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 1n71_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIISEFDRNN PVLKDQLSDL LRLTWPEEYG DSSAEEVEEM MNPERIAVAA DATA SEQUENCE VDQDELVGFI GAIPQYGITG WELHPLVVES SRRKNQIGTR LVNYLEKEVA DATA SEQUENCE SRGGITIYLG TDDLDHGTTL SQTDLYEHTF DKVASIQNLR EHPYEFYEKL DATA SEQUENCE GYKIVGVLPN ANGWDKPDIW MAKTIIPRPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 I N 5.212 125.763 120.570 -0.032 0.000 2.692 2 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 2 I C -1.367 174.708 176.117 -0.070 0.000 1.200 2 I CA -0.498 60.780 61.300 -0.037 0.000 1.036 2 I CB 2.235 40.214 38.000 -0.036 0.000 1.258 2 I HN 0.709 nan 8.210 nan 0.000 0.421 3 I N 5.175 125.689 120.570 -0.092 0.000 2.354 3 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 3 I C 0.328 176.204 176.117 -0.402 0.000 0.989 3 I CA 0.288 61.457 61.300 -0.218 0.000 1.188 3 I CB 1.536 39.422 38.000 -0.191 0.000 1.342 3 I HN 0.699 nan 8.210 nan 0.000 0.457 4 S N 3.567 118.968 115.700 -0.498 0.000 2.672 4 S HA 0.552 5.022 4.470 -0.000 0.000 0.271 4 S C -0.970 173.425 174.600 -0.342 0.000 1.171 4 S CA -1.197 56.716 58.200 -0.479 0.000 0.817 4 S CB 0.926 64.048 63.200 -0.129 0.000 1.150 4 S HN 0.451 nan 8.310 nan 0.000 0.478 5 E N 0.426 120.588 120.200 -0.063 0.000 2.384 5 E HA 0.198 4.548 4.350 -0.000 0.000 0.266 5 E C -0.885 175.776 176.600 0.102 0.000 1.012 5 E CA -0.125 56.323 56.400 0.079 0.000 0.901 5 E CB 0.300 30.093 29.700 0.155 0.000 0.967 5 E HN 0.456 nan 8.360 nan 0.000 0.435 6 F N 3.164 123.139 119.950 0.041 0.000 2.538 6 F HA -0.048 4.479 4.527 -0.000 0.000 0.371 6 F C 0.716 176.563 175.800 0.078 0.000 1.087 6 F CA -0.168 57.889 58.000 0.095 0.000 1.250 6 F CB 0.497 39.644 39.000 0.245 0.000 1.110 6 F HN 0.304 nan 8.300 nan 0.000 0.570 7 D N 6.814 127.046 120.400 -0.280 0.000 2.416 7 D HA 0.044 4.684 4.640 -0.000 0.000 0.240 7 D C 1.023 177.394 176.300 0.119 0.000 1.250 7 D CA 0.044 53.986 54.000 -0.097 0.000 0.967 7 D CB 0.362 41.038 40.800 -0.207 0.000 1.059 7 D HN 0.682 nan 8.370 nan 0.000 0.512 8 R N 2.392 123.108 120.500 0.359 0.000 2.293 8 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 8 R C 0.613 177.043 176.300 0.217 0.000 1.091 8 R CA 0.533 56.861 56.100 0.379 0.000 1.004 8 R CB 0.151 30.596 30.300 0.242 0.000 0.865 8 R HN 0.316 nan 8.270 nan 0.000 0.469 9 N N 0.559 119.337 118.700 0.128 0.000 2.214 9 N HA -0.026 4.714 4.740 -0.000 0.000 0.214 9 N C -0.413 175.123 175.510 0.044 0.000 1.132 9 N CA 0.066 53.161 53.050 0.075 0.000 0.856 9 N CB 0.330 38.847 38.487 0.050 0.000 1.020 9 N HN 0.100 nan 8.380 nan 0.000 0.509 10 N N 1.986 120.705 118.700 0.032 0.000 2.500 10 N HA 0.201 4.941 4.740 -0.000 0.000 0.236 10 N C -1.912 173.609 175.510 0.018 0.000 1.022 10 N CA -1.685 51.353 53.050 -0.019 0.000 0.935 10 N CB 1.841 40.255 38.487 -0.122 0.000 1.147 10 N HN -0.098 nan 8.380 nan 0.000 0.512 11 P HA -0.131 nan 4.420 nan 0.000 0.215 11 P C 1.440 178.749 177.300 0.014 0.000 1.153 11 P CA 0.774 63.888 63.100 0.023 0.000 0.853 11 P CB 0.514 32.221 31.700 0.012 0.000 0.788 12 V N -0.586 119.324 119.914 -0.007 0.000 2.295 12 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 12 V C 2.457 178.543 176.094 -0.014 0.000 1.049 12 V CA 1.640 63.931 62.300 -0.016 0.000 1.024 12 V CB -1.307 30.498 31.823 -0.030 0.000 0.648 12 V HN 0.074 nan 8.190 nan 0.000 0.447 13 L N -0.464 120.737 121.223 -0.037 0.000 2.017 13 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 13 L C 2.638 179.582 176.870 0.123 0.000 1.073 13 L CA 1.751 56.569 54.840 -0.038 0.000 0.745 13 L CB -0.552 41.336 42.059 -0.285 0.000 0.894 13 L HN 0.290 nan 8.230 nan 0.000 0.432 14 K N -0.446 120.066 120.400 0.187 0.000 2.280 14 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 14 K C 1.581 178.196 176.600 0.025 0.000 1.047 14 K CA 1.044 57.427 56.287 0.161 0.000 0.942 14 K CB -0.080 32.496 32.500 0.127 0.000 0.739 14 K HN 0.353 nan 8.250 nan 0.000 0.457 15 D N 0.833 121.243 120.400 0.017 0.000 2.103 15 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 15 D C 1.946 178.231 176.300 -0.024 0.000 0.978 15 D CA 1.072 55.065 54.000 -0.010 0.000 0.829 15 D CB 0.117 40.912 40.800 -0.008 0.000 0.981 15 D HN 0.258 nan 8.370 nan 0.000 0.464 16 Q N 0.205 119.996 119.800 -0.015 0.000 2.084 16 Q HA -0.149 4.190 4.340 -0.000 0.000 0.202 16 Q C 2.274 178.245 176.000 -0.047 0.000 0.978 16 Q CA 0.663 56.451 55.803 -0.025 0.000 0.844 16 Q CB -0.123 28.607 28.738 -0.013 0.000 0.898 16 Q HN 0.162 nan 8.270 nan 0.000 0.426 17 L N 0.561 121.753 121.223 -0.052 0.000 2.042 17 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 17 L C 2.371 179.122 176.870 -0.197 0.000 1.076 17 L CA 2.037 56.780 54.840 -0.162 0.000 0.749 17 L CB -0.936 40.941 42.059 -0.303 0.000 0.893 17 L HN 0.081 nan 8.230 nan 0.000 0.432 18 S N -0.770 114.840 115.700 -0.150 0.000 2.359 18 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 18 S C 1.724 176.265 174.600 -0.097 0.000 1.035 18 S CA 1.632 59.752 58.200 -0.132 0.000 1.018 18 S CB -0.472 62.682 63.200 -0.078 0.000 0.876 18 S HN 0.633 nan 8.310 nan 0.000 0.448 19 D N 1.003 121.361 120.400 -0.070 0.000 2.117 19 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 19 D C 1.979 178.237 176.300 -0.069 0.000 0.987 19 D CA 0.899 54.868 54.000 -0.052 0.000 0.829 19 D CB -0.608 40.167 40.800 -0.042 0.000 0.961 19 D HN 0.346 nan 8.370 nan 0.000 0.460 20 L N 0.995 122.164 121.223 -0.089 0.000 2.012 20 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 20 L C 2.305 179.096 176.870 -0.132 0.000 1.073 20 L CA 1.388 56.163 54.840 -0.109 0.000 0.748 20 L CB -0.595 41.406 42.059 -0.096 0.000 0.891 20 L HN -0.002 nan 8.230 nan 0.000 0.431 21 L N -1.181 119.956 121.223 -0.142 0.000 2.027 21 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 21 L C 2.763 179.678 176.870 0.075 0.000 1.074 21 L CA 1.318 56.085 54.840 -0.121 0.000 0.745 21 L CB -0.512 41.224 42.059 -0.537 0.000 0.898 21 L HN 0.232 nan 8.230 nan 0.000 0.433 22 R N 0.144 120.667 120.500 0.039 0.000 2.070 22 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 22 R C 2.307 178.640 176.300 0.056 0.000 1.138 22 R CA 1.271 57.438 56.100 0.111 0.000 0.936 22 R CB -0.648 29.687 30.300 0.058 0.000 0.839 22 R HN 0.266 nan 8.270 nan 0.000 0.429 23 L N 0.242 121.454 121.223 -0.019 0.000 2.129 23 