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 3gur_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVWGNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.361 177.300 0.102 0.000 1.155 1 P CA 0.000 63.144 63.100 0.073 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 M N 0.371 120.056 119.600 0.142 0.000 2.232 2 M HA 0.330 4.907 4.480 0.162 0.000 0.321 2 M C -0.101 176.302 176.300 0.172 0.000 1.101 2 M CA 0.719 56.117 55.300 0.163 0.000 1.181 2 M CB 0.519 33.231 32.600 0.185 0.000 1.432 2 M HN 0.253 nan 8.290 nan 0.000 0.457 3 T N 2.913 117.571 114.554 0.174 0.000 2.792 3 T HA 0.557 5.004 4.350 0.162 0.000 0.280 3 T C -1.044 173.755 174.700 0.166 0.000 0.990 3 T CA -0.658 61.552 62.100 0.184 0.000 0.960 3 T CB 1.184 70.184 68.868 0.220 0.000 0.939 3 T HN 0.412 nan 8.240 nan 0.000 0.439 4 L N 3.480 124.765 121.223 0.104 0.000 2.287 4 L HA 0.769 5.206 4.340 0.162 0.000 0.287 4 L C 0.178 176.916 176.870 -0.220 0.000 1.022 4 L CA -0.060 54.754 54.840 -0.043 0.000 0.814 4 L CB 0.792 42.850 42.059 -0.003 0.000 1.217 4 L HN 0.738 nan 8.230 nan 0.000 0.420 5 G N 3.632 111.998 108.800 -0.724 0.000 2.372 5 G HA2 0.537 4.594 3.960 0.162 0.000 0.323 5 G HA3 0.537 4.594 3.960 0.162 0.000 0.323 5 G C -1.891 172.715 174.900 -0.491 0.000 1.152 5 G CA -0.169 44.357 45.100 -0.957 0.000 0.906 5 G HN 0.570 nan 8.290 nan 0.000 0.460 6 Y N 0.498 120.596 120.300 -0.337 0.000 2.741 6 Y HA 0.433 5.086 4.550 0.172 0.000 0.339 6 Y C -1.016 174.797 175.900 -0.144 0.000 1.226 6 Y CA -2.069 55.848 58.100 -0.305 0.000 1.072 6 Y CB 0.760 39.124 38.460 -0.159 0.000 1.331 6 Y HN 0.682 nan 8.280 nan 0.000 0.453 7 W N 2.400 123.282 121.300 -0.697 0.000 2.160 7 W HA 0.099 4.852 4.660 0.154 0.000 0.352 7 W C 0.968 177.380 176.519 -0.178 0.000 1.288 7 W CA 0.117 57.205 57.345 -0.429 0.000 1.279 7 W CB 0.354 29.446 29.460 -0.613 0.000 1.181 7 W HN 0.481 nan 8.180 nan 0.000 0.593 8 N N 3.717 122.549 118.700 0.219 0.000 3.243 8 N HA 0.101 4.938 4.740 0.162 0.000 0.310 8 N C -0.930 174.645 175.510 0.107 0.000 1.313 8 N CA 0.033 53.168 53.050 0.141 0.000 1.204 8 N CB -0.979 37.575 38.487 0.112 0.000 1.483 8 N HN 0.410 nan 8.380 nan 0.000 0.553 9 I N -3.646 117.008 120.570 0.141 0.000 3.343 9 I HA 0.522 4.789 4.170 0.162 0.000 0.315 9 I C 1.279 177.492 176.117 0.161 0.000 1.153 9 I CA -1.212 60.144 61.300 0.093 0.000 0.952 9 I CB 1.644 39.676 38.000 0.054 0.000 1.287 9 I HN -0.182 nan 8.210 nan 0.000 0.472 10 R N 1.412 121.927 120.500 0.026 0.000 2.126 10 R HA 0.099 4.536 4.340 0.162 0.000 0.224 10 R C 1.308 177.711 176.300 0.172 0.000 1.128 10 R CA 2.477 58.575 56.100 -0.003 0.000 0.895 10 R CB -1.071 29.066 30.300 -0.273 0.000 0.817 10 R HN 1.136 nan 8.270 nan 0.000 0.435 11 G N -0.260 108.616 108.800 0.127 0.000 2.594 11 G HA2 -0.361 3.696 3.960 0.162 0.000 0.297 11 G HA3 -0.361 3.696 3.960 