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 2bj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE QIRWTLLNQI TGESDVIPLS NNTPLNVSLN FKLMNIVEAD TEKDQVEVVL DATA SEQUENCE WTQASWKVPY YSSLLSSSSL DQVSLPVSKM WTPDLSFYNA IAAPELLSAD DATA SEQUENCE RVVVSKDGSV IYVPSQRVRF TcDLINVDTE PGATcRIKVG SWTHDNKQFA DATA SEQUENCE LITGEEGVVN IAEYFDSPKF DLLSATQSLN RKKYSCCENM YDDIEITFAF DATA SEQUENCE RKK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.904 176.000 -0.161 0.000 1.003 1 Q CA 0.000 55.845 55.803 0.069 0.000 1.022 1 Q CB 0.000 28.801 28.738 0.105 0.000 1.108 2 I N -2.291 118.007 120.570 -0.453 0.000 3.354 2 I HA 0.558 4.728 4.170 0.000 0.000 0.316 2 I C -0.354 175.431 176.117 -0.554 0.000 1.182 2 I CA -1.502 59.478 61.300 -0.532 0.000 0.942 2 I CB 2.175 39.747 38.000 -0.714 0.000 1.299 2 I HN -0.157 nan 8.210 nan 0.000 0.473 3 R N 1.086 121.376 120.500 -0.349 0.000 2.609 3 R HA 0.168 4.508 4.340 0.000 0.000 0.271 3 R C -0.263 175.942 176.300 -0.159 0.000 1.403 3 R CA 0.150 56.143 56.100 -0.177 0.000 1.138 3 R CB -0.111 30.138 30.300 -0.084 0.000 1.142 3 R HN 0.734 nan 8.270 nan 0.000 0.559 4 W N 0.964 122.260 121.300 -0.006 0.000 2.342 4 W HA -0.206 4.454 4.660 0.000 0.000 0.297 4 W C 2.338 178.856 176.519 -0.001 0.000 1.213 4 W CA 1.575 58.915 57.345 -0.008 0.000 1.251 4 W CB -0.130 29.325 29.460 -0.007 0.000 1.136 4 W HN 0.485 nan 8.180 nan 0.000 0.526 5 T N -1.085 113.601 114.554 0.220 0.000 2.915 5 T HA -0.196 4.154 4.350 0.000 0.000 0.269 5 T C 1.708 176.468 174.700 0.100 0.000 1.071 5 T CA 1.165 63.348 62.100 0.138 0.000 1.132 5 T CB -0.628 68.302 68.868 0.103 0.000 0.878 5 T HN 0.044 nan 8.240 nan 0.000 0.479 6 L N 0.342 121.610 121.223 0.075 0.000 2.093 6 L HA 0.251 4.591 4.340 0.000 0.000 0.208 6 L C 2.182 179.092 176.870 0.067 0.000 1.085 6 L CA 1.178 56.063 54.840 0.075 0.000 0.755 6 L CB -1.076 41.014 42.059 0.051 0.000 0.904 6 L HN 0.192 nan 8.230 nan 0.000 0.435 7 L N 0.197 121.439 121.223 0.031 0.000 2.127 7 L HA -0.216 4.125 4.340 0.000 0.000 0.211 7 L C 2.162 179.074 176.870 0.071 0.000 1.089 7 L CA 1.534 56.385 54.840 0.018 0.000 0.757 7 L CB -1.063 41.024 42.059 0.048 0.000 0.899 7 L HN 0.403 nan 8.230 nan 0.000 0.434 8 N N -0.844 117.917 118.700 0.101 0.000 2.188 8 N HA -0.220 4.520 4.740 0.000 0.000 0.184 8 N C 1.724 177.288 175.510 0.089 0.000 1.018 8 N CA 1.197 54.302 53.050 0.091 0.000 0.858 8 N CB -0.277 38.263 38.487 0.087 0.000 0.989 8 N HN 0.570 nan 8.380 nan 0.000 0.426 9 Q N 0.674 120.535 119.800 0.101 0.000 2.046 9 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 9 Q C 2.022 178.130 176.000 0.181 0.000 0.975 9 Q CA 0.979 56.853 55.803 0.119 0.000 0.836 9 Q CB -0.071 28.736 28.738 0.115 0.000 0.896 9 Q HN 0.321 nan 8.270 nan 0.000 0.428 10 I N 0.505 121.193 120.570 0.196 0.000 2.127 10 I HA -0.298 3.872 4.170 0.000 0.000 0.241 10 I C 2.276 178.468 176.117 0.126 0.000 1.075 10 I CA 1.695 63.091 61.300 0.160 0.000 1.334 10 I CB -0.439 37.479 38.000 -0.137 0.000 1.040 10 I HN 0.278 nan 8.210 nan 0.000 0.405 11 T N 0.324 114.927 114.554 0.081 0.000 2.821 11 T HA -0.099 4.251 4.350 0.000 0.000 0.267 11 T C 1.911 176.674 174.700 0.104 0.000 1.046 11 T CA 1.347 63.498 62.100 0.086 0.000 1.139 11 T CB -0.723 68.185 68.868 0.067 0.000 0.871 11 T HN 0.586 nan 8.240 nan 0.000 0.454 12 G N 1.261 110.121 108.800 0.100 0.000 2.450 12 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 12 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 12 G C 1.291 176.256 174.900 0.107 0.000 1.130 12 G CA 0.505 45.659 45.100 0.091 0.000 0.760 12 G HN 0.518 nan 8.290 nan 0.000 0.557 13 E N 0.487 120.774 120.200 0.145 0.000 2.479 13 E HA 0.030 4.380 4.350 0.000 0.000 0.193 13 E C 2.340 179.063 176.600 0.204 0.000 1.049 13 E CA 0.361 56.858 56.400 0.163 0.000 0.870 13 E CB 0.278 30.101 29.700 0.204 0.000 0.944 13 E HN 0.550 nan 8.360 nan 0.000 0.492 14 S N 0.689 116.514 115.700 0.208 0.000 2.507 14 S HA -0.125 4.345 4.470 0.000 0.000 0.235 14 S C 1.232 176.016 174.600 0.307 0.000 0.988 14 S CA 0.649 59.011 58.200 0.271 0.000 0.944 14 S CB 0.001 63.319 63.200 0.196 0.000 0.762 14 S HN 0.112 nan 8.310 nan 0.000 0.526 15 D N 1.072 121.609 120.400 0.230 0.000 2.310 15 D HA 0.100 4.741 4.640 0.000 0.000 0.212 15 D C 0.252 176.738 176.300 0.310 0.000 0.965 15 D CA 0.543 54.683 54.000 0.234 0.000 0.879 15 D CB 0.105 40.995 40.800 0.149 0.000 0.921 15 D HN 0.318 nan 8.370 nan 0.000 0.510 16 V N 1.313 121.377 119.914 0.251 0.000 2.656 16 V HA 0.238 4.358 4.120 0.000 0.000 0.307 16 V C 0.249 176.190 176.094 -0.255 0.000 1.051 16 V CA -1.118 61.247 62.300 0.108 0.000 0.893 16 V CB 2.926 34.783 31.823 0.056 0.000 0.999 16 V HN -0.047 nan 8.190 nan 0.000 0.426 17 I N 6.953 127.201 120.570 -0.536 0.000 2.752 17 I HA 0.136 4.306 4.170 0.000 0.000 0.289 17 I C -1.799 173.880 176.117 -0.729 0.000 1.197 17 I CA -0.976 59.501 61.300 -1.371 0.000 1.432 17 I CB 1.389 38.817 38.000 -0.953 0.000 1.359 17 I HN 0.487 nan 8.210 nan 0.000 0.571 18 P HA 0.260 nan 4.420 nan 0.000 0.274 18 P C -1.095 176.064 177.300 -0.235 0.000 1.470 18 P CA 0.026 62.969 63.100 -0.262 0.000 1.001 18 P CB 0.247 31.875 31.700 -0.119 0.000 1.332 19 L N 2.097 123.221 121.223 -0.165 0.000 2.334 19 L HA 0.670 5.010 4.340 0.000 0.000 0.270 19 L C 0.770 177.603 176.870 -0.061 0.000 1.018 19 L CA -0.637 54.130 54.840 -0.121 0.000 0.811 19 L CB 1.705 43.696 42.059 -0.113 0.000 1.271 19 L HN 0.311 nan 8.230 nan 0.000 0.443 20 S N 0.255 115.924 115.700 -0.051 0.000 2.549 20 S HA 0.636 5.106 4.470 0.000 0.000 0.280 20 S C -0.559 174.020 174.600 -0.034 0.000 1.109 20 S CA -0.734 57.446 58.200 -0.032 0.000 0.905 20 S CB 2.042 65.232 63.200 -0.017 0.000 1.081 20 S HN 0.837 nan 8.310 nan 0.000 0.477 21 N N 1.384 120.067 118.700 -0.028 0.000 3.057 21 N HA -0.229 4.511 4.740 0.000 0.000 0.194 21 N C 0.363 175.857 175.510 -0.027 0.000 0.872 21 N CA 1.272 54.307 53.050 -0.025 0.000 0.916 21 N CB -1.034 37.439 38.487 -0.023 0.000 0.864 21 N HN 0.699 nan 8.380 nan 0.000 0.641 22 N N -0.573 118.113 118.700 -0.024 0.000 2.148 22 N HA -0.023 4.717 4.740 0.000 0.000 0.186 22 N C -0.338 175.155 175.510 -0.029 0.000 1.031 22 N CA 1.654 54.690 53.050 -0.024 0.000 0.848 22 N CB -1.117 37.359 38.487 -0.018 0.000 1.005 22 N HN 0.857 nan 8.380 nan 0.000 0.427 23 T N 1.454 115.991 114.554 -0.028 0.000 2.326 23 T HA -0.102 4.248 4.350 0.000 0.000 0.179 23 T C -2.589 172.085 174.700 -0.043 0.000 1.021 23 T CA -0.748 61.333 62.100 -0.032 0.000 1.223 23 T CB -0.605 68.243 68.868 -0.033 0.000 0.968 23 T HN 0.088 nan 8.240 nan 0.000 0.417 24 P HA 0.292 nan 4.420 nan 0.000 0.272 24 P C 0.073 177.324 177.300 -0.082 0.000 1.223 24 P CA -0.937 62.134 63.100 -0.048 0.000 0.784 24 P CB 0.385 32.071 31.700 -0.024 0.000 0.923 25 L N 3.139 124.281 121.223 -0.135 0.000 2.410 25 L HA 0.145 4.485 4.340 0.000 0.000 0.273 25 L C 0.020 176.772 176.870 -0.196 0.000 1.144 25 L CA 0.381 55.110 54.840 -0.185 0.000 0.863 25 L CB -0.664 41.206 42.059 -0.314 0.000 1.140 25 L HN 0.281 nan 8.230 nan 0.000 0.463 26 N N 3.907 122.536 