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 2yu9_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.608 176.600 0.013 0.000 1.382 3 E CA 0.000 56.407 56.400 0.011 0.000 0.976 3 E CB 0.000 29.705 29.700 0.009 0.000 0.812 4 E N 1.785 121.992 120.200 0.013 0.000 3.242 4 E HA -0.309 4.041 4.350 0.001 0.000 0.415 4 E C 0.342 176.953 176.600 0.017 0.000 1.511 4 E CA 2.118 58.526 56.400 0.013 0.000 1.206 4 E CB -1.465 28.242 29.700 0.012 0.000 1.484 4 E HN 0.660 nan 8.360 nan 0.000 0.468 5 G N 0.458 109.270 108.800 0.019 0.000 3.134 5 G HA2 0.547 4.507 3.960 0.001 0.000 0.158 5 G HA3 0.547 4.507 3.960 0.001 0.000 0.158 5 G C -2.505 172.414 174.900 0.031 0.000 1.334 5 G CA -0.086 45.029 45.100 0.025 0.000 1.001 5 G HN 0.353 nan 8.290 nan 0.000 0.600 6 P HA 0.006 nan 4.420 nan 0.000 0.262 6 P C -0.624 176.707 177.300 0.052 0.000 1.151 6 P CA 0.880 64.012 63.100 0.052 0.000 0.757 6 P CB 0.296 32.028 31.700 0.052 0.000 0.754 7 Q N 1.501 121.338 119.800 0.062 0.000 2.306 7 Q HA 0.581 4.921 4.340 0.001 0.000 0.265 7 Q C -0.560 175.490 176.000 0.083 0.000 1.022 7 Q CA -0.850 54.987 55.803 0.058 0.000 0.853 7 Q CB 2.247 31.013 28.738 0.047 0.000 1.327 7 Q HN 0.141 nan 8.270 nan 0.000 0.449 8 V N 0.910 120.871 119.914 0.079 0.000 2.769 8 V HA 0.567 4.687 4.120 0.001 0.000 0.312 8 V C -0.366 175.790 176.094 0.103 0.000 1.061 8 V CA -0.873 61.498 62.300 0.119 0.000 0.931 8 V CB 2.255 34.117 31.823 0.066 0.000 1.010 8 V HN 0.661 nan 8.190 nan 0.000 0.433 9 K N 3.593 124.079 120.400 0.144 0.000 2.803 9 K HA 0.410 4.730 4.320 0.001 0.000 0.229 9 K C -0.808 175.892 176.600 0.168 0.000 1.084 9 K CA -0.574 55.786 56.287 0.122 0.000 1.063 9 K CB 0.734 33.295 32.500 0.101 0.000 1.254 9 K HN 0.594 nan 8.250 nan 0.000 0.551 10 I N 3.080 123.741 120.570 0.152 0.000 2.880 10 I HA -0.102 4.069 4.170 0.001 0.000 0.296 10 I C 1.359 177.574 176.117 0.163 0.000 1.220 10 I CA 0.756 62.160 61.300 0.173 0.000 1.435 10 I CB 0.208 38.267 38.000 0.097 0.000 1.339 10 I HN 0.712 nan 8.210 nan 0.000 0.583 11 R N 2.915 123.525 120.500 0.182 0.000 2.076 11 R HA 0.237 4.577 4.340 0.001 0.000 0.203 11 R C 0.039 176.415 176.300 0.127 0.000 1.229 11 R CA 0.064 56.262 56.100 0.164 0.000 1.094 11 R CB 0.405 30.823 30.300 0.197 0.000 0.991 11 R HN 0.647 nan 8.270 nan 0.000 0.471 12 E N -0.338 119.940 120.200 0.129 0.000 2.238 12 E HA 0.528 4.878 4.350 0.001 0.000 0.267 12 E C -1.494 175.166 176.600 0.101 0.000 0.887 12 E CA -0.537 55.923 56.400 0.101 0.000 0.769 12 E CB 2.256 32.010 29.700 0.091 0.000 1.187 12 E HN 0.247 nan 8.360 nan 0.000 0.416 13 A N 2.116 124.979 122.820 0.073 0.000 3.266 13 A HA 0.321 4.641 4.320 0.001 0.000 0.310 13 A C -0.305 177.305 177.584 0.043 0.000 1.066 13 A CA -0.694 51.378 52.037 0.058 0.000 0.839 13 A CB 0.142 19.167 19.000 0.041 0.000 1.192 13 A HN 0.496 nan 8.150 nan 0.000 0.496 14 S N 0.139 115.867 115.700 0.047 0.000 2.634 14 S HA 0.309 4.779 4.470 0.001 0.000 0.261 14 S C 0.904 175.521 174.600 0.030 0.000 1.271 14 S CA -0.425 57.797 58.200 0.036 0.000 0.985 14 S CB 0.779 64.001 63.200 0.037 0.000 0.968 14 S HN 0.443 nan 8.310 nan 0.000 0.568 15 K N 0.235 120.649 120.400 0.023 0.000 2.360 15 K HA 0.004 4.324 4.320 0.001 0.000 0.201 15 K C 0.267 176.880 176.600 0.023 0.000 1.046 15 K CA 1.216 57.514 56.287 0.018 0.000 0.945 15 K CB -0.074 32.434 32.500 0.013 0.000 0.750 15 K HN 0.485 nan 8.250 nan 0.000 0.464 16 D N -1.370 119.048 120.400 0.029 0.000 2.498 16 D HA 0.115 4.756 4.640 0.001 0.000 0.223 16 D C -0.531 175.797 176.300 0.046 0.000 1.125 16 D CA 0.106 54.126 54.000 0.033 0.000 0.835 16 D CB 0.492 41.309 40.800 0.028 0.000 1.086 16 D HN 0.036 nan 8.370 nan 0.000 0.510 17 N N 0.274 119.006 118.700 0.054 0.000 2.371 17 N HA 0.343 5.084 4.740 0.001 0.000 0.291 17 N C -1.462 174.105 175.510 0.095 0.000 1.053 17 N CA -0.346 52.750 53.050 0.076 0.000 0.870 17 N CB 3.357 41.887 38.487 0.072 0.000 1.503 17 N HN -0.290 nan 8.380 nan 0.000 0.485 18 V N 1.904 121.900 119.914 0.137 0.000 2.334 18 V HA 0.218 4.338 4.120 0.001 0.000 0.281 18 V C -0.407 175.891 176.094 0.339 0.000 1.016 18 V CA -0.585 61.827 62.300 0.187 0.000 0.832 18 V CB 1.440 33.331 31.823 0.114 0.000 0.999 18 V HN 0.588 nan 8.190 nan 0.000 0.439 19 D N 5.139 125.711 120.400 0.287 0.000 2.193 19 D HA 0.647 5.288 4.640 0.001 0.000 0.244 19 D C -0.746 175.782 176.300 0.380 0.000 1.064 19 D CA -0.051 54.106 54.000 0.262 0.000 0.845 19 D CB 1.485 42.370 40.800 0.141 0.000 1.148 19 D HN 0.379 nan 8.370 nan 0.000 0.464 20 F N 0.985 120.966 119.950 0.051 0.000 2.741 20 F HA 0.573 5.101 4.527 0.001 0.000 0.313 20 F C -1.080 174.711 175.800 -0.015 0.000 1.153 20 F CA -1.176 56.844 58.000 0.033 0.000 0.931 20 F CB 0.817 39.835 39.000 0.031 0.000 1.335 20 F HN 0.060 nan 8.300 nan 0.000 0.460 21 I N 1.572 122.152 120.570 0.018 0.000 2.947 21 I HA 0.658 4.828 4.170 0.001 0.000 0.314 21 I C -1.368 174.739 176.117 -0.016 0.000 1.028 21 I CA -1.280 59.881 61.300 -0.232 0.000 1.077 21 I CB 2.006 39.852 38.000 -0.255 0.000 1.274 21 I HN 0.621 nan 8.210 nan 0.000 0.485 22 L N 2.072 123.241 121.223 -0.090 0.000 2.441 22 L HA 0.486 4.826 4.340 0.001 0.000 0.270 22 L C -0.936 175.973 176.870 0.064 0.000 0.973 22 L CA 0.275 55.172 54.840 0.096 0.000 0.842 22 L CB 1.713 43.884 42.059 0.187 0.000 1.239 22 L HN 0.593 nan 8.230 nan 0.000 0.406 23 S N 3.084 118.825 115.700 0.069 0.000 2.537 23 S HA 0.449 4.919 4.470 0.001 0.000 0.301 23 S C 0.062 174.707 174.600 0.076 0.000 1.092 23 S CA -0.528 57.697 58.200 0.042 0.000 1.048 23 S CB 1.459 64.671 63.200 0.021 0.000 1.053 23 S HN 0.751 nan 8.310 nan 0.000 0.501 24 N N 0.544 119.284 118.700 0.067 0.000 2.738 24 N HA -0.156 4.584 4.740 0.001 0.000 0.249 24 N C -1.033 174.539 175.510 0.102 0.000 1.047 24 N CA 0.458 53.551 53.050 0.071 0.000 0.707 24 N CB -1.328 37.187 38.487 0.047 0.000 0.937 24 N HN 0.358 nan 8.380 nan 0.000 0.545 25 V N -0.503 119.515 119.914 0.174 0.000 3.001 25 V HA 0.452 4.572 4.120 0.001 0.000 0.314 25 V C 0.499 176.722 176.094 0.215 0.000 1.099 25 V CA -1.128 61.272 62.300 0.167 0.000 0.989 25 V CB 1.937 33.852 31.823 0.153 0.000 1.040 25 V HN 0.141 nan 8.190 nan 0.000 0.434 26 D N 0.593 121.055 120.400 0.103 0.000 2.362 26 D HA 0.172 4.813 4.640 0.001 0.000 0.242 26 D C 0.892 177.177 176.300 -0.025 0.000 1.132 26 D CA -0.014 54.033 54.000 0.078 0.000 0.907 26 D CB 2.125 42.940 40.800 0.025 0.000 1.195 26 D HN 0.494 nan 8.370 nan 0.000 0.429 27 L N 2.993 124.224 121.223 0.013 0.000 1.994 27 L HA -0.214 4.126 4.340 0.001 0.000 0.208 27 L C 2.334 179.082 176.870 -0.204 0.000 1.071 27 L CA 2.010 56.729 54.840 -0.201 0.000 0.745 27 L CB -0.371 41.665 42.059 -0.038 0.000 0.892 27 L HN 0.568 nan 8.230 nan 0.000 0.431 28 A N -0.677 122.086 122.820 -0.095 0.000 2.023 28 A HA -0.367 3.953 4.320 0.001 0.000 0.223 28 A C 2.313 179.840 177.584 -0.095 0.000 1.180 28 A CA 2.834 54.824 52.037 -0.078 0.000 0.659 28 A CB -0.747 18.230 19.000 -0.039 0.000 0.817 28 A HN 0.669 nan 8.150 nan 0.000 0.466 29 M N -2.078 117.457 119.600 -0.108 0.000 2.545 29 M HA 0.223 4.703 4.480 0.001 0.000 0.264 29 M C 2.172 178.398 176.300 -0.123 0.000 1.155 29 M CA 0.924 56.170 55.300 -0.090 0.000 1.162 29 M CB 0.049 32.618 32.600 -0.052 0.000 1.330 29 M HN 0.416 nan 8.290 nan 0.000 0.479 30 A N 0.956 123.640 122.820 -0.225 0.000 1.841 30 A HA -0.217 4.104 4.320 0.001 0.000 0.214 30 A C 1.713 179.186 177.584 -0.185 0.000 1.195 30 A CA 2.258 54.158 52.037 -0.229 0.000 0.611 30 A CB -1.247 17.404 19.000 -0.582 0.000 0.835 30 A HN 0.647 nan 8.150 nan 0.000 0.443 31 N N 0.149 118.692 118.700 -0.262 0.000 2.036 31 N HA -0.157 4.583 4.740 0.001 0.000 0.195 31 N C 1.629 177.008 175.510 -0.219 0.000 1.037 31 N CA 2.160 55.006 53.050 -0.340 0.000 0.855 31 N CB -0.351 37.973 38.487 -0.272 0.000 1.033 31 N HN 0.282 nan 8.380 nan 0.000 0.423 32 S N -0.656 114.956 115.700 -0.147 0.000 2.528 32 S HA -0.056 4.415 4.470 0.001 0.000 0.244 32 S C 1.425 175.979 174.600 -0.077 0.000 0.982 32 S CA 0.531 58.672 58.200 -0.099 0.000 0.953 32 S CB -0.254 62.903 63.200 -0.073 0.000 0.754 32 S HN 0.397 nan 8.310 nan 0.000 0.529 33 L N 0.982 122.157 121.223 -0.080 0.000 2.425 33 L HA 0.309 4.649 4.340 0.001 0.000 0.215 33 L C 2.157 179.005 176.870 -0.037 0.000 1.065 33 L CA 0.748 55.566 54.840 -0.037 0.000 0.842 33 L CB -0.279 41.779 42.059 -0.002 0.000 1.033 33 L HN 0.052 nan 8.230 nan 0.000 0.474 34 R N -0.131 120.311 120.500 -0.097 0.000 2.081 34 R HA -0.154 4.187 4.340 0.001 0.000 0.235 34 R C 2.167 178.406 176.300 -0.101 0.000 1.131 34 R CA 1.620 57.646 56.100 -0.124 0.000 0.960 34 R CB -0.101 29.995 30.300 -0.340 0.000 0.856 34 R HN 0.351 nan 8.270 nan 0.000 0.436 35 R N 0.131 120.563 120.500 -0.113 0.000 2.056 35 R HA -0.058 4.282 4.340 0.001 0.000 0.227 35 R C 2.378 178.652 176.300 -0.043 0.000 1.149 35 R CA 1.267 57.319 56.100 -0.080 0.000 0.937 35 R CB -1.024 29.224 30.300 -0.087 0.000 0.835 35 R HN 0.129 nan 8.270 nan 0.000 0.430 36 V N 1.421 121.313 119.914 -0.037 0.000 2.613 36 V HA -0.315 3.805 4.120 0.001 0.000 0.259 36 V C 2.004 178.097 176.094 -0.003 0.000 1.099 36 V CA 1.802 64.091 62.300 -0.017 0.000 1.115 36 V CB -0.289 31.525 31.823 -0.016 0.000 0.686 36 