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 1q23_1_E DATA FIRST_RESID 3 DATA SEQUENCE KKITGYTTVD ISQWHRKEHF EAFQSVAQCT YNQTVQLDIT AFLKTVKKNK DATA SEQUENCE HKFYPAFIHI LARLMNAHPE FRMAMKDGEL VIWDSVHPCY TVFHEQTETF DATA SEQUENCE SSLWSEYHDD FRQFLHIYSQ DVACYGENLA YFPKGFIENM FFVSANPWVS DATA SEQUENCE FTSFDLNVAN MDNFFAPVFT MGKYYTQGDK VLMPLAIQVH HAVCDGFHVG DATA SEQUENCE RMLNELQQYC DEWQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.626 176.600 0.044 0.000 0.988 3 K CA 0.000 56.316 56.287 0.048 0.000 0.838 3 K CB 0.000 32.520 32.500 0.033 0.000 1.064 4 K N 1.237 121.661 120.400 0.039 0.000 2.498 4 K HA 0.562 4.881 4.320 -0.000 0.000 0.254 4 K C -0.608 176.001 176.600 0.016 0.000 0.933 4 K CA -0.814 55.496 56.287 0.038 0.000 0.806 4 K CB 2.415 34.951 32.500 0.060 0.000 1.301 4 K HN 0.498 nan 8.250 nan 0.000 0.432 5 I N 1.738 122.322 120.570 0.024 0.000 2.525 5 I HA 0.226 4.396 4.170 -0.000 0.000 0.301 5 I C 0.218 176.370 176.117 0.057 0.000 0.992 5 I CA -0.593 60.718 61.300 0.018 0.000 1.162 5 I CB 2.245 40.262 38.000 0.029 0.000 1.332 5 I HN 0.656 nan 8.210 nan 0.000 0.458 6 T N 2.451 117.050 114.554 0.074 0.000 2.918 6 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 6 T C 0.407 175.227 174.700 0.200 0.000 1.001 6 T CA -0.729 61.451 62.100 0.133 0.000 1.041 6 T CB 1.558 70.524 68.868 0.163 0.000 1.028 6 T HN 0.716 nan 8.240 nan 0.000 0.511 7 G N 0.015 108.903 108.800 0.147 0.000 2.553 7 G HA2 0.590 4.549 3.960 -0.000 0.000 0.278 7 G HA3 0.590 4.549 3.960 -0.000 0.000 0.278 7 G C -1.075 174.000 174.900 0.291 0.000 1.349 7 G CA -0.721 44.430 45.100 0.085 0.000 1.037 7 G HN 0.950 nan 8.290 nan 0.000 0.508 8 Y N -3.897 116.468 120.300 0.108 0.000 2.779 8 Y HA 0.692 5.241 4.550 -0.000 0.000 0.340 8 Y C -0.729 175.144 175.900 -0.044 0.000 1.252 8 Y CA -1.055 57.076 58.100 0.051 0.000 1.072 8 Y CB 1.273 39.747 38.460 0.023 0.000 1.343 8 Y HN 0.722 nan 8.280 nan 0.000 0.450 9 T N 0.827 115.453 114.554 0.120 0.000 2.928 9 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 9 T C -1.014 173.671 174.700 -0.025 0.000 1.000 9 T CA -0.356 61.736 62.100 -0.013 0.000 0.989 9 T CB 1.072 69.902 68.868 -0.065 0.000 1.005 9 T HN 0.892 nan 8.240 nan 0.000 0.442 10 T N 4.075 118.612 114.554 -0.028 0.000 2.902 10 T HA 0.258 4.607 4.350 -0.000 0.000 0.301 10 T C 0.240 174.832 174.700 -0.181 0.000 1.012 10 T CA -0.005 62.049 62.100 -0.077 0.000 1.151 10 T CB 0.145 68.986 68.868 -0.044 0.000 0.946 10 T HN 0.508 nan 8.240 nan 0.000 0.542 11 V N 4.751 124.499 119.914 -0.277 0.000 2.530 11 V HA 0.146 4.266 4.120 -0.000 0.000 0.282 11 V C 0.504 176.417 176.094 -0.302 0.000 1.048 11 V CA -0.592 61.467 62.300 -0.403 0.000 0.997 11 V CB 1.417 32.837 31.823 -0.671 0.000 0.987 11 V HN 0.798 nan 8.190 nan 0.000 0.477 12 D N 4.305 124.549 120.400 -0.260 0.000 2.365 12 D HA 0.254 4.894 4.640 -0.000 0.000 0.237 12 D C 1.038 177.273 176.300 -0.109 0.000 1.190 12 D CA -0.169 53.739 54.000 -0.152 0.000 0.867 12 D CB 0.690 41.427 40.800 -0.106 0.000 1.050 12 D HN 0.385 nan 8.370 nan 0.000 0.491 13 I N 2.228 122.766 120.570 -0.054 0.000 2.252 13 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 13 I C 2.252 178.440 176.117 0.119 0.000 1.102 13 I CA 0.824 62.170 61.300 0.075 0.000 1.385 13 I CB -0.648 37.394 38.000 0.069 0.000 1.064 13 I HN 0.426 nan 8.210 nan 0.000 0.414 14 S N 0.730 116.461 115.700 0.052 0.000 2.400 14 S HA -0.217 4.253 4.470 -0.000 0.000 0.232 14 S C 1.843 176.460 174.600 0.028 0.000 1.025 14 S CA 0.992 59.216 58.200 0.040 0.000 0.993 14 S CB -0.345 62.866 63.200 0.018 0.000 0.808 14 S HN 0.427 nan 8.310 nan 0.000 0.478 15 Q N -0.767 119.039 119.800 0.010 0.000 2.432 15 Q HA 0.160 4.500 4.340 -0.000 0.000 0.205 15 Q C -0.189 175.789 176.000 -0.037 0.000 0.945 15 Q CA 0.110 55.893 55.803 -0.034 0.000 0.924 15 Q CB -0.216 28.486 28.738 -0.060 0.000 1.016 15 Q HN 0.747 nan 8.270 nan 0.000 0.503 16 W N 2.267 123.458 121.300 -0.181 0.000 2.388 16 W HA 0.108 4.768 4.660 -0.000 0.000 0.308 16 W C 0.860 177.306 176.519 -0.121 0.000 1.263 16 W CA -0.928 56.311 57.345 -0.178 0.000 1.286 16 W CB 0.275 29.651 29.460 -0.139 0.000 1.294 16 W HN 0.207 nan 8.180 nan 0.000 0.493 17 H N 3.916 123.079 119.070 0.154 0.000 2.466 17 H HA -0.148 4.407 4.556 -0.000 0.000 0.297 17 H C 1.361 176.566 175.328 -0.206 0.000 1.113 17 H CA 1.659 57.692 56.048 -0.025 0.000 1.273 17 H CB 0.195 29.958 29.762 0.002 0.000 1.371 17 H HN 0.377 nan 8.280 nan 0.000 0.528 18 R N 0.774 120.918 120.500 -0.593 0.000 2.426 18 R HA 0.051 4.390 4.340 -0.000 0.000 0.263 18 R C 1.933 177.888 176.300 -0.574 0.000 0.961 18 R CA -0.227 55.481 56.100 -0.653 0.000 1.086 18 R CB 0.447 30.011 30.300 -1.227 0.000 1.186 18 R HN 0.185 nan 8.270 nan 0.000 0.537 19 K N 2.007 122.217 120.400 -0.315 0.000 2.052 19 K HA -0.271 4.049 4.320 -0.000 0.000 0.215 19 K C 1.724 178.301 176.600 -0.037 0.000 1.053 19 K CA 1.884 58.143 56.287 -0.047 0.000 0.934 19 K CB 0.106 32.633 32.500 0.044 0.000 0.717 19 K HN 0.211 nan 8.250 nan 0.000 0.450 20 E N -0.865 119.269 120.200 -0.110 0.000 2.158 20 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 20 E C 1.740 178.094 176.600 -0.411 0.000 0.982 20 E CA 0.854 57.112 56.400 -0.236 0.000 0.823 20 E CB 0.062 29.595 29.700 -0.277 0.000 0.766 20 E HN 0.489 nan 8.360 nan 0.000 0.468 21 H N -0.366 118.541 119.070 -0.272 0.000 2.299 21 H HA -0.076 4.479 4.556 -0.000 0.000 0.302 21 H C 1.704 176.846 175.328 -0.309 0.000 1.078 21 H CA 1.600 57.400 56.048 -0.412 0.000 1.323 21 H CB -0.684 28.981 29.762 -0.161 0.000 1.381 21 H HN 0.181 nan 8.280 nan 0.000 0.498 22 F N 2.024 121.877 119.950 -0.161 0.000 2.115 22 F HA -0.260 4.266 4.527 -0.000 0.000 0.300 22 F C 1.989 177.792 175.800 0.005 0.000 1.092 22 F CA 1.725 59.701 58.000 -0.039 0.000 1.245 22 F CB 0.039 38.996 39.000 -0.071 0.000 0.995 22 F HN 0.208 nan 8.300 nan 0.000 0.481 23 E N 0.040 120.213 120.200 -0.044 0.000 2.112 23 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 23 E C 2.411 178.895 176.600 -0.194 0.000 0.979 23 E CA 0.733 57.073 56.400 -0.099 0.000 0.814 23 E CB -0.428 29.262 29.700 -0.018 0.000 0.762 23 E HN 0.499 nan 8.360 nan 0.000 0.460 24 A N 1.366 123.998 122.820 -0.314 0.000 1.865 24 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 24 A C 1.926 179.352 177.584 -0.264 0.000 1.191 24 A CA 1.248 53.049 52.037 -0.393 0.000 0.623 24 A CB -0.971 17.588 19.000 -0.735 0.000 0.826 24 A HN 0.223 nan 8.150 nan 0.000 0.444 25 F N -0.621 119.267 119.950 -0.104 0.000 2.604 25 F HA -0.080 4.446 4.527 -0.000 0.000 0.298 25 F C 2.505 178.307 175.800 0.004 0.000 1.131 25 F CA 0.437 58.415 58.000 -0.038 0.000 1.457 25 F CB 0.119 39.132 39.000 0.021 0.000 1.095 25 F HN 0.214 nan 8.300 nan 0.000 0.574 26 Q N 0.035 119.799 119.800 -0.060 0.000 2.432 26 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 26 Q C 1.493 177.491 176.000 -0.004 0.000 0.945 26 Q CA 1.049 56.791 55.803 -0.101 0.000 0.924 26 Q CB 0.279 28.771 28.738 -0.411 0.000 1.016 26 Q HN 0.507 nan 8.270 nan 0.000 0.503 27 S N -1.316 114.384 115.700 0.000 0.000 3.733 27 S HA 0.025 4.495 4.470 -0.000 0.000 0.178 27 S C 1.538 176.151 174.600 0.021 0.000 1.032 27 S CA 0.326 58.529 58.200 0.005 0.000 1.191 27 S CB -0.671 62.514 63.200 -0.025 0.000 1.657 27 S HN 0.012 nan 8.310 nan 0.000 0.863 28 V N 0.345 120.255 119.914 -0.007 0.000 2.719 28 V HA 0.511 4.631 4.120 -0.000 0.000 0.252 28 V C 1.860 177.970 176.094 0.026 0.000 1.065 28 V CA 1.245 63.546 62.300 0.002 0.000 1.086 28 V CB -1.114 30.697 31.823 -0.019 0.000 0.700 28 V HN 0.839 nan 8.190 nan 0.000 0.467 29 A N -0.162 122.681 122.820 0.039 0.000 2.577 29 A HA 0.313 