40 A CA -0.454 51.586 52.037 0.004 0.000 0.781 40 A CB 0.544 19.537 19.000 -0.011 0.000 1.019 40 A HN 0.284 nan 8.150 nan 0.000 0.490 41 Q N 0.988 120.797 119.800 0.016 0.000 2.135 41 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 41 Q C 0.426 176.441 176.000 0.024 0.000 0.981 41 Q CA 1.968 57.779 55.803 0.013 0.000 0.856 41 Q CB -0.093 28.650 28.738 0.008 0.000 0.902 41 Q HN 0.978 nan 8.270 nan 0.000 0.425 42 D N -1.615 118.809 120.400 0.041 0.000 2.424 42 D HA -0.007 4.634 4.640 0.002 0.000 0.220 42 D C -0.162 176.170 176.300 0.053 0.000 1.150 42 D CA -0.592 53.427 54.000 0.032 0.000 0.831 42 D CB -0.955 39.851 40.800 0.010 0.000 0.981 42 D HN 0.000 nan 8.370 nan 0.000 0.500 43 F N 2.517 122.438 119.950 -0.049 0.000 2.590 43 F HA 0.194 4.721 4.527 0.001 0.000 0.389 43 F C -1.735 174.045 175.800 -0.033 0.000 1.049 43 F CA -1.556 56.421 58.000 -0.039 0.000 1.199 43 F CB 0.387 39.354 39.000 -0.055 0.000 1.058 43 F HN -0.177 nan 8.300 nan 0.000 0.556 44 P HA 0.093 nan 4.420 nan 0.000 0.268 44 P C 0.114 177.155 177.300 -0.432 0.000 1.204 44 P CA 0.022 62.847 63.100 -0.458 0.000 0.768 44 P CB 0.717 32.158 31.700 -0.431 0.000 0.842 45 R N 2.236 122.610 120.500 -0.210 0.000 2.189 45 R HA -0.096 4.245 4.340 0.002 0.000 0.223 45 R C 1.024 177.253 176.300 -0.118 0.000 1.092 45 R CA 1.051 57.078 56.100 -0.122 0.000 0.989 45 R CB -0.228 30.030 30.300 -0.070 0.000 0.876 45 R HN 0.567 nan 8.270 nan 0.000 0.457 46 N N 0.190 118.799 118.700 -0.151 0.000 2.327 46 N HA 0.033 4.774 4.740 0.002 0.000 0.231 46 N C -0.688 174.741 175.510 -0.134 0.000 1.130 46 N CA 0.064 53.046 53.050 -0.114 0.000 0.845 46 N CB 0.410 38.843 38.487 -0.090 0.000 1.073 46 N HN -0.041 nan 8.380 nan 0.000 0.496 47 K N 0.087 120.365 120.400 -0.203 0.000 2.435 47 K HA 0.498 4.819 4.320 0.002 0.000 0.251 47 K C -0.686 175.931 176.600 0.029 0.000 0.954 47 K CA -0.814 55.378 56.287 -0.158 0.000 0.820 47 K CB 1.952 34.233 32.500 -0.364 0.000 1.292 47 K HN -0.087 nan 8.250 nan 0.000 0.436 48 R N 1.613 122.192 120.500 0.132 0.000 2.686 48 R HA 0.446 4.787 4.340 0.002 0.000 0.286 48 R C -0.416 175.997 176.300 0.189 0.000 0.969 48 R CA -0.821 55.390 56.100 0.186 0.000 0.898 48 R CB 1.098 31.432 30.300 0.057 0.000 1.183 48 R HN 0.606 nan 8.270 nan 0.000 0.456 49 I N 5.435 126.062 120.570 0.095 0.000 2.436 49 I HA 0.102 4.273 4.170 0.002 0.000 0.289 49 I C -1.617 174.419 176.117 -0.136 0.000 1.083 49 I CA -1.331 59.926 61.300 -0.071 0.000 1.372 49 I CB 0.841 38.681 38.000 -0.268 0.000 1.408 49 I HN 0.154 nan 8.210 nan 0.000 0.516 50 P HA 0.190 nan 4.420 nan 0.000 0.276 50 P C -0.739 176.468 177.300 -0.155 0.000 1.252 50 P CA -0.347 62.694 63.100 -0.099 0.000 0.802 50 P CB 0.994 32.678 31.700 -0.026 0.000 1.035 51 T N 0.393 114.832 114.554 -0.193 0.000 2.829 51 T HA 0.351 4.702 4.350 0.002 0.000 0.280 51 T C -0.189 174.353 174.700 -0.264 0.000 0.999 51 T CA -0.480 61.448 62.100 -0.287 0.000 0.983 51 T CB 1.030 69.635 68.868 -0.439 0.000 0.968 51 T HN 0.075 nan 8.240 nan 0.000 0.446 52 V N 3.760 123.411 119.914 -0.438 0.000 2.407 52 V HA 0.439 4.560 4.120 0.002 0.000 0.278 52 V C -0.712 175.030 176.094 -0.587 0.000 1.037 52 V CA -0.682 61.293 62.300 -0.542 0.000 0.900 52 V CB 0.325 31.615 31.823 -0.888 0.000 0.983 52 V HN 0.745 nan 8.190 nan 0.000 0.459 53 F N 4.505 124.250 119.950 -0.341 0.000 2.404 53 F HA 0.433 4.963 4.527 0.004 0.000 0.354 53 F C -0.256 175.335 175.800 -0.350 0.000 1.122 53 F CA -0.565 57.255 58.000 -0.300 0.000 1.080 53 F CB 0.989 39.876 39.000 -0.188 0.000 1.131 53 F HN 0.488 nan 8.300 nan 0.000 0.471 54 Y N 5.073 125.160 120.300 -0.355 0.000 2.342 54 Y HA 0.578 5.129 4.550 0.002 0.000 0.338 54 Y C -1.069 174.816 175.900 -0.025 0.000 0.965 54 Y CA -0.905 57.046 58.100 -0.249 0.000 1.159 54 Y CB 0.666 38.861 38.460 -0.441 0.000 1.157 54 Y HN 0.406 nan 8.280 nan 0.000 0.486 55 L N 6.071 127.038 121.223 -0.426 0.000 2.275 55 L HA 0.432 4.773 4.340 0.002 0.000 0.288 55 L C 0.193 176.961 176.870 -0.171 0.000 1.046 55 L CA -0.520 54.145 54.840 -0.291 0.000 0.805 55 L CB 1.281 42.948 42.059 -0.653 0.000 1.193 55 L HN 0.631 nan 8.230 nan 0.000 0.426 56 S N 1.119 116.957 115.700 0.231 0.000 2.652 56 S HA 0.520 4.991 4.470 0.002 0.000 0.270 56 S C 0.513 175.305 174.600 0.320 0.000 1.243 56 S CA -0.521 57.906 58.200 0.378 0.000 0.999 56 S CB 1.713 65.187 63.200 0.456 0.000 0.973 56 S HN 0.763 nan 8.310 nan 0.000 0.544 57 G N 0.052 109.042 108.800 0.316 0.000 2.535 57 G HA2 0.483 4.444 3.960 0.002 0.000 0.282 57 G HA3 0.483 4.444 3.960 0.002 0.000 0.282 57 G C -0.415 174.571 174.900 0.143 0.000 1.350 57 G CA -0.887 44.315 45.100 0.170 0.000 1.039 57 G HN 0.614 nan 8.290 nan 0.000 0.509 58 L N 1.357 122.632 121.223 0.087 0.000 2.499 58 L HA 0.286 4.627 4.340 0.002 0.000 0.273 58 L C 1.333 178.304 176.870 0.168 0.000 1.195 58 L CA 1.293 56.204 54.840 0.119 0.000 0.882 58 L CB -0.002 42.185 42.059 0.215 0.000 1.133 58 L HN 1.222 nan 8.230 nan 0.000 0.483 62 P HA -0.024 nan 4.420 nan 0.000 0.218 62 P C 0.837 178.068 177.300 -0.115 0.000 1.146 62 P CA 1.161 64.316 63.100 0.092 0.000 0.813 62 P CB -0.062 31.720 31.700 0.136 0.000 0.778 63 D N -1.439 118.888 120.400 -0.123 0.000 2.224 63 D HA -0.081 4.560 4.640 0.002 0.000 0.205 63 D C 1.558 177.669 176.300 -0.315 0.000 0.965 63 D CA 0.824 54.693 54.000 -0.219 0.000 0.852 63 D CB -0.730 39.982 40.800 -0.148 0.000 0.947 63 D HN 0.238 nan 8.370 nan 0.000 0.494 64 N N 0.926 119.460 118.700 -0.277 0.000 2.025 64 N HA -0.143 4.598 4.740 0.002 0.000 0.194 64 N C 1.783 176.901 175.510 -0.653 0.000 1.044 64 N CA 1.783 54.591 53.050 -0.403 0.000 0.851 64 N CB -0.164 38.137 38.487 -0.310 0.000 1.036 64 N HN 0.089 nan 8.380 nan 0.000 0.422 65 A N 0.216 122.684 122.820 -0.588 0.000 1.968 65 A HA -0.023 4.298 4.320 0.002 0.000 0.217 65 A C 2.245 179.388 177.584 -0.735 0.000 1.169 65 A CA 1.264 52.937 52.037 -0.608 0.000 0.638 65 A CB -0.611 18.277 19.000 -0.187 0.000 0.812 65 A HN 0.211 nan 8.150 nan 0.000 0.446 66 S N -0.078 115.018 115.700 -1.008 0.000 2.370 66 S HA -0.193 4.278 4.470 0.002 0.000 0.226 66 S C 1.760 176.071 174.600 -0.482 0.000 1.033 66 S CA 1.814 59.467 58.200 -0.911 0.000 1.011 66 S CB -0.250 62.513 63.200 -0.727 0.000 0.852 66 S HN 0.743 nan 8.310 nan 0.000 0.457 67 E N 0.071 120.000 120.200 -0.452 0.000 2.318 67 E HA 0.082 4.433 4.350 0.002 0.000 0.193 67 E C 1.597 177.988 176.600 -0.349 0.000 0.998 67 E CA 0.563 56.739 56.400 -0.372 0.000 0.859 67 E CB 0.191 29.677 29.700 -0.356 0.000 0.812 67 E HN 0.337 nan 8.360 nan 0.000 0.492 68 K N -0.904 119.257 120.400 -0.398 0.000 2.450 68 K HA 0.270 4.591 4.320 0.002 0.000 0.206 68 K C 1.236 177.708 176.600 -0.212 0.000 1.148 68 K CA 0.321 56.389 56.287 -0.366 0.000 1.014 68 K CB 1.275 33.461 32.500 -0.523 0.000 0.966 68 K HN -0.060 nan 8.250 nan 0.000 0.566 69 A N 0.454 123.173 122.820 -0.168 0.000 2.197 69 A HA 0.113 4.434 4.320 0.002 0.000 0.210 69 A C 0.520 178.033 177.584 -0.118 0.000 1.180 69 A CA -0.097 51.859 52.037 -0.135 0.000 0.846 69 A CB -0.161 18.757 19.000 -0.137 0.000 0.884 69 A HN 0.318 nan 8.150 nan 0.000 0.487 70 F N -1.948 117.882 119.950 -0.200 0.000 3.093 70 F HA -0.275 4.253 4.527 0.002 0.000 0.287 70 F C 0.474 176.250 175.800 -0.041 0.000 0.882 70 F CA 0.255 58.172 58.000 -0.138 0.000 1.063 70 F CB -2.189 36.709 39.000 -0.170 0.000 1.097 70 F HN 0.538 nan 8.300 nan 0.000 0.604 71 W N -0.194 121.144 121.300 0.064 0.000 2.341 71 W HA -0.247 4.415 4.660 0.003 0.000 0.283 71 W C 2.244 178.714 176.519 -0.082 0.000 1.215 71 W CA 1.565 58.961 57.345 0.085 0.000 1.211 71 W CB -0.373 29.226 29.460 0.231 0.000 1.131 71 W HN 0.242 nan 8.180 nan 0.000 0.552 72 Q N -0.937 118.839 119.800 -0.041 0.000 2.135 72 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 72 Q C 1.928 177.657 176.000 -0.451 0.000 0.981 72 Q CA 1.950 57.401 55.803 -0.586 0.000 0.856 72 Q CB -0.953 27.305 28.738 -0.799 0.000 0.902 72 Q HN 0.403 nan 8.270 nan 0.000 0.425 73 F N 0.776 120.264 119.950 -0.769 0.000 2.171 73 F HA -0.222 4.306 4.527 0.002 0.000 0.300 73 F C 1.983 177.557 175.800 -0.376 0.000 1.090 73 F CA 1.165 58.747 58.000 -0.696 0.000 1.293 73 F CB 0.172 38.434 39.000 -1.230 0.000 1.013 73 F HN 0.035 nan 8.300 nan 0.000 0.486 74 Q N 0.428 120.186 119.800 -0.070 0.000 2.083 74 Q HA -0.076 4.265 4.340 0.002 0.000 0.198 74 Q C 2.559 178.428 