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 23 L C 2.297 179.097 176.870 -0.116 0.000 1.087 23 L CA 1.408 56.214 54.840 -0.058 0.000 0.757 23 L CB -0.663 41.350 42.059 -0.078 0.000 0.896 23 L HN 0.307 nan 8.230 nan 0.000 0.434 24 T N -2.326 112.107 114.554 -0.202 0.000 2.852 24 T HA -0.058 4.292 4.350 -0.000 0.000 0.256 24 T C 0.364 174.790 174.700 -0.456 0.000 1.038 24 T CA 0.723 62.535 62.100 -0.479 0.000 1.141 24 T CB 0.012 68.342 68.868 -0.897 0.000 0.869 24 T HN 0.221 nan 8.240 nan 0.000 0.439 25 W N 1.683 123.062 121.300 0.133 0.000 2.416 25 W HA 0.359 5.019 4.660 -0.000 0.000 0.294 25 W C -2.704 173.890 176.519 0.126 0.000 0.966 25 W CA -2.736 54.694 57.345 0.141 0.000 1.686 25 W CB 0.458 30.047 29.460 0.215 0.000 1.612 25 W HN 0.234 nan 8.180 nan 0.000 0.420 26 P HA -0.178 nan 4.420 nan 0.000 0.217 26 P C 1.193 178.565 177.300 0.119 0.000 1.150 26 P CA 1.968 65.156 63.100 0.147 0.000 0.832 26 P CB 0.566 32.318 31.700 0.087 0.000 0.787 27 E N -1.134 119.133 120.200 0.111 0.000 2.358 27 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 27 E C 1.786 178.376 176.600 -0.017 0.000 1.010 27 E CA 0.734 57.163 56.400 0.048 0.000 0.856 27 E CB -0.357 29.370 29.700 0.045 0.000 0.795 27 E HN 0.254 nan 8.360 nan 0.000 0.504 28 E N -1.139 119.034 120.200 -0.045 0.000 2.290 28 E HA 0.085 4.435 4.350 -0.000 0.000 0.197 28 E C -0.418 175.903 176.600 -0.465 0.000 0.948 28 E CA 0.523 56.730 56.400 -0.323 0.000 0.895 28 E CB 0.279 29.656 29.700 -0.538 0.000 0.865 28 E HN 0.120 nan 8.360 nan 0.000 0.486 29 Y N -2.090 118.282 120.300 0.119 0.000 2.686 29 Y HA 0.682 5.232 4.550 -0.000 0.000 0.330 29 Y C 1.207 177.149 175.900 0.071 0.000 1.082 29 Y CA -0.284 57.873 58.100 0.094 0.000 1.158 29 Y CB 1.775 40.313 38.460 0.131 0.000 1.333 29 Y HN -0.022 nan 8.280 nan 0.000 0.519 30 G N -0.163 108.782 108.800 0.242 0.000 2.906 30 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.196 30 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.196 30 G C 0.918 175.872 174.900 0.089 0.000 2.215 30 G CA 0.337 45.515 45.100 0.131 0.000 1.518 30 G HN 0.593 nan 8.290 nan 0.000 0.495 31 D N 1.055 121.500 120.400 0.076 0.000 2.103 31 D HA 0.060 4.700 4.640 -0.000 0.000 0.199 31 D C 1.672 178.006 176.300 0.057 0.000 0.978 31 D CA 1.698 55.729 54.000 0.053 0.000 0.829 31 D CB 0.076 40.899 40.800 0.038 0.000 0.981 31 D HN 0.282 nan 8.370 nan 0.000 0.464 32 S N -0.088 115.660 115.700 0.079 0.000 2.574 32 S HA 0.040 4.510 4.470 -0.000 0.000 0.242 32 S C 1.644 176.315 174.600 0.118 0.000 0.982 32 S CA 0.138 58.386 58.200 0.081 0.000 0.977 32 S CB 0.579 63.822 63.200 0.071 0.000 0.814 32 S HN 0.327 nan 8.310 nan 0.000 0.464 33 S N 2.862 118.637 115.700 0.126 0.000 2.351 33 S HA -0.174 4.296 4.470 -0.000 0.000 0.220 33 S C 2.140 176.744 174.600 0.006 0.000 1.035 33 S CA 1.091 59.347 58.200 0.094 0.000 1.031 33 S CB -0.784 62.444 63.200 0.046 0.000 0.928 33 S HN 0.550 nan 8.310 nan 0.000 0.433 34 A N 1.485 124.305 122.820 0.000 0.000 2.019 34 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 34 A C 2.139 179.719 177.584 -0.007 0.000 1.164 34 A CA 1.880 53.906 52.037 -0.019 0.000 0.644 34 A CB -0.846 18.149 19.000 -0.007 0.000 0.805 34 A HN 0.627 nan 8.150 nan 0.000 0.449 35 E N 0.114 120.325 120.200 0.020 0.000 2.107 35 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 35 E C 1.813 178.433 176.600 0.034 0.000 0.982 35 E CA 1.298 57.714 56.400 0.027 0.000 0.809 35 E CB -0.086 29.637 29.700 0.038 0.000 0.756 35 E HN 0.536 nan 8.360 nan 0.000 0.459 36 E N -0.257 119.978 120.200 0.059 0.000 2.158 36 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 36 E C 2.180 178.777 176.600 -0.005 0.000 0.982 36 E CA 0.602 57.053 56.400 0.085 0.000 0.823 36 E CB -0.103 29.741 29.700 0.240 0.000 0.766 36 E HN 0.181 nan 8.360 nan 0.000 0.468 37 V N 1.664 121.528 119.914 -0.083 0.000 2.392 37 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 37 V C 2.445 178.461 176.094 -0.131 0.000 1.059 37 V CA 1.970 64.160 62.300 -0.183 0.000 1.051 37 V CB -0.420 31.280 31.823 -0.204 0.000 0.658 37 V HN 0.179 nan 8.190 nan 0.000 0.455 38 E N 0.589 120.752 120.200 -0.060 0.000 2.153 38 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 38 E C 2.107 178.702 176.600 -0.009 0.000 0.988 38 E CA 1.500 57.883 56.400 -0.029 0.000 0.811 38 E CB -0.226 29.471 29.700 -0.006 0.000 0.746 38 E HN 0.668 nan 8.360 nan 0.000 0.466 39 E N -0.453 119.751 120.200 0.007 0.000 2.077 39 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 39 E C 2.031 178.657 176.600 0.043 0.000 0.989 39 E CA 1.379 57.800 56.400 0.034 0.000 0.800 39 E CB -0.165 29.571 29.700 0.059 0.000 0.746 39 E HN 0.391 nan 8.360 nan 0.000 0.452 40 M N -0.153 119.461 119.600 0.024 0.000 2.460 40 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 40 M C 1.768 178.088 176.300 0.034 0.000 1.071 40 M CA 0.738 56.069 55.300 0.051 0.000 1.096 40 M CB 0.108 32.712 32.600 0.006 0.000 1.408 40 M HN 0.095 nan 8.290 nan 0.000 0.463 41 M N -0.265 119.325 119.600 -0.017 0.000 2.558 41 M HA 0.050 4.529 4.480 -0.000 0.000 0.255 41 M C 0.620 176.950 176.300 0.051 0.000 1.113 41 M CA 0.263 55.563 55.300 0.001 0.000 1.097 41 M CB -1.357 31.234 32.600 -0.014 0.000 1.426 41 M HN 0.201 nan 8.290 nan 0.000 0.488 42 N N 2.548 121.279 118.700 0.052 0.000 2.219 42 N HA -0.086 4.654 4.740 -0.000 0.000 0.263 42 N C -1.947 173.611 175.510 0.079 0.000 1.269 42 N CA -0.402 52.683 53.050 0.058 0.000 0.831 42 N CB 1.215 39.733 38.487 0.051 0.000 1.059 42 N HN -0.032 nan 8.380 nan 0.000 0.475 43 P HA -0.162 nan 4.420 nan 0.000 0.218 43 P C 0.824 178.189 177.300 0.108 0.000 1.148 43 P CA 1.425 64.578 63.100 0.088 0.000 0.822 43 P CB 0.102 31.844 31.700 0.070 0.000 0.784 44 E N -0.625 119.629 120.200 0.089 0.000 2.347 44 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 44 E C 0.727 177.428 176.600 0.168 0.000 1.008 44 E CA 0.341 56.797 56.400 0.094 0.000 0.852 44 E CB -0.156 29.553 29.700 0.014 0.000 0.783 44 E HN 0.236 nan 8.360 nan 0.000 0.505 45 R N 0.606 121.212 120.500 0.177 0.000 2.553 45 R HA 0.534 4.874 4.340 -0.000 0.000 0.263 45 R C -0.062 176.403 176.300 0.275 0.000 1.066 45 R CA -0.679 55.579 56.100 0.263 0.000 1.135 45 R CB 1.163 31.573 30.300 0.183 0.000 1.148 45 R HN 0.046 nan 8.270 nan 0.000 0.558 46 I N 0.776 121.513 120.570 0.277 0.000 