4.632 4.320 -0.000 0.000 0.280 29 A C 0.960 178.693 177.584 0.249 0.000 1.331 29 A CA -0.252 51.861 52.037 0.127 0.000 0.935 29 A CB -0.538 18.516 19.000 0.090 0.000 1.082 29 A HN 0.669 nan 8.150 nan 0.000 0.525 30 Q N 0.490 120.389 119.800 0.165 0.000 2.364 30 Q HA 0.388 4.727 4.340 -0.000 0.000 0.267 30 Q C -0.413 175.632 176.000 0.076 0.000 0.999 30 Q CA 0.465 56.371 55.803 0.172 0.000 0.886 30 Q CB 0.418 29.242 28.738 0.143 0.000 1.243 30 Q HN 0.848 nan 8.270 nan 0.000 0.415 31 C N -0.073 119.196 119.300 -0.052 0.000 3.275 31 C HA 0.677 5.137 4.460 -0.000 0.000 0.345 31 C C -0.517 174.337 174.990 -0.228 0.000 1.257 31 C CA -0.976 57.994 59.018 -0.079 0.000 1.203 31 C CB 1.345 29.107 27.740 0.036 0.000 1.492 31 C HN 0.792 nan 8.230 nan 0.000 0.484 32 T N 0.669 115.160 114.554 -0.104 0.000 2.926 32 T HA 0.953 5.303 4.350 -0.000 0.000 0.289 32 T C -1.541 173.182 174.700 0.038 0.000 1.054 32 T CA -0.267 61.765 62.100 -0.113 0.000 1.015 32 T CB 1.478 70.318 68.868 -0.047 0.000 1.167 32 T HN 1.502 nan 8.240 nan 0.000 0.526 33 Y N -0.419 119.834 120.300 -0.079 0.000 2.558 33 Y HA 0.698 5.248 4.550 -0.000 0.000 0.333 33 Y C -1.342 174.532 175.900 -0.043 0.000 1.125 33 Y CA -1.324 56.734 58.100 -0.069 0.000 1.039 33 Y CB 0.605 38.999 38.460 -0.110 0.000 1.331 33 Y HN 0.508 nan 8.280 nan 0.000 0.456 34 N N 1.949 120.740 118.700 0.153 0.000 2.314 34 N HA 0.562 5.302 4.740 -0.000 0.000 0.304 34 N C -1.666 173.933 175.510 0.149 0.000 1.073 34 N CA -1.065 52.042 53.050 0.095 0.000 0.822 34 N CB 2.035 40.568 38.487 0.076 0.000 1.280 34 N HN 0.612 nan 8.380 nan 0.000 0.489 35 Q N 0.635 120.515 119.800 0.133 0.000 2.331 35 Q HA 0.503 4.843 4.340 -0.000 0.000 0.272 35 Q C -1.174 174.920 176.000 0.157 0.000 1.062 35 Q CA -0.789 55.097 55.803 0.138 0.000 0.806 35 Q CB 2.465 31.283 28.738 0.134 0.000 1.312 35 Q HN 0.470 nan 8.270 nan 0.000 0.431 36 T N 1.156 115.819 114.554 0.181 0.000 2.856 36 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 36 T C -0.742 174.074 174.700 0.193 0.000 1.008 36 T CA -0.504 61.745 62.100 0.249 0.000 0.997 36 T CB 1.774 70.842 68.868 0.332 0.000 0.992 36 T HN 0.271 nan 8.240 nan 0.000 0.454 37 V N 2.556 122.583 119.914 0.189 0.000 2.962 37 V HA 0.402 4.521 4.120 -0.000 0.000 0.313 37 V C -1.086 175.081 176.094 0.122 0.000 1.099 37 V CA -0.907 61.473 62.300 0.134 0.000 0.971 37 V CB 2.382 34.275 31.823 0.116 0.000 1.028 37 V HN 0.723 nan 8.190 nan 0.000 0.430 38 Q N 4.062 123.922 119.800 0.099 0.000 2.441 38 Q HA 0.389 4.729 4.340 -0.000 0.000 0.234 38 Q C -0.463 175.561 176.000 0.041 0.000 1.078 38 Q CA -0.006 55.847 55.803 0.085 0.000 0.907 38 Q CB 1.124 29.936 28.738 0.124 0.000 1.269 38 Q HN 0.564 nan 8.270 nan 0.000 0.502 39 L N 2.260 123.503 121.223 0.033 0.000 2.426 39 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 39 L C 0.313 177.179 176.870 -0.007 0.000 1.169 39 L CA -0.121 54.739 54.840 0.033 0.000 0.836 39 L CB 0.828 42.920 42.059 0.056 0.000 1.112 39 L HN 0.461 nan 8.230 nan 0.000 0.465 40 D N 5.041 125.441 120.400 -0.000 0.000 2.365 40 D HA 0.143 4.783 4.640 -0.000 0.000 0.237 40 D C 0.571 176.881 176.300 0.017 0.000 1.190 40 D CA -0.269 53.720 54.000 -0.019 0.000 0.867 40 D CB 0.683 41.478 40.800 -0.008 0.000 1.050 40 D HN 0.454 nan 8.370 nan 0.000 0.491 41 I N 0.628 121.204 120.570 0.009 0.000 3.914 41 I HA 0.145 4.315 4.170 -0.000 0.000 0.333 41 I C 1.291 177.458 176.117 0.083 0.000 1.449 41 I CA -0.564 60.804 61.300 0.112 0.000 1.135 41 I CB 0.138 38.243 38.000 0.175 0.000 1.073 41 I HN 0.029 nan 8.210 nan 0.000 0.401 42 T N 1.964 116.522 114.554 0.007 0.000 2.570 42 T HA -0.300 4.050 4.350 -0.000 0.000 0.266 42 T C 2.153 176.870 174.700 0.029 0.000 1.071 42 T CA 2.479 64.569 62.100 -0.016 0.000 1.172 42 T CB -0.331 68.525 68.868 -0.019 0.000 0.864 42 T HN 0.629 nan 8.240 nan 0.000 0.421 43 A N 0.651 123.514 122.820 0.071 0.000 1.933 43 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 43 A C 2.058 179.739 177.584 0.162 0.000 1.175 43 A CA 1.454 53.547 52.037 0.094 0.000 0.628 43 A CB -0.914 18.146 19.000 0.100 0.000 0.814 43 A HN 0.484 nan 8.150 nan 0.000 0.444 44 F N 0.248 120.239 119.950 0.070 0.000 2.113 44 F HA -0.085 4.441 4.527 -0.000 0.000 0.297 44 F C 1.875 177.751 175.800 0.127 0.000 1.103 44 F CA 1.469 59.544 58.000 0.124 0.000 1.248 44 F CB -0.289 38.768 39.000 0.096 0.000 0.999 44 F HN 0.177 nan 8.300 nan 0.000 0.475 45 L N 0.235 121.489 121.223 0.050 0.000 2.079 45 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 45 L C 2.297 179.120 176.870 -0.078 0.000 1.081 45 L CA 1.776 56.592 54.840 -0.040 0.000 0.752 45 L CB -0.480 41.516 42.059 -0.105 0.000 0.896 45 L HN 0.201 nan 8.230 nan 0.000 0.433 46 K N -1.059 119.311 120.400 -0.048 0.000 2.025 46 K HA -0.138 4.181 4.320 -0.000 0.000 0.207 46 K C 1.915 178.471 176.600 -0.074 0.000 1.049 46 K CA 1.922 58.179 56.287 -0.050 0.000 0.933 46 K CB -0.252 32.228 32.500 -0.032 0.000 0.714 46 K HN 0.295 nan 8.250 nan 0.000 0.438 47 T N 1.053 115.560 114.554 -0.077 0.000 2.607 47 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 47 T C 1.969 176.576 174.700 -0.155 0.000 1.049 47 T CA 1.629 63.656 62.100 -0.122 0.000 1.162 47 T CB -0.409 68.423 68.868 -0.060 0.000 0.863 47 T HN -0.069 nan 8.240 nan 0.000 0.424 48 V N 1.458 121.274 119.914 -0.163 0.000 2.231 48 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 48 V C 2.469 178.534 176.094 -0.049 0.000 1.058 48 V CA 2.048 64.298 62.300 -0.084 0.000 1.022 48 V CB -0.605 31.070 31.823 -0.248 0.000 0.640 48 V HN 0.469 nan 8.190 nan 0.000 0.445 49 K N -0.162 120.213 120.400 -0.043 0.000 2.000 49 K HA -0.290 4.030 4.320 -0.000 0.000 0.218 49 K C 2.228 178.782 176.600 -0.077 0.000 1.053 49 K CA 2.290 58.556 56.287 -0.035 0.000 0.946 49 K CB -0.420 32.066 32.500 -0.023 0.000 0.723 49 K HN 0.343 nan 8.250 nan 0.000 0.446 50 K N 0.865 121.209 120.400 -0.094 0.000 2.049 50 K HA -0.223 4.097 4.320 -0.000 0.000 0.219 50 K C 1.197 177.706 176.600 -0.152 0.000 1.056 50 K CA 2.137 58.359 56.287 -0.110 0.000 0.946 50 K CB -0.152 32.278 32.500 -0.116 0.000 0.723 50 K HN 0.236 nan 8.250 nan 0.000 0.453 51 N N 1.114 119.674 118.700 -0.233 0.000 2.421 51 N HA -0.028 4.712 4.740 -0.000 0.000 0.201 51 N C -0.666 174.582 175.510 -0.437 0.000 1.198 51 N CA 0.273 53.101 53.050 -0.370 0.000 0.838 51 N CB 0.325 38.468 38.487 -0.573 0.000 1.011 51 N HN 0.190 nan 8.380 nan 0.000 0.463 52 K N 1.244 121.511 120.400 -0.222 0.000 3.311 52 K HA -0.186 4.134 4.320 -0.000 0.000 0.270 52 K C -0.674 175.890 176.600 -0.060 0.000 0.927 52 K CA 0.667 56.889 56.287 -0.108 0.000 0.706 52 K CB -0.992 31.469 32.500 -0.064 0.000 1.418 52 K HN 0.370 nan 8.250 nan 0.000 0.459 53 H N 0.754 119.883 119.070 0.099 0.000 2.508 53 H HA 0.268 4.824 4.556 -0.000 0.000 0.344 53 H C 0.527 175.960 175.328 0.175 0.000 1.192 53 H CA -0.554 55.600 56.048 0.176 0.000 1.290 53 H CB 0.945 30.855 29.762 0.246 0.000 1.571 53 H HN -0.043 nan 8.280 nan 0.000 0.555 54 K N 2.038 122.660 120.400 0.370 0.000 2.379 54 K HA -0.034 4.286 4.320 -0.000 0.000 0.284 54 K C 1.017 177.806 176.600 0.316 0.000 1.044 54 K CA -0.030 56.442 56.287 0.307 0.000 0.974 54 K CB 0.557 33.227 32.500 0.283 0.000 0.962 54 K HN 0.493 nan 8.250 nan 0.000 0.474 55 F N 2.947 123.004 119.950 0.178 0.000 2.091 55 F HA -0.357 4.170 4.527 -0.000 0.000 0.299 55 F C 2.086 178.056 175.800 0.284 0.000 1.103 55 F CA 1.782 59.895 58.000 0.189 0.000 1.228 55 F CB -0.165 38.952 39.000 0.194 0.000 0.984 55 F HN 0.649 nan 8.300 nan 0.000 0.477 56 Y N 1.937 122.438 120.300 0.335 0.000 2.114 56 Y HA -0.072 4.478 4.550 -0.000 0.000 0.284 56 Y C -0.647 175.240 175.900 -0.020 0.000 1.143 56 Y CA 1.085 59.314 58.100 0.215 0.000 1.135 56 Y CB -2.119 36.448 38.460 0.178 0.000 0.980 56 Y HN 0.034 nan 8.280 nan 0.000 0.499 57 P HA -0.123 nan 4.420 nan 0.000 0.218 57 P C 1.316 178.590 177.300 -0.043 0.000 1.149 57 P CA 2.112 64.879 63.100 -0.555 0.000 0.817 57 P CB -0.231 30.849 31.700 -1.034 0.000 0.785 58 A N -0.225 122.584 122.820 -0.019 0.000 1.883 58 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 58 A C 2.165 179.603 177.584 -0.243 0.000 1.186 58 A CA 1.459 53.330 52.037 -0.277 0.000 0.624 58 A CB -1.840 16.954 19.000 -0.342 0.000 0.822 58 A HN 0.114 nan 8.150 nan 0.000 0.444 59 F N 0.351 120.153 119.950 -0.247 0.000 2.113 59 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 59 F C 2.035 177.621 175.800 -0.356 0.000 1.103 59 F CA 1.427 59.171 58.000 -0.426 0.000 1.248 59 F CB -0.260 38.540 39.000 -0.335 0.000 0.999 59 F HN 0.164 nan 8.300 nan 0.000 0.475 60 I N -0.566 119.897 120.570 -0.177 0.000 2.151 60 I HA -0.409 3.761 4.170 -0.000 0.000 0.243 60 I C 2.662 178.608 176.117 -0.284 0.000 1.080 60 I CA 1.857 63.026 61.300 -0.219 0.000 1.339 60 I CB -0.822 37.036 38.000 -0.238 0.000 1.039 60 I HN 0.273 nan 8.210 nan 0.000 0.409 61 H N 1.372 120.212 119.070 -0.383 0.000 2.289 61 H HA -0.210 4.346 4.556 -0.000 0.000 0.296 61 H C 2.423 177.512 175.328 -0.398 0.000 1.091 61 H CA 2.234 57.997 56.048 -0.475 0.000 1.274 61 H CB -0.005 29.606 29.762 -0.252 0.000 1.364 61 H HN 0.278 nan 8.280 nan 0.000 0.490 62 I N 0.739 120.941 120.570 -0.614 0.000 2.127 62 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 62 I C 2.737 178.464 176.117 -0.651 0.000 1.075 62 I CA 1.151 62.067 61.300 -0.640 0.000 1.334 62 I CB -0.434 37.047 38.000 -0.865 0.000 1.040 62 I HN 0.249 nan 8.210 nan 0.000 0.405 63 L N 0.782 121.519 121.223 -0.810 0.000 2.013 63 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 63 L C 2.820 179.323 176.870 -0.613 0.000 1.073 63 L CA 1.711 56.081 54.840 -0.785 0.000 0.753 63 L CB -0.939 40.596 42.059 -0.872 0.000 0.890 63 L HN 0.251 nan 8.230 nan 0.000 0.432 64 A N -0.227 122.372 122.820 -0.368 0.000 1.969 64 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 64 A C 2.433 179.645 177.584 -0.621 0.000 1.169 64 A CA 1.144 52.975 52.037 -0.343 0.000 0.635 64 A CB -0.399 18.555 19.000 -0.077 0.000 0.810 64 A HN 0.331 nan 8.150 nan 0.000 0.445 65 R N -0.544 119.681 120.500 -0.459 0.000 2.075 65 R HA -0.011 4.328 4.340 -0.000 0.000 0.232 65 R C 2.003 178.137 176.300 -0.277 0.000 1.126 65 R CA 1.280 57.203 56.100 -0.295 0.000 0.963 65 R CB -0.539 29.689 30.300 -0.120 0.000 0.858 65 R HN 0.493 nan 8.270 nan 0.000 0.435 66 L N 0.195 121.217 121.223 -0.335 0.000 2.017 66 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 66 L C 2.539 179.215 176.870 -0.324 0.000 1.073 66 L CA 1.096 55.741 54.840 -0.325 0.000 0.745 66 L CB -0.363 41.415 42.059 -0.469 0.000 0.894 66 L HN 0.171 nan 8.230 nan 0.000 0.432 67 M N -0.579 118.687 119.600 -0.557 0.000 2.159 67 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 67 M C 1.690 177.825 176.300 -0.276 0.000 1.063 67 M CA 1.507 56.499 55.300 -0.513 0.000 1.110 67 M CB -1.329 30.676 32.600 -0.991 0.000 1.374 67 M HN 0.278 nan 8.290 nan 0.000 0.411 68 N N 0.057 118.506 118.700 -0.418 0.000 2.449 68 N HA 0.117 4.857 4.740 -0.000 0.000 0.191 68 N C 1.148 176.525 175.510 -0.222 0.000 1.161 68 N CA 0.603 53.445 53.050 -0.346 0.000 0.863 68 N CB 0.279 38.386 38.487 -0.632 0.000 0.980 68 N HN 0.309 nan 8.380 nan 0.000 0.458 69 A N -0.282 122.400 122.820 -0.231 0.000 2.252 69 A HA 0.088 4.408 4.320 -0.000 0.000 0.213 69 A C 0.104 177.377 177.584 -0.518 0.000 1.188 69 A CA 0.344 52.171 52.037 -0.349 0.000 0.863 69 A CB 0.238 19.002 19.000 -0.394 0.000 0.893 69 A HN 0.159 nan 8.150 nan 0.000 0.495 70 H N -0.399 118.705 119.070 0.055 0.000 2.906 70 H HA 0.233 4.789 4.556 -0.000 0.000 0.324 70 H C -2.151 173.174 175.328 -0.005 0.000 0.973 70 H CA -1.697 54.394 56.048 0.071 0.000 1.321 70 H CB 1.753 31.628 29.762 0.187 0.000 1.535 70 H HN 0.098 nan 8.280 nan 0.000 0.518 71 P HA -0.189 nan 4.420 nan 0.000 0.218 71 P C 1.274 178.478 177.300 -0.160 0.000 1.148 71 P CA 1.062 64.125 63.100 -0.062 0.000 0.822 71 P CB 0.433 32.079 31.700 -0.090 0.000 0.784 72 E N 0.301 120.337 120.200 -0.273 0.000 2.284 72 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 72 E C 1.183 177.436 176.600 -0.578 0.000 1.008 72 E CA 1.161 57.261 56.400 -0.499 0.000 0.829 72 E CB -1.295 27.951 29.700 -0.756 0.000 0.744 72 E HN 0.365 nan 8.360 nan 0.000 0.491 73 F N 0.520 120.431 119.950 -0.064 0.000 2.727 73 F HA 0.293 4.819 4.527 -0.000 0.000 0.302 73 F C 1.524 177.313 175.800 -0.018 0.000 1.097 73 F CA -0.203 57.756 58.000 -0.069 0.000 1.330 73 F CB 0.456 39.385 39.000 -0.118 0.000 1.084 73 F HN -0.164 nan 8.300 nan 0.000 0.578 74 R N -0.037 120.523 120.500 0.100 0.000 2.690 74 R HA 0.337 4.677 4.340 -0.000 0.000 0.419 74 R C -0.229 176.097 176.300 0.043 0.000 1.090 74 R CA -0.091 56.121 56.100 0.188 0.000 1.064 74 R CB 0.421 30.815 30.300 0.157 0.000 1.391 74 R HN 0.248 nan 8.270 nan 0.000 0.586 75 M N 0.709 120.304 119.600 -0.010 0.000 2.444 75 M HA 0.626 5.106 4.480 -0.000 0.000 0.319 75 M C -0.147 176.205 176.300 0.087 0.000 1.183 75 M CA -0.465 54.766 55.300 -0.115 0.000 1.032 75 M CB 1.930 34.408 32.600 -0.203 0.000 1.569 75 M HN 0.154 nan 8.290 nan 0.000 0.468 76 A N 1.820 124.629 122.820 -0.018 0.000 2.608 76 A HA 0.714 5.034 4.320 -0.000 0.000 0.292 76 A C -1.679 175.898 177.584 -0.012 0.000 1.066 76 A CA -0.781 51.294 52.037 0.063 0.000 0.676 76 A CB 1.441 20.405 19.000 -0.059 0.000 1.277 76 A HN 0.729 nan 8.150 nan 0.000 0.413 77 M N 1.660 121.239 119.600 -0.036 0.000 2.105 77 M HA 0.415 4.895 4.480 -0.000 0.000 0.350 77 M C -0.176 176.066 176.300 -0.096 0.000 1.308 77 M CA 0.407 55.681 55.300 -0.044 0.000 1.108 77 M CB -0.086 32.480 32.600 -0.057 0.000 1.622 77 M HN 0.553 nan 8.290 nan 0.000 0.468 78 K N 3.690 123.996 120.400 -0.157 0.000 2.426 78 K HA 0.250 4.570 4.320 -0.000 0.000 0.254 78 K C -0.973 175.575 176.600 -0.087 0.000 0.936 78 K CA -0.416 55.774 56.287 -0.163 0.000 0.801 78 K CB 0.991 33.253 32.500 -0.396 0.000 1.139 78 K HN 0.726 nan 8.250 nan 0.000 0.424 79 D N 3.728 124.113 120.400 -0.025 0.000 2.755 79 D HA -0.208 4.432 4.640 -0.000 0.000 0.227 79 D C 0.634 176.938 176.300 0.007 0.000 1.211 79 D CA 1.735 55.739 54.000 0.007 0.000 0.663 79 D CB -1.066 39.749 40.800 0.026 0.000 0.983 79 D HN 1.106 nan 8.370 nan 0.000 0.407 80 G N 0.262 109.066 108.800 0.007 0.000 2.166 80 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.260 80 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.260 80 G C 0.154 175.071 174.900 0.029 0.000 0.986 80 G CA 1.115 46.229 45.100 0.023 0.000 0.683 80 G HN 0.732 nan 8.290 nan 0.000 0.527 81 E N -1.333 118.867 120.200 0.000 0.000 2.392 81 E HA 0.752 5.101 4.350 -0.000 0.000 0.269 81 E C -0.714 175.858 176.600 -0.046 0.000 0.924 81 E CA -1.505 54.893 56.400 -0.002 0.000 0.784 81 E CB 1.719 31.412 29.700 -0.013 0.000 1.292 81 E HN 0.380 nan 8.360 nan 0.000 0.447 82 L N 1.587 122.773 121.223 -0.063 0.000 2.290 82 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 82 L C -1.245 175.474 176.870 -0.251 0.000 1.078 82 L CA -0.260 54.512 54.840 -0.113 0.000 0.815 82 L CB 1.269 43.175 42.059 -0.255 0.000 1.162 82 L HN 0.523 nan 8.230 nan 0.000 0.435 83 V N 5.791 125.510 119.914 -0.325 0.000 3.102 83 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 83 V C -0.374 175.418 176.094 -0.502 0.000 1.135 83 V CA -0.668 61.380 62.300 -0.421 0.000 1.022 83 V CB 2.408 33.866 31.823 -0.608 0.000 1.056 83 V HN 