176.000 -0.218 0.000 0.969 74 Q CA 1.310 57.164 55.803 0.085 0.000 0.838 74 Q CB -1.196 27.842 28.738 0.501 0.000 0.900 74 Q HN 0.507 nan 8.270 nan 0.000 0.436 75 A N 1.689 124.215 122.820 -0.489 0.000 1.892 75 A HA -0.229 4.092 4.320 0.002 0.000 0.218 75 A C 1.772 179.048 177.584 -0.513 0.000 1.188 75 A CA 2.058 53.478 52.037 -1.028 0.000 0.631 75 A CB -0.585 18.231 19.000 -0.307 0.000 0.822 75 A HN 0.239 nan 8.150 nan 0.000 0.447 76 D N -0.898 119.361 120.400 -0.235 0.000 2.144 76 D HA -0.103 4.538 4.640 0.002 0.000 0.200 76 D C 1.904 178.080 176.300 -0.208 0.000 0.978 76 D CA 1.429 55.358 54.000 -0.119 0.000 0.833 76 D CB -0.218 40.493 40.800 -0.148 0.000 0.961 76 D HN 0.590 nan 8.370 nan 0.000 0.470 77 K N -0.618 119.507 120.400 -0.457 0.000 2.032 77 K HA -0.172 4.149 4.320 0.002 0.000 0.209 77 K C 1.336 177.654 176.600 -0.470 0.000 1.048 77 K CA 1.348 57.293 56.287 -0.571 0.000 0.927 77 K CB -0.046 31.973 32.500 -0.802 0.000 0.712 77 K HN 0.258 nan 8.250 nan 0.000 0.441 78 Y N -1.855 118.378 120.300 -0.113 0.000 2.462 78 Y HA 0.260 4.812 4.550 0.002 0.000 0.253 78 Y C 0.931 176.735 175.900 -0.161 0.000 1.095 78 Y CA 0.041 58.130 58.100 -0.019 0.000 1.283 78 Y CB 1.629 40.197 38.460 0.180 0.000 1.138 78 Y HN 0.257 nan 8.280 nan 0.000 0.522 79 G N 1.158 109.741 108.800 -0.361 0.000 2.288 79 G HA2 -0.223 3.738 3.960 0.002 0.000 0.205 79 G HA3 -0.223 3.738 3.960 0.002 0.000 0.205 79 G C -0.461 174.223 174.900 -0.360 0.000 1.071 79 G CA -0.118 44.432 45.100 -0.916 0.000 0.788 79 G HN 0.295 nan 8.290 nan 0.000 0.491 80 F N -0.805 119.044 119.950 -0.169 0.000 2.579 80 F HA 0.944 5.472 4.527 0.002 0.000 0.324 80 F C 0.133 175.844 175.800 -0.147 0.000 1.058 80 F CA -1.920 55.992 58.000 -0.147 0.000 0.944 80 F CB 1.164 40.118 39.000 -0.077 0.000 1.245 80 F HN 0.568 nan 8.300 nan 0.000 0.477 81 A N 2.690 125.537 122.820 0.044 0.000 2.293 81 A HA 0.708 5.029 4.320 0.002 0.000 0.302 81 A C -0.943 176.658 177.584 0.029 0.000 1.119 81 A CA -0.723 51.278 52.037 -0.061 0.000 0.823 81 A CB 0.687 19.497 19.000 -0.316 0.000 1.097 81 A HN 0.981 nan 8.150 nan 0.000 0.491 82 I N 2.277 122.829 120.570 -0.031 0.000 2.466 82 I HA 0.512 4.683 4.170 0.002 0.000 0.289 82 I C -1.336 174.487 176.117 -0.490 0.000 1.026 82 I CA -0.703 60.402 61.300 -0.324 0.000 1.078 82 I CB 1.754 39.545 38.000 -0.348 0.000 1.249 82 I HN 0.370 nan 8.210 nan 0.000 0.429 83 V N 7.788 127.283 119.914 -0.700 0.000 2.483 83 V HA 0.419 4.540 4.120 0.002 0.000 0.295 83 V C -0.795 174.985 176.094 -0.524 0.000 1.035 83 V CA -0.313 61.687 62.300 -0.499 0.000 0.896 83 V CB 1.655 33.133 31.823 -0.574 0.000 0.986 83 V HN 0.487 nan 8.190 nan 0.000 0.447 84 F N 5.356 125.340 119.950 0.055 0.000 2.363 84 F HA 0.457 4.985 4.527 0.002 0.000 0.366 84 F C -2.248 173.660 175.800 0.178 0.000 1.083 84 F CA -2.276 55.808 58.000 0.140 0.000 1.176 84 F CB 1.070 40.136 39.000 0.111 0.000 1.432 84 F HN 0.344 nan 8.300 nan 0.000 0.482 85 P HA 0.032 nan 4.420 nan 0.000 0.273 85 P C -0.168 177.328 177.300 0.328 0.000 1.250 85 P CA -0.169 63.147 63.100 0.361 0.000 0.793 85 P CB 0.891 32.818 31.700 0.379 0.000 1.011 86 D N -1.027 119.531 120.400 0.263 0.000 2.478 86 D HA 0.164 4.805 4.640 0.002 0.000 0.274 86 D C 0.973 177.363 176.300 0.150 0.000 1.234 86 D CA 0.164 54.258 54.000 0.157 0.000 1.069 86 D CB 0.517 41.344 40.800 0.044 0.000 1.113 86 D HN 0.356 nan 8.370 nan 0.000 0.571 87 T N -3.289 111.290 114.554 0.041 0.000 3.003 87 T HA 0.297 4.648 4.350 0.002 0.000 0.261 87 T C 0.372 174.952 174.700 -0.199 0.000 1.003 87 T CA 0.150 62.223 62.100 -0.046 0.000 0.917 87 T CB -0.127 68.752 68.868 0.018 0.000 1.084 87 T HN 0.350 nan 8.240 nan 0.000 0.522 88 S N 0.304 115.892 115.700 -0.186 0.000 2.615 88 S HA 0.606 5.077 4.470 0.002 0.000 0.268 88 S C -3.469 170.906 174.600 -0.376 0.000 1.146 88 S CA -1.370 56.665 58.200 -0.276 0.000 0.818 88 S CB 1.078 64.188 63.200 -0.150 0.000 1.111 88 S HN 0.026 nan 8.310 nan 0.000 0.465 89 P HA 0.344 nan 4.420 nan 0.000 0.269 89 P C -1.037 176.037 177.300 -0.377 0.000 1.215 89 P CA -0.211 62.593 63.100 -0.493 0.000 0.780 89 P CB 0.253 31.612 31.700 -0.569 0.000 0.898 90 R N 0.553 120.878 120.500 -0.293 0.000 2.744 90 R HA 0.835 5.176 4.340 0.002 0.000 0.279 90 R C -0.219 175.957 176.300 -0.205 0.000 0.977 90 R CA -0.797 55.183 56.100 -0.199 0.000 0.906 90 R CB 2.496 32.717 30.300 -0.132 0.000 1.197 90 R HN 0.812 nan 8.270 nan 0.000 0.463 91 G N 0.706 109.412 108.800 -0.156 0.000 2.350 91 G HA2 -0.039 3.922 3.960 0.002 0.000 0.305 91 G HA3 -0.039 3.922 3.960 0.002 0.000 0.305 91 G C -0.630 174.210 174.900 -0.101 0.000 1.479 91 G CA -0.785 44.232 45.100 -0.139 0.000 0.949 91 G HN 0.488 nan 8.290 nan 0.000 0.651 92 D N 0.150 120.509 120.400 -0.069 0.000 2.265 92 D HA -0.106 4.535 4.640 0.002 0.000 0.208 92 D C 2.166 178.446 176.300 -0.034 0.000 0.977 92 D CA 1.513 55.491 54.000 -0.037 0.000 0.871 92 D CB 0.249 41.035 40.800 -0.023 0.000 0.925 92 D HN 0.688 nan 8.370 nan 0.000 0.485 93 E N 0.810 120.967 120.200 -0.071 0.000 2.489 93 E HA -0.020 4.331 4.350 0.002 0.000 0.193 93 E C 0.326 176.913 176.600 -0.022 0.000 1.057 93 E CA 0.051 56.431 56.400 -0.033 0.000 0.866 93 E CB 0.168 29.854 29.700 -0.023 0.000 0.916 93 E HN -0.024 nan 8.360 nan 0.000 0.500 94 V N 2.085 121.934 119.914 -0.108 0.000 2.439 94 V HA 0.454 4.575 4.120 0.002 0.000 0.282 94 V C 0.514 176.697 176.094 0.149 0.000 1.039 94 V CA -0.519 61.750 62.300 -0.052 0.000 0.913 94 V CB 1.223 32.903 31.823 -0.237 0.000 0.983 94 V HN 0.358 nan 8.190 nan 0.000 0.460 95 A N 4.963 127.966 122.820 0.305 0.000 2.498 95 A HA 0.297 4.618 4.320 0.002 0.000 0.239 95 A C 0.298 178.076 177.584 0.323 0.000 1.068 95 A CA 0.145 52.325 52.037 0.237 0.000 0.766 95 A CB -0.059 18.963 19.000 0.037 0.000 1.003 95 A HN 0.811 nan 8.150 nan 0.000 0.497 96 N N -0.141 118.699 118.700 0.234 0.000 2.525 96 N HA 0.253 4.994 4.740 0.002 0.000 0.288 96 N C -1.017 174.663 175.510 0.283 0.000 1.242 96 N CA -0.571 52.611 53.050 0.222 0.000 0.905 96 N CB 1.258 39.835 38.487 0.149 0.000 1.258 96 N HN 0.734 nan 8.380 nan 0.000 0.551 97 D N 0.613 121.153 120.400 0.233 0.000 2.434 97 D HA 0.098 4.739 4.640 0.002 0.000 0.252 97 D C -1.556 174.861 176.300 0.195 0.000 1.185 97 D CA -1.060 53.133 54.000 0.323 0.000 0.886 97 D CB 0.810 41.754 40.800 0.240 0.000 1.148 97 D HN 0.234 nan 8.370 nan 0.000 0.483 98 P HA -0.109 nan 4.420 nan 0.000 0.219 98 P C 0.463 177.791 177.300 0.048 0.000 1.146 98 P CA 0.946 64.103 63.100 0.095 0.000 0.808 98 P CB 0.201 31.944 31.700 0.072 0.000 0.779 99 E N -1.104 119.109 120.200 0.021 0.000 2.511 99 E HA 0.131 4.482 4.350 0.002 0.000 0.196 99 E C 1.091 177.703 176.600 0.020 0.000 1.066 99 E CA 0.267 56.663 56.400 -0.005 0.000 0.871 99 E CB -0.667 28.996 29.700 -0.061 0.000 0.863 99 E HN 0.147 nan 8.360 nan 0.000 0.520 100 G N 1.814 110.645 108.800 0.052 0.000 2.283 100 G HA2 -0.320 3.641 3.960 0.002 0.000 0.280 100 G HA3 -0.320 3.641 3.960 0.002 0.000 0.280 100 G C 0.206 175.153 174.900 0.078 0.000 1.029 100 G CA 0.754 45.896 45.100 0.069 0.000 0.840 100 G HN 0.305 nan 8.290 nan 0.000 0.505 101 S N -1.060 114.667 115.700 0.044 0.000 2.745 101 S HA 0.701 5.172 4.470 0.002 0.000 0.292 101 S C 1.319 175.943 174.600 0.039 0.000 1.133 101 S CA -0.043 58.153 58.200 -0.007 0.000 0.998 101 S CB 0.436 63.522 63.200 -0.189 0.000 1.087 101 S HN 0.766 nan 8.310 nan 0.000 0.551 102 W N 1.216 122.549 121.300 0.054 0.000 3.211 102 W HA 0.231 4.892 4.660 0.002 0.000 0.292 102 W C 0.071 176.620 176.519 0.050 0.000 1.268 102 W CA 0.493 57.868 57.345 0.050 0.000 1.702 102 W CB -0.717 28.769 29.460 0.043 0.000 1.092 102 W HN 0.716 nan 8.180 nan 0.000 0.643 103 D N -0.191 119.863 120.400 -0.577 0.000 2.340 103 D HA 0.097 4.738 4.640 0.002 0.000 0.217 103 D C -0.396 175.866 176.300 -0.063 0.000 1.081 103 D CA -0.133 53.570 54.000 -0.496 0.000 0.842 103 D CB -0.593 39.619 40.800 -0.980 0.000 0.934 103 D HN 0.043 nan 8.370 nan 0.000 0.511 104 F N -0.249 119.587 119.950 -0.191 0.000 2.665 104 F HA 0.506 5.034 4.527 0.001 0.000 0.308 104 F C 0.477 176.232 175.800 -0.075 0.000 1.112 104 F CA 0.577 58.457 58.000 -0.200 0.000 0.972 104 F CB 1.412 40.160 39.000 -0.421 0.000 1.295 104 F HN 0.180 nan 8.300 nan 0.000 0.440 105 G N 3.921 112.238 108.800 -0.806 0.000 2.481 105 G HA2 -0.145 3.816 3.960 0.002 0.000 0.230 