2.412 46 I HA 0.398 4.568 4.170 -0.000 0.000 0.296 46 I C -0.377 175.785 176.117 0.075 0.000 0.987 46 I CA -0.588 60.799 61.300 0.146 0.000 1.180 46 I CB 1.950 39.976 38.000 0.044 0.000 1.340 46 I HN 0.588 nan 8.210 nan 0.000 0.455 47 A N 6.460 129.320 122.820 0.066 0.000 2.357 47 A HA 0.760 5.080 4.320 -0.000 0.000 0.295 47 A C -1.073 176.517 177.584 0.009 0.000 1.121 47 A CA -0.446 51.591 52.037 -0.001 0.000 0.742 47 A CB 1.237 20.350 19.000 0.187 0.000 1.181 47 A HN 0.415 nan 8.150 nan 0.000 0.454 48 V N 1.496 121.243 119.914 -0.278 0.000 2.604 48 V HA 0.834 4.954 4.120 -0.000 0.000 0.305 48 V C 0.310 176.325 176.094 -0.132 0.000 1.043 48 V CA -0.232 61.968 62.300 -0.167 0.000 0.888 48 V CB 1.684 33.390 31.823 -0.195 0.000 0.995 48 V HN 1.299 nan 8.190 nan 0.000 0.429 49 A N 3.195 126.037 122.820 0.037 0.000 2.374 49 A HA 0.971 5.291 4.320 -0.000 0.000 0.317 49 A C -0.303 177.270 177.584 -0.019 0.000 1.094 49 A CA -0.449 51.681 52.037 0.156 0.000 0.765 49 A CB 1.783 20.973 19.000 0.317 0.000 1.268 49 A HN 1.394 nan 8.150 nan 0.000 0.438 50 A N 1.343 124.174 122.820 0.019 0.000 2.273 50 A HA 0.635 4.955 4.320 -0.000 0.000 0.315 50 A C -0.837 176.740 177.584 -0.011 0.000 1.256 50 A CA -0.390 51.632 52.037 -0.024 0.000 0.851 50 A CB 0.479 19.471 19.000 -0.013 0.000 1.172 50 A HN 1.096 nan 8.150 nan 0.000 0.508 51 V N 2.701 122.593 119.914 -0.035 0.000 2.487 51 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 51 V C -0.847 175.227 176.094 -0.034 0.000 1.028 51 V CA -0.501 61.777 62.300 -0.037 0.000 0.860 51 V CB 1.896 33.684 31.823 -0.059 0.000 0.991 51 V HN 0.948 nan 8.190 nan 0.000 0.427 52 D N 3.991 124.373 120.400 -0.029 0.000 2.454 52 D HA 0.524 5.164 4.640 -0.000 0.000 0.225 52 D C 0.534 176.817 176.300 -0.027 0.000 1.081 52 D CA 0.141 54.125 54.000 -0.026 0.000 0.864 52 D CB 0.740 41.526 40.800 -0.023 0.000 1.040 52 D HN 0.677 nan 8.370 nan 0.000 0.517 53 Q N 2.272 122.055 119.800 -0.027 0.000 2.061 53 Q HA -0.226 4.114 4.340 -0.000 0.000 0.228 53 Q C -0.253 175.727 176.000 -0.033 0.000 2.768 53 Q CA 1.961 57.748 55.803 -0.027 0.000 0.546 53 Q CB -1.062 27.661 28.738 -0.024 0.000 1.082 53 Q HN 0.593 nan 8.270 nan 0.000 0.476 54 D N -0.013 120.367 120.400 -0.034 0.000 2.538 54 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 54 D C -0.724 175.551 176.300 -0.041 0.000 1.297 54 D CA 0.062 54.037 54.000 -0.041 0.000 0.804 54 D CB 0.625 41.403 40.800 -0.037 0.000 1.122 54 D HN 0.258 nan 8.370 nan 0.000 0.519 55 E N 1.658 121.836 120.200 -0.035 0.000 2.134 55 E HA 0.251 4.601 4.350 -0.000 0.000 0.278 55 E C -0.728 175.857 176.600 -0.026 0.000 0.959 55 E CA -0.800 55.581 56.400 -0.031 0.000 0.783 55 E CB 1.445 31.128 29.700 -0.028 0.000 1.095 55 E HN -0.105 nan 8.360 nan 0.000 0.399 56 L N 6.518 127.730 121.223 -0.019 0.000 2.456 56 L HA 0.040 4.380 4.340 -0.000 0.000 0.277 56 L C 0.493 177.367 176.870 0.007 0.000 1.124 56 L CA 0.385 55.229 54.840 0.007 0.000 0.880 56 L CB 1.004 43.084 42.059 0.036 0.000 1.192 56 L HN 0.560 nan 8.230 nan 0.000 0.463 57 V N 2.047 121.966 119.914 0.007 0.000 3.643 57 V HA 0.704 4.824 4.120 -0.000 0.000 0.280 57 V C 0.644 176.740 176.094 0.004 0.000 1.351 57 V CA 0.514 62.810 62.300 -0.007 0.000 1.073 57 V CB -0.317 31.494 31.823 -0.020 0.000 0.863 57 V HN 0.806 nan 8.190 nan 0.000 0.436 58 G N -0.431 108.398 108.800 0.049 0.000 2.667 58 G HA2 0.596 4.556 3.960 -0.000 0.000 0.294 58 G HA3 0.596 4.556 3.960 -0.000 0.000 0.294 58 G C -2.137 172.879 174.900 0.193 0.000 1.467 58 G CA -0.546 44.599 45.100 0.075 0.000 0.852 58 G HN 0.295 nan 8.290 nan 0.000 0.521 59 F N 0.822 120.781 119.950 0.014 0.000 2.628 59 F HA 0.826 5.353 4.527 -0.000 0.000 0.309 59 F C -1.446 174.371 175.800 0.029 0.000 1.108 59 F CA -0.986 57.033 58.000 0.032 0.000 0.971 59 F CB 1.944 40.955 39.000 0.018 0.000 1.279 59 F HN 0.571 nan 8.300 nan 0.000 0.441 60 I N 3.684 123.748 120.570 -0.843 0.000 2.752 60 I HA 0.807 4.977 4.170 -0.000 0.000 0.295 60 I C -1.110 174.536 176.117 -0.785 0.000 1.219 60 I CA -0.425 60.559 61.300 -0.528 0.000 1.030 60 I CB 2.066 39.956 38.000 -0.183 0.000 1.259 60 I HN 0.805 nan 8.210 nan 0.000 0.423 61 G N 4.378 112.957 108.800 -0.368 0.000 2.733 61 G HA2 0.893 4.852 3.960 -0.000 0.000 0.288 61 G HA3 0.893 4.852 3.960 -0.000 0.000 0.288 61 G C -1.986 172.925 174.900 0.018 0.000 1.373 61 G CA -0.494 44.496 45.100 -0.182 0.000 0.895 61 G HN 0.899 nan 8.290 nan 0.000 0.479 62 A N -0.316 122.586 122.820 0.136 0.000 2.520 62 A HA 0.749 5.068 4.320 -0.000 0.000 0.298 62 A C -1.184 176.642 177.584 0.404 0.000 1.051 62 A CA -0.512 51.691 52.037 0.276 0.000 0.690 62 A CB 1.190 20.364 19.000 0.290 0.000 1.281 62 A HN 0.671 nan 8.150 nan 0.000 0.402 63 I N 3.145 123.902 120.570 0.311 0.000 2.378 63 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 63 I C -2.264 173.770 176.117 -0.138 0.000 0.992 63 I CA -2.293 59.075 61.300 0.113 0.000 1.154 63 I CB 2.592 40.622 38.000 0.050 0.000 1.315 63 I HN 0.392 nan 8.210 nan 0.000 0.448 64 P HA 0.109 nan 4.420 nan 0.000 0.280 64 P C -0.606 176.392 177.300 -0.503 0.000 1.300 64 P CA -0.173 62.206 63.100 -1.203 0.000 0.785 64 P CB 1.285 32.096 31.700 -1.482 0.000 0.874 65 Q N 2.058 121.691 119.800 -0.278 0.000 2.394 65 Q HA 0.066 4.406 4.340 -0.000 0.000 0.218 65 Q C -0.111 175.658 176.000 -0.385 0.000 0.907 65 Q CA 1.092 56.761 55.803 -0.223 0.000 0.919 65 Q CB 0.253 28.978 28.738 -0.021 0.000 1.051 65 Q HN 0.576 nan 8.270 nan 0.000 0.538 66 Y N 0.492 120.723 120.300 -0.115 0.000 2.575 66 Y HA 0.462 5.012 4.550 -0.000 0.000 0.326 66 Y C 1.167 177.007 175.900 -0.101 0.000 0.979 66 Y CA -0.087 57.961 58.100 -0.087 0.000 1.286 66 Y CB 1.020 39.448 38.460 -0.054 0.000 1.093 66 Y HN 0.259 nan 8.280 nan 0.000 0.501 67 G N 2.901 111.693 108.800 -0.013 0.000 2.651 67 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.315 67 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.315 67 G C 0.930 175.794 174.900 -0.060 0.000 1.258 67 G CA 0.939 46.028 45.100 -0.020 0.000 1.002 67 G HN 0.962 nan 8.290 nan 0.000 0.551 68 I N -1.120 119.469 120.570 0.033 0.000 4.082 68 I HA 0.327 4.497 4.170 -0.000 0.000 0.337 68 I C 2.157 178.458 176.117 0.306 0.000 1.352 68 I CA 1.236 62.611 61.300 0.126 0.000 1.097 68 I CB 0.347 38.453 38.000 0.176 0.000 1.048 68 I HN 0.593 nan 8.210 