118.700 -0.118 0.000 2.430 26 N HA 0.333 5.073 4.740 0.000 0.000 0.265 26 N C -1.281 174.172 175.510 -0.096 0.000 1.100 26 N CA -0.511 52.481 53.050 -0.096 0.000 0.961 26 N CB 1.134 39.598 38.487 -0.038 0.000 1.075 26 N HN 0.369 nan 8.380 nan 0.000 0.478 27 V N 2.161 121.971 119.914 -0.173 0.000 2.409 27 V HA 0.255 4.375 4.120 0.000 0.000 0.291 27 V C -0.205 175.882 176.094 -0.013 0.000 1.020 27 V CA -0.701 61.530 62.300 -0.114 0.000 0.848 27 V CB 1.511 33.076 31.823 -0.430 0.000 0.990 27 V HN 0.592 nan 8.190 nan 0.000 0.430 28 S N 6.394 122.124 115.700 0.049 0.000 2.480 28 S HA 0.728 5.198 4.470 0.000 0.000 0.286 28 S C -0.439 174.174 174.600 0.020 0.000 1.180 28 S CA -0.514 57.707 58.200 0.036 0.000 1.075 28 S CB 0.896 64.114 63.200 0.029 0.000 0.996 28 S HN 0.507 nan 8.310 nan 0.000 0.487 29 L N 3.387 124.599 121.223 -0.018 0.000 2.362 29 L HA 0.547 4.887 4.340 0.000 0.000 0.275 29 L C -0.283 176.448 176.870 -0.230 0.000 0.998 29 L CA -0.609 54.127 54.840 -0.174 0.000 0.820 29 L CB 1.786 43.741 42.059 -0.175 0.000 1.270 29 L HN 0.609 nan 8.230 nan 0.000 0.415 30 N N 1.340 119.816 118.700 -0.372 0.000 2.380 30 N HA 0.759 5.499 4.740 0.000 0.000 0.290 30 N C -1.643 173.571 175.510 -0.494 0.000 1.236 30 N CA -0.497 52.404 53.050 -0.248 0.000 0.780 30 N CB 2.328 40.780 38.487 -0.057 0.000 1.438 30 N HN 0.234 nan 8.380 nan 0.000 0.491 31 F N 0.171 120.183 119.950 0.104 0.000 2.599 31 F HA 0.511 5.038 4.527 0.000 0.000 0.311 31 F C -0.402 175.447 175.800 0.081 0.000 1.076 31 F CA -0.854 57.218 58.000 0.119 0.000 0.937 31 F CB 1.779 40.844 39.000 0.108 0.000 1.282 31 F HN -0.068 nan 8.300 nan 0.000 0.460 32 K N 2.790 123.358 120.400 0.280 0.000 2.535 32 K HA 0.399 4.719 4.320 0.000 0.000 0.253 32 K C -1.483 175.112 176.600 -0.007 0.000 0.953 32 K CA -0.764 55.563 56.287 0.067 0.000 0.863 32 K CB 2.443 34.917 32.500 -0.043 0.000 1.111 32 K HN 0.521 nan 8.250 nan 0.000 0.431 33 L N 4.757 125.964 121.223 -0.026 0.000 2.325 33 L HA 0.153 4.493 4.340 0.000 0.000 0.284 33 L C 0.937 177.803 176.870 -0.006 0.000 1.089 33 L CA 0.330 55.136 54.840 -0.058 0.000 0.836 33 L CB 0.397 42.353 42.059 -0.172 0.000 1.184 33 L HN 0.557 nan 8.230 nan 0.000 0.444 34 M N 2.659 122.174 119.600 -0.142 0.000 2.447 34 M HA 0.223 4.704 4.480 0.000 0.000 0.266 34 M C 0.390 176.449 176.300 -0.402 0.000 1.120 34 M CA 0.567 55.707 55.300 -0.267 0.000 1.166 34 M CB -0.825 31.561 32.600 -0.357 0.000 1.349 34 M HN 0.689 nan 8.290 nan 0.000 0.463 35 N N -0.519 117.987 118.700 -0.325 0.000 2.935 35 N HA 0.388 5.128 4.740 0.000 0.000 0.248 35 N C -2.018 173.396 175.510 -0.159 0.000 1.276 35 N CA -0.373 52.411 53.050 -0.443 0.000 0.906 35 N CB 1.864 40.179 38.487 -0.286 0.000 1.564 35 N HN -0.017 nan 8.380 nan 0.000 0.500 36 I N 2.577 123.101 120.570 -0.077 0.000 2.359 36 I HA 0.194 4.364 4.170 0.000 0.000 0.284 36 I C 1.451 177.548 176.117 -0.033 0.000 1.018 36 I CA -0.579 60.627 61.300 -0.157 0.000 1.173 36 I CB 1.517 39.256 38.000 -0.435 0.000 1.326 36 I HN 0.467 nan 8.210 nan 0.000 0.462 37 V N 1.416 121.298 119.914 -0.053 0.000 3.471 37 V HA 0.298 4.418 4.120 0.000 0.000 0.258 37 V C 0.526 176.665 176.094 0.075 0.000 1.192 37 V CA 0.454 62.777 62.300 0.039 0.000 1.116 37 V CB -0.141 31.678 31.823 -0.007 0.000 0.792 37 V HN 0.760 nan 8.190 nan 0.000 0.459 38 E N 0.145 120.340 120.200 -0.008 0.000 2.331 38 E HA 0.739 5.089 4.350 0.000 0.000 0.275 38 E C -1.254 175.300 176.600 -0.077 0.000 0.895 38 E CA -0.315 56.101 56.400 0.026 0.000 0.753 38 E CB 2.257 31.944 29.700 -0.022 0.000 1.216 38 E HN 0.391 nan 8.360 nan 0.000 0.434 39 A N 3.983 126.841 122.820 0.064 0.000 2.605 39 A HA 0.280 4.600 4.320 0.000 0.000 0.293 39 A C -1.360 176.292 177.584 0.113 0.000 1.216 39 A CA -0.713 51.351 52.037 0.044 0.000 0.742 39 A CB 0.919 19.977 19.000 0.097 0.000 1.170 39 A HN 0.528 nan 8.150 nan 0.000 0.443 40 D N 3.152 123.576 120.400 0.040 0.000 2.396 40 D HA 0.225 4.865 4.640 0.000 0.000 0.225 40 D C 1.453 177.772 176.300 0.032 0.000 1.121 40 D CA 0.527 54.551 54.000 0.039 0.000 0.853 40 D CB 1.218 42.023 40.800 0.008 0.000 1.043 40 D HN 0.486 nan 8.370 nan 0.000 0.500 41 T N 0.948 115.529 114.554 0.046 0.000 3.023 41 T HA -0.073 4.277 4.350 0.000 0.000 0.266 41 T C 1.215 175.925 174.700 0.017 0.000 1.093 41 T CA 0.478 62.597 62.100 0.031 0.000 1.129 41 T CB 0.172 69.061 68.868 0.034 0.000 0.899 41 T HN 0.207 nan 8.240 nan 0.000 0.491 42 E N 1.889 122.099 120.200 0.017 0.000 2.208 42 E HA 0.041 4.392 4.350 0.000 0.000 0.193 42 E C 1.845 178.449 176.600 0.006 0.000 0.988 42 E CA 0.914 57.320 56.400 0.010 0.000 0.828 42 E CB -0.070 29.637 29.700 0.011 0.000 0.763 42 E HN 0.623 nan 8.360 nan 0.000 0.478 43 K N 0.145 120.547 120.400 0.003 0.000 2.360 43 K HA 0.025 4.345 4.320 0.000 0.000 0.196 43 K C -0.439 176.158 176.600 -0.006 0.000 1.049 43 K CA -0.017 56.269 56.287 -0.003 0.000 1.049 43 K CB 0.725 33.220 32.500 -0.008 0.000 0.881 43 K HN -0.163 nan 8.250 nan 0.000 0.542 44 D N 2.439 122.837 120.400 -0.005 0.000 2.705 44 D HA -0.162 4.478 4.640 0.000 0.000 0.240 44 D C -0.843 175.437 176.300 -0.032 0.000 1.137 44 D CA 1.204 55.200 54.000 -0.007 0.000 0.677 44 D CB -0.907 39.894 40.800 0.003 0.000 1.049 44 D HN 0.345 nan 8.370 nan 0.000 0.427 45 Q N -0.989 118.772 119.800 -0.064 0.000 2.372 45 Q HA 0.738 5.078 4.340 0.000 0.000 0.273 45 Q C -0.612 175.254 176.000 -0.224 0.000 1.078 45 Q CA -0.914 54.802 55.803 -0.145 0.000 0.806 45 Q CB 3.052 31.724 28.738 -0.110 0.000 1.332 45 Q HN -0.002 nan 8.270 nan 0.000 0.435 46 V N 1.568 121.198 119.914 -0.475 0.000 2.709 46 V HA 0.410 4.530 4.120 0.000 0.000 0.308 46 V C -0.846 174.840 176.094 -0.680 0.000 1.062 46 V CA -0.701 61.250 62.300 -0.583 0.000 0.901 46 V CB 2.166 33.555 31.823 -0.724 0.000 1.003 46 V HN 0.720 nan 8.190 nan 0.000 0.425 47 E N 2.527 122.491 120.200 -0.393 0.000 2.210 47 E HA 0.662 5.012 4.350 0.000 0.000 0.266 47 E C -1.213 175.275 176.600 -0.187 0.000 0.883 47 E CA -0.557 55.694 56.400 -0.249 0.000 0.761 47 E CB 2.716 32.329 29.700 -0.145 0.000 1.156 47 E HN 0.597 nan 8.360 nan 0.000 0.412 48 V N -0.444 119.409 119.914 -0.101 0.000 2.960 48 V HA 0.618 4.738 4.120 0.000 0.000 0.315 48 V C -0.345 175.713 176.094 -0.060 0.000 1.087 48 V CA -0.872 61.373 62.300 -0.091 0.000 0.982 48 V CB 1.813 33.595 31.823 -0.069 0.000 1.039 48 V HN 0.344 nan 8.190 nan 0.000 0.437 49 V N 3.851 123.729 119.914 -0.060 0.000 2.407 49 V HA 0.608 4.728 4.120 0.000 0.000 0.278 49 V C -0.318 175.780 176.094 0.006 0.000 1.037 49 V CA -0.247 62.050 62.300 -0.006 0.000 0.900 49 V CB 1.102 32.924 31.823 -0.002 0.000 0.983 49 V HN 0.839 nan 8.190 nan 0.000 0.459 50 L N 5.650 126.941 121.223 0.113 0.000 2.438 50 L HA 0.656 4.996 4.340 0.000 0.000 0.270 50 L C -1.460 175.666 176.870 0.426 0.000 0.972 50 L CA -0.183 54.767 54.840 0.185 0.000 0.831 50 L CB 1.737 43.894 42.059 0.163 0.000 1.273 50 L HN 0.569 nan 8.230 nan 0.000 0.405 51 W N 3.525 124.915 121.300 0.149 0.000 2.351 51 W HA 0.567 5.227 4.660 0.000 0.000 0.311 51 W C -0.006 176.619 176.519 