105 G HA3 -0.145 3.816 3.960 0.002 0.000 0.230 105 G C -1.007 173.962 174.900 0.115 0.000 1.210 105 G CA -0.401 44.493 45.100 -0.343 0.000 0.936 105 G HN 0.856 nan 8.290 nan 0.000 0.583 106 Q N 0.998 120.913 119.800 0.191 0.000 2.330 106 Q HA 0.379 4.720 4.340 0.002 0.000 0.279 106 Q C 1.373 177.433 176.000 0.099 0.000 1.024 106 Q CA 1.173 57.061 55.803 0.142 0.000 0.900 106 Q CB 0.492 29.285 28.738 0.092 0.000 1.221 106 Q HN 2.440 nan 8.270 nan 0.000 0.396 107 G N 1.448 110.283 108.800 0.057 0.000 2.155 107 G HA2 -0.233 3.728 3.960 0.002 0.000 0.257 107 G HA3 -0.233 3.728 3.960 0.002 0.000 0.257 107 G C 0.288 175.216 174.900 0.047 0.000 0.983 107 G CA 0.160 45.291 45.100 0.053 0.000 0.676 107 G HN 0.887 nan 8.290 nan 0.000 0.528 108 A N -0.791 122.059 122.820 0.049 0.000 2.958 108 A HA 0.719 5.040 4.320 0.002 0.000 0.214 108 A C 1.568 179.243 177.584 0.152 0.000 0.902 108 A CA 1.006 53.082 52.037 0.065 0.000 1.136 108 A CB -0.183 18.886 19.000 0.115 0.000 1.250 108 A HN 1.501 nan 8.150 nan 0.000 0.497 109 G N -1.141 107.656 108.800 -0.006 0.000 2.471 109 G HA2 0.111 4.071 3.960 0.002 0.000 0.219 109 G HA3 0.111 4.071 3.960 0.002 0.000 0.219 109 G C 0.688 175.534 174.900 -0.091 0.000 1.125 109 G CA 0.889 45.936 45.100 -0.088 0.000 0.775 109 G HN 0.812 nan 8.290 nan 0.000 0.548 110 F N -2.053 117.733 119.950 -0.273 0.000 3.084 110 F HA -0.296 4.232 4.527 0.001 0.000 0.286 110 F C 0.575 176.436 175.800 0.101 0.000 0.855 110 F CA 0.704 58.664 58.000 -0.067 0.000 1.091 110 F CB -2.278 36.711 39.000 -0.017 0.000 1.177 110 F HN 0.351 nan 8.300 nan 0.000 0.542 111 Y N -2.539 117.892 120.300 0.218 0.000 3.721 111 Y HA -0.275 4.276 4.550 0.000 0.000 0.218 111 Y C 0.627 176.699 175.900 0.286 0.000 1.188 111 Y CA 0.536 58.766 58.100 0.216 0.000 1.607 111 Y CB -1.741 36.827 38.460 0.180 0.000 1.496 111 Y HN 0.211 nan 8.280 nan 0.000 0.626 112 L N 0.277 121.585 121.223 0.141 0.000 2.330 112 L HA 0.464 4.805 4.340 0.002 0.000 0.271 112 L C 0.241 177.140 176.870 0.049 0.000 1.013 112 L CA -1.131 53.636 54.840 -0.122 0.000 0.816 112 L CB 1.234 43.099 42.059 -0.324 0.000 1.287 112 L HN 0.003 nan 8.230 nan 0.000 0.435 113 N N 2.346 121.152 118.700 0.178 0.000 2.448 113 N HA 0.280 5.021 4.740 0.002 0.000 0.250 113 N C -0.069 175.533 175.510 0.153 0.000 1.136 113 N CA -0.148 53.029 53.050 0.212 0.000 0.953 113 N CB 1.250 39.920 38.487 0.304 0.000 1.251 113 N HN 0.642 nan 8.380 nan 0.000 0.502 114 A N 1.385 124.265 122.820 0.099 0.000 2.477 114 A HA 0.236 4.557 4.320 0.002 0.000 0.246 114 A C 1.297 178.996 177.584 0.192 0.000 1.078 114 A CA 0.037 52.165 52.037 0.152 0.000 0.770 114 A CB 0.123 19.226 19.000 0.171 0.000 1.011 114 A HN 0.660 nan 8.150 nan 0.000 0.494 115 T N -0.823 113.856 114.554 0.208 0.000 2.985 115 T HA 0.166 4.517 4.350 0.002 0.000 0.254 115 T C 0.371 175.174 174.700 0.172 0.000 1.021 115 T CA -0.046 62.157 62.100 0.172 0.000 0.957 115 T CB 0.161 69.124 68.868 0.158 0.000 1.047 115 T HN 0.584 nan 8.240 nan 0.000 0.511 116 Q N 1.918 121.856 119.800 0.229 0.000 2.257 116 Q HA 0.444 4.785 4.340 0.002 0.000 0.255 116 Q C -0.356 175.786 176.000 0.238 0.000 0.920 116 Q CA -0.309 55.631 55.803 0.228 0.000 0.927 116 Q CB 1.577 30.479 28.738 0.273 0.000 1.229 116 Q HN 0.348 nan 8.270 nan 0.000 0.433 117 E N 3.290 123.563 120.200 0.123 0.000 2.366 117 E HA 0.142 4.493 4.350 0.002 0.000 0.266 117 E C -1.490 175.069 176.600 -0.069 0.000 1.051 117 E CA -1.555 54.860 56.400 0.024 0.000 0.884 117 E CB 0.900 30.600 29.700 0.001 0.000 1.006 117 E HN 0.340 nan 8.360 nan 0.000 0.417 118 P HA 0.054 nan 4.420 nan 0.000 0.255 118 P C 0.502 177.644 177.300 -0.262 0.000 1.248 118 P CA 0.470 63.386 63.100 -0.307 0.000 0.807 118 P CB 0.083 31.592 31.700 -0.320 0.000 1.150 119 Y N 0.798 121.185 120.300 0.144 0.000 2.314 119 Y HA 0.054 4.604 4.550 0.001 0.000 0.293 119 Y C 2.778 178.825 175.900 0.245 0.000 1.129 119 Y CA 0.804 59.029 58.100 0.209 0.000 1.201 119 Y CB -1.364 37.157 38.460 0.101 0.000 0.999 119 Y HN -0.054 nan 8.280 nan 0.000 0.541 120 A N 0.436 123.414 122.820 0.263 0.000 1.986 120 A HA -0.351 3.970 4.320 0.002 0.000 0.220 120 A C 2.199 179.826 177.584 0.071 0.000 1.171 120 A CA 2.004 54.144 52.037 0.172 0.000 0.640 120 A CB -0.909 18.167 19.000 0.126 0.000 0.811 120 A HN 0.584 nan 8.150 nan 0.000 0.451 121 Q N -1.344 118.436 119.800 -0.034 0.000 2.096 121 Q HA -0.299 4.042 4.340 0.002 0.000 0.208 121 Q C 1.543 177.300 176.000 -0.406 0.000 0.993 121 Q CA 2.526 58.161 55.803 -0.280 0.000 0.862 121 Q CB -0.134 28.312 28.738 -0.486 0.000 0.915 121 Q HN 0.918 nan 8.270 nan 0.000 0.416 122 H N -3.228 115.891 119.070 0.082 0.000 2.927 122 H HA 0.119 4.676 4.556 0.002 0.000 0.255 122 H C -0.228 175.017 175.328 -0.138 0.000 0.974 122 H CA -0.147 55.863 56.048 -0.063 0.000 1.199 122 H CB 0.561 30.223 29.762 -0.166 0.000 1.447 122 H HN 0.113 nan 8.280 nan 0.000 0.467 123 Y N 2.577 122.906 120.300 0.048 0.000 2.851 123 Y HA 0.100 4.650 4.550 0.000 0.000 0.369 123 Y C 0.315 176.174 175.900 -0.068 0.000 1.226 123 Y CA -0.270 57.780 58.100 -0.084 0.000 1.949 123 Y CB 0.196 38.513 38.460 -0.240 0.000 2.059 123 Y HN 0.161 nan 8.280 nan 0.000 0.420 124 Q N 1.082 120.920 119.800 0.062 0.000 2.640 124 Q HA 0.188 4.529 4.340 0.002 0.000 0.389 124 Q C 1.042 177.143 176.000 0.168 0.000 1.012 124 Q CA -0.047 55.835 55.803 0.131 0.000 1.060 124 Q CB 0.476 29.298 28.738 0.139 0.000 1.332 124 Q HN 0.644 nan 8.270 nan 0.000 0.418 125 M N -1.008 118.669 119.600 0.128 0.000 2.476 125 M HA -0.074 4.407 4.480 0.002 0.000 0.262 125 M C 1.499 177.967 176.300 0.281 0.000 1.079 125 M CA 0.877 56.273 55.300 0.161 0.000 1.104 125 M CB -0.495 32.108 32.600 0.005 0.000 1.409 125 M HN 0.384 nan 8.290 nan 0.000 0.467 126 Y N 1.515 121.954 120.300 0.231 0.000 2.153 126 Y HA -0.196 4.354 4.550 -0.001 0.000 0.289 126 Y C 1.847 177.921 175.900 0.289 0.000 1.127 126 Y CA 1.712 60.013 58.100 0.335 0.000 1.131 126 Y CB 0.018 38.743 38.460 0.442 0.000 0.995 126 Y HN 0.192 nan 8.280 nan 0.000 0.505 127 D N -0.745 119.888 120.400 0.388 0.000 2.144 127 D HA -0.218 4.423 4.640 0.002 0.000 0.199 127 D C 1.826 178.197 176.300 0.120 0.000 0.984 127 D CA 1.381 55.527 54.000 0.244 0.000 0.834 127 D CB -0.752 40.193 40.800 0.241 0.000 0.955 127 D HN 0.466 nan 8.370 nan 0.000 0.465 128 Y N 0.950 121.282 120.300 0.053 0.000 2.097 128 Y HA -0.236 4.315 4.550 0.002 0.000 0.282 128 Y C 2.082 177.948 175.900 -0.055 0.000 1.152 128 Y CA 1.395 59.508 58.100 0.021 0.000 1.136 128 Y CB -0.318 38.160 38.460 0.030 0.000 0.975 128 Y HN -0.130 nan 8.280 nan 0.000 0.498 129 I N -0.485 119.966 120.570 -0.198 0.000 2.333 129 I HA -0.241 3.930 4.170 0.002 0.000 0.246 129 I C 2.161 177.910 176.117 -0.614 0.000 1.106 129 I CA 1.509 62.527 61.300 -0.469 0.000 1.411 129 I CB -0.569 37.141 38.000 -0.483 0.000 1.082 129 I HN 0.316 nan 8.210 nan 0.000 0.420 130 H N -0.532 118.363 119.070 -0.291 0.000 2.562 130 H HA 0.199 4.755 4.556 0.001 0.000 0.267 130 H C 1.676 176.882 175.328 -0.203 0.000 0.959 130 H CA 0.652 56.534 56.048 -0.276 0.000 1.204 130 H CB 0.461 30.004 29.762 -0.365 0.000 1.430 130 H HN 0.327 nan 8.280 nan 0.000 0.545 131 K N 0.149 120.500 120.400 -0.082 0.000 2.354 131 K HA 0.049 4.370 4.320 0.002 0.000 0.210 131 K C 1.942 178.494 176.600 -0.080 0.000 1.184 131 K CA 0.068 56.332 56.287 -0.039 0.000 0.880 131 K CB 0.956 33.481 32.500 0.041 0.000 1.328 131 K HN 0.010 nan 8.250 nan 0.000 0.466 132 E N 1.190 121.325 120.200 -0.109 0.000 2.021 132 E HA -0.134 4.217 4.350 0.002 0.000 0.189 132 E C 2.028 178.499 176.600 -0.216 0.000 0.980 132 E CA 0.630 56.966 56.400 -0.106 0.000 0.803 132 E CB 0.121 29.819 29.700 -0.004 0.000 0.766 132 E HN 0.024 nan 8.360 nan 0.000 0.449 133 L N 1.473 122.433 121.223 -0.438 0.000 2.013 133 L HA -0.133 4.208 4.340 0.002 0.000 0.212 133 L C -1.096 175.630 176.870 -0.240 0.000 1.073 133 L CA 2.099 56.672 54.840 -0.445 0.000 0.753 133 L CB -1.156 40.523 42.059 -0.633 0.000 0.890 133 L HN 0.151 nan 8.230 nan 0.000 0.432 134 P HA -0.172 nan 4.420 nan 0.000 0.216 134 P C 1.421 178.698 177.300 -0.039 0.000 1.150 134 P CA 1.336 64.442 63.100 0.011 0.000 0.837 134 P CB -0.134 31.563 31.700 -0.005 0.000 0.786 135 Q N -1.165 118.593 119.800 -0.071 0.000 2.123 135 Q HA -0.046 4.295 4.340 0.002 0.000 0.199 135 Q C 2.078 178.028 176.000 -0.083 0.000 0.966 