nan 0.000 0.393 69 T N -1.226 113.450 114.554 0.203 0.000 2.976 69 T HA 0.238 4.588 4.350 -0.000 0.000 0.257 69 T C 1.188 176.078 174.700 0.317 0.000 1.051 69 T CA 0.605 62.847 62.100 0.238 0.000 1.141 69 T CB -0.365 68.577 68.868 0.123 0.000 0.881 69 T HN 0.373 nan 8.240 nan 0.000 0.461 70 G N 0.495 109.461 108.800 0.276 0.000 2.437 70 G HA2 0.515 4.474 3.960 -0.000 0.000 0.315 70 G HA3 0.515 4.474 3.960 -0.000 0.000 0.315 70 G C -1.551 173.597 174.900 0.414 0.000 1.210 70 G CA -0.959 44.358 45.100 0.362 0.000 0.943 70 G HN 0.306 nan 8.290 nan 0.000 0.471 71 W N 0.689 122.170 121.300 0.302 0.000 2.666 71 W HA 0.523 5.183 4.660 -0.000 0.000 0.334 71 W C 0.195 176.742 176.519 0.046 0.000 1.051 71 W CA -0.919 56.545 57.345 0.200 0.000 1.224 71 W CB 1.880 31.408 29.460 0.113 0.000 1.405 71 W HN 0.469 nan 8.180 nan 0.000 0.513 72 E N 3.126 123.350 120.200 0.040 0.000 2.156 72 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 72 E C -1.097 175.456 176.600 -0.079 0.000 0.965 72 E CA -0.754 55.370 56.400 -0.459 0.000 0.789 72 E CB 1.158 30.562 29.700 -0.493 0.000 1.098 72 E HN 0.606 nan 8.360 nan 0.000 0.397 73 L N 6.712 127.877 121.223 -0.097 0.000 2.369 73 L HA 0.233 4.572 4.340 -0.000 0.000 0.279 73 L C -0.971 175.951 176.870 0.086 0.000 1.108 73 L CA 0.024 54.879 54.840 0.024 0.000 0.852 73 L CB 0.118 42.167 42.059 -0.016 0.000 1.169 73 L HN 0.635 nan 8.230 nan 0.000 0.452 74 H N 6.380 125.458 119.070 0.012 0.000 3.159 74 H HA 0.357 4.913 4.556 -0.000 0.000 0.313 74 H C -3.201 172.183 175.328 0.093 0.000 1.071 74 H CA -0.931 55.138 56.048 0.034 0.000 1.451 74 H CB 2.363 32.125 29.762 0.000 0.000 2.075 74 H HN 0.408 nan 8.280 nan 0.000 0.443 75 P HA 0.387 nan 4.420 nan 0.000 0.307 75 P C -1.363 175.951 177.300 0.024 0.000 1.307 75 P CA -0.996 61.911 63.100 -0.321 0.000 0.814 75 P CB 2.579 34.059 31.700 -0.367 0.000 1.311 76 L N 0.268 121.594 121.223 0.171 0.000 2.446 76 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 76 L C -1.512 175.548 176.870 0.317 0.000 0.975 76 L CA -0.798 54.166 54.840 0.207 0.000 0.848 76 L CB 1.220 43.421 42.059 0.236 0.000 1.225 76 L HN 0.166 nan 8.230 nan 0.000 0.410 77 V N 6.105 126.163 119.914 0.239 0.000 2.686 77 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 77 V C -1.543 174.561 176.094 0.017 0.000 1.065 77 V CA -0.333 62.046 62.300 0.132 0.000 0.894 77 V CB 2.435 34.334 31.823 0.127 0.000 1.004 77 V HN 0.513 nan 8.190 nan 0.000 0.424 78 V N 5.678 125.541 119.914 -0.084 0.000 2.531 78 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 78 V C 0.164 176.180 176.094 -0.130 0.000 1.034 78 V CA -0.707 61.538 62.300 -0.093 0.000 0.865 78 V CB 1.775 33.522 31.823 -0.126 0.000 0.995 78 V HN 1.009 nan 8.190 nan 0.000 0.424 79 E N 2.344 122.483 120.200 -0.101 0.000 2.694 79 E HA -0.086 4.264 4.350 -0.000 0.000 0.250 79 E C 1.407 177.935 176.600 -0.120 0.000 0.963 79 E CA 0.543 56.876 56.400 -0.111 0.000 0.949 79 E CB 0.694 30.348 29.700 -0.077 0.000 0.911 79 E HN 0.944 nan 8.360 nan 0.000 0.500 80 S N 2.083 117.699 115.700 -0.140 0.000 2.420 80 S HA -0.246 4.224 4.470 -0.000 0.000 0.237 80 S C 1.653 176.196 174.600 -0.096 0.000 1.023 80 S CA 1.587 59.709 58.200 -0.129 0.000 0.991 80 S CB -0.203 62.918 63.200 -0.133 0.000 0.792 80 S HN 0.506 nan 8.310 nan 0.000 0.488 81 S N 0.484 116.135 115.700 -0.082 0.000 2.603 81 S HA 0.270 4.740 4.470 -0.000 0.000 0.220 81 S C 1.251 175.816 174.600 -0.058 0.000 0.967 81 S CA -0.475 57.687 58.200 -0.063 0.000 0.920 81 S CB -0.046 63.121 63.200 -0.054 0.000 0.773 81 S HN 0.412 nan 8.310 nan 0.000 0.529 82 R N 0.853 121.313 120.500 -0.066 0.000 2.596 82 R HA 0.389 4.729 4.340 -0.000 0.000 0.369 82 R C -0.044 176.216 176.300 -0.066 0.000 1.042 82 R CA -0.148 55.918 56.100 -0.057 0.000 1.120 82 R CB 0.049 30.319 30.300 -0.050 0.000 1.353 82 R HN 0.399 nan 8.270 nan 0.000 0.564 83 R N 1.165 121.616 120.500 -0.082 0.000 2.649 83 R HA 0.182 4.522 4.340 -0.000 0.000 0.270 83 R C 0.366 176.619 176.300 -0.077 0.000 1.105 83 R CA -0.515 55.525 56.100 -0.100 0.000 1.193 83 R CB 0.414 30.637 30.300 -0.129 0.000 1.120 83 R HN -0.195 nan 8.270 nan 0.000 0.561 84 K N 0.158 120.509 120.400 -0.082 0.000 3.281 84 K HA -0.198 4.122 4.320 -0.000 0.000 0.295 84 K C -0.486 176.097 176.600 -0.029 0.000 1.233 84 K CA 1.076 57.332 56.287 -0.051 0.000 0.866 84 K CB -1.836 30.637 32.500 -0.045 0.000 1.265 84 K HN 0.696 nan 8.250 nan 0.000 0.482 85 N N 0.826 119.510 118.700 -0.028 0.000 2.517 85 N HA 0.064 4.804 4.740 -0.000 0.000 0.285 85 N C -0.164 175.346 175.510 0.000 0.000 1.528 85 N CA -0.063 52.979 53.050 -0.013 0.000 0.892 85 N CB 0.389 38.865 38.487 -0.019 0.000 1.356 85 N HN 0.126 nan 8.380 nan 0.000 0.495 86 Q N -0.638 119.171 119.800 0.016 0.000 2.406 86 Q HA -0.239 4.101 4.340 -0.000 0.000 0.236 86 Q C 0.900 176.926 176.000 0.043 0.000 0.799 86 Q CA 0.951 56.780 55.803 0.045 0.000 1.286 86 Q CB -2.080 26.681 28.738 0.040 0.000 1.615 86 Q HN 0.632 nan 8.270 nan 0.000 0.621 87 I N -0.885 119.692 120.570 0.011 0.000 2.252 87 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 87 I C 2.323 178.457 176.117 0.028 0.000 1.102 87 I CA 1.608 62.911 61.300 0.006 0.000 1.385 87 I CB -0.423 37.563 38.000 -0.024 0.000 1.064 87 I HN 0.343 nan 8.210 nan 0.000 0.414 88 G N 0.146 108.951 108.800 0.008 0.000 2.418 88 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 88 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 88 G C 1.660 176.745 174.900 0.308 0.000 1.158 88 G CA 1.314 46.449 45.100 0.059 0.000 0.771 88 G HN 0.260 nan 8.290 nan 0.000 0.545 89 T N 0.742 115.478 114.554 0.305 0.000 2.708 89 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 89 T C 2.528 177.315 174.700 0.144 0.000 1.037 89 T CA 1.269 63.501 62.100 0.219 0.000 1.146 89 T CB -0.154 68.799 68.868 0.142 0.000 0.865 89 T HN 0.282 nan 8.240 nan 0.000 0.435 90 R N 0.517 121.086 120.500 0.115 0.000 2.096 90 R HA 0.042 4.382 4.340 -0.000 0.000 0.235 90 R C 2.479 178.853 176.300 0.122 0.000 1.127 90 R CA 1.025 57.187 56.100 0.103 0.000 0.968 90 R CB -0.548 29.795 30.300 0.072 0.000 0.861 90 R HN 0.347 nan 8.270 nan 0.000 0.440 91 L N 0.092 121.375 121.223 0.100 0.000 2.027 91 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 91 L C 2.366 179.313 176.870 0.128 0.000 1.074 91 L CA 1.019 55.906 54.840 0.079 