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 3max_1_C DATA FIRST_RESID 13 DATA SEQUENCE KKKVCYYYDG DIGNYYYGQG HPMKPHRIRM THNLLLNYGL YRKMEIYRPH DATA SEQUENCE KATAEEMTKY HSDEYIKFLR SIRPDNMSEY SKQMQRFNVG EDCPVFDGLF DATA SEQUENCE EFCQLSTGGS VAGAVKLNRQ QTDMAVNWAG GLHHAKKSEA SGFCYVNDIV DATA SEQUENCE LAILELLKYH QRVLYIDIDI HHGDGVEEAF YTTDRVMTVS FHKYGEYFPG DATA SEQUENCE TGDLRDIGAG KGKYYAVNFP MRDGIDDESY GQIFKPIISK VMEMYQPSAV DATA SEQUENCE VLQCGADSLS GDRLGCFNLT VKGHAKCVEV VKTFNLPLLM LGGGGYTIRN DATA SEQUENCE VARCWTYETA VALDCEIPNE LPYNDYFEYF GPDFKLHISP SNMTNQNTPE DATA SEQUENCE YMEKIKQRLF ENLRML 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.605 176.600 0.008 0.000 0.988 13 K CA 0.000 56.289 56.287 0.003 0.000 0.838 13 K CB 0.000 32.502 32.500 0.003 0.000 1.064 14 K N 1.840 122.246 120.400 0.009 0.000 2.339 14 K HA 0.259 4.579 4.320 0.001 0.000 0.286 14 K C -0.452 176.159 176.600 0.018 0.000 1.050 14 K CA -0.337 55.959 56.287 0.015 0.000 0.956 14 K CB 1.460 33.971 32.500 0.017 0.000 0.990 14 K HN 0.297 nan 8.250 nan 0.000 0.475 15 K N 2.609 123.024 120.400 0.025 0.000 2.201 15 K HA 0.232 4.552 4.320 0.001 0.000 0.278 15 K C -1.008 175.618 176.600 0.044 0.000 1.027 15 K CA -0.530 55.777 56.287 0.033 0.000 0.909 15 K CB 0.962 33.485 32.500 0.038 0.000 1.062 15 K HN 0.251 nan 8.250 nan 0.000 0.465 16 V N 4.649 124.593 119.914 0.050 0.000 2.448 16 V HA 0.308 4.429 4.120 0.001 0.000 0.295 16 V C -0.556 175.597 176.094 0.098 0.000 1.025 16 V CA -0.934 61.407 62.300 0.067 0.000 0.859 16 V CB 1.387 33.248 31.823 0.062 0.000 0.988 16 V HN 0.892 nan 8.190 nan 0.000 0.431 17 C N 4.757 124.130 119.300 0.122 0.000 2.382 17 C HA 0.685 5.146 4.460 0.001 0.000 0.327 17 C C -0.543 174.512 174.990 0.108 0.000 1.250 17 C CA -0.853 58.251 59.018 0.142 0.000 1.707 17 C CB 0.805 28.635 27.740 0.149 0.000 2.272 17 C HN 0.845 nan 8.230 nan 0.000 0.506 18 Y N 1.948 122.156 120.300 -0.154 0.000 2.406 18 Y HA 0.633 5.183 4.550 0.001 0.000 0.340 18 Y C -1.460 174.282 175.900 -0.263 0.000 0.975 18 Y CA -0.856 57.177 58.100 -0.112 0.000 1.056 18 Y CB 0.712 39.175 38.460 0.005 0.000 1.210 18 Y HN 0.710 nan 8.280 nan 0.000 0.448 19 Y N 6.630 126.764 120.300 -0.277 0.000 2.335 19 Y HA 0.506 5.057 4.550 0.001 0.000 0.338 19 Y C -1.108 174.669 175.900 -0.205 0.000 0.977 19 Y CA -0.829 57.193 58.100 -0.131 0.000 1.114 19 Y CB 1.396 39.778 38.460 -0.130 0.000 1.182 19 Y HN 0.649 nan 8.280 nan 0.000 0.463 20 Y N 2.478 122.755 120.300 -0.038 0.000 2.482 20 Y HA 0.362 4.913 4.550 0.001 0.000 0.334 20 Y C -1.911 173.980 175.900 -0.014 0.000 1.091 20 Y CA -1.013 57.047 58.100 -0.067 0.000 1.027 20 Y CB 1.648 40.069 38.460 -0.065 0.000 1.306 20 Y HN 0.623 nan 8.280 nan 0.000 0.446 21 D N 3.435 123.435 120.400 -0.666 0.000 2.481 21 D HA 0.254 4.895 4.640 0.001 0.000 0.246 21 D C 0.851 176.657 176.300 -0.823 0.000 1.109 21 D CA 0.168 53.859 54.000 -0.515 0.000 0.845 21 D CB 2.028 42.695 40.800 -0.222 0.000 1.160 21 D HN 0.987 nan 8.370 nan 0.000 0.534 22 G N 3.208 111.682 108.800 -0.543 0.000 2.516 22 G HA2 -0.264 3.696 3.960 0.001 0.000 0.221 22 G HA3 -0.264 3.696 3.960 0.001 0.000 0.221 22 G C 0.974 175.819 174.900 -0.091 0.000 1.107 22 G CA 0.484 45.439 45.100 -0.242 0.000 0.747 22 G HN 0.501 nan 8.290 nan 0.000 0.567 23 D N -0.131 120.228 120.400 -0.069 0.000 2.317 23 D HA -0.014 4.626 4.640 0.001 0.000 0.211 23 D C 2.208 178.602 176.300 0.157 0.000 0.966 23 D CA -0.103 53.914 54.000 0.028 0.000 0.876 23 D CB 0.017 40.864 40.800 0.077 0.000 0.927 23 D HN 0.300 nan 8.370 nan 0.000 0.519 24 I N 1.312 121.967 120.570 0.142 0.000 2.194 24 I HA -0.181 3.989 4.170 0.001 0.000 0.246 24 I C 2.125 178.500 176.117 0.430 0.000 1.093 24 I CA 1.467 62.971 61.300 0.339 0.000 1.355 24 I CB -0.381 37.679 38.000 0.100 0.000 1.046 24 I HN 0.010 nan 8.210 nan 0.000 0.413 25 G N -0.254 108.705 108.800 0.265 0.000 2.679 25 G HA2 -0.190 3.771 3.960 0.001 0.000 0.212 25 G HA3 -0.190 3.771 3.960 0.001 0.000 0.212 25 G C 1.279 176.307 174.900 0.213 0.000 1.137 25 G CA 0.471 45.737 45.100 0.277 0.000 0.787 25 G HN 0.410 nan 8.290 nan 0.000 0.534 26 N N -0.399 118.352 118.700 0.085 0.000 2.412 26 N HA 0.066 4.806 4.740 0.001 0.000 0.184 26 N C -0.433 174.959 175.510 -0.198 0.000 1.101 26 N CA -0.025 52.967 53.050 -0.097 0.000 0.881 26 N CB 0.131 38.487 38.487 -0.218 0.000 0.969 26 N HN 0.347 nan 8.380 nan 0.000 0.459 27 Y N -0.010 120.344 120.300 0.090 0.000 2.319 27 Y HA 0.186 4.736 4.550 0.001 0.000 0.328 27 Y C -0.248 175.566 175.900 -0.142 0.000 1.133 27 Y CA -0.511 57.570 58.100 -0.031 0.000 1.265 27 Y CB 0.524 38.947 38.460 -0.062 0.000 1.218 27 Y HN -0.021 nan 8.280 nan 0.000 0.508 28 Y N 2.950 123.063 120.300 -0.310 0.000 2.326 28 Y HA 0.247 4.797 4.550 0.001 0.000 0.329 28 Y C -0.347 175.156 175.900 -0.661 0.000 0.973 28 Y CA -1.730 56.167 58.100 -0.338 0.000 1.162 28 Y CB 0.348 38.711 38.460 -0.162 0.000 1.147 28 Y HN 0.719 nan 8.280 nan 0.000 0.456 29 Y N 3.639 123.199 120.300 -1.234 0.000 2.421 29 Y HA 0.180 4.730 4.550 0.001 0.000 0.292 29 Y C 1.499 176.928 175.900 -0.785 0.000 1.136 29 Y CA 1.115 58.521 58.100 -1.156 0.000 1.255 29 Y CB 0.222 38.048 38.460 -1.056 0.000 0.991 29 Y HN 0.818 nan 8.280 nan 0.000 0.552 30 G N 0.189 108.349 108.800 -1.068 0.000 2.406 30 G HA2 -0.094 3.867 3.960 0.001 0.000 0.680 30 G HA3 -0.094 3.867 3.960 0.001 0.000 0.680 30 G C -1.276 173.360 174.900 -0.441 0.000 1.338 30 G CA -0.776 43.981 45.100 -0.573 0.000 0.941 30 G HN 0.206 nan 8.290 nan 0.000 0.633 31 Q N 0.100 119.893 119.800 -0.011 0.000 2.274 31 Q HA 0.443 4.783 4.340 0.001 0.000 0.280 31 Q C 1.252 177.269 176.000 0.029 0.000 1.047 31 Q CA 0.748 56.617 55.803 0.110 0.000 0.907 31 Q CB 0.988 29.810 28.738 0.140 0.000 1.171 31 Q HN 2.693 nan 8.270 nan 0.000 0.381 32 G N 2.062 110.876 108.800 0.023 0.000 2.225 32 G HA2 -0.357 3.603 3.960 0.001 0.000 0.254 32 G HA3 -0.357 3.603 3.960 0.001 0.000 0.254 32 G C -0.093 174.763 174.900 -0.074 0.000 0.988 32 G CA 0.332 45.422 45.100 -0.017 0.000 0.625 32 G HN 0.973 nan 8.290 nan 0.000 0.527 33 H N 2.671 121.639 119.070 -0.171 0.000 2.848 33 H HA 0.403 4.959 4.556 0.001 0.000 0.317 33 H C -0.268 174.880 175.328 -0.301 0.000 1.046 33 H CA -0.478 55.413 56.048 -0.261 0.000 1.470 33 H CB 1.331 30.934 29.762 -0.265 0.000 1.483 33 H HN 0.095 nan 8.280 nan 0.000 0.548 34 P HA -0.161 nan 4.420 nan 0.000 0.222 34 P C 0.281 177.580 177.300 -0.001 0.000 1.147 34 P CA 0.620 63.581 63.100 -0.231 0.000 0.790 34 P CB 0.114 31.569 31.700 -0.409 0.000 0.780 35 M N 0.972 120.494 119.600 -0.131 0.000 2.292 35 M HA 0.191 4.672 4.480 0.001 0.000 0.342 35 M C -0.482 175.648 176.300 -0.283 0.000 1.538 35 M CA 0.165 55.328 55.300 -0.229 0.000 1.163 35 M CB -0.328 31.770 32.600 -0.836 0.000 1.823 35 M HN -0.387 nan 8.290 nan 0.000 0.462 36 K N 7.284 127.631 120.400 -0.088 0.000 2.478 36 K HA 0.414 4.735 4.320 0.001 0.000 0.236 36 K C -2.165 174.480 176.600 0.074 0.000 1.021 36 K CA -1.585 54.705 56.287 0.006 0.000 1.010 36 K CB 0.960 33.499 32.500 0.066 0.000 1.331 36 K HN 0.334 nan 8.250 nan 0.000 0.470 37 P HA -0.206 nan 4.420 nan 0.000 0.220 37 P C 0.770 178.221 177.300 0.252 0.000 1.144 37 P CA 1.012 64.267 63.100 0.259 0.000 0.800 37 P CB 0.177 32.078 31.700 0.335 0.000 0.772 38 H N 1.201 120.332 119.070 0.102 0.000 2.460 38 H HA -0.173 4.383 4.556 0.001 0.000 0.297 38 H C 2.052 177.357 175.328 -0.039 0.000 1.103 38 H CA 1.732 57.798 56.048 0.030 0.000 1.292 38 H CB -0.273 29.474 29.762 -0.025 0.000 1.376 38 H HN 0.059 nan 8.280 nan 0.000 0.531 39 R N 0.252 120.711 120.500 -0.069 0.000 2.159 39 R HA -0.104 4.237 4.340 0.001 0.000 0.237 39 R C 1.389 177.680 176.300 -0.016 0.000 1.131 39 R CA 1.644 57.657 56.100 -0.145 0.000 0.982 39 R CB -0.372 29.871 30.300 -0.096 0.000 0.868 39 R HN 0.335 nan 8.270 nan 0.000 0.453 40 I N 1.427 122.088 120.570 0.152 0.000 2.286 40 I HA -0.141 4.030 4.170 0.001 0.000 0.245 40 I C 2.746 179.050 176.117 0.311 0.000 1.104 40 I CA 1.240 62.734 61.300 0.324 0.000 1.397 40 I CB -1.145 37.094 38.000 0.398 0.000 1.072 40 I HN 0.256 nan 8.210 nan 0.000 0.417 41 R N 1.037 121.653 120.500 0.193 0.000 2.081 41 R HA -0.123 4.218 4.340 0.001 0.000 0.235 41 R C 2.394 178.696 176.300 0.002 0.000 1.131 41 R CA 1.362 57.584 56.100 0.204 0.000 0.960 41 R CB -0.127 30.254 30.300 0.135 0.000 0.856 41 R HN 0.186 nan 8.270 nan 0.000 0.436 42 M N -0.258 119.099 119.600 -0.405 0.000 2.080 42 M HA -0.171 4.309 4.480 0.001 0.000 0.260 42 M C 2.133 178.421 176.300 -0.020 0.000 1.068 42 M CA 2.248 57.281 55.300 -0.446 0.000 1.109 42 M CB -0.366 31.815 32.600 -0.699 0.000 1.342 42 M HN 0.240 nan 8.290 nan 0.000 0.405 43 T N -1.173 113.401 114.554 0.034 0.000 2.652 43 T HA -0.241 4.109 4.350 0.001 0.000 0.267 43 T C 1.647 176.447 174.700 0.167 0.000 1.039 43 T CA 2.020 64.195 62.100 0.124 0.000 1.153 43 T CB -0.579 68.421 68.868 0.220 0.000 0.863 43 T HN 0.460 nan 8.240 nan 0.000 0.428 44 H N 1.628 120.737 119.070 0.066 0.000 2.290 44 H HA -0.049 4.508 4.556 0.001 0.000 0.298 44 H C 2.354 177.653 175.328 -0.049 0.000 1.087 44 H CA 2.036 58.042 56.048 -0.071 0.000 1.291 44 H CB -0.492 28.931 29.762 -0.564 0.000 1.369 44 H HN 0.286 nan 8.280 nan 0.000 0.492 45 N N -0.236 118.474 118.700 0.017 0.000 2.120 45 N HA -0.160 4.581 4.740 0.001 0.000 0.188 45 N C 2.032 177.535 175.510 -0.012 0.000 1.024 45 N CA 1.249 54.301 53.050 0.004 0.000 0.852 45 N CB -0.138 38.484 38.487 0.225 0.000 1.003 45 N HN 0.354 nan 8.380 nan 0.000 0.424 46 L N 1.793 123.053 121.223 0.061 0.000 1.994 46 L HA -0.075 4.266 4.340 0.001 0.000 0.208 46 L C 2.372 179.301 176.870 0.099 0.000 1.071 46 L CA 1.282 56.155 54.840 0.055 0.000 0.745 46 L CB -0.951 41.141 42.059 0.055 0.000 0.892 46 L HN 0.181 nan 8.230 nan 0.000 0.431 47 L N -1.118 120.149 121.223 0.073 0.000 2.021 47 L HA -0.322 4.019 4.340 0.001 0.000 0.215 47 L C 2.590 179.476 176.870 0.027 0.000 1.074 47 L CA 1.769 56.644 54.840 0.057 0.000 0.760 47 L CB -0.714 41.329 42.059 -0.026 0.000 0.889 47 L HN 0.342 nan 8.230 nan 0.000 0.433 48 L N -0.618 120.528 121.223 -0.128 0.000 2.017 48 L HA -0.229 4.111 4.340 0.001 0.000 0.208 48 L C 2.371 179.270 176.870 0.049 0.000 1.073 48 L CA 1.267 56.041 54.840 -0.110 0.000 0.745 48 L CB -0.688 41.143 42.059 -0.379 0.000 0.894 48 L HN 0.413 nan 8.230 nan 0.000 0.432 49 N N -0.710 117.984 118.700 -0.010 0.000 2.309 49 N HA -0.183 4.557 4.740 0.001 0.000 0.182 49 N C 1.696 177.201 175.510 -0.008 0.000 1.018 49 N CA 1.148 54.185 53.050 -0.021 0.000 0.876 49 N CB -0.119 38.313 38.487 -0.091 0.000 0.972 49 N HN 0.316 nan 8.380 nan 0.000 0.434 50 Y N 0.561 120.870 120.300 0.016 0.000 2.571 50 Y HA 0.031 4.582 4.550 0.001 0.000 0.294 50 Y C 1.811 177.722 175.900 0.018 0.000 1.141 50 Y CA 0.720 58.828 58.100 0.013 0.000 1.308 50 Y CB -0.268 38.190 38.460 -0.003 0.000 1.002 50 Y HN 0.180 nan 8.280 nan 0.000 0.551 51 G N -0.420 108.508 108.800 0.212 0.000 2.143 51 G HA2 -0.298 3.662 3.960 0.001 0.000 0.249 51 G HA3 -0.298 3.662 3.960 0.001 0.000 0.249 51 G C 0.986 175.804 174.900 -0.136 0.000 0.981 51 G CA 0.457 45.605 45.100 0.080 0.000 0.665 51 G HN 0.419 nan 8.290 nan 0.000 0.528 52 L N -0.337 120.894 121.223 0.013 0.000 2.362 52 L HA -0.039 4.301 4.340 0.001 0.000 0.219 52 L C 2.673 179.471 176.870 -0.120 0.000 1.134 52 L CA 1.652 56.453 54.840 -0.065 0.000 0.807 52 L CB -0.677 41.367 42.059 -0.025 0.000 0.927 52 L HN 0.651 nan 8.230 nan 0.000 0.447 53 Y N -0.779 119.439 120.300 -0.137 0.000 2.403 53 Y HA -0.075 4.476 4.550 0.001 0.000 0.291 53 Y C 2.420 178.264 175.900 -0.093 0.000 1.143 53 Y CA 0.413 58.423 58.100 -0.151 0.000 1.257 53 Y CB -0.613 37.754 38.460 -0.155 0.000 0.984 53 Y HN -0.070 nan 8.280 nan 0.000 0.550 54 R N 1.180 121.178 120.500 -0.837 0.000 2.237 54 R HA -0.014 4.327 4.340 0.001 0.000 0.219 54 R C 0.802 176.946 176.300 -0.260 0.000 1.080 54 R CA 1.013 56.760 56.100 -0.589 0.000 0.995 54 R CB -0.168 29.754 30.300 -0.629 0.000 0.875 54 R HN 0.500 nan 8.270 nan 0.000 0.462 55 K N -0.080 120.202 120.400 -0.197 0.000 2.413 55 K HA 0.232 4.553 4.320 0.001 0.000 0.204 55 K C 0.488 177.051 176.600 -0.062 0.000 1.041 55 K CA 0.000 56.222 56.287 -0.109 0.000 1.082 55 K CB 0.737 33.180 32.500 -0.095 0.000 0.871 55 K HN 0.066 nan 8.250 nan 0.000 0.535 56 M N -1.478 118.087 119.600 -0.059 0.000 2.569 56 M HA 0.433 4.914 4.480 0.001 0.000 0.279 56 M C -1.694 174.597 176.300 -0.015 0.000 1.253 56 M CA -0.801 54.490 55.300 -0.016 0.000 0.867 56 M CB 2.091 34.694 32.600 0.004 0.000 1.727 56 M HN -0.243 nan 8.290 nan 0.000 0.467 57 E N 2.306 122.513 120.200 0.012 0.000 2.152 57 E HA 0.469 4.819 4.350 0.001 0.000 0.285 57 E C -1.080 175.476 176.600 -0.073 0.000 1.043 57 E CA -0.255 56.110 56.400 -0.059 0.000 0.839 57 E CB 1.448 31.164 29.700 0.027 0.000 1.069 57 E HN 0.503 nan 