135 Q CA 1.471 57.250 55.803 -0.041 0.000 0.845 135 Q CB -1.327 27.395 28.738 -0.027 0.000 0.907 135 Q HN 0.270 nan 8.270 nan 0.000 0.439 136 T N 1.907 116.369 114.554 -0.153 0.000 2.737 136 T HA -0.066 4.285 4.350 0.002 0.000 0.265 136 T C 2.121 176.668 174.700 -0.256 0.000 1.038 136 T CA 0.847 62.824 62.100 -0.205 0.000 1.144 136 T CB -0.204 68.454 68.868 -0.350 0.000 0.866 136 T HN 0.134 nan 8.240 nan 0.000 0.434 137 L N 0.786 121.779 121.223 -0.383 0.000 2.056 137 L HA -0.083 4.258 4.340 0.002 0.000 0.207 137 L C 2.521 179.136 176.870 -0.424 0.000 1.078 137 L CA 1.426 55.929 54.840 -0.563 0.000 0.749 137 L CB -0.579 40.748 42.059 -1.220 0.000 0.901 137 L HN 0.232 nan 8.230 nan 0.000 0.433 138 D N -0.274 119.962 120.400 -0.273 0.000 2.106 138 D HA -0.206 4.435 4.640 0.002 0.000 0.191 138 D C 2.206 178.563 176.300 0.095 0.000 0.997 138 D CA 1.809 55.890 54.000 0.136 0.000 0.834 138 D CB 0.107 41.022 40.800 0.192 0.000 0.956 138 D HN 0.118 nan 8.370 nan 0.000 0.448 139 S N -1.569 114.140 115.700 0.013 0.000 2.382 139 S HA -0.204 4.267 4.470 0.002 0.000 0.228 139 S C 1.725 176.311 174.600 -0.023 0.000 1.027 139 S CA 1.347 59.550 58.200 0.006 0.000 0.991 139 S CB -0.525 62.670 63.200 -0.008 0.000 0.823 139 S HN 0.478 nan 8.310 nan 0.000 0.469 140 H N -0.080 118.883 119.070 -0.178 0.000 2.363 140 H HA 0.041 4.598 4.556 0.001 0.000 0.301 140 H C 1.396 176.504 175.328 -0.367 0.000 1.074 140 H CA 1.658 57.507 56.048 -0.332 0.000 1.354 140 H CB -0.088 29.358 29.762 -0.525 0.000 1.397 140 H HN 0.388 nan 8.280 nan 0.000 0.516 141 F N -0.426 119.565 119.950 0.067 0.000 2.582 141 F HA 0.170 4.697 4.527 0.001 0.000 0.290 141 F C 0.804 176.676 175.800 0.119 0.000 1.115 141 F CA -0.134 57.934 58.000 0.114 0.000 1.445 141 F CB 0.110 39.270 39.000 0.267 0.000 1.126 141 F HN 0.074 nan 8.300 nan 0.000 0.574 149 L N 1.873 123.104 121.223 0.014 0.000 2.362 149 L HA 0.432 4.773 4.340 0.002 0.000 0.271 149 L C -1.102 175.619 176.870 -0.248 0.000 1.002 149 L CA -0.852 53.856 54.840 -0.219 0.000 0.818 149 L CB 1.937 43.760 42.059 -0.393 0.000 1.298 149 L HN -0.075 nan 8.230 nan 0.000 0.420 150 D N 1.365 121.543 120.400 -0.371 0.000 2.441 150 D HA 0.287 4.928 4.640 0.002 0.000 0.231 150 D C -0.123 175.940 176.300 -0.394 0.000 1.073 150 D CA -0.217 53.637 54.000 -0.243 0.000 0.850 150 D CB 0.912 41.648 40.800 -0.107 0.000 1.062 150 D HN 0.254 nan 8.370 nan 0.000 0.524 151 F N 2.379 122.380 119.950 0.084 0.000 2.727 151 F HA 0.256 4.784 4.527 0.000 0.000 0.302 151 F C 1.608 177.514 175.800 0.176 0.000 1.097 151 F CA -0.006 58.102 58.000 0.180 0.000 1.330 151 F CB 0.518 39.635 39.000 0.194 0.000 1.084 151 F HN 0.284 nan 8.300 nan 0.000 0.578 152 L N -1.705 119.634 121.223 0.193 0.000 2.806 152 L HA 0.171 4.512 4.340 0.002 0.000 0.242 152 L C 1.371 178.236 176.870 -0.009 0.000 1.068 152 L CA 0.239 55.129 54.840 0.083 0.000 0.923 152 L CB 0.253 42.360 42.059 0.079 0.000 1.364 152 L HN -0.063 nan 8.230 nan 0.000 0.511 153 D N -0.141 120.260 120.400 0.002 0.000 3.154 153 D HA -0.031 4.610 4.640 0.002 0.000 0.278 153 D C 0.626 176.913 176.300 -0.022 0.000 1.460 153 D CA 0.333 54.316 54.000 -0.028 0.000 1.114 153 D CB 0.230 41.019 40.800 -0.018 0.000 1.151 153 D HN -0.083 nan 8.370 nan 0.000 0.376 154 N N 0.780 119.475 118.700 -0.008 0.000 2.807 154 N HA 0.271 5.012 4.740 0.002 0.000 0.259 154 N C -1.028 174.495 175.510 0.021 0.000 1.149 154 N CA -0.232 52.818 53.050 0.000 0.000 1.042 154 N CB 0.110 38.592 38.487 -0.008 0.000 1.367 154 N HN 0.100 nan 8.380 nan 0.000 0.516 155 V N -0.011 119.945 119.914 0.071 0.000 2.789 155 V HA 0.975 5.096 4.120 0.002 0.000 0.311 155 V C -0.176 176.059 176.094 0.234 0.000 1.073 155 V CA -1.319 61.084 62.300 0.172 0.000 0.921 155 V CB 1.175 33.175 31.823 0.296 0.000 1.009 155 V HN 0.405 nan 8.190 nan 0.000 0.426 156 A N 4.444 127.346 122.820 0.137 0.000 2.337 156 A HA 0.955 5.276 4.320 0.002 0.000 0.331 156 A C -0.773 176.779 177.584 -0.053 0.000 1.137 156 A CA -0.840 51.205 52.037 0.013 0.000 0.807 156 A CB 1.521 20.350 19.000 -0.286 0.000 1.250 156 A HN 1.295 nan 8.150 nan 0.000 0.468 157 I N 0.463 120.912 120.570 -0.202 0.000 2.545 157 I HA 0.666 4.837 4.170 0.002 0.000 0.292 157 I C -0.150 175.821 176.117 -0.244 0.000 1.040 157 I CA 0.112 61.208 61.300 -0.340 0.000 1.068 157 I CB 2.247 39.775 38.000 -0.786 0.000 1.251 157 I HN 0.817 nan 8.210 nan 0.000 0.424 158 T N 3.673 118.101 114.554 -0.209 0.000 2.645 158 T HA 0.914 5.265 4.350 0.002 0.000 0.300 158 T C -0.849 173.744 174.700 -0.178 0.000 1.210 158 T CA -0.075 62.008 62.100 -0.029 0.000 1.034 158 T CB 1.690 70.715 68.868 0.262 0.000 1.537 158 T HN 1.101 nan 8.240 nan 0.000 0.492 159 G N 0.063 108.801 108.800 -0.103 0.000 2.336 159 G HA2 0.362 4.323 3.960 0.002 0.000 0.300 159 G HA3 0.362 4.323 3.960 0.002 0.000 0.300 159 G C -1.772 173.166 174.900 0.063 0.000 1.375 159 G CA -0.413 44.407 45.100 -0.466 0.000 0.885 159 G HN 1.001 nan 8.290 nan 0.000 0.599 163 G N 0.145 109.046 108.800 0.168 0.000 2.408 163 G HA2 -0.016 3.945 3.960 0.002 0.000 0.217 163 G HA3 -0.016 3.945 3.960 0.002 0.000 0.217 163 G C 1.209 176.051 174.900 -0.098 0.000 1.150 163 G CA 1.196 46.282 45.100 -0.024 0.000 0.776 163 G HN 0.594 nan 8.290 nan 0.000 0.542 164 G N -0.099 108.725 108.800 0.040 0.000 2.408 164 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 164 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 164 G C 1.569 176.504 174.900 0.058 0.000 1.150 164 G CA 1.086 46.222 45.100 0.060 0.000 0.776 164 G HN 0.425 nan 8.290 nan 0.000 0.542 165 Y N 1.977 122.312 120.300 0.057 0.000 2.053 165 Y HA -0.149 4.402 4.550 0.002 0.000 0.277 165 Y C 2.707 178.687 175.900 0.133 0.000 1.159 165 Y CA 1.998 60.165 58.100 0.112 0.000 1.125 165 Y CB -0.767 37.782 38.460 0.148 0.000 0.969 165 Y HN 0.090 nan 8.280 nan 0.000 0.492 166 G N -0.179 108.420 108.800 -0.335 0.000 2.418 166 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 166 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 166 G C 1.819 176.539 174.900 -0.300 0.000 1.158 166 G CA 1.249 46.134 45.100 -0.358 0.000 0.771 166 G HN 0.713 nan 8.290 nan 0.000 0.545 167 A N 0.820 123.464 122.820 -0.294 0.000 1.858 167 A HA 0.022 4.343 4.320 0.002 0.000 0.216 167 A C 2.416 179.921 177.584 -0.131 0.000 1.190 167 A CA 1.396 53.293 52.037 -0.234 0.000 0.617 167 A CB -0.406 18.477 19.000 -0.196 0.000 0.827 167 A HN 0.364 nan 8.150 nan 0.000 0.443 168 I N -1.138 119.374 120.570 -0.097 0.000 2.226 168 I HA -0.286 3.885 4.170 0.002 0.000 0.245 168 I C 2.693 178.817 176.117 0.013 0.000 1.100 168 I CA 1.131 62.420 61.300 -0.018 0.000 1.374 168 I CB -0.386 37.610 38.000 -0.007 0.000 1.057 168 I HN 0.531 nan 8.210 nan 0.000 0.413 169 C N 1.064 120.312 119.300 -0.086 0.000 2.436 169 C HA -0.128 4.333 4.460 0.002 0.000 0.277 169 C C 3.029 178.077 174.990 0.096 0.000 1.241 169 C CA 1.405 60.413 59.018 -0.018 0.000 1.721 169 C CB -1.548 26.084 27.740 -0.180 0.000 2.043 169 C HN 0.659 nan 8.230 nan 0.000 0.472 170 G N -1.688 107.153 108.800 0.068 0.000 2.440 170 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 170 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 170 G C 1.447 176.417 174.900 0.118 0.000 1.154 170 G CA 1.184 46.243 45.100 -0.068 0.000 0.767 170 G HN 0.645 nan 8.290 nan 0.000 0.552 171 Y N 1.167 121.474 120.300 0.012 0.000 2.097 171 Y HA -0.111 4.442 4.550 0.004 0.000 0.282 171 Y C 2.599 178.615 175.900 0.194 0.000 1.152 171 Y CA 1.629 59.828 58.100 0.165 0.000 1.136 171 Y CB -0.364 38.154 38.460 0.096 0.000 0.975 171 Y HN 0.130 nan 8.280 nan 0.000 0.498 172 L N -0.159 121.112 121.223 0.079 0.000 2.027 172 L HA -0.209 4.132 4.340 0.002 0.000 0.206 172 L C 2.377 179.249 176.870 0.003 0.000 1.074 172 L CA 1.673 56.469 54.840 -0.074 0.000 0.745 172 L CB -0.511 41.479 42.059 -0.115 0.000 0.898 172 L HN 0.097 nan 8.230 nan 0.000 0.433 173 K N -0.138 120.284 120.400 0.037 0.000 2.280 173 K HA -0.076 4.245 4.320 0.002 0.000 0.202 173 K C 1.777 178.403 176.600 0.043 0.000 1.047 173 K CA 1.122 57.430 56.287 0.035 0.000 0.942 173 K CB -0.238 32.292 32.500 0.050 0.000 0.739 173 K HN 0.378 nan 8.250 nan 0.000 0.457 174 G N -0.679 108.151 108.800 0.050 0.000 3.126 174 G HA2 -0.135 3.826 3.960 0.002 0.000 0.224 174 G HA3 -0.135 3.826 3.960 0.002 0.000 0.224 174 G C 0.934 175.819 174.900 -0.026 0.000 1.142 174 