V HN 0.306 nan 8.190 nan 0.000 0.481 37 M N -0.691 118.907 119.600 -0.002 0.000 2.077 37 M HA -0.062 4.419 4.480 0.001 0.000 0.261 37 M C 1.829 178.141 176.300 0.019 0.000 1.070 37 M CA 2.204 57.513 55.300 0.015 0.000 1.125 37 M CB -0.338 32.276 32.600 0.022 0.000 1.339 37 M HN 0.323 nan 8.290 nan 0.000 0.409 38 I N -0.269 120.305 120.570 0.006 0.000 2.072 38 I HA -0.258 3.912 4.170 0.001 0.000 0.235 38 I C 2.469 178.601 176.117 0.024 0.000 1.058 38 I CA 1.693 63.000 61.300 0.012 0.000 1.320 38 I CB -1.866 36.130 38.000 -0.006 0.000 1.047 38 I HN 0.310 nan 8.210 nan 0.000 0.397 39 A N 0.538 123.366 122.820 0.014 0.000 1.829 39 A HA -0.208 4.112 4.320 0.001 0.000 0.216 39 A C 1.966 179.573 177.584 0.037 0.000 1.207 39 A CA 1.806 53.857 52.037 0.023 0.000 0.622 39 A CB -0.825 18.179 19.000 0.005 0.000 0.846 39 A HN 0.504 nan 8.150 nan 0.000 0.447 40 E N -0.585 119.630 120.200 0.024 0.000 2.496 40 E HA 0.284 4.635 4.350 0.001 0.000 0.200 40 E C -0.825 175.792 176.600 0.028 0.000 1.016 40 E CA -0.259 56.151 56.400 0.017 0.000 0.962 40 E CB 0.210 29.911 29.700 0.002 0.000 1.071 40 E HN 0.633 nan 8.360 nan 0.000 0.457 41 I N 0.946 121.543 120.570 0.044 0.000 2.328 41 I HA 0.369 4.539 4.170 0.001 0.000 0.287 41 I C -2.267 173.888 176.117 0.063 0.000 1.012 41 I CA -2.809 58.520 61.300 0.047 0.000 1.195 41 I CB 0.652 38.679 38.000 0.044 0.000 1.350 41 I HN -0.261 nan 8.210 nan 0.000 0.464 42 P HA 0.013 nan 4.420 nan 0.000 0.266 42 P C -0.240 177.101 177.300 0.068 0.000 1.180 42 P CA 0.594 63.720 63.100 0.044 0.000 0.765 42 P CB 0.582 32.276 31.700 -0.010 0.000 0.806 43 T N 0.518 115.136 114.554 0.107 0.000 2.661 43 T HA 0.529 4.879 4.350 0.001 0.000 0.305 43 T C -1.303 173.562 174.700 0.276 0.000 1.441 43 T CA -0.498 61.722 62.100 0.199 0.000 0.999 43 T CB 0.829 69.885 68.868 0.312 0.000 1.650 43 T HN 0.322 nan 8.240 nan 0.000 0.489 44 L N 0.902 122.293 121.223 0.279 0.000 2.436 44 L HA 0.910 5.251 4.340 0.001 0.000 0.268 44 L C -1.266 175.711 176.870 0.179 0.000 0.974 44 L CA -0.155 54.853 54.840 0.280 0.000 0.826 44 L CB 1.309 43.441 42.059 0.121 0.000 1.291 44 L HN 1.109 nan 8.230 nan 0.000 0.406 45 A N 4.447 127.364 122.820 0.162 0.000 2.609 45 A HA 0.725 5.046 4.320 0.001 0.000 0.291 45 A C -1.255 176.249 177.584 -0.133 0.000 1.096 45 A CA -0.714 51.229 52.037 -0.155 0.000 0.684 45 A CB 1.084 19.767 19.000 -0.528 0.000 1.282 45 A HN 0.502 nan 8.150 nan 0.000 0.412 46 I N 1.558 122.026 120.570 -0.171 0.000 2.618 46 I HA 0.110 4.280 4.170 0.001 0.000 0.284 46 I C 0.532 176.558 176.117 -0.151 0.000 1.146 46 I CA 0.799 62.027 61.300 -0.121 0.000 1.425 46 I CB 0.425 38.356 38.000 -0.114 0.000 1.383 46 I HN 0.889 nan 8.210 nan 0.000 0.562 47 D N 3.145 123.518 120.400 -0.046 0.000 2.753 47 D HA -0.028 4.613 4.640 0.001 0.000 0.291 47 D C 0.562 176.867 176.300 0.008 0.000 1.075 47 D CA 0.518 54.521 54.000 0.004 0.000 0.946 47 D CB 0.673 41.574 40.800 0.168 0.000 1.376 47 D HN 0.441 nan 8.370 nan 0.000 0.482 48 S N 1.058 116.764 115.700 0.010 0.000 2.488 48 S HA 0.499 4.969 4.470 0.001 0.000 0.310 48 S C -0.845 173.755 174.600 0.000 0.000 1.093 48 S CA -0.580 57.632 58.200 0.019 0.000 1.129 48 S CB 0.275 63.505 63.200 0.049 0.000 0.989 48 S HN -0.042 nan 8.310 nan 0.000 0.479 49 V N 5.597 125.511 119.914 0.001 0.000 2.383 49 V HA 0.399 4.519 4.120 0.001 0.000 0.275 49 V C -0.041 176.061 176.094 0.013 0.000 1.036 49 V CA -0.446 61.854 62.300 -0.001 0.000 0.889 49 V CB 1.236 33.057 31.823 -0.004 0.000 0.985 49 V HN 0.840 nan 8.190 nan 0.000 0.459 50 E N 3.759 123.968 120.200 0.015 0.000 2.256 50 E HA 0.341 4.692 4.350 0.001 0.000 0.243 50 E C -0.853 175.758 176.600 0.017 0.000 0.925 50 E CA -0.478 55.935 56.400 0.022 0.000 0.748 50 E CB 1.632 31.351 29.700 0.031 0.000 1.206 50 E HN 0.547 nan 8.360 nan 0.000 0.428 51 V N 2.595 122.519 119.914 0.017 0.000 2.479 51 V HA -0.011 4.109 4.120 0.001 0.000 0.281 51 V C 1.278 177.381 176.094 0.014 0.000 1.031 51 V CA 0.257 62.566 62.300 0.016 0.000 1.038 51 V CB 1.024 32.859 31.823 0.020 0.000 0.981 51 V HN 0.735 nan 8.190 nan 0.000 0.478 52 E N 3.225 123.432 120.200 0.011 0.000 2.132 52 E HA 0.076 4.427 4.350 0.001 0.000 0.193 52 E C 0.234 176.838 176.600 0.006 0.000 0.951 52 E CA 0.687 57.091 56.400 0.007 0.000 0.843 52 E CB 0.620 30.321 29.700 0.002 0.000 0.807 52 E HN 0.792 nan 8.360 nan 0.000 0.467 53 T N 0.411 114.970 114.554 0.008 0.000 2.971 53 T HA 0.385 4.736 4.350 0.001 0.000 0.304 53 T C -1.446 173.269 174.700 0.024 0.000 1.038 53 T CA -0.875 61.233 62.100 0.013 0.000 1.007 53 T CB 1.449 70.320 68.868 0.005 0.000 1.055 53 T HN 0.096 nan 8.240 nan 0.000 0.451 54 N N 1.253 119.970 118.700 0.029 0.000 2.594 54 N HA 0.258 4.998 4.740 0.001 0.000 0.280 54 N C -0.102 175.430 175.510 0.037 0.000 1.156 54 N CA -0.596 52.474 53.050 0.034 0.000 0.831 54 N CB 1.246 39.752 38.487 0.032 0.000 1.379 54 N HN 0.612 nan 8.380 nan 0.000 0.536 55 T N -0.452 114.129 114.554 0.046 0.000 3.269 55 T HA 0.284 4.634 4.350 0.001 0.000 0.269 55 T C 0.144 174.866 174.700 0.037 0.000 0.993 55 T CA -0.252 61.874 62.100 0.044 0.000 0.909 55 T CB -0.509 68.393 68.868 0.057 0.000 1.115 55 T HN 0.295 nan 8.240 nan 0.000 0.543 56 T N 0.754 115.328 114.554 0.034 0.000 2.816 56 T HA 0.320 4.671 4.350 0.001 0.000 0.282 56 T C 1.632 176.350 174.700 0.030 0.000 0.993 56 T CA -0.698 61.418 62.100 0.026 0.000 0.994 56 T CB 1.470 70.353 68.868 0.025 0.000 1.025 56 T HN -0.002 nan 8.240 nan 0.000 0.529 57 V N 0.404 120.334 119.914 0.027 0.000 2.809 57 V HA 0.041 4.162 4.120 0.001 0.000 0.256 57 V C 0.819 176.950 176.094 0.061 0.000 1.080 57 V CA 1.270 63.591 62.300 0.034 0.000 1.102 57 V CB -0.663 31.176 31.823 0.026 0.000 0.705 57 V HN 0.508 nan 8.190 nan 0.000 0.475 58 L N 0.547 121.814 121.223 0.074 0.000 2.292 58 L HA 0.589 4.930 4.340 0.001 0.000 0.284 58 L C 0.355 177.298 176.870 0.123 0.000 1.065 58 L CA -0.319 54.602 54.840 0.135 0.000 0.806 58 L CB 1.098 43.230 42.059 0.121 0.000 1.175 58 L HN 0.071 nan 8.230 nan 0.000 0.431 59 A N 2.227 125.135 122.820 0.147 0.000 2.415 59 A HA 0.258 4.579 4.320 0.001 0.000 0.309 59 A C 0.569 178.220 177.584 0.111 0.000 1.356 59 A CA -0.408 51.684 52.037 0.092 0.000 0.998 59 A CB -0.150 18.874 19.000 0.040 0.000 1.145 59 A HN 0.961 nan 8.150 nan 0.000 0.545 60 D N 1.209 121.661 120.400 0.085 0.000 4.522 60 D HA -0.306 4.334 4.640 0.001 0.000 0.302 60 D C 1.521 177.880 176.300 0.098 0.000 0.484 60 D CA 2.550 56.593 54.000 0.072 0.000 1.355 60 D CB -0.516 40.312 40.800 0.046 0.000 0.790 60 D HN 0.883 nan 8.370 nan 0.000 0.336 61 E N 1.153 121.411 120.200 0.095 0.000 2.511 61 E HA -0.058 4.292 4.350 0.001 0.000 0.196 61 E C 2.160 178.890 176.600 0.217 0.000 1.066 61 E CA 0.295 56.760 56.400 0.107 0.000 0.871 61 E CB -0.458 29.273 29.700 0.051 0.000 0.863 61 E HN 0.609 nan 8.360 nan 0.000 0.520 62 F N 1.261 121.235 119.950 0.041 0.000 2.085 62 F HA -0.023 4.504 4.527 0.000 0.000 0.284 62 F C 2.353 178.212 175.800 0.098 0.000 1.127 62 F CA 0.391 58.440 58.000 0.082 0.000 1.164 62 F CB 0.004 39.035 39.000 0.053 0.000 1.035 62 F HN -0.147 nan 8.300 nan 0.000 0.481 63 I N 1.118 121.791 120.570 0.172 0.000 2.178 63 I HA -0.452 3.718 4.170 0.001 0.000 0.243 63 I C 2.124 178.255 176.117 0.024 0.000 1.019 63 I CA 1.757 63.066 61.300 0.014 0.000 1.294 63 I CB -0.879 37.141 38.000 0.032 0.000 0.996 63 I HN 0.227 nan 8.210 nan 0.000 0.415 64 A N -1.114 121.757 122.820 0.086 0.000 2.291 64 A HA -0.089 4.232 4.320 0.001 0.000 0.220 64 A C 1.666 179.305 177.584 0.091 0.000 1.262 64 A CA 1.029 53.099 52.037 0.055 0.000 0.867 64 A CB -0.913 18.117 19.000 0.050 0.000 0.888 64 A HN 0.747 nan 8.150 nan 0.000 0.487 65 H N -1.349 117.737 119.070 0.027 0.000 2.800 65 H HA 0.192 4.748 4.556 0.001 0.000 0.257 65 H C 1.941 177.254 175.328 -0.026 0.000 0.967 65 H CA 0.549 56.608 56.048 0.018 0.000 1.192 65 H CB 0.038 29.875 29.762 0.124 0.000 1.441 65 H HN 0.292 nan 8.280 nan 0.000 0.461 66 R N 1.239 121.512 120.500 -0.379 0.000 2.103 66 R HA -0.128 4.212 4.340 0.001 0.000 0.234 66 R C 2.163 178.295 176.300 -0.280 0.000 1.132 66 R CA 1.838 57.696 56.100 -0.404 0.000 0.925 66 R CB -0.934 29.191 30.300 -0.292 0.000 0.842 66 R HN 0.301 nan 8.270 nan 0.000 0.430 67 L N 0.582 121.696 121.223 -0.181 0.000 2.123 67 L HA -0.248 4.092 4.340 0.001 0.000 0.217 67 L C 2.588 179.357 176.870 -0.169 0.000 1.081 67 L CA 1.948 56.704 54.840 -0.140 0.000 0.772 67 L CB -1.500 40.502 42.059 -0.094 0.000 0.890 67 L HN 0.491 nan 8.230 nan 0.000 0.437 68 G N 0.231 108.905 108.800 -0.211 0.000 2.484 68 G HA2 -0.210 3.750 3.960 0.001 0.000 0.215 68 G HA3 -0.210 3.750 3.960 0.001 0.000 0.215 68 G C 1.617 176.361 174.900 -0.259 0.000 1.219 68 G CA 0.577 45.516 45.100 -0.268 0.000 0.791 68 G HN 0.226 nan 8.290 nan 0.000 0.550 69 L N 0.661 121.740 121.223 -0.240 0.000 2.064 69 L HA -0.093 4.248 4.340 0.001 0.000 0.216 69 L C 1.457 178.243 176.870 -0.140 0.000 1.077 69 L CA 0.408 55.142 54.840 -0.177 0.000 0.766 69 L CB -0.648 41.287 42.059 -0.208 0.000 0.890 69 L HN 0.186 nan 8.230 nan 0.000 0.435 70 I N 1.153 121.638 120.570 -0.142 0.000 2.906 70 I HA -0.087 4.083 4.170 0.001 0.000 0.302 70 I C -1.865 174.202 176.117 -0.084 0.000 