0.000 0.745 91 L CB -0.397 41.685 42.059 0.039 0.000 0.898 91 L HN 0.036 nan 8.230 nan 0.000 0.433 92 V N -0.007 120.004 119.914 0.162 0.000 2.343 92 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 92 V C 2.229 178.414 176.094 0.152 0.000 1.051 92 V CA 1.717 64.121 62.300 0.173 0.000 1.036 92 V CB -0.685 31.255 31.823 0.195 0.000 0.654 92 V HN 0.481 nan 8.190 nan 0.000 0.451 93 N N -0.609 118.172 118.700 0.135 0.000 2.120 93 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 93 N C 1.789 177.355 175.510 0.092 0.000 1.024 93 N CA 1.723 54.831 53.050 0.097 0.000 0.852 93 N CB -0.466 38.069 38.487 0.080 0.000 1.003 93 N HN 0.601 nan 8.380 nan 0.000 0.424 94 Y N 1.301 121.606 120.300 0.008 0.000 2.181 94 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 94 Y C 2.284 178.164 175.900 -0.034 0.000 1.146 94 Y CA 0.944 59.036 58.100 -0.012 0.000 1.164 94 Y CB -0.410 38.044 38.460 -0.010 0.000 0.982 94 Y HN -0.018 nan 8.280 nan 0.000 0.515 95 L N 0.556 121.889 121.223 0.185 0.000 2.046 95 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 95 L C 2.015 178.865 176.870 -0.033 0.000 1.077 95 L CA 1.991 56.871 54.840 0.068 0.000 0.747 95 L CB -0.723 41.370 42.059 0.056 0.000 0.896 95 L HN 0.258 nan 8.230 nan 0.000 0.432 96 E N -0.500 119.697 120.200 -0.004 0.000 2.077 96 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 96 E C 2.133 178.662 176.600 -0.117 0.000 0.989 96 E CA 1.349 57.721 56.400 -0.046 0.000 0.800 96 E CB -0.157 29.546 29.700 0.005 0.000 0.746 96 E HN 0.487 nan 8.360 nan 0.000 0.452 97 K N 0.942 121.261 120.400 -0.135 0.000 2.057 97 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 97 K C 2.000 178.475 176.600 -0.208 0.000 1.049 97 K CA 1.169 57.345 56.287 -0.184 0.000 0.931 97 K CB 0.169 32.513 32.500 -0.260 0.000 0.714 97 K HN -0.009 nan 8.250 nan 0.000 0.440 98 E N 0.403 120.469 120.200 -0.222 0.000 2.051 98 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 98 E C 2.138 178.561 176.600 -0.295 0.000 0.991 98 E CA 1.259 57.535 56.400 -0.206 0.000 0.799 98 E CB -0.223 29.401 29.700 -0.126 0.000 0.748 98 E HN 0.156 nan 8.360 nan 0.000 0.449 99 V N 1.736 121.406 119.914 -0.407 0.000 2.295 99 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 99 V C 2.503 178.362 176.094 -0.393 0.000 1.049 99 V CA 1.843 63.734 62.300 -0.681 0.000 1.024 99 V CB -0.905 30.487 31.823 -0.719 0.000 0.648 99 V HN 0.255 nan 8.190 nan 0.000 0.447 100 A N 0.827 123.505 122.820 -0.237 0.000 1.908 100 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 100 A C 2.532 180.056 177.584 -0.101 0.000 1.181 100 A CA 2.352 54.308 52.037 -0.134 0.000 0.627 100 A CB -0.826 18.110 19.000 -0.107 0.000 0.818 100 A HN 0.712 nan 8.150 nan 0.000 0.445 101 S N -0.336 115.293 115.700 -0.117 0.000 2.442 101 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 101 S C 1.616 176.193 174.600 -0.038 0.000 1.007 101 S CA 1.085 59.240 58.200 -0.075 0.000 0.965 101 S CB -0.366 62.784 63.200 -0.083 0.000 0.773 101 S HN 0.627 nan 8.310 nan 0.000 0.504 102 R N 0.627 121.098 120.500 -0.047 0.000 2.359 102 R HA 0.303 4.643 4.340 -0.000 0.000 0.231 102 R C 1.304 177.671 176.300 0.111 0.000 0.913 102 R CA 0.386 56.518 56.100 0.052 0.000 1.075 102 R CB 0.035 30.400 30.300 0.109 0.000 1.087 102 R HN 0.584 nan 8.270 nan 0.000 0.515 103 G N 0.470 109.305 108.800 0.059 0.000 2.141 103 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.231 103 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.231 103 G C 0.378 175.353 174.900 0.126 0.000 0.984 103 G CA -0.306 44.845 45.100 0.085 0.000 0.660 103 G HN 0.502 nan 8.290 nan 0.000 0.525 104 G N -0.747 108.115 108.800 0.104 0.000 2.483 104 G HA2 0.549 4.509 3.960 -0.000 0.000 0.248 104 G HA3 0.549 4.509 3.960 -0.000 0.000 0.248 104 G C 1.001 175.945 174.900 0.074 0.000 1.248 104 G CA 0.042 45.231 45.100 0.148 0.000 0.838 104 G HN 0.431 nan 8.290 nan 0.000 0.566 105 I N -0.156 120.489 120.570 0.124 0.000 3.565 105 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 105 I C 1.153 177.299 176.117 0.048 0.000 1.193 105 I CA 0.489 61.825 61.300 0.059 0.000 1.402 105 I CB 0.787 38.816 38.000 0.049 0.000 1.284 105 I HN 0.487 nan 8.210 nan 0.000 0.454 106 T N 1.443 116.065 114.554 0.112 0.000 2.909 106 T HA 0.651 5.001 4.350 -0.000 0.000 0.299 106 T C -1.224 173.619 174.700 0.237 0.000 1.073 106 T CA -0.398 61.767 62.100 0.109 0.000 0.999 106 T CB 1.641 70.542 68.868 0.055 0.000 1.098 106 T HN -0.040 nan 8.240 nan 0.000 0.477 107 I N 4.871 125.576 120.570 0.224 0.000 2.465 107 I HA 0.525 4.695 4.170 -0.000 0.000 0.291 107 I C -1.041 175.320 176.117 0.407 0.000 1.014 107 I CA -1.081 60.412 61.300 0.323 0.000 1.093 107 I CB 1.691 39.865 38.000 0.291 0.000 1.267 107 I HN 0.744 nan 8.210 nan 0.000 0.431 108 Y N 6.184 126.626 120.300 0.236 0.000 2.634 108 Y HA 0.904 5.454 4.550 -0.000 0.000 0.340 108 Y C -1.415 174.586 175.900 0.167 0.000 1.058 108 Y CA -1.514 56.707 58.100 0.201 0.000 1.081 108 Y CB 1.324 39.856 38.460 0.119 0.000 1.295 108 Y HN 0.417 nan 8.280 nan 0.000 0.487 109 L N -0.671 120.645 121.223 0.155 0.000 2.671 109 L HA 1.004 5.344 4.340 -0.000 0.000 0.259 109 L C -0.797 176.201 176.870 0.214 0.000 1.021 109 L CA -0.980 53.861 54.840 0.000 0.000 0.871 109 L CB 1.828 43.741 42.059 -0.243 0.000 1.472 109 L HN 1.068 nan 8.230 nan 0.000 0.410 110 G N -0.742 108.147 108.800 0.149 0.000 2.557 110 G HA2 0.565 4.525 3.960 -0.000 0.000 0.310 110 G HA3 0.565 4.525 3.960 -0.000 0.000 0.310 110 G C -1.211 173.708 174.900 0.033 0.000 1.328 110 G CA -0.382 44.787 45.100 0.115 0.000 0.945 110 G HN 0.785 nan 8.290 nan 0.000 0.494 111 T N 2.056 116.644 114.554 0.057 0.000 2.815 111 T HA 0.434 4.784 4.350 -0.000 0.000 0.289 111 T C -0.493 174.298 174.700 0.152 0.000 1.000 111 T CA -0.581 61.612 62.100 0.154 0.000 0.958 111 T CB 0.474 69.538 68.868 0.327 0.000 0.944 111 T HN 0.468 nan 8.240 nan 0.000 0.442 112 D N 3.220 123.683 120.400 0.105 0.000 2.339 112 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 112 D C -0.358 176.072 176.300 0.217 0.000 1.115 112 D CA -0.268 53.773 54.000 0.068 0.000 0.917 112 D CB 0.735 41.535 40.800 -0.001 0.000 1.192 112 D HN 0.375 nan 8.370 nan 0.000 0.428 113 D N 1.316 121.777 120.400 0.102 0.000 2.438 113 D HA 0.177 4.817 4.640 -0.000 0.000 0.257 113 D C 0.019 176.368 176.300 0.082 0.000 