0.176 0.000 1.168 51 W CA -0.888 56.530 57.345 0.122 0.000 1.200 51 W CB 1.193 30.706 29.460 0.088 0.000 1.221 51 W HN 0.396 nan 8.180 nan 0.000 0.519 52 T N 4.202 118.939 114.554 0.306 0.000 2.758 52 T HA 0.316 4.666 4.350 0.000 0.000 0.285 52 T C -0.213 174.438 174.700 -0.081 0.000 0.981 52 T CA -0.576 61.568 62.100 0.074 0.000 0.965 52 T CB 0.588 69.537 68.868 0.134 0.000 0.927 52 T HN 0.185 nan 8.240 nan 0.000 0.448 53 Q N 2.207 121.903 119.800 -0.173 0.000 2.431 53 Q HA 0.618 4.958 4.340 0.000 0.000 0.249 53 Q C -0.622 175.327 176.000 -0.085 0.000 1.025 53 Q CA -0.675 55.077 55.803 -0.084 0.000 0.835 53 Q CB 1.458 30.187 28.738 -0.016 0.000 1.207 53 Q HN 0.696 nan 8.270 nan 0.000 0.490 54 A N 2.149 124.982 122.820 0.021 0.000 2.304 54 A HA 0.735 5.055 4.320 0.000 0.000 0.323 54 A C -0.316 177.435 177.584 0.279 0.000 1.195 54 A CA -0.542 51.590 52.037 0.159 0.000 0.826 54 A CB 0.944 20.106 19.000 0.269 0.000 1.184 54 A HN 0.650 nan 8.150 nan 0.000 0.496 55 S N 0.895 116.748 115.700 0.256 0.000 2.548 55 S HA 0.881 5.351 4.470 0.000 0.000 0.286 55 S C -0.803 174.007 174.600 0.349 0.000 1.098 55 S CA -0.674 57.641 58.200 0.192 0.000 0.930 55 S CB 1.014 64.212 63.200 -0.003 0.000 1.070 55 S HN 1.606 nan 8.310 nan 0.000 0.480 56 W N 0.347 121.638 121.300 -0.016 0.000 3.025 56 W HA 0.796 5.456 4.660 0.000 0.000 0.343 56 W C -1.781 174.696 176.519 -0.071 0.000 1.246 56 W CA -0.942 56.371 57.345 -0.053 0.000 1.178 56 W CB 1.117 30.554 29.460 -0.039 0.000 1.463 56 W HN 0.817 nan 8.180 nan 0.000 0.578 57 K N 1.412 121.787 120.400 -0.042 0.000 2.378 57 K HA 0.654 4.974 4.320 0.000 0.000 0.252 57 K C -1.990 174.492 176.600 -0.196 0.000 0.931 57 K CA -0.833 55.339 56.287 -0.192 0.000 0.794 57 K CB 2.313 34.737 32.500 -0.125 0.000 1.181 57 K HN 0.555 nan 8.250 nan 0.000 0.425 58 V N 6.386 126.053 119.914 -0.412 0.000 2.357 58 V HA 0.211 4.331 4.120 0.000 0.000 0.281 58 V C -1.965 173.865 176.094 -0.439 0.000 1.015 58 V CA -1.697 60.251 62.300 -0.587 0.000 0.827 58 V CB 1.193 32.135 31.823 -1.468 0.000 1.018 58 V HN 0.768 nan 8.190 nan 0.000 0.432 59 P HA -0.250 nan 4.420 nan 0.000 0.217 59 P C 1.610 178.909 177.300 -0.002 0.000 1.162 59 P CA 1.830 64.885 63.100 -0.074 0.000 0.901 59 P CB -0.036 31.654 31.700 -0.017 0.000 0.793 60 Y N -2.723 117.561 120.300 -0.026 0.000 2.384 60 Y HA -0.212 4.338 4.550 0.000 0.000 0.289 60 Y C 1.750 177.760 175.900 0.183 0.000 1.152 60 Y CA 0.935 59.074 58.100 0.065 0.000 1.258 60 Y CB -1.648 36.855 38.460 0.071 0.000 0.979 60 Y HN 0.005 nan 8.280 nan 0.000 0.549 61 Y N 1.542 121.615 120.300 -0.379 0.000 2.421 61 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 61 Y C 2.863 178.671 175.900 -0.153 0.000 1.136 61 Y CA 0.480 58.392 58.100 -0.314 0.000 1.255 61 Y CB -1.267 36.998 38.460 -0.325 0.000 0.991 61 Y HN 0.473 nan 8.280 nan 0.000 0.552 62 S N -1.623 114.107 115.700 0.049 0.000 2.442 62 S HA -0.145 4.325 4.470 0.000 0.000 0.236 62 S C 1.941 176.544 174.600 0.004 0.000 1.007 62 S CA 1.267 59.472 58.200 0.009 0.000 0.965 62 S CB -0.624 62.575 63.200 -0.002 0.000 0.773 62 S HN 0.265 nan 8.310 nan 0.000 0.504 63 S N 1.121 116.840 115.700 0.031 0.000 2.607 63 S HA 0.238 4.708 4.470 0.000 0.000 0.224 63 S C 1.324 175.911 174.600 -0.021 0.000 0.969 63 S CA 0.164 58.376 58.200 0.019 0.000 0.927 63 S CB -0.349 62.885 63.200 0.057 0.000 0.772 63 S HN 0.404 nan 8.310 nan 0.000 0.533 64 L N 0.726 121.919 121.223 -0.051 0.000 2.156 64 L HA 0.164 4.504 4.340 0.000 0.000 0.208 64 L C 1.506 178.293 176.870 -0.138 0.000 1.095 64 L CA 1.706 56.474 54.840 -0.121 0.000 0.770 64 L CB -0.118 41.841 42.059 -0.166 0.000 0.914 64 L HN 0.321 nan 8.230 nan 0.000 0.439 65 L N -2.450 118.715 121.223 -0.097 0.000 2.685 65 L HA 0.068 4.408 4.340 0.000 0.000 0.235 65 L C 2.307 179.139 176.870 -0.064 0.000 1.070 65 L CA 0.749 55.532 54.840 -0.094 0.000 0.888 65 L CB -0.209 41.799 42.059 -0.086 0.000 1.203 65 L HN 0.225 nan 8.230 nan 0.000 0.499 66 S N 0.423 116.096 115.700 -0.045 0.000 2.432 66 S HA -0.249 4.221 4.470 0.000 0.000 0.243 66 S C 1.419 176.002 174.600 -0.027 0.000 1.069 66 S CA 1.812 59.994 58.200 -0.030 0.000 1.047 66 S CB -0.721 62.468 63.200 -0.017 0.000 0.854 66 S HN 0.523 nan 8.310 nan 0.000 0.474 67 S N 0.298 115.979 115.700 -0.032 0.000 2.661 67 S HA 0.571 5.041 4.470 0.000 0.000 0.245 67 S C -0.026 174.556 174.600 -0.031 0.000 1.117 67 S CA -0.212 57.973 58.200 -0.025 0.000 1.091 67 S CB 0.188 63.379 63.200 -0.016 0.000 0.887 67 S HN 0.730 nan 8.310 nan 0.000 0.491 68 S N 0.257 115.932 115.700 -0.041 0.000 2.599 68 S HA 0.619 5.089 4.470 0.000 0.000 0.287 68 S C 0.934 175.512 174.600 -0.036 0.000 1.105 68 S CA -0.094 58.080 58.200 -0.043 0.000 0.899 68 S CB 1.477 64.635 63.200 -0.071 0.000 1.100 68 S HN 0.232 nan 8.310 nan 0.000 0.482 69 S N 1.500 117.183 115.700 -0.028 0.000 2.368 69 S HA 0.019 4.489 4.470 0.000 0.000 0.225 69 S C 0.968 175.550 174.600 -0.029 0.000 1.030 69 S CA 0.393 58.579 58.200 -0.023 0.000 0.999 69 S CB -1.119 62.072 63.200 -0.015 0.000 0.844 69 S HN 0.696 nan 8.310 nan 0.000 0.459 70 L N 3.180 124.380 121.223 -0.038 0.000 2.640 70 L HA -0.034 4.306 4.340 0.000 0.000 0.280 70 L C 0.821 177.663 176.870 -0.048 0.000 1.229 70 L CA -0.159 54.654 54.840 -0.045 0.000 0.919 70 L CB 0.110 42.132 42.059 -0.062 0.000 1.168 70 L HN 0.219 nan 8.230 nan 0.000 0.496 71 D N 1.912 122.287 120.400 -0.042 0.000 2.289 71 D HA -0.025 4.615 4.640 0.000 0.000 0.207 71 D C 0.605 176.874 176.300 -0.051 0.000 0.966 71 D CA 0.734 54.709 54.000 -0.042 0.000 0.868 71 D CB 0.395 41.175 40.800 -0.033 0.000 0.943 71 D HN 0.699 nan 8.370 nan 0.000 0.514 72 Q N -0.924 118.842 119.800 -0.056 0.000 2.630 72 Q HA 0.588 4.928 4.340 0.000 0.000 0.295 72 Q C -1.640 174.315 176.000 -0.074 0.000 0.944 72 Q CA -0.955 54.808 55.803 -0.067 0.000 0.766 72 Q CB 2.682 31.383 28.738 -0.062 0.000 1.471 72 Q HN -0.110 nan 8.270 nan 0.000 0.416 73 V N 0.532 120.394 119.914 -0.088 0.000 2.760 73 V HA 0.589 4.709 4.120 0.000 0.000 0.309 73 V C -1.310 174.734 176.094 -0.084 0.000 1.077 73 V CA -0.286 61.958 62.300 -0.094 0.000 0.910 73 V CB 2.237 33.978 31.823 -0.137 0.000 1.008 73 V HN 0.880 nan 8.190 nan 0.000 0.424 74 S N 6.776 122.438 115.700 -0.062 0.000 2.499 74 S HA 0.810 5.280 4.470 0.000 0.000 0.279 74 S C -0.889 173.686 174.600 -0.042 0.000 1.219 74 S CA -0.381 57.791 58.200 -0.046 0.000 1.062 74 S CB 0.387 63.570 63.200 -0.029 0.000 0.978 74 S HN 0.616 nan 8.310 nan 0.000 0.489 75 L N 4.960 126.158 121.223 -0.042 0.000 2.371 75 L HA 0.568 4.908 4.340 0.000 0.000 0.262 75 L C -2.493 174.365 176.870 -0.021 0.000 1.006 75 L CA -2.688 52.132 54.840 -0.033 0.000 0.818 75 L CB 2.351 44.372 42.059 -0.064 0.000 1.354 75 L HN 0.448 nan 8.230 nan 0.000 0.415 76 P HA 0.024 nan 4.420 nan 0.000 0.268 76 P C 0.898 178.176 177.300 -0.036 0.000 1.204 76 P CA -0.178 62.917 63.100 -0.008 0.000 0.768 76 P CB 0.839 32.544 31.700 0.007 0.000 0.842 77 V N 2.766 122.639 119.914 -0.068 0.000 2.439 77 V HA -0.282 3.838 4.120 0.000 0.000 0.253 77 V C 