0.613 nan 8.190 nan 0.000 0.436 84 I N 1.542 121.873 120.570 -0.397 0.000 2.389 84 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 84 I C -0.907 175.104 176.117 -0.176 0.000 0.999 84 I CA -0.226 60.889 61.300 -0.309 0.000 1.129 84 I CB 1.489 39.361 38.000 -0.213 0.000 1.288 84 I HN 0.588 nan 8.210 nan 0.000 0.444 85 W N 4.876 126.176 121.300 -0.001 0.000 2.237 85 W HA 0.224 4.884 4.660 -0.000 0.000 0.335 85 W C 1.093 177.613 176.519 0.001 0.000 1.230 85 W CA -0.596 56.770 57.345 0.035 0.000 1.253 85 W CB 0.647 30.101 29.460 -0.010 0.000 1.129 85 W HN 0.465 nan 8.180 nan 0.000 0.590 86 D N 0.314 120.890 120.400 0.292 0.000 2.183 86 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 86 D C 0.581 176.927 176.300 0.077 0.000 0.969 86 D CA 1.109 55.190 54.000 0.134 0.000 0.842 86 D CB 0.122 40.988 40.800 0.110 0.000 0.957 86 D HN 0.225 nan 8.370 nan 0.000 0.484 87 S N -0.786 114.947 115.700 0.056 0.000 2.579 87 S HA 0.623 5.093 4.470 -0.000 0.000 0.272 87 S C -0.618 173.834 174.600 -0.247 0.000 1.141 87 S CA -0.969 57.167 58.200 -0.106 0.000 0.843 87 S CB 2.305 65.436 63.200 -0.115 0.000 1.122 87 S HN -0.035 nan 8.310 nan 0.000 0.468 88 V N -0.908 118.801 119.914 -0.341 0.000 2.960 88 V HA 0.778 4.897 4.120 -0.000 0.000 0.315 88 V C -1.146 174.721 176.094 -0.378 0.000 1.087 88 V CA -0.691 61.399 62.300 -0.350 0.000 0.982 88 V CB 1.674 33.505 31.823 0.012 0.000 1.039 88 V HN 1.071 nan 8.190 nan 0.000 0.437 89 H N 1.569 120.685 119.070 0.077 0.000 2.717 89 H HA 0.568 5.124 4.556 -0.000 0.000 0.366 89 H C -2.840 172.440 175.328 -0.082 0.000 1.132 89 H CA -1.832 54.297 56.048 0.135 0.000 1.180 89 H CB 2.567 32.399 29.762 0.117 0.000 1.678 89 H HN 0.559 nan 8.280 nan 0.000 0.537 90 P HA 0.015 nan 4.420 nan 0.000 0.271 90 P C -0.152 177.063 177.300 -0.141 0.000 1.216 90 P CA -0.111 62.661 63.100 -0.546 0.000 0.771 90 P CB 0.764 32.408 31.700 -0.093 0.000 0.864 91 C N 6.968 126.068 119.300 -0.333 0.000 2.291 91 C HA 0.619 5.079 4.460 -0.000 0.000 0.322 91 C C -0.578 174.476 174.990 0.107 0.000 1.205 91 C CA -0.556 58.398 59.018 -0.107 0.000 1.495 91 C CB -1.784 25.845 27.740 -0.184 0.000 2.127 91 C HN 0.589 nan 8.230 nan 0.000 0.452 92 Y N 3.012 123.460 120.300 0.246 0.000 2.549 92 Y HA 0.793 5.343 4.550 -0.000 0.000 0.339 92 Y C 0.347 176.503 175.900 0.426 0.000 1.053 92 Y CA -0.990 57.303 58.100 0.322 0.000 1.105 92 Y CB 0.238 38.830 38.460 0.220 0.000 1.258 92 Y HN 0.596 nan 8.280 nan 0.000 0.478 93 T N -0.523 114.442 114.554 0.685 0.000 2.899 93 T HA 0.676 5.025 4.350 -0.000 0.000 0.284 93 T C -0.761 174.314 174.700 0.624 0.000 1.004 93 T CA -0.644 61.799 62.100 0.571 0.000 1.043 93 T CB 1.387 70.472 68.868 0.362 0.000 1.013 93 T HN 0.666 nan 8.240 nan 0.000 0.518 94 V N 2.307 122.505 119.914 0.474 0.000 2.623 94 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 94 V C -1.251 174.944 176.094 0.167 0.000 1.054 94 V CA -1.000 61.502 62.300 0.338 0.000 0.882 94 V CB 1.768 33.768 31.823 0.294 0.000 1.002 94 V HN 0.935 nan 8.190 nan 0.000 0.424 95 F N 4.993 124.936 119.950 -0.012 0.000 2.415 95 F HA 0.568 5.095 4.527 -0.000 0.000 0.348 95 F C 0.250 175.964 175.800 -0.144 0.000 1.119 95 F CA -0.427 57.572 58.000 -0.003 0.000 1.069 95 F CB 0.864 39.966 39.000 0.171 0.000 1.124 95 F HN 0.539 nan 8.300 nan 0.000 0.472 96 H N 6.783 125.524 119.070 -0.547 0.000 2.690 96 H HA 0.153 4.708 4.556 -0.000 0.000 0.289 96 H C 0.817 175.681 175.328 -0.773 0.000 1.089 96 H CA -0.142 55.631 56.048 -0.458 0.000 1.299 96 H CB 0.775 30.402 29.762 -0.226 0.000 1.405 96 H HN 0.754 nan 8.280 nan 0.000 0.463 97 E N 1.965 121.965 120.200 -0.333 0.000 2.118 97 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 97 E C 1.793 178.350 176.600 -0.072 0.000 0.992 97 E CA 1.124 57.444 56.400 -0.133 0.000 0.804 97 E CB 0.215 29.979 29.700 0.106 0.000 0.741 97 E HN 0.711 nan 8.360 nan 0.000 0.458 98 Q N 0.556 120.327 119.800 -0.049 0.000 2.302 98 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 98 Q C 1.773 177.753 176.000 -0.034 0.000 0.936 98 Q CA 1.550 57.342 55.803 -0.019 0.000 0.886 98 Q CB -0.090 28.645 28.738 -0.006 0.000 0.986 98 Q HN 0.213 nan 8.270 nan 0.000 0.487 99 T N -2.292 112.225 114.554 -0.062 0.000 3.086 99 T HA 0.172 4.521 4.350 -0.000 0.000 0.250 99 T C -0.000 174.672 174.700 -0.046 0.000 1.074 99 T CA 0.210 62.279 62.100 -0.052 0.000 0.988 99 T CB -0.045 68.784 68.868 -0.065 0.000 0.988 99 T HN 0.450 nan 8.240 nan 0.000 0.530 100 E N 1.670 121.800 120.200 -0.117 0.000 2.360 100 E HA -0.190 4.160 4.350 -0.000 0.000 0.238 100 E C 0.096 176.749 176.600 0.089 0.000 1.186 100 E CA 0.716 57.112 56.400 -0.006 0.000 0.719 100 E CB -2.155 27.619 29.700 0.124 0.000 1.236 100 E HN 0.882 nan 8.360 nan 0.000 0.386 101 T N -2.258 112.295 114.554 -0.003 0.000 2.888 101 T HA 0.790 5.140 4.350 -0.000 0.000 0.288 101 T C -0.376 174.509 174.700 0.309 0.000 1.063 101 T CA -0.850 61.351 62.100 0.167 0.000 1.010 101 T CB 1.908 70.807 68.868 0.053 0.000 1.214 101 T HN 0.293 nan 8.240 nan 0.000 0.533 102 F N -1.004 119.078 119.950 0.220 0.000 2.650 102 F HA 0.890 5.417 4.527 -0.000 0.000 0.320 102 F C -1.029 174.928 175.800 0.263 0.000 1.091 102 F CA -1.028 57.099 58.000 0.212 0.000 0.962 102 F CB 1.485 40.660 39.000 0.292 0.000 1.363 102 F HN 0.692 nan 8.300 nan 0.000 0.482 103 S N 0.118 116.041 115.700 0.371 0.000 2.599 103 S HA 0.678 5.148 4.470 -0.000 0.000 0.294 103 S C -1.306 173.543 174.600 0.416 0.000 1.094 103 S CA -0.953 57.423 58.200 0.293 0.000 0.931 103 S CB 1.733 65.139 63.200 0.345 0.000 1.093 103 S HN 0.661 nan 8.310 nan 0.000 0.488 104 S N 1.555 117.387 115.700 0.220 0.000 2.498 104 S HA 0.577 5.047 4.470 -0.000 0.000 0.324 104 S C -1.072 173.690 174.600 0.270 0.000 1.071 104 S CA -0.461 57.903 58.200 0.272 0.000 1.113 104 S CB 0.324 63.630 63.200 0.177 0.000 0.976 104 S HN 0.484 nan 8.310 nan 0.000 0.462 105 L N 5.292 126.496 121.223 -0.031 0.000 2.346 105 L HA 0.739 5.079 4.340 -0.000 0.000 0.274 105 L C -0.800 175.758 176.870 -0.519 0.000 1.007 105 L CA -0.490 54.186 54.840 -0.272 0.000 0.818 105 L CB 0.984 42.809 42.059 -0.390 0.000 1.284 105 L HN 0.727 nan 8.230 nan 0.000 0.424 106 W N 2.589 123.655 121.300 -0.389 0.000 2.576 106 W HA 0.830 5.490 4.660 -0.000 0.000 0.360 106 W C -1.234 175.200 176.519 -0.141 0.000 1.109 106 W CA -1.002 56.160 57.345 -0.305 0.000 1.237 106 W CB 1.011 30.353 29.460 -0.196 0.000 1.369 106 W HN 0.468 nan 8.180 nan 0.000 0.609 107 S N 0.496 116.441 115.700 0.409 0.000 2.549 107 S HA 0.172 4.642 4.470 -0.000 0.000 0.280 107 S C -0.945 173.972 174.600 0.528 0.000 1.109 107 S CA -0.768 57.640 58.200 0.348 0.000 0.905 107 S CB 2.368 65.793 63.200 0.376 0.000 1.081 107 S HN 0.489 nan 8.310 nan 0.000 0.477 108 E N 1.451 121.863 120.200 0.353 0.000 2.376 108 E HA 0.083 4.433 4.350 -0.000 0.000 0.266 108 E C -1.133 175.836 176.600 0.615 0.000 1.009 108 E CA -0.162 56.397 56.400 0.264 0.000 0.902 108 E CB 0.398 30.184 29.700 0.143 0.000 0.972 108 E HN 0.565 nan 8.360 nan 0.000 0.439 109 Y N 4.112 124.846 120.300 0.724 0.000 2.336 109 Y HA 0.250 4.800 4.550 -0.000 0.000 0.331 109 Y C -0.846 175.369 175.900 0.525 0.000 1.211 109 Y CA 0.039 58.504 58.100 0.608 0.000 1.346 109 Y CB 0.672 39.373 38.460 0.402 0.000 1.271 109 Y HN 0.674 nan 8.280 nan 0.000 0.538 110 H N 3.114 121.926 119.070 -0.430 0.000 2.996 110 H HA 0.229 4.785 4.556 -0.000 0.000 0.368 110 H C -0.020 174.849 175.328 -0.765 0.000 1.185 110 H CA -0.757 55.007 56.048 -0.473 0.000 1.160 110 H CB 1.503 31.245 29.762 -0.033 0.000 1.820 110 H HN 0.686 nan 8.280 nan 0.000 0.547 111 D N 1.423 121.598 120.400 -0.375 0.000 2.144 111 D HA -0.110 