8.360 nan 0.000 0.399 58 I N 3.969 124.441 120.570 -0.162 0.000 2.331 58 I HA 0.231 4.401 4.170 0.001 0.000 0.292 58 I C -0.701 175.256 176.117 -0.266 0.000 0.998 58 I CA -0.549 60.732 61.300 -0.032 0.000 1.267 58 I CB 0.485 38.545 38.000 0.101 0.000 1.386 58 I HN 0.435 nan 8.210 nan 0.000 0.476 59 Y N 4.664 124.894 120.300 -0.118 0.000 2.446 59 Y HA 0.458 5.008 4.550 0.001 0.000 0.345 59 Y C 0.170 176.091 175.900 0.035 0.000 0.984 59 Y CA -0.866 57.173 58.100 -0.101 0.000 1.058 59 Y CB 1.668 39.960 38.460 -0.279 0.000 1.220 59 Y HN 0.448 nan 8.280 nan 0.000 0.455 60 R N 5.024 125.669 120.500 0.241 0.000 2.234 60 R HA 0.373 4.714 4.340 0.001 0.000 0.324 60 R C -2.692 173.753 176.300 0.242 0.000 1.054 60 R CA -1.602 54.612 56.100 0.190 0.000 0.912 60 R CB 0.486 30.859 30.300 0.122 0.000 1.030 60 R HN 0.387 nan 8.270 nan 0.000 0.455 61 P HA 0.073 nan 4.420 nan 0.000 0.278 61 P C -0.899 176.444 177.300 0.072 0.000 1.238 61 P CA -0.262 62.953 63.100 0.193 0.000 0.794 61 P CB 0.663 32.389 31.700 0.043 0.000 0.955 62 H N 1.071 120.157 119.070 0.026 0.000 2.972 62 H HA 0.135 4.691 4.556 0.001 0.000 0.343 62 H C -0.227 175.074 175.328 -0.044 0.000 1.054 62 H CA 0.093 56.139 56.048 -0.004 0.000 1.412 62 H CB 0.204 29.959 29.762 -0.011 0.000 1.385 62 H HN 0.327 nan 8.280 nan 0.000 0.600 63 K N 1.886 122.200 120.400 -0.143 0.000 2.451 63 K HA 0.256 4.577 4.320 0.001 0.000 0.280 63 K C 0.198 176.660 176.600 -0.230 0.000 1.020 63 K CA 0.008 56.160 56.287 -0.225 0.000 1.008 63 K CB 0.526 32.954 32.500 -0.120 0.000 0.917 63 K HN 0.744 nan 8.250 nan 0.000 0.478 64 A N 3.039 125.664 122.820 -0.325 0.000 2.488 64 A HA 0.076 4.397 4.320 0.001 0.000 0.249 64 A C 0.614 178.146 177.584 -0.086 0.000 1.083 64 A CA -0.253 51.684 52.037 -0.166 0.000 0.768 64 A CB -0.085 18.801 19.000 -0.190 0.000 1.017 64 A HN 0.772 nan 8.150 nan 0.000 0.496 65 T N -0.156 114.413 114.554 0.025 0.000 2.849 65 T HA 0.497 4.847 4.350 0.001 0.000 0.284 65 T C 1.384 176.150 174.700 0.111 0.000 1.004 65 T CA -0.082 62.060 62.100 0.070 0.000 1.021 65 T CB 1.217 70.134 68.868 0.081 0.000 1.013 65 T HN 1.197 nan 8.240 nan 0.000 0.527 66 A N 0.972 123.916 122.820 0.207 0.000 1.908 66 A HA -0.094 4.227 4.320 0.001 0.000 0.218 66 A C 2.202 179.857 177.584 0.118 0.000 1.181 66 A CA 1.875 54.048 52.037 0.226 0.000 0.627 66 A CB -1.104 17.975 19.000 0.131 0.000 0.818 66 A HN 0.927 nan 8.150 nan 0.000 0.445 67 E N -0.404 119.848 120.200 0.087 0.000 2.058 67 E HA -0.191 4.159 4.350 0.001 0.000 0.194 67 E C 1.984 178.631 176.600 0.079 0.000 0.997 67 E CA 1.530 57.970 56.400 0.068 0.000 0.801 67 E CB -0.276 29.456 29.700 0.053 0.000 0.746 67 E HN 0.727 nan 8.360 nan 0.000 0.450 68 E N 0.419 120.669 120.200 0.082 0.000 2.070 68 E HA -0.202 4.149 4.350 0.001 0.000 0.197 68 E C 1.885 178.553 176.600 0.112 0.000 1.004 68 E CA 1.617 58.069 56.400 0.086 0.000 0.805 68 E CB -0.202 29.546 29.700 0.080 0.000 0.744 68 E HN 0.266 nan 8.360 nan 0.000 0.451 69 M N 0.012 119.686 119.600 0.124 0.000 2.149 69 M HA -0.138 4.342 4.480 0.001 0.000 0.261 69 M C 2.113 178.558 176.300 0.242 0.000 1.064 69 M CA 2.081 57.497 55.300 0.194 0.000 1.102 69 M CB -0.560 32.131 32.600 0.153 0.000 1.369 69 M HN 0.272 nan 8.290 nan 0.000 0.408 70 T N -2.164 112.486 114.554 0.160 0.000 3.163 70 T HA 0.003 4.354 4.350 0.001 0.000 0.260 70 T C 1.369 176.131 174.700 0.104 0.000 1.156 70 T CA 0.510 62.688 62.100 0.130 0.000 1.072 70 T CB -0.304 68.612 68.868 0.082 0.000 0.937 70 T HN 0.369 nan 8.240 nan 0.000 0.528 71 K N -0.561 119.912 120.400 0.122 0.000 2.209 71 K HA -0.031 4.290 4.320 0.001 0.000 0.204 71 K C 1.490 178.178 176.600 0.146 0.000 1.048 71 K CA 1.349 57.704 56.287 0.114 0.000 0.940 71 K CB -0.099 32.471 32.500 0.116 0.000 0.729 71 K HN 0.617 nan 8.250 nan 0.000 0.451 72 Y N -0.590 119.705 120.300 -0.009 0.000 2.769 72 Y HA 0.097 4.647 4.550 0.001 0.000 0.266 72 Y C 0.714 176.523 175.900 -0.151 0.000 1.091 72 Y CA -0.310 57.712 58.100 -0.129 0.000 1.272 72 Y CB 0.671 38.977 38.460 -0.256 0.000 1.469 72 Y HN -0.059 nan 8.280 nan 0.000 0.475 73 H N 1.425 120.516 119.070 0.034 0.000 2.690 73 H HA 0.179 4.735 4.556 0.001 0.000 0.365 73 H C 0.445 175.769 175.328 -0.007 0.000 1.142 73 H CA 0.491 56.543 56.048 0.007 0.000 1.417 73 H CB 1.153 31.052 29.762 0.228 0.000 1.446 73 H HN 0.267 nan 8.280 nan 0.000 0.599 74 S N 1.167 116.946 115.700 0.132 0.000 2.572 74 S HA -0.031 4.440 4.470 0.001 0.000 0.279 74 S C 0.576 175.238 174.600 0.103 0.000 1.341 74 S CA -0.529 57.721 58.200 0.084 0.000 1.043 74 S CB 0.727 63.977 63.200 0.082 0.000 0.887 74 S HN 0.502 nan 8.310 nan 0.000 0.516 75 D N 1.270 121.708 120.400 0.063 0.000 2.104 75 D HA -0.107 4.534 4.640 0.001 0.000 0.194 75 D C 1.894 178.210 176.300 0.027 0.000 0.994 75 D CA 1.467 55.490 54.000 0.039 0.000 0.830 75 D CB -0.052 40.769 40.800 0.034 0.000 0.959 75 D HN 0.637 nan 8.370 nan 0.000 0.452 76 E N -0.285 119.959 120.200 0.074 0.000 2.085 76 E HA -0.202 4.148 4.350 0.001 0.000 0.194 76 E C 1.988 178.561 176.600 -0.046 0.000 0.994 76 E CA 0.737 57.212 56.400 0.125 0.000 0.801 76 E CB -0.343 29.522 29.700 0.275 0.000 0.743 76 E HN 0.445 nan 8.360 nan 0.000 0.453 77 Y N 1.326 121.384 120.300 -0.404 0.000 2.163 77 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 77 Y C 2.129 177.800 175.900 -0.381 0.000 1.136 77 Y CA 1.040 58.611 58.100 -0.881 0.000 1.147 77 Y CB -0.306 37.806 38.460 -0.579 0.000 0.987 77 Y HN -0.073 nan 8.280 nan 0.000 0.509 78 I N 0.868 121.252 120.570 -0.310 0.000 2.315 78 I HA -0.258 3.913 4.170 0.001 0.000 0.248 78 I C 2.366 178.288 176.117 -0.325 0.000 1.117 78 I CA 1.576 62.678 61.300 -0.329 0.000 1.404 78 I CB -1.333 36.604 38.000 -0.106 0.000 1.071 78 I HN 0.258 nan 8.210 nan 0.000 0.419 79 K N 0.776 121.052 120.400 -0.207 0.000 2.057 79 K HA -0.241 4.080 4.320 0.001 0.000 0.207 79 K C 2.363 178.848 176.600 -0.191 0.000 1.049 79 K CA 1.416 57.596 56.287 -0.179 0.000 0.931 79 K CB -0.390 32.080 32.500 -0.050 0.000 0.714 79 K HN 0.145 nan 8.250 nan 0.000 0.440 80 F N 1.470 121.248 119.950 -0.286 0.000 2.102 80 F HA -0.175 4.352 4.527 0.001 0.000 0.298 80 F C 1.604 177.158 175.800 -0.409 0.000 1.105 80 F CA 1.454 59.289 58.000 -0.275 0.000 1.239 80 F CB -0.152 38.739 39.000 -0.181 0.000 0.991 80 F HN -0.038 nan 8.300 nan 0.000 0.474 81 L N 0.101 121.034 121.223 -0.483 0.000 2.131 81 L HA -0.201 4.140 4.340 0.001 0.000 0.210 81 L C 2.579 179.087 176.870 -0.605 0.000 1.092 81 L CA 1.379 55.888 54.840 -0.551 0.000 0.759 81 L CB -0.646 41.178 42.059 -0.392 0.000 0.903 81 L HN 0.125 nan 8.230 nan 0.000 0.435 82 R N -0.995 119.035 120.500 -0.783 0.000 2.148 82 R HA -0.048 4.292 4.340 0.001 0.000 0.223 82 R C 2.305 178.251 176.300 -0.590 0.000 1.088 82 R CA 1.209 56.728 56.100 -0.969 0.000 0.985 82 R CB -0.046 29.660 30.300 -0.990 0.000 0.880 82 R HN 0.246 nan 8.270 nan 0.000 0.451 83 S N 0.336 115.699 115.700 -0.562 0.000 2.468 83 S HA 0.082 4.553 4.470 0.001 0.000 0.226 83 S C 0.658 174.897 174.600 -0.603 0.000 1.051 83 S CA -0.364 57.559 58.200 -0.461 0.000 0.943 83 S CB 0.194 63.192 63.200 -0.337 0.000 0.810 83 S HN 0.087 nan 8.310 nan 0.000 0.509 84 I N 3.337 123.352 120.570 -0.924 0.000 2.618 84 I HA 0.093 4.264 4.170 0.001 0.000 0.284 84 I C -0.052 175.758 176.117 -0.512 0.000 1.146 84 I CA 0.366 61.113 61.300 -0.920 0.000 1.425 84 I CB 0.291 37.534 38.000 -1.263 0.000 1.383 84 I HN 0.029 nan 8.210 nan 0.000 0.562 85 R N 6.844 127.150 120.500 -0.323 0.000 2.795 85 R HA 0.366 4.706 4.340 0.001 0.000 0.275 85 R C -2.186 174.046 176.300 -0.113 0.000 0.981 85 R CA -1.779 54.207 56.100 -0.190 0.000 0.917 85 R CB 0.719 30.950 30.300 -0.115 0.000 1.202 85 R HN 0.280 nan 8.270 nan 0.000 0.469 86 P HA -0.188 nan 4.420 nan 0.000 0.217 86 P C 0.531 177.833 177.300 0.004 0.000 1.148 86 P CA 1.497 64.584 63.100 -0.022 0.000 0.828 86 P CB 0.204 31.906 31.700 0.004 0.000 0.783 87 D N -1.819 118.582 120.400 0.001 0.000 2.340 87 D HA -0.057 4.584 4.640 0.001 0.000 0.220 87 D C 0.802 177.125 176.300 0.037 0.000 1.039 87 D CA 0.334 54.345 54.000 0.019 0.000 0.866 87 D CB -1.043 39.765 40.800 0.014 0.000 0.913 87 D HN 0.223 nan 8.370 nan 0.000 0.523 88 N N -0.182 118.550 118.700 0.053 0.000 2.170 88 N HA 0.054 4.795 4.740 0.001 0.000 0.222 88 N C 1.249 176.885 175.510 0.210 0.000 1.218 88 N CA -0.194 52.929 53.050 0.122 0.000 0.889 88 N CB -0.404 38.180 38.487 0.162 0.000 1.083 88 N HN 0.053 nan 8.380 nan 0.000 0.520 89 M N 0.361 120.048 119.600 0.146 0.000 2.192 89 M HA -0.153 4.327 4.480 0.001 0.000 0.259 89 M C 1.372 177.788 176.300 0.194 0.000 1.071 89 M CA 1.564 56.974 55.300 0.184 0.000 1.082 89 M CB -0.470 32.199 32.600 0.115 0.000 1.373 89 M HN 0.160 nan 8.290 nan 0.000 0.408 90 S N 0.556 116.331 115.700 0.125 0.000 2.370 90 S HA -0.183 4.287 4.470 0.001 0.000 0.226 90 S C 1.584 176.217 174.600 0.055 0.000 1.033 90 S CA 1.577 59.823 58.200 0.078 0.000 1.011 90 S CB -0.471 62.757 63.200 0.047 0.000 0.852 90 S HN 0.577 nan 8.310 nan 0.000 0.457 91 E N -0.315 119.906 120.200 0.036 0.000 2.347 91 E HA -0.030 4.320 4.350 0.001 0.000 0.196 91 E C 0.376 176.834 176.600 -0.237 0.000 1.008 91 E CA 0.708 57.027 56.400 -0.136 0.000 0.852 91 E CB -0.051 29.494 29.700 -0.259 0.000 0.783 91 E HN 0.656 nan 8.360 nan 0.000 0.505 92 Y N -0.491 119.868 120.300 0.098 0.000 2.660 92 Y HA 0.097 4.648 4.550 0.001 0.000 0.254 92 Y C 1.915 177.910 175.900 0.157 0.000 1.176 92 Y CA -0.159 58.046 58.100 0.175 0.000 1.195 92 Y CB 0.509 39.145 38.460 0.293 0.000 1.190 92 Y HN 0.046 nan 8.280 nan 0.000 0.535 93 S N -0.347 115.465 115.700 0.186 0.000 2.383 93 S HA -0.206 4.264 4.470 0.001 0.000 0.229 93 S C 1.973 176.612 174.600 0.064 0.000 1.030 93 S CA 1.069 59.343 58.200 0.123 0.000 1.002 93 S CB -0.025 63.219 63.200 0.072 0.000 0.829 93 S HN 0.196 nan 8.310 nan 0.000 0.467 94 K N 1.356 121.775 120.400 0.030 0.000 2.057 94 K HA 0.036 4.356 4.320 0.001 0.000 0.206 94 K C 2.562 179.087 176.600 -0.125 0.000 1.050 94 K CA 1.257 57.518 56.287 -0.043 0.000 0.935 94 K CB -0.626 31.845 32.500 -0.049 0.000 0.715 94 K HN 0.554 nan 8.250 nan 0.000 0.439 95 Q N 0.158 119.926 119.800 -0.053 0.000 2.084 95 Q HA -0.058 4.282 4.340 0.001 0.000 0.202 95 Q C 2.228 177.965 176.000 -0.439 0.000 0.978 95 Q CA 1.275 56.934 55.803 -0.239 0.000 0.844 95 Q CB -0.233 28.680 28.738 0.291 0.000 0.898 95 Q HN 0.376 nan 8.270 nan 0.000 0.426 96 M N 0.309 119.875 119.600 -0.058 0.000 2.159 96 M HA -0.218 4.263 4.480 0.001 0.000 0.263 96 M C 2.308 178.583 176.300 -0.043 0.000 1.063 96 M CA 1.491 56.817 55.300 0.043 0.000 1.110 96 M CB -0.203 32.538 32.600 0.235 0.000 1.374 96 M HN 0.196 nan 8.290 nan 0.000 0.411 97 Q N 0.424 120.169 119.800 -0.090 0.000 2.083 97 Q HA -0.161 4.180 4.340 0.001 0.000 0.198 97 Q C 2.102 177.980 176.000 -0.204 0.000 0.969 97 Q CA 1.298 57.040 55.803 -0.102 0.000 0.838 97 Q CB 0.014 28.704 28.738 -0.081 0.000 0.900 97 Q HN 0.367 nan 8.270 nan 0.000 0.436 98 R N -0.721 119.544 120.500 -0.392 0.000 2.083 98 R HA -0.141 4.200 4.340 0.001 0.000 0.237 98 R C 0.899 176.883 176.300 -0.526 0.000 1.137 98 R CA 1.696 57.441 56.100 -0.591 0.000 0.951 98 R CB -0.061 29.627 30.300 -1.020 0.000 0.851 98 R HN 0.284 nan 8.270 nan 0.000 0.434 99 F N 0.162 119.972 119.950 -0.233 0.000 2.664 99 F HA 0.242 4.770 4.527 0.001 0.000 0.303 99 F C 0.465 176.215 175.800 -0.083 0.000 1.092 99 F CA -0.396 57.472 58.000 -0.221 0.000 1.305 99 F CB -0.383 38.462 39.000 -0.259 0.000 1.054 99 F HN 0.093 nan 8.300 nan 0.000 0.565 100 N N 0.782 119.521 118.700 0.065 0.000 2.740 100 N HA -0.188 4.553 4.740 0.001 0.000 0.248 100 N C -1.248 174.378 175.510 0.194 0.000 1.062 100 N CA 0.323 53.431 53.050 0.097 0.000 0.704 100 N CB -1.220 37.306 38.487 0.064 0.000 0.968 100 N HN 0.016 nan 8.380 nan 0.000 0.547 101 V N -0.709 119.362 119.914 0.261 0.000 2.513 101 V HA 0.813 4.933 4.120 0.001 0.000 0.299 101 V C 1.423 177.693 176.094 0.293 0.000 1.035 101 V CA 0.444 62.971 62.300 0.377 0.000 0.889 101 V CB 1.467 33.670 31.823 0.634 0.000 0.988 101 V HN 0.547 nan 8.190 nan 0.000 0.440 102 G N 3.208 112.163 108.800 0.258 0.000 2.624 102 G HA2 -0.112 3.848 3.960 0.001 0.000 0.190 102 G HA3 -0.112 3.848 3.960 0.001 0.000 0.190 102 G C 0.434 175.434 174.900 0.167 0.000 1.008 102 G CA 0.214 45.430 45.100 0.193 0.000 0.731 102 G HN 0.534 nan 8.290 nan 0.000 0.478 103 E N 0.315 120.621 120.200 0.176 0.000 3.018 103 E HA 0.168 4.519 4.350 0.001 0.000 0.293 103 E C 1.116 177.847 176.600 0.218 0.000 0.886 103 E CA 0.196 56.691 56.400 0.158 0.000 1.132 103 E CB -0.076 29.693 29.700 0.114 0.000 2.610 103 E HN 0.031 nan 8.360 nan 0.000 0.572 104 D N 0.096 120.628 120.400 0.219 0.000 2.264 104 D HA -0.045 4.595 4.640 0.001 0.000 0.208 104 D C 0.220 176.836 176.300 0.526 0.000 0.966 104 D CA 0.586 54.796 54.000 0.349 