0.162 0.000 0.297 11 G C 0.577 175.585 174.900 0.180 0.000 1.273 11 G CA 0.471 45.760 45.100 0.314 0.000 0.974 11 G HN 0.406 nan 8.290 nan 0.000 0.552 12 L N 1.234 122.532 121.223 0.125 0.000 2.552 12 L HA 0.248 4.685 4.340 0.162 0.000 0.227 12 L C 3.012 179.677 176.870 -0.341 0.000 1.146 12 L CA 1.125 55.898 54.840 -0.111 0.000 0.858 12 L CB -0.384 41.627 42.059 -0.080 0.000 0.969 12 L HN 0.699 nan 8.230 nan 0.000 0.451 13 A N -1.606 120.893 122.820 -0.535 0.000 2.218 13 A HA -0.119 4.298 4.320 0.162 0.000 0.209 13 A C 1.861 179.426 177.584 -0.032 0.000 1.168 13 A CA 0.322 52.125 52.037 -0.391 0.000 0.804 13 A CB -0.416 18.312 19.000 -0.453 0.000 0.834 13 A HN 0.353 nan 8.150 nan 0.000 0.482 14 H N 0.694 119.743 119.070 -0.036 0.000 2.267 14 H HA -0.091 4.920 4.556 0.758 0.000 0.297 14 H C 2.311 177.728 175.328 0.149 0.000 1.080 14 H CA 2.267 58.368 56.048 0.088 0.000 1.278 14 H CB -0.164 29.648 29.762 0.083 0.000 1.365 14 H HN 0.386 nan 8.280 nan 0.000 0.489 15 S N -0.327 115.450 115.700 0.129 0.000 2.383 15 S HA -0.140 4.427 4.470 0.162 0.000 0.229 15 S C 2.375 177.003 174.600 0.047 0.000 1.030 15 S CA 1.405 59.685 58.200 0.133 0.000 1.002 15 S CB -0.275 63.002 63.200 0.128 0.000 0.829 15 S HN 0.348 nan 8.310 nan 0.000 0.467 16 I N 1.156 121.699 120.570 -0.045 0.000 2.202 16 I HA -0.175 4.092 4.170 0.162 0.000 0.242 16 I C 2.644 178.639 176.117 -0.204 0.000 1.091 16 I CA 1.184 62.400 61.300 -0.141 0.000 1.368 16 I CB -0.259 37.643 38.000 -0.164 0.000 1.058 16 I HN 0.163 nan 8.210 nan 0.000 0.410 17 R N 0.489 120.903 120.500 -0.145 0.000 2.096 17 R HA -0.115 4.322 4.340 0.162 0.000 0.235 17 R C 2.307 178.463 176.300 -0.241 0.000 1.127 17 R CA 1.206 57.189 56.100 -0.194 0.000 0.968 17 R CB -0.452 29.899 30.300 0.085 0.000 0.861 17 R HN 0.348 nan 8.270 nan 0.000 0.440 18 L N 0.348 121.545 121.223 -0.042 0.000 2.093 18 L HA -0.166 4.271 4.340 0.162 0.000 0.208 18 L C 2.343 179.259 176.870 0.077 0.000 1.085 18 L CA 0.627 55.523 54.840 0.094 0.000 0.755 18 L CB -0.280 42.016 42.059 0.394 0.000 0.904 18 L HN 0.156 nan 8.230 nan 0.000 0.435 19 L N -0.525 120.604 121.223 -0.157 0.000 2.072 19 L HA -0.124 4.313 4.340 0.162 0.000 0.205 19 L C 2.265 178.928 176.870 -0.345 0.000 1.079 19 L CA 1.504 56.023 54.840 -0.535 0.000 0.752 19 L CB -0.276 41.331 42.059 -0.752 0.000 0.906 19 L HN 0.075 nan 8.230 nan 0.000 0.436 20 L N -0.571 120.429 121.223 -0.372 0.000 2.042 20 L HA -0.211 4.226 4.340 0.162 0.000 0.210 20 L C 2.641 179.342 176.870 -0.283 0.000 1.076 20 L CA 1.307 55.899 54.840 -0.414 0.000 0.749 20 L CB -0.706 40.848 42.059 -0.841 0.000 0.893 20 L HN 0.319 nan 8.230 nan 0.000 0.432 21 E N -0.686 119.343 120.200 -0.285 0.000 2.047 21 E HA -0.247 4.200 4.350 0.162 0.000 0.191 21 E C 2.075 178.606 176.600 -0.115 0.000 0.987 21 E CA 1.296 57.569 56.400 -0.212 0.000 0.799 21 