1.220 70 I CA -0.942 60.299 61.300 -0.097 0.000 1.441 70 I CB 0.032 37.979 38.000 -0.089 0.000 1.336 70 I HN -0.038 nan 8.210 nan 0.000 0.565 71 P HA 0.509 nan 4.420 nan 0.000 0.284 71 P C -1.134 176.156 177.300 -0.017 0.000 1.258 71 P CA -0.477 62.604 63.100 -0.031 0.000 0.824 71 P CB 1.107 32.800 31.700 -0.012 0.000 1.038 72 L N 0.898 122.117 121.223 -0.006 0.000 2.431 72 L HA 0.386 4.727 4.340 0.001 0.000 0.266 72 L C -0.022 176.861 176.870 0.021 0.000 0.978 72 L CA -1.108 53.732 54.840 -0.000 0.000 0.822 72 L CB 2.251 44.300 42.059 -0.017 0.000 1.310 72 L HN 0.235 nan 8.230 nan 0.000 0.409 73 Q N 1.078 120.897 119.800 0.032 0.000 2.239 73 Q HA 0.075 4.416 4.340 0.001 0.000 0.286 73 Q C -0.092 175.930 176.000 0.036 0.000 1.102 73 Q CA 0.622 56.460 55.803 0.058 0.000 0.936 73 Q CB 0.726 29.547 28.738 0.137 0.000 1.127 73 Q HN 0.584 nan 8.270 nan 0.000 0.380 74 S N 5.617 121.344 115.700 0.044 0.000 2.561 74 S HA 0.115 4.586 4.470 0.001 0.000 0.245 74 S C 0.950 175.568 174.600 0.031 0.000 1.001 74 S CA -0.487 57.737 58.200 0.040 0.000 1.002 74 S CB 0.018 63.253 63.200 0.059 0.000 0.805 74 S HN 0.655 nan 8.310 nan 0.000 0.458 75 M N 2.229 121.850 119.600 0.035 0.000 2.286 75 M HA -0.106 4.374 4.480 0.001 0.000 0.262 75 M C 0.593 176.902 176.300 0.015 0.000 1.071 75 M CA 1.841 57.159 55.300 0.029 0.000 1.091 75 M CB -1.065 31.560 32.600 0.041 0.000 1.260 75 M HN 0.180 nan 8.290 nan 0.000 0.442 76 D N 0.150 120.557 120.400 0.012 0.000 2.325 76 D HA 0.075 4.715 4.640 0.001 0.000 0.234 76 D C 1.520 177.809 176.300 -0.019 0.000 1.122 76 D CA -0.037 53.962 54.000 -0.002 0.000 0.850 76 D CB -0.232 40.569 40.800 0.003 0.000 0.921 76 D HN 0.166 nan 8.370 nan 0.000 0.513 77 I N 1.269 121.827 120.570 -0.020 0.000 2.479 77 I HA -0.235 3.936 4.170 0.001 0.000 0.258 77 I C 1.668 177.736 176.117 -0.082 0.000 1.165 77 I CA 1.320 62.594 61.300 -0.043 0.000 1.422 77 I CB -0.230 37.756 38.000 -0.024 0.000 1.087 77 I HN 0.109 nan 8.210 nan 0.000 0.441 78 E N 0.409 120.571 120.200 -0.064 0.000 2.478 78 E HA -0.148 4.202 4.350 0.001 0.000 0.198 78 E C 0.968 177.521 176.600 -0.077 0.000 1.046 78 E CA 0.279 56.633 56.400 -0.077 0.000 0.870 78 E CB -0.138 29.534 29.700 -0.046 0.000 0.818 78 E HN 0.728 nan 8.360 nan 0.000 0.527 79 Q N 0.418 120.180 119.800 -0.064 0.000 2.647 79 Q HA 0.507 4.847 4.340 0.001 0.000 0.400 79 Q C -0.578 175.389 176.000 -0.057 0.000 0.959 79 Q CA -0.255 55.517 55.803 -0.052 0.000 1.079 79 Q CB 0.239 28.960 28.738 -0.028 0.000 1.351 79 Q HN -0.060 nan 8.270 nan 0.000 0.411 80 L N 0.344 121.512 121.223 -0.092 0.000 2.639 80 L HA 0.332 4.673 4.340 0.001 0.000 0.264 80 L C -1.046 175.735 176.870 -0.148 0.000 0.948 80 L CA -0.194 54.593 54.840 -0.089 0.000 0.912 80 L CB 2.049 44.061 42.059 -0.079 0.000 1.294 80 L HN 0.255 nan 8.230 nan 0.000 0.412 81 E N 3.346 123.490 120.200 -0.095 0.000 2.413 81 E HA 0.057 4.408 4.350 0.001 0.000 0.263 81 E C -1.013 175.523 176.600 -0.106 0.000 1.015 81 E CA 0.019 56.360 56.400 -0.099 0.000 0.916 81 E CB 0.483 30.178 29.700 -0.008 0.000 0.947 81 E HN 0.442 nan 8.360 nan 0.000 0.440 82 Y N 1.069 121.337 120.300 -0.052 0.000 2.610 82 Y HA -0.109 4.441 4.550 0.001 0.000 0.332 82 Y C 1.776 177.640 175.900 -0.060 0.000 1.201 82 Y CA 0.060 58.115 58.100 -0.076 0.000 1.465 82 Y CB 0.621 39.019 38.460 -0.103 0.000 1.283 82 Y HN 0.537 nan 8.280 nan 0.000 0.563 83 S N 2.152 117.926 115.700 0.125 0.000 2.419 83 S HA -0.212 4.259 4.470 0.001 0.000 0.233 83 S C 1.996 176.611 174.600 0.025 0.000 1.016 83 S CA 1.437 59.679 58.200 0.070 0.000 0.974 83 S CB -0.235 63.015 63.200 0.084 0.000 0.786 83 S HN 0.710 nan 8.310 nan 0.000 0.492 84 R N 1.062 121.567 120.500 0.008 0.000 2.200 84 R HA -0.041 4.300 4.340 0.001 0.000 0.234 84 R C 0.784 177.037 176.300 -0.080 0.000 1.127 84 R CA 1.667 57.734 56.100 -0.053 0.000 0.989 84 R CB -0.282 29.952 30.300 -0.111 0.000 0.869 84 R HN 0.199 nan 8.270 nan 0.000 0.459 85 D N 0.172 120.547 120.400 -0.042 0.000 2.379 85 D HA 0.059 4.699 4.640 0.001 0.000 0.218 85 D C 0.529 176.699 176.300 -0.215 0.000 1.006 85 D CA 0.004 53.946 54.000 -0.097 0.000 0.893 85 D CB -0.085 40.731 40.800 0.027 0.000 1.019 85 D HN 0.154 nan 8.370 nan 0.000 0.503 86 C N -0.104 119.127 119.300 -0.115 0.000 2.801 86 C HA 0.013 4.473 4.460 0.001 0.000 0.376 86 C C 1.487 176.353 174.990 -0.208 0.000 1.323 86 C CA 0.006 58.977 59.018 -0.078 0.000 2.170 86 C CB -0.512 27.242 27.740 0.024 0.000 2.650 86 C HN 0.224 nan 8.230 nan 0.000 0.736 87 F N 1.037 120.998 119.950 0.019 0.000 2.678 87 F HA 0.204 4.731 4.527 0.001 0.000 0.305 87 F C 1.505 177.309 175.800 0.007 0.000 1.090 87 F CA -0.242 57.765 58.000 0.012 0.000 1.272 87 F CB -0.263 38.741 39.000 0.008 0.000 1.060 87 F HN 0.755 nan 8.300 nan 0.000 0.576 88 C N 0.004 119.398 119.300 0.157 0.000 2.520 88 C HA 0.339 4.800 4.460 0.001 0.000 0.376 88 C C 0.547 175.562 174.990 0.041 0.000 1.268 88 C CA -0.916 58.156 59.018 0.089 0.000 2.414 88 C CB 0.632 28.415 27.740 0.072 0.000 2.521 88 C HN 0.414 nan 8.230 nan 0.000 0.618 89 E N 1.743 121.948 120.200 0.009 0.000 2.166 89 E HA 0.119 4.469 4.350 0.001 0.000 0.279 89 E C 0.457 177.011 176.600 -0.077 0.000 1.095 89 E CA 0.549 56.935 56.400 -0.022 0.000 0.888 89 E CB 0.214 29.898 29.700 -0.026 0.000 1.041 89 E HN 0.889 nan 8.360 nan 0.000 0.414 90 D N 2.445 122.814 120.400 -0.052 0.000 3.737 90 D HA -0.295 4.345 4.640 0.001 0.000 0.202 90 D C -0.829 175.478 176.300 0.011 0.000 1.425 90 D CA 2.676 56.640 54.000 -0.060 0.000 2.310 90 D CB -0.765 39.950 40.800 -0.142 0.000 1.268 90 D HN 0.856 nan 8.370 nan 0.000 0.410 91 H N -2.627 116.459 119.070 0.027 0.000 3.120 91 H HA 0.538 5.094 4.556 0.000 0.000 0.314 91 H C -0.460 174.885 175.328 0.028 0.000 1.151 91 H CA -0.693 55.372 56.048 0.029 0.000 1.404 91 H CB 0.246 30.026 29.762 0.030 0.000 2.031 91 H HN 0.423 nan 8.280 nan 0.000 0.513 92 C N 0.712 120.129 119.300 0.195 0.000 3.028 92 C HA 0.587 5.047 4.460 0.001 0.000 0.338 92 C C 0.811 175.866 174.990 0.108 0.000 1.366 92 C CA -0.448 58.652 59.018 0.137 0.000 1.610 92 C CB 1.458 29.248 27.740 0.083 0.000 2.063 92 C HN 0.957 nan 8.230 nan 0.000 0.463 93 D N -0.323 120.122 120.400 0.075 0.000 2.384 93 D HA -0.044 4.597 4.640 0.001 0.000 0.222 93 D C 1.475 177.794 176.300 0.032 0.000 0.976 93 D CA 0.953 54.980 54.000 0.046 0.000 0.915 93 D CB -0.082 40.738 40.800 0.035 0.000 0.896 93 D HN 0.561 nan 8.370 nan 0.000 0.523 94 K N -0.397 120.028 120.400 0.041 0.000 2.367 94 K HA 0.119 4.439 4.320 0.001 0.000 0.194 94 K C 0.942 177.554 176.600 0.021 0.000 1.027 94 K CA 0.450 56.755 56.287 0.030 0.000 1.075 94 K CB 0.557 33.083 32.500 0.042 0.000 0.845 94 K HN 0.406 nan 8.250 nan 0.000 0.529 95 C N -2.283 117.035 119.300 0.031 0.000 4.304 95 C HA 0.256 4.716 4.460 0.001 0.000 0.455 95 C C 0.378 175.383 174.990 0.025 0.000 1.625 95 C CA -0.499 58.533 59.018 0.024 0.000 2.132 95 C CB -0.084 27.686 27.740 0.049 0.000 3.225 95 C HN 0.096 nan 8.230 nan 0.000 0.669 96 S N 0.663 116.377 115.700 0.023 0.000 2.540 96 S HA 0.807 5.278 4.470 0.001 0.000 0.275 96 S C -1.223 173.354 174.600 -0.038 0.000 1.123 96 S CA -0.327 57.864 58.200 -0.015 0.000 0.907 96 S CB 1.772 64.938 63.200 -0.057 0.000 1.081 96 S HN 0.642 nan 8.310 nan 0.000 0.476 97 V N 2.151 122.032 119.914 -0.055 0.000 2.459 97 V HA 0.610 4.730 4.120 0.001 0.000 0.295 97 V C -0.421 175.623 176.094 -0.082 0.000 1.029 97 V CA -0.799 61.465 62.300 -0.060 0.000 0.874 97 V CB 1.548 33.335 31.823 -0.060 0.000 0.985 97 V HN 0.827 nan 8.190 nan 0.000 0.438 98 V N 5.822 125.694 119.914 -0.071 0.000 2.370 98 V HA 0.470 4.591 4.120 0.001 0.000 0.283 98 V C -0.350 175.716 176.094 -0.045 0.000 1.023 98 V CA -0.466 61.790 62.300 -0.072 0.000 0.857 98 V CB 1.371 33.164 31.823 -0.048 0.000 0.985 98 V HN 0.529 nan 8.190 nan 0.000 0.443 99 L N 4.269 125.465 121.223 -0.045 0.000 2.334 99 L HA 0.723 5.063 4.340 0.001 0.000 0.273 99 L C 0.158 177.016 176.870 -0.019 0.000 1.013 99 L CA -0.175 54.646 54.840 -0.031 0.000 0.816 99 L CB 1.950 43.988 42.059 -0.035 0.000 1.278 99 L HN 0.614 nan 8.230 nan 0.000 0.431 100 T N 2.735 117.283 114.554 -0.010 0.000 2.841 100 T HA 0.578 4.928 4.350 0.001 0.000 0.285 100 T C -0.237 174.463 174.700 -0.001 0.000 0.991 100 T CA -0.445 61.652 62.100 -0.004 0.000 0.966 100 T CB 2.174 71.043 68.868 0.001 0.000 0.962 100 T HN 0.288 nan 8.240 nan 0.000 0.438 101 L N 2.187 123.409 121.223 -0.002 0.000 2.431 101 L HA 0.618 4.958 4.340 0.001 0.000 0.260 101 L C -0.153 176.721 176.870 0.007 0.000 1.098 101 L CA -0.020 54.821 54.840 0.001 0.000 0.800 101 L CB 1.185 43.241 42.059 -0.005 0.000 1.210 101 L HN 0.729 nan 8.230 nan 0.000 0.465 102 Q N 2.045 121.853 119.800 0.013 0.000 3.671 102 Q HA 0.389 4.729 4.340 0.001 0.000 0.165 102 Q C -1.798 174.226 176.000 0.040 0.000 0.812 102 Q CA -0.197 55.620 55.803 0.023 0.000 1.026 102 Q CB 1.015 29.763 28.738 0.017 0.000 1.549 102 Q HN 0.765 nan 8.270 nan 0.000 0.526 103 A N 1.977 124.825 122.820 0.048 0.000 2.288 103 A HA 0.737 5.058 4.320 0.001 0.000 0.320 103 A C -1.133 176.545 177.584 0.158 0.000 1.217 103 A CA -0.318 51.761 52.037 0.070 0.000 0.840 103 A CB 0.565 19.574 19.000 0.014 0.000 1.179 103 A HN 0.467 nan 