1.148 113 D CA -0.363 53.712 54.000 0.125 0.000 0.902 113 D CB 0.513 41.274 40.800 -0.066 0.000 1.062 113 D HN 0.331 nan 8.370 nan 0.000 0.518 114 L N 1.628 122.917 121.223 0.111 0.000 2.416 114 L HA 0.200 4.540 4.340 -0.000 0.000 0.216 114 L C 0.864 177.789 176.870 0.092 0.000 1.098 114 L CA 0.308 55.193 54.840 0.076 0.000 0.840 114 L CB 0.213 42.311 42.059 0.066 0.000 0.981 114 L HN 0.307 nan 8.230 nan 0.000 0.462 115 D N -2.002 118.475 120.400 0.128 0.000 2.788 115 D HA 0.002 4.642 4.640 -0.000 0.000 0.289 115 D C -0.088 176.334 176.300 0.203 0.000 1.340 115 D CA -0.653 53.429 54.000 0.138 0.000 0.831 115 D CB -0.110 40.761 40.800 0.119 0.000 1.103 115 D HN 0.120 nan 8.370 nan 0.000 0.476 116 H N 0.471 119.573 119.070 0.053 0.000 2.692 116 H HA -0.157 4.399 4.556 -0.000 0.000 0.316 116 H C 1.246 176.612 175.328 0.063 0.000 1.176 116 H CA 0.440 56.512 56.048 0.040 0.000 1.142 116 H CB -1.461 28.322 29.762 0.034 0.000 1.475 116 H HN 0.427 nan 8.280 nan 0.000 0.423 117 G N -0.565 108.295 108.800 0.100 0.000 2.623 117 G HA2 0.177 4.137 3.960 -0.000 0.000 0.214 117 G HA3 0.177 4.137 3.960 -0.000 0.000 0.214 117 G C 0.747 175.659 174.900 0.020 0.000 1.138 117 G CA 0.769 45.936 45.100 0.112 0.000 0.794 117 G HN 0.833 nan 8.290 nan 0.000 0.535 118 T N -4.207 110.294 114.554 -0.089 0.000 2.838 118 T HA 0.414 4.764 4.350 -0.000 0.000 0.292 118 T C 1.206 175.840 174.700 -0.110 0.000 1.113 118 T CA 0.500 62.527 62.100 -0.121 0.000 1.008 118 T CB 1.348 70.041 68.868 -0.291 0.000 1.259 118 T HN 0.039 nan 8.240 nan 0.000 0.520 119 T N -0.356 114.146 114.554 -0.086 0.000 3.160 119 T HA 0.140 4.490 4.350 -0.000 0.000 0.257 119 T C 1.653 176.348 174.700 -0.008 0.000 1.147 119 T CA 0.309 62.402 62.100 -0.011 0.000 1.064 119 T CB -0.627 68.236 68.868 -0.007 0.000 0.949 119 T HN 0.519 nan 8.240 nan 0.000 0.526 120 L N 1.739 122.913 121.223 -0.080 0.000 2.492 120 L HA 0.183 4.523 4.340 -0.000 0.000 0.223 120 L C 1.473 178.308 176.870 -0.058 0.000 1.132 120 L CA -0.033 54.749 54.840 -0.097 0.000 0.850 120 L CB -0.356 41.597 42.059 -0.177 0.000 0.966 120 L HN 0.383 nan 8.230 nan 0.000 0.454 121 S N -1.002 114.705 115.700 0.012 0.000 2.713 121 S HA 0.267 4.737 4.470 -0.000 0.000 0.283 121 S C 0.274 174.899 174.600 0.041 0.000 1.161 121 S CA -0.636 57.588 58.200 0.040 0.000 0.999 121 S CB 1.506 64.766 63.200 0.099 0.000 1.039 121 S HN 0.310 nan 8.310 nan 0.000 0.548 122 Q N -1.223 118.555 119.800 -0.036 0.000 2.468 122 Q HA -0.168 4.172 4.340 -0.000 0.000 0.289 122 Q C -0.267 175.699 176.000 -0.056 0.000 1.299 122 Q CA 1.125 56.859 55.803 -0.115 0.000 0.838 122 Q CB -2.463 26.037 28.738 -0.398 0.000 1.195 122 Q HN 0.892 nan 8.270 nan 0.000 0.456 123 T N -0.697 113.846 114.554 -0.017 0.000 2.957 123 T HA 0.193 4.543 4.350 -0.000 0.000 0.336 123 T C -1.886 172.813 174.700 -0.000 0.000 1.462 123 T CA -0.725 61.373 62.100 -0.004 0.000 1.073 123 T CB 1.848 70.719 68.868 0.005 0.000 1.319 123 T HN 0.182 nan 8.240 nan 0.000 0.485 124 D N 3.560 123.967 120.400 0.012 0.000 2.359 124 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 124 D C 1.310 177.592 176.300 -0.029 0.000 1.264 124 D CA -0.201 53.819 54.000 0.034 0.000 0.911 124 D CB 0.259 41.093 40.800 0.057 0.000 1.056 124 D HN 0.526 nan 8.370 nan 0.000 0.499 125 L N 3.522 124.671 121.223 -0.124 0.000 2.622 125 L HA -0.119 4.220 4.340 -0.000 0.000 0.233 125 L C 0.942 177.634 176.870 -0.297 0.000 1.156 125 L CA 0.357 55.056 54.840 -0.235 0.000 0.866 125 L CB -0.242 41.623 42.059 -0.324 0.000 0.980 125 L HN 0.499 nan 8.230 nan 0.000 0.448 126 Y N -0.697 119.556 120.300 -0.078 0.000 2.523 126 Y HA 0.053 4.603 4.550 -0.000 0.000 0.279 126 Y C 0.970 176.794 175.900 -0.127 0.000 1.139 126 Y CA 0.024 58.072 58.100 -0.087 0.000 1.296 126 Y CB 0.244 38.677 38.460 -0.045 0.000 1.045 126 Y HN 0.041 nan 8.280 nan 0.000 0.538 127 E N 0.639 120.809 120.200 -0.050 0.000 2.113 127 E HA 0.173 4.523 4.350 -0.000 0.000 0.273 127 E C -0.405 176.020 176.600 -0.293 0.000 0.924 127 E CA -0.311 55.923 56.400 -0.277 0.000 0.764 127 E CB 0.372 29.873 29.700 -0.331 0.000 1.104 127 E HN 0.327 nan 8.360 nan 0.000 0.406 128 H N 1.386 120.464 119.070 0.014 0.000 2.770 128 H HA -0.150 4.406 4.556 -0.000 0.000 0.309 128 H C 0.986 176.290 175.328 -0.040 0.000 1.206 128 H CA 0.865 56.919 56.048 0.010 0.000 1.147 128 H CB -2.362 27.409 29.762 0.014 0.000 1.422 128 H HN 0.423 nan 8.280 nan 0.000 0.420 129 T N -0.407 114.113 114.554 -0.056 0.000 2.565 129 T HA -0.234 4.116 4.350 -0.000 0.000 0.265 129 T C 1.858 176.376 174.700 -0.304 0.000 1.082 129 T CA 2.132 64.062 62.100 -0.282 0.000 1.173 129 T CB -0.324 68.210 68.868 -0.557 0.000 0.864 129 T HN 0.306 nan 8.240 nan 0.000 0.425 130 F N 1.249 121.233 119.950 0.056 0.000 2.407 130 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 130 F C 2.413 178.238 175.800 0.043 0.000 1.097 130 F CA 0.206 58.233 58.000 0.045 0.000 1.422 130 F CB -0.464 38.563 39.000 0.045 0.000 1.067 130 F HN 0.247 nan 8.300 nan 0.000 0.539 131 D N 0.592 121.103 120.400 0.185 0.000 2.183 131 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 131 D C 1.832 178.178 176.300 0.076 0.000 0.969 131 D CA 0.975 55.046 54.000 0.118 0.000 0.842 131 D CB 0.163 41.014 40.800 0.084 0.000 0.957 131 D HN 0.271 nan 8.370 nan 0.000 0.484 132 K N 0.137 120.572 120.400 0.059 0.000 2.057 132 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 132 K C 2.262 178.863 176.600 0.002 0.000 1.050 132 K CA 0.542 56.841 56.287 0.021 0.000 0.935 132 K CB 0.151 32.650 32.500 -0.002 0.000 0.715 132 K HN 0.005 nan 8.250 nan 0.000 0.439 133 V N 1.393 121.316 119.914 0.014 0.000 2.295 133 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 133 V C 2.298 178.422 176.094 0.051 0.000 1.049 133 V CA 2.124 64.439 62.300 0.025 0.000 1.024 133 V CB -0.614 31.272 31.823 0.105 0.000 0.648 133 V HN 0.365 nan 8.190 nan 0.000 0.447 134 A N -0.706 122.167 122.820 0.089 0.000 2.015 134 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 134 A C 2.234 179.852 177.584 0.057 0.000 1.163 134 A CA 1.900 53.985 52.037 0.080 0.000 0.646 134 A CB -0.367 18.685 19.000 0.087 0.000 0.806 134 A HN 0.524 nan 8.150 nan 0.000 0.448 135 S N -0.697 115.028 115.700 0.042 0.000 2.577 135 S HA 0.234 4.704 4.470 -0.000 0.000 0.219 135 S C 0.579 175.192 174.600 0.022 0.000 0.962 