4.529 4.640 -0.000 0.000 0.200 111 D C -0.110 176.325 176.300 0.225 0.000 0.978 111 D CA 1.245 55.180 54.000 -0.108 0.000 0.833 111 D CB 0.020 40.811 40.800 -0.014 0.000 0.961 111 D HN 0.532 nan 8.370 nan 0.000 0.470 112 D N -0.728 119.891 120.400 0.365 0.000 2.343 112 D HA -0.029 4.610 4.640 -0.000 0.000 0.255 112 D C 0.896 177.226 176.300 0.050 0.000 1.187 112 D CA -0.284 53.852 54.000 0.228 0.000 0.875 112 D CB 0.441 41.329 40.800 0.146 0.000 1.136 112 D HN -0.188 nan 8.370 nan 0.000 0.469 113 F N 4.423 124.285 119.950 -0.147 0.000 2.065 113 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 113 F C 2.040 177.721 175.800 -0.198 0.000 1.112 113 F CA 1.602 59.318 58.000 -0.474 0.000 1.212 113 F CB -0.099 38.801 39.000 -0.168 0.000 0.975 113 F HN 0.394 nan 8.300 nan 0.000 0.476 114 R N -0.042 120.228 120.500 -0.383 0.000 2.096 114 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 114 R C 2.381 178.469 176.300 -0.353 0.000 1.139 114 R CA 2.025 57.886 56.100 -0.399 0.000 0.952 114 R CB -0.471 29.746 30.300 -0.138 0.000 0.854 114 R HN 0.358 nan 8.270 nan 0.000 0.436 115 Q N -0.780 118.845 119.800 -0.292 0.000 2.084 115 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 115 Q C 1.959 177.840 176.000 -0.197 0.000 0.978 115 Q CA 1.431 57.056 55.803 -0.295 0.000 0.844 115 Q CB -0.322 28.031 28.738 -0.643 0.000 0.898 115 Q HN 0.365 nan 8.270 nan 0.000 0.426 116 F N 0.618 120.370 119.950 -0.329 0.000 2.259 116 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 116 F C 2.001 177.661 175.800 -0.233 0.000 1.088 116 F CA 0.511 58.393 58.000 -0.196 0.000 1.358 116 F CB -0.144 38.786 39.000 -0.118 0.000 1.040 116 F HN -0.008 nan 8.300 nan 0.000 0.505 117 L N -0.032 120.868 121.223 -0.538 0.000 2.079 117 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 117 L C 2.710 179.433 176.870 -0.245 0.000 1.081 117 L CA 2.010 56.537 54.840 -0.522 0.000 0.752 117 L CB -0.806 40.835 42.059 -0.696 0.000 0.896 117 L HN 0.374 nan 8.230 nan 0.000 0.433 118 H N -0.022 118.872 119.070 -0.294 0.000 2.307 118 H HA -0.163 4.393 4.556 -0.000 0.000 0.303 118 H C 2.369 177.588 175.328 -0.181 0.000 1.073 118 H CA 1.922 57.858 56.048 -0.187 0.000 1.338 118 H CB 0.085 29.744 29.762 -0.171 0.000 1.389 118 H HN 0.286 nan 8.280 nan 0.000 0.503 119 I N 0.398 120.789 120.570 -0.299 0.000 2.087 119 I HA -0.389 3.781 4.170 -0.000 0.000 0.240 119 I C 2.603 178.523 176.117 -0.329 0.000 1.054 119 I CA 2.025 63.130 61.300 -0.325 0.000 1.311 119 I CB -0.710 37.169 38.000 -0.201 0.000 1.024 119 I HN 0.307 nan 8.210 nan 0.000 0.402 120 Y N 1.452 121.403 120.300 -0.581 0.000 2.193 120 Y HA -0.332 4.218 4.550 -0.000 0.000 0.285 120 Y C 2.696 178.458 175.900 -0.230 0.000 1.166 120 Y CA 2.105 59.940 58.100 -0.442 0.000 1.181 120 Y CB -0.260 37.795 38.460 -0.675 0.000 0.976 120 Y HN 0.094 nan 8.280 nan 0.000 0.520 121 S N 0.177 115.791 115.700 -0.143 0.000 2.383 121 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 121 S C 1.788 176.265 174.600 -0.204 0.000 1.026 121 S CA 1.388 59.510 58.200 -0.130 0.000 0.981 121 S CB -0.281 62.913 63.200 -0.009 0.000 0.818 121 S HN 0.605 nan 8.310 nan 0.000 0.472 122 Q N 0.594 120.232 119.800 -0.271 0.000 2.119 122 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 122 Q C 1.428 177.325 176.000 -0.173 0.000 0.972 122 Q CA 1.098 56.757 55.803 -0.241 0.000 0.847 122 Q CB -0.201 28.347 28.738 -0.317 0.000 0.903 122 Q HN 0.432 nan 8.270 nan 0.000 0.433 123 D N -0.050 120.237 120.400 -0.189 0.000 2.103 123 D HA -0.092 4.547 4.640 -0.000 0.000 0.199 123 D C 1.984 178.274 176.300 -0.017 0.000 0.978 123 D CA 0.755 54.709 54.000 -0.077 0.000 0.829 123 D CB 0.044 40.751 40.800 -0.155 0.000 0.981 123 D HN -0.007 nan 8.370 nan 0.000 0.464 124 V N 1.242 121.050 119.914 -0.178 0.000 2.427 124 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 124 V C 2.456 178.519 176.094 -0.052 0.000 1.051 124 V CA 1.656 63.886 62.300 -0.116 0.000 1.048 124 V CB -0.629 31.013 31.823 -0.302 0.000 0.666 124 V HN 0.164 nan 8.190 nan 0.000 0.456 125 A N -1.475 121.292 122.820 -0.088 0.000 1.902 125 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 125 A C 2.361 179.882 177.584 -0.105 0.000 1.181 125 A CA 2.177 54.172 52.037 -0.070 0.000 0.623 125 A CB -1.032 17.924 19.000 -0.073 0.000 0.818 125 A HN 0.565 nan 8.150 nan 0.000 0.443 126 C N -2.548 116.659 119.300 -0.156 0.000 2.489 126 C HA 0.027 4.487 4.460 -0.000 0.000 0.279 126 C C 2.177 176.875 174.990 -0.488 0.000 1.266 126 C CA 0.940 59.744 59.018 -0.356 0.000 1.707 126 C CB -1.087 26.354 27.740 -0.498 0.000 2.059 126 C HN 0.719 nan 8.230 nan 0.000 0.481 127 Y N -0.243 120.014 120.300 -0.072 0.000 2.467 127 Y HA 0.255 4.805 4.550 -0.000 0.000 0.250 127 Y C 2.251 178.168 175.900 0.029 0.000 1.155 127 Y CA 0.509 58.588 58.100 -0.035 0.000 1.249 127 Y CB -0.612 37.808 38.460 -0.066 0.000 1.146 127 Y HN 0.293 nan 8.280 nan 0.000 0.524 128 G N 0.008 108.896 108.800 0.148 0.000 2.586 128 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.215 128 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.215 128 G C 1.386 176.431 174.900 0.243 0.000 1.128 128 G CA 0.886 46.095 45.100 0.181 0.000 0.774 128 G HN 0.238 nan 8.290 nan 0.000 0.543 129 E N -0.395 119.896 120.200 0.152 0.000 2.465 129 E HA 0.081 4.431 4.350 -0.000 0.000 0.209 129 E C 0.690 177.271 176.600 -0.033 0.000 0.951 129 E CA -0.452 55.993 56.400 0.075 0.000 0.997 129 E CB 0.036 29.741 29.700 0.008 0.000 1.025 129 E HN 0.232 nan 8.360 nan 0.000 0.500 130 N N 1.011 119.733 118.700 0.036 0.000 2.497 130 N HA 0.006 4.746 4.740 -0.000 0.000 0.268 130 N C 0.361 175.817 175.510 -0.091 0.000 1.171 130 N CA 0.254 53.306 53.050 0.004 0.000 0.948 130 N CB 0.705 39.270 38.487 0.131 0.000 1.069 130 N HN 0.113 nan 8.380 nan 0.000 0.460 131 L N 1.825 122.950 121.223 -0.164 0.000 2.592 131 L HA 0.273 4.613 4.340 -0.000 0.000 0.227 131 L C 1.039 177.865 176.870 -0.073 0.000 1.127 131 L CA -0.281 54.412 54.840 -0.245 0.000 0.884 131 L CB -0.299 41.615 42.059 -0.240 0.000 1.065 131 L HN 0.487 nan 8.230 nan 0.000 0.457 132 A N -0.830 121.996 122.820 0.010 0.000 2.425 132 A HA -0.045 4.275 4.320 -0.000 0.000 0.242 132 A C 0.743 178.381 177.584 0.091 0.000 1.077 132 A CA -0.091 51.983 52.037 0.061 0.000 0.781 132 A CB 0.094 19.156 19.000 0.103 0.000 1.020 132 A HN 0.255 nan 8.150 nan 0.000 0.494 133 Y N 0.871 121.101 120.300 -0.116 0.000 2.224 133 Y HA -0.008 4.542 4.550 -0.000 0.000 0.289 133 Y C 0.111 175.814 175.900 -0.328 0.000 1.146 133 Y CA 1.010 58.921 58.100 -0.316 0.000 1.182 133 Y CB -0.151 38.073 38.460 -0.393 0.000 0.983 133 Y HN 0.469 nan 8.280 nan 0.000 0.524 134 F N 0.503 120.483 119.950 0.049 0.000 2.691 134 F HA 0.286 4.813 4.527 -0.000 0.000 0.371 134 F C -1.782 174.028 175.800 0.016 0.000 1.159 134 F CA -2.120 55.877 58.000 -0.004 0.000 1.174 134 F CB 1.279 40.290 39.000 0.019 0.000 1.419 134 F HN -0.142 nan 8.300 nan 0.000 0.514 135 P HA -0.159 nan 4.420 nan 0.000 0.218 135 P C 0.764 177.990 177.300 -0.123 0.000 1.148 135 P CA 1.490 64.631 63.100 0.069 0.000 0.822 135 P CB 0.211 31.967 31.700 0.092 0.000 0.784 136 K N -1.181 119.052 120.400 -0.277 0.000 2.397 136 K HA 0.333 4.653 4.320 -0.000 0.000 0.202 136 K C 0.834 177.421 176.600 -0.022 0.000 1.022 136 K CA 0.187 56.224 56.287 -0.416 0.000 1.141 136 K CB 0.212 32.150 32.500 -0.936 0.000 0.857 136 K HN 0.128 nan 8.250 nan 0.000 0.514 137 G N 1.927 110.775 108.800 0.081 0.000 2.782 137 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.228 137 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.228 137 G C -0.557 174.309 174.900 -0.057 0.000 1.372 137 G CA -0.407 