8.150 nan 0.000 0.504 104 F N 2.203 122.142 119.950 -0.018 0.000 2.370 104 F HA 0.613 5.141 4.527 0.000 0.000 0.324 104 F C 0.956 176.744 175.800 -0.021 0.000 1.116 104 F CA -0.599 57.391 58.000 -0.016 0.000 1.123 104 F CB 1.126 40.120 39.000 -0.010 0.000 1.238 104 F HN 0.667 nan 8.300 nan 0.000 0.536 105 G N 2.131 110.672 108.800 -0.433 0.000 2.599 105 G HA2 0.401 4.362 3.960 0.001 0.000 0.264 105 G HA3 0.401 4.362 3.960 0.001 0.000 0.264 105 G C -0.385 174.136 174.900 -0.632 0.000 1.200 105 G CA 0.001 44.826 45.100 -0.458 0.000 0.896 105 G HN 0.707 nan 8.290 nan 0.000 0.536 106 E N -1.491 118.501 120.200 -0.347 0.000 2.714 106 E HA 0.067 4.418 4.350 0.001 0.000 0.240 106 E C 1.388 177.897 176.600 -0.152 0.000 1.102 106 E CA 0.405 56.656 56.400 -0.249 0.000 1.758 106 E CB -0.046 29.584 29.700 -0.117 0.000 2.849 106 E HN 0.590 nan 8.360 nan 0.000 1.071 107 S N 1.087 116.718 115.700 -0.115 0.000 2.624 107 S HA 0.196 4.666 4.470 0.001 0.000 0.263 107 S C 0.913 175.466 174.600 -0.077 0.000 1.287 107 S CA -0.376 57.779 58.200 -0.075 0.000 0.990 107 S CB 0.845 64.012 63.200 -0.055 0.000 0.950 107 S HN 0.087 nan 8.310 nan 0.000 0.561 108 E N 0.955 121.123 120.200 -0.053 0.000 2.152 108 E HA -0.021 4.330 4.350 0.001 0.000 0.192 108 E C 1.162 177.736 176.600 -0.044 0.000 0.983 108 E CA 0.800 57.172 56.400 -0.046 0.000 0.818 108 E CB -0.560 29.122 29.700 -0.031 0.000 0.758 108 E HN 0.783 nan 8.360 nan 0.000 0.467 109 S N 0.741 116.418 115.700 -0.039 0.000 2.600 109 S HA 0.160 4.630 4.470 0.001 0.000 0.265 109 S C 0.450 175.022 174.600 -0.046 0.000 1.325 109 S CA -0.657 57.523 58.200 -0.034 0.000 1.002 109 S CB 0.829 64.015 63.200 -0.023 0.000 0.921 109 S HN -0.092 nan 8.310 nan 0.000 0.554 110 T N 2.231 116.761 114.554 -0.040 0.000 2.946 110 T HA 0.208 4.559 4.350 0.001 0.000 0.311 110 T C 0.148 174.811 174.700 -0.060 0.000 1.063 110 T CA 0.135 62.205 62.100 -0.050 0.000 1.139 110 T CB 0.123 68.967 68.868 -0.040 0.000 0.994 110 T HN 0.710 nan 8.240 nan 0.000 0.547 111 T N 4.319 118.822 114.554 -0.084 0.000 3.378 111 T HA 0.243 4.594 4.350 0.001 0.000 0.359 111 T C 0.354 174.968 174.700 -0.143 0.000 1.815 111 T CA -0.731 61.310 62.100 -0.097 0.000 1.509 111 T CB -0.325 68.480 68.868 -0.105 0.000 1.049 111 T HN 0.494 nan 8.240 nan 0.000 0.705 112 N N 0.902 119.489 118.700 -0.188 0.000 2.374 112 N HA 0.280 5.020 4.740 0.001 0.000 0.241 112 N C -0.477 174.721 175.510 -0.521 0.000 1.262 112 N CA -0.071 52.760 53.050 -0.364 0.000 0.880 112 N CB 0.627 38.843 38.487 -0.452 0.000 1.105 112 N HN 0.186 nan 8.380 nan 0.000 0.438 113 V N 2.037 121.619 119.914 -0.553 0.000 2.407 113 V HA 0.345 4.466 4.120 0.001 0.000 0.291 113 V C -0.930 174.893 176.094 -0.451 0.000 1.018 113 V CA -0.656 61.395 62.300 -0.416 0.000 0.842 113 V CB -0.079 31.628 31.823 -0.193 0.000 0.996 113 V HN 0.548 nan 8.190 nan 0.000 0.426 114 Y N 1.558 121.846 120.300 -0.020 0.000 2.567 114 Y HA 0.341 4.892 4.550 0.001 0.000 0.333 114 Y C 1.681 177.568 175.900 -0.023 0.000 1.106 114 Y CA -0.511 57.575 58.100 -0.024 0.000 1.157 114 Y CB 1.811 40.260 38.460 -0.018 0.000 1.277 114 Y HN 0.609 nan 8.280 nan 0.000 0.490 115 S N -0.211 115.578 115.700 0.148 0.000 2.547 115 S HA -0.153 4.317 4.470 0.001 0.000 0.235 115 S C 1.638 176.281 174.600 0.071 0.000 0.980 115 S CA 1.014 59.254 58.200 0.067 0.000 0.941 115 S CB -0.243 62.977 63.200 0.032 0.000 0.763 115 S HN 0.779 nan 8.310 nan 0.000 0.532 116 K N 1.352 121.815 120.400 0.105 0.000 2.209 116 K HA -0.135 4.185 4.320 0.001 0.000 0.204 116 K C 0.885 177.533 176.600 0.080 0.000 1.048 116 K CA 1.591 57.926 56.287 0.079 0.000 0.940 116 K CB -0.267 32.276 32.500 0.072 0.000 0.729 116 K HN 0.419 nan 8.250 nan 0.000 0.451 117 D N 0.893 121.349 120.400 0.092 0.000 2.347 117 D HA -0.034 4.606 4.640 0.001 0.000 0.215 117 D C 0.647 176.969 176.300 0.038 0.000 0.976 117 D CA 0.353 54.391 54.000 0.063 0.000 0.884 117 D CB 0.125 40.954 40.800 0.048 0.000 0.915 117 D HN 0.225 nan 8.370 nan 0.000 0.526 118 L N 0.845 122.087 121.223 0.032 0.000 2.483 118 L HA 0.066 4.407 4.340 0.001 0.000 0.275 118 L C 0.291 177.174 176.870 0.022 0.000 1.220 118 L CA 0.065 54.916 54.840 0.018 0.000 0.833 118 L CB 0.943 43.008 42.059 0.009 0.000 1.102 118 L HN -0.205 nan 8.230 nan 0.000 0.490 119 V N 3.515 123.437 119.914 0.013 0.000 2.656 119 V HA 0.453 4.574 4.120 0.001 0.000 0.307 119 V C -0.322 175.775 176.094 0.004 0.000 1.051 119 V CA -0.635 61.674 62.300 0.015 0.000 0.893 119 V CB 2.072 33.905 31.823 0.016 0.000 0.999 119 V HN 0.458 nan 8.190 nan 0.000 0.426 120 I N 6.057 126.630 120.570 0.006 0.000 2.395 120 I HA 0.370 4.541 4.170 0.001 0.000 0.289 120 I C 0.707 176.823 176.117 -0.002 0.000 1.023 120 I CA 0.428 61.721 61.300 -0.011 0.000 1.350 120 I CB 1.443 39.431 38.000 -0.021 0.000 1.409 120 I HN 0.403 nan 8.210 nan 0.000 0.507 121 V N 2.293 122.203 119.914 -0.007 0.000 3.219 121 V HA 0.112 4.233 4.120 0.001 0.000 0.240 121 V C 1.033 177.130 176.094 0.004 0.000 1.222 121 V CA 0.185 62.486 62.300 0.002 0.000 1.181 121 V CB 0.408 32.233 31.823 0.005 0.000 0.941 121 V HN 0.771 nan 8.190 nan 0.000 0.471 122 S N 1.758 117.457 115.700 -0.003 0.000 2.559 122 S HA -0.002 4.469 4.470 0.001 0.000 0.282 122 S C 0.230 174.832 174.600 0.003 0.000 1.336 122 S CA -0.035 58.167 58.200 0.002 0.000 1.037 122 S CB 0.004 63.198 63.200 -0.011 0.000 0.853 122 S HN 0.591 nan 8.310 nan 0.000 0.523 123 N N 3.001 121.708 118.700 0.011 0.000 2.497 123 N HA 0.103 4.843 4.740 0.001 0.000 0.268 123 N C 0.563 176.076 175.510 0.005 0.000 1.171 123 N CA 0.241 53.298 53.050 0.011 0.000 0.948 123 N CB 0.263 38.759 38.487 0.015 0.000 1.069 123 N HN 0.647 nan 8.380 nan 0.000 0.460 124 L N 3.694 124.920 121.223 0.005 0.000 2.558 124 L HA 0.136 4.477 4.340 0.001 0.000 0.225 124 L C 1.238 178.112 176.870 0.007 0.000 1.128 124 L CA 0.151 54.991 54.840 0.001 0.000 0.868 124 L CB -0.285 41.777 42.059 0.004 0.000 1.006 124 L HN 0.781 nan 8.230 nan 0.000 0.454 125 M N -0.720 118.886 119.600 0.010 0.000 2.806 125 M HA -0.281 4.199 4.480 0.001 0.000 0.148 125 M C 0.865 177.173 176.300 0.013 0.000 0.696 125 M CA 1.429 56.736 55.300 0.011 0.000 0.564 125 M CB -1.797 30.808 32.600 0.009 0.000 2.074 125 M HN 0.431 nan 8.290 nan 0.000 0.263 126 G N 1.804 110.614 108.800 0.016 0.000 2.905 126 G HA2 0.063 4.023 3.960 0.001 0.000 0.210 126 G HA3 0.063 4.023 3.960 0.001 0.000 0.210 126 G C -0.535 174.379 174.900 0.024 0.000 0.991 126 G CA -0.153 44.960 45.100 0.022 0.000 1.210 126 G HN 0.799 nan 8.290 nan 0.000 0.602 127 R N -0.876 119.643 120.500 0.032 0.000 2.716 127 R HA 0.596 4.936 4.340 0.001 0.000 0.271 127 R C -1.160 175.176 176.300 0.059 0.000 1.028 127 R CA -1.264 54.856 56.100 0.033 0.000 0.883 127 R CB 0.651 30.959 30.300 0.013 0.000 1.250 127 R HN 0.064 nan 8.270 nan 0.000 0.465 128 N N 1.226 119.966 118.700 0.065 0.000 2.807 128 N HA 0.351 5.092 4.740 0.001 0.000 0.259 128 N C -1.296 174.251 175.510 0.062 0.000 1.149 128 N CA -0.134 52.986 53.050 0.116 0.000 1.042 128 N CB -0.278 38.266 38.487 0.096 0.000 1.367 128 N HN 0.495 nan 8.380 nan 0.000 0.516 129 I N -0.582 119.968 120.570 -0.033 0.000 2.722 129 I HA 0.345 4.515 4.170 0.001 0.000 0.292 129 I C 0.451 176.369 176.117 -0.331 0.000 1.267 129 I CA -0.867 60.365 61.300 -0.114 0.000 1.036 129 I CB 2.272 40.230 38.000 -0.069 0.000 1.281 129 I HN 0.360 nan 8.210 nan 0.000 0.423 130 G N 3.849 112.485 108.800 -0.272 0.000 2.303 130 G HA2 -0.172 3.788 3.960 0.001 0.000 0.260 130 G HA3 -0.172 3.788 3.960 0.001 0.000 0.260 130 G C -0.454 174.180 174.900 -0.443 0.000 1.106 130 G CA -0.531 44.395 45.100 -0.291 0.000 0.900 130 G HN 0.672 nan 8.290 nan 0.000 0.495 131 H N 0.122 119.193 119.070 0.002 0.000 2.697 131 H HA 0.287 4.843 4.556 0.001 0.000 0.270 131 H C -2.363 172.963 175.328 -0.002 0.000 1.188 131 H CA -2.036 54.012 56.048 -0.000 0.000 1.322 131 H CB 1.261 31.023 29.762 0.000 0.000 1.405 131 H HN 0.146 nan 8.280 nan 0.000 0.502 132 P HA -0.157 nan 4.420 nan 0.000 0.255 132 P C 0.431 177.761 177.300 0.050 0.000 1.141 132 P CA 0.427 63.551 63.100 0.040 0.000 0.767 132 P CB 0.348 32.067 31.700 0.031 0.000 0.726 133 I N 5.725 126.316 120.570 0.035 0.000 2.581 133 I HA 0.022 4.192 4.170 0.001 0.000 0.285 133 I C 0.936 177.061 176.117 0.012 0.000 1.129 133 I CA 0.238 61.555 61.300 0.029 0.000 1.397 133 I CB -0.520 37.494 38.000 0.023 0.000 1.399 133 I HN 0.223 nan 8.210 nan 0.000 0.537 134 I N 7.618 128.192 120.570 0.006 0.000 2.359 134 I HA 0.229 4.399 4.170 0.001 0.000 0.284 134 I C 0.831 176.938 176.117 -0.017 0.000 1.018 134 I CA -0.217 61.076 61.300 -0.011 0.000 1.173 134 I CB 1.181 39.170 38.000 -0.019 0.000 1.326 134 I HN 0.589 nan 8.210 nan 0.000 0.462 135 Q N 1.900 121.689 119.800 -0.019 0.000 2.378 135 Q HA 0.063 4.404 4.340 0.001 0.000 0.216 135 Q C 0.610 176.593 176.000 -0.028 0.000 0.892 135 Q CA 0.048 55.841 55.803 -0.018 0.000 0.931 135 Q CB 0.714 29.446 28.738 -0.009 0.000 1.086 135 Q HN 0.597 nan 8.270 nan 0.000 0.528 136 D N 1.253 121.628 120.400 -0.042 0.000 2.443 136 D HA -0.089 4.551 4.640 0.001 0.000 0.239 136 D C 0.743 177.008 176.300 -0.058 0.000 1.136 136 D CA 0.332 54.298 54.000 -0.056 0.000 0.879 136 D CB 0.969 