G CA -0.295 44.810 45.100 0.009 0.000 0.759 174 G HN 0.192 nan 8.290 nan 0.000 0.550 175 Y N 2.886 123.101 120.300 -0.142 0.000 2.181 175 Y HA -0.229 4.321 4.550 0.001 0.000 0.288 175 Y C 2.990 178.829 175.900 -0.101 0.000 1.146 175 Y CA 2.080 60.063 58.100 -0.194 0.000 1.164 175 Y CB 0.032 38.373 38.460 -0.199 0.000 0.982 175 Y HN 0.292 nan 8.280 nan 0.000 0.515 176 S N -1.266 114.433 115.700 -0.001 0.000 2.402 176 S HA -0.067 4.404 4.470 0.002 0.000 0.229 176 S C 2.103 176.624 174.600 -0.132 0.000 1.021 176 S CA 0.860 59.019 58.200 -0.067 0.000 0.974 176 S CB -1.046 62.164 63.200 0.016 0.000 0.800 176 S HN 0.479 nan 8.310 nan 0.000 0.484 177 G N 0.797 109.528 108.800 -0.115 0.000 3.026 177 G HA2 0.153 4.114 3.960 0.002 0.000 0.208 177 G HA3 0.153 4.114 3.960 0.002 0.000 0.208 177 G C 0.343 175.147 174.900 -0.160 0.000 1.169 177 G CA -0.435 44.594 45.100 -0.118 0.000 0.788 177 G HN 0.492 nan 8.290 nan 0.000 0.533 178 K N -0.720 119.541 120.400 -0.232 0.000 3.078 178 K HA -0.272 4.049 4.320 0.002 0.000 0.261 178 K C 1.849 178.347 176.600 -0.170 0.000 0.947 178 K CA 0.402 56.548 56.287 -0.234 0.000 0.702 178 K CB -0.397 31.976 32.500 -0.212 0.000 1.318 178 K HN 0.290 nan 8.250 nan 0.000 0.473 179 R N 0.476 120.864 120.500 -0.188 0.000 2.096 179 R HA -0.101 4.240 4.340 0.002 0.000 0.240 179 R C 0.163 176.171 176.300 -0.488 0.000 1.139 179 R CA 1.967 57.870 56.100 -0.328 0.000 0.952 179 R CB 0.023 30.127 30.300 -0.327 0.000 0.854 179 R HN 0.371 nan 8.270 nan 0.000 0.436 180 Y N -0.922 119.421 120.300 0.072 0.000 2.393 180 Y HA 0.306 4.858 4.550 0.003 0.000 0.341 180 Y C 0.672 176.708 175.900 0.226 0.000 0.988 180 Y CA -1.025 57.178 58.100 0.172 0.000 1.078 180 Y CB 2.026 40.653 38.460 0.277 0.000 1.203 180 Y HN -0.242 nan 8.280 nan 0.000 0.453 181 K N 0.374 120.943 120.400 0.282 0.000 2.418 181 K HA 0.159 4.480 4.320 0.002 0.000 0.195 181 K C -0.152 176.590 176.600 0.237 0.000 1.035 181 K CA 0.217 56.622 56.287 0.196 0.000 1.003 181 K CB 0.470 33.018 32.500 0.080 0.000 0.793 181 K HN 0.373 nan 8.250 nan 0.000 0.494 182 S N -1.170 114.697 115.700 0.278 0.000 2.537 182 S HA 0.492 4.963 4.470 0.002 0.000 0.271 182 S C -1.998 172.667 174.600 0.108 0.000 1.148 182 S CA -0.888 57.421 58.200 0.183 0.000 0.868 182 S CB 1.191 64.523 63.200 0.220 0.000 1.115 182 S HN 0.148 nan 8.310 nan 0.000 0.461 183 C N 4.260 123.548 119.300 -0.019 0.000 2.505 183 C HA 0.885 5.346 4.460 0.002 0.000 0.342 183 C C -0.245 174.794 174.990 0.081 0.000 1.121 183 C CA 0.078 58.974 59.018 -0.203 0.000 1.306 183 C CB -0.037 27.026 27.740 -1.128 0.000 1.897 183 C HN 1.013 nan 8.230 nan 0.000 0.446 184 S N 4.482 120.314 115.700 0.219 0.000 2.704 184 S HA 0.998 5.469 4.470 0.002 0.000 0.296 184 S C -0.686 173.946 174.600 0.053 0.000 1.138 184 S CA -0.024 58.196 58.200 0.033 0.000 0.875 184 S CB 1.944 65.107 63.200 -0.062 0.000 1.151 184 S HN 2.203 nan 8.310 nan 0.000 0.500 185 A N 0.263 123.058 122.820 -0.040 0.000 2.612 185 A HA 0.752 5.073 4.320 0.002 0.000 0.293 185 A C -2.022 175.453 177.584 -0.182 0.000 1.075 185 A CA -0.751 51.269 52.037 -0.028 0.000 0.680 185 A CB 0.801 19.822 19.000 0.035 0.000 1.279 185 A HN 0.743 nan 8.150 nan 0.000 0.411 186 F N 1.018 121.092 119.950 0.208 0.000 2.460 186 F HA 0.591 5.118 4.527 0.001 0.000 0.341 186 F C 0.974 177.028 175.800 0.422 0.000 1.130 186 F CA 0.371 58.550 58.000 0.298 0.000 0.962 186 F CB 2.035 41.124 39.000 0.150 0.000 1.171 186 F HN 1.454 nan 8.300 nan 0.000 0.436 187 A N 2.917 126.075 122.820 0.563 0.000 2.687 187 A HA -0.168 4.153 4.320 0.002 0.000 0.299 187 A C -2.488 175.279 177.584 0.306 0.000 1.497 187 A CA -0.228 52.056 52.037 0.411 0.000 0.751 187 A CB -2.098 17.206 19.000 0.507 0.000 1.048 187 A HN 0.354 nan 8.150 nan 0.000 0.464 188 P HA 0.436 nan 4.420 nan 0.000 0.274 188 P C 0.056 177.476 177.300 0.199 0.000 1.237 188 P CA -0.175 63.049 63.100 0.206 0.000 0.793 188 P CB 0.658 32.463 31.700 0.175 0.000 0.977 189 I N 1.729 122.424 120.570 0.208 0.000 2.352 189 I HA 0.057 4.228 4.170 0.002 0.000 0.290 189 I C 1.573 177.826 176.117 0.227 0.000 1.036 189 I CA -0.156 61.247 61.300 0.172 0.000 1.336 189 I CB 1.208 39.266 38.000 0.098 0.000 1.407 189 I HN 0.109 nan 8.210 nan 0.000 0.497 190 V N 5.469 125.492 119.914 0.181 0.000 3.455 190 V HA 0.079 4.200 4.120 0.002 0.000 0.250 190 V C 0.832 177.043 176.094 0.196 0.000 1.230 190 V CA 0.718 63.139 62.300 0.201 0.000 1.105 190 V CB 0.094 31.998 31.823 0.136 0.000 0.850 190 V HN 0.844 nan 8.190 nan 0.000 0.461 191 N N 0.415 119.200 118.700 0.141 0.000 2.757 191 N HA 0.192 4.933 4.740 0.002 0.000 0.296 191 N C -1.861 173.695 175.510 0.077 0.000 1.874 191 N CA -1.300 51.832 53.050 0.136 0.000 0.885 191 N CB 1.467 40.022 38.487 0.113 0.000 1.242 191 N HN 0.147 nan 8.380 nan 0.000 0.488 192 P HA -0.185 nan 4.420 nan 0.000 0.218 192 P C 1.013 178.192 177.300 -0.201 0.000 1.152 192 P CA 1.331 64.240 63.100 -0.319 0.000 0.857 192 P CB 0.281 31.546 31.700 -0.725 0.000 0.787 193 S N -0.753 115.073 115.700 0.209 0.000 2.474 193 S HA -0.053 4.418 4.470 0.002 0.000 0.235 193 S C 1.376 176.147 174.600 0.285 0.000 0.997 193 S CA 0.957 59.428 58.200 0.453 0.000 0.949 193 S CB -0.544 62.985 63.200 0.548 0.000 0.766 193 S HN 0.223 nan 8.310 nan 0.000 0.517 194 N N 0.039 118.825 118.700 0.143 0.000 2.170 194 N HA 0.277 5.017 4.740 0.002 0.000 0.222 194 N C -0.894 174.653 175.510 0.062 0.000 1.218 194 N CA 0.110 53.224 53.050 0.108 0.000 0.889 194 N CB 1.317 39.864 38.487 0.100 0.000 1.083 194 N HN 0.074 nan 8.380 nan 0.000 0.520 195 V N 0.971 120.896 119.914 0.017 0.000 2.709 195 V HA 0.350 4.471 4.120 0.002 0.000 0.308 195 V C -1.728 174.335 176.094 -0.051 0.000 1.062 195 V CA -1.979 60.332 62.300 0.019 0.000 0.901 195 V CB 2.763 34.614 31.823 0.046 0.000 1.003 195 V HN -0.127 nan 8.190 nan 0.000 0.425 196 P HA -0.147 nan 4.420 nan 0.000 0.213 196 P C 1.768 178.925 177.300 -0.238 0.000 1.170 196 P CA 1.470 64.535 63.100 -0.058 0.000 0.902 196 P CB 0.295 32.033 31.700 0.063 0.000 0.789 197 I N -0.689 119.676 120.570 -0.342 0.000 2.145 197 I HA -0.279 3.892 4.170 0.002 0.000 0.244 197 I C 2.134 177.839 176.117 -0.687 0.000 1.075 197 I CA 2.217 63.193 61.300 -0.541 0.000 1.332 197 I CB -0.826 36.713 38.000 -0.768 0.000 1.033 197 I HN -0.029 nan 8.210 nan 0.000 0.410 198 G N -0.954 107.440 108.800 -0.676 0.000 2.408 198 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 198 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 198 G C 1.500 175.731 174.900 -1.115 0.000 1.150 198 G CA 0.562 45.032 45.100 -1.051 0.000 0.776 198 G HN 0.464 nan 8.290 nan 0.000 0.542 199 Q N -0.137 119.260 119.800 -0.671 0.000 2.079 199 Q HA -0.022 4.319 4.340 0.002 0.000 0.200 199 Q C 2.449 178.115 176.000 -0.557 0.000 0.974 199 Q CA 1.407 56.895 55.803 -0.525 0.000 0.840 199 Q CB -0.129 28.521 28.738 -0.147 0.000 0.898 199 Q HN 0.546 nan 8.270 nan 0.000 0.430 200 K N 0.603 120.668 120.400 -0.558 0.000 2.057 200 K HA -0.150 4.171 4.320 0.002 0.000 0.207 200 K C 2.039 178.151 176.600 -0.814 0.000 1.049 200 K CA 1.234 57.146 56.287 -0.625 0.000 0.931 200 K CB -0.180 31.970 32.500 -0.584 0.000 0.714 200 K HN 0.158 nan 8.250 nan 0.000 0.440 201 A N 0.891 123.202 122.820 -0.847 0.000 1.877 201 A HA -0.112 4.209 4.320 0.002 0.000 0.216 201 A C 2.072 179.347 177.584 -0.514 0.000 1.186 201 A CA 1.417 53.006 52.037 -0.746 0.000 0.620 201 A CB -0.958 17.283 19.000 -1.266 0.000 0.822 201 A HN 0.438 nan 8.150 nan 0.000 0.443 202 F N -0.105 119.352 119.950 -0.822 0.000 2.075 202 F HA -0.205 4.324 4.527 0.003 0.000 0.297 202 F C 2.535 177.953 175.800 -0.636 0.000 1.113 202 F CA 1.430 58.833 58.000 -0.996 0.000 1.218 202 F CB -0.174 37.538 39.000 -2.147 0.000 0.984 202 F HN 0.161 nan 8.300 nan 0.000 0.472 203 K N 0.268 120.472 120.400 -0.326 0.000 2.032 203 K HA -0.137 4.184 4.320 0.002 0.000 0.209 203 K C 2.281 178.789 176.600 -0.153 0.000 1.048 203 K CA 1.281 57.546 56.287 -0.037 0.000 0.927 203 K CB -0.766 31.706 32.500 -0.047 0.000 0.712 203 K HN 0.306 nan 8.250 nan 0.000 0.441 204 G N 0.055 108.583 108.800 -0.452 0.000 2.414 204 G HA2 -0.228 3.733 3.960 0.002 0.000 0.215 204 G HA3 -0.228 3.733 3.960 0.002 0.000 0.215 204 G C 1.276 176.039 174.900 -0.228 0.000 1.188 204 G CA 0.796 45.556 45.100 -0.566 0.000 0.783 204 G HN 0.310 nan 8.290 nan 0.000 0.537 205 Y N -0.219 