E CB -0.414 28.987 29.700 -0.499 0.000 0.752 21 E HN 0.466 nan 8.360 nan 0.000 0.449 22 Y N 2.166 122.360 120.300 -0.175 0.000 2.241 22 Y HA -0.216 4.430 4.550 0.160 0.000 0.286 22 Y C 2.278 178.052 175.900 -0.209 0.000 1.166 22 Y CA 2.155 60.173 58.100 -0.137 0.000 1.203 22 Y CB -0.176 38.295 38.460 0.017 0.000 0.977 22 Y HN 0.054 nan 8.280 nan 0.000 0.529 23 T N -3.823 110.572 114.554 -0.266 0.000 3.144 23 T HA 0.105 4.552 4.350 0.162 0.000 0.249 23 T C 0.482 174.940 174.700 -0.404 0.000 1.089 23 T CA 0.466 62.256 62.100 -0.517 0.000 0.989 23 T CB -0.213 68.167 68.868 -0.813 0.000 0.992 23 T HN 0.334 nan 8.240 nan 0.000 0.540 24 D N 0.902 121.158 120.400 -0.241 0.000 2.911 24 D HA -0.131 4.607 4.640 0.162 0.000 0.227 24 D C -0.489 175.780 176.300 -0.051 0.000 1.164 24 D CA 0.628 54.552 54.000 -0.127 0.000 0.782 24 D CB -1.631 39.093 40.800 -0.126 0.000 1.094 24 D HN 0.516 nan 8.370 nan 0.000 0.425 25 S N -0.174 115.501 115.700 -0.041 0.000 2.562 25 S HA 0.186 4.754 4.470 0.162 0.000 0.281 25 S C 0.493 175.192 174.600 0.165 0.000 1.333 25 S CA -0.187 58.044 58.200 0.053 0.000 1.052 25 S CB 1.703 64.909 63.200 0.010 0.000 0.884 25 S HN 0.265 nan 8.310 nan 0.000 0.506 26 S N 3.134 118.917 115.700 0.138 0.000 2.416 26 S HA 0.479 5.046 4.470 0.162 0.000 0.287 26 S C -0.878 173.843 174.600 0.201 0.000 1.139 26 S CA -0.673 57.600 58.200 0.122 0.000 1.058 26 S CB -0.551 62.688 63.200 0.065 0.000 0.967 26 S HN 0.591 nan 8.310 nan 0.000 0.495 27 Y N 1.527 121.832 120.300 0.008 0.000 2.534 27 Y HA 0.739 5.388 4.550 0.166 0.000 0.345 27 Y C -0.808 175.104 175.900 0.021 0.000 1.031 27 Y CA -1.230 56.880 58.100 0.017 0.000 1.022 27 Y CB 0.854 39.319 38.460 0.007 0.000 1.292 27 Y HN 0.540 nan 8.280 nan 0.000 0.459 28 E N 1.583 121.809 120.200 0.044 0.000 2.263 28 E HA 0.486 4.933 4.350 0.162 0.000 0.264 28 E C -1.528 175.120 176.600 0.081 0.000 0.923 28 E CA -0.930 55.457 56.400 -0.022 0.000 0.802 28 E CB 1.738 31.449 29.700 0.018 0.000 1.228 28 E HN 0.846 nan 8.360 nan 0.000 0.417 29 E N 1.932 122.154 120.200 0.036 0.000 2.224 29 E HA 0.211 4.658 4.350 0.162 0.000 0.265 29 E C -1.289 175.302 176.600 -0.014 0.000 0.878 29 E CA -0.903 55.530 56.400 0.056 0.000 0.759 29 E CB 1.882 31.641 29.700 0.099 0.000 1.164 29 E HN 0.050 nan 8.360 nan 0.000 0.414 30 K N 3.348 123.713 120.400 -0.058 0.000 2.266 30 K HA 0.186 4.603 4.320 0.162 0.000 0.274 30 K C -1.103 175.296 176.600 -0.336 0.000 1.090 30 K CA -0.299 55.876 56.287 -0.186 0.000 0.925 30 K CB 0.257 32.701 32.500 -0.093 0.000 1.225 30 K HN 0.211 nan 8.250 nan 0.000 0.458 31 K N 3.807 124.031 120.400 -0.294 0.000 2.211 31 K HA 0.267 4.684 4.320 0.162 0.000 0.275 31 K C -0.889 175.524 176.600 -0.313 0.000 1.024 31 K CA -0.645 55.523 56.287 -0.198 0.000 0.887 31 K CB 0.929 33.405 32.500 -0.040 0.000 1.084 31 K HN 0.352 nan 8.250 nan 