41.716 40.800 -0.088 0.000 1.195 136 D HN -0.075 nan 8.370 nan 0.000 0.443 137 K N 2.952 123.321 120.400 -0.051 0.000 2.032 137 K HA -0.203 4.118 4.320 0.001 0.000 0.209 137 K C 1.381 177.948 176.600 -0.055 0.000 1.048 137 K CA 1.473 57.734 56.287 -0.044 0.000 0.927 137 K CB 0.054 32.533 32.500 -0.034 0.000 0.712 137 K HN 0.447 nan 8.250 nan 0.000 0.441 138 E N -1.508 118.647 120.200 -0.075 0.000 2.427 138 E HA 0.010 4.361 4.350 0.001 0.000 0.196 138 E C 1.012 177.553 176.600 -0.098 0.000 1.028 138 E CA 0.804 57.154 56.400 -0.083 0.000 0.864 138 E CB 0.225 29.866 29.700 -0.097 0.000 0.813 138 E HN 0.601 nan 8.360 nan 0.000 0.514 139 G N 0.617 109.351 108.800 -0.110 0.000 2.229 139 G HA2 -0.200 3.760 3.960 0.001 0.000 0.189 139 G HA3 -0.200 3.760 3.960 0.001 0.000 0.189 139 G C -0.280 174.543 174.900 -0.127 0.000 1.000 139 G CA -0.156 44.887 45.100 -0.096 0.000 0.663 139 G HN 0.318 nan 8.290 nan 0.000 0.493 140 N N 0.963 119.525 118.700 -0.231 0.000 2.851 140 N HA 0.485 5.225 4.740 0.001 0.000 0.248 140 N C 0.415 175.754 175.510 -0.286 0.000 1.221 140 N CA -0.128 52.724 53.050 -0.329 0.000 0.847 140 N CB 1.747 39.786 38.487 -0.746 0.000 1.150 140 N HN 0.369 nan 8.380 nan 0.000 0.507 141 G N 0.785 109.520 108.800 -0.109 0.000 2.378 141 G HA2 0.375 4.336 3.960 0.001 0.000 0.255 141 G HA3 0.375 4.336 3.960 0.001 0.000 0.255 141 G C 0.449 175.356 174.900 0.012 0.000 1.270 141 G CA -0.195 44.873 45.100 -0.053 0.000 0.876 141 G HN 0.413 nan 8.290 nan 0.000 0.521 142 V N 1.859 121.790 119.914 0.028 0.000 3.418 142 V HA -0.199 3.921 4.120 0.001 0.000 0.479 142 V C 0.116 176.296 176.094 0.144 0.000 0.682 142 V CA -0.024 62.309 62.300 0.055 0.000 2.011 142 V CB -1.322 30.510 31.823 0.014 0.000 2.457 142 V HN 1.096 nan 8.190 nan 0.000 0.501 143 L N 5.986 127.298 121.223 0.148 0.000 2.433 143 L HA 0.412 4.752 4.340 0.001 0.000 0.284 143 L C 1.145 178.008 176.870 -0.013 0.000 1.120 143 L CA 0.563 55.487 54.840 0.141 0.000 0.879 143 L CB 0.375 42.512 42.059 0.129 0.000 1.232 143 L HN 0.610 nan 8.230 nan 0.000 0.454 144 I N 3.455 123.993 120.570 -0.053 0.000 2.202 144 I HA -0.141 4.029 4.170 0.001 0.000 0.242 144 I C 0.711 176.751 176.117 -0.128 0.000 1.091 144 I CA 1.187 62.429 61.300 -0.097 0.000 1.368 144 I CB 0.128 38.077 38.000 -0.085 0.000 1.058 144 I HN 0.767 nan 8.210 nan 0.000 0.410 145 C N 0.056 119.275 119.300 -0.135 0.000 3.175 145 C HA 0.221 4.682 4.460 0.001 0.000 0.399 145 C C -1.172 173.740 174.990 -0.130 0.000 1.053 145 C CA -1.170 57.776 59.018 -0.119 0.000 1.102 145 C CB 0.672 28.354 27.740 -0.098 0.000 1.488 145 C HN 0.171 nan 8.230 nan 0.000 0.580 146 K N 3.334 123.675 120.400 -0.097 0.000 2.106 146 K HA 0.863 5.184 4.320 0.001 0.000 0.246 146 K C -1.081 175.473 176.600 -0.077 0.000 0.987 146 K CA -0.574 55.655 56.287 -0.096 0.000 0.904 146 K CB 1.228 33.687 32.500 -0.069 0.000 1.071 146 K HN 0.627 nan 8.250 nan 0.000 0.453 147 L N 1.820 122.993 121.223 -0.083 0.000 2.516 147 L HA 0.348 4.689 4.340 0.001 0.000 0.267 147 L C 0.874 177.693 176.870 -0.085 0.000 0.957 147 L CA -0.670 54.124 54.840 -0.076 0.000 0.860 147 L CB 2.066 44.074 42.059 -0.085 0.000 1.265 147 L HN 0.676 nan 8.230 nan 0.000 0.403 148 R N 1.694 122.149 120.500 -0.075 0.000 2.056 148 R HA 0.092 4.432 4.340 0.001 0.000 0.220 148 R C 1.135 177.372 176.300 -0.104 0.000 1.187 148 R CA 1.028 57.084 56.100 -0.074 0.000 0.932 148 R CB 0.395 30.664 30.300 -0.052 0.000 0.821 148 R HN 0.557 nan 8.270 nan 0.000 0.449 149 K N -1.857 118.471 120.400 -0.119 0.000 2.506 149 K HA 0.166 4.487 4.320 0.001 0.000 0.237 149 K C 1.539 177.976 176.600 -0.272 0.000 1.276 149 K CA 0.769 56.959 56.287 -0.161 0.000 0.753 149 K CB 0.015 32.452 32.500 -0.104 0.000 1.627 149 K HN 0.340 nan 8.250 nan 0.000 0.397 150 G N 2.559 111.244 108.800 -0.191 0.000 3.141 150 G HA2 0.005 3.966 3.960 0.001 0.000 0.218 150 G HA3 0.005 3.966 3.960 0.001 0.000 0.218 150 G C 0.140 175.008 174.900 -0.054 0.000 1.170 150 G CA -0.158 44.824 45.100 -0.197 0.000 0.769 150 G HN 0.236 nan 8.290 nan 0.000 0.546 151 Q N 0.794 120.547 119.800 -0.080 0.000 2.283 151 Q HA 0.083 4.423 4.340 0.001 0.000 0.301 151 Q C -0.424 175.646 176.000 0.117 0.000 1.063 151 Q CA 0.730 56.540 55.803 0.011 0.000 0.952 151 Q CB 1.174 29.894 28.738 -0.029 0.000 1.166 151 Q HN 0.492 nan 8.270 nan 0.000 0.381 152 E N 1.676 122.001 120.200 0.208 0.000 2.263 152 E HA 0.606 4.956 4.350 0.001 0.000 0.264 152 E C -1.678 174.996 176.600 0.124 0.000 0.923 152 E CA -0.916 55.649 56.400 0.276 0.000 0.802 152 E CB 1.244 31.087 29.700 0.239 0.000 1.228 152 E HN 0.321 nan 8.360 nan 0.000 0.417 153 L N 3.138 124.420 121.223 0.098 0.000 2.639 153 L HA 0.415 4.756 4.340 0.001 0.000 0.264 153 L C -2.017 174.874 176.870 0.035 0.000 0.948 153 L CA -0.224 54.645 54.840 0.049 0.000 0.912 153 L CB 1.480 43.555 42.059 0.028 0.000 1.294 153 L HN 0.494 nan 8.230 nan 0.000 0.412 154 K N 5.752 126.164 120.400 0.021 0.000 2.668 154 K HA 0.735 5.055 4.320 0.001 0.000 0.246 154 K C -2.058 174.546 176.600 0.007 0.000 0.976 154 K CA -0.600 55.693 56.287 0.010 0.000 0.902 154 K CB 1.000 33.499 32.500 -0.000 0.000 1.172 154 K HN 0.569 nan 8.250 nan 0.000 0.452 155 L N 0.043 121.268 121.223 0.005 0.000 2.371 155 L HA 0.699 5.039 4.340 0.001 0.000 0.262 155 L C -0.688 176.183 176.870 0.001 0.000 1.006 155 L CA -0.618 54.224 54.840 0.004 0.000 0.818 155 L CB 1.880 43.941 42.059 0.003 0.000 1.354 155 L HN 0.299 nan 8.230 nan 0.000 0.415 156 T N 0.285 114.841 114.554 0.003 0.000 2.824 156 T HA 0.633 4.984 4.350 0.001 0.000 0.280 156 T C -0.777 173.919 174.700 -0.008 0.000 0.995 156 T CA -0.208 61.892 62.100 0.001 0.000 1.009 156 T CB 1.059 69.934 68.868 0.012 0.000 0.955 156 T HN 0.738 nan 8.240 nan 0.000 0.452 157 C N 2.843 122.129 119.300 -0.024 0.000 2.456 157 C HA 0.791 5.251 4.460 0.001 0.000 0.325 157 C C -0.203 174.742 174.990 -0.075 0.000 1.217 157 C CA -0.700 58.293 59.018 -0.041 0.000 1.687 157 C CB 1.127 28.841 27.740 -0.044 0.000 2.270 157 C HN 0.689 nan 8.230 nan 0.000 0.499 158 V N 2.511 122.368 119.914 -0.096 0.000 2.487 158 V HA 0.751 4.871 4.120 0.001 0.000 0.298 158 V C 0.126 176.166 176.094 -0.090 0.000 1.028 158 V CA -0.326 61.870 62.300 -0.174 0.000 0.860 158 V CB 1.417 33.043 31.823 -0.328 0.000 0.991 158 V HN 1.039 nan 8.190 nan 0.000 0.427 159 A N 5.041 127.819 122.820 -0.069 0.000 2.287 159 A HA 0.781 5.102 4.320 0.001 0.000 0.317 159 A C -0.230 177.392 177.584 0.063 0.000 1.220 159 A CA -0.663 51.380 52.037 0.009 0.000 0.835 159 A CB 0.698 19.696 19.000 -0.003 0.000 1.180 159 A HN 0.824 nan 8.150 nan 0.000 0.500 160 K N 1.469 121.977 120.400 0.180 0.000 2.166 160 K HA 0.402 4.722 4.320 0.001 0.000 0.245 160 K C -0.244 176.518 176.600 0.271 0.000 0.967 160 K CA -0.809 55.593 56.287 0.191 0.000 0.863 160 K CB 2.068 34.683 32.500 0.192 0.000 1.107 160 K HN 0.697 nan 8.250 nan 0.000 0.436 161 K N 0.490 120.961 120.400 0.118 0.000 2.326 161 K HA 0.289 4.609 4.320 0.001 0.000 0.275 161 K C -0.292 176.201 176.600 -0.179 0.000 1.018 161 K CA 0.010 56.316 56.287 0.031 0.000 0.962 161 K CB 0.616 33.039 32.500 -0.129 0.000 0.953 161 K HN 0.799 nan 8.250 nan 0.000 0.475 162 G N 2.489 110.933 108.800 -0.593 0.000 2.600 162 G HA2 0.517 4.477 3.960 0.001 0.000 0.293 162 G HA3 0.517 4.477 3.960 0.001 0.000 0.293 162 G C -1.475 172.927 174.900 -0.831 0.000 1.408 162 G CA -0.926 43.278 45.100 -1.493 0.000 0.782 162 G HN 0.716 nan 8.290 nan 0.000 0.482 163 I N -2.922 117.325 120.570 -0.537 0.000 2.619 163 I HA 0.701 4.872 4.170 0.001 0.000 0.292 163 I C 0.864 177.056 176.117 0.125 0.000 1.100 163 I CA -1.134 60.132 61.300 -0.057 0.000 1.043 163 I CB 2.295 40.266 38.000 -0.048 0.000 1.239 163 I HN 0.713 nan 8.210 nan 0.000 0.420 164 A N 4.212 127.156 122.820 0.206 0.000 2.272 164 A HA -0.125 4.195 4.320 0.001 0.000 0.213 164 A C 1.925 179.583 177.584 0.123 0.000 1.183 164 A CA 1.311 53.472 52.037 0.207 0.000 0.719 164 A CB -0.562 18.525 19.000 0.144 0.000 0.771 164 A HN 0.862 nan 8.150 nan 0.000 0.484 165 K N -0.803 119.644 120.400 0.080 0.000 2.366 165 K HA -0.020 4.300 4.320 0.001 0.000 0.198 165 K C 1.846 178.483 176.600 0.062 0.000 1.044 165 K CA 0.798 57.110 56.287 0.041 0.000 0.973 165 K CB 0.028 32.529 32.500 0.001 0.000 0.767 165 K HN 0.631 nan 8.250 nan 0.000 0.475 166 E N -0.839 119.429 120.200 0.113 0.000 2.035 166 E HA -0.046 4.304 4.350 0.001 0.000 0.191 166 E C 0.081 176.868 176.600 0.312 0.000 0.966 166 E CA 0.755 57.257 56.400 0.171 0.000 0.823 166 E CB 0.286 30.066 29.700 0.133 0.000 0.791 166 E HN 0.152 nan 8.360 nan 0.000 0.459 167 H N -2.474 116.808 119.070 0.353 0.000 2.864 167 H HA 0.476 5.033 4.556 0.001 0.000 0.354 167 H C -0.416 175.035 175.328 0.205 0.000 1.208 167 H CA 0.186 56.381 56.048 0.246 0.000 1.191 167 H CB 1.918 31.801 29.762 0.201 0.000 1.889 167 H HN 0.027 nan 8.280 nan 0.000 0.574 168 A N 1.306 123.956 122.820 -0.282 0.000 2.308 168 A HA 0.071 4.392 4.320 0.001 0.000 0.217 168 A C 1.533 179.124 177.584 0.011 0.000 1.216 168 A CA 0.372 52.352 52.037 -0.095 0.000 0.864 168 A CB -0.496 18.404 19.000 -0.167 0.000 0.902 168 A HN 0.724 nan 8.150 nan 0.000 0.499 169 K N -1.536 118.948 120.400 0.140 0.000 2.211 169 K HA -0.083 4.238 4.320 0.001 0.000 0.203 169 K C 1.268 177.802 176.600 -0.109 0.000 1.050 169 K CA 0.984 57.259 56.287 -0.020 0.000 0.945 169 K CB -0.135 32.251 32.500 -0.191 0.000 0.732 169 K HN 0.521 nan 8.250 nan 0.000 0.451 170 W N 2.278 123.643 121.300 0.108 0.000 3.197 170 W HA 0.314 4.975 4.660 0.001 0.000 0.274 170 W C 0.348 176.896 176.519 0.049 0.000 1.297 170 W CA 0.053 57.441 57.345 0.073 0.000 1.662 170 W CB -0.226 29.283 29.460 0.083 0.000 1.106 170 W HN 0.147 nan 8.180 nan 0.000 0.663 171 G N 2.509 111.434 108.800 0.209 0.000 2.361 171 G HA2 0.167 4.127 3.960 0.001 0.000 0.260 171 G HA3 0.167 4.127 3.960 0.001 0.000 0.260 171 G C -1.709 173.247 174.900 0.094 0.000 1.261 171 G CA -0.475 44.701 45.100 0.126 0.000 0.897 171 G HN -0.099 nan 8.290 nan 0.000 0.499 172 P HA 0.223 nan 4.420 nan 0.000 0.266 172 P C 1.114 178.445 177.300 0.052 0.000 1.381 172 P CA 0.255 63.396 63.100 0.067 0.000 0.940 172 P CB 1.127 32.869 31.700 0.071 0.000 1.435 173 A N 0.762 123.611 122.820 0.048 0.000 1.859 173 A HA 0.527 4.848 4.320 0.001 0.000 0.212 173 A C 1.232 178.840 177.584 0.040 0.000 1.238 173 A CA 1.450 53.513 52.037 0.043 0.000 0.613 173 A CB -1.132 17.891 19.000 0.038 0.000 0.904 173 A HN 0.375 nan 8.150 nan 0.000 0.457 174 A N -2.020 120.820 122.820 0.033 0.000 6.058 174 A HA 0.299 4.620 4.320 0.001 0.000 0.237 174 A C 0.657 178.260 177.584 0.031 0.000 2.308 174 A CA 0.436 52.491 52.037 0.030 0.000 0.701 174 A CB -1.810 17.210 19.000 0.032 0.000 0.931 174 A HN 2.307 nan 8.150 nan 0.000 0.347 175 A N -0.590 122.251 122.820 0.034 0.000 2.327 175 A HA 0.657 4.978 4.320 0.001 0.000 0.283 175 A C 0.033 177.648 177.584 0.051 0.000 1.127 175 A CA 0.304 52.364 52.037 0.037 0.000 0.810 175 A CB 0.089 19.110 19.000 0.036 0.000 1.066 175 A HN 1.266 nan 8.150 nan 0.000 0.492 176 I N 2.378 122.979 120.570 0.053 0.000 2.382 176 I HA 0.189 4.359 4.170 0.001 0.000 0.285 176 I C -0.148 176.028 176.117 0.099 0.000 1.007 176 I CA -0.185 61.160 61.300 0.074 0.000 1.142 176 I CB 1.389 39.421 38.000 0.053 0.000 1.289 176 I HN 0.735 nan 8.210 nan 0.000 0.453 177 E N 6.598 126.866 120.200 0.113 0.000 2.331 177 E HA 0.392 4.742 4.350 0.001 0.000 0.272 177 E C -1.122 175.609 176.600 0.219 0.000 1.036 177 E CA -0.258 56.218 56.400 0.127 0.000 0.864 177 E CB 2.048 31.793 29.700 0.074 0.000 1.035 177 E HN 0.397 nan 8.360 nan 0.000 0.408 178 F N 1.518 121.484 119.950 0.026 0.000 2.767 178 F HA 0.225 4.752 4.527 0.001 0.000 0.341 178 F C -1.331 174.535 175.800 0.110 0.000 1.192 178 F CA -0.326 57.711 58.000 0.062 0.000 1.127 178 F CB 1.396 40.432 39.000 0.060 0.000 1.388 178 F HN 0.458 nan 8.300 nan 0.000 0.574 179 E N 4.582 124.607 120.200 -0.292 0.000 2.393 179 E HA 0.604 4.955 4.350 0.001 0.000 0.273 179 E C -1.987 174.529 176.600 -0.140 0.000 0.918 179 E CA -0.930 55.340 56.400 -0.217 0.000 0.773 179 E CB 2.769 32.373 29.700 -0.162 0.000 1.275 179 E HN 0.566 nan 8.360 nan 0.000 0.451 180 Y N 0.400 120.607 120.300 -0.156 0.000 2.513 180 Y HA 0.408 4.958 4.550 0.001 0.000 0.340 180 Y C -1.232 174.612 175.900 -0.093 0.000 1.055 180 Y CA -1.206 56.819 58.100 -0.125 0.000 1.020 180 Y CB 1.047 39.407 38.460 -0.166 0.000 1.301 180 Y HN 0.631 nan 8.280 nan 0.000 0.453 181 D N 3.611 124.004 120.400 -0.012 0.000 3.666 181 D HA -0.142 4.499 4.640 0.001 0.000 0.220 181 D C -2.427 173.751 176.300 -0.204 0.000 1.105 181 D CA 0.568 54.538 54.000 -0.049 0.000 1.111 181 D CB 0.282 41.121 40.800 0.065 0.000 0.790 181 D HN 0.492 nan 8.370 nan 0.000 0.389 182 P HA 0.155 nan 4.420 nan 0.000 0.249 182 P C 0.387 177.304 177.300 -0.638 0.000 1.229 182 P CA 0.368 63.139 63.100 -0.547 0.000 0.788 182 P CB -0.034 31.205 31.700 -0.768 0.000 1.072 183 W N -1.654 119.585 121.300 -0.102 0.000 2.940 183 W HA 0.289 4.949 4.660 0.001 0.000 0.297 183 W C 0.084 176.557 176.519 -0.078 0.000 1.149 183 W CA -0.269 57.017 57.345 -0.099 0.000 1.564 183 W CB -0.456 28.959 29.460 -0.075 0.000 1.010 183 W HN -0.198 nan 8.180 nan 0.000 0.578 184 N N 1.274 120.045 118.700 0.119 0.000 2.621 184 N HA -0.211 4.529 4.740 0.001 0.000 0.269 184 N C 0.114 175.718 175.510 0.155 0.000 1.154 184 N CA 0.609 53.733 53.050 0.123 0.000 0.696 184 N CB -0.909 37.700 38.487 0.203 0.000 0.878 184 N HN 0.194 nan 8.380 nan 0.000 0.550 185 K N 0.645 121.134 120.400 0.149 0.000 2.358 185 K HA 0.274 4.594 4.320 0.001 0.000 0.197 185 K C 1.256 177.948 176.600 0.153 0.000 1.025 185 K CA 0.193 56.568 56.287 0.147 0.000 1.104 185 K CB 0.394 32.951 32.500 0.095 0.000 0.855 185 K HN 0.315 nan 8.250 nan 0.000 0.531 186 L N 0.647 121.917 121.223 0.080 0.000 2.529 186 L HA 0.096 4.437 4.340 0.001 0.000 0.223 186 L C 0.113 176.989 176.870 0.011 0.000 1.113 186 L CA 0.347 55.163 54.840 -0.040 0.000 0.861 186 L CB 0.108 41.940 42.059 -0.379 0.000 1.012 186 L HN -0.007 nan 8.230 nan 0.000 0.461 187 K N -0.302 120.149 120.400 0.086 0.000 3.035 187 K HA -0.284 4.037 4.320 0.001 0.000 0.262 187 K C 0.651 177.307 176.600 0.093 0.000 1.024 187 K CA 0.482 56.808 56.287 0.065 0.000 0.748 187 K CB -1.951 30.510 32.500 -0.064 0.000 1.247 187 K HN 0.374 nan 8.250 nan 0.000 0.482 188 H N -0.184 118.957 119.070 0.118 0.000 2.423 188 H HA -0.007 4.550 4.556 0.001 0.000 0.297 188 H C 1.269 176.613 175.328 0.026 0.000 1.075 188 H CA 1.569 57.680 56.048 0.104 0.000 1.342 188 H CB 0.357 30.224 29.762 0.175 0.000 1.395 188 H HN 0.373 nan 8.280 nan 0.000 0.530 189 T N -0.569 114.039 114.554 0.090 0.000 2.898 189 T HA 0.287 4.638 4.350 0.001 0.000 0.283 189 T C -0.343 174.336 174.700 -0.035 0.000 1.059 189 T CA -0.716 61.347 62.100 -0.061 0.000 0.958 189 T CB 1.547 70.231 68.868 -0.307 0.000 1.594 189 T HN 0.099 nan 8.240 nan 0.000 0.598 190 D N -0.134 120.205 120.400 -0.102 0.000 2.548 190 D HA 0.146 4.786 4.640 0.001 0.000 0.214 190 D C -1.747 174.563 176.300 0.017 0.000 1.345 190 D CA -0.370 53.643 54.000 0.021 0.000 0.945 190 D CB 0.689 41.518 40.800 0.049 0.000 1.499 190 D HN 0.390 nan 8.370 nan 0.000 0.579 191 Y N 2.171 122.477 120.300 0.011 0.000 2.480 191 Y HA 0.183 4.733 4.550 0.001 0.000 0.341 191 Y C 0.662 176.780 175.900 0.365 0.000 1.031 191 Y CA -0.359 57.739 58.100 -0.005 0.000 1.295 191 Y CB 0.414 38.729 38.460 -0.240 0.000 1.162 191 Y HN 0.345 nan 8.280 nan 0.000 0.523 192 W N 7.039 128.591 121.300 0.421 0.000 2.274 192 W HA 0.227 4.887 4.660 0.001 0.000 0.345 192 W C -0.974 175.918 176.519 0.621 0.000 1.265 192 W CA -0.125 57.455 57.345 0.392 0.000 1.293 192 W CB 0.080 29.743 29.460 0.339 0.000 1.175 192 W HN 0.484 nan 8.180 nan 0.000 0.577 193 Y N 1.273 121.212 120.300 -0.602 0.000 2.565 193 Y HA 0.291 4.842 4.550 0.001 0.000 0.330 193 Y C 0.288 175.605 175.900 -0.970 0.000 1.150 193 Y CA -1.212 56.501 58.100 -0.646 0.000 1.055 193 Y CB 0.584 38.940 38.460 -0.174 0.000 1.337 193 Y HN 0.525 nan 8.280 nan 0.000 0.457 194 E N 0.426 120.209 120.200 -0.695 0.000 2.318 194 E HA 0.019 4.370 4.350 0.001 0.000 0.193 194 E C 0.752 177.329 176.600 -0.039 0.000 0.998 194 E CA 0.744 56.915 56.400 -0.382 0.000 0.859 194 E CB 0.310 29.852 29.700 -0.264 0.000 0.812 194 E HN 0.634 nan 8.360 nan 0.000 0.492 195 Q N -0.242 119.601 119.800 0.073 0.000 2.563 195 Q HA 0.216 4.557 4.340 0.001 0.000 0.236 195 Q C -0.664 175.316 176.000 -0.035 0.000 0.792 195 Q CA 0.674 56.502 55.803 0.042 0.000 0.960 195 Q CB 1.349 30.075 28.738 -0.019 0.000 1.304 195 Q HN 0.108 nan 8.270 nan 0.000 0.566 196 D N -1.619 118.716 120.400 -0.109 0.000 2.746 196 D HA 0.210 4.851 4.640 0.001 0.000 0.211 196 D C 0.034 176.223 176.300 -0.185 0.000 1.242 196 D CA 0.091 53.902 54.000 -0.315 0.000 0.790 196 D CB 1.196 41.894 40.800 -0.170 0.000 1.744 196 D HN -0.151 nan 8.370 nan 0.000 0.520 197 S N 1.354 116.871 115.700 -0.304 0.000 2.348 197 S HA -0.116 4.354 4.470 0.001 0.000 0.221 197 S C 2.050 176.689 174.600 0.066 0.000 1.033 197 S CA 1.180 59.398 58.200 0.029 0.000 1.010 197 S CB -0.261 62.890 63.200 -0.081 0.000 0.891 197 S HN 0.620 nan 8.310 nan 0.000 0.442 198 A N 1.121 123.911 122.820 -0.050 0.000 1.972 198 A HA -0.037 4.283 4.320 0.001 0.000 0.219 198 A C 2.074 179.670 177.584 0.019 0.000 1.169 198 A CA 1.593 53.615 52.037 -0.026 0.000 0.635 198 A CB -0.317 18.657 19.000 -0.043 0.000 0.810 198 A HN 0.430 nan 8.150 nan 0.000 0.446 199 K N -1.258 119.148 120.400 0.011 0.000 2.276 199 K HA 0.093 4.413 4.320 0.001 0.000 0.198 199 K C 1.858 178.470 176.600 0.020 0.000 1.052 199 K CA 0.687 56.979 56.287 0.009 0.000 0.984 199 K CB 0.127 32.617 32.500 -0.017 0.000 0.836 199 K HN 0.505 nan 8.250 nan 0.000 0.490 200 E N -0.851 119.370 120.200 0.034 0.000 2.158 200 E HA -0.061 4.290 4.350 0.001 0.000 0.191 200 E C -0.653 175.866 176.600 -0.135 0.000 0.982 200 E CA 0.574 56.943 56.400 -0.052 0.000 0.823 200 E CB 0.253 29.905 29.700 -0.080 0.000 0.766 200 E HN 0.144 nan 8.360 nan 0.000 0.468 201 W N 2.028 123.361 121.300 0.055 0.000 2.433 201 W HA 0.303 4.963 4.660 0.001 0.000 0.315 201 W C -1.956 174.565 176.519 0.003 0.000 1.087 201 W CA -2.259 55.128 57.345 0.069 0.000 1.205 201 W CB 0.599 30.131 29.460 0.120 0.000 1.288 201 W HN -0.053 nan 8.180 nan 0.000 0.504 202 P HA 0.164 nan 4.420 nan 0.000 0.276 202 P C -0.907 176.434 177.300 0.067 0.000 1.252 202 P CA -0.389 62.771 