0.000 0.864 104 D CB 0.047 40.962 40.800 0.192 0.000 0.933 104 D HN 0.052 nan 8.370 nan 0.000 0.499 105 C N 3.245 122.749 119.300 0.340 0.000 2.376 105 C HA 0.347 4.808 4.460 0.001 0.000 0.341 105 C C -2.106 173.130 174.990 0.410 0.000 1.106 105 C CA -1.688 57.512 59.018 0.302 0.000 1.631 105 C CB -0.015 27.747 27.740 0.037 0.000 1.649 105 C HN 0.170 nan 8.230 nan 0.000 0.456 106 P HA 0.158 nan 4.420 nan 0.000 0.272 106 P C -0.426 176.960 177.300 0.143 0.000 1.240 106 P CA 0.229 63.473 63.100 0.240 0.000 0.791 106 P CB 0.941 32.744 31.700 0.172 0.000 0.978 107 V N 2.627 122.562 119.914 0.036 0.000 2.432 107 V HA 0.282 4.402 4.120 0.001 0.000 0.271 107 V C 0.280 176.313 176.094 -0.102 0.000 1.046 107 V CA 0.246 62.447 62.300 -0.164 0.000 0.945 107 V CB -0.939 30.817 31.823 -0.112 0.000 0.992 107 V HN 0.482 nan 8.190 nan 0.000 0.471 108 F N 1.383 121.198 119.950 -0.225 0.000 2.613 108 F HA 0.640 5.168 4.527 0.001 0.000 0.314 108 F C -0.242 175.478 175.800 -0.134 0.000 1.075 108 F CA -1.549 56.343 58.000 -0.180 0.000 0.945 108 F CB 0.928 39.777 39.000 -0.252 0.000 1.310 108 F HN 0.285 nan 8.300 nan 0.000 0.467 109 D N 1.382 121.888 120.400 0.178 0.000 2.487 109 D HA 0.322 4.963 4.640 0.001 0.000 0.243 109 D C 1.166 177.601 176.300 0.225 0.000 1.154 109 D CA 2.065 56.135 54.000 0.117 0.000 0.876 109 D CB 0.979 41.848 40.800 0.114 0.000 1.161 109 D HN 1.124 nan 8.370 nan 0.000 0.478 110 G N 2.039 110.907 108.800 0.114 0.000 2.143 110 G HA2 -0.332 3.629 3.960 0.001 0.000 0.248 110 G HA3 -0.332 3.629 3.960 0.001 0.000 0.248 110 G C 1.019 175.975 174.900 0.092 0.000 0.991 110 G CA 0.455 45.707 45.100 0.254 0.000 0.689 110 G HN 0.510 nan 8.290 nan 0.000 0.522 111 L N -0.226 120.790 121.223 -0.345 0.000 2.021 111 L HA -0.001 4.340 4.340 0.001 0.000 0.215 111 L C 2.283 178.911 176.870 -0.403 0.000 1.074 111 L CA 3.270 57.598 54.840 -0.854 0.000 0.760 111 L CB -0.769 40.521 42.059 -1.280 0.000 0.889 111 L HN 0.387 nan 8.230 nan 0.000 0.433 112 F N 0.478 120.190 119.950 -0.398 0.000 2.146 112 F HA -0.140 4.388 4.527 0.001 0.000 0.298 112 F C 2.255 177.921 175.800 -0.223 0.000 1.096 112 F CA 1.825 59.637 58.000 -0.313 0.000 1.275 112 F CB -0.278 38.552 39.000 -0.283 0.000 1.008 112 F HN 0.204 nan 8.300 nan 0.000 0.480 113 E N -0.168 119.910 120.200 -0.203 0.000 2.110 113 E HA -0.211 4.140 4.350 0.001 0.000 0.193 113 E C 2.008 178.351 176.600 -0.428 0.000 0.988 113 E CA 1.471 57.719 56.400 -0.253 0.000 0.804 113 E CB -0.814 28.906 29.700 0.034 0.000 0.745 113 E HN 0.526 nan 8.360 nan 0.000 0.458 114 F N 0.534 120.035 119.950 -0.747 0.000 2.091 114 F HA -0.324 4.203 4.527 0.001 0.000 0.299 114 F C 1.947 177.487 175.800 -0.433 0.000 1.103 114 F CA 1.411 58.921 58.000 -0.817 0.000 1.228 114 F CB -0.224 38.404 39.000 -0.621 0.000 0.984 114 F HN 0.047 nan 8.300 nan 0.000 0.477 115 C N 0.497 119.530 119.300 -0.445 0.000 2.413 115 C HA -0.209 4.252 4.460 0.001 0.000 0.276 115 C C 2.711 177.384 174.990 -0.528 0.000 1.236 115 C CA 1.350 60.092 59.018 -0.460 0.000 1.735 115 C CB -1.342 26.146 27.740 -0.421 0.000 2.031 115 C HN 0.566 nan 8.230 nan 0.000 0.474 116 Q N 0.136 119.552 119.800 -0.641 0.000 2.084 116 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 116 Q C 2.245 177.993 176.000 -0.418 0.000 0.978 116 Q CA 1.314 56.795 55.803 -0.537 0.000 0.844 116 Q CB -0.225 28.189 28.738 -0.539 0.000 0.898 116 Q HN 0.682 nan 8.270 nan 0.000 0.426 117 L N 0.365 121.341 121.223 -0.411 0.000 2.027 117 L HA -0.162 4.179 4.340 0.001 0.000 0.206 117 L C 2.679 179.334 176.870 -0.359 0.000 1.074 117 L CA 1.393 56.028 54.840 -0.341 0.000 0.745 117 L CB -0.547 41.350 42.059 -0.270 0.000 0.898 117 L HN 0.287 nan 8.230 nan 0.000 0.433 118 S N -1.858 113.566 115.700 -0.461 0.000 2.402 118 S HA -0.142 4.329 4.470 0.001 0.000 0.229 118 S C 1.875 176.303 174.600 -0.287 0.000 1.021 118 S CA 1.488 59.457 58.200 -0.385 0.000 0.974 118 S CB -0.592 62.310 63.200 -0.496 0.000 0.800 118 S HN 0.328 nan 8.310 nan 0.000 0.484 119 T N 1.784 116.162 114.554 -0.293 0.000 2.851 119 T HA 0.149 4.499 4.350 0.001 0.000 0.262 119 T C 2.094 176.634 174.700 -0.265 0.000 1.043 119 T CA 1.088 63.053 62.100 -0.224 0.000 1.140 119 T CB -1.053 67.703 68.868 -0.186 0.000 0.872 119 T HN 0.596 nan 8.240 nan 0.000 0.446 120 G N 1.281 109.855 108.800 -0.377 0.000 2.469 120 G HA2 -0.158 3.802 3.960 0.001 0.000 0.219 120 G HA3 -0.158 3.802 3.960 0.001 0.000 0.219 120 G C 1.726 176.352 174.900 -0.457 0.000 1.150 120 G CA 1.119 45.852 45.100 -0.611 0.000 0.763 120 G HN 0.560 nan 8.290 nan 0.000 0.561 121 G N 0.441 109.039 108.800 -0.337 0.000 2.440 121 G HA2 -0.162 3.798 3.960 0.001 0.000 0.218 121 G HA3 -0.162 3.798 3.960 0.001 0.000 0.218 121 G C 2.160 176.806 174.900 -0.423 0.000 1.154 121 G CA 1.523 46.431 45.100 -0.320 0.000 0.767 121 G HN 0.449 nan 8.290 nan 0.000 0.552 122 S N -0.144 115.379 115.700 -0.295 0.000 2.355 122 S HA -0.074 4.396 4.470 0.001 0.000 0.222 122 S C 2.526 176.991 174.600 -0.225 0.000 1.031 122 S CA 1.120 59.173 58.200 -0.244 0.000 0.993 122 S CB -0.235 62.869 63.200 -0.160 0.000 0.859 122 S HN 0.183 nan 8.310 nan 0.000 0.453 123 V N 2.205 122.019 119.914 -0.167 0.000 2.358 123 V HA -0.158 3.963 4.120 0.001 0.000 0.246 123 V C 2.654 178.678 176.094 -0.117 0.000 1.047 123 V CA 1.571 63.819 62.300 -0.086 0.000 1.035 123 V CB -1.273 30.559 31.823 0.014 0.000 0.658 123 V HN 0.520 nan 8.190 nan 0.000 0.452 124 A N 0.787 123.520 122.820 -0.146 0.000 1.908 124 A HA -0.129 4.192 4.320 0.001 0.000 0.218 124 A C 2.444 179.715 177.584 -0.522 0.000 1.181 124 A CA 2.078 53.941 52.037 -0.290 0.000 0.627 124 A CB -1.312 17.475 19.000 -0.354 0.000 0.818 124 A HN 0.523 nan 8.150 nan 0.000 0.445 125 G N -0.462 107.893 108.800 -0.740 0.000 2.446 125 G HA2 -0.057 3.903 3.960 0.001 0.000 0.217 125 G HA3 -0.057 3.903 3.960 0.001 0.000 0.217 125 G C 1.795 176.563 174.900 -0.220 0.000 1.168 125 G CA 1.720 46.537 45.100 -0.471 0.000 0.771 125 G HN 0.858 nan 8.290 nan 0.000 0.551 126 A N 0.048 122.754 122.820 -0.190 0.000 1.883 126 A HA 0.004 4.325 4.320 0.001 0.000 0.217 126 A C 2.636 180.153 177.584 -0.111 0.000 1.186 126 A CA 2.059 54.027 52.037 -0.115 0.000 0.624 126 A CB -0.803 18.150 19.000 -0.078 0.000 0.822 126 A HN 0.300 nan 8.150 nan 0.000 0.444 127 V N 0.019 119.852 119.914 -0.135 0.000 2.332 127 V HA -0.264 3.856 4.120 0.001 0.000 0.248 127 V C 2.586 178.581 176.094 -0.165 0.000 1.055 127 V CA 2.526 64.737 62.300 -0.149 0.000 1.038 127 V CB -0.617 31.117 31.823 -0.148 0.000 0.651 127 V HN 0.624 nan 8.190 nan 0.000 0.450 128 K N 0.049 120.364 120.400 -0.141 0.000 2.097 128 K HA -0.104 4.217 4.320 0.001 0.000 0.206 128 K C 1.885 178.435 176.600 -0.083 0.000 1.049 128 K CA 1.515 57.741 56.287 -0.102 0.000 0.933 128 K CB -0.412 32.059 32.500 -0.048 0.000 0.717 128 K HN 0.411 nan 8.250 nan 0.000 0.442 129 L N 0.460 121.639 121.223 -0.074 0.000 2.056 129 L HA -0.161 4.179 4.340 0.001 0.000 0.207 129 L C 1.921 178.765 176.870 -0.044 0.000 1.078 129 L CA 1.018 55.836 54.840 -0.037 0.000 0.749 129 L CB -0.546 41.491 42.059 -0.036 0.000 0.901 129 L HN 0.206 nan 8.230 nan 0.000 0.433 130 N N 0.568 119.187 118.700 -0.135 0.000 2.149 130 N HA -0.177 4.563 4.740 0.001 0.000 0.188 130 N C 1.747 176.919 175.510 -0.563 0.000 1.019 130 N CA 1.278 54.064 53.050 -0.439 0.000 0.857 130 N CB -0.237 37.810 38.487 -0.733 0.000 0.997 130 N HN 0.283 nan 8.380 nan 0.000 0.426 131 R N 0.851 121.143 120.500 -0.347 0.000 2.323 131 R HA 0.123 4.464 4.340 0.001 0.000 0.198 131 R C -0.013 176.218 176.300 -0.115 0.000 0.988 131 R CA 0.031 55.996 56.100 -0.224 0.000 1.041 131 R CB -0.015 30.194 30.300 -0.151 0.000 0.926 131 R HN 0.285 nan 8.270 nan 0.000 0.476 132 Q N -0.429 119.315 119.800 -0.092 0.000 2.457 132 Q HA -0.299 4.042 4.340 0.001 0.000 0.283 132 Q C 0.191 176.182 176.000 -0.015 0.000 1.234 132 Q CA 0.670 56.455 55.803 -0.030 0.000 0.877 132 Q CB -1.287 27.442 28.738 -0.015 0.000 1.250 132 Q HN 0.503 nan 8.270 nan 0.000 0.481 133 Q N -0.794 118.994 119.800 -0.021 0.000 2.319 133 Q HA 0.138 4.479 4.340 0.001 0.000 0.202 133 Q C 0.368 176.381 176.000 0.023 0.000 0.896 133 Q CA 0.681 56.484 55.803 0.001 0.000 0.942 133 Q CB 1.144 29.878 28.738 -0.007 0.000 1.083 133 Q HN 0.251 nan 8.270 nan 0.000 0.510 134 T N -1.451 113.115 114.554 0.020 0.000 2.802 134 T HA 0.122 4.472 4.350 0.001 0.000 0.311 134 T C -0.935 173.783 174.700 0.029 0.000 1.405 134 T CA -0.644 61.478 62.100 0.036 0.000 1.016 134 T CB 1.466 70.367 68.868 0.055 0.000 1.352 134 T HN -0.119 nan 8.240 nan 0.000 0.498 135 D N 1.022 121.442 120.400 0.033 0.000 2.324 135 D HA 0.256 4.896 4.640 0.001 0.000 0.212 135 D C 0.242 176.557 176.300 0.026 0.000 0.984 135 D CA 0.698 54.716 54.000 0.030 0.000 0.885 135 D CB 0.516 41.334 40.800 0.031 0.000 0.996 135 D HN 0.408 nan 8.370 nan 0.000 0.505 136 M N 0.391 120.009 119.600 0.030 0.000 2.393 136 M HA 0.518 4.998 4.480 0.001 0.000 0.299 136 M C -1.423 174.898 176.300 0.035 0.000 1.103 136 M CA -0.516 54.796 55.300 0.021 0.000 0.910 136 M CB 3.409 36.023 32.600 0.023 0.000 1.659 136 M HN -0.216 nan 8.290 nan 0.000 0.445 137 A N 2.699 125.527 122.820 0.013 0.000 2.365 137 A HA 0.907 5.228 4.320 0.001 0.000 0.318 137 A C -1.204 176.343 177.584 -0.061 0.000 1.091 137 A CA -0.671 51.400 52.037 0.057 0.000 0.763 137 A CB 1.324 20.365 19.000 0.067 0.000 1.248 137 A HN 0.594 nan 8.150 nan 0.000 0.442 138 V N 2.297 122.172 119.914 -0.065 0.000 2.531 138 V HA 0.517 4.637 4.120 0.001 0.000 0.301 138 V C -0.665 175.151 176.094 -0.463 0.000 1.034 138 V CA -0.643 61.410 62.300 -0.411 0.000 0.865 138 V CB 1.851 33.397 31.823 -0.461 0.000 0.995 138 V HN 0.904 nan 8.190 nan 0.000 0.424 139 N N 2.854 121.173 118.700 -0.635 0.000 2.690 139 N HA 0.296 5.036 4.740 0.001 0.000 0.255 139 N C 0.051 175.269 175.510 -0.487 0.000 1.195 139 N CA -0.568 52.197 53.050 -0.475 0.000 0.790 139 N CB 0.696 39.007 38.487 -0.292 0.000 1.216 139 N HN 0.650 nan 8.380 nan 0.000 0.528 140 W N 2.077 123.177 121.300 -0.333 0.000 2.465 140 W HA 0.061 4.721 4.660 0.001 0.000 0.268 140 W C 1.915 178.220 176.519 -0.358 0.000 1.242 140 W CA 0.362 57.394 57.345 -0.523 0.000 1.248 140 W CB 0.277 29.492 29.460 -0.407 0.000 1.118 140 W HN 0.625 nan 8.180 nan 0.000 0.587 141 A N 0.563 123.394 122.820 0.020 0.000 2.168 141 A HA 0.210 4.531 4.320 0.001 0.000 0.215 141 A C 1.559 179.113 177.584 -0.050 0.000 1.152 141 A CA 1.185 53.236 52.037 0.024 0.000 0.716 141 A CB -0.907 18.077 19.000 -0.027 0.000 0.794 141 A HN 0.164 nan 8.150 nan 0.000 0.465 142 G N -2.755 105.985 108.800 -0.100 0.000 2.543 142 G HA2 0.467 4.428 3.960 0.001 0.000 0.267 142 G HA3 0.467 4.428 3.960 0.001 0.000 0.267 142 G C 0.921 175.807 174.900 -0.024 0.000 1.406 142 G CA -0.169 44.879 45.100 -0.086 0.000 1.048 142 G HN 1.436 nan 8.290 nan 0.000 0.548 143 G N -2.091 106.710 108.800 0.001 0.000 2.142 143 G HA2 -0.132 3.829 3.960 0.001 0.000 0.225 143 G HA3 -0.132 3.829 3.960 0.001 0.000 0.225 143 G C 0.145 175.076 174.900 0.052 0.000 1.015 143 G CA 0.088 45.214 45.100 0.043 0.000 0.716 143 G HN 0.667 nan 8.290 nan 0.000 0.508 144 L N 1.745 123.026 121.223 0.098 0.000 2.376 144 L HA 0.287 4.627 4.340 0.001 0.000 0.250 144 L C 1.851 178.846 176.870 0.208 0.000 1.335 144 L CA 0.658 55.601 54.840 0.171 0.000 1.214 144 L CB -0.851 41.327 42.059 0.198 0.000 1.395 144 L HN 0.602 nan 8.230 nan 0.000 0.424 145 H N -2.170 116.892 119.070 -0.013 0.000 2.547 145 H HA 0.013 4.570 4.556 0.001 0.000 0.272 145 H C 1.083 176.367 175.328 -0.074 0.000 0.989 145 H CA 0.349 56.358 56.048 -0.064 0.000 1.214 145 H CB 0.215 29.969 29.762 -0.014 0.000 1.389 145 H HN 0.498 nan 8.280 nan 0.000 0.577 146 H N 1.332 120.541 119.070 0.231 0.000 2.512 146 H HA 0.316 4.872 4.556 0.001 0.000 0.279 146 H C 1.143 176.528 175.328 0.096 0.000 0.999 146 H CA 0.475 56.569 56.048 0.075 0.000 1.283 146 H CB -0.119 29.731 29.762 0.147 0.000 1.421 146 H HN 0.479 nan 8.280 nan 0.000 0.554 147 A N 2.728 125.713 122.820 0.274 0.000 2.511 147 A HA 0.204 4.525 4.320 0.001 0.000 0.242 147 A C 0.560 178.311 177.584 0.279 0.000 1.069 147 A CA 0.010 52.222 52.037 0.292 0.000 0.763 147 A CB 0.431 19.658 19.000 0.378 0.000 1.001 147 A HN 0.128 nan 8.150 nan 0.000 0.498 148 K N 1.912 122.450 120.400 0.231 0.000 2.303 148 K HA 0.342 4.663 4.320 0.001 0.000 0.233 148 K C 0.645 177.341 176.600 0.159 0.000 1.046 148 K CA -0.893 55.492 56.287 0.164 0.000 0.895 148 K CB 0.772 33.286 32.500 0.024 0.000 1.220 148 K HN 0.642 nan 8.250 nan 0.000 0.470 149 K N 0.815 121.168 120.400 -0.078 0.000 2.034 149 K HA -0.152 4.169 4.320 0.001 0.000 0.214 149 K C 1.154 177.723 176.600 -0.052 0.000 1.051 149 K CA 2.326 58.417 56.287 -0.328 0.000 0.931 149 K CB -0.093 32.115 32.500 -0.486 0.000 0.715 149 K HN 0.679 nan 8.250 nan 0.000 0.446 150 