2.143 178.184 176.094 -0.088 0.000 1.074 77 V CA 2.823 65.040 62.300 -0.140 0.000 1.076 77 V CB -1.280 30.415 31.823 -0.214 0.000 0.664 77 V HN 0.728 nan 8.190 nan 0.000 0.461 78 S N -0.973 114.701 115.700 -0.043 0.000 2.507 78 S HA -0.125 4.345 4.470 0.000 0.000 0.235 78 S C 1.685 176.287 174.600 0.004 0.000 0.988 78 S CA 0.680 58.869 58.200 -0.017 0.000 0.944 78 S CB -0.261 62.937 63.200 -0.002 0.000 0.762 78 S HN 0.493 nan 8.310 nan 0.000 0.526 79 K N 1.044 121.444 120.400 -0.000 0.000 2.418 79 K HA 0.308 4.628 4.320 0.000 0.000 0.195 79 K C 0.805 177.415 176.600 0.016 0.000 1.035 79 K CA 0.373 56.666 56.287 0.010 0.000 1.003 79 K CB -0.213 32.285 32.500 -0.003 0.000 0.793 79 K HN 0.808 nan 8.250 nan 0.000 0.494 80 M N -3.614 116.011 119.600 0.042 0.000 2.721 80 M HA 0.345 4.825 4.480 0.000 0.000 0.271 80 M C -1.373 175.055 176.300 0.213 0.000 1.259 80 M CA -1.141 54.240 55.300 0.135 0.000 0.835 80 M CB 1.456 34.126 32.600 0.118 0.000 1.689 80 M HN -0.093 nan 8.290 nan 0.000 0.470 81 W N 2.945 124.330 121.300 0.141 0.000 2.223 81 W HA 0.493 5.153 4.660 0.000 0.000 0.334 81 W C -0.720 175.833 176.519 0.058 0.000 1.334 81 W CA 1.392 58.790 57.345 0.089 0.000 1.246 81 W CB 0.639 30.154 29.460 0.091 0.000 1.184 81 W HN 0.867 nan 8.180 nan 0.000 0.563 82 T N 3.809 117.815 114.554 -0.912 0.000 2.906 82 T HA 0.537 4.887 4.350 0.000 0.000 0.295 82 T C -2.730 170.898 174.700 -1.786 0.000 1.061 82 T CA -2.404 59.024 62.100 -1.119 0.000 1.000 82 T CB 1.621 70.135 68.868 -0.589 0.000 1.103 82 T HN 0.177 nan 8.240 nan 0.000 0.486 83 P HA 0.146 nan 4.420 nan 0.000 0.265 83 P C -0.098 176.987 177.300 -0.358 0.000 1.193 83 P CA -0.086 62.556 63.100 -0.765 0.000 0.765 83 P CB 0.269 31.851 31.700 -0.197 0.000 0.823 84 D N 4.244 124.553 120.400 -0.151 0.000 2.994 84 D HA 0.027 4.667 4.640 0.000 0.000 0.240 84 D C -0.207 176.090 176.300 -0.004 0.000 1.195 84 D CA -0.041 53.934 54.000 -0.040 0.000 0.957 84 D CB -0.606 40.249 40.800 0.091 0.000 1.105 84 D HN 0.258 nan 8.370 nan 0.000 0.477 85 L N 0.664 121.880 121.223 -0.012 0.000 2.462 85 L HA 0.129 4.469 4.340 0.000 0.000 0.272 85 L C 0.574 177.385 176.870 -0.098 0.000 1.166 85 L CA 0.174 55.004 54.840 -0.017 0.000 0.880 85 L CB 0.526 42.575 42.059 -0.016 0.000 1.142 85 L HN 0.069 nan 8.230 nan 0.000 0.473 86 S N 2.235 117.898 115.700 -0.062 0.000 2.566 86 S HA 0.589 5.059 4.470 0.000 0.000 0.298 86 S C -0.647 173.875 174.600 -0.129 0.000 1.083 86 S CA -0.579 57.534 58.200 -0.146 0.000 0.978 86 S CB 1.403 64.465 63.200 -0.230 0.000 1.073 86 S HN 0.219 nan 8.310 nan 0.000 0.491 87 F N 2.364 122.358 119.950 0.073 0.000 2.404 87 F HA 0.292 4.819 4.527 0.000 0.000 0.359 87 F C 0.851 176.722 175.800 0.119 0.000 1.134 87 F CA -0.439 57.634 58.000 0.121 0.000 1.160 87 F CB 0.007 39.044 39.000 0.062 0.000 1.186 87 F HN 0.653 nan 8.300 nan 0.000 0.526 88 Y N 1.644 122.074 120.300 0.217 0.000 2.333 88 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 88 Y C 1.991 178.000 175.900 0.182 0.000 1.144 88 Y CA 1.399 59.639 58.100 0.233 0.000 1.228 88 Y CB -0.236 38.354 38.460 0.216 0.000 0.985 88 Y HN 0.509 nan 8.280 nan 0.000 0.542 89 N N -0.325 118.548 118.700 0.288 0.000 2.273 89 N HA 0.226 4.966 4.740 0.000 0.000 0.231 89 N C -0.061 175.557 175.510 0.180 0.000 1.134 89 N CA 0.322 53.489 53.050 0.195 0.000 0.856 89 N CB -0.214 38.356 38.487 0.138 0.000 1.068 89 N HN 0.038 nan 8.380 nan 0.000 0.510 90 A N 1.129 124.054 122.820 0.175 0.000 2.407 90 A HA 0.438 4.758 4.320 0.000 0.000 0.248 90 A C 1.135 178.774 177.584 0.092 0.000 1.082 90 A CA -0.600 51.522 52.037 0.141 0.000 0.785 90 A CB 0.003 19.080 19.000 0.129 0.000 1.020 90 A HN 0.505 nan 8.150 nan 0.000 0.489 91 I N -1.428 119.190 120.570 0.080 0.000 4.154 91 I HA 0.642 4.812 4.170 0.000 0.000 0.334 91 I C 0.390 176.515 176.117 0.012 0.000 1.371 91 I CA 0.279 61.605 61.300 0.044 0.000 1.110 91 I CB 0.250 38.278 38.000 0.047 0.000 1.085 91 I HN 0.546 nan 8.210 nan 0.000 0.398 92 A N 1.276 124.100 122.820 0.007 0.000 2.587 92 A HA 0.847 5.167 4.320 0.000 0.000 0.293 92 A C -0.475 177.105 177.584 -0.007 0.000 1.087 92 A CA -0.320 51.712 52.037 -0.008 0.000 0.692 92 A CB 1.017 20.008 19.000 -0.015 0.000 1.291 92 A HN 0.336 nan 8.150 nan 0.000 0.407 93 A N 2.597 125.409 122.820 -0.013 0.000 2.492 93 A HA 0.569 4.889 4.320 0.000 0.000 0.254 93 A C -1.943 175.650 177.584 0.015 0.000 1.091 93 A CA -0.778 51.255 52.037 -0.005 0.000 0.768 93 A CB -0.749 18.242 19.000 -0.016 0.000 1.028 93 A HN 0.573 nan 8.150 nan 0.000 0.498 94 P HA 0.127 nan 4.420 nan 0.000 0.268 94 P C -0.540 176.794 177.300 0.056 0.000 1.205 94 P CA -0.032 63.100 63.100 0.053 0.000 0.771 94 P CB 0.729 32.531 31.700 0.170 0.000 0.858 95 E N 2.136 122.358 120.200 0.036 0.000 2.134 95 E HA 0.282 4.632 4.350 0.000 0.000 0.278 95 E C -0.781 175.849 176.600 0.050 0.000 0.959 95 E CA -1.002 55.419 56.400 0.035 0.000 0.783 95 E CB 0.665 30.375 29.700 0.018 0.000 1.095 95 E HN 0.273 nan 8.360 nan 0.000 0.399 96 L N 5.596 126.850 121.223 0.053 0.000 2.367 96 L HA 0.141 4.481 4.340 0.000 0.000 0.275 96 L C -0.215 176.676 176.870 0.035 0.000 1.129 96 L CA 0.553 55.424 54.840 0.053 0.000 0.839 96 L CB 0.585 42.680 42.059 0.059 0.000 1.133 96 L HN 0.789 nan 8.230 nan 0.000 0.453 97 L N 3.848 125.090 121.223 0.031 0.000 2.766 97 L HA 0.308 4.648 4.340 0.000 0.000 0.242 97 L C 0.408 177.276 176.870 -0.004 0.000 1.136 97 L CA -0.016 54.838 54.840 0.023 0.000 0.933 97 L CB -0.203 41.885 42.059 0.048 0.000 1.241 97 L HN 0.760 nan 8.230 nan 0.000 0.522 98 S N -0.658 115.027 115.700 -0.026 0.000 2.667 98 S HA 0.783 5.253 4.470 0.000 0.000 0.292 98 S C -0.218 174.364 174.600 -0.029 0.000 1.126 98 S CA -0.692 57.470 58.200 -0.063 0.000 0.881 98 S CB 2.025 65.133 63.200 -0.153 0.000 1.132 98 S HN 0.013 nan 8.310 nan 0.000 0.492 99 A N 0.514 123.315 122.820 -0.032 0.000 2.477 99 A HA 0.372 4.692 4.320 0.000 0.000 0.246 99 A C -0.141 177.467 177.584 0.040 0.000 1.078 99 A CA -0.099 51.938 52.037 0.000 0.000 0.770 99 A CB -0.442 18.552 19.000 -0.010 0.000 1.011 99 A HN 0.745 nan 8.150 nan 0.000 0.494 100 D N 1.719 122.160 120.400 0.068 0.000 2.522 100 D HA 0.325 4.965 4.640 0.000 0.000 0.218 100 D C 0.017 176.380 176.300 0.104 0.000 1.149 100 D CA 0.368 54.450 54.000 0.137 0.000 0.981 100 D CB -0.340 40.524 40.800 0.106 0.000 1.041 100 D HN 0.482 nan 8.370 nan 0.000 0.518 101 R N 0.646 121.231 120.500 0.143 0.000 2.740 101 R HA 0.552 4.892 4.340 0.000 0.000 0.273 101 R C -0.658 175.717 176.300 0.125 0.000 0.998 101 R CA -1.080 55.063 56.100 0.071 0.000 0.900 101 R CB 2.097 32.420 30.300 0.037 0.000 1.223 101 R HN 0.118 nan 8.270 nan 0.000 0.466 102 V N -1.176 118.758 119.914 0.034 0.000 3.096 102 V HA 0.767 4.887 4.120 0.000 0.000 0.319 102 V C -0.491 175.593 176.094 -0.017 0.000 1.103 102 V CA -0.688 61.637 62.300 0.042 0.000 1.016 102 V CB 2.100 33.907 31.823 -0.026 0.000 1.090 102 V HN 0.395 nan 8.190 nan 0.000 0.449 103 V N 2.187 122.073 119.914 -0.047 0.000 2.483 103 V HA 0.508 4.628 4.120 0.000 0.000 0.297 103 V C -0.298 175.726 176.094 -0.117 0.000 1.027 103 V CA -0.447 61.808 62.300 -0.074 0.000 0.855 103 V CB 1.647 33.434 31.823 -0.061 0.000 0.995 103 V HN 0.802 nan 8.190 nan 0.000 0.424 104 V N 3.872 123.717 119.914 -0.114 0.000 2.394 104 V HA 0.482 4.602 4.120 0.000 0.000 0.282 104 V C 0.429 176.462 176.094 -0.102 0.000 1.031 104 V CA -0.178 62.051 62.300 -0.118 0.000 0.881 104 V CB 1.734 33.490 31.823 -0.113 0.000 0.982 104 V HN 0.904 nan 8.190 nan 0.000 0.451 105 S N 3.376 119.015 115.700 -0.101 0.000 2.693 105 S HA 0.325 4.795 4.470 0.000 0.000 0.276 105 S C 1.183 175.740 174.600 -0.070 0.000 1.192 105 S CA -0.835 57.315 58.200 -0.083 0.000 0.994 105 S CB 1.199 64.349 63.200 -0.084 0.000 1.012 105 S HN 0.703 nan 8.310 nan 0.000 0.550 106 K N 1.165 121.529 120.400 -0.060 0.000 2.211 106 K HA -0.142 4.178 4.320 0.000 0.000 0.204 106 K C 0.947 177.520 176.600 -0.044 0.000 1.047 106 K CA 1.453 57.710 56.287 -0.050 0.000 0.935 106 K CB -0.248 32.227 32.500 -0.042 0.000 0.728 106 K HN 0.662 nan 8.250 nan 0.000 0.452 107 D N -1.040 119.330 120.400 -0.051 0.000 2.328 107 D HA 0.013 4.653 4.640 0.000 0.000 0.221 107 D C 1.004 177.265 176.300 -0.065 0.000 1.072 107 D CA 0.724 54.695 54.000 -0.050 0.000 0.850 107 D CB 0.226 40.996 40.800 -0.050 0.000 0.922 107 D HN 0.240 nan 8.370 nan 0.000 0.516 108 G N 0.441 109.201 108.800 -0.066 0.000 2.157 108 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 108 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 108 G C 0.312 175.113 174.900 -0.164 0.000 0.979 108 G CA 0.335 45.390 45.100 -0.074 0.000 0.650 108 G HN 0.778 nan 8.290 nan 0.000 0.529 109 S N -0.887 114.714 115.700 -0.165 0.000 2.584 109 S HA 0.752 5.222 4.470 0.000 0.000 0.273 109 S C 0.011 174.427 174.600 -0.308 0.000 1.311 109 S CA -0.184 57.872 58.200 -0.240 0.000 1.034 109 S CB 2.737 65.834 63.200 -0.173 0.000 0.939 109 S HN 1.103 nan 8.310 nan 0.000 0.513 110 V N 2.767 122.357 119.914 -0.539 0.000 2.656 110 V HA 0.534 4.654 4.120 0.000 0.000 0.307 110 V C -0.424 175.299 176.094 -0.619 0.000 1.051 110 V CA -0.745 61.155 62.300 -0.666 0.000 0.893 110 V CB 1.509 32.635 31.823 -1.162 0.000 0.999 110 V HN 0.927 nan 8.190 nan 0.000 0.426 111 I N 4.200 124.570 120.570 -0.333 0.000 2.509 111 I HA 0.514 4.684 4.170 0.000 0.000 0.293 111 I C -1.531 174.603 176.117 0.029 0.000 1.020 111 I CA -0.815 60.401 61.300 -0.141 0.000 1.088 111 I CB 2.032 39.986 38.000 -0.078 0.000 1.267 111 I HN 0.618 nan 8.210 nan 0.000 0.430 112 Y N 6.145 126.441 120.300 -0.006 0.000 2.386 112 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 112 Y C -1.306 174.620 175.900 0.042 0.000 1.002 112 Y CA -1.194 56.944 58.100 0.064 0.000 1.068 112 Y CB 1.771 40.372 38.460 0.235 0.000 1.203 112 Y HN 0.204 nan 8.280 nan 0.000 0.443 113 V N 8.645 128.380 119.914 -0.297 0.000 2.383 113 V HA 0.328 4.448 4.120 0.000 0.000 0.264 113 V C -2.424 173.383 176.094 -0.478 0.000 1.001 113 V CA -1.442 60.654 62.300 -0.340 0.000 0.828 113 V CB 0.784 32.469 31.823 -0.229 0.000 1.069 113 V HN 0.639 nan 8.190 nan 0.000 0.451 114 P HA 0.198 nan 4.420 nan 0.000 0.276 114 P C -0.141 177.056 177.300 -0.171 0.000 1.235 114 P CA 0.264 63.127 63.100 -0.395 0.000 0.772 114 P CB 1.410 32.876 31.700 -0.389 0.000 0.871 115 S N 2.880 118.484 115.700 -0.160 0.000 2.452 115 S HA 0.284 4.754 4.470 0.000 0.000 0.284 115 S C -0.532 174.135 174.600 0.112 0.000 1.171 115 S CA -0.368 57.856 58.200 0.040 0.000 1.064 115 S CB -0.127 63.056 63.200 -0.028 0.000 0.967 115 S HN 0.341 nan 8.310 nan 0.000 0.484 116 Q N 2.669 122.579 119.800 0.183 0.000 2.397 116 Q HA 0.420 4.760 4.340 0.000 0.000 0.275 116 Q C -0.878 175.170 176.000 0.080 0.000 1.090 116 Q CA -0.778 55.104 55.803 0.130 0.000 0.809 116 Q CB 2.227 31.073 28.738 0.181 0.000 1.362 116 Q HN 0.660 nan 8.270 nan 0.000 0.431 117 R N 1.644 122.165 120.500 0.036 0.000 2.202 117 R HA 0.469 4.809 4.340 0.000 0.000 0.334 117 R C -1.387 174.879 176.300 -0.057 0.000 1.036 117 R CA -0.194 55.901 56.100 -0.008 0.000 0.878 117 R CB 0.564 30.862 30.300 -0.004 0.000 1.067 117 R HN 0.415 nan 8.270 nan 0.000 0.457 118 V N 5.294 125.143 119.914 -0.109 0.000 2.540 118 V HA 0.485 4.605 4.120 0.000 0.000 0.302 118 V C -0.173 175.897 176.094 -0.041 0.000 1.035 118 V CA -0.869 61.322 62.300 -0.182 0.000 0.873 118 V CB 1.656 33.166 31.823 -0.522 0.000 0.992 118 V HN 0.738 nan 8.190 nan 0.000 0.428 119 R N 3.997 124.485 120.500 -0.020 0.000 2.637 119 R HA 0.820 5.161 4.340 0.000 0.000 0.291 119 R C -1.581 174.766 176.300 0.078 0.000 0.963 119 R CA -0.381 55.679 56.100 -0.066 0.000 0.901 119 R CB 1.751 32.004 30.300 -0.078 0.000 1.160 119 R HN 0.729 nan 8.270 nan 0.000 0.457 120 F N -1.163 118.759 119.950 -0.046 0.000 2.741 120 F HA 0.395 4.922 4.527 0.000 0.000 0.311 120 F C -0.877 174.921 175.800 -0.004 0.000 1.149 120 F CA -1.123 56.866 58.000 -0.018 0.000 0.930 120 F CB 1.134 40.127 39.000 -0.012 0.000 1.312 120 F HN 0.442 nan 8.300 nan 0.000 0.450 121 T N -0.757 113.915 114.554 0.196 0.000 2.922 121 T HA 0.632 4.982 4.350 0.000 0.000 0.285 121 T C -0.829 173.979 174.700 0.181 0.000 1.005 121 T CA -0.575 61.579 62.100 0.091 0.000 1.061 121 T CB 1.387 70.300 68.868 0.075 0.000 1.007 121 T HN 1.210 nan 8.240 nan 0.000 0.502 122 c N 2.656 121.304 118.600 0.080 0.000 3.006 122 c HA 0.429 4.999 4.570 0.000 0.000 0.359 122 c C -1.002 173.112 174.090 0.040 0.000 1.103 122 c CA -0.768 55.618 56.329 0.096 0.000 1.286 122 c CB 1.142 43.724 42.510 0.121 0.000 1.694 122 c HN 1.080 nan 8.230 nan 0.000 0.511 123 D N 3.652 124.067 120.400 0.026 0.000 2.342 123 D HA 0.185 4.825 4.640 0.000 0.000 0.260 123 D C 0.591 176.882 176.300 -0.014 0.000 1.278 123 D CA 0.316 54.318 54.000 0.003 0.000 0.910 123 D CB 0.555 41.352 40.800 -0.004 0.000 1.079 123 D HN 0.631 nan 8.370 nan 0.000 0.496 124 L N 5.046 126.260 121.223 -0.015 0.000 2.685 124 L HA 0.204 4.544 4.340 0.000 0.000 0.233 124 L C 2.141 178.981 176.870 -0.049 0.000 1.173 124 L CA -0.298 54.519 54.840 -0.040 0.000 0.961 124 L CB 0.033 42.087 42.059 -0.008 0.000 1.217 124 L HN 0.468 nan 8.230 nan 0.000 0.478 125 I N 0.345 120.892 120.570 -0.039 0.000 2.335 125 I HA -0.293 3.877 4.170 0.000 0.000 0.251 125 I C 1.154 177.242 176.117 -0.048 0.000 1.129 125 I CA 1.724 63.004 61.300 -0.033 0.000 1.402 125 I CB 0.201 38.186 38.000 -0.025 0.000 1.069 125 I HN 0.458 nan 8.210 nan 0.000 0.424 126 N N -0.885 117.772 118.700 -0.071 0.000 2.279 126 N HA 0.038 4.778 4.740 0.000 0.000 0.226 126 N C 1.186 176.620 175.510 -0.127 0.000 1.126 126 N CA -0.194 52.807 53.050 -0.083 0.000 0.846 126 N CB 0.919 39.359 38.487 -0.078 0.000 1.050 126 N HN 0.133 nan 8.380 nan 0.000 0.502 127 V N 0.256 120.079 119.914 -0.152 0.000 2.970 127 V HA -0.120 4.000 4.120 0.000 0.000 0.260 127 V C 0.726 176.737 176.094 -0.138 0.000 1.100 127 V CA 1.634 63.785 62.300 -0.248 0.000 1.122 127 V CB 0.020 31.690 31.823 -0.254 0.000 0.721 127 V HN 0.217 nan 8.190 nan 0.000 0.483 128 D N 0.040 120.397 120.400 -0.072 0.000 2.525 128 D HA 0.161 4.801 4.640 0.000 0.000 0.229 128 D C 