135 S CA -0.511 57.708 58.200 0.033 0.000 0.921 135 S CB -0.481 62.734 63.200 0.025 0.000 0.789 135 S HN 0.577 nan 8.310 nan 0.000 0.497 136 I N 2.676 123.246 120.570 -0.000 0.000 2.948 136 I HA -0.095 4.075 4.170 -0.000 0.000 0.303 136 I C -0.366 175.771 176.117 0.034 0.000 1.224 136 I CA 0.722 61.995 61.300 -0.046 0.000 1.442 136 I CB 0.366 38.255 38.000 -0.186 0.000 1.328 136 I HN 0.139 nan 8.210 nan 0.000 0.578 137 Q N 5.810 125.632 119.800 0.036 0.000 2.372 137 Q HA 0.323 4.663 4.340 -0.000 0.000 0.273 137 Q C -0.997 175.097 176.000 0.156 0.000 1.078 137 Q CA -0.856 55.011 55.803 0.107 0.000 0.806 137 Q CB 1.762 30.534 28.738 0.057 0.000 1.332 137 Q HN 0.562 nan 8.270 nan 0.000 0.435 138 N N 2.304 121.152 118.700 0.247 0.000 2.408 138 N HA 0.191 4.930 4.740 -0.000 0.000 0.257 138 N C 0.478 176.058 175.510 0.116 0.000 1.064 138 N CA 0.113 53.330 53.050 0.279 0.000 0.952 138 N CB 0.605 39.221 38.487 0.215 0.000 1.093 138 N HN 0.571 nan 8.380 nan 0.000 0.490 139 L N 2.851 124.112 121.223 0.063 0.000 2.253 139 L HA 0.204 4.544 4.340 -0.000 0.000 0.205 139 L C 0.785 177.660 176.870 0.008 0.000 1.078 139 L CA 0.585 55.415 54.840 -0.017 0.000 0.805 139 L CB 0.115 42.077 42.059 -0.163 0.000 0.963 139 L HN 0.363 nan 8.230 nan 0.000 0.459 140 R N 0.185 120.717 120.500 0.054 0.000 2.711 140 R HA 0.159 4.499 4.340 -0.000 0.000 0.350 140 R C -0.564 175.783 176.300 0.078 0.000 1.146 140 R CA -0.139 55.995 56.100 0.057 0.000 1.190 140 R CB 0.556 30.890 30.300 0.057 0.000 1.312 140 R HN 0.063 nan 8.270 nan 0.000 0.635 141 E N 1.313 121.557 120.200 0.073 0.000 2.297 141 E HA -0.276 4.074 4.350 -0.000 0.000 0.228 141 E C -0.711 175.936 176.600 0.077 0.000 1.213 141 E CA 0.358 56.788 56.400 0.050 0.000 0.712 141 E CB -0.942 28.765 29.700 0.011 0.000 1.202 141 E HN 0.514 nan 8.360 nan 0.000 0.376 142 H N 0.048 119.162 119.070 0.074 0.000 2.732 142 H HA 0.103 4.659 4.556 -0.000 0.000 0.351 142 H C -1.186 174.199 175.328 0.095 0.000 1.090 142 H CA -0.637 55.497 56.048 0.143 0.000 1.431 142 H CB 1.033 30.973 29.762 0.296 0.000 1.447 142 H HN -0.003 nan 8.280 nan 0.000 0.582 143 P HA -0.197 nan 4.420 nan 0.000 0.228 143 P C 0.921 178.372 177.300 0.251 0.000 1.151 143 P CA 1.042 64.131 63.100 -0.018 0.000 0.770 143 P CB -0.280 31.373 31.700 -0.078 0.000 0.786 144 Y N 0.894 121.511 120.300 0.529 0.000 2.256 144 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 144 Y C 2.184 178.296 175.900 0.353 0.000 1.155 144 Y CA 1.293 59.703 58.100 0.516 0.000 1.203 144 Y CB -1.371 37.338 38.460 0.415 0.000 0.980 144 Y HN -0.040 nan 8.280 nan 0.000 0.530 145 E N -0.208 119.575 120.200 -0.695 0.000 2.208 145 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 145 E C 1.799 178.308 176.600 -0.151 0.000 0.988 145 E CA 0.857 56.915 56.400 -0.570 0.000 0.828 145 E CB -0.333 29.022 29.700 -0.575 0.000 0.763 145 E HN 0.598 nan 8.360 nan 0.000 0.478 146 F N 0.296 120.103 119.950 -0.239 0.000 2.102 146 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 146 F C 1.481 177.142 175.800 -0.230 0.000 1.105 146 F CA 1.483 59.318 58.000 -0.273 0.000 1.239 146 F CB -0.485 38.253 39.000 -0.437 0.000 0.991 146 F HN 0.031 nan 8.300 nan 0.000 0.474 147 Y N 0.850 121.051 120.300 -0.164 0.000 2.242 147 Y HA -0.105 4.444 4.550 -0.000 0.000 0.291 147 Y C 2.546 178.441 175.900 -0.009 0.000 1.137 147 Y CA 1.563 59.514 58.100 -0.248 0.000 1.181 147 Y CB -0.969 37.420 38.460 -0.118 0.000 0.989 147 Y HN 0.190 nan 8.280 nan 0.000 0.527 148 E N 0.404 120.710 120.200 0.176 0.000 2.077 148 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 148 E C 1.878 178.520 176.600 0.069 0.000 0.989 148 E CA 1.168 57.669 56.400 0.167 0.000 0.800 148 E CB -0.119 29.668 29.700 0.146 0.000 0.746 148 E HN 0.452 nan 8.360 nan 0.000 0.452 149 K N 0.250 120.633 120.400 -0.029 0.000 2.360 149 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 149 K C 1.575 178.139 176.600 -0.060 0.000 1.046 149 K CA 0.549 56.805 56.287 -0.052 0.000 0.945 149 K CB 0.085 32.536 32.500 -0.081 0.000 0.750 149 K HN 0.173 nan 8.250 nan 0.000 0.464 150 L N -0.358 120.829 121.223 -0.061 0.000 2.653 150 L HA 0.154 4.494 4.340 -0.000 0.000 0.231 150 L C 0.922 177.860 176.870 0.114 0.000 1.153 150 L CA 0.093 54.938 54.840 0.007 0.000 0.933 150 L CB 0.320 42.351 42.059 -0.046 0.000 1.175 150 L HN 0.375 nan 8.230 nan 0.000 0.473 151 G N -1.242 107.612 108.800 0.090 0.000 2.175 151 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 151 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 151 G C -0.052 174.823 174.900 -0.040 0.000 0.982 151 G CA -0.452 44.650 45.100 0.005 0.000 0.641 151 G HN 0.215 nan 8.290 nan 0.000 0.527 152 Y N 0.622 120.961 120.300 0.065 0.000 2.301 152 Y HA 0.611 5.161 4.550 -0.000 0.000 0.328 152 Y C 0.789 176.760 175.900 0.119 0.000 1.242 152 Y CA -0.049 58.112 58.100 0.101 0.000 1.323 152 Y CB 1.081 39.627 38.460 0.145 0.000 1.266 152 Y HN 0.169 nan 8.280 nan 0.000 0.527 153 K N 2.850 123.388 120.400 0.230 0.000 2.371 153 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 153 K C -1.236 175.494 176.600 0.216 0.000 0.934 153 K CA -0.645 55.756 56.287 0.191 0.000 0.798 153 K CB 1.048 33.613 32.500 0.108 0.000 1.204 153 K HN 0.686 nan 8.250 nan 0.000 0.427 154 I N 4.916 125.613 120.570 0.212 0.000 2.517 154 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 154 I C 1.088 177.321 176.117 0.194 0.000 1.106 154 I CA -0.131 61.291 61.300 0.204 0.000 1.402 154 I CB 0.878 38.964 38.000 0.144 0.000 1.399 154 I HN 0.499 nan 8.210 nan 0.000 0.535 155 V N 2.716 122.764 119.914 0.224 0.000 3.380 155 V HA 0.668 4.788 4.120 -0.000 0.000 0.307 155 V C 0.528 176.798 176.094 0.293 0.000 1.434 155 V CA 0.226 62.643 62.300 0.195 0.000 1.075 155 V CB -0.193 31.696 31.823 0.110 0.000 0.954 155 V HN 0.881 nan 8.190 nan 0.000 0.444 156 G N -0.199 108.830 108.800 0.381 0.000 2.328 156 G HA2 0.574 4.534 3.960 -0.000 0.000 0.295 156 G HA3 0.574 4.534 3.960 -0.000 0.000 0.295 156 G C -1.464 173.671 174.900 0.392 0.000 1.413 156 G CA 0.135 45.531 45.100 0.493 0.000 0.817 156 G HN 1.259 nan 8.290 nan 0.000 0.546 157 V N -2.440 117.617 119.914 0.238 0.000 3.147 157 V HA 0.884 5.004 4.120 -0.000 0.000 0.306 157 V C -1.429 174.471 176.094 -0.324 0.000 1.209 157 V CA -1.216 60.987 62.300 -0.162 0.000 1.023 157 V CB 1.931 33.630 