S N -0.296 115.285 115.700 -0.197 0.000 2.794 150 S HA 0.281 4.752 4.470 0.001 0.000 0.244 150 S C -0.756 173.525 174.600 -0.531 0.000 1.045 150 S CA -0.836 57.139 58.200 -0.374 0.000 1.114 150 S CB 0.530 63.730 63.200 0.000 0.000 1.085 150 S HN 0.202 nan 8.310 nan 0.000 0.488 151 E N 0.749 120.523 120.200 -0.710 0.000 2.343 151 E HA 0.555 4.905 4.350 0.001 0.000 0.286 151 E C -0.876 175.608 176.600 -0.193 0.000 0.915 151 E CA -0.490 55.691 56.400 -0.366 0.000 0.784 151 E CB 1.970 31.593 29.700 -0.128 0.000 1.251 151 E HN 0.511 nan 8.360 nan 0.000 0.407 152 A N 2.449 125.289 122.820 0.033 0.000 2.386 152 A HA 0.602 4.923 4.320 0.001 0.000 0.248 152 A C -0.233 177.400 177.584 0.082 0.000 1.082 152 A CA 0.040 52.178 52.037 0.168 0.000 0.789 152 A CB 1.185 20.333 19.000 0.247 0.000 1.025 152 A HN 0.346 nan 8.150 nan 0.000 0.490 153 S N -0.137 115.606 115.700 0.072 0.000 2.548 153 S HA 0.507 4.978 4.470 0.001 0.000 0.278 153 S C 0.137 174.773 174.600 0.060 0.000 1.150 153 S CA 0.594 58.851 58.200 0.095 0.000 0.907 153 S CB 0.674 63.947 63.200 0.122 0.000 1.108 153 S HN 2.660 nan 8.310 nan 0.000 0.459 154 G N 3.292 111.994 108.800 -0.164 0.000 2.356 154 G HA2 -0.227 3.733 3.960 0.001 0.000 0.296 154 G HA3 -0.227 3.733 3.960 0.001 0.000 0.296 154 G C 0.429 175.059 174.900 -0.449 0.000 1.022 154 G CA 0.669 45.313 45.100 -0.759 0.000 0.961 154 G HN 1.553 nan 8.290 nan 0.000 0.510 155 F N -4.351 115.621 119.950 0.036 0.000 2.544 155 F HA -0.235 4.292 4.527 0.001 0.000 0.389 155 F C 1.364 177.240 175.800 0.128 0.000 0.588 155 F CA -0.430 57.680 58.000 0.183 0.000 1.461 155 F CB -2.215 36.955 39.000 0.283 0.000 1.995 155 F HN 0.554 nan 8.300 nan 0.000 0.282 156 C N 0.730 120.137 119.300 0.178 0.000 2.319 156 C HA 0.605 5.066 4.460 0.001 0.000 0.335 156 C C 1.548 176.542 174.990 0.007 0.000 1.274 156 C CA -0.205 58.937 59.018 0.205 0.000 1.806 156 C CB 0.318 28.245 27.740 0.312 0.000 2.329 156 C HN 0.355 nan 8.230 nan 0.000 0.524 157 Y N 1.216 121.716 120.300 0.332 0.000 2.609 157 Y HA 0.311 4.861 4.550 0.001 0.000 0.281 157 Y C 0.780 176.793 175.900 0.188 0.000 1.132 157 Y CA 0.157 58.426 58.100 0.281 0.000 1.264 157 Y CB -0.020 38.539 38.460 0.166 0.000 1.325 157 Y HN 0.371 nan 8.280 nan 0.000 0.514 158 V N 1.517 121.585 119.914 0.256 0.000 2.540 158 V HA 0.241 4.362 4.120 0.001 0.000 0.302 158 V C -0.651 175.602 176.094 0.264 0.000 1.035 158 V CA -1.198 61.149 62.300 0.079 0.000 0.873 158 V CB 1.702 33.483 31.823 -0.070 0.000 0.992 158 V HN 0.206 nan 8.190 nan 0.000 0.428 159 N N 4.008 123.026 118.700 0.530 0.000 2.719 159 N HA 0.048 4.789 4.740 0.001 0.000 0.243 159 N C 1.024 176.617 175.510 0.138 0.000 1.104 159 N CA -0.113 53.103 53.050 0.278 0.000 0.981 159 N CB 0.807 39.395 38.487 0.168 0.000 1.290 159 N HN 0.857 nan 8.380 nan 0.000 0.513 160 D N 3.315 123.760 120.400 0.076 0.000 2.178 160 D HA -0.184 4.456 4.640 0.001 0.000 0.201 160 D C 1.672 177.961 176.300 -0.019 0.000 0.980 160 D CA 0.771 54.774 54.000 0.004 0.000 0.842 160 D CB 0.150 40.923 40.800 -0.046 0.000 0.948 160 D HN 0.493 nan 8.370 nan 0.000 0.472 161 I N 0.815 121.375 120.570 -0.016 0.000 2.142 161 I HA -0.242 3.928 4.170 0.001 0.000 0.240 161 I C 2.766 178.853 176.117 -0.050 0.000 1.078 161 I CA 0.743 62.023 61.300 -0.033 0.000 1.343 161 I CB -0.383 37.587 38.000 -0.050 0.000 1.046 161 I HN -0.092 nan 8.210 nan 0.000 0.405 162 V N 1.385 121.230 119.914 -0.115 0.000 2.287 162 V HA -0.279 3.841 4.120 0.001 0.000 0.248 162 V C 2.481 178.540 176.094 -0.057 0.000 1.053 162 V CA 1.814 64.018 62.300 -0.161 0.000 1.027 162 V CB -0.611 30.776 31.823 -0.728 0.000 0.646 162 V HN 0.364 nan 8.190 nan 0.000 0.447 163 L N 0.074 121.263 121.223 -0.057 0.000 2.042 163 L HA -0.182 4.159 4.340 0.001 0.000 0.210 163 L C 2.731 179.613 176.870 0.019 0.000 1.076 163 L CA 1.666 56.515 54.840 0.015 0.000 0.749 163 L CB -0.822 41.264 42.059 0.044 0.000 0.893 163 L HN 0.364 nan 8.230 nan 0.000 0.432 164 A N 0.153 122.968 122.820 -0.008 0.000 1.902 164 A HA -0.163 4.157 4.320 0.001 0.000 0.217 164 A C 2.222 179.801 177.584 -0.009 0.000 1.181 164 A CA 1.497 53.520 52.037 -0.024 0.000 0.623 164 A CB -0.631 18.337 19.000 -0.054 0.000 0.818 164 A HN 0.361 nan 8.150 nan 0.000 0.443 165 I N -0.331 120.240 120.570 0.002 0.000 2.252 165 I HA -0.232 3.938 4.170 0.001 0.000 0.245 165 I C 2.320 178.440 176.117 0.006 0.000 1.102 165 I CA 0.908 62.185 61.300 -0.039 0.000 1.385 165 I CB -0.312 37.600 38.000 -0.146 0.000 1.064 165 I HN 0.295 nan 8.210 nan 0.000 0.414 166 L N 0.347 121.632 121.223 0.103 0.000 2.042 166 L HA -0.243 4.098 4.340 0.001 0.000 0.210 166 L C 2.621 179.544 176.870 0.087 0.000 1.076 166 L CA 1.362 56.273 54.840 0.119 0.000 0.749 166 L CB -0.574 41.567 42.059 0.136 0.000 0.893 166 L HN 0.245 nan 8.230 nan 0.000 0.432 167 E N 0.815 121.058 120.200 0.071 0.000 2.051 167 E HA -0.203 4.147 4.350 0.001 0.000 0.192 167 E C 2.179 178.855 176.600 0.126 0.000 0.991 167 E CA 1.405 57.854 56.400 0.082 0.000 0.799 167 E CB -0.317 29.408 29.700 0.042 0.000 0.748 167 E HN 0.365 nan 8.360 nan 0.000 0.449 168 L N -0.030 121.250 121.223 0.095 0.000 2.131 168 L HA -0.151 4.189 4.340 0.001 0.000 0.210 168 L C 2.376 179.401 176.870 0.258 0.000 1.092 168 L CA 0.794 55.736 54.840 0.171 0.000 0.759 168 L CB -0.358 41.705 42.059 0.007 0.000 0.903 168 L HN 0.207 nan 8.230 nan 0.000 0.435 169 L N -0.559 120.739 121.223 0.125 0.000 2.456 169 L HA -0.169 4.172 4.340 0.001 0.000 0.224 169 L C 2.307 179.225 176.870 0.080 0.000 1.148 169 L CA 0.818 55.712 54.840 0.090 0.000 0.825 169 L CB -0.350 41.725 42.059 0.027 0.000 0.937 169 L HN 0.196 nan 8.230 nan 0.000 0.450 170 K N -0.864 119.605 120.400 0.115 0.000 2.211 170 K HA -0.127 4.193 4.320 0.001 0.000 0.203 170 K C 1.187 177.685 176.600 -0.169 0.000 1.050 170 K CA 1.398 57.689 56.287 0.007 0.000 0.945 170 K CB 0.036 32.581 32.500 0.075 0.000 0.732 170 K HN 0.283 nan 8.250 nan 0.000 0.451 171 Y N -1.695 118.561 120.300 -0.072 0.000 2.426 171 Y HA 0.171 4.722 4.550 0.001 0.000 0.249 171 Y C -0.175 175.459 175.900 -0.442 0.000 1.103 171 Y CA -0.524 57.423 58.100 -0.255 0.000 1.256 171 Y CB 0.772 39.027 38.460 -0.341 0.000 1.208 171 Y HN -0.044 nan 8.280 nan 0.000 0.519 172 H N -0.389 118.738 119.070 0.096 0.000 2.589 172 H HA 0.218 4.774 4.556 0.001 0.000 0.335 172 H C 0.726 176.043 175.328 -0.019 0.000 1.019 172 H CA -0.589 55.477 56.048 0.030 0.000 1.213 172 H CB 1.905 31.680 29.762 0.022 0.000 1.472 172 H HN -0.103 nan 8.280 nan 0.000 0.508 173 Q N 2.760 122.587 119.800 0.044 0.000 2.050 173 Q HA 0.003 4.344 4.340 0.001 0.000 0.202 173 Q C -0.176 175.803 176.000 -0.034 0.000 0.980 173 Q CA 1.601 57.394 55.803 -0.016 0.000 0.840 173 Q CB 0.463 29.171 28.738 -0.049 0.000 0.898 173 Q HN 0.533 nan 8.270 nan 0.000 0.424 174 R N -0.385 120.083 120.500 -0.054 0.000 2.476 174 R HA 0.545 4.885 4.340 0.001 0.000 0.305 174 R C -1.680 174.610 176.300 -0.016 0.000 0.965 174 R CA -0.586 55.443 56.100 -0.117 0.000 0.867 174 R CB 2.372 32.370 30.300 -0.503 0.000 1.176 174 R HN -0.053 nan 8.270 nan 0.000 0.447 175 V N 4.610 124.568 119.914 0.073 0.000 2.448 175 V HA 0.343 4.463 4.120 0.001 0.000 0.295 175 V C -0.644 175.557 176.094 0.179 0.000 1.025 175 V CA -0.902 61.425 62.300 0.044 0.000 0.859 175 V CB 1.781 33.554 31.823 -0.083 0.000 0.988 175 V HN 0.492 nan 8.190 nan 0.000 0.431 176 L N 5.703 127.028 121.223 0.170 0.000 2.275 176 L HA 0.532 4.872 4.340 0.001 0.000 0.288 176 L C -0.993 175.949 176.870 0.120 0.000 1.046 176 L CA -0.197 54.734 54.840 0.151 0.000 0.805 176 L CB 0.987 43.127 42.059 0.135 0.000 1.193 176 L HN 0.655 nan 8.230 nan 0.000 0.426 177 Y N 5.950 126.243 120.300 -0.011 0.000 2.331 177 Y HA 0.704 5.254 4.550 0.001 0.000 0.338 177 Y C -0.914 175.035 175.900 0.081 0.000 0.976 177 Y CA -0.884 57.234 58.100 0.031 0.000 1.137 177 Y CB 0.931 39.413 38.460 0.036 0.000 1.172 177 Y HN 0.563 nan 8.280 nan 0.000 0.478 178 I N 5.941 126.233 120.570 -0.464 0.000 2.509 178 I HA 0.316 4.487 4.170 0.001 0.000 0.293 178 I C -1.141 174.731 176.117 -0.409 0.000 1.020 178 I CA -0.777 60.368 61.300 -0.258 0.000 1.088 178 I CB 1.954 39.991 38.000 0.060 0.000 1.267 178 I HN 0.516 nan 8.210 nan 0.000 0.430 179 D N 6.736 127.093 120.400 -0.073 0.000 2.421 179 D HA 0.326 4.966 4.640 0.001 0.000 0.254 179 D C 0.101 176.652 176.300 0.418 0.000 1.238 179 D CA -0.353 53.694 54.000 0.079 0.000 0.919 179 D CB 1.506 42.407 40.800 0.169 0.000 1.152 179 D HN 0.593 nan 8.370 nan 0.000 0.552 180 I N -0.181 120.603 120.570 0.357 0.000 3.904 180 I HA 0.317 4.487 4.170 0.001 0.000 0.333 180 I C 0.579 176.933 176.117 0.394 0.000 1.361 180 I CA -0.559 60.980 61.300 0.398 0.000 1.116 180 I CB 0.253 38.311 38.000 0.098 0.000 1.028 180 I HN 0.075 nan 8.210 nan 0.000 0.398 181 D N 2.219 122.859 120.400 0.401 0.000 2.419 181 D HA -0.052 4.589 4.640 0.001 0.000 0.236 181 D C 1.138 177.689 176.300 0.417 0.000 1.165 181 D CA 0.322 54.559 54.000 0.394 0.000 0.882 181 D CB 1.485 42.492 40.800 0.344 0.000 1.201 181 D HN 0.376 nan 8.370 nan 0.000 0.443 182 I N 2.240 122.952 120.570 0.236 0.000 2.614 182 I HA -0.207 3.963 4.170 0.001 0.000 0.258 182 I C 0.309 176.482 176.117 0.093 0.000 1.189 182 I CA 0.831 62.092 61.300 -0.064 0.000 1.462 182 I CB 0.045 37.776 38.000 -0.449 0.000 1.092 182 I HN 0.355 nan 8.210 nan 0.000 0.442 183 H N -0.721 118.664 119.070 0.526 0.000 2.483 183 H HA 0.210 4.766 4.556 0.001 0.000 0.338 183 H C -0.039 175.600 175.328 0.520 0.000 1.152 183 H CA -0.572 55.827 56.048 0.584 0.000 1.264 183 H CB 0.513 30.684 29.762 0.681 0.000 1.510 183 H HN 0.089 nan 8.280 nan 0.000 0.530 184 H N 1.419 120.649 119.070 0.266 0.000 2.964 184 H HA 0.004 4.561 4.556 0.001 0.000 0.328 184 H C 0.414 175.693 175.328 -0.082 0.000 1.030 184 H CA -0.226 55.719 56.048 -0.172 0.000 1.445 184 H CB 0.535 29.991 29.762 -0.510 0.000 1.449 184 H HN 0.942 nan 8.280 nan 0.000 0.581 185 G N 4.799 113.381 108.800 -0.363 0.000 3.213 185 G HA2 -0.095 3.866 3.960 0.001 0.000 0.263 185 G HA3 -0.095 3.866 3.960 0.001 0.000 0.263 185 G C 0.925 175.454 174.900 -0.618 0.000 0.829 185 G CA -0.065 44.809 45.100 -0.377 0.000 1.983 185 G HN 0.822 nan 8.290 nan 0.000 0.616 186 D N 1.172 121.134 120.400 -0.730 0.000 2.117 186 D HA -0.117 4.523 4.640 0.001 0.000 0.198 186 D C 2.224 178.403 176.300 -0.202 0.000 0.982 186 D CA 1.180 54.902 54.000 -0.463 0.000 0.828 186 D CB -0.780 39.919 40.800 -0.169 0.000 0.967 186 D HN 0.270 nan 8.370 nan 0.000 0.464 187 G N 0.732 109.449 108.800 -0.137 0.000 2.418 187 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 187 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 187 G C 1.874 176.678 174.900 -0.158 0.000 1.158 187 G CA 1.397 46.452 45.100 -0.074 0.000 0.771 187 G HN 0.319 nan 8.290 nan 0.000 0.545 188 V N 0.647 120.447 119.914 -0.190 0.000 2.379 188 V HA -0.118 4.003 4.120 0.001 0.000 0.245 188 V C 2.538 178.560 176.094 -0.119 0.000 1.044 188 V CA 2.078 64.223 62.300 -0.258 0.000 1.036 188 V CB -0.365 31.149 31.823 -0.514 0.000 0.664 188 V HN 0.576 nan 8.190 nan 0.000 0.453 189 E N 0.449 120.624 120.200 -0.041 0.000 2.077 189 E HA -0.306 4.044 4.350 0.001 0.000 0.193 189 E C 2.253 178.939 176.600 0.145 0.000 0.989 189 E CA 1.762 58.241 56.400 0.130 0.000 0.800 189 E CB -0.105 29.700 29.700 0.176 0.000 0.746 189 E HN 0.728 nan 8.360 nan 0.000 0.452 190 E N -0.011 120.181 120.200 -0.013 0.000 2.051 190 E HA -0.224 4.127 4.350 0.001 0.000 0.192 190 E C 1.991 178.560 176.600 -0.051 0.000 0.991 190 E CA 1.104 57.471 56.400 -0.055 0.000 0.799 190 E CB -0.206 29.442 29.700 -0.088 0.000 0.748 190 E HN 0.346 nan 8.360 nan 0.000 0.449 191 A N 0.233 122.924 122.820 -0.215 0.000 1.908 191 A HA -0.154 4.166 4.320 0.001 0.000 0.218 191 A C 1.505 178.753 177.584 -0.560 0.000 1.181 191 A CA 1.383 53.127 52.037 -0.488 0.000 0.627 191 A CB -0.575 17.702 19.000 -1.206 0.000 0.818 191 A HN 0.393 nan 8.150 nan 0.000 0.445 192 F N -3.086 116.887 119.950 0.039 0.000 2.708 192 F HA 0.259 4.786 4.527 0.001 0.000 0.300 192 F C 1.243 177.098 175.800 0.091 0.000 1.118 192 F CA -0.554 57.470 58.000 0.040 0.000 1.307 192 F CB -0.046 38.946 39.000 -0.012 0.000 0.986 192 F HN 0.296 nan 8.300 nan 0.000 0.522 193 Y N 1.262 121.612 120.300 0.083 0.000 2.274 193 Y HA -0.244 4.307 4.550 0.001 0.000 0.290 193 Y C 2.427 178.368 175.900 0.068 0.000 1.145 193 Y CA 1.868 60.010 58.100 0.071 0.000 1.203 193 Y CB 0.183 38.661 38.460 0.031 0.000 0.984 193 Y HN 0.148 nan 8.280 nan 0.000 0.533 194 T N -3.393 111.236 114.554 0.125 0.000 3.129 194 T HA 0.161 4.511 4.350 0.001 0.000 0.267 194 T C 0.303 175.018 174.700 0.026 0.000 1.018 194 T CA 0.073 62.201 62.100 0.046 0.000 0.903 194 T CB 0.030 68.947 68.868 0.083 0.000 1.067 194 T HN 0.059 nan 8.240 nan 0.000 0.549 195 T N 1.938 116.518 114.554 0.044 