0.521 176.802 176.300 -0.032 0.000 1.202 128 D CA 0.433 54.414 54.000 -0.032 0.000 0.828 128 D CB 0.057 40.851 40.800 -0.010 0.000 1.008 128 D HN 0.634 nan 8.370 nan 0.000 0.493 129 T N -3.559 110.967 114.554 -0.048 0.000 2.940 129 T HA 0.323 4.673 4.350 0.000 0.000 0.288 129 T C 1.269 175.948 174.700 -0.035 0.000 1.045 129 T CA -0.680 61.398 62.100 -0.036 0.000 1.018 129 T CB 1.648 70.492 68.868 -0.039 0.000 1.151 129 T HN -0.165 nan 8.240 nan 0.000 0.529 130 E N 0.373 120.559 120.200 -0.023 0.000 2.110 130 E HA -0.054 4.296 4.350 0.000 0.000 0.193 130 E C -0.778 175.810 176.600 -0.021 0.000 0.988 130 E CA 1.279 57.669 56.400 -0.016 0.000 0.804 130 E CB -1.635 28.060 29.700 -0.010 0.000 0.745 130 E HN 0.587 nan 8.360 nan 0.000 0.458 131 P HA 0.083 nan 4.420 nan 0.000 0.227 131 P C 0.701 177.967 177.300 -0.056 0.000 1.161 131 P CA 1.189 64.269 63.100 -0.033 0.000 0.788 131 P CB 0.249 31.930 31.700 -0.032 0.000 0.822 132 G N -0.249 108.502 108.800 -0.083 0.000 2.681 132 G HA2 0.076 4.036 3.960 0.000 0.000 0.220 132 G HA3 0.076 4.036 3.960 0.000 0.000 0.220 132 G C -0.421 174.363 174.900 -0.194 0.000 1.353 132 G CA -0.515 44.490 45.100 -0.157 0.000 0.872 132 G HN 0.426 nan 8.290 nan 0.000 0.557 133 A N -0.850 121.768 122.820 -0.338 0.000 2.312 133 A HA 0.833 5.154 4.320 0.000 0.000 0.326 133 A C 0.340 177.823 177.584 -0.169 0.000 1.172 133 A CA 0.664 52.540 52.037 -0.267 0.000 0.821 133 A CB 1.278 20.073 19.000 -0.341 0.000 1.166 133 A HN 1.468 nan 8.150 nan 0.000 0.493 134 T N 1.715 116.198 114.554 -0.117 0.000 2.767 134 T HA 0.480 4.830 4.350 0.000 0.000 0.284 134 T C -0.497 174.096 174.700 -0.179 0.000 0.973 134 T CA -0.025 61.993 62.100 -0.135 0.000 0.996 134 T CB 0.097 68.907 68.868 -0.097 0.000 0.927 134 T HN 0.688 nan 8.240 nan 0.000 0.456 135 c N 3.395 121.748 118.600 -0.411 0.000 2.614 135 c HA 0.721 5.291 4.570 0.000 0.000 0.320 135 c C 0.282 174.086 174.090 -0.476 0.000 1.200 135 c CA -1.112 54.965 56.329 -0.421 0.000 1.700 135 c CB 1.389 43.598 42.510 -0.502 0.000 2.275 135 c HN 0.848 nan 8.230 nan 0.000 0.492 136 R N 1.289 121.622 120.500 -0.279 0.000 2.621 136 R HA 0.774 5.114 4.340 0.000 0.000 0.292 136 R C -1.462 174.601 176.300 -0.394 0.000 0.969 136 R CA -0.333 55.622 56.100 -0.241 0.000 0.887 136 R CB 1.466 31.686 30.300 -0.132 0.000 1.180 136 R HN 0.633 nan 8.270 nan 0.000 0.450 137 I N 2.161 122.546 120.570 -0.309 0.000 2.436 137 I HA 0.320 4.490 4.170 0.000 0.000 0.289 137 I C -0.439 175.611 176.117 -0.113 0.000 1.010 137 I CA -0.627 60.471 61.300 -0.338 0.000 1.098 137 I CB 1.947 39.738 38.000 -0.348 0.000 1.266 137 I HN 0.312 nan 8.210 nan 0.000 0.434 138 K N 6.323 126.726 120.400 0.005 0.000 2.265 138 K HA 0.677 4.997 4.320 0.000 0.000 0.267 138 K C -1.492 175.218 176.600 0.185 0.000 0.994 138 K CA -0.467 55.864 56.287 0.074 0.000 0.860 138 K CB 1.332 33.887 32.500 0.091 0.000 1.099 138 K HN 0.418 nan 8.250 nan 0.000 0.448 139 V N 2.723 122.704 119.914 0.112 0.000 2.540 139 V HA 0.808 4.928 4.120 0.000 0.000 0.302 139 V C 0.243 176.424 176.094 0.146 0.000 1.035 139 V CA -0.674 61.691 62.300 0.107 0.000 0.873 139 V CB 1.486 33.364 31.823 0.092 0.000 0.992 139 V HN 0.989 nan 8.190 nan 0.000 0.428 140 G N 1.572 110.506 108.800 0.224 0.000 2.550 140 G HA2 0.499 4.459 3.960 0.000 0.000 0.293 140 G HA3 0.499 4.459 3.960 0.000 0.000 0.293 140 G C -1.023 174.019 174.900 0.237 0.000 1.402 140 G CA -0.319 44.901 45.100 0.202 0.000 0.784 140 G HN 0.729 nan 8.290 nan 0.000 0.482 141 S N -0.362 115.332 115.700 -0.010 0.000 2.531 141 S HA 0.120 4.590 4.470 0.000 0.000 0.279 141 S C 0.992 175.723 174.600 0.219 0.000 1.305 141 S CA -0.198 57.901 58.200 -0.169 0.000 1.058 141 S CB 0.259 62.889 63.200 -0.950 0.000 0.899 141 S HN 0.584 nan 8.310 nan 0.000 0.493 142 W N 3.861 125.146 121.300 -0.026 0.000 2.436 142 W HA -0.078 4.582 4.660 0.000 0.000 0.284 142 W C 1.356 177.846 176.519 -0.048 0.000 1.225 142 W CA 1.508 58.790 57.345 -0.106 0.000 1.271 142 W CB -0.076 29.266 29.460 -0.197 0.000 1.114 142 W HN 0.910 nan 8.180 nan 0.000 0.559 143 T N -4.039 110.577 114.554 0.103 0.000 3.087 143 T HA 0.160 4.510 4.350 0.000 0.000 0.283 143 T C -0.798 173.846 174.700 -0.093 0.000 0.956 143 T CA -0.250 61.842 62.100 -0.013 0.000 0.894 143 T CB -0.378 68.442 68.868 -0.079 0.000 1.160 143 T HN -0.057 nan 8.240 nan 0.000 0.532 144 H N 3.152 122.263 119.070 0.068 0.000 2.551 144 H HA 0.536 5.093 4.556 0.000 0.000 0.321 144 H C -0.357 174.735 175.328 -0.394 0.000 1.028 144 H CA -0.886 55.116 56.048 -0.076 0.000 1.215 144 H CB 0.908 30.677 29.762 0.011 0.000 1.414 144 H HN 0.426 nan 8.280 nan 0.000 0.480 145 D N 0.948 121.017 120.400 -0.552 0.000 2.393 145 D HA -0.081 4.559 4.640 0.000 0.000 0.246 145 D C 0.979 177.087 176.300 -0.319 0.000 1.275 145 D CA -0.701 52.719 54.000 -0.966 0.000 0.979 145 D CB 0.670 41.028 40.800 -0.736 0.000 1.101 145 D HN 0.558 nan 8.370 nan 0.000 0.505 146 N N -0.747 117.819 118.700 -0.223 0.000 2.461 146 N HA -0.078 4.662 4.740 0.000 0.000 0.188 146 N C 0.747 176.248 175.510 -0.016 0.000 1.134 146 N CA 0.269 53.299 53.050 -0.034 0.000 0.878 146 N CB -0.013 38.477 38.487 0.005 0.000 0.972 146 N HN 0.183 nan 8.380 nan 0.000 0.456 147 K N 0.462 120.835 120.400 -0.045 0.000 2.288 147 K HA 0.095 4.415 4.320 0.000 0.000 0.201 147 K C 1.679 178.275 176.600 -0.007 0.000 1.048 147 K CA 0.993 57.265 56.287 -0.024 0.000 0.956 147 K CB 0.171 32.653 32.500 -0.031 0.000 0.746 147 K HN 0.429 nan 8.250 nan 0.000 0.461 148 Q N -2.228 117.584 119.800 0.020 0.000 2.442 148 Q HA 0.191 4.532 4.340 0.000 0.000 0.228 148 Q C -0.540 175.508 176.000 0.080 0.000 0.902 148 Q CA 0.064 55.894 55.803 0.045 0.000 0.933 148 Q CB 0.630 29.431 28.738 0.105 0.000 1.071 148 Q HN 0.113 nan 8.270 nan 0.000 0.562 149 F N 1.081 120.999 119.950 -0.052 0.000 2.610 149 F HA 0.580 5.107 4.527 0.000 0.000 0.355 149 F C -1.319 174.473 175.800 -0.013 0.000 1.140 149 F CA -1.121 56.857 58.000 -0.037 0.000 1.037 149 F CB 0.979 39.993 39.000 0.024 0.000 1.287 149 F HN -0.156 nan 8.300 nan 0.000 0.457 150 A N 7.014 129.855 122.820 0.034 0.000 2.288 150 A HA 0.689 5.009 4.320 0.000 0.000 0.320 150 A C -1.123 176.480 177.584 0.031 0.000 1.217 150 A CA -0.636 51.442 52.037 0.069 0.000 0.840 150 A CB 0.671 19.681 19.000 0.017 0.000 1.179 150 A HN 0.783 nan 8.150 nan 0.000 0.504 151 L N 3.422 124.728 121.223 0.139 0.000 2.350 151 L HA 0.599 4.939 4.340 0.000 0.000 0.275 151 L C -0.112 176.807 176.870 0.082 0.000 1.099 151 L CA -0.329 54.590 54.840 0.131 0.000 0.808 151 L CB 1.048 43.236 42.059 0.215 0.000 1.149 151 L HN 0.757 nan 8.230 nan 0.000 0.442 152 I N -1.482 119.126 120.570 0.062 0.000 2.865 152 I HA 0.414 4.584 4.170 0.000 0.000 0.302 152 I C -0.259 175.893 176.117 0.059 0.000 1.140 152 I CA -0.679 60.652 61.300 0.052 0.000 1.021 152 I CB 2.187 40.204 38.000 0.029 0.000 1.233 152 I HN 0.279 nan 8.210 nan 0.000 0.427 153 T N 3.549 118.139 114.554 0.060 0.000 2.888 153 T HA 0.327 4.677 4.350 0.000 0.000 0.301 153 T C 0.643 175.365 174.700 0.037 0.000 1.001 153 