44.722 45.100 0.047 0.000 0.862 137 G HN 0.283 nan 8.290 nan 0.000 0.547 138 F N -0.582 119.154 119.950 -0.356 0.000 2.520 138 F HA 0.836 5.362 4.527 -0.000 0.000 0.322 138 F C 0.504 176.042 175.800 -0.436 0.000 1.103 138 F CA -1.340 56.301 58.000 -0.598 0.000 0.926 138 F CB 1.165 39.643 39.000 -0.870 0.000 1.154 138 F HN 0.807 nan 8.300 nan 0.000 0.453 139 I N 0.368 120.614 120.570 -0.540 0.000 3.062 139 I HA 0.471 4.641 4.170 -0.000 0.000 0.316 139 I C 0.857 176.761 176.117 -0.355 0.000 1.041 139 I CA -0.845 60.107 61.300 -0.580 0.000 1.069 139 I CB 2.028 39.479 38.000 -0.914 0.000 1.300 139 I HN 0.927 nan 8.210 nan 0.000 0.518 140 E N 1.698 121.665 120.200 -0.387 0.000 2.371 140 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 140 E C -0.181 176.072 176.600 -0.578 0.000 1.012 140 E CA 0.288 56.507 56.400 -0.302 0.000 0.860 140 E CB -0.281 29.258 29.700 -0.268 0.000 0.811 140 E HN 0.802 nan 8.360 nan 0.000 0.502 141 N N 1.540 119.738 118.700 -0.838 0.000 2.914 141 N HA 0.233 4.972 4.740 -0.000 0.000 0.304 141 N C -0.938 174.296 175.510 -0.460 0.000 1.727 141 N CA -0.284 52.131 53.050 -1.058 0.000 0.986 141 N CB 0.271 37.833 38.487 -1.541 0.000 1.297 141 N HN 0.047 nan 8.380 nan 0.000 0.490 142 M N 0.535 119.953 119.600 -0.303 0.000 2.664 142 M HA 0.607 5.087 4.480 -0.000 0.000 0.314 142 M C -0.589 175.581 176.300 -0.217 0.000 1.200 142 M CA -1.132 53.990 55.300 -0.297 0.000 0.916 142 M CB 1.922 34.246 32.600 -0.460 0.000 1.717 142 M HN 0.225 nan 8.290 nan 0.000 0.470 143 F N -0.841 118.896 119.950 -0.356 0.000 2.618 143 F HA 0.915 5.442 4.527 -0.000 0.000 0.332 143 F C -1.694 173.826 175.800 -0.467 0.000 1.061 143 F CA -1.362 56.442 58.000 -0.326 0.000 0.974 143 F CB 1.043 40.027 39.000 -0.027 0.000 1.310 143 F HN 0.332 nan 8.300 nan 0.000 0.491 144 F N 1.370 121.468 119.950 0.247 0.000 2.458 144 F HA 0.667 5.194 4.527 -0.000 0.000 0.336 144 F C -0.587 175.416 175.800 0.338 0.000 1.114 144 F CA -1.166 56.962 58.000 0.213 0.000 0.987 144 F CB 2.031 41.205 39.000 0.289 0.000 1.130 144 F HN 0.305 nan 8.300 nan 0.000 0.458 145 V N 2.270 122.439 119.914 0.425 0.000 2.487 145 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 145 V C -0.444 175.932 176.094 0.470 0.000 1.028 145 V CA -0.682 61.899 62.300 0.468 0.000 0.860 145 V CB 1.677 33.726 31.823 0.378 0.000 0.991 145 V HN 0.818 nan 8.190 nan 0.000 0.427 146 S N 3.753 119.679 115.700 0.376 0.000 2.568 146 S HA 0.913 5.382 4.470 -0.000 0.000 0.293 146 S C -0.491 174.223 174.600 0.190 0.000 1.089 146 S CA -0.296 58.064 58.200 0.266 0.000 0.945 146 S CB 2.155 65.416 63.200 0.102 0.000 1.077 146 S HN 1.359 nan 8.310 nan 0.000 0.485 147 A N 2.311 125.180 122.820 0.082 0.000 2.271 147 A HA 0.683 5.003 4.320 -0.000 0.000 0.317 147 A C -0.306 177.135 177.584 -0.239 0.000 1.245 147 A CA -0.714 51.241 52.037 -0.137 0.000 0.857 147 A CB 0.206 18.944 19.000 -0.438 0.000 1.175 147 A HN 0.827 nan 8.150 nan 0.000 0.512 148 N N 3.693 122.234 118.700 -0.266 0.000 2.762 148 N HA 0.348 5.088 4.740 -0.000 0.000 0.252 148 N C -2.528 172.666 175.510 -0.526 0.000 1.269 148 N CA -1.966 50.925 53.050 -0.264 0.000 0.799 148 N CB 1.529 40.058 38.487 0.070 0.000 1.173 148 N HN 0.127 nan 8.380 nan 0.000 0.516 149 P HA 0.020 nan 4.420 nan 0.000 0.223 149 P C 0.950 177.759 177.300 -0.819 0.000 1.151 149 P CA 0.967 63.409 63.100 -1.097 0.000 0.787 149 P CB 0.062 30.973 31.700 -1.314 0.000 0.788 150 W N -1.138 120.082 121.300 -0.134 0.000 2.576 150 W HA 0.137 4.797 4.660 -0.000 0.000 0.270 150 W C 0.077 176.561 176.519 -0.059 0.000 1.255 150 W CA 0.410 57.693 57.345 -0.104 0.000 1.314 150 W CB -0.351 29.050 29.460 -0.099 0.000 1.101 150 W HN -0.283 nan 8.180 nan 0.000 0.595 151 V N 0.566 120.578 119.914 0.163 0.000 2.638 151 V HA 0.228 4.347 4.120 -0.000 0.000 0.306 151 V C 0.116 176.240 176.094 0.050 0.000 1.052 151 V CA -0.726 61.679 62.300 0.176 0.000 0.885 151 V CB 1.777 33.803 31.823 0.339 0.000 0.999 151 V HN -0.227 nan 8.190 nan 0.000 0.424 152 S N 5.067 120.730 115.700 -0.061 0.000 3.940 152 S HA 0.403 4.873 4.470 -0.000 0.000 0.210 152 S C -0.158 174.315 174.600 -0.211 0.000 1.419 152 S CA -0.437 57.626 58.200 -0.229 0.000 0.912 152 S CB -0.841 62.163 63.200 -0.327 0.000 1.489 152 S HN 0.568 nan 8.310 nan 0.000 0.469 153 F N -0.348 119.622 119.950 0.034 0.000 2.382 153 F HA 0.515 5.042 4.527 -0.000 0.000 0.331 153 F C 1.461 177.298 175.800 0.063 0.000 1.121 153 F CA -0.841 57.194 58.000 0.059 0.000 1.183 153 F CB 0.128 39.215 39.000 0.145 0.000 1.207 153 F HN 0.085 nan 8.300 nan 0.000 0.555 154 T N -0.328 114.410 114.554 0.307 0.000 3.037 154 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 154 T C 0.160 175.060 174.700 0.333 0.000 1.073 154 T CA 0.702 62.943 62.100 0.235 0.000 1.091 154 T CB -0.266 68.672 68.868 0.115 0.000 0.935 154 T HN 0.674 nan 8.240 nan 0.000 0.488 155 S N -0.081 115.855 115.700 0.393 0.000 2.540 155 S HA 0.682 5.152 4.470 -0.000 0.000 0.275 155 S C -2.020 172.622 174.600 0.070 0.000 1.123 155 S CA -0.709 57.644 58.200 0.254 0.000 0.907 155 S CB 1.150 64.409 63.200 0.097 0.000 1.081 155 S HN 0.271 nan 8.310 nan 0.000 0.476 156 F N 2.947 122.729 119.950 -0.280 0.000 2.562 156 F HA 0.586 5.113 4.527 -0.000 0.000 0.319 156 F C -1.528 174.144 175.800 -0.214 0.000 1.154 156 F CA -0.441 57.247 58.000 -0.519 0.000 0.931 156 F CB 1.552 39.925 39.000 -1.045 0.000 1.198 156 F HN 0.474 nan 8.300 nan 0.000 0.444 157 D N 6.040 126.142 120.400 -0.498 0.000 2.788 157 D HA 0.314 4.954 4.640 -0.000 0.000 0.247 157 D C -1.181 174.952 176.300 -0.278 0.000 1.236 157 D CA -0.172 53.704 54.000 -0.206 0.000 0.898 157 D CB 2.736 43.457 40.800 -0.132 0.000 1.401 157 D HN 0.514 nan 8.370 nan 0.000 0.549 158 L N 2.538 123.731 121.223 -0.049 0.000 2.289 158 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 158 L C -0.467 176.407 176.870 0.006 0.000 1.049 158 L CA -0.455 54.390 54.840 0.008 0.000 0.804 158 L CB 0.897 43.046 42.059 0.149 0.000 1.195 158 L HN 0.241 nan 8.230 nan 0.000 0.428 159 N N 4.621 123.309 118.700 -0.022 0.000 2.800 159 N HA 0.198 4.937 4.740 -0.000 0.000 0.240 159 N C -0.835 174.669 175.510 -0.009 0.000 1.096 159 N CA -0.518 52.525 53.050 -0.012 0.000 0.877 159 N CB 0.946 39.411 38.487 -0.036 0.000 1.138 159 N HN 0.335 nan 8.380 nan 0.000 0.509 160 V N 1.421 121.342 119.914 0.012 0.000 2.614 160 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 160 V C 1.562 177.635 176.094 -0.036 0.000 1.049 160 V CA 0.014 62.288 62.300 -0.043 0.000 1.038 160 V CB 0.510 32.259 31.823 -0.123 0.000 0.980 160 V HN 0.493 nan 8.190 nan 0.000 0.481 161 A N 3.616 126.403 122.820 -0.055 0.000 1.908 161 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 161 A C 1.282 178.849 177.584 -0.027 0.000 1.181 161 A CA 2.131 54.145 52.037 -0.037 0.000 0.627 161 A CB -0.614 18.361 19.000 -0.040 0.000 0.818 161 A HN 1.033 nan 8.150 nan 0.000 0.445 162 N N -0.929 117.742 118.700 -0.048 0.000 2.461 162 N HA 0.416 5.156 4.740 -0.000 0.000 0.284 162 N C -0.030 175.479 175.510 -0.002 0.000 1.049 162 N CA -0.398 52.641 53.050 -0.019 0.000 0.889 162 N CB 1.351 39.819 38.487 -0.033 0.000 1.365 162 N HN 0.333 nan 8.380 nan 0.000 0.499 163 M N -0.417 119.237 119.600 0.089 0.000 2.356 163 M HA 0.437 4.916 4.480 -0.000 0.000 0.262 163 M C -0.760 175.711 176.300 0.286 0.000 1.097 163 M CA -0.373 55.071 55.300 0.240 0.000 0.991 163 M CB 0.224 32.982 32.600 0.263 0.000 1.450 163 M HN 0.002 nan 8.290 nan 0.000 0.495 164 D N 3.646 124.132 120.400 0.142 0.000 2.487 164 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 164 D C 0.269 176.547 176.300 -0.036 0.000 1.154 164 D CA 0.734 54.788 