0.000 2.856 195 T HA 0.388 4.738 4.350 0.001 0.000 0.283 195 T C 0.244 174.867 174.700 -0.128 0.000 1.008 195 T CA -0.558 61.541 62.100 -0.002 0.000 0.997 195 T CB 1.443 70.361 68.868 0.084 0.000 0.992 195 T HN 0.274 nan 8.240 nan 0.000 0.454 196 D N 3.288 123.511 120.400 -0.295 0.000 2.340 196 D HA 0.034 4.675 4.640 0.001 0.000 0.220 196 D C 1.444 177.569 176.300 -0.293 0.000 1.039 196 D CA 0.158 53.728 54.000 -0.717 0.000 0.866 196 D CB 0.057 40.170 40.800 -1.146 0.000 0.913 196 D HN 0.469 nan 8.370 nan 0.000 0.523 197 R N -0.086 120.343 120.500 -0.119 0.000 2.275 197 R HA 0.185 4.526 4.340 0.001 0.000 0.199 197 R C -0.163 176.141 176.300 0.007 0.000 0.989 197 R CA 0.230 56.313 56.100 -0.029 0.000 1.016 197 R CB 0.759 31.031 30.300 -0.046 0.000 0.918 197 R HN 0.070 nan 8.270 nan 0.000 0.473 198 V N 1.534 121.417 119.914 -0.051 0.000 2.569 198 V HA 0.268 4.388 4.120 0.001 0.000 0.301 198 V C -0.651 175.396 176.094 -0.078 0.000 1.044 198 V CA -0.690 61.526 62.300 -0.141 0.000 0.874 198 V CB 1.914 33.352 31.823 -0.641 0.000 1.002 198 V HN 0.090 nan 8.190 nan 0.000 0.424 199 M N 4.992 124.483 119.600 -0.182 0.000 2.238 199 M HA 0.630 5.110 4.480 0.001 0.000 0.350 199 M C -0.032 176.232 176.300 -0.060 0.000 1.138 199 M CA -0.083 55.049 55.300 -0.281 0.000 1.040 199 M CB 1.613 33.677 32.600 -0.893 0.000 1.639 199 M HN 0.840 nan 8.290 nan 0.000 0.451 200 T N 2.345 116.930 114.554 0.052 0.000 2.797 200 T HA 0.704 5.055 4.350 0.001 0.000 0.279 200 T C -0.828 173.944 174.700 0.120 0.000 0.991 200 T CA -0.791 61.442 62.100 0.221 0.000 0.979 200 T CB 1.238 70.308 68.868 0.336 0.000 0.943 200 T HN 0.440 nan 8.240 nan 0.000 0.444 201 V N 2.867 122.837 119.914 0.093 0.000 2.443 201 V HA 0.684 4.804 4.120 0.001 0.000 0.293 201 V C -0.099 175.995 176.094 0.000 0.000 1.021 201 V CA -0.730 61.544 62.300 -0.043 0.000 0.848 201 V CB 1.441 33.191 31.823 -0.121 0.000 0.998 201 V HN 1.064 nan 8.190 nan 0.000 0.424 202 S N 4.857 120.569 115.700 0.020 0.000 2.561 202 S HA 0.809 5.280 4.470 0.001 0.000 0.303 202 S C -1.171 173.493 174.600 0.106 0.000 1.110 202 S CA -0.365 57.994 58.200 0.264 0.000 1.034 202 S CB 0.670 64.215 63.200 0.576 0.000 1.010 202 S HN 0.383 nan 8.310 nan 0.000 0.482 203 F N 6.017 126.216 119.950 0.414 0.000 2.427 203 F HA 0.584 5.111 4.527 0.001 0.000 0.346 203 F C 0.844 176.920 175.800 0.460 0.000 1.120 203 F CA -0.449 57.716 58.000 0.275 0.000 1.033 203 F CB 1.222 40.328 39.000 0.176 0.000 1.126 203 F HN 0.618 nan 8.300 nan 0.000 0.462 204 H N 0.088 119.548 119.070 0.649 0.000 3.060 204 H HA 0.328 4.884 4.556 0.001 0.000 0.330 204 H C -1.499 174.164 175.328 0.559 0.000 1.305 204 H CA -1.410 54.979 56.048 0.568 0.000 1.209 204 H CB 1.310 31.377 29.762 0.508 0.000 1.913 204 H HN 0.393 nan 8.280 nan 0.000 0.534 205 K N 1.335 121.994 120.400 0.432 0.000 2.448 205 K HA 0.204 4.524 4.320 0.001 0.000 0.278 205 K C -1.669 175.208 176.600 0.462 0.000 1.009 205 K CA 0.089 56.536 56.287 0.266 0.000 0.995 205 K CB -0.071 32.175 32.500 -0.423 0.000 0.917 205 K HN 0.589 nan 8.250 nan 0.000 0.481 206 Y N 1.990 122.444 120.300 0.257 0.000 2.470 206 Y HA 0.498 5.048 4.550 0.001 0.000 0.341 206 Y C -0.466 175.540 175.900 0.176 0.000 1.021 206 Y CA 0.186 58.455 58.100 0.281 0.000 1.025 206 Y CB 2.130 40.771 38.460 0.302 0.000 1.266 206 Y HN 0.839 nan 8.280 nan 0.000 0.448 207 G N 4.751 113.297 108.800 -0.424 0.000 3.353 207 G HA2 -0.010 3.950 3.960 0.001 0.000 0.682 207 G HA3 -0.010 3.950 3.960 0.001 0.000 0.682 207 G C -0.513 174.343 174.900 -0.074 0.000 1.192 207 G CA -0.390 44.547 45.100 -0.273 0.000 1.111 207 G HN 0.986 nan 8.290 nan 0.000 0.493 208 E N -0.740 119.408 120.200 -0.086 0.000 2.297 208 E HA -0.256 4.094 4.350 0.001 0.000 0.228 208 E C -0.174 176.521 176.600 0.158 0.000 1.213 208 E CA 1.524 57.934 56.400 0.017 0.000 0.712 208 E CB -1.052 28.665 29.700 0.028 0.000 1.202 208 E HN 1.045 nan 8.360 nan 0.000 0.376 209 Y N -0.655 119.621 120.300 -0.040 0.000 2.519 209 Y HA 0.349 4.900 4.550 0.001 0.000 0.336 209 Y C -0.457 175.499 175.900 0.095 0.000 1.089 209 Y CA -1.345 56.792 58.100 0.061 0.000 1.025 209 Y CB 1.123 39.636 38.460 0.087 0.000 1.318 209 Y HN 0.087 nan 8.280 nan 0.000 0.452 210 F N 7.532 127.300 119.950 -0.305 0.000 2.602 210 F HA 0.211 4.738 4.527 0.001 0.000 0.367 210 F C -1.473 174.329 175.800 0.004 0.000 1.126 210 F CA -1.040 56.814 58.000 -0.243 0.000 1.321 210 F CB 1.096 39.816 39.000 -0.465 0.000 1.094 210 F HN 0.356 nan 8.300 nan 0.000 0.594 211 P HA 0.190 nan 4.420 nan 0.000 0.251 211 P C 0.579 177.562 177.300 -0.527 0.000 1.223 211 P CA 1.192 63.505 63.100 -1.313 0.000 0.796 211 P CB 0.620 31.565 31.700 -1.259 0.000 1.068 212 G N -0.423 108.244 108.800 -0.222 0.000 2.184 212 G HA2 -0.171 3.790 3.960 0.001 0.000 0.206 212 G HA3 -0.171 3.790 3.960 0.001 0.000 0.206 212 G C 0.324 175.201 174.900 -0.039 0.000 0.995 212 G CA 0.270 45.281 45.100 -0.148 0.000 0.651 212 G HN 0.590 nan 8.290 nan 0.000 0.511 213 T N -2.789 111.771 114.554 0.011 0.000 2.844 213 T HA 0.718 5.068 4.350 0.001 0.000 0.274 213 T C 1.381 175.986 174.700 -0.158 0.000 0.991 213 T CA 0.325 62.439 62.100 0.023 0.000 0.983 213 T CB 1.619 70.508 68.868 0.035 0.000 1.310 213 T HN 2.037 nan 8.240 nan 0.000 0.596 214 G N 0.694 109.110 108.800 -0.639 0.000 2.204 214 G HA2 -0.166 3.794 3.960 0.001 0.000 0.244 214 G HA3 -0.166 3.794 3.960 0.001 0.000 0.244 214 G C -0.248 174.450 174.900 -0.338 0.000 1.062 214 G CA 0.060 44.590 45.100 -0.951 0.000 0.798 214 G HN 1.080 nan 8.290 nan 0.000 0.496 215 D N -0.362 119.836 120.400 -0.336 0.000 2.399 215 D HA 0.173 4.814 4.640 0.001 0.000 0.241 215 D C 1.812 177.918 176.300 -0.322 0.000 1.133 215 D CA -0.204 53.486 54.000 -0.516 0.000 0.890 215 D CB 0.826 41.522 40.800 -0.174 0.000 1.201 215 D HN 0.162 nan 8.370 nan 0.000 0.432 216 L N 4.625 125.635 121.223 -0.355 0.000 2.064 216 L HA -0.229 4.111 4.340 0.001 0.000 0.216 216 L C 2.093 178.871 176.870 -0.154 0.000 1.077 216 L CA 1.862 56.552 54.840 -0.251 0.000 0.766 216 L CB -0.413 41.492 42.059 -0.255 0.000 0.890 216 L HN 0.384 nan 8.230 nan 0.000 0.435 217 R N 0.334 120.763 120.500 -0.117 0.000 2.280 217 R HA 0.015 4.355 4.340 0.001 0.000 0.207 217 R C -0.168 176.111 176.300 -0.035 0.000 1.043 217 R CA 0.372 56.433 56.100 -0.065 0.000 1.006 217 R CB -0.625 29.651 30.300 -0.040 0.000 0.885 217 R HN 0.430 nan 8.270 nan 0.000 0.467 218 D N 0.648 121.038 120.400 -0.018 0.000 2.402 218 D HA 0.041 4.682 4.640 0.001 0.000 0.235 218 D C 0.967 177.313 176.300 0.077 0.000 1.226 218 D CA 0.166 54.220 54.000 0.091 0.000 0.918 218 D CB 0.400 41.262 40.800 0.103 0.000 1.043 218 D HN 0.324 nan 8.370 nan 0.000 0.506 219 I N -1.384 119.176 120.570 -0.017 0.000 4.082 219 I HA 0.419 4.590 4.170 0.001 0.000 0.337 219 I C 0.738 176.655 176.117 -0.333 0.000 1.352 219 I CA -0.380 60.828 61.300 -0.153 0.000 1.097 219 I CB 0.368 38.234 38.000 -0.224 0.000 1.048 219 I HN 0.279 nan 8.210 nan 0.000 0.393 220 G N 1.570 109.991 108.800 -0.632 0.000 2.603 220 G HA2 0.319 4.279 3.960 0.001 0.000 0.686 220 G HA3 0.319 4.279 3.960 0.001 0.000 0.686 220 G C -0.949 173.529 174.900 -0.704 0.000 1.286 220 G CA -0.379 43.986 45.100 -1.225 0.000 0.871 220 G HN 0.972 nan 8.290 nan 0.000 0.568 221 A N -0.982 121.539 122.820 -0.498 0.000 2.566 221 A HA 1.208 5.528 4.320 0.001 0.000 0.292 221 A C 1.379 178.918 177.584 -0.075 0.000 1.112 221 A CA 1.312 53.261 52.037 -0.147 0.000 0.707 221 A CB 0.990 20.021 19.000 0.051 0.000 1.302 221 A HN 3.041 nan 8.150 nan 0.000 0.409 222 G N 0.885 109.667 108.800 -0.030 0.000 2.611 222 G HA2 -0.335 3.625 3.960 0.001 0.000 0.301 222 G HA3 -0.335 3.625 3.960 0.001 0.000 0.301 222 G C 0.915 175.817 174.900 0.002 0.000 1.233 222 G CA 0.965 46.062 45.100 -0.005 0.000 0.993 222 G HN 1.013 nan 8.290 nan 0.000 0.553 223 K N 1.015 121.415 120.400 0.001 0.000 2.209 223 K HA 0.008 4.329 4.320 0.001 0.000 0.204 223 K C 2.512 179.104 176.600 -0.013 0.000 1.048 223 K CA 1.212 57.496 56.287 -0.005 0.000 0.940 223 K CB -0.386 32.091 32.500 -0.039 0.000 0.729 223 K HN 0.595 nan 8.250 nan 0.000 0.451 224 G N 1.378 110.164 108.800 -0.024 0.000 2.985 224 G HA2 -0.099 3.862 3.960 0.001 0.000 0.209 224 G HA3 -0.099 3.862 3.960 0.001 0.000 0.209 224 G C 0.097 175.048 174.900 0.085 0.000 1.165 224 G CA -0.339 44.767 45.100 0.010 0.000 0.776 224 G HN 0.109 nan 8.290 nan 0.000 0.541 225 K N 0.201 120.612 120.400 0.018 0.000 2.447 225 K HA 0.106 4.426 4.320 0.001 0.000 0.281 225 K C -0.024 176.533 176.600 -0.071 0.000 1.031 225 K CA -0.196 55.987 56.287 -0.172 0.000 1.019 225 K CB 0.001 32.365 32.500 -0.227 0.000 0.918 225 K HN 0.303 nan 8.250 nan 0.000 0.476 226 Y N 1.049 121.274 120.300 -0.126 0.000 4.936 226 Y HA -0.284 4.267 4.550 0.001 0.000 0.266 226 Y C -0.194 175.439 175.900 -0.445 0.000 0.909 226 Y CA 0.886 58.821 58.100 -0.276 0.000 1.828 226 Y CB -2.371 35.898 38.460 -0.319 0.000 1.283 226 Y HN 0.704 nan 8.280 nan 0.000 0.511 227 Y N -0.478 119.770 120.300 -0.087 0.000 2.524 227 Y HA 0.698 5.249 4.550 0.001 0.000 0.266 227 Y C 1.033 176.830 175.900 -0.171 0.000 1.180 227 Y CA 0.031 58.034 58.100 -0.162 0.000 1.244 227 Y CB 0.539 38.908 38.460 -0.151 0.000 1.125 227 Y HN 0.207 nan 8.280 nan 0.000 0.524 228 A N 0.396 123.175 122.820 -0.068 0.000 2.343 228 A HA 0.773 5.093 4.320 0.001 0.000 0.316 228 A C -1.211 176.352 177.584 -0.036 0.000 1.104 228 A CA -0.579 51.445 52.037 -0.021 0.000 0.768 228 A CB 0.923 19.914 19.000 -0.015 0.000 1.213 228 A HN -0.027 nan 8.150 nan 0.000 0.456 229 V N 3.658 123.560 119.914 -0.019 0.000 2.531 229 V HA 0.458 4.578 4.120 0.001 0.000 0.301 229 V C -0.792 175.278 176.094 -0.040 0.000 1.034 229 V CA -0.869 61.385 62.300 -0.078 0.000 0.865 229 V CB 1.834 33.560 31.823 -0.161 0.000 0.995 229 V HN 0.889 nan 8.190 nan 0.000 0.424 230 N N 3.555 122.219 118.700 -0.060 0.000 2.346 230 N HA 0.459 5.199 4.740 0.001 0.000 0.289 230 N C -1.441 173.970 175.510 -0.165 0.000 1.027 230 N CA -0.274 52.769 53.050 -0.012 0.000 0.864 230 N CB 2.630 41.150 38.487 0.055 0.000 1.370 230 N HN 0.693 nan 8.380 nan 0.000 0.481 231 F N 4.580 124.304 119.950 -0.376 0.000 2.307 231 F HA 0.363 4.891 4.527 0.001 0.000 0.369 231 F C -2.064 173.503 175.800 -0.389 0.000 1.076 231 F CA -1.892 55.904 58.000 -0.339 0.000 1.149 231 F CB 1.338 40.156 39.000 -0.304 0.000 1.410 231 F HN 0.226 nan 8.300 nan 0.000 0.481 232 P HA 0.194 nan 4.420 nan 0.000 0.276 232 P C -0.993 176.541 177.300 0.390 0.000 1.230 232 P CA -0.106 62.990 63.100 -0.006 0.000 0.776 232 P CB 1.614 33.216 31.700 -0.164 0.000 0.888 233 M N 2.427 122.314 119.600 0.479 0.000 2.644 233 M HA 0.453 4.933 4.480 0.001 0.000 0.304 233 M C 0.607 177.141 176.300 0.389 0.000 1.215 233 M CA -0.781 54.836 55.300 0.528 0.000 0.871 233 M CB 2.879 35.764 32.600 0.474 0.000 1.740 233 M HN 0.182 nan 8.290 nan 0.000 0.464 234 R N -0.150 120.481 120.500 0.220 0.000 2.606 234 R HA 0.414 4.754 4.340 0.001 0.000 0.249 234 R C -0.925 175.485 176.300 0.184 0.000 1.127 234 R CA -0.939 55.223 56.100 0.103 0.000 1.133 234 R CB 0.510 30.759 30.300 -0.085 0.000 1.243 234 R HN 0.521 nan 8.270 nan 0.000 0.558 235 D N -0.009 120.461 120.400 0.117 0.000 2.419 235 D HA 0.116 4.756 4.640 0.001 0.000 0.236 235 D C 1.069 177.441 176.300 0.119 0.000 1.165 235 D CA 1.473 55.565 54.000 0.154 0.000 0.882 235 D CB 0.660 41.501 40.800 0.069 0.000 1.201 235 D HN 0.763 nan 8.370 nan 0.000 0.443 236 G N 1.082 109.977 108.800 0.159 0.000 2.143 236 G HA2 -0.295 3.666 3.960 0.001 0.000 0.249 236 G HA3 -0.295 3.666 3.960 0.001 0.000 0.249 236 G C 0.523 175.410 174.900 -0.022 0.000 0.981 236 G CA -0.102 45.039 45.100 0.068 0.000 0.665 236 G HN 0.569 nan 8.290 nan 0.000 0.528 237 I N 1.835 122.306 120.570 -0.165 0.000 2.815 237 I HA 0.296 4.466 4.170 0.001 0.000 0.291 237 I C 0.633 176.654 176.117 -0.160 0.000 1.209 237 I CA 0.334 61.493 61.300 -0.236 0.000 1.431 237 I CB 0.387 38.114 38.000 -0.456 0.000 1.351 237 I HN 0.419 nan 8.210 nan 0.000 0.585 238 D N 4.505 124.857 120.400 -0.080 0.000 2.449 238 D HA 0.192 4.832 4.640 0.001 0.000 0.250 238 D C 0.340 176.618 176.300 -0.036 0.000 1.050 238 D CA -0.530 53.440 54.000 -0.050 0.000 1.024 238 D CB 0.613 41.398 40.800 -0.025 0.000 1.218 238 D HN 0.385 nan 8.370 nan 0.000 0.566 239 D N -0.390 119.987 120.400 -0.039 0.000 2.116 239 D HA -0.211 4.430 4.640 0.001 0.000 0.193 239 D C 1.793 178.096 176.300 0.004 0.000 0.998 239 D CA 2.242 56.222 54.000 -0.033 0.000 0.836 239 D CB -0.101 40.678 40.800 -0.036 0.000 0.951 239 D HN 0.785 nan 8.370 nan 0.000 0.449 240 E N 0.144 120.345 120.200 0.002 0.000 2.047 240 E HA -0.087 4.264 4.350 0.001 0.000 0.191 240 E C 2.040 178.649 176.600 0.016 0.000 0.987 240 E CA 1.400 57.805 56.400 0.010 0.000 0.799 240 E CB -0.352 29.350 29.700 0.004 0.000 0.752 240 E HN -0.041 