120.046 120.300 -0.058 0.000 2.365 205 Y HA 0.273 4.824 4.550 0.002 0.000 0.293 205 Y C 2.435 178.372 175.900 0.062 0.000 1.119 205 Y CA 0.181 58.261 58.100 -0.033 0.000 1.203 205 Y CB 0.223 38.631 38.460 -0.086 0.000 1.026 205 Y HN 0.046 nan 8.280 nan 0.000 0.549 206 L N -1.514 119.832 121.223 0.205 0.000 2.672 206 L HA 0.445 4.786 4.340 0.002 0.000 0.236 206 L C 0.900 177.924 176.870 0.257 0.000 1.092 206 L CA 0.271 55.247 54.840 0.226 0.000 0.887 206 L CB 0.236 42.417 42.059 0.203 0.000 1.168 206 L HN 0.249 nan 8.230 nan 0.000 0.502 212 Q N -0.993 118.774 119.800 -0.054 0.000 2.369 212 Q HA -0.124 4.217 4.340 0.002 0.000 0.206 212 Q C 1.310 177.393 176.000 0.139 0.000 0.963 212 Q CA 1.499 57.344 55.803 0.070 0.000 0.894 212 Q CB -0.101 28.732 28.738 0.158 0.000 0.965 212 Q HN 0.828 nan 8.270 nan 0.000 0.475 213 W N 0.595 121.734 121.300 -0.270 0.000 2.476 213 W HA 0.014 4.673 4.660 -0.001 0.000 0.281 213 W C 1.634 177.959 176.519 -0.323 0.000 1.230 213 W CA 0.225 57.214 57.345 -0.593 0.000 1.287 213 W CB -0.566 28.513 29.460 -0.634 0.000 1.108 213 W HN 0.219 nan 8.180 nan 0.000 0.567 214 E N 0.428 120.669 120.200 0.068 0.000 2.097 214 E HA -0.213 4.138 4.350 0.002 0.000 0.196 214 E C 2.290 178.899 176.600 0.014 0.000 1.000 214 E CA 1.901 58.333 56.400 0.054 0.000 0.804 214 E CB -0.448 29.253 29.700 0.002 0.000 0.740 214 E HN 0.130 nan 8.360 nan 0.000 0.454 215 A N -0.151 122.615 122.820 -0.090 0.000 2.131 215 A HA -0.161 4.160 4.320 0.002 0.000 0.220 215 A C 1.169 178.563 177.584 -0.317 0.000 1.158 215 A CA 1.135 53.019 52.037 -0.254 0.000 0.665 215 A CB -0.381 18.372 19.000 -0.412 0.000 0.795 215 A HN 0.366 nan 8.150 nan 0.000 0.460 216 Y N -1.340 118.991 120.300 0.051 0.000 2.636 216 Y HA 0.221 4.773 4.550 0.004 0.000 0.260 216 Y C 0.072 176.246 175.900 0.456 0.000 1.177 216 Y CA -0.700 57.536 58.100 0.227 0.000 1.209 216 Y CB 0.785 39.412 38.460 0.279 0.000 1.166 216 Y HN 0.164 nan 8.280 nan 0.000 0.531 217 D N 0.579 121.246 120.400 0.446 0.000 2.414 217 D HA 0.194 4.835 4.640 0.002 0.000 0.232 217 D C -2.228 174.239 176.300 0.278 0.000 1.070 217 D CA -2.206 52.065 54.000 0.452 0.000 0.839 217 D CB 2.160 43.193 40.800 0.389 0.000 1.079 217 D HN -0.008 nan 8.370 nan 0.000 0.521 218 P HA -0.103 nan 4.420 nan 0.000 0.216 218 P C 1.432 178.775 177.300 0.072 0.000 1.153 218 P CA 0.830 64.010 63.100 0.134 0.000 0.858 218 P CB 0.327 32.112 31.700 0.141 0.000 0.789 219 C N -1.718 117.648 119.300 0.110 0.000 2.422 219 C HA -0.056 4.405 4.460 0.002 0.000 0.279 219 C C 2.614 177.641 174.990 0.063 0.000 1.305 219 C CA 0.746 59.808 59.018 0.074 0.000 1.757 219 C CB -1.836 25.962 27.740 0.097 0.000 1.962 219 C HN 0.196 nan 8.230 nan 0.000 0.499 220 L N -0.420 120.855 121.223 0.087 0.000 2.209 220 L HA 0.010 4.351 4.340 0.002 0.000 0.207 220 L C 2.397 179.287 176.870 0.035 0.000 1.094 220 L CA 0.852 55.731 54.840 0.065 0.000 0.790 220 L CB -0.521 41.587 42.059 0.082 0.000 0.932 220 L HN 0.285 nan 8.230 nan 0.000 0.447 221 L N -0.173 121.067 121.223 0.029 0.000 2.046 221 L HA -0.224 4.116 4.340 0.002 0.000 0.208 221 L C 2.496 179.337 176.870 -0.048 0.000 1.077 221 L CA 1.433 56.269 54.840 -0.008 0.000 0.747 221 L CB -0.289 41.765 42.059 -0.008 0.000 0.896 221 L HN 0.214 nan 8.230 nan 0.000 0.432 222 I N -0.336 120.175 120.570 -0.099 0.000 2.394 222 I HA -0.265 3.906 4.170 0.002 0.000 0.251 222 I C 2.382 178.461 176.117 -0.063 0.000 1.136 222 I CA 1.183 62.344 61.300 -0.233 0.000 1.425 222 I CB -0.054 37.720 38.000 -0.377 0.000 1.079 222 I HN 0.193 nan 8.210 nan 0.000 0.425 223 K N 0.520 120.924 120.400 0.008 0.000 2.152 223 K HA -0.174 4.147 4.320 0.002 0.000 0.206 223 K C 0.923 177.583 176.600 0.100 0.000 1.048 223 K CA 1.850 58.178 56.287 0.070 0.000 0.933 223 K CB -0.394 32.138 32.500 0.052 0.000 0.721 223 K HN 0.509 nan 8.250 nan 0.000 0.447 224 N N -0.047 118.702 118.700 0.081 0.000 2.187 224 N HA 0.178 4.919 4.740 0.002 0.000 0.212 224 N C -0.452 175.123 175.510 0.109 0.000 1.152 224 N CA -0.201 52.900 53.050 0.085 0.000 0.872 224 N CB 0.687 39.206 38.487 0.053 0.000 1.025 224 N HN -0.016 nan 8.380 nan 0.000 0.514 225 I N 1.699 122.355 120.570 0.144 0.000 2.337 225 I HA 0.111 4.282 4.170 0.002 0.000 0.291 225 I C 0.489 176.802 176.117 0.327 0.000 1.046 225 I CA -0.604 60.820 61.300 0.206 0.000 1.324 225 I CB 0.577 38.665 38.000 0.147 0.000 1.409 225 I HN 0.011 nan 8.210 nan 0.000 0.494 226 R N 6.757 127.390 120.500 0.221 0.000 2.343 226 R HA 0.032 4.373 4.340 0.002 0.000 0.326 226 R C 0.189 176.539 176.300 0.084 0.000 1.055 226 R CA -0.059 56.123 56.100 0.137 0.000 0.961 226 R CB 0.049 30.401 30.300 0.087 0.000 0.978 226 R HN 0.518 nan 8.270 nan 0.000 0.443 227 H N 3.791 122.665 119.070 -0.327 0.000 2.815 227 H HA 0.177 4.735 4.556 0.002 0.000 0.350 227 H C -0.987 174.114 175.328 -0.378 0.000 1.080 227 H CA 0.140 55.711 56.048 -0.795 0.000 1.433 227 H CB 0.815 29.729 29.762 -1.413 0.000 1.432 227 H HN 0.314 nan 8.280 nan 0.000 0.592 228 V N 5.071 124.443 119.914 -0.904 0.000 2.540 228 V HA 0.362 4.483 4.120 0.002 0.000 0.302 228 V C 1.020 176.705 176.094 -0.682 0.000 1.035 228 V CA 0.148 62.127 62.300 -0.534 0.000 0.873 228 V CB 1.090 32.753 31.823 -0.268 0.000 0.992 228 V HN 1.213 nan 8.190 nan 0.000 0.428 229 G N 4.470 113.047 108.800 -0.371 0.000 2.583 229 G HA2 -0.333 3.628 3.960 0.002 0.000 0.292 229 G HA3 -0.333 3.628 3.960 0.002 0.000 0.292 229 G C 0.333 175.120 174.900 -0.187 0.000 1.203 229 G CA 0.879 45.852 45.100 -0.212 0.000 0.987 229 G HN 0.810 nan 8.290 nan 0.000 0.554 230 D N 1.435 121.786 120.400 -0.081 0.000 2.424 230 D HA 0.311 4.952 4.640 0.002 0.000 0.220 230 D C 0.018 176.404 176.300 0.143 0.000 1.150 230 D CA -0.032 54.023 54.000 0.091 0.000 0.831 230 D CB -0.119 40.756 40.800 0.125 0.000 0.981 230 D HN 0.303 nan 8.370 nan 0.000 0.500 231 D N 1.155 121.548 120.400 -0.012 0.000 2.443 231 D HA 0.117 4.758 4.640 0.002 0.000 0.239 231 D C 0.803 177.416 176.300 0.520 0.000 1.136 231 D CA 0.521 54.659 54.000 0.229 0.000 0.879 231 D CB 0.692 41.627 40.800 0.226 0.000 1.195 231 D HN 0.304 nan 8.370 nan 0.000 0.443 232 R N 0.857 121.699 120.500 0.569 0.000 2.764 232 R HA 0.570 4.911 4.340 0.002 0.000 0.270 232 R C -1.304 175.307 176.300 0.518 0.000 1.014 232 R CA -0.837 55.636 56.100 0.622 0.000 0.904 232 R CB 0.788 31.385 30.300 0.496 0.000 1.236 232 R HN 0.281 nan 8.270 nan 0.000 0.466 233 I N 2.669 123.459 120.570 0.366 0.000 2.312 233 I HA 0.205 4.376 4.170 0.002 0.000 0.290 233 I C -0.403 175.635 176.117 -0.133 0.000 1.008 233 I CA -1.088 60.266 61.300 0.091 0.000 1.226 233 I CB 1.560 39.589 38.000 0.049 0.000 1.371 233 I HN 0.429 nan 8.210 nan 0.000 0.468 234 L N 9.143 130.096 121.223 -0.450 0.000 2.278 234 L HA 0.496 4.837 4.340 0.002 0.000 0.287 234 L C -0.604 176.008 176.870 -0.429 0.000 1.072 234 L CA 0.356 54.775 54.840 -0.702 0.000 0.819 234 L CB 0.282 41.413 42.059 -1.547 0.000 1.176 234 L HN 0.391 nan 8.230 nan 0.000 0.435 235 I N 4.761 125.144 120.570 -0.312 0.000 2.433 235 I HA 0.357 4.528 4.170 0.002 0.000 0.292 235 I C -0.738 175.248 176.117 -0.219 0.000 1.001 235 I CA -0.589 60.611 61.300 -0.167 0.000 1.119 235 I CB 1.527 39.476 38.000 -0.086 0.000 1.289 235 I HN 0.597 nan 8.210 nan 0.000 0.438 236 H N 3.951 122.985 119.070 -0.059 0.000 2.529 236 H HA 0.785 5.342 4.556 0.001 0.000 0.348 236 H C -1.079 174.396 175.328 0.244 0.000 1.152 236 H CA -0.547 55.503 56.048 0.003 0.000 1.202 236 H CB 2.404 32.104 29.762 -0.104 0.000 1.562 236 H HN 0.273 nan 8.280 nan 0.000 0.515 237 V N 2.040 122.084 119.914 0.218 0.000 2.891 237 V HA 0.629 4.750 4.120 0.002 0.000 0.304 237 V C -0.315 175.652 176.094 -0.211 0.000 1.171 237 V CA -0.427 61.876 62.300 0.006 0.000 0.943 237 V CB 2.059 33.909 31.823 0.044 0.000 1.037 237 V HN 0.927 nan 8.190 nan 0.000 0.427 238 G N 2.761 111.251 108.800 -0.517 0.000 2.420 238 G HA2 0.438 4.399 3.960 0.002 0.000 0.284 238 G HA3 0.438 4.399 3.960 0.002 0.000 0.284 238 G C 0.359 175.214 174.900 -0.075 0.000 1.177 238 G CA 0.312 45.272 45.100 -0.234 0.000 0.841 238 G HN 0.982 nan 8.290 nan 0.000 0.527 239 D N -0.561 119.842 120.400 0.005 0.000 2.349 239 D HA -0.014 4.627 4.640 0.002 0.000 0.224 239 D C 1.310 177.591 176.300 -0.031 0.000 1.029 239 D CA 0.200 54.204 54.000 0.007 0.000 0.879 239 D CB 0.361 41.204 40.800 0.071 0.000 0.906 239 D HN 0.130 