54.000 0.089 0.000 0.876 164 D CB 0.322 41.143 40.800 0.036 0.000 1.161 164 D HN 0.369 nan 8.370 nan 0.000 0.478 165 N N 1.071 119.610 118.700 -0.270 0.000 2.753 165 N HA -0.273 4.467 4.740 -0.000 0.000 0.251 165 N C -0.244 174.835 175.510 -0.719 0.000 1.097 165 N CA 0.401 52.949 53.050 -0.838 0.000 0.786 165 N CB -1.614 36.579 38.487 -0.490 0.000 1.137 165 N HN 0.394 nan 8.380 nan 0.000 0.566 166 F N 1.321 121.070 119.950 -0.334 0.000 2.451 166 F HA 0.351 4.878 4.527 -0.000 0.000 0.356 166 F C 0.231 176.172 175.800 0.235 0.000 1.178 166 F CA -1.076 56.922 58.000 -0.003 0.000 1.210 166 F CB -0.440 38.643 39.000 0.139 0.000 1.504 166 F HN -0.120 nan 8.300 nan 0.000 0.598 167 F N 3.012 122.934 119.950 -0.047 0.000 2.695 167 F HA 0.407 4.934 4.527 -0.000 0.000 0.303 167 F C 1.312 177.057 175.800 -0.092 0.000 1.091 167 F CA -0.486 57.459 58.000 -0.092 0.000 1.300 167 F CB -0.984 38.003 39.000 -0.021 0.000 1.071 167 F HN 0.391 nan 8.300 nan 0.000 0.578 168 A N 3.119 125.959 122.820 0.033 0.000 2.404 168 A HA 0.449 4.768 4.320 -0.000 0.000 0.273 168 A C -2.196 175.387 177.584 -0.002 0.000 1.144 168 A CA -1.227 50.895 52.037 0.143 0.000 0.806 168 A CB -0.576 18.660 19.000 0.393 0.000 1.080 168 A HN -0.125 nan 8.150 nan 0.000 0.509 169 P HA 0.232 nan 4.420 nan 0.000 0.269 169 P C -0.673 176.733 177.300 0.177 0.000 1.209 169 P CA 0.002 63.121 63.100 0.032 0.000 0.776 169 P CB 0.810 32.501 31.700 -0.015 0.000 0.876 170 V N 4.073 123.999 119.914 0.021 0.000 2.407 170 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 170 V C -0.185 175.900 176.094 -0.014 0.000 1.018 170 V CA -0.339 62.080 62.300 0.198 0.000 0.842 170 V CB 0.439 32.421 31.823 0.266 0.000 0.996 170 V HN 0.343 nan 8.190 nan 0.000 0.426 171 F N 2.208 122.327 119.950 0.283 0.000 2.404 171 F HA 0.594 5.121 4.527 -0.000 0.000 0.339 171 F C 0.815 176.728 175.800 0.188 0.000 1.105 171 F CA -0.168 57.966 58.000 0.224 0.000 1.087 171 F CB 1.973 41.127 39.000 0.257 0.000 1.143 171 F HN 0.319 nan 8.300 nan 0.000 0.491 172 T N 5.064 119.794 114.554 0.292 0.000 2.809 172 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 172 T C -0.306 174.554 174.700 0.266 0.000 0.992 172 T CA -0.648 61.502 62.100 0.083 0.000 0.957 172 T CB 0.824 69.440 68.868 -0.420 0.000 0.942 172 T HN 0.366 nan 8.240 nan 0.000 0.439 173 M N 2.590 122.330 119.600 0.233 0.000 2.209 173 M HA 0.602 5.082 4.480 -0.000 0.000 0.355 173 M C 0.851 177.219 176.300 0.114 0.000 1.171 173 M CA -0.583 54.825 55.300 0.180 0.000 1.069 173 M CB 1.431 34.115 32.600 0.139 0.000 1.622 173 M HN 0.722 nan 8.290 nan 0.000 0.459 174 G N 1.659 110.429 108.800 -0.050 0.000 2.990 174 G HA2 0.491 4.451 3.960 -0.000 0.000 0.208 174 G HA3 0.491 4.451 3.960 -0.000 0.000 0.208 174 G C -1.355 173.388 174.900 -0.261 0.000 1.334 174 G CA -0.624 44.362 45.100 -0.191 0.000 1.024 174 G HN 0.625 nan 8.290 nan 0.000 0.574 175 K N 0.196 120.431 120.400 -0.275 0.000 2.213 175 K HA 0.352 4.672 4.320 -0.000 0.000 0.270 175 K C -0.864 175.680 176.600 -0.093 0.000 1.002 175 K CA -0.630 55.495 56.287 -0.269 0.000 0.868 175 K CB 0.940 33.284 32.500 -0.260 0.000 1.093 175 K HN 0.509 nan 8.250 nan 0.000 0.454 176 Y N 3.109 123.329 120.300 -0.134 0.000 2.326 176 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 176 Y C -0.789 175.132 175.900 0.034 0.000 1.240 176 Y CA -0.753 57.291 58.100 -0.093 0.000 1.365 176 Y CB 0.168 38.483 38.460 -0.242 0.000 1.289 176 Y HN 0.540 nan 8.280 nan 0.000 0.548 177 Y N -1.848 118.559 120.300 0.178 0.000 2.670 177 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 177 Y C -1.099 174.845 175.900 0.073 0.000 1.185 177 Y CA -1.602 56.552 58.100 0.090 0.000 1.053 177 Y CB 0.788 39.251 38.460 0.004 0.000 1.298 177 Y HN 0.638 nan 8.280 nan 0.000 0.459 178 T N 2.527 117.145 114.554 0.107 0.000 2.845 178 T HA 0.387 4.736 4.350 -0.000 0.000 0.288 178 T C -1.063 173.686 174.700 0.082 0.000 0.980 178 T CA -0.505 61.605 62.100 0.017 0.000 1.071 178 T CB 0.962 69.858 68.868 0.047 0.000 0.941 178 T HN 0.631 nan 8.240 nan 0.000 0.487 179 Q N 2.063 121.862 119.800 -0.003 0.000 2.269 179 Q HA 0.483 4.823 4.340 -0.000 0.000 0.263 179 Q C 0.836 176.848 176.000 0.019 0.000 0.983 179 Q CA -0.217 55.625 55.803 0.064 0.000 0.777 179 Q CB 1.015 29.817 28.738 0.106 0.000 1.273 179 Q HN 0.863 nan 8.270 nan 0.000 0.440 180 G N 4.147 112.966 108.800 0.032 0.000 2.684 180 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.358 180 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.358 180 G C 0.404 175.307 174.900 0.004 0.000 1.164 180 G CA 0.972 46.083 45.100 0.018 0.000 0.935 180 G HN 0.822 nan 8.290 nan 0.000 0.574 181 D N 1.870 122.268 120.400 -0.002 0.000 2.355 181 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 181 D C 1.098 177.383 176.300 -0.026 0.000 1.004 181 D CA 0.886 54.880 54.000 -0.010 0.000 0.880 181 D CB 0.240 41.036 40.800 -0.006 0.000 0.911 181 D HN 0.479 nan 8.370 nan 0.000 0.528 182 K N 0.060 120.435 120.400 -0.042 0.000 2.281 182 K HA 0.540 4.860 4.320 -0.000 0.000 0.242 182 K C -0.627 175.896 176.600 -0.128 0.000 0.971 182 K CA -0.823 55.420 56.287 -0.073 0.000 0.834 182 K CB 2.982 35.439 32.500 -0.072 0.000 1.181 182 K HN -0.317 nan 8.250 nan 0.000 0.435 183 V N 3.333 123.153 119.914 -0.157 0.000 2.328 183 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 183 V C -0.418 175.503 176.094 -0.288 0.000 1.021 183 V CA -0.748 61.404 62.300 -0.245 0.000 0.838 183 V CB 0.400 32.062 31.823 -0.269 0.000 0.999 183 V HN 0.515 nan 8.190 nan 0.000 0.447 184 L N 5.215 126.144 121.223 -0.491 0.000 2.322 184 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 184 L C -0.205 176.415 176.870 -0.417 0.000 1.036 184 L CA -0.382 54.170 54.840 -0.480 0.000 0.807 184 L CB 1.796 43.491 42.059 -0.607 0.000 1.226 184 L HN 0.560 nan 8.230 nan 0.000 0.433 185 M N 4.130 123.642 119.600 -0.148 0.000 2.190 185 M HA 0.442 4.922 4.480 -0.000 0.000 0.312 185 M C -2.593 173.680 176.300 -0.044 0.000 0.990 185 M CA -1.698 53.579 55.300 -0.039 0.000 0.927 185 M CB 2.570 35.155 32.600 -0.025 0.000 1.571 185 M HN 0.150 nan 8.290 nan 0.000 0.427 186 P HA 0.129 nan 4.420 nan 0.000 0.267 186 P C -1.495 175.746 177.300 -0.099 0.000 1.205 186 P CA 0.042 62.979 63.100 -0.272 0.000 0.765 186 P CB 0.421 31.524 31.700 -0.996 0.000 0.828 187 L N 3.649 124.955 121.223 0.139 0.000 2.404 187 L HA 0.725 5.065 4.340 -0.000 0.000 0.272 187 L C -0.892 176.205 176.870 0.377 0.000 0.980 187 L CA -0.456 54.554 54.840 0.283 0.000 0.836 187 L CB 1.428 43.645 42.059 0.263 0.000 1.238 187 L HN 0.333 nan 8.230 nan 0.000 0.408 188 A N 4.891 127.968 122.820 0.428 0.000 2.340 188 A HA 0.835 5.155 4.320 -0.000 0.000 0.331 188 A C -1.208 176.481 177.584 0.175 0.000 1.140 188 A CA -0.527 51.694 52.037 0.307 0.000 0.801 188 A CB 1.338 20.523 19.000 0.308 0.000 1.234 188 A HN 0.750 nan 8.150 nan 0.000 0.469 189 I N 0.951 121.540 120.570 0.031 0.000 2.533 189 I HA 0.579 4.749 4.170 -0.000 0.000 0.290 189 I C -0.649 175.381 176.117 -0.145 0.000 1.056 189 I CA -0.335 60.825 61.300 -0.233 0.000 1.057 189 I CB 2.260 40.014 38.000 -0.410 0.000 1.240 189 I HN 0.777 nan 8.210 nan 0.000 0.423 190 Q N 7.550 127.256 119.800 -0.157 0.000 2.316 190 Q HA 0.777 5.117 4.340 -0.000 0.000 0.264 190 Q C -1.436 174.418 176.000 -0.244 0.000 0.987 190 Q CA -0.613 55.102 55.803 -0.147 0.000 0.852 190 Q CB 2.010 30.741 28.738 -0.012 0.000 1.287 190 Q HN 0.650 nan 8.270 nan 0.000 0.448 191 V N -0.986 118.682 119.914 -0.411 0.000 3.155 191 V HA 0.595 4.715 4.120 -0.000 0.000 0.313 191 V C -0.863 175.001 176.094 -0.383 0.000 1.162 191 V CA -0.976 61.102 62.300 -0.370 0.000 1.048 