nan 8.360 nan 0.000 0.449 241 S N 0.007 115.715 115.700 0.012 0.000 2.356 241 S HA -0.178 4.292 4.470 0.001 0.000 0.223 241 S C 1.721 176.309 174.600 -0.020 0.000 1.032 241 S CA 1.311 59.512 58.200 0.001 0.000 1.005 241 S CB -0.545 62.653 63.200 -0.003 0.000 0.867 241 S HN 0.397 nan 8.310 nan 0.000 0.449 242 Y N 2.048 122.259 120.300 -0.148 0.000 2.163 242 Y HA -0.054 4.497 4.550 0.001 0.000 0.288 242 Y C 2.553 178.362 175.900 -0.153 0.000 1.136 242 Y CA 1.343 59.320 58.100 -0.205 0.000 1.147 242 Y CB -0.848 37.472 38.460 -0.234 0.000 0.987 242 Y HN 0.284 nan 8.280 nan 0.000 0.509 243 G N -0.662 108.211 108.800 0.122 0.000 2.442 243 G HA2 -0.268 3.692 3.960 0.001 0.000 0.219 243 G HA3 -0.268 3.692 3.960 0.001 0.000 0.219 243 G C 1.392 176.327 174.900 0.059 0.000 1.141 243 G CA 0.902 46.057 45.100 0.092 0.000 0.763 243 G HN 0.468 nan 8.290 nan 0.000 0.554 244 Q N -0.894 118.918 119.800 0.020 0.000 2.369 244 Q HA 0.062 4.403 4.340 0.001 0.000 0.206 244 Q C 2.101 178.104 176.000 0.004 0.000 0.963 244 Q CA 0.392 56.205 55.803 0.017 0.000 0.894 244 Q CB 0.055 28.800 28.738 0.011 0.000 0.965 244 Q HN 0.473 nan 8.270 nan 0.000 0.475 245 I N -1.329 119.198 120.570 -0.071 0.000 2.810 245 I HA -0.093 4.078 4.170 0.001 0.000 0.262 245 I C 1.565 177.622 176.117 -0.101 0.000 1.131 245 I CA 0.424 61.651 61.300 -0.122 0.000 1.453 245 I CB -0.101 37.646 38.000 -0.422 0.000 1.161 245 I HN 0.074 nan 8.210 nan 0.000 0.444 246 F N 1.703 121.430 119.950 -0.373 0.000 2.051 246 F HA -0.263 4.264 4.527 0.001 0.000 0.296 246 F C 2.631 178.380 175.800 -0.086 0.000 1.122 246 F CA 2.110 59.864 58.000 -0.410 0.000 1.201 246 F CB -0.250 38.468 39.000 -0.470 0.000 0.978 246 F HN -0.127 nan 8.300 nan 0.000 0.472 247 K N 0.051 120.544 120.400 0.155 0.000 2.009 247 K HA -0.181 4.140 4.320 0.001 0.000 0.210 247 K C -0.649 176.006 176.600 0.093 0.000 1.049 247 K CA 1.966 58.338 56.287 0.142 0.000 0.929 247 K CB -1.392 31.213 32.500 0.176 0.000 0.714 247 K HN 0.203 nan 8.250 nan 0.000 0.440 248 P HA -0.152 nan 4.420 nan 0.000 0.216 248 P C 1.447 178.886 177.300 0.232 0.000 1.153 248 P CA 1.019 64.259 63.100 0.233 0.000 0.848 248 P CB -0.008 31.852 31.700 0.267 0.000 0.787 249 I N -0.838 119.804 120.570 0.121 0.000 2.179 249 I HA -0.183 3.987 4.170 0.001 0.000 0.242 249 I C 2.204 178.207 176.117 -0.190 0.000 1.088 249 I CA 1.549 62.808 61.300 -0.068 0.000 1.357 249 I CB -1.309 36.734 38.000 0.071 0.000 1.051 249 I HN -0.070 nan 8.210 nan 0.000 0.409 250 I N 0.678 121.111 120.570 -0.229 0.000 2.252 250 I HA -0.202 3.969 4.170 0.001 0.000 0.245 250 I C 2.703 178.675 176.117 -0.242 0.000 1.102 250 I CA 1.132 62.248 61.300 -0.306 0.000 1.385 250 I CB -1.358 36.338 38.000 -0.506 0.000 1.064 250 I HN 0.155 nan 8.210 nan 0.000 0.414 251 S N 0.878 116.557 115.700 -0.036 0.000 2.365 251 S HA -0.253 4.217 4.470 0.001 0.000 0.225 251 S C 2.014 176.609 174.600 -0.007 0.000 1.039 251 S CA 1.797 60.066 58.200 0.116 0.000 1.033 251 S CB -0.245 63.105 63.200 0.249 0.000 0.887 251 S HN 0.294 nan 8.310 nan 0.000 0.447 252 K N 1.474 121.837 120.400 -0.062 0.000 2.057 252 K HA -0.015 4.305 4.320 0.001 0.000 0.207 252 K C 1.821 178.303 176.600 -0.197 0.000 1.049 252 K CA 1.195 57.389 56.287 -0.155 0.000 0.931 252 K CB -0.763 31.453 32.500 -0.474 0.000 0.714 252 K HN 0.179 nan 8.250 nan 0.000 0.440 253 V N 0.805 120.575 119.914 -0.241 0.000 2.343 253 V HA -0.280 3.841 4.120 0.001 0.000 0.247 253 V C 2.388 178.402 176.094 -0.133 0.000 1.051 253 V CA 1.794 63.974 62.300 -0.201 0.000 1.036 253 V CB -0.444 31.246 31.823 -0.222 0.000 0.654 253 V HN 0.370 nan 8.190 nan 0.000 0.451 254 M N -0.528 118.927 119.600 -0.242 0.000 2.117 254 M HA -0.190 4.290 4.480 0.001 0.000 0.262 254 M C 2.220 178.466 176.300 -0.090 0.000 1.065 254 M CA 1.798 56.933 55.300 -0.275 0.000 1.114 254 M CB -1.141 31.004 32.600 -0.758 0.000 1.361 254 M HN 0.524 nan 8.290 nan 0.000 0.408 255 E N 0.024 120.196 120.200 -0.047 0.000 2.038 255 E HA -0.212 4.138 4.350 0.001 0.000 0.195 255 E C 1.923 178.525 176.600 0.004 0.000 1.000 255 E CA 1.333 57.739 56.400 0.010 0.000 0.803 255 E CB 0.189 29.905 29.700 0.027 0.000 0.750 255 E HN 0.293 nan 8.360 nan 0.000 0.448 256 M N -0.777 118.816 119.600 -0.011 0.000 2.287 256 M HA -0.066 4.415 4.480 0.001 0.000 0.266 256 M C 2.062 178.412 176.300 0.082 0.000 1.079 256 M CA 1.184 56.486 55.300 0.002 0.000 1.146 256 M CB -0.897 31.669 32.600 -0.057 0.000 1.374 256 M HN 0.241 nan 8.290 nan 0.000 0.435 257 Y N 1.153 121.419 120.300 -0.057 0.000 2.436 257 Y HA 0.015 4.566 4.550 0.001 0.000 0.288 257 Y C 0.331 176.233 175.900 0.003 0.000 1.112 257 Y CA 0.237 58.337 58.100 -0.000 0.000 1.220 257 Y CB 0.505 38.962 38.460 -0.004 0.000 1.073 257 Y HN 0.275 nan 8.280 nan 0.000 0.552 258 Q N 1.265 121.038 119.800 -0.046 0.000 2.447 258 Q HA -0.195 4.146 4.340 0.001 0.000 0.348 258 Q C -2.547 173.324 176.000 -0.215 0.000 1.421 258 Q CA -0.096 55.643 55.803 -0.108 0.000 0.978 258 Q CB -1.242 27.445 28.738 -0.085 0.000 1.191 258 Q HN 0.337 nan 8.270 nan 0.000 0.371 259 P HA 0.013 nan 4.420 nan 0.000 0.274 259 P C 0.312 177.569 177.300 -0.071 0.000 1.237 259 P CA -0.002 62.993 63.100 -0.174 0.000 0.793 259 P CB 1.176 32.901 31.700 0.042 0.000 0.977 260 S N -0.581 115.101 115.700 -0.032 0.000 2.524 260 S HA 0.498 4.969 4.470 0.001 0.000 0.215 260 S C 0.620 175.239 174.600 0.031 0.000 0.986 260 S CA -0.075 58.163 58.200 0.064 0.000 0.911 260 S CB -0.032 63.264 63.200 0.159 0.000 0.805 260 S HN 0.743 nan 8.310 nan 0.000 0.501 261 A N 0.482 123.241 122.820 -0.102 0.000 2.587 261 A HA 0.773 5.093 4.320 0.001 0.000 0.293 261 A C -1.357 176.164 177.584 -0.104 0.000 1.087 261 A CA -0.706 51.191 52.037 -0.233 0.000 0.692 261 A CB 1.629 20.210 19.000 -0.699 0.000 1.291 261 A HN 0.377 nan 8.150 nan 0.000 0.407 262 V N 0.609 120.478 119.914 -0.075 0.000 2.709 262 V HA 0.597 4.717 4.120 0.001 0.000 0.308 262 V C -0.811 175.283 176.094 -0.001 0.000 1.062 262 V CA -0.582 61.712 62.300 -0.009 0.000 0.901 262 V CB 1.864 33.697 31.823 0.017 0.000 1.003 262 V HN 0.764 nan 8.190 nan 0.000 0.425 263 V N 5.337 125.282 119.914 0.052 0.000 2.409 263 V HA 0.521 4.642 4.120 0.001 0.000 0.291 263 V C -0.675 175.462 176.094 0.070 0.000 1.020 263 V CA -0.530 61.825 62.300 0.092 0.000 0.848 263 V CB 1.643 33.587 31.823 0.202 0.000 0.990 263 V HN 0.662 nan 8.190 nan 0.000 0.430 264 L N 4.687 125.935 121.223 0.042 0.000 2.316 264 L HA 0.522 4.862 4.340 0.001 0.000 0.280 264 L C -0.203 176.700 176.870 0.054 0.000 1.006 264 L CA 0.143 54.998 54.840 0.025 0.000 0.836 264 L CB 1.522 43.628 42.059 0.079 0.000 1.221 264 L HN 0.680 nan 8.230 nan 0.000 0.418 265 Q N 4.416 124.232 119.800 0.028 0.000 2.294 265 Q HA 0.220 4.560 4.340 0.001 0.000 0.257 265 Q C -0.792 175.321 176.000 0.188 0.000 0.955 265 Q CA -0.135 55.743 55.803 0.125 0.000 0.936 265 Q CB 1.117 29.964 28.738 0.181 0.000 1.188 265 Q HN 0.907 nan 8.270 nan 0.000 0.420 266 C N 3.719 123.192 119.300 0.289 0.000 2.395 266 C HA 0.319 4.779 4.460 0.001 0.000 0.315 266 C C 1.025 176.431 174.990 0.693 0.000 1.399 266 C CA -0.737 58.577 59.018 0.492 0.000 1.788 266 C CB -0.920 27.199 27.740 0.631 0.000 2.564 266 C HN 0.823 nan 8.230 nan 0.000 0.552 267 G N 0.736 109.822 108.800 0.477 0.000 2.178 267 G HA2 0.322 4.283 3.960 0.001 0.000 0.244 267 G HA3 0.322 4.283 3.960 0.001 0.000 0.244 267 G C 0.835 175.976 174.900 0.402 0.000 1.213 267 G CA 0.520 45.883 45.100 0.438 0.000 0.912 267 G HN 0.739 nan 8.290 nan 0.000 0.474 268 A N 2.198 125.101 122.820 0.137 0.000 2.337 268 A HA 0.194 4.514 4.320 0.001 0.000 0.227 268 A C 1.631 179.109 177.584 -0.177 0.000 1.259 268 A CA 0.794 52.662 52.037 -0.282 0.000 0.870 268 A CB 0.076 18.589 19.000 -0.812 0.000 0.927 268 A HN 0.642 nan 8.150 nan 0.000 0.497 269 D N 0.064 120.474 120.400 0.016 0.000 2.363 269 D HA -0.091 4.550 4.640 0.001 0.000 0.226 269 D C 1.279 177.625 176.300 0.077 0.000 1.020 269 D CA 1.017 55.079 54.000 0.103 0.000 0.892 269 D CB -0.635 40.369 40.800 0.341 0.000 0.900 269 D HN 0.380 nan 8.370 nan 0.000 0.531 270 S N -0.526 115.237 115.700 0.106 0.000 2.631 270 S HA 0.147 4.618 4.470 0.001 0.000 0.217 270 S C 0.755 175.463 174.600 0.180 0.000 0.958 270 S CA -0.599 57.708 58.200 0.178 0.000 0.920 270 S CB -0.435 62.965 63.200 0.334 0.000 0.776 270 S HN 0.174 nan 8.310 nan 0.000 0.517 271 L N 2.035 123.282 121.223 0.041 0.000 2.350 271 L HA 0.360 4.700 4.340 0.001 0.000 0.275 271 L C 0.880 177.764 176.870 0.023 0.000 1.099 271 L CA -0.562 54.269 54.840 -0.016 0.000 0.808 271 L CB 1.094 43.066 42.059 -0.146 0.000 1.149 271 L HN 0.152 nan 8.230 nan 0.000 0.442 272 S N 1.511 117.222 115.700 0.018 0.000 2.558 272 S HA 0.191 4.661 4.470 0.001 0.000 0.293 272 S C 1.156 175.758 174.600 0.002 0.000 1.292 272 S CA 0.668 58.881 58.200 0.022 0.000 1.063 272 S CB 0.131 63.332 63.200 0.002 0.000 0.831 272 S HN 1.009 nan 8.310 nan 0.000 0.499 273 G N 3.501 112.310 108.800 0.016 0.000 2.184 273 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 273 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 273 G C -0.136 174.771 174.900 0.012 0.000 0.975 273 G CA 0.387 45.490 45.100 0.005 0.000 0.642 273 G HN 0.931 nan 8.290 nan 0.000 0.536 274 D N -0.407 120.010 120.400 0.029 0.000 2.458 274 D HA 0.351 4.992 4.640 0.001 0.000 0.243 274 D C 1.841 178.195 176.300 0.091 0.000 1.146 274 D CA -0.090 53.946 54.000 0.060 0.000 0.877 274 D CB 0.357 41.213 40.800 0.094 0.000 1.176 274 D HN 0.279 nan 8.370 nan 0.000 0.461 275 R N 2.442 123.008 120.500 0.110 0.000 2.103 275 R HA -0.146 4.195 4.340 0.001 0.000 0.242 275 R C 1.468 177.817 176.300 0.082 0.000 1.142 275 R CA 1.219 57.372 56.100 0.090 0.000 0.960 275 R CB -0.131 30.228 30.300 0.097 0.000 0.858 275 R HN 0.604 nan 8.270 nan 0.000 0.439 276 L N -1.364 119.938 121.223 0.131 0.000 2.575 276 L HA 0.212 4.553 4.340 0.001 0.000 0.228 276 L C 1.323 178.306 176.870 0.189 0.000 1.075 276 L CA -0.201 54.693 54.840 0.090 0.000 0.867 276 L CB 0.257 42.270 42.059 -0.077 0.000 1.097 276 L HN 0.120 nan 8.230 nan 0.000 0.485 277 G N -1.138 107.774 108.800 0.187 0.000 2.528 277 G HA2 0.325 4.285 3.960 0.001 0.000 0.289 277 G HA3 0.325 4.285 3.960 0.001 0.000 0.289 277 G C -0.010 174.936 174.900 0.078 0.000 1.192 277 G CA -0.272 44.900 45.100 0.121 0.000 0.921 277 G HN 0.262 nan 8.290 nan 0.000 0.512 278 C N -0.004 119.292 119.300 -0.007 0.000 3.226 278 C HA 0.432 4.893 4.460 0.001 0.000 0.258 278 C C 0.417 175.560 174.990 0.255 0.000 1.688 278 C CA -0.936 58.122 59.018 0.066 0.000 1.774 278 C CB -2.041 25.696 27.740 -0.005 0.000 3.167 278 C HN 0.478 nan 8.230 nan 0.000 0.509 279 F N 1.416 121.376 119.950 0.017 0.000 2.410 279 F HA 0.347 4.874 4.527 0.001 0.000 0.324 279 F C 1.053 176.857 175.800 0.006 0.000 1.093 279 F CA -0.576 57.437 58.000 0.021 0.000 1.028 279 F CB 0.813 39.833 39.000 0.033 0.000 1.309 279 F HN 0.018 nan 8.300 nan 0.000 0.499 280 N N 1.621 120.408 118.700 0.144 0.000 2.553 280 N HA 0.258 4.999 4.740 0.001 0.000 0.298 280 N C -1.250 174.262 175.510 0.002 0.000 1.596 280 N CA -0.038 53.044 53.050 0.053 0.000 0.910 280 N CB 0.009 38.511 38.487 0.025 0.000 1.336 280 N HN 0.358 nan 8.380 nan 0.000 0.497 281 L N 0.599 121.824 121.223 0.003 0.000 2.375 281 L HA 0.432 4.772 4.340 0.001 0.000 0.271 281 L C 1.249 178.098 176.870 -0.035 0.000 1.107 281 L CA -0.515 54.293 54.840 -0.053 0.000 0.806 281 L CB 1.229 43.225 42.059 -0.105 0.000 1.146 281 L HN 0.185 nan 8.230 nan 0.000 0.447 282 T N -1.422 113.108 114.554 -0.040 0.000 2.849 282 T HA 0.263 4.613 4.350 0.001 0.000 0.276 282 T C 1.152 175.839 174.700 -0.022 0.000 0.971 282 T CA -0.830 61.248 62.100 -0.036 0.000 0.949 282 T CB 1.399 70.246 68.868 -0.036 0.000 1.093 282 T HN 0.214 nan 8.240 nan 0.000 0.545 283 V N 0.997 120.894 119.914 -0.028 0.000 2.427 283 V HA -0.096 4.025 4.120 0.001 0.000 0.248 283 V C 2.803 178.945 176.094 0.080 0.000 1.051 283 V CA 1.675 63.967 62.300 -0.013 0.000 1.048 283 V CB -0.851 30.909 31.823 -0.106 0.000 0.666 283 V HN 0.836 nan 8.190 nan 0.000 0.456 284 K N 0.089 120.507 120.400 0.030 0.000 2.057 284 K HA -0.080 4.241 4.320 0.001 0.000 0.206 284 K C 2.258 178.893 176.600 0.058 0.000 1.050 284 K CA 1.361 57.675 56.287 0.045 0.000 0.935 284 K CB -0.573 31.868 32.500 -0.098 0.000 0.715 284 K HN 0.548 nan 8.250 nan 0.000 0.439 285 G N 0.533 109.335 108.800 0.003 0.000 2.418 285 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 285 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 285 G C 1.366 176.214 174.900 -0.087 0.000 1.158 285 G CA 0.748 45.819 45.100 -0.047 0.000 0.771 285 G HN 0.339 nan 8.290 nan 0.000 0.545 286 H N 1.112 120.096 119.070 -0.143 0.000 2.321 286 H HA 0.018 4.575 4.556 0.001 0.000 0.300 286 H C 2.778 178.054 175.328 -0.087 0.000 1.087 286 H CA 1.503 57.452 56.048 -0.166 