63.100 0.100 0.000 0.802 202 P CB 1.046 32.784 31.700 0.064 0.000 1.035 203 Q N 0.003 119.792 119.800 -0.019 0.000 2.317 203 Q HA 0.382 4.722 4.340 0.001 0.000 0.229 203 Q C 0.443 176.362 176.000 -0.136 0.000 0.984 203 Q CA -0.746 54.978 55.803 -0.131 0.000 0.911 203 Q CB 0.185 28.810 28.738 -0.189 0.000 1.217 203 Q HN 0.511 nan 8.270 nan 0.000 0.501 204 S N 0.185 115.744 115.700 -0.234 0.000 2.585 204 S HA 0.066 4.537 4.470 0.001 0.000 0.273 204 S C 0.757 175.236 174.600 -0.202 0.000 1.339 204 S CA -0.683 57.388 58.200 -0.215 0.000 1.028 204 S CB 1.065 64.082 63.200 -0.305 0.000 0.906 204 S HN 0.725 nan 8.310 nan 0.000 0.528 205 K N 1.542 121.854 120.400 -0.146 0.000 2.362 205 K HA -0.105 4.215 4.320 0.001 0.000 0.202 205 K C 0.876 177.379 176.600 -0.161 0.000 1.045 205 K CA 1.561 57.784 56.287 -0.108 0.000 0.936 205 K CB -0.562 31.899 32.500 -0.066 0.000 0.747 205 K HN 0.627 nan 8.250 nan 0.000 0.467 206 N N -0.456 118.047 118.700 -0.329 0.000 2.398 206 N HA -0.037 4.703 4.740 0.001 0.000 0.188 206 N C 0.897 176.165 175.510 -0.403 0.000 1.122 206 N CA 0.416 53.142 53.050 -0.539 0.000 0.866 206 N CB -0.425 37.499 38.487 -0.939 0.000 0.970 206 N HN 0.194 nan 8.380 nan 0.000 0.462 207 C N 0.848 119.943 119.300 -0.342 0.000 2.411 207 C HA -0.116 4.344 4.460 0.001 0.000 0.279 207 C C 2.569 177.618 174.990 0.099 0.000 1.288 207 C CA 0.675 59.496 59.018 -0.329 0.000 1.764 207 C CB -0.736 26.774 27.740 -0.384 0.000 1.974 207 C HN 0.449 nan 8.230 nan 0.000 0.498 208 E N -0.328 119.978 120.200 0.177 0.000 2.169 208 E HA -0.227 4.124 4.350 0.001 0.000 0.202 208 E C 1.440 178.195 176.600 0.258 0.000 1.016 208 E CA 1.872 58.418 56.400 0.243 0.000 0.817 208 E CB -0.211 29.650 29.700 0.269 0.000 0.736 208 E HN 0.792 nan 8.360 nan 0.000 0.462 209 Y N -0.670 119.663 120.300 0.056 0.000 2.510 209 Y HA 0.369 4.920 4.550 0.001 0.000 0.273 209 Y C 0.585 176.577 175.900 0.153 0.000 1.119 209 Y CA 0.165 58.334 58.100 0.114 0.000 1.286 209 Y CB 0.356 38.927 38.460 0.186 0.000 1.061 209 Y HN -0.068 nan 8.280 nan 0.000 0.542 210 E N 0.006 120.425 120.200 0.365 0.000 2.256 210 E HA 0.202 4.553 4.350 0.001 0.000 0.267 210 E C -1.253 175.581 176.600 0.389 0.000 0.892 210 E CA -0.831 55.794 56.400 0.374 0.000 0.775 210 E CB 1.147 31.096 29.700 0.415 0.000 1.207 210 E HN -0.096 nan 8.360 nan 0.000 0.420 211 D N 3.686 124.176 120.400 0.149 0.000 2.458 211 D HA 0.105 4.746 4.640 0.001 0.000 0.243 211 D C -2.168 173.839 176.300 -0.490 0.000 1.146 211 D CA -1.134 52.816 54.000 -0.085 0.000 0.877 211 D CB 0.823 41.564 40.800 -0.098 0.000 1.176 211 D HN 0.181 nan 8.370 nan 0.000 0.461 212 P HA 0.059 nan 4.420 nan 0.000 0.274 212 P C -1.765 175.093 177.300 -0.736 0.000 1.264 212 P CA -0.614 61.655 63.100 -1.385 0.000 0.795 212 P CB 0.119 31.230 31.700 -0.981 0.000 1.064 213 P HA -0.002 nan 4.420 nan 0.000 0.216 213 P C -0.738 176.442 177.300 -0.200 0.000 1.151 213 P CA 0.901 63.820 63.100 -0.302 0.000 0.863 213 P CB -0.180 31.401 31.700 -0.198 0.000 0.790 214 N N 0.728 119.317 118.700 -0.186 0.000 2.556 214 N HA -0.102 4.639 4.740 0.001 0.000 0.276 214 N C 0.575 176.036 175.510 -0.082 0.000 1.259 214 N CA 0.914 53.889 53.050 -0.124 0.000 0.654 214 N CB -1.589 36.830 38.487 -0.112 0.000 0.889 214 N HN 0.330 nan 8.380 nan 0.000 0.547 215 E N -0.565 119.593 120.200 -0.070 0.000 2.279 215 E HA -0.222 4.128 4.350 0.001 0.000 0.205 215 E C 1.807 178.392 176.600 -0.026 0.000 1.028 215 E CA 1.981 58.356 56.400 -0.041 0.000 0.830 215 E CB -0.553 29.124 29.700 -0.039 0.000 0.736 215 E HN 0.686 nan 8.360 nan 0.000 0.478 216 G N 0.113 108.894 108.800 -0.033 0.000 2.776 216 G HA2 -0.087 3.873 3.960 0.001 0.000 0.209 216 G HA3 -0.087 3.873 3.960 0.001 0.000 0.209 216 G C -0.315 174.575 174.900 -0.017 0.000 1.145 216 G CA 0.231 45.317 45.100 -0.023 0.000 0.791 216 G HN 0.134 nan 8.290 nan 0.000 0.530 217 D N 0.582 120.970 120.400 -0.019 0.000 2.256 217 D HA 0.421 5.061 4.640 0.001 0.000 0.246 217 D C -2.330 173.979 176.300 0.015 0.000 1.042 217 D CA -1.274 52.717 54.000 -0.016 0.000 0.841 217 D CB 1.586 42.360 40.800 -0.044 0.000 1.223 217 D HN -0.075 nan 8.370 nan 0.000 0.470 218 P HA 0.109 nan 4.420 nan 0.000 0.269 218 P C -0.165 177.196 177.300 0.102 0.000 1.209 218 P CA -0.522 62.634 63.100 0.093 0.000 0.776 218 P CB 0.286 32.051 31.700 0.109 0.000 0.876 219 F N 2.002 121.979 119.950 0.045 0.000 2.612 219 F HA -0.029 4.499 4.527 0.001 0.000 0.389 219 F C 0.585 176.396 175.800 0.017 0.000 1.055 219 F CA -0.317 57.707 58.000 0.040 0.000 1.232 219 F CB -0.109 38.935 39.000 0.073 0.000 1.044 219 F HN 0.223 nan 8.300 nan 0.000 0.560 220 D N 6.218 126.116 120.400 -0.838 0.000 2.348 220 D HA -0.016 4.624 4.640 0.001 0.000 0.259 220 D C 0.437 175.950 176.300 -1.312 0.000 1.296 220 D CA 0.189 53.643 54.000 -0.910 0.000 0.931 220 D CB -0.036 40.443 40.800 -0.534 0.000 1.067 220 D HN 0.529 nan 8.370 nan 0.000 0.503 221 Y N 2.607 122.457 120.300 -0.751 0.000 2.201 221 Y HA 0.185 4.736 4.550 0.001 0.000 0.292 221 Y C 1.626 177.420 175.900 -0.176 0.000 1.119 221 Y CA 0.449 58.297 58.100 -0.421 0.000 1.127 221 Y CB -0.402 38.032 38.460 -0.042 0.000 1.019 221 Y HN 0.063 nan 8.280 nan 0.000 0.514 222 K N 1.722 122.080 120.400 -0.070 0.000 2.569 222 K HA 0.275 4.596 4.320 0.001 0.000 0.193 222 K C 0.681 177.242 176.600 -0.065 0.000 1.026 222 K CA 0.476 56.777 56.287 0.022 0.000 1.093 222 K CB -0.421 32.105 32.500 0.043 0.000 0.849 222 K HN 0.400 nan 8.250 nan 0.000 0.509 223 A N 1.408 124.137 122.820 -0.151 0.000 2.492 223 A HA 0.053 4.373 4.320 0.001 0.000 0.236 223 A C 0.278 177.846 177.584 -0.027 0.000 1.078 223 A CA 0.349 52.314 52.037 -0.119 0.000 0.773 223 A CB 0.402 19.290 19.000 -0.186 0.000 1.023 223 A HN 0.153 nan 8.150 nan 0.000 0.504 224 Q N -0.839 118.955 119.800 -0.010 0.000 2.421 224 Q HA 0.535 4.876 4.340 0.001 0.000 0.280 224 Q C -0.570 175.456 176.000 0.044 0.000 1.085 224 Q CA -0.514 55.312 55.803 0.037 0.000 0.807 224 Q CB 2.130 30.890 28.738 0.038 0.000 1.405 224 Q HN 1.002 nan 8.270 nan 0.000 0.419 225 A N 1.869 124.746 122.820 0.096 0.000 2.515 225 A HA 0.290 4.610 4.320 0.001 0.000 0.263 225 A C -0.354 177.253 177.584 0.039 0.000 1.096 225 A CA 0.752 52.839 52.037 0.083 0.000 0.769 225 A CB -0.263 18.825 19.000 0.147 0.000 1.040 225 A HN 0.555 nan 8.150 nan 0.000 0.505 226 D N 1.142 121.394 120.400 -0.248 0.000 2.769 226 D HA 0.477 5.118 4.640 0.001 0.000 0.219 226 D C -0.891 175.002 176.300 -0.679 0.000 1.245 226 D CA 0.775 54.582 54.000 -0.321 0.000 0.801 226 D CB 0.987 41.731 40.800 -0.095 0.000 1.598 226 D HN 0.790 nan 8.370 nan 0.000 0.485 227 T N 1.669 115.854 114.554 -0.615 0.000 1.884 227 T HA -0.113 4.237 4.350 0.001 0.000 0.603 227 T C -0.658 173.618 174.700 -0.707 0.000 0.914 227 T CA 0.275 62.097 62.100 -0.463 0.000 3.205 227 T CB -1.889 66.837 68.868 -0.237 0.000 1.886 227 T HN 0.273 nan 8.240 nan 0.000 0.439 228 F N 1.252 121.049 119.950 -0.256 0.000 2.508 228 F HA 0.594 5.122 4.527 0.001 0.000 0.325 228 F C 0.434 175.939 175.800 -0.491 0.000 1.090 228 F CA -1.277 56.550 58.000 -0.287 0.000 0.945 228 F CB 1.250 40.094 39.000 -0.260 0.000 1.156 228 F HN 0.424 nan 8.300 nan 0.000 0.463 229 Y N 2.707 122.877 120.300 -0.217 0.000 2.793 229 Y HA 0.368 4.918 4.550 0.001 0.000 0.374 229 Y C 0.094 175.809 175.900 -0.307 0.000 1.135 229 Y CA -0.490 57.441 58.100 -0.282 0.000 1.451 229 Y CB 0.021 38.305 38.460 -0.293 0.000 1.541 229 Y HN 0.389 nan 8.280 nan 0.000 0.546 230 M N 1.688 121.058 119.600 -0.382 0.000 2.217 230 M HA 0.119 4.599 4.480 0.001 0.000 0.354 230 M C -0.225 175.820 176.300 -0.426 0.000 1.225 230 M CA 0.226 55.295 55.300 -0.384 0.000 1.137 230 M CB 0.754 33.054 32.600 -0.501 0.000 1.576 230 M HN 0.444 nan 8.290 nan 0.000 0.461 231 N N 2.509 121.158 118.700 -0.084 0.000 2.354 231 N HA 0.501 5.241 4.740 0.001 0.000 0.287 231 N C -1.944 173.649 175.510 0.138 0.000 1.016 231 N CA -0.513 52.570 53.050 0.055 0.000 0.871 231 N CB 1.655 40.176 38.487 0.057 0.000 1.299 231 N HN 0.378 nan 8.380 nan 0.000 0.482 232 V N 2.988 123.034 119.914 0.221 0.000 2.417 232 V HA 0.381 4.502 4.120 0.001 0.000 0.291 232 V C 0.228 176.400 176.094 0.129 0.000 1.024 232 V CA -0.622 61.790 62.300 0.187 0.000 0.861 232 V CB 1.303 33.273 31.823 0.244 0.000 0.985 232 V HN 0.707 nan 8.190 nan 0.000 0.436 233 E N 2.076 122.332 120.200 0.093 0.000 2.561 233 E HA 0.676 5.027 4.350 0.001 0.000 0.254 233 E C -0.425 176.211 176.600 0.060 0.000 1.213 233 E CA -0.370 56.071 56.400 0.069 0.000 0.995 233 E CB 1.816 31.549 29.700 0.055 0.000 1.233 233 E HN 0.718 nan 8.360 nan 0.000 0.556 234 S N -1.152 114.576 115.700 0.047 0.000 2.566 234 S HA 0.193 4.664 4.470 0.001 0.000 0.273 234 S C 0.330 174.950 174.600 0.033 0.000 1.157 234 S CA -0.821 57.403 58.200 0.040 0.000 0.938 234 S CB 1.218 64.440 63.200 0.037 0.000 1.087 234 S HN 0.215 nan 8.310 nan 0.000 0.474 235 V N 2.123 122.056 119.914 0.031 0.000 2.379 235 V HA 0.368 4.489 4.120 0.001 0.000 0.245 235 V C 2.014 178.120 176.094 0.021 0.000 1.044 235 V CA 1.363 63.677 62.300 0.023 0.000 1.036 235 V CB -1.203 30.633 31.823 0.021 0.000 0.664 235 V HN 1.588 nan 8.190 nan 0.000 0.453 236 G N -0.332 108.483 108.800 0.025 0.000 