191 V CB 1.941 33.547 31.823 -0.363 0.000 1.092 191 V HN 1.003 nan 8.190 nan 0.000 0.447 192 H N 0.727 119.645 119.070 -0.254 0.000 2.517 192 H HA 0.401 4.957 4.556 -0.000 0.000 0.317 192 H C 0.567 175.849 175.328 -0.077 0.000 1.080 192 H CA 0.025 56.031 56.048 -0.071 0.000 1.301 192 H CB 1.270 31.142 29.762 0.184 0.000 1.425 192 H HN 0.927 nan 8.280 nan 0.000 0.471 193 H N 4.044 123.058 119.070 -0.094 0.000 2.489 193 H HA -0.067 4.489 4.556 -0.000 0.000 0.293 193 H C 1.606 176.950 175.328 0.026 0.000 1.066 193 H CA 1.330 57.294 56.048 -0.141 0.000 1.305 193 H CB 0.030 29.361 29.762 -0.718 0.000 1.386 193 H HN 0.768 nan 8.280 nan 0.000 0.551 194 A N 0.184 123.363 122.820 0.599 0.000 2.019 194 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 194 A C 2.498 180.244 177.584 0.270 0.000 1.164 194 A CA 2.007 54.302 52.037 0.430 0.000 0.644 194 A CB -0.437 18.642 19.000 0.131 0.000 0.805 194 A HN 0.347 nan 8.150 nan 0.000 0.449 195 V N -5.960 113.962 119.914 0.012 0.000 3.570 195 V HA 0.287 4.406 4.120 -0.000 0.000 0.257 195 V C 0.587 176.562 176.094 -0.199 0.000 1.272 195 V CA -0.139 62.073 62.300 -0.146 0.000 1.079 195 V CB -0.605 30.953 31.823 -0.443 0.000 0.829 195 V HN 0.342 nan 8.190 nan 0.000 0.454 196 C N 1.968 121.202 119.300 -0.111 0.000 2.441 196 C HA 0.735 5.195 4.460 -0.000 0.000 0.318 196 C C -0.545 174.534 174.990 0.150 0.000 1.222 196 C CA -0.675 58.265 59.018 -0.130 0.000 1.474 196 C CB 1.115 28.772 27.740 -0.138 0.000 2.125 196 C HN 0.536 nan 8.230 nan 0.000 0.479 197 D N 1.190 121.853 120.400 0.439 0.000 2.487 197 D HA 0.327 4.967 4.640 -0.000 0.000 0.262 197 D C 1.220 177.679 176.300 0.266 0.000 1.130 197 D CA -0.223 53.988 54.000 0.352 0.000 1.038 197 D CB 0.821 41.857 40.800 0.394 0.000 1.142 197 D HN 0.657 nan 8.370 nan 0.000 0.575 198 G N 0.149 109.005 108.800 0.093 0.000 2.513 198 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 198 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 198 G C 1.397 176.329 174.900 0.054 0.000 1.160 198 G CA 0.690 45.813 45.100 0.040 0.000 0.767 198 G HN 0.472 nan 8.290 nan 0.000 0.571 199 F N 1.548 121.433 119.950 -0.109 0.000 2.063 199 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 199 F C 2.745 178.393 175.800 -0.254 0.000 1.105 199 F CA 2.658 60.522 58.000 -0.226 0.000 1.215 199 F CB -0.337 38.441 39.000 -0.371 0.000 0.972 199 F HN 0.328 nan 8.300 nan 0.000 0.483 200 H N -1.116 117.869 119.070 -0.143 0.000 2.389 200 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 200 H C 2.205 177.433 175.328 -0.166 0.000 1.081 200 H CA 1.686 57.560 56.048 -0.290 0.000 1.345 200 H CB -0.552 29.087 29.762 -0.204 0.000 1.393 200 H HN 0.225 nan 8.280 nan 0.000 0.520 201 V N 0.081 120.034 119.914 0.066 0.000 2.488 201 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 201 V C 2.558 178.635 176.094 -0.028 0.000 1.046 201 V CA 1.570 63.937 62.300 0.111 0.000 1.053 201 V CB -0.802 31.109 31.823 0.146 0.000 0.679 201 V HN 0.638 nan 8.190 nan 0.000 0.458 202 G N 0.217 108.950 108.800 -0.111 0.000 2.433 202 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 202 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 202 G C 1.658 176.424 174.900 -0.222 0.000 1.186 202 G CA 1.036 46.053 45.100 -0.138 0.000 0.779 202 G HN 0.431 nan 8.290 nan 0.000 0.543 203 R N -0.344 119.894 120.500 -0.436 0.000 2.096 203 R HA -0.105 4.234 4.340 -0.000 0.000 0.240 203 R C 2.471 178.584 176.300 -0.311 0.000 1.139 203 R CA 1.941 57.762 56.100 -0.466 0.000 0.952 203 R CB -0.372 29.421 30.300 -0.846 0.000 0.854 203 R HN 0.392 nan 8.270 nan 0.000 0.436 204 M N 0.589 120.039 119.600 -0.251 0.000 2.117 204 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 204 M C 1.987 178.182 176.300 -0.174 0.000 1.065 204 M CA 1.651 56.846 55.300 -0.175 0.000 1.114 204 M CB -0.151 32.410 32.600 -0.066 0.000 1.361 204 M HN 0.331 nan 8.290 nan 0.000 0.408 205 L N 0.415 121.573 121.223 -0.108 0.000 2.046 205 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 205 L C 2.118 178.927 176.870 -0.102 0.000 1.077 205 L CA 1.055 55.852 54.840 -0.070 0.000 0.747 205 L CB -0.918 41.136 42.059 -0.009 0.000 0.896 205 L HN 0.349 nan 8.230 nan 0.000 0.432 206 N N 0.031 118.662 118.700 -0.114 0.000 2.188 206 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 206 N C 1.706 177.138 175.510 -0.131 0.000 1.018 206 N CA 1.111 54.104 53.050 -0.095 0.000 0.858 206 N CB -0.073 38.364 38.487 -0.083 0.000 0.989 206 N HN 0.425 nan 8.380 nan 0.000 0.426 207 E N 0.130 120.203 120.200 -0.212 0.000 2.208 207 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 207 E C 1.735 178.008 176.600 -0.546 0.000 0.988 207 E CA 0.201 56.388 56.400 -0.356 0.000 0.828 207 E CB -0.006 29.437 29.700 -0.429 0.000 0.763 207 E HN 0.122 nan 8.360 nan 0.000 0.478 208 L N 1.229 122.203 121.223 -0.415 0.000 2.046 208 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 208 L C 2.336 179.089 176.870 -0.195 0.000 1.077 208 L CA 1.801 56.416 54.840 -0.375 0.000 0.747 208 L CB -0.390 41.498 42.059 -0.286 0.000 0.896 208 L HN -0.008 nan 8.230 nan 0.000 0.432 209 Q N -0.247 119.486 119.800 -0.111 0.000 2.050 209 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 209 Q C 2.330 178.335 176.000 0.008 0.000 0.980 209 Q CA 2.285 58.068 55.803 -0.033 0.000 0.840 209 Q CB -0.459 28.269 28.738 -0.017 0.000 0.898 209 Q HN 0.722 nan 8.270 nan 0.000 0.424 210 Q N -1.219 118.590 119.800 0.016 0.000 2.030 210 Q HA -0.215 4.124 4.340 -0.000 0.000 0.204 210 Q C 1.949 178.077 176.000 0.215 0.000 0.986 210 Q CA 1.780 57.642 55.803 0.099 0.000 0.843 210 Q CB -0.394 28.399 28.738 0.092 0.000 0.904 210 Q HN 0.664 nan 8.270 nan 0.000 0.420 211 Y N -0.549 119.712 120.300 -0.064 0.000 2.224 211 Y HA -0.274 4.276 4.550 -0.000 0.000 0.289 211 Y C 2.685 178.541 175.900 -0.072 0.000 1.146 211 Y CA 0.451 58.503 58.100 -0.080 0.000 1.182 211 Y CB -0.004 38.336 38.460 -0.201 0.000 0.983 211 Y HN 0.357 nan 8.280 nan 0.000 0.524 212 C N -0.172 119.144 119.300 0.028 0.000 2.435 212 C HA -0.143 4.317 4.460 -0.000 0.000 0.279 212 C C 2.014 177.130 174.990 0.210 0.000 1.321 212 C CA 0.732 59.737 59.018 -0.021 0.000 1.752 212 C CB -0.751 26.905 27.740 -0.140 0.000 1.959 212 C HN 0.529 nan 8.230 nan 0.000 0.500 213 D N 0.355 120.846 120.400 0.153 0.000 2.277 213 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 213 D C 1.915 178.304 176.300 0.148 0.000 0.962 213 D CA 0.947 55.033 54.000 0.144 0.000 0.865 213 D CB -0.273 40.584 40.800 0.095 0.000 0.939 213 D HN 0.620 nan 8.370 nan 0.000 0.510 214 E N -1.079 119.222 120.200 0.167 0.000 2.489 214 E HA 0.010 4.360 4.350 -0.000 0.000 0.204 214 E C 0.065 176.764 176.600 0.164 0.000 1.006 214 E CA -0.561 55.915 56.400 0.127 0.000 0.936 214 E CB 0.511 30.265 29.700 0.090 0.000 1.002 214 E HN 0.132 nan 8.360 nan 0.000 0.488 215 W N 2.556 123.873 121.300 0.028 0.000 2.264 215 W HA -0.033 4.627 4.660 -0.000 0.000 0.331 215 W C 0.662 177.192 176.519 0.019 0.000 1.364 215 W CA 0.464 57.819 57.345 0.017 0.000 1.253 215 W CB 0.570 30.090 29.460 0.100 0.000 1.215 215 W HN -0.022 nan 8.180 nan 0.000 0.561 216 Q N 4.481 124.009 119.800 -0.453 0.000 2.282 216 Q HA 0.269 4.609 4.340 -0.000 0.000 0.206 216 Q C 1.118 176.662 176.000 -0.759 0.000 0.878 216 Q CA 0.470 56.016 55.803 -0.429 0.000 0.944 216 Q CB 0.299 28.905 28.738 -0.220 0.000 1.100 216 Q HN 0.842 nan 8.270 nan 0.000 0.509 217 G N 0.000 107.754 108.800 -1.744 0.000 5.446 217 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 217 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 217 G CA 0.000 44.028 45.100 -1.787 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925