T CA 0.362 62.498 62.100 0.060 0.000 1.147 153 T CB 0.724 69.631 68.868 0.065 0.000 0.931 153 T HN 0.871 nan 8.240 nan 0.000 0.541 154 G N 1.892 110.707 108.800 0.024 0.000 2.653 154 G HA2 0.131 4.091 3.960 0.000 0.000 0.265 154 G HA3 0.131 4.091 3.960 0.000 0.000 0.265 154 G C 0.873 175.782 174.900 0.016 0.000 1.237 154 G CA -0.552 44.555 45.100 0.012 0.000 0.946 154 G HN 0.827 nan 8.290 nan 0.000 0.522 155 E N -0.293 119.913 120.200 0.011 0.000 2.233 155 E HA -0.167 4.183 4.350 0.000 0.000 0.199 155 E C 1.923 178.531 176.600 0.014 0.000 1.004 155 E CA 1.298 57.705 56.400 0.011 0.000 0.819 155 E CB 0.077 29.782 29.700 0.008 0.000 0.738 155 E HN 0.642 nan 8.360 nan 0.000 0.478 156 E N 0.203 120.413 120.200 0.017 0.000 2.511 156 E HA 0.068 4.418 4.350 0.000 0.000 0.196 156 E C 0.960 177.571 176.600 0.020 0.000 1.066 156 E CA 0.151 56.561 56.400 0.016 0.000 0.871 156 E CB 0.213 29.924 29.700 0.018 0.000 0.863 156 E HN 0.265 nan 8.360 nan 0.000 0.520 157 G N 0.646 109.461 108.800 0.026 0.000 2.645 157 G HA2 -0.315 3.645 3.960 0.000 0.000 0.239 157 G HA3 -0.315 3.645 3.960 0.000 0.000 0.239 157 G C 0.500 175.430 174.900 0.049 0.000 1.331 157 G CA -0.235 44.884 45.100 0.033 0.000 0.890 157 G HN 0.127 nan 8.290 nan 0.000 0.572 158 V N 0.794 120.737 119.914 0.049 0.000 3.647 158 V HA 0.157 4.277 4.120 0.000 0.000 0.279 158 V C 2.187 178.313 176.094 0.054 0.000 1.314 158 V CA 1.619 63.958 62.300 0.065 0.000 1.125 158 V CB 0.522 32.379 31.823 0.057 0.000 0.907 158 V HN 1.456 nan 8.190 nan 0.000 0.434 159 V N -3.973 115.962 119.914 0.035 0.000 3.528 159 V HA 0.395 4.515 4.120 0.000 0.000 0.294 159 V C 0.995 177.090 176.094 0.002 0.000 1.404 159 V CA 0.336 62.647 62.300 0.018 0.000 1.065 159 V CB -0.039 31.790 31.823 0.011 0.000 0.904 159 V HN 0.429 nan 8.190 nan 0.000 0.435 160 N N 0.498 119.198 118.700 0.000 0.000 2.328 160 N HA 0.434 5.174 4.740 0.000 0.000 0.247 160 N C 1.242 176.722 175.510 -0.051 0.000 1.165 160 N CA 0.064 53.091 53.050 -0.039 0.000 0.873 160 N CB 0.709 39.160 38.487 -0.059 0.000 1.125 160 N HN 0.481 nan 8.380 nan 0.000 0.513 161 I N 0.257 120.825 120.570 -0.004 0.000 2.264 161 I HA -0.205 3.965 4.170 0.000 0.000 0.248 161 I C 1.988 178.078 176.117 -0.046 0.000 1.111 161 I CA 1.074 62.381 61.300 0.011 0.000 1.382 161 I CB -0.104 37.924 38.000 0.047 0.000 1.060 161 I HN 0.079 nan 8.210 nan 0.000 0.418 162 A N -0.114 122.669 122.820 -0.062 0.000 2.238 162 A HA -0.083 4.237 4.320 0.000 0.000 0.208 162 A C 2.131 179.684 177.584 -0.053 0.000 1.177 162 A CA 0.344 52.349 52.037 -0.054 0.000 0.804 162 A CB -0.527 18.423 19.000 -0.085 0.000 0.823 162 A HN 0.434 nan 8.150 nan 0.000 0.482 163 E N -0.702 119.393 120.200 -0.175 0.000 2.086 163 E HA -0.241 4.109 4.350 0.000 0.000 0.200 163 E C 0.470 176.922 176.600 -0.248 0.000 1.012 163 E CA 1.689 57.908 56.400 -0.303 0.000 0.812 163 E CB -0.160 29.190 29.700 -0.583 0.000 0.743 163 E HN 0.754 nan 8.360 nan 0.000 0.453 164 Y N -1.329 118.930 120.300 -0.069 0.000 2.524 164 Y HA 0.187 4.737 4.550 0.000 0.000 0.266 164 Y C -0.067 175.771 175.900 -0.103 0.000 1.180 164 Y CA -0.769 57.256 58.100 -0.126 0.000 1.244 164 Y CB -0.293 37.986 38.460 -0.302 0.000 1.125 164 Y HN -0.015 nan 8.280 nan 0.000 0.524 165 F N 2.223 122.148 119.950 -0.042 0.000 2.572 165 F HA 0.277 4.804 4.527 0.000 0.000 0.370 165 F C -0.040 175.750 175.800 -0.017 0.000 1.103 165 F CA 0.298 58.264 58.000 -0.058 0.000 1.286 165 F CB 0.474 39.432 39.000 -0.069 0.000 1.105 165 F HN -0.002 nan 8.300 nan 0.000 0.583 166 D N 3.828 123.805 120.400 -0.705 0.000 2.764 166 D HA 0.256 4.896 4.640 0.000 0.000 0.227 166 D C -1.714 174.273 176.300 -0.521 0.000 1.347 166 D CA -0.201 53.576 54.000 -0.371 0.000 0.953 166 D CB 1.728 42.415 40.800 -0.187 0.000 1.476 166 D HN 0.498 nan 8.370 nan 0.000 0.585 167 S N 3.555 119.096 115.700 -0.265 0.000 2.546 167 S HA 0.606 5.076 4.470 0.000 0.000 0.272 167 S C -2.209 172.387 174.600 -0.007 0.000 1.140 167 S CA -1.080 57.049 58.200 -0.118 0.000 0.920 167 S CB 1.898 65.111 63.200 0.021 0.000 1.083 167 S HN 0.274 nan 8.310 nan 0.000 0.476 168 P HA 0.146 nan 4.420 nan 0.000 0.236 168 P C 0.616 177.858 177.300 -0.095 0.000 1.177 168 P CA 0.476 63.549 63.100 -0.045 0.000 0.773 168 P CB 0.251 31.920 31.700 -0.052 0.000 0.878 169 K N -1.226 119.067 120.400 -0.177 0.000 2.313 169 K HA 0.198 4.518 4.320 0.000 0.000 0.197 169 K C 0.295 176.490 176.600 -0.674 0.000 1.061 169 K CA 0.552 56.536 56.287 -0.504 0.000 0.980 169 K CB 0.358 32.388 32.500 -0.783 0.000 0.888 169 K HN 0.188 nan 8.250 nan 0.000 0.502 170 F N 0.860 120.931 119.950 0.202 0.000 2.576 170 F HA 0.308 4.835 4.527 0.000 0.000 0.313 170 F C -0.211 175.786 175.800 0.327 0.000 1.078 170 F CA -1.348 56.834 58.000 0.304 0.000 0.921 170 F CB 1.344 40.614 39.000 0.450 0.000 1.232 170 F HN -0.266 nan 8.300 nan 0.000 0.459 171 D N 2.350 123.007 120.400 0.429 0.000 2.274 171 D HA 0.275 4.915 4.640 0.000 0.000 0.239 171 D C -0.820 175.576 176.300 0.159 0.000 1.104 171 D CA -0.314 53.842 54.000 0.260 0.000 0.840 171 D CB 2.158 43.050 40.800 0.154 0.000 1.100 171 D HN 0.290 nan 8.370 nan 0.000 0.477 172 L N 3.808 124.939 121.223 -0.154 0.000 2.278 172 L HA 0.163 4.503 4.340 0.000 0.000 0.287 172 L C 0.680 177.471 176.870 -0.132 0.000 1.072 172 L CA 0.079 54.700 54.840 -0.365 0.000 0.819 172 L CB 0.487 41.840 42.059 -1.177 0.000 1.176 172 L HN 0.419 nan 8.230 nan 0.000 0.435 173 L N 3.053 124.271 121.223 -0.009 0.000 2.102 173 L HA 0.161 4.501 4.340 0.000 0.000 0.202 173 L C 0.698 177.566 176.870 -0.003 0.000 1.076 173 L CA 0.766 55.610 54.840 0.006 0.000 0.761 173 L CB -0.433 41.642 42.059 0.028 0.000 0.921 173 L HN 0.828 nan 8.230 nan 0.000 0.444 174 S N -1.622 114.088 115.700 0.016 0.000 2.587 174 S HA 0.809 5.279 4.470 0.000 0.000 0.269 174 S C -1.087 173.548 174.600 0.059 0.000 1.154 174 S CA -0.402 57.810 58.200 0.020 0.000 0.824 174 S CB 2.399 65.615 63.200 0.026 0.000 1.118 174 S HN 0.145 nan 8.310 nan 0.000 0.462 175 A N 0.892 123.741 122.820 0.047 0.000 2.512 175 A HA 0.862 5.182 4.320 0.000 0.000 0.294 175 A C -0.330 177.288 177.584 0.056 0.000 1.054 175 A CA -0.156 51.929 52.037 0.079 0.000 0.756 175 A CB 0.979 19.996 19.000 0.028 0.000 1.293 175 A HN 1.946 nan 8.150 nan 0.000 0.395 176 T N -0.764 113.831 114.554 0.068 0.000 2.804 176 T HA 0.833 5.183 4.350 0.000 0.000 0.290 176 T C -0.679 174.060 174.700 0.066 0.000 1.099 176 T CA -0.492 61.643 62.100 0.058 0.000 1.011 176 T CB 1.700 70.594 68.868 0.043 0.000 1.291 176 T HN 1.431 nan 8.240 nan 0.000 0.523 177 Q N -0.161 119.683 119.800 0.074 0.000 2.421 177 Q HA 0.729 5.069 4.340 0.000 0.000 0.280 177 Q C -1.419 174.623 176.000 0.070 0.000 1.085 177 Q CA -0.948 54.903 55.803 0.080 0.000 0.807 177 Q CB 2.201 31.028 28.738 0.148 0.000 1.405 177 Q HN 0.761 nan 8.270 nan 0.000 0.419 178 S N 1.813 117.549 115.700 0.060 0.000 2.536 178 S HA 0.563 5.033 4.470 0.000 0.000 0.287 178 S C -1.538 173.099 174.600 0.061 0.000 1.101 178 S CA -0.784 57.447 58.200 0.051 0.000 0.950 178 S CB 1.558 64.775 