2.870 236 G HA2 -0.168 3.792 3.960 0.001 0.000 0.216 236 G HA3 -0.168 3.792 3.960 0.001 0.000 0.216 236 G C 0.951 175.869 174.900 0.030 0.000 0.973 236 G CA 0.564 45.679 45.100 0.024 0.000 0.807 236 G HN 0.552 nan 8.290 nan 0.000 0.573 237 S N -0.451 115.270 115.700 0.034 0.000 2.406 237 S HA 0.375 4.846 4.470 0.001 0.000 0.228 237 S C 0.687 175.312 174.600 0.041 0.000 1.020 237 S CA 0.920 59.145 58.200 0.041 0.000 0.965 237 S CB 0.333 63.564 63.200 0.051 0.000 0.798 237 S HN 0.386 nan 8.310 nan 0.000 0.488 238 I N 2.130 122.722 120.570 0.037 0.000 2.499 238 I HA 0.452 4.623 4.170 0.001 0.000 0.288 238 I C -2.905 173.228 176.117 0.026 0.000 1.048 238 I CA -2.534 58.785 61.300 0.031 0.000 1.062 238 I CB 2.086 40.105 38.000 0.031 0.000 1.238 238 I HN -0.157 nan 8.210 nan 0.000 0.426 239 P HA 0.048 nan 4.420 nan 0.000 0.266 239 P C 1.259 178.567 177.300 0.013 0.000 1.215 239 P CA -0.273 62.836 63.100 0.016 0.000 0.763 239 P CB 0.480 32.187 31.700 0.011 0.000 0.806 240 V N 2.647 122.572 119.914 0.018 0.000 2.319 240 V HA -0.410 3.711 4.120 0.001 0.000 0.264 240 V C 1.960 178.054 176.094 0.001 0.000 1.107 240 V CA 2.494 64.806 62.300 0.020 0.000 1.101 240 V CB -1.620 30.222 31.823 0.031 0.000 0.704 240 V HN 0.627 nan 8.190 nan 0.000 0.454 241 D N -0.333 120.059 120.400 -0.014 0.000 2.097 241 D HA -0.266 4.374 4.640 0.001 0.000 0.195 241 D C 2.030 178.309 176.300 -0.034 0.000 0.989 241 D CA 1.951 55.926 54.000 -0.041 0.000 0.827 241 D CB -0.353 40.424 40.800 -0.038 0.000 0.966 241 D HN 0.556 nan 8.370 nan 0.000 0.456 242 Q N 0.626 120.417 119.800 -0.015 0.000 2.124 242 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 242 Q C 2.796 178.794 176.000 -0.003 0.000 0.977 242 Q CA 0.576 56.373 55.803 -0.009 0.000 0.850 242 Q CB -0.542 28.195 28.738 -0.000 0.000 0.901 242 Q HN 0.322 nan 8.270 nan 0.000 0.429 243 V N 1.316 121.234 119.914 0.006 0.000 2.231 243 V HA -0.258 3.863 4.120 0.001 0.000 0.250 243 V C 2.506 178.605 176.094 0.009 0.000 1.058 243 V CA 2.254 64.564 62.300 0.017 0.000 1.022 243 V CB -1.124 30.717 31.823 0.030 0.000 0.640 243 V HN 0.349 nan 8.190 nan 0.000 0.445 244 V N -2.340 117.571 119.914 -0.006 0.000 3.305 244 V HA -0.019 4.102 4.120 0.001 0.000 0.269 244 V C 1.919 177.988 176.094 -0.042 0.000 1.157 244 V CA 1.178 63.465 62.300 -0.023 0.000 1.157 244 V CB -0.435 31.347 31.823 -0.069 0.000 0.772 244 V HN 0.293 nan 8.190 nan 0.000 0.498 245 V N 0.749 120.642 119.914 -0.036 0.000 2.326 245 V HA -0.000 4.120 4.120 0.001 0.000 0.238 245 V C 2.757 178.842 176.094 -0.014 0.000 1.038 245 V CA 1.778 64.060 62.300 -0.030 0.000 1.032 245 V CB -0.647 31.159 31.823 -0.029 0.000 0.675 245 V HN 0.376 nan 8.190 nan 0.000 0.467 246 R N 0.761 121.256 120.500 -0.007 0.000 2.159 246 R HA -0.100 4.240 4.340 0.001 0.000 0.237 246 R C 2.276 178.578 176.300 0.003 0.000 1.131 246 R CA 1.379 57.478 56.100 -0.000 0.000 0.982 246 R CB -0.916 29.387 30.300 0.005 0.000 0.868 246 R HN 0.612 nan 8.270 nan 0.000 0.453 247 G N 1.201 110.003 108.800 0.004 0.000 2.511 247 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 247 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 247 G C 1.361 176.263 174.900 0.004 0.000 1.218 247 G CA 1.046 46.151 45.100 0.008 0.000 0.788 247 G HN 0.228 nan 8.290 nan 0.000 0.560 248 I N 0.852 121.422 120.570 0.001 0.000 2.315 248 I HA -0.161 4.009 4.170 0.001 0.000 0.251 248 I C 2.322 178.437 176.117 -0.002 0.000 1.125 248 I CA 1.326 62.625 61.300 -0.001 0.000 1.392 248 I CB -0.237 37.761 38.000 -0.004 0.000 1.065 248 I HN 0.097 nan 8.210 nan 0.000 0.424 249 D N 0.604 121.003 120.400 -0.003 0.000 2.103 249 D HA -0.119 4.521 4.640 0.001 0.000 0.199 249 D C 2.208 178.508 176.300 0.001 0.000 0.978 249 D CA 1.593 55.592 54.000 -0.002 0.000 0.829 249 D CB -0.001 40.798 40.800 -0.003 0.000 0.981 249 D HN 0.204 nan 8.370 nan 0.000 0.464 250 T N 0.922 115.477 114.554 0.003 0.000 2.737 250 T HA -0.145 4.206 4.350 0.001 0.000 0.265 250 T C 1.916 176.616 174.700 0.001 0.000 1.038 250 T CA 0.827 62.930 62.100 0.005 0.000 1.144 250 T CB -0.477 68.397 68.868 0.009 0.000 0.866 250 T HN 0.066 nan 8.240 nan 0.000 0.434 251 L N 1.154 122.375 121.223 -0.002 0.000 2.089 251 L HA -0.166 4.174 4.340 0.001 0.000 0.213 251 L C 2.479 179.346 176.870 -0.006 0.000 1.079 251 L CA 1.815 56.651 54.840 -0.007 0.000 0.758 251 L CB -0.687 41.367 42.059 -0.009 0.000 0.891 251 L HN 0.281 nan 8.230 nan 0.000 0.433 252 Q N -0.974 118.824 119.800 -0.003 0.000 2.033 252 Q HA -0.186 4.154 4.340 0.001 0.000 0.196 252 Q C 2.257 178.256 176.000 -0.001 0.000 0.970 252 Q CA 1.271 57.072 55.803 -0.002 0.000 0.828 252 Q CB -0.016 28.721 28.738 -0.001 0.000 0.895 252 Q HN 0.489 nan 8.270 nan 0.000 0.440 253 K N 0.647 121.047 120.400 0.000 0.000 2.152 253 K HA -0.193 4.127 4.320 0.001 0.000 0.206 253 K C 1.837 178.438 176.600 0.002 0.000 1.048 253 K CA 1.700 57.988 56.287 0.003 0.000 0.933 253 K CB -0.020 32.483 32.500 0.006 0.000 0.721 253 K HN 0.167 nan 8.250 nan 0.000 0.447 254 K N -0.165 120.235 120.400 -0.001 0.000 2.374 254 K HA 0.085 4.405 4.320 0.001 0.000 0.196 254 K C 1.289 177.885 176.600 -0.007 0.000 1.023 254 K CA 0.185 56.469 56.287 -0.004 0.000 1.103 254 K CB 0.617 33.112 32.500 -0.007 0.000 0.848 254 K HN -0.190 nan 8.250 nan 0.000 0.528 255 V N 0.997 120.908 119.914 -0.006 0.000 2.649 255 V HA -0.049 4.071 4.120 0.001 0.000 0.248 255 V C 2.488 178.580 176.094 -0.004 0.000 1.054 255 V CA 1.542 63.838 62.300 -0.006 0.000 1.073 255 V CB -0.030 31.790 31.823 -0.005 0.000 0.699 255 V HN 0.532 nan 8.190 nan 0.000 0.463 256 A N 1.065 123.883 122.820 -0.002 0.000 1.865 256 A HA -0.254 4.067 4.320 0.001 0.000 0.217 256 A C 2.586 180.169 177.584 -0.001 0.000 1.191 256 A CA 2.500 54.536 52.037 -0.001 0.000 0.623 256 A CB -1.009 17.992 19.000 0.001 0.000 0.826 256 A HN 0.672 nan 8.150 nan 0.000 0.444 257 S N -0.245 115.454 115.700 -0.002 0.000 2.419 257 S HA -0.147 4.323 4.470 0.001 0.000 0.235 257 S C 1.855 176.452 174.600 -0.005 0.000 1.019 257 S CA 1.502 59.700 58.200 -0.003 0.000 0.982 257 S CB -0.720 62.477 63.200 -0.005 0.000 0.789 257 S HN 0.467 nan 8.310 nan 0.000 0.490 258 I N 0.470 121.036 120.570 -0.006 0.000 2.162 258 I HA -0.084 4.087 4.170 0.001 0.000 0.238 258 I C 2.516 178.631 176.117 -0.004 0.000 1.076 258 I CA 1.102 62.398 61.300 -0.006 0.000 1.353 258 I CB -0.348 37.647 38.000 -0.007 0.000 1.063 258 I HN 0.287 nan 8.210 nan 0.000 0.408 259 L N 0.223 121.444 121.223 -0.003 0.000 2.081 259 L HA -0.251 4.090 4.340 0.001 0.000 0.212 259 L C 2.271 179.140 176.870 -0.001 0.000 1.080 259 L CA 1.626 56.465 54.840 -0.002 0.000 0.754 259 L CB -0.424 41.635 42.059 -0.001 0.000 0.893 259 L HN 0.190 nan 8.230 nan 0.000 0.433 260 L N -0.379 120.843 121.223 -0.001 0.000 1.961 260 L HA -0.128 4.212 4.340 0.001 0.000 0.210 260 L C 2.564 179.433 176.870 -0.001 0.000 1.072 260 L CA 2.158 56.998 54.840 -0.000 0.000 0.749 260 L CB -1.152 40.907 42.059 0.001 0.000 0.889 260 L HN 0.245 nan 8.230 nan 0.000 0.432 261 A N -0.702 122.116 122.820 -0.002 0.000 2.042 261 A HA -0.238 4.082 4.320 0.001 0.000 0.222 261 A C 2.309 179.891 177.584 -0.003 0.000 1.167 261 A CA 2.101 54.136 52.037 -0.003 0.000 0.649 261 A CB -1.061 17.936 19.000 -0.006 0.000 0.809 261 A HN 0.562 nan 8.150 nan 0.000 0.457 262 L N -0.790 120.431 121.223 -0.002 0.000 2.131 262 L HA -0.150 4.191 4.340 0.001 0.000 0.210 262 L C 2.603 179.472 176.870 -0.001 0.000 1.092 262 L CA 1.754 56.593 54.840 -0.002 0.000 0.759 262 L CB -0.548 41.510 42.059 -0.002 0.000 0.903 262 L HN 0.458 nan 8.230 nan 0.000 0.435 263 T N -2.154 112.400 114.554 -0.000 0.000 2.985 263 T HA -0.118 4.232 4.350 0.001 0.000 0.266 263 T C 1.725 176.425 174.700 0.000 0.000 1.076 263 T CA 0.616 62.716 62.100 0.000 0.000 1.135 263 T CB 0.040 68.909 68.868 0.001 0.000 0.890 263 T HN 0.214 nan 8.240 nan 0.000 0.480 264 Q N 1.717 121.517 119.800 -0.000 0.000 1.946 264 Q HA 0.072 4.412 4.340 0.001 0.000 0.199 264 Q C 2.172 178.172 176.000 -0.000 0.000 0.979 264 Q CA 1.287 57.090 55.803 0.000 0.000 0.834 264 Q CB -0.546 28.192 28.738 -0.000 0.000 0.899 264 Q HN 0.681 nan 8.270 nan 0.000 0.431 265 M N -0.422 119.178 119.600 -0.001 0.000 2.748 265 M HA 0.048 4.529 4.480 0.001 0.000 0.241 265 M C -0.589 175.711 176.300 -0.001 0.000 1.080 265 M CA 1.206 56.505 55.300 -0.002 0.000 1.068 265 M CB 0.048 32.646 32.600 -0.003 0.000 1.536 265 M HN -0.140 nan 8.290 nan 0.000 0.540 266 D N 0.282 120.682 120.400 -0.001 0.000 3.139 266 D HA 0.114 4.755 4.640 0.001 0.000 0.268 266 D C 0.898 177.198 176.300 0.000 0.000 1.322 266 D CA 0.007 54.007 54.000 -0.000 0.000 0.940 266 D CB 0.391 41.191 40.800 -0.000 0.000 1.050 266 D HN 0.481 nan 8.370 nan 0.000 0.503 267 Q N -0.039 119.762 119.800 0.000 0.000 2.599 267 Q HA 0.254 4.594 4.340 0.001 0.000 0.229 267 Q C -0.362 175.639 176.000 0.000 0.000 0.800 267 Q CA 0.581 56.384 55.803 0.000 0.000 0.937 267 Q CB 0.832 29.571 28.738 0.001 0.000 1.285 267 Q HN 0.118 nan 8.270 nan 0.000 0.600 268 D N 0.000 120.400 120.400 0.000 0.000 6.856 268 D HA 0.000 4.640 4.640 0.001 0.000 0.175 268 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 268 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683