0.000 1.319 286 H CB -0.111 29.590 29.762 -0.102 0.000 1.379 286 H HN 0.307 nan 8.280 nan 0.000 0.501 287 A N 0.914 123.840 122.820 0.176 0.000 2.067 287 A HA -0.135 4.186 4.320 0.001 0.000 0.219 287 A C 2.308 179.929 177.584 0.061 0.000 1.158 287 A CA 1.468 53.616 52.037 0.185 0.000 0.661 287 A CB -0.331 18.904 19.000 0.393 0.000 0.801 287 A HN 0.289 nan 8.150 nan 0.000 0.452 288 K N 0.224 120.633 120.400 0.014 0.000 2.152 288 K HA -0.151 4.170 4.320 0.001 0.000 0.206 288 K C 1.635 178.181 176.600 -0.089 0.000 1.048 288 K CA 2.043 58.321 56.287 -0.016 0.000 0.933 288 K CB -1.183 31.305 32.500 -0.020 0.000 0.721 288 K HN 0.528 nan 8.250 nan 0.000 0.447 289 C N -0.748 118.368 119.300 -0.307 0.000 2.429 289 C HA -0.047 4.413 4.460 0.001 0.000 0.277 289 C C 2.531 177.470 174.990 -0.085 0.000 1.262 289 C CA 0.734 59.406 59.018 -0.577 0.000 1.733 289 C CB -0.792 26.300 27.740 -1.080 0.000 2.010 289 C HN 0.283 nan 8.230 nan 0.000 0.483 290 V N 1.268 121.167 119.914 -0.026 0.000 2.295 290 V HA -0.238 3.882 4.120 0.001 0.000 0.246 290 V C 2.382 178.534 176.094 0.096 0.000 1.049 290 V CA 2.080 64.429 62.300 0.081 0.000 1.024 290 V CB -0.881 31.009 31.823 0.112 0.000 0.648 290 V HN 0.610 nan 8.190 nan 0.000 0.447 291 E N 0.137 120.376 120.200 0.066 0.000 2.038 291 E HA -0.200 4.151 4.350 0.001 0.000 0.195 291 E C 2.297 178.958 176.600 0.101 0.000 1.000 291 E CA 1.664 58.101 56.400 0.061 0.000 0.803 291 E CB -0.392 29.332 29.700 0.041 0.000 0.750 291 E HN 0.444 nan 8.360 nan 0.000 0.448 292 V N 1.256 121.265 119.914 0.158 0.000 2.282 292 V HA -0.260 3.861 4.120 0.001 0.000 0.249 292 V C 2.398 178.707 176.094 0.358 0.000 1.057 292 V CA 1.580 64.032 62.300 0.254 0.000 1.032 292 V CB -0.431 31.634 31.823 0.404 0.000 0.645 292 V HN 0.138 nan 8.190 nan 0.000 0.447 293 V N -0.654 119.484 119.914 0.373 0.000 2.427 293 V HA -0.246 3.874 4.120 0.001 0.000 0.248 293 V C 2.418 178.710 176.094 0.330 0.000 1.051 293 V CA 1.845 64.377 62.300 0.387 0.000 1.048 293 V CB -0.698 31.293 31.823 0.280 0.000 0.666 293 V HN 0.518 nan 8.190 nan 0.000 0.456 294 K N 0.451 120.969 120.400 0.197 0.000 2.152 294 K HA -0.199 4.121 4.320 0.001 0.000 0.206 294 K C 2.208 178.855 176.600 0.079 0.000 1.048 294 K CA 1.924 58.284 56.287 0.121 0.000 0.933 294 K CB -0.497 32.046 32.500 0.071 0.000 0.721 294 K HN 0.736 nan 8.250 nan 0.000 0.447 295 T N -1.433 113.128 114.554 0.011 0.000 2.977 295 T HA -0.124 4.227 4.350 0.001 0.000 0.271 295 T C 1.436 175.967 174.700 -0.282 0.000 1.105 295 T CA 0.911 62.902 62.100 -0.182 0.000 1.116 295 T CB -0.330 68.331 68.868 -0.345 0.000 0.878 295 T HN 0.049 nan 8.240 nan 0.000 0.509 296 F N 1.710 121.684 119.950 0.039 0.000 2.797 296 F HA 0.335 4.863 4.527 0.001 0.000 0.302 296 F C 0.941 176.757 175.800 0.028 0.000 1.130 296 F CA -0.545 57.475 58.000 0.033 0.000 1.387 296 F CB -0.467 38.555 39.000 0.036 0.000 1.107 296 F HN 0.087 nan 8.300 nan 0.000 0.577 297 N N 1.003 119.786 118.700 0.138 0.000 2.725 297 N HA -0.206 4.535 4.740 0.001 0.000 0.249 297 N C -0.664 174.902 175.510 0.094 0.000 1.103 297 N CA 0.623 53.726 53.050 0.087 0.000 0.707 297 N CB -1.729 36.790 38.487 0.053 0.000 1.043 297 N HN 0.284 nan 8.380 nan 0.000 0.553 298 L N 0.197 121.488 121.223 0.113 0.000 2.334 298 L HA 0.495 4.836 4.340 0.001 0.000 0.275 298 L C -1.702 175.198 176.870 0.049 0.000 1.036 298 L CA -1.882 53.006 54.840 0.080 0.000 0.807 298 L CB 0.895 43.000 42.059 0.077 0.000 1.231 298 L HN -0.242 nan 8.230 nan 0.000 0.438 299 P HA -0.000 nan 4.420 nan 0.000 0.261 299 P C -1.073 176.210 177.300 -0.028 0.000 1.173 299 P CA 0.137 63.237 63.100 -0.001 0.000 0.760 299 P CB 0.392 32.081 31.700 -0.018 0.000 0.783 300 L N 4.858 126.071 121.223 -0.016 0.000 2.439 300 L HA 0.532 4.873 4.340 0.001 0.000 0.270 300 L C -1.632 175.216 176.870 -0.036 0.000 0.972 300 L CA -0.870 53.962 54.840 -0.014 0.000 0.836 300 L CB 1.813 43.885 42.059 0.022 0.000 1.255 300 L HN 0.105 nan 8.230 nan 0.000 0.404 301 L N 5.734 126.927 121.223 -0.051 0.000 2.265 301 L HA 0.639 4.980 4.340 0.001 0.000 0.289 301 L C -0.894 175.923 176.870 -0.088 0.000 1.033 301 L CA 0.030 54.822 54.840 -0.080 0.000 0.814 301 L CB 1.073 43.082 42.059 -0.084 0.000 1.203 301 L HN 0.714 nan 8.230 nan 0.000 0.423 302 M N 6.454 125.951 119.600 -0.171 0.000 2.205 302 M HA 0.516 4.996 4.480 0.001 0.000 0.344 302 M C -1.024 175.016 176.300 -0.433 0.000 1.085 302 M CA -0.221 54.938 55.300 -0.236 0.000 1.001 302 M CB 1.508 33.944 32.600 -0.274 0.000 1.626 302 M HN 0.462 nan 8.290 nan 0.000 0.442 303 L N 1.030 122.095 121.223 -0.263 0.000 2.333 303 L HA 0.800 5.141 4.340 0.001 0.000 0.263 303 L C 0.696 177.504 176.870 -0.103 0.000 1.014 303 L CA -0.894 53.803 54.840 -0.239 0.000 0.820 303 L CB 1.977 43.990 42.059 -0.077 0.000 1.352 303 L HN 0.806 nan 8.230 nan 0.000 0.421 304 G N -0.555 108.143 108.800 -0.171 0.000 2.735 304 G HA2 0.670 4.630 3.960 0.001 0.000 0.192 304 G HA3 0.670 4.630 3.960 0.001 0.000 0.192 304 G C 0.028 174.987 174.900 0.098 0.000 1.547 304 G CA 0.320 45.214 45.100 -0.342 0.000 1.080 304 G HN 0.976 nan 8.290 nan 0.000 0.569 305 G N -2.377 106.611 108.800 0.313 0.000 2.441 305 G HA2 0.539 4.499 3.960 0.001 0.000 0.222 305 G HA3 0.539 4.499 3.960 0.001 0.000 0.222 305 G C 0.287 175.380 174.900 0.323 0.000 1.254 305 G CA 0.275 45.529 45.100 0.255 0.000 0.959 305 G HN 1.355 nan 8.290 nan 0.000 0.474 306 G N -1.117 107.827 108.800 0.239 0.000 2.716 306 G HA2 0.667 4.627 3.960 0.001 0.000 0.251 306 G HA3 0.667 4.627 3.960 0.001 0.000 0.251 306 G C 0.614 175.401 174.900 -0.187 0.000 1.224 306 G CA 0.748 45.925 45.100 0.128 0.000 0.891 306 G HN 2.208 nan 8.290 nan 0.000 0.561 307 G N -1.760 106.573 108.800 -0.778 0.000 2.414 307 G HA2 0.199 4.160 3.960 0.001 0.000 0.213 307 G HA3 0.199 4.160 3.960 0.001 0.000 0.213 307 G C -0.599 173.727 174.900 -0.957 0.000 1.444 307 G CA -0.477 44.220 45.100 -0.672 0.000 1.076 307 G HN 0.648 nan 8.290 nan 0.000 0.638 308 Y N 0.628 120.905 120.300 -0.038 0.000 2.453 308 Y HA 0.305 4.855 4.550 0.001 0.000 0.247 308 Y C 1.619 177.486 175.900 -0.055 0.000 1.124 308 Y CA 0.134 58.217 58.100 -0.030 0.000 1.243 308 Y CB 1.413 39.882 38.460 0.015 0.000 1.213 308 Y HN 0.425 nan 8.280 nan 0.000 0.523 309 T N 3.663 118.207 114.554 -0.016 0.000 2.910 309 T HA 0.207 4.557 4.350 0.001 0.000 0.323 309 T C 1.606 176.229 174.700 -0.128 0.000 1.091 309 T CA -0.298 61.771 62.100 -0.051 0.000 0.960 309 T CB 0.064 68.902 68.868 -0.050 0.000 1.024 309 T HN 0.356 nan 8.240 nan 0.000 0.509 310 I N 2.045 122.549 120.570 -0.110 0.000 2.286 310 I HA -0.198 3.973 4.170 0.001 0.000 0.248 310 I C 2.542 178.541 176.117 -0.197 0.000 1.115 310 I CA 0.972 62.173 61.300 -0.165 0.000 1.392 310 I CB -0.378 37.558 38.000 -0.107 0.000 1.065 310 I HN 0.441 nan 8.210 nan 0.000 0.418 311 R N 1.451 121.845 120.500 -0.177 0.000 2.091 311 R HA -0.155 4.185 4.340 0.001 0.000 0.238 311 R C 1.582 177.887 176.300 0.009 0.000 1.136 311 R CA 2.046 58.035 56.100 -0.186 0.000 0.959 311 R CB -1.043 29.085 30.300 -0.287 0.000 0.856 311 R HN 0.389 nan 8.270 nan 0.000 0.437 312 N N 0.626 119.263 118.700 -0.105 0.000 2.354 312 N HA -0.030 4.711 4.740 0.001 0.000 0.179 312 N C 1.829 177.147 175.510 -0.320 0.000 1.021 312 N CA 0.933 53.888 53.050 -0.159 0.000 0.887 312 N CB -0.078 38.314 38.487 -0.159 0.000 0.974 312 N HN 0.063 nan 8.380 nan 0.000 0.437 313 V N 1.525 121.188 119.914 -0.419 0.000 2.295 313 V HA -0.197 3.923 4.120 0.001 0.000 0.246 313 V C 2.437 178.150 176.094 -0.634 0.000 1.049 313 V CA 1.847 63.693 62.300 -0.756 0.000 1.024 313 V CB -1.027 30.326 31.823 -0.782 0.000 0.648 313 V HN 0.270 nan 8.190 nan 0.000 0.447 314 A N 0.124 122.768 122.820 -0.292 0.000 1.892 314 A HA -0.281 4.040 4.320 0.001 0.000 0.218 314 A C 2.360 179.885 177.584 -0.098 0.000 1.188 314 A CA 2.247 54.228 52.037 -0.094 0.000 0.631 314 A CB -0.569 18.520 19.000 0.149 0.000 0.822 314 A HN 0.529 nan 8.150 nan 0.000 0.447 315 R N -1.338 119.111 120.500 -0.085 0.000 2.083 315 R HA -0.173 4.168 4.340 0.001 0.000 0.237 315 R C 2.425 178.616 176.300 -0.182 0.000 1.137 315 R CA 1.517 57.531 56.100 -0.143 0.000 0.951 315 R CB -1.043 29.170 30.300 -0.144 0.000 0.851 315 R HN 0.673 nan 8.270 nan 0.000 0.434 316 C N -0.096 119.031 119.300 -0.288 0.000 2.436 316 C HA -0.115 4.346 4.460 0.001 0.000 0.277 316 C C 2.250 177.140 174.990 -0.166 0.000 1.241 316 C CA 0.467 59.311 59.018 -0.290 0.000 1.721 316 C CB -0.967 26.427 27.740 -0.577 0.000 2.043 316 C HN 0.624 nan 8.230 nan 0.000 0.472 317 W N 0.634 121.664 121.300 -0.449 0.000 2.518 317 W HA 0.087 4.748 4.660 0.001 0.000 0.273 317 W C 2.548 178.792 176.519 -0.458 0.000 1.247 317 W CA 1.128 57.961 57.345 -0.853 0.000 1.288 317 W CB -1.792 26.713 29.460 -1.591 0.000 1.107 317 W HN 0.331 nan 8.180 nan 0.000 0.586 318 T N 0.116 114.647 114.554 -0.039 0.000 2.652 318 T HA -0.283 4.068 4.350 0.001 0.000 0.267 318 T C 1.541 176.256 174.700 0.024 0.000 1.039 318 T CA 1.792 63.906 62.100 0.022 0.000 1.153 318 T CB -0.797 68.073 68.868 0.003 0.000 0.863 318 T HN 0.045 nan 8.240 nan 0.000 0.428 319 Y N 1.931 122.155 120.300 -0.127 0.000 2.181 319 Y HA -0.103 4.447 4.550 0.001 0.000 0.288 319 Y C 2.305 178.220 175.900 0.024 0.000 1.146 319 Y CA 1.266 59.302 58.100 -0.107 0.000 1.164 319 Y CB -0.262 38.125 38.460 -0.122 0.000 0.982 319 Y HN 0.339 nan 8.280 nan 0.000 0.515 320 E N -1.354 118.910 120.200 0.106 0.000 2.150 320 E HA -0.148 4.202 4.350 0.001 0.000 0.193 320 E C 1.998 178.744 176.600 0.243 0.000 0.985 320 E CA 1.522 58.023 56.400 0.168 0.000 0.814 320 E CB -0.151 29.755 29.700 0.344 0.000 0.752 320 E HN 0.422 nan 8.360 nan 0.000 0.466 321 T N 1.030 115.787 114.554 0.339 0.000 2.746 321 T HA -0.165 4.185 4.350 0.001 0.000 0.267 321 T C 2.031 176.785 174.700 0.090 0.000 1.039 321 T CA 1.256 63.555 62.100 0.331 0.000 1.142 321 T CB -0.177 68.932 68.868 0.402 0.000 0.866 321 T HN 0.243 nan 8.240 nan 0.000 0.444 322 A N 0.885 123.679 122.820 -0.042 0.000 1.930 322 A HA 0.017 4.337 4.320 0.001 0.000 0.217 322 A C 2.577 180.053 177.584 -0.179 0.000 1.175 322 A CA 0.988 52.940 52.037 -0.143 0.000 0.627 322 A CB -0.899 17.959 19.000 -0.236 0.000 0.815 322 A HN 0.348 nan 8.150 nan 0.000 0.443 323 V N 0.006 119.770 119.914 -0.250 0.000 2.295 323 V HA -0.281 3.840 4.120 0.001 0.000 0.246 323 V C 3.077 179.134 176.094 -0.061 0.000 1.049 323 V CA 1.964 64.146 62.300 -0.197 0.000 1.024 323 V CB -1.253 30.450 31.823 -0.201 0.000 0.648 323 V HN 0.611 nan 8.190 nan 0.000 0.447 324 A N -0.272 122.550 122.820 0.002 0.000 1.917 324 A HA -0.188 4.133 4.320 0.001 0.000 0.219 324 A C 2.084 179.674 177.584 0.010 0.000 1.182 324 A CA 1.929 53.986 52.037 0.032 0.000 0.633 324 A CB -0.571 18.473 19.000 0.074 0.000 0.819 324 A HN 0.544 nan 8.150 nan 0.000 0.448 325 L N -1.023 120.197 121.223 -0.006 0.000 2.599 325 L HA 0.027 4.368 4.340 0.001 0.000 0.230 325 L C 0.423 177.274 176.870 -0.030 0.000 1.141 325 L CA 0.415 55.245 54.840 -0.017 0.000 0.877 325 L CB -0.435 41.609 42.059 -0.025 0.000 1.009 325 L HN 0.433 nan 8.230 nan 0.000 0.447 326 D N -0.124 120.252 120.400 -0.040 0.000 2.737 326 D HA -0.253 4.388 4.640 0.001 0.000 0.238 326 D C -0.760 175.513 176.300 -0.045 0.000 1.157 326 D CA 0.335 54.310 54.000 -0.042 0.000 0.694 326 D CB -0.962 39.823 40.800 -0.024 0.000 1.021 326 D HN 0.267 nan 8.370 nan 0.000 0.420 327 C N 2.374 121.634 119.300 -0.067 0.000 2.432 327 C HA 0.413 4.873 4.460 0.001 0.000 0.334 327 C C -0.003 174.951 174.990 -0.060 0.000 1.155 327 C CA -0.723 58.262 59.018 -0.055 0.000 1.335 327 C CB 1.070 28.775 27.740 -0.058 0.000 1.964 327 C HN 0.321 nan 8.230 nan 0.000 0.444 328 E N 5.973 126.165 120.200 -0.012 0.000 1.892 328 E HA 0.187 4.538 4.350 0.001 0.000 0.271 328 E C 0.480 177.119 176.600 0.065 0.000 1.146 328 E CA -0.048 56.377 56.400 0.041 0.000 1.096 328 E CB 0.193 29.926 29.700 0.054 0.000 1.155 328 E HN 0.793 nan 8.360 nan 0.000 0.458 329 I N -1.066 119.525 120.570 0.035 0.000 2.813 329 I HA 0.202 4.373 4.170 0.001 0.000 0.287 329 I C -2.049 174.136 176.117 0.114 0.000 1.196 329 I CA -2.098 59.202 61.300 0.001 0.000 1.421 329 I CB -0.238 37.557 38.000 -0.340 0.000 1.365 329 I HN 0.040 nan 8.210 nan 0.000 0.591 330 P HA 0.056 nan 4.420 nan 0.000 0.267 330 P C -0.121 177.333 177.300 0.255 0.000 1.200 330 P CA -0.001 63.235 63.100 0.227 0.000 0.772 330 P CB 0.470 32.310 31.700 0.232 0.000 0.855 331 N N 0.769 119.585 118.700 0.194 0.000 2.409 331 N HA -0.100 4.640 4.740 0.001 0.000 0.179 331 N C -0.184 175.417 175.510 0.151 0.000 1.032 331 N CA 0.683 53.841 53.050 0.181 0.000 0.898 331 N CB -0.134 38.460 38.487 0.178 0.000 0.971 331 N HN 0.346 nan 8.380 nan 0.000 0.441 332 E N 0.417 120.707 120.200 0.151 0.000 2.129 332 E HA 0.164 4.514 4.350 0.001 0.000 0.283 332 E C -0.401 176.259 