nan 8.370 nan 0.000 0.528 240 S N 0.006 115.671 115.700 -0.059 0.000 2.601 240 S HA 0.040 4.511 4.470 0.002 0.000 0.244 240 S C -0.093 174.463 174.600 -0.074 0.000 1.001 240 S CA -0.638 57.515 58.200 -0.079 0.000 0.984 240 S CB 0.089 63.222 63.200 -0.112 0.000 0.842 240 S HN 0.253 nan 8.310 nan 0.000 0.474 241 D N 3.075 123.436 120.400 -0.065 0.000 2.317 241 D HA 0.151 4.792 4.640 0.002 0.000 0.252 241 D C -1.683 174.531 176.300 -0.144 0.000 1.174 241 D CA -1.862 52.106 54.000 -0.052 0.000 0.866 241 D CB 1.597 42.408 40.800 0.018 0.000 1.127 241 D HN 0.057 nan 8.370 nan 0.000 0.467 242 P HA -0.011 nan 4.420 nan 0.000 0.233 242 P C 0.811 177.817 177.300 -0.490 0.000 1.167 242 P CA 0.558 63.387 63.100 -0.452 0.000 0.770 242 P CB -0.075 31.275 31.700 -0.585 0.000 0.837 243 F N -1.372 118.531 119.950 -0.078 0.000 2.727 243 F HA 0.140 4.668 4.527 0.002 0.000 0.302 243 F C 2.091 177.861 175.800 -0.051 0.000 1.097 243 F CA -0.504 57.449 58.000 -0.079 0.000 1.330 243 F CB -0.388 38.542 39.000 -0.116 0.000 1.084 243 F HN -0.182 nan 8.300 nan 0.000 0.578 244 L N 0.608 121.874 121.223 0.073 0.000 1.994 244 L HA -0.145 4.196 4.340 0.002 0.000 0.208 244 L C 2.266 179.162 176.870 0.044 0.000 1.071 244 L CA 2.049 56.930 54.840 0.069 0.000 0.745 244 L CB -0.466 41.611 42.059 0.030 0.000 0.892 244 L HN -0.051 nan 8.230 nan 0.000 0.431 245 E N 0.108 120.309 120.200 0.002 0.000 2.158 245 E HA -0.179 4.172 4.350 0.002 0.000 0.191 245 E C 1.992 178.573 176.600 -0.031 0.000 0.982 245 E CA 1.299 57.694 56.400 -0.009 0.000 0.823 245 E CB -0.170 29.518 29.700 -0.019 0.000 0.766 245 E HN 0.844 nan 8.360 nan 0.000 0.468 246 E N -0.107 120.034 120.200 -0.098 0.000 2.122 246 E HA -0.119 4.232 4.350 0.002 0.000 0.190 246 E C 1.485 177.998 176.600 -0.147 0.000 0.977 246 E CA 0.915 57.186 56.400 -0.216 0.000 0.820 246 E CB -0.125 29.312 29.700 -0.438 0.000 0.770 246 E HN 0.239 nan 8.360 nan 0.000 0.462 247 H N -0.166 118.951 119.070 0.079 0.000 2.594 247 H HA 0.295 4.852 4.556 0.002 0.000 0.274 247 H C 2.170 177.532 175.328 0.056 0.000 0.982 247 H CA 0.424 56.504 56.048 0.053 0.000 1.228 247 H CB 0.427 30.219 29.762 0.051 0.000 1.447 247 H HN 0.094 nan 8.280 nan 0.000 0.485 248 L N 0.661 122.005 121.223 0.202 0.000 2.189 248 L HA 0.075 4.416 4.340 0.002 0.000 0.199 248 L C 0.499 177.442 176.870 0.122 0.000 1.074 248 L CA 0.213 55.152 54.840 0.165 0.000 0.783 248 L CB -0.331 41.835 42.059 0.179 0.000 0.955 248 L HN -0.003 nan 8.230 nan 0.000 0.460 249 K N -0.366 120.092 120.400 0.097 0.000 3.834 249 K HA -0.220 4.101 4.320 0.002 0.000 0.276 249 K C -1.962 174.680 176.600 0.071 0.000 0.850 249 K CA -0.123 56.207 56.287 0.071 0.000 0.704 249 K CB -1.226 31.313 32.500 0.064 0.000 1.644 249 K HN 0.218 nan 8.250 nan 0.000 0.440 250 P HA -0.238 nan 4.420 nan 0.000 0.216 250 P C 0.758 178.083 177.300 0.040 0.000 1.150 250 P CA 1.520 64.654 63.100 0.057 0.000 0.843 250 P CB 0.161 31.890 31.700 0.048 0.000 0.787 251 E N -0.231 119.990 120.200 0.034 0.000 2.208 251 E HA -0.207 4.144 4.350 0.002 0.000 0.202 251 E C 1.877 178.497 176.600 0.033 0.000 1.014 251 E CA 1.057 57.473 56.400 0.027 0.000 0.819 251 E CB -1.567 28.148 29.700 0.025 0.000 0.735 251 E HN 0.281 nan 8.360 nan 0.000 0.469 252 L N 0.104 121.353 121.223 0.044 0.000 2.079 252 L HA -0.161 4.180 4.340 0.002 0.000 0.210 252 L C 2.482 179.381 176.870 0.049 0.000 1.081 252 L CA 0.939 55.809 54.840 0.050 0.000 0.752 252 L CB -0.446 41.651 42.059 0.063 0.000 0.896 252 L HN 0.216 nan 8.230 nan 0.000 0.433 253 L N -0.585 120.666 121.223 0.047 0.000 2.046 253 L HA -0.235 4.106 4.340 0.002 0.000 0.208 253 L C 2.640 179.529 176.870 0.031 0.000 1.077 253 L CA 1.065 55.926 54.840 0.035 0.000 0.747 253 L CB -0.181 41.894 42.059 0.026 0.000 0.896 253 L HN 0.292 nan 8.230 nan 0.000 0.432 254 L N 0.189 121.429 121.223 0.028 0.000 1.990 254 L HA -0.300 4.041 4.340 0.002 0.000 0.213 254 L C 2.482 179.371 176.870 0.032 0.000 1.072 254 L CA 2.067 56.923 54.840 0.027 0.000 0.755 254 L CB -1.033 41.036 42.059 0.015 0.000 0.889 254 L HN 0.387 nan 8.230 nan 0.000 0.432 255 E N -0.668 119.550 120.200 0.031 0.000 2.118 255 E HA -0.202 4.149 4.350 0.002 0.000 0.195 255 E C 2.143 178.766 176.600 0.039 0.000 0.992 255 E CA 1.202 57.622 56.400 0.033 0.000 0.804 255 E CB -0.121 29.598 29.700 0.032 0.000 0.741 255 E HN 0.541 nan 8.360 nan 0.000 0.458 256 A N 1.023 123.868 122.820 0.042 0.000 1.969 256 A HA -0.120 4.201 4.320 0.002 0.000 0.218 256 A C 2.401 180.017 177.584 0.053 0.000 1.169 256 A CA 1.432 53.495 52.037 0.044 0.000 0.635 256 A CB -0.465 18.558 19.000 0.038 0.000 0.810 256 A HN 0.246 nan 8.150 nan 0.000 0.445 257 V N -2.156 117.796 119.914 0.063 0.000 3.608 257 V HA 0.147 4.268 4.120 0.002 0.000 0.269 257 V C 0.845 176.994 176.094 0.091 0.000 1.245 257 V CA 0.516 62.878 62.300 0.103 0.000 1.138 257 V CB -1.101 30.815 31.823 0.155 0.000 0.841 257 V HN 0.454 nan 8.190 nan 0.000 0.451 258 K N 1.744 122.180 120.400 0.061 0.000 2.484 258 K HA 0.337 4.658 4.320 0.002 0.000 0.280 258 K C 0.890 177.521 176.600 0.051 0.000 1.013 258 K CA 0.798 57.114 56.287 0.047 0.000 1.029 258 K CB 0.171 32.691 32.500 0.034 0.000 0.902 258 K HN 1.091 nan 8.250 nan 0.000 0.481 259 A N 2.358 125.207 122.820 0.047 0.000 2.905 259 A HA -0.138 4.183 4.320 0.002 0.000 0.260 259 A C -0.078 177.542 177.584 0.060 0.000 1.398 259 A CA 1.518 53.582 52.037 0.045 0.000 0.840 259 A CB -2.143 16.878 19.000 0.036 0.000 1.059 259 A HN 0.732 nan 8.150 nan 0.000 0.647 260 T N -0.695 113.908 114.554 0.082 0.000 2.916 260 T HA 0.558 4.909 4.350 0.002 0.000 0.292 260 T C 1.475 176.248 174.700 0.122 0.000 1.055 260 T CA 0.286 62.454 62.100 0.113 0.000 1.009 260 T CB 1.668 70.623 68.868 0.145 0.000 1.118 260 T HN 1.316 nan 8.240 nan 0.000 0.497 261 S N 0.477 116.250 115.700 0.121 0.000 2.440 261 S HA -0.123 4.348 4.470 0.002 0.000 0.238 261 S C 1.328 175.918 174.600 -0.017 0.000 1.010 261 S CA 0.946 59.179 58.200 0.055 0.000 0.972 261 S CB -0.493 62.722 63.200 0.024 0.000 0.774 261 S HN 0.799 nan 8.310 nan 0.000 0.501 262 W N 1.987 123.304 121.300 0.028 0.000 3.180 262 W HA 0.300 4.959 4.660 -0.001 0.000 0.254 262 W C 2.445 178.994 176.519 0.051 0.000 1.318 262 W CA -0.050 57.295 57.345 0.001 0.000 1.608 262 W CB -0.266 29.199 29.460 0.007 0.000 1.124 262 W HN 0.451 nan 8.180 nan 0.000 0.694 263 Q N 0.624 120.542 119.800 0.196 0.000 2.096 263 Q HA -0.227 4.114 4.340 0.002 0.000 0.208 263 Q C 0.655 176.657 176.000 0.002 0.000 0.993 263 Q CA 1.877 57.740 55.803 0.099 0.000 0.862 263 Q CB -0.192 28.577 28.738 0.053 0.000 0.915 263 Q HN 0.179 nan 8.270 nan 0.000 0.416 264 D N -1.173 119.131 120.400 -0.159 0.000 2.395 264 D HA 0.031 4.672 4.640 0.002 0.000 0.226 264 D C -0.309 175.626 176.300 -0.609 0.000 1.146 264 D CA 0.166 53.918 54.000 -0.414 0.000 0.830 264 D CB 0.320 40.805 40.800 -0.525 0.000 0.958 264 D HN 0.379 nan 8.370 nan 0.000 0.501 265 Y N -0.518 119.768 120.300 -0.024 0.000 2.672 265 Y HA 0.147 4.698 4.550 0.003 0.000 0.252 265 Y C 0.359 176.381 175.900 0.203 0.000 1.132 265 Y CA -0.213 57.903 58.100 0.026 0.000 1.228 265 Y CB 1.304 39.599 38.460 -0.275 0.000 1.310 265 Y HN -0.242 nan 8.280 nan 0.000 0.549 266 V N 2.811 122.862 119.914 0.228 0.000 2.294 266 V HA 0.170 4.290 4.120 0.002 0.000 0.272 266 V C -0.334 175.773 176.094 0.021 0.000 1.027 266 V CA -0.846 61.538 62.300 0.140 0.000 0.823 266 V CB 0.553 32.440 31.823 0.106 0.000 1.030 266 V HN 0.253 nan 8.190 nan 0.000 0.457 267 E N 4.970 125.151 120.200 -0.031 0.000 2.055 267 E HA 0.524 4.875 4.350 0.002 0.000 0.274 267 E C -1.058 175.438 176.600 -0.173 0.000 0.949 267 E CA -0.829 55.506 56.400 -0.109 0.000 0.775 267 E CB 1.323 30.945 29.700 -0.130 0.000 1.097 267 E HN 0.376 nan 8.360 nan 0.000 0.404 268 I N 3.739 124.225 120.570 -0.140 0.000 2.297 268 I HA 0.128 4.298 4.170 0.002 0.000 0.291 268 I C 0.041 176.033 176.117 -0.208 0.000 1.033 268 I CA -1.019 60.189 61.300 -0.153 0.000 1.253 268 I CB 0.905 38.859 38.000 -0.077 0.000 1.396 268 I HN 0.440 nan 8.210 nan 0.000 0.476 269 K N 6.196 126.379 120.400 -0.363 0.000 2.268 269 K HA 0.277 4.598 4.320 0.002 0.000 0.276 269 K C -0.032 176.428 176.600 -0.233 0.000 1.080 269 K CA -0.622 55.437 56.287 -0.380 0.000 0.910 269 K CB 1.064 33.140 32.500 -0.708 0.000 1.163 269 K HN 0.352 nan 8.250 nan 0.000 0.465 270 K N 2.963 123.302 