31.823 -0.207 0.000 1.059 157 V HN 1.291 nan 8.190 nan 0.000 0.435 158 L N 3.934 124.794 121.223 -0.605 0.000 2.337 158 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 158 L C -2.677 173.974 176.870 -0.365 0.000 1.018 158 L CA -2.114 52.426 54.840 -0.500 0.000 0.876 158 L CB 1.055 42.683 42.059 -0.719 0.000 1.236 158 L HN 0.553 nan 8.230 nan 0.000 0.436 159 P HA 0.159 nan 4.420 nan 0.000 0.264 159 P C -0.218 176.940 177.300 -0.237 0.000 1.193 159 P CA 0.358 63.224 63.100 -0.389 0.000 0.763 159 P CB 0.323 31.520 31.700 -0.837 0.000 0.810 160 N N 1.077 119.666 118.700 -0.186 0.000 2.693 160 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 160 N C 1.057 176.428 175.510 -0.231 0.000 1.119 160 N CA 1.078 54.008 53.050 -0.200 0.000 0.717 160 N CB -1.555 36.754 38.487 -0.297 0.000 1.071 160 N HN 0.523 nan 8.380 nan 0.000 0.555 161 A N 0.943 123.640 122.820 -0.204 0.000 1.892 161 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 161 A C 1.703 179.188 177.584 -0.164 0.000 1.188 161 A CA 1.582 53.506 52.037 -0.188 0.000 0.631 161 A CB -0.149 18.721 19.000 -0.217 0.000 0.822 161 A HN 0.481 nan 8.150 nan 0.000 0.447 162 N N -0.291 118.321 118.700 -0.146 0.000 2.251 162 N HA 0.356 5.096 4.740 -0.000 0.000 0.217 162 N C 0.443 175.887 175.510 -0.110 0.000 1.124 162 N CA 0.894 53.876 53.050 -0.113 0.000 0.843 162 N CB 0.797 39.236 38.487 -0.080 0.000 1.024 162 N HN 0.653 nan 8.380 nan 0.000 0.501 163 G N 0.398 109.095 108.800 -0.172 0.000 2.357 163 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.643 163 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.643 163 G C -1.598 173.198 174.900 -0.174 0.000 1.358 163 G CA -1.237 43.748 45.100 -0.192 0.000 0.986 163 G HN 0.183 nan 8.290 nan 0.000 0.620 164 W N 1.208 122.495 121.300 -0.021 0.000 2.385 164 W HA 0.359 5.019 4.660 -0.000 0.000 0.336 164 W C 0.783 177.279 176.519 -0.038 0.000 1.351 164 W CA 1.475 58.806 57.345 -0.023 0.000 1.295 164 W CB 0.205 29.654 29.460 -0.018 0.000 1.239 164 W HN 0.748 nan 8.180 nan 0.000 0.565 165 D N 1.629 122.150 120.400 0.203 0.000 2.811 165 D HA -0.238 4.402 4.640 -0.000 0.000 0.231 165 D C -0.457 175.853 176.300 0.016 0.000 1.157 165 D CA 1.101 55.149 54.000 0.079 0.000 0.716 165 D CB -1.273 39.571 40.800 0.073 0.000 1.077 165 D HN 0.570 nan 8.370 nan 0.000 0.428 166 K N 0.344 120.735 120.400 -0.014 0.000 2.679 166 K HA 0.235 4.555 4.320 -0.000 0.000 0.188 166 K C -2.451 174.097 176.600 -0.087 0.000 1.055 166 K CA -1.268 55.000 56.287 -0.031 0.000 1.006 166 K CB 2.352 34.842 32.500 -0.017 0.000 1.317 166 K HN 0.069 nan 8.250 nan 0.000 0.584 167 P HA 0.089 nan 4.420 nan 0.000 0.276 167 P C -0.819 176.357 177.300 -0.207 0.000 1.261 167 P CA -0.264 62.721 63.100 -0.191 0.000 0.800 167 P CB 0.945 32.519 31.700 -0.211 0.000 1.066 168 D N 0.045 120.252 120.400 -0.321 0.000 2.185 168 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 168 D C -0.631 175.404 176.300 -0.443 0.000 1.027 168 D CA -0.614 53.171 54.000 -0.357 0.000 0.861 168 D CB 0.504 41.016 40.800 -0.479 0.000 1.202 168 D HN 0.180 nan 8.370 nan 0.000 0.453 169 I N 2.926 123.328 120.570 -0.280 0.000 2.362 169 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 169 I C -0.325 175.754 176.117 -0.063 0.000 0.994 169 I CA -0.931 60.263 61.300 -0.177 0.000 1.158 169 I CB 1.188 39.140 38.000 -0.080 0.000 1.315 169 I HN 0.181 nan 8.210 nan 0.000 0.451 170 W N 7.506 128.844 121.300 0.064 0.000 2.338 170 W HA 0.520 5.180 4.660 -0.000 0.000 0.307 170 W C -0.281 176.313 176.519 0.125 0.000 1.167 170 W CA -0.686 56.723 57.345 0.107 0.000 1.208 170 W CB 1.182 30.706 29.460 0.107 0.000 1.228 170 W HN 0.285 nan 8.180 nan 0.000 0.499 171 M N 2.771 122.600 119.600 0.383 0.000 2.591 171 M HA 0.756 5.236 4.480 -0.000 0.000 0.306 171 M C -0.283 176.233 176.300 0.361 0.000 1.190 171 M CA -0.699 54.790 55.300 0.315 0.000 0.889 171 M CB 2.373 35.123 32.600 0.250 0.000 1.728 171 M HN 0.340 nan 8.290 nan 0.000 0.458 172 A N 2.037 125.058 122.820 0.335 0.000 2.606 172 A HA 0.876 5.195 4.320 -0.000 0.000 0.293 172 A C -1.704 175.926 177.584 0.076 0.000 1.082 172 A CA -0.733 51.475 52.037 0.284 0.000 0.685 172 A CB 2.282 21.381 19.000 0.164 0.000 1.284 172 A HN 0.791 nan 8.150 nan 0.000 0.408 173 K N 0.577 120.912 120.400 -0.110 0.000 2.525 173 K HA 0.562 4.882 4.320 -0.000 0.000 0.254 173 K C -1.441 175.042 176.600 -0.194 0.000 0.934 173 K CA -0.246 55.821 56.287 -0.367 0.000 0.802 173 K CB 2.102 33.930 32.500 -1.120 0.000 1.295 173 K HN 0.632 nan 8.250 nan 0.000 0.433 174 T N 4.676 119.143 114.554 -0.144 0.000 2.744 174 T HA 0.247 4.597 4.350 -0.000 0.000 0.291 174 T C 1.146 175.782 174.700 -0.106 0.000 0.957 174 T CA -0.555 61.493 62.100 -0.086 0.000 1.002 174 T CB 0.231 69.061 68.868 -0.064 0.000 0.919 174 T HN 0.615 nan 8.240 nan 0.000 0.468 175 I N 2.106 122.626 120.570 -0.083 0.000 3.793 175 I HA 0.397 4.567 4.170 -0.000 0.000 0.315 175 I C 0.255 176.333 176.117 -0.065 0.000 1.275 175 I CA -0.114 61.135 61.300 -0.085 0.000 1.214 175 I CB -0.227 37.727 38.000 -0.077 0.000 1.018 175 I HN 0.432 nan 8.210 nan 0.000 0.439 176 I N -1.940 118.599 120.570 -0.052 0.000 3.042 176 I HA 0.718 4.888 4.170 -0.000 0.000 0.310 176 I C -2.700 173.395 176.117 -0.038 0.000 1.117 176 I CA -2.436 58.839 61.300 -0.042 0.000 1.003 176 I CB 0.808 38.788 38.000 -0.033 0.000 1.228 176 I HN -0.254 nan 8.210 nan 0.000 0.443 177 P HA 0.188 nan 4.420 nan 0.000 0.268 177 P C -0.876 176.409 177.300 -0.025 0.000 1.204 177 P CA -0.260 62.823 63.100 -0.028 0.000 0.768 177 P CB 0.465 32.151 31.700 -0.024 0.000 0.842 178 R N 4.019 124.503 120.500 -0.025 0.000 2.442 178 R HA 0.186 4.526 4.340 -0.000 0.000 0.291 178 R C -1.970 174.319 176.300 -0.019 0.000 1.069 178 R CA -1.448 54.638 56.100 -0.023 0.000 1.022 178 R CB -0.311 29.973 30.300 -0.025 0.000 0.976 178 R HN 0.357 nan 8.270 nan 0.000 0.443 179 P HA -0.142 nan 4.420 nan 0.000 0.259 179 P C -0.704 176.587 177.300 -0.014 0.000 1.163 179 P CA 0.949 64.041 63.100 -0.014 0.000 0.760 179 P CB 0.306 31.998 31.700 -0.012 0.000 0.762 180 D N 0.000 120.392 120.400 -0.013 0.000 6.856 180 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 180 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 180 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 180 D HN 0.000 nan 8.370 nan 0.000 0.683