176.600 0.101 0.000 1.080 332 E CA -0.112 56.364 56.400 0.128 0.000 0.867 332 E CB 0.577 30.341 29.700 0.107 0.000 1.056 332 E HN 0.256 nan 8.360 nan 0.000 0.404 333 L N 6.098 127.373 121.223 0.087 0.000 2.525 333 L HA 0.117 4.458 4.340 0.001 0.000 0.278 333 L C -1.612 175.234 176.870 -0.041 0.000 1.218 333 L CA -1.307 53.505 54.840 -0.047 0.000 0.878 333 L CB -0.057 41.972 42.059 -0.049 0.000 1.127 333 L HN 0.387 nan 8.230 nan 0.000 0.492 334 P HA 0.012 nan 4.420 nan 0.000 0.276 334 P C -0.972 176.245 177.300 -0.138 0.000 1.261 334 P CA -0.484 62.468 63.100 -0.247 0.000 0.800 334 P CB 0.508 31.967 31.700 -0.402 0.000 1.066 335 Y N 2.296 122.388 120.300 -0.347 0.000 2.597 335 Y HA 0.098 4.648 4.550 0.001 0.000 0.336 335 Y C 0.463 176.255 175.900 -0.179 0.000 1.216 335 Y CA 0.960 58.766 58.100 -0.490 0.000 1.463 335 Y CB 0.098 38.252 38.460 -0.509 0.000 1.303 335 Y HN 0.557 nan 8.280 nan 0.000 0.576 336 N N 1.180 119.356 118.700 -0.874 0.000 2.825 336 N HA 0.215 4.956 4.740 0.001 0.000 0.253 336 N C -0.794 174.369 175.510 -0.578 0.000 1.426 336 N CA -0.761 52.019 53.050 -0.451 0.000 0.851 336 N CB 0.848 39.284 38.487 -0.084 0.000 1.470 336 N HN 0.369 nan 8.380 nan 0.000 0.517 337 D N -1.007 119.160 120.400 -0.388 0.000 2.351 337 D HA -0.080 4.561 4.640 0.001 0.000 0.216 337 D C -0.178 175.715 176.300 -0.678 0.000 0.968 337 D CA 1.533 55.197 54.000 -0.560 0.000 0.899 337 D CB -0.127 40.223 40.800 -0.751 0.000 0.907 337 D HN 0.568 nan 8.370 nan 0.000 0.514 338 Y N -1.487 118.866 120.300 0.088 0.000 2.715 338 Y HA 0.210 4.760 4.550 0.001 0.000 0.255 338 Y C 1.263 177.387 175.900 0.374 0.000 1.139 338 Y CA -0.756 57.446 58.100 0.170 0.000 1.151 338 Y CB -0.357 38.004 38.460 -0.164 0.000 1.201 338 Y HN -0.201 nan 8.280 nan 0.000 0.556 339 F N 2.603 122.676 119.950 0.205 0.000 2.115 339 F HA -0.328 4.199 4.527 0.001 0.000 0.300 339 F C 2.590 178.711 175.800 0.534 0.000 1.092 339 F CA 2.160 60.346 58.000 0.309 0.000 1.245 339 F CB 0.276 39.235 39.000 -0.068 0.000 0.995 339 F HN 0.261 nan 8.300 nan 0.000 0.481 340 E N -0.388 120.083 120.200 0.453 0.000 2.204 340 E HA -0.294 4.056 4.350 0.001 0.000 0.195 340 E C 1.885 178.560 176.600 0.125 0.000 0.990 340 E CA 1.465 58.064 56.400 0.333 0.000 0.821 340 E CB -1.520 28.314 29.700 0.223 0.000 0.750 340 E HN 0.545 nan 8.360 nan 0.000 0.477 341 Y N -0.079 120.159 120.300 -0.102 0.000 2.403 341 Y HA -0.084 4.466 4.550 0.001 0.000 0.291 341 Y C 1.457 177.013 175.900 -0.574 0.000 1.143 341 Y CA 1.065 58.932 58.100 -0.388 0.000 1.257 341 Y CB -0.311 37.778 38.460 -0.619 0.000 0.984 341 Y HN -0.002 nan 8.280 nan 0.000 0.550 342 F N -0.907 119.017 119.950 -0.044 0.000 2.693 342 F HA 0.314 4.841 4.527 0.001 0.000 0.303 342 F C 1.605 176.983 175.800 -0.704 0.000 1.097 342 F CA -0.468 57.378 58.000 -0.257 0.000 1.330 342 F CB -0.561 38.323 39.000 -0.193 0.000 1.067 342 F HN -0.191 nan 8.300 nan 0.000 0.565 343 G N 1.272 109.606 108.800 -0.776 0.000 2.606 343 G HA2 0.274 4.235 3.960 0.001 0.000 0.252 343 G HA3 0.274 4.235 3.960 0.001 0.000 0.252 343 G C -1.319 173.220 174.900 -0.602 0.000 1.206 343 G CA -0.710 43.634 45.100 -1.260 0.000 0.861 343 G HN 0.052 nan 8.290 nan 0.000 0.561 344 P HA 0.157 nan 4.420 nan 0.000 0.257 344 P C 0.190 177.221 177.300 -0.449 0.000 1.241 344 P CA 0.388 63.206 63.100 -0.468 0.000 0.816 344 P CB 0.834 32.441 31.700 -0.156 0.000 1.150 345 D N -0.694 119.449 120.400 -0.427 0.000 2.366 345 D HA 0.110 4.750 4.640 0.001 0.000 0.205 345 D C 0.363 176.671 176.300 0.014 0.000 1.022 345 D CA 0.063 53.993 54.000 -0.117 0.000 0.868 345 D CB -0.261 40.505 40.800 -0.057 0.000 0.953 345 D HN 0.027 nan 8.370 nan 0.000 0.514 346 F N 0.341 120.253 119.950 -0.065 0.000 3.093 346 F HA -0.277 4.250 4.527 0.001 0.000 0.287 346 F C 0.484 176.236 175.800 -0.079 0.000 0.882 346 F CA 0.458 58.369 58.000 -0.150 0.000 1.063 346 F CB -1.451 37.412 39.000 -0.228 0.000 1.097 346 F HN -0.174 nan 8.300 nan 0.000 0.604 347 K N 0.353 120.775 120.400 0.037 0.000 2.166 347 K HA 0.556 4.877 4.320 0.001 0.000 0.245 347 K C 0.798 177.366 176.600 -0.053 0.000 0.967 347 K CA -0.901 55.402 56.287 0.026 0.000 0.863 347 K CB 1.458 33.981 32.500 0.038 0.000 1.107 347 K HN 0.072 nan 8.250 nan 0.000 0.436 348 L N 1.213 122.387 121.223 -0.080 0.000 2.068 348 L HA -0.024 4.317 4.340 0.001 0.000 0.204 348 L C 0.815 177.457 176.870 -0.380 0.000 1.076 348 L CA 1.659 56.349 54.840 -0.249 0.000 0.753 348 L CB -0.117 41.750 42.059 -0.319 0.000 0.910 348 L HN 0.464 nan 8.230 nan 0.000 0.439 349 H N 0.106 119.094 119.070 -0.136 0.000 2.508 349 H HA 0.446 5.002 4.556 0.001 0.000 0.358 349 H C -0.202 175.056 175.328 -0.115 0.000 1.212 349 H CA 0.051 55.994 56.048 -0.175 0.000 1.356 349 H CB 1.087 30.724 29.762 -0.209 0.000 1.525 349 H HN 0.240 nan 8.280 nan 0.000 0.578 350 I N -1.754 118.825 120.570 0.016 0.000 2.892 350 I HA 0.488 4.659 4.170 0.001 0.000 0.306 350 I C -0.451 175.655 176.117 -0.018 0.000 1.078 350 I CA -0.865 60.424 61.300 -0.019 0.000 1.032 350 I CB 2.292 40.264 38.000 -0.046 0.000 1.229 350 I HN 0.186 nan 8.210 nan 0.000 0.435 351 S N 3.592 119.278 115.700 -0.023 0.000 2.578 351 S HA 0.564 5.035 4.470 0.001 0.000 0.283 351 S C -2.288 172.299 174.600 -0.023 0.000 1.195 351 S CA -0.951 57.235 58.200 -0.023 0.000 1.050 351 S CB 1.009 64.196 63.200 -0.021 0.000 1.012 351 S HN 0.600 nan 8.310 nan 0.000 0.511 352 P HA 0.206 nan 4.420 nan 0.000 0.274 352 P C -0.283 177.011 177.300 -0.009 0.000 1.246 352 P CA -0.434 62.657 63.100 -0.014 0.000 0.795 352 P CB 0.491 32.182 31.700 -0.015 0.000 1.006 353 S N 0.085 115.784 115.700 -0.002 0.000 2.694 353 S HA 0.158 4.628 4.470 0.001 0.000 0.278 353 S C 0.924 175.526 174.600 0.002 0.000 1.152 353 S CA -0.283 57.917 58.200 0.001 0.000 1.010 353 S CB -0.159 63.044 63.200 0.006 0.000 1.104 353 S HN 0.594 nan 8.310 nan 0.000 0.547 354 N N -0.583 118.119 118.700 0.003 0.000 2.398 354 N HA 0.076 4.816 4.740 0.001 0.000 0.188 354 N C 0.767 176.282 175.510 0.008 0.000 1.122 354 N CA -0.299 52.753 53.050 0.004 0.000 0.866 354 N CB -0.540 37.948 38.487 0.002 0.000 0.970 354 N HN 0.772 nan 8.380 nan 0.000 0.462 355 M N -0.021 119.587 119.600 0.013 0.000 2.252 355 M HA 0.056 4.536 4.480 0.001 0.000 0.329 355 M C 0.329 176.639 176.300 0.017 0.000 1.101 355 M CA -0.047 55.264 55.300 0.019 0.000 1.117 355 M CB 0.478 33.096 32.600 0.030 0.000 1.563 355 M HN -0.003 nan 8.290 nan 0.000 0.445 356 T N 1.678 116.242 114.554 0.017 0.000 2.884 356 T HA 0.126 4.477 4.350 0.001 0.000 0.298 356 T C 0.002 174.711 174.700 0.015 0.000 0.998 356 T CA -0.685 61.423 62.100 0.014 0.000 1.124 356 T CB 0.246 69.121 68.868 0.011 0.000 0.931 356 T HN 0.801 nan 8.240 nan 0.000 0.531 357 N N 4.029 122.735 118.700 0.011 0.000 2.399 357 N HA 0.078 4.818 4.740 0.001 0.000 0.259 357 N C 0.943 176.459 175.510 0.010 0.000 1.160 357 N CA -0.162 52.893 53.050 0.008 0.000 0.946 357 N CB 0.815 39.305 38.487 0.005 0.000 1.156 357 N HN 0.586 nan 8.380 nan 0.000 0.489 358 Q N 1.533 121.337 119.800 0.005 0.000 2.444 358 Q HA 0.081 4.422 4.340 0.001 0.000 0.206 358 Q C -0.464 175.514 176.000 -0.037 0.000 0.948 358 Q CA 0.385 56.179 55.803 -0.015 0.000 0.946 358 Q CB -0.029 28.695 28.738 -0.023 0.000 1.027 358 Q HN 0.572 nan 8.270 nan 0.000 0.513 359 N N 2.716 121.421 118.700 0.009 0.000 2.415 359 N HA 0.034 4.775 4.740 0.001 0.000 0.250 359 N C 0.007 175.596 175.510 0.132 0.000 1.127 359 N CA 0.155 53.259 53.050 0.091 0.000 0.945 359 N CB 0.938 39.533 38.487 0.181 0.000 1.196 359 N HN 0.127 nan 8.380 nan 0.000 0.499 360 T N -0.155 114.483 114.554 0.139 0.000 2.918 360 T HA 0.167 4.517 4.350 0.001 0.000 0.302 360 T C -1.578 173.217 174.700 0.158 0.000 1.045 360 T CA -1.397 60.777 62.100 0.124 0.000 1.114 360 T CB 1.436 70.367 68.868 0.104 0.000 0.965 360 T HN 0.114 nan 8.240 nan 0.000 0.540 361 P HA -0.161 nan 4.420 nan 0.000 0.216 361 P C 1.465 178.816 177.300 0.085 0.000 1.154 361 P CA 1.225 64.374 63.100 0.082 0.000 0.865 361 P CB 0.103 31.834 31.700 0.051 0.000 0.789 362 E N -1.566 118.687 120.200 0.089 0.000 2.031 362 E HA -0.244 4.106 4.350 0.001 0.000 0.193 362 E C 2.068 178.727 176.600 0.099 0.000 0.994 362 E CA 0.974 57.420 56.400 0.078 0.000 0.800 362 E CB -0.609 29.136 29.700 0.075 0.000 0.752 362 E HN 0.214 nan 8.360 nan 0.000 0.447 363 Y N 0.619 120.937 120.300 0.031 0.000 2.128 363 Y HA -0.289 4.261 4.550 0.001 0.000 0.284 363 Y C 2.238 178.168 175.900 0.049 0.000 1.154 363 Y CA 2.019 60.139 58.100 0.033 0.000 1.149 363 Y CB -0.086 38.403 38.460 0.048 0.000 0.976 363 Y HN 0.090 nan 8.280 nan 0.000 0.505 364 M N 0.062 119.701 119.600 0.065 0.000 2.108 364 M HA -0.204 4.277 4.480 0.001 0.000 0.261 364 M C 2.125 178.436 176.300 0.018 0.000 1.066 364 M CA 1.770 57.114 55.300 0.074 0.000 1.107 364 M CB -1.214 31.498 32.600 0.187 0.000 1.356 364 M HN 0.311 nan 8.290 nan 0.000 0.406 365 E N 0.748 120.950 120.200 0.004 0.000 2.077 365 E HA -0.165 4.185 4.350 0.001 0.000 0.193 365 E C 1.878 178.436 176.600 -0.071 0.000 0.989 365 E CA 1.540 57.931 56.400 -0.017 0.000 0.800 365 E CB 0.045 29.739 29.700 -0.010 0.000 0.746 365 E HN 0.194 nan 8.360 nan 0.000 0.452 366 K N 0.091 120.422 120.400 -0.114 0.000 2.026 366 K HA -0.073 4.248 4.320 0.001 0.000 0.208 366 K C 1.938 178.399 176.600 -0.232 0.000 1.048 366 K CA 1.087 57.287 56.287 -0.145 0.000 0.929 366 K CB -0.357 32.066 32.500 -0.127 0.000 0.713 366 K HN 0.161 nan 8.250 nan 0.000 0.439 367 I N 1.239 121.563 120.570 -0.410 0.000 2.142 367 I HA -0.278 3.893 4.170 0.001 0.000 0.240 367 I C 2.204 178.089 176.117 -0.386 0.000 1.078 367 I CA 1.493 62.432 61.300 -0.602 0.000 1.343 367 I CB -1.141 36.128 38.000 -1.219 0.000 1.046 367 I HN 0.227 nan 8.210 nan 0.000 0.405 368 K N 1.094 121.409 120.400 -0.142 0.000 2.074 368 K HA -0.272 4.049 4.320 0.001 0.000 0.209 368 K C 2.244 178.929 176.600 0.141 0.000 1.048 368 K CA 1.934 58.312 56.287 0.152 0.000 0.926 368 K CB -0.282 32.353 32.500 0.225 0.000 0.713 368 K HN 0.335 nan 8.250 nan 0.000 0.444 369 Q N 0.196 120.000 119.800 0.006 0.000 2.030 369 Q HA -0.264 4.077 4.340 0.001 0.000 0.204 369 Q C 2.241 178.257 176.000 0.026 0.000 0.986 369 Q CA 1.985 57.786 55.803 -0.002 0.000 0.843 369 Q CB -0.136 28.573 28.738 -0.048 0.000 0.904 369 Q HN 0.249 nan 8.270 nan 0.000 0.420 370 R N 0.335 120.809 120.500 -0.043 0.000 2.081 370 R HA -0.096 4.245 4.340 0.001 0.000 0.235 370 R C 2.209 178.486 176.300 -0.037 0.000 1.131 370 R CA 1.489 57.555 56.100 -0.056 0.000 0.960 370 R CB -0.576 29.654 30.300 -0.116 0.000 0.856 370 R HN 0.367 nan 8.270 nan 0.000 0.436 371 L N -0.680 120.515 121.223 -0.047 0.000 2.046 371 L HA -0.144 4.196 4.340 0.001 0.000 0.208 371 L C 2.205 179.034 176.870 -0.068 0.000 1.077 371 L CA 1.350 56.148 54.840 -0.070 0.000 0.747 371 L CB -0.527 41.484 42.059 -0.081 0.000 0.896 371 L HN 0.166 nan 8.230 nan 0.000 0.432 372 F N 0.703 120.609 119.950 -0.072 0.000 2.171 372 F HA -0.211 4.317 4.527 0.001 0.000 0.300 372 F C 2.527 178.275 175.800 -0.087 0.000 1.090 372 F CA 1.445 59.405 58.000 -0.067 0.000 1.293 372 F CB -0.278 38.694 39.000 -0.047 0.000 1.013 372 F HN 0.088 nan 8.300 nan 0.000 0.486 373 E N -0.135 120.112 120.200 0.079 0.000 2.077 373 E HA -0.216 4.135 4.350 0.001 0.000 0.193 373 E C 1.931 178.472 176.600 -0.098 0.000 0.989 373 E CA 1.294 57.688 56.400 -0.010 0.000 0.800 373 E CB -0.179 29.515 29.700 -0.011 0.000 0.746 373 E HN 0.337 nan 8.360 nan 0.000 0.452 374 N N 0.581 119.227 118.700 -0.091 0.000 2.142 374 N HA -0.119 4.622 4.740 0.001 0.000 0.186 374 N C 1.884 177.238 175.510 -0.260 0.000 1.023 374 N CA 0.852 53.827 53.050 -0.125 0.000 0.852 374 N CB -0.228 38.274 38.487 0.025 0.000 0.998 374 N HN 0.155 nan 8.380 nan 0.000 0.424 375 L N 0.987 122.070 121.223 -0.232 0.000 2.131 375 L HA -0.084 4.257 4.340 0.001 0.000 0.210 375 L C 2.262 178.987 176.870 -0.242 0.000 1.092 375 L CA 0.887 55.563 54.840 -0.273 0.000 0.759 375 L CB -0.303 41.551 42.059 -0.342 0.000 0.903 375 L HN 0.258 nan 8.230 nan 0.000 0.435 376 R N -0.536 119.847 120.500 -0.196 0.000 2.307 376 R HA -0.043 4.297 4.340 0.001 0.000 0.199 376 R C 1.631 177.795 176.300 -0.227 0.000 1.000 376 R CA 0.565 56.572 56.100 -0.155 0.000 1.023 376 R CB -0.098 30.152 30.300 -0.082 0.000 0.908 376 R HN 0.231 nan 8.270 nan 0.000 0.473 377 M N 0.983 120.350 119.600 -0.390 0.000 2.618 377 M HA 0.175 4.655 4.480 0.001 0.000 0.240 377 M C 0.641 176.690 176.300 -0.418 0.000 1.123 377 M CA 0.286 55.250 55.300 -0.559 0.000 1.060 377 M CB -0.364 31.464 32.600 -1.287 0.000 1.535 377 M HN 0.177 nan 8.290 nan 0.000 0.507 378 L N 0.000 121.037 121.223 -0.310 0.000 2.949 378 L HA 0.000 4.340 4.340 0.001 0.000 0.249 378 L CA 0.000 54.726 54.840 -0.189 0.000 0.813 378 L CB 0.000 41.941 42.059 -0.197 0.000 0.961 378 L HN 0.000 nan 8.230 nan 0.000 0.502