120.400 -0.103 0.000 2.248 270 K HA 0.223 4.544 4.320 0.002 0.000 0.281 270 K C -1.063 175.555 176.600 0.031 0.000 1.054 270 K CA -0.469 55.801 56.287 -0.028 0.000 0.903 270 K CB 1.044 33.544 32.500 -0.001 0.000 1.077 270 K HN 0.236 nan 8.250 nan 0.000 0.474 271 V N 5.175 125.132 119.914 0.071 0.000 2.409 271 V HA 0.137 4.258 4.120 0.002 0.000 0.291 271 V C -0.865 175.440 176.094 0.351 0.000 1.020 271 V CA -0.849 61.563 62.300 0.186 0.000 0.848 271 V CB 1.121 32.947 31.823 0.004 0.000 0.990 271 V HN 0.887 nan 8.190 nan 0.000 0.430 272 H N 4.786 124.021 119.070 0.276 0.000 2.886 272 H HA 0.477 5.034 4.556 0.002 0.000 0.329 272 H C 1.139 176.601 175.328 0.222 0.000 1.044 272 H CA 1.422 57.591 56.048 0.201 0.000 1.456 272 H CB 1.003 30.839 29.762 0.124 0.000 1.464 272 H HN 0.989 nan 8.280 nan 0.000 0.573 273 G N 3.446 111.938 108.800 -0.513 0.000 2.217 273 G HA2 -0.273 3.688 3.960 0.002 0.000 0.246 273 G HA3 -0.273 3.688 3.960 0.002 0.000 0.246 273 G C 0.026 174.741 174.900 -0.309 0.000 0.990 273 G CA 0.101 44.892 45.100 -0.516 0.000 0.627 273 G HN 0.526 nan 8.290 nan 0.000 0.522 274 F N 1.623 121.533 119.950 -0.065 0.000 2.375 274 F HA 0.583 5.111 4.527 0.002 0.000 0.333 274 F C 0.996 176.730 175.800 -0.109 0.000 1.104 274 F CA -0.467 57.536 58.000 0.005 0.000 1.149 274 F CB 0.843 39.942 39.000 0.166 0.000 1.190 274 F HN -0.059 nan 8.300 nan 0.000 0.533 275 D N -0.349 120.147 120.400 0.161 0.000 2.440 275 D HA 0.040 4.681 4.640 0.002 0.000 0.269 275 D C 0.715 177.067 176.300 0.086 0.000 1.249 275 D CA 0.076 54.148 54.000 0.120 0.000 1.055 275 D CB 0.368 41.321 40.800 0.254 0.000 1.104 275 D HN 0.564 nan 8.370 nan 0.000 0.561 276 H N -1.320 117.828 119.070 0.131 0.000 2.553 276 H HA 0.192 4.749 4.556 0.001 0.000 0.265 276 H C 0.273 175.876 175.328 0.457 0.000 0.964 276 H CA 0.201 56.438 56.048 0.315 0.000 1.156 276 H CB 0.121 30.126 29.762 0.404 0.000 1.411 276 H HN 0.159 nan 8.280 nan 0.000 0.558 277 S N -1.499 114.418 115.700 0.362 0.000 2.655 277 S HA -0.004 4.467 4.470 0.002 0.000 0.265 277 S C 0.848 175.454 174.600 0.010 0.000 1.240 277 S CA -0.653 57.686 58.200 0.230 0.000 0.986 277 S CB 0.353 63.730 63.200 0.294 0.000 0.985 277 S HN 0.276 nan 8.310 nan 0.000 0.562 278 Y N -0.148 120.091 120.300 -0.101 0.000 2.574 278 Y HA -0.009 4.542 4.550 0.001 0.000 0.294 278 Y C 1.738 177.510 175.900 -0.213 0.000 1.142 278 Y CA 1.003 58.948 58.100 -0.259 0.000 1.314 278 Y CB -0.736 37.533 38.460 -0.319 0.000 0.991 278 Y HN 0.732 nan 8.280 nan 0.000 0.555 279 Y N -1.932 118.426 120.300 0.097 0.000 2.181 279 Y HA -0.321 4.230 4.550 0.002 0.000 0.288 279 Y C 2.383 178.390 175.900 0.179 0.000 1.146 279 Y CA 1.393 59.552 58.100 0.100 0.000 1.164 279 Y CB -0.590 37.944 38.460 0.123 0.000 0.982 279 Y HN 0.211 nan 8.280 nan 0.000 0.515 280 F N 0.086 120.212 119.950 0.294 0.000 2.075 280 F HA -0.228 4.300 4.527 0.001 0.000 0.297 280 F C 2.062 177.876 175.800 0.024 0.000 1.113 280 F CA 1.466 59.643 58.000 0.296 0.000 1.218 280 F CB -0.709 38.493 39.000 0.336 0.000 0.984 280 F HN -0.228 nan 8.300 nan 0.000 0.472 281 V N 1.115 120.622 119.914 -0.678 0.000 2.255 281 V HA -0.344 3.777 4.120 0.002 0.000 0.247 281 V C 2.741 178.363 176.094 -0.787 0.000 1.051 281 V CA 2.204 63.841 62.300 -1.104 0.000 1.018 281 V CB -1.448 29.581 31.823 -1.322 0.000 0.641 281 V HN 0.639 nan 8.190 nan 0.000 0.445 282 S N -0.227 115.194 115.700 -0.465 0.000 2.419 282 S HA -0.235 4.236 4.470 0.002 0.000 0.235 282 S C 1.828 176.210 174.600 -0.364 0.000 1.019 282 S CA 1.955 59.945 58.200 -0.349 0.000 0.982 282 S CB -0.873 62.225 63.200 -0.170 0.000 0.789 282 S HN 0.616 nan 8.310 nan 0.000 0.490 283 T N 0.924 115.229 114.554 -0.414 0.000 2.904 283 T HA 0.155 4.506 4.350 0.002 0.000 0.267 283 T C 0.857 174.966 174.700 -0.985 0.000 1.059 283 T CA 1.100 62.806 62.100 -0.656 0.000 1.137 283 T CB -0.384 68.028 68.868 -0.761 0.000 0.879 283 T HN 0.578 nan 8.240 nan 0.000 0.467 284 F N -0.094 119.598 119.950 -0.430 0.000 2.678 284 F HA 0.292 4.820 4.527 0.002 0.000 0.305 284 F C 2.007 177.718 175.800 -0.149 0.000 1.090 284 F CA -0.377 57.403 58.000 -0.368 0.000 1.272 284 F CB -0.209 38.364 39.000 -0.710 0.000 1.060 284 F HN -0.110 nan 8.300 nan 0.000 0.576 285 V N 1.839 121.593 119.914 -0.267 0.000 2.282 285 V HA -0.259 3.862 4.120 0.002 0.000 0.249 285 V C -0.292 175.682 176.094 -0.200 0.000 1.057 285 V CA 2.280 64.278 62.300 -0.504 0.000 1.032 285 V CB -1.416 29.787 31.823 -1.033 0.000 0.645 285 V HN 0.174 nan 8.190 nan 0.000 0.447 286 P HA -0.205 nan 4.420 nan 0.000 0.215 286 P C 1.686 179.112 177.300 0.209 0.000 1.157 286 P CA 1.789 64.942 63.100 0.089 0.000 0.874 286 P CB 0.029 31.753 31.700 0.040 0.000 0.790 287 E N -1.160 119.159 120.200 0.197 0.000 2.051 287 E HA -0.246 4.105 4.350 0.002 0.000 0.192 287 E C 2.036 178.781 176.600 0.242 0.000 0.991 287 E CA 1.091 57.630 56.400 0.233 0.000 0.799 287 E CB -0.410 29.451 29.700 0.267 0.000 0.748 287 E HN 0.380 nan 8.360 nan 0.000 0.449 288 H N -0.460 118.708 119.070 0.163 0.000 2.352 288 H HA -0.133 4.424 4.556 0.001 0.000 0.299 288 H C 2.106 177.679 175.328 0.409 0.000 1.097 288 H CA 1.089 57.275 56.048 0.230 0.000 1.311 288 H CB -0.046 29.949 29.762 0.388 0.000 1.377 288 H HN 0.326 nan 8.280 nan 0.000 0.504 289 A N 1.204 124.373 122.820 0.582 0.000 1.883 289 A HA -0.238 4.083 4.320 0.002 0.000 0.217 289 A C 2.308 179.982 177.584 0.151 0.000 1.186 289 A CA 1.937 54.350 52.037 0.627 0.000 0.624 289 A CB -0.551 18.937 19.000 0.814 0.000 0.822 289 A HN 0.529 nan 8.150 nan 0.000 0.444 290 E N -1.448 118.767 120.200 0.025 0.000 2.072 290 E HA -0.196 4.155 4.350 0.002 0.000 0.191 290 E C 1.792 178.314 176.600 -0.129 0.000 0.985 290 E CA 1.200 57.433 56.400 -0.279 0.000 0.801 290 E CB -0.271 29.469 29.700 0.068 0.000 0.750 290 E HN 0.586 nan 8.360 nan 0.000 0.452 291 F N 1.702 121.558 119.950 -0.155 0.000 2.065 291 F HA -0.298 4.230 4.527 0.001 0.000 0.298 291 F C 2.327 177.987 175.800 -0.233 0.000 1.112 291 F CA 2.185 60.054 58.000 -0.218 0.000 1.212 291 F CB -0.354 38.441 39.000 -0.341 0.000 0.975 291 F HN 0.151 nan 8.300 nan 0.000 0.476 292 H N 0.015 119.087 119.070 0.004 0.000 2.357 292 H HA -0.032 4.525 4.556 0.002 0.000 0.301 292 H C 2.436 177.630 175.328 -0.224 0.000 1.082 292 H CA 1.269 57.226 56.048 -0.151 0.000 1.342 292 H CB -1.105 28.603 29.762 -0.090 0.000 1.389 292 H HN 0.419 nan 8.280 nan 0.000 0.511 293 A N 1.629 124.378 122.820 -0.119 0.000 1.903 293 A HA -0.242 4.079 4.320 0.002 0.000 0.219 293 A C 2.546 180.054 177.584 -0.127 0.000 1.191 293 A CA 1.739 53.688 52.037 -0.147 0.000 0.638 293 A CB -0.510 18.201 19.000 -0.483 0.000 0.823 293 A HN 0.291 nan 8.150 nan 0.000 0.451 294 R N -0.691 119.700 120.500 -0.183 0.000 2.066 294 R HA -0.112 4.229 4.340 0.002 0.000 0.232 294 R C 2.027 178.234 176.300 -0.156 0.000 1.131 294 R CA 1.679 57.693 56.100 -0.143 0.000 0.955 294 R CB -0.522 29.687 30.300 -0.151 0.000 0.851 294 R HN 0.738 nan 8.270 nan 0.000 0.432 295 N N 0.406 118.953 118.700 -0.256 0.000 2.205 295 N HA -0.137 4.604 4.740 0.002 0.000 0.186 295 N C 1.397 176.851 175.510 -0.093 0.000 1.015 295 N CA 0.715 53.641 53.050 -0.207 0.000 0.862 295 N CB -0.012 38.288 38.487 -0.312 0.000 0.986 295 N HN 0.150 nan 8.380 nan 0.000 0.429 296 L N -0.276 120.905 121.223 -0.070 0.000 2.591 296 L HA 0.178 4.519 4.340 0.002 0.000 0.228 296 L C 1.107 177.971 176.870 -0.011 0.000 1.133 296 L CA -0.108 54.715 54.840 -0.027 0.000 0.880 296 L CB -0.189 41.860 42.059 -0.017 0.000 1.033 296 L HN 0.194 nan 8.230 nan 0.000 0.450 297 G N 0.344 109.132 108.800 -0.020 0.000 2.198 297 G HA2 -0.288 3.673 3.960 0.002 0.000 0.260 297 G HA3 -0.288 3.673 3.960 0.002 0.000 0.260 297 G C 0.742 175.659 174.900 0.028 0.000 1.025 297 G CA 0.398 45.498 45.100 -0.002 0.000 0.769 297 G HN 0.363 nan 8.290 nan 0.000 0.507 298 L N -0.744 120.505 121.223 0.044 0.000 2.249 298 L HA 0.368 4.709 4.340 0.002 0.000 0.207 298 L C 1.877 178.816 176.870 0.115 0.000 1.090 298 L CA 1.279 56.177 54.840 0.096 0.000 0.802 298 L CB -0.194 41.955 42.059 0.150 0.000 0.947 298 L HN 0.647 nan 8.230 nan 0.000 0.453 299 I N 0.000 120.621 120.570 0.085 0.000 2.984 299 I HA 0.000 4.171 4.170 0.002 0.000 0.288 299 I CA 0.000 61.352 61.300 0.087 0.000 1.566 299 I CB 0.000 38.081 38.000 0.134 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494