63.200 0.030 0.000 1.056 178 S HN 0.647 nan 8.310 nan 0.000 0.481 179 L N 4.913 126.172 121.223 0.061 0.000 2.289 179 L HA 0.674 5.014 4.340 0.000 0.000 0.285 179 L C -0.713 176.183 176.870 0.044 0.000 1.049 179 L CA 0.154 55.034 54.840 0.066 0.000 0.804 179 L CB 0.742 42.844 42.059 0.071 0.000 1.195 179 L HN 0.778 nan 8.230 nan 0.000 0.428 180 N N 4.334 123.059 118.700 0.041 0.000 2.571 180 N HA 0.613 5.353 4.740 0.000 0.000 0.273 180 N C -1.484 174.044 175.510 0.028 0.000 1.340 180 N CA -0.847 52.216 53.050 0.021 0.000 0.789 180 N CB 2.145 40.633 38.487 0.002 0.000 1.514 180 N HN 0.599 nan 8.380 nan 0.000 0.499 181 R N -0.156 120.353 120.500 0.015 0.000 2.673 181 R HA 0.570 4.910 4.340 0.000 0.000 0.281 181 R C -1.239 175.051 176.300 -0.017 0.000 0.991 181 R CA -0.921 55.194 56.100 0.026 0.000 0.896 181 R CB 1.956 32.279 30.300 0.038 0.000 1.201 181 R HN 0.289 nan 8.270 nan 0.000 0.457 182 K N 1.609 121.995 120.400 -0.024 0.000 2.375 182 K HA 0.351 4.671 4.320 0.000 0.000 0.249 182 K C -0.893 175.586 176.600 -0.202 0.000 0.942 182 K CA -1.161 55.008 56.287 -0.196 0.000 0.806 182 K CB 2.274 34.516 32.500 -0.429 0.000 1.227 182 K HN 0.344 nan 8.250 nan 0.000 0.430 183 K N 2.320 122.569 120.400 -0.252 0.000 2.276 183 K HA 0.249 4.569 4.320 0.000 0.000 0.285 183 K C -0.872 175.519 176.600 -0.348 0.000 1.062 183 K CA -0.161 56.030 56.287 -0.161 0.000 0.918 183 K CB -0.012 32.431 32.500 -0.095 0.000 1.055 183 K HN 0.402 nan 8.250 nan 0.000 0.477 184 Y N 0.450 120.747 120.300 -0.004 0.000 2.496 184 Y HA 0.140 4.690 4.550 0.000 0.000 0.331 184 Y C 1.878 177.746 175.900 -0.053 0.000 1.140 184 Y CA -0.079 57.975 58.100 -0.077 0.000 1.166 184 Y CB 1.727 40.050 38.460 -0.228 0.000 1.249 184 Y HN 0.657 nan 8.280 nan 0.000 0.479 185 S N 0.465 116.231 115.700 0.109 0.000 2.359 185 S HA -0.234 4.236 4.470 0.000 0.000 0.224 185 S C 2.140 176.761 174.600 0.034 0.000 1.035 185 S CA 2.079 60.308 58.200 0.048 0.000 1.018 185 S CB -0.634 62.588 63.200 0.037 0.000 0.876 185 S HN 0.954 nan 8.310 nan 0.000 0.448 186 C N 0.945 120.252 119.300 0.013 0.000 2.411 186 C HA 0.171 4.631 4.460 0.000 0.000 0.279 186 C C 1.255 176.262 174.990 0.028 0.000 1.288 186 C CA -0.828 58.183 59.018 -0.011 0.000 1.764 186 C CB -2.076 25.611 27.740 -0.088 0.000 1.974 186 C HN 0.605 nan 8.230 nan 0.000 0.498 187 C N -0.470 118.876 119.300 0.076 0.000 2.994 187 C HA 0.458 4.918 4.460 0.000 0.000 0.304 187 C C 1.294 176.348 174.990 0.108 0.000 1.273 187 C CA -0.481 58.605 59.018 0.114 0.000 1.537 187 C CB 1.673 29.551 27.740 0.230 0.000 2.001 187 C HN 0.564 nan 8.230 nan 0.000 0.471 188 E N 0.719 120.965 120.200 0.078 0.000 2.076 188 E HA -0.063 4.287 4.350 0.000 0.000 0.190 188 E C 0.427 177.063 176.600 0.060 0.000 0.979 188 E CA 0.894 57.327 56.400 0.054 0.000 0.807 188 E CB 0.127 29.846 29.700 0.031 0.000 0.761 188 E HN 0.621 nan 8.360 nan 0.000 0.454 189 N N 0.614 119.350 118.700 0.060 0.000 2.483 189 N HA 0.115 4.855 4.740 0.000 0.000 0.269 189 N C 0.045 175.613 175.510 0.097 0.000 1.209 189 N CA 0.203 53.273 53.050 0.033 0.000 0.969 189 N CB 0.780 39.245 38.487 -0.038 0.000 1.173 189 N HN 0.061 nan 8.380 nan 0.000 0.475 190 M N 0.802 120.441 119.600 0.064 0.000 2.227 190 M HA 0.236 4.716 4.480 0.000 0.000 0.316 190 M C -0.731 175.633 176.300 0.107 0.000 1.144 190 M CA -0.093 55.295 55.300 0.146 0.000 1.121 190 M CB 0.407 33.050 32.600 0.072 0.000 1.440 190 M HN 0.344 nan 8.290 nan 0.000 0.473 191 Y N 0.011 120.387 120.300 0.126 0.000 2.377 191 Y HA 0.269 4.819 4.550 0.000 0.000 0.339 191 Y C -0.226 175.724 175.900 0.083 0.000 1.011 191 Y CA -0.989 57.180 58.100 0.114 0.000 1.093 191 Y CB 1.014 39.558 38.460 0.140 0.000 1.201 191 Y HN 0.531 nan 8.280 nan 0.000 0.455 192 D N 2.129 122.632 120.400 0.173 0.000 2.345 192 D HA 0.255 4.895 4.640 0.000 0.000 0.247 192 D C -0.692 175.680 176.300 0.121 0.000 1.108 192 D CA 0.043 54.130 54.000 0.144 0.000 0.894 192 D CB 0.940 41.843 40.800 0.171 0.000 1.203 192 D HN 0.644 nan 8.370 nan 0.000 0.430 193 D N -0.793 119.650 120.400 0.072 0.000 2.645 193 D HA 0.540 5.180 4.640 0.000 0.000 0.228 193 D C -0.889 175.459 176.300 0.080 0.000 1.148 193 D CA -0.712 53.313 54.000 0.041 0.000 0.860 193 D CB 1.178 41.921 40.800 -0.096 0.000 1.548 193 D HN 0.196 nan 8.370 nan 0.000 0.460 194 I N 0.474 121.115 120.570 0.118 0.000 2.404 194 I HA 0.322 4.492 4.170 0.000 0.000 0.293 194 I C -0.420 175.734 176.117 0.062 0.000 0.992 194 I CA -0.839 60.540 61.300 0.132 0.000 1.149 194 I CB 1.870 40.028 38.000 0.263 0.000 1.315 194 I HN 0.510 nan 8.210 nan 0.000 0.446 195 E N 6.913 127.130 120.200 0.029 0.000 2.129 195 E HA 0.475 4.825 4.350 0.000 0.000 0.268 195 E C -1.142 175.437 176.600 -0.036 0.000 0.900 195 E CA -0.589 55.800 56.400 -0.018 0.000 0.755 195 E CB 1.188 30.880 29.700 -0.014 0.000 1.117 195 E HN 0.452 nan 8.360 nan 0.000 0.410 196 I N 3.909 124.419 120.570 -0.100 0.000 2.371 196 I HA 0.205 4.375 4.170 0.000 0.000 0.290 196 I C -0.146 175.972 176.117 0.002 0.000 1.028 196 I CA -0.185 61.074 61.300 -0.068 0.000 1.345 196 I CB 1.622 39.520 38.000 -0.171 0.000 1.407 196 I HN 0.462 nan 8.210 nan 0.000 0.501 197 T N 7.074 121.655 114.554 0.045 0.000 2.792 197 T HA 0.630 4.980 4.350 0.000 0.000 0.280 197 T C -0.632 174.144 174.700 0.127 0.000 0.990 197 T CA -0.411 61.699 62.100 0.017 0.000 0.960 197 T CB 0.780 69.640 68.868 -0.014 0.000 0.939 197 T HN 0.387 nan 8.240 nan 0.000 0.439 198 F N 0.654 120.599 119.950 -0.010 0.000 2.599 198 F HA 0.932 5.459 4.527 0.000 0.000 0.311 198 F C -0.795 175.046 175.800 0.069 0.000 1.076 198 F CA -1.759 56.244 58.000 0.004 0.000 0.937 198 F CB 1.059 40.040 39.000 -0.033 0.000 1.282 198 F HN 0.599 nan 8.300 nan 0.000 0.460 199 A N 2.760 125.694 122.820 0.190 0.000 2.342 199 A HA 0.879 5.199 4.320 0.000 0.000 0.323 199 A C -1.518 176.250 177.584 0.306 0.000 1.125 199 A CA -0.580 51.539 52.037 0.138 0.000 0.785 199 A CB 0.808 19.833 19.000 0.042 0.000 1.221 199 A HN 1.213 nan 8.150 nan 0.000 0.463 200 F N 0.642 120.625 119.950 0.054 0.000 2.662 200 F HA 0.905 5.432 4.527 0.000 0.000 0.312 200 F C -0.544 175.305 175.800 0.082 0.000 1.113 200 F CA -1.118 56.928 58.000 0.076 0.000 0.951 200 F CB 1.375 40.451 39.000 0.127 0.000 1.344 200 F HN 0.828 nan 8.300 nan 0.000 0.462 201 R N 0.977 121.496 120.500 0.033 0.000 2.799 201 R HA 0.611 4.951 4.340 0.000 0.000 0.270 201 R C -1.655 174.795 176.300 0.250 0.000 1.010 201 R CA -1.315 54.753 56.100 -0.054 0.000 0.916 201 R CB 1.771 32.055 30.300 -0.027 0.000 1.228 201 R HN 0.684 nan 8.270 nan 0.000 0.469 202 K N 1.498 122.016 120.400 0.197 0.000 2.295 202 K HA 0.152 4.472 4.320 0.000 0.000 0.270 202 K C -0.194 176.453 176.600 0.079 0.000 1.011 202 K CA -0.296 56.104 56.287 0.189 0.000 0.953 202 K CB 0.678 33.239 32.500 0.102 0.000 0.956 202 K HN 0.352 nan 8.250 nan 0.000 0.477 203 K N 0.000 120.404 120.400 0.007 0.000 2.780 203 K HA 0.000 4.320 4.320 0.000 0.000 0.191 203 K CA 0.000 56.291 56.287 0.007 0.000 0.838 203 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543