0.000 0.463 32 Y N 0.478 120.756 120.300 -0.036 0.000 2.361 32 Y HA 0.265 4.910 4.550 0.159 0.000 0.332 32 Y C 0.576 176.638 175.900 0.271 0.000 1.101 32 Y CA -0.698 57.422 58.100 0.033 0.000 1.137 32 Y CB 1.843 40.143 38.460 -0.267 0.000 1.207 32 Y HN 0.416 nan 8.280 nan 0.000 0.463 33 T N 4.496 119.315 114.554 0.442 0.000 2.794 33 T HA 0.370 4.817 4.350 0.162 0.000 0.280 33 T C -0.377 174.578 174.700 0.425 0.000 0.987 33 T CA -0.706 61.609 62.100 0.360 0.000 0.993 33 T CB 0.649 69.637 68.868 0.200 0.000 0.939 33 T HN 0.559 nan 8.240 nan 0.000 0.449 34 M N 2.576 122.318 119.600 0.236 0.000 2.274 34 M HA 0.558 5.135 4.480 0.162 0.000 0.344 34 M C 0.715 177.069 176.300 0.090 0.000 1.161 34 M CA -0.336 54.996 55.300 0.054 0.000 1.126 34 M CB 0.570 32.965 32.600 -0.341 0.000 1.522 34 M HN 0.746 nan 8.290 nan 0.000 0.461 35 G N 2.244 111.108 108.800 0.108 0.000 2.572 35 G HA2 0.205 4.262 3.960 0.162 0.000 0.261 35 G HA3 0.205 4.262 3.960 0.162 0.000 0.261 35 G C -0.777 174.149 174.900 0.043 0.000 1.197 35 G CA -0.663 44.481 45.100 0.072 0.000 0.870 35 G HN 0.727 nan 8.290 nan 0.000 0.548 36 D N -0.109 120.274 120.400 -0.029 0.000 2.368 36 D HA 0.403 5.140 4.640 0.162 0.000 0.240 36 D C 0.905 176.988 176.300 -0.362 0.000 1.169 36 D CA 0.299 54.232 54.000 -0.112 0.000 0.906 36 D CB 1.034 41.783 40.800 -0.086 0.000 1.187 36 D HN 0.523 nan 8.370 nan 0.000 0.435 37 A N 1.941 124.413 122.820 -0.580 0.000 2.483 37 A HA 0.292 4.709 4.320 0.162 0.000 0.238 37 A C -1.433 175.897 177.584 -0.424 0.000 1.070 37 A CA -0.604 50.886 52.037 -0.913 0.000 0.770 37 A CB 0.061 18.676 19.000 -0.642 0.000 1.008 37 A HN 0.470 nan 8.150 nan 0.000 0.497 38 P HA 0.115 nan 4.420 nan 0.000 0.275 38 P C -0.370 176.707 177.300 -0.372 0.000 1.310 38 P CA 0.448 63.332 63.100 -0.361 0.000 0.904 38 P CB 0.546 32.163 31.700 -0.139 0.000 1.381 39 D N -2.315 117.868 120.400 -0.361 0.000 2.473 39 D HA -0.054 4.683 4.640 0.162 0.000 0.230 39 D C 0.103 176.431 176.300 0.046 0.000 1.097 39 D CA -0.366 53.582 54.000 -0.087 0.000 0.861 39 D CB -0.718 40.059 40.800 -0.039 0.000 1.114 39 D HN -0.096 nan 8.370 nan 0.000 0.500 40 Y N 1.186 121.483 120.300 -0.005 0.000 3.477 40 Y HA -0.204 4.444 4.550 0.163 0.000 0.216 40 Y C -0.147 175.757 175.900 0.007 0.000 1.296 40 Y CA -0.297 57.788 58.100 -0.025 0.000 1.535 40 Y CB -2.800 35.633 38.460 -0.045 0.000 1.482 40 Y HN 0.091 nan 8.280 nan 0.000 0.597 41 D N 0.878 121.355 120.400 0.128 0.000 2.662 41 D HA -0.005 4.733 4.640 0.162 0.000 0.233 41 D C 1.000 177.413 176.300 0.188 0.000 1.129 41 D CA 0.768 54.846 54.000 0.131 0.000 0.851 41 D CB 0.635 41.491 40.800 0.095 0.000 1.152 41 D HN 0.428 nan 8.370 nan 0.000 0.507 42 R N 2.166 122.801 120.500 0.226 0.000 2.509 42 R HA 0.057 4.494 4.340 0.162 0.000 0.300 42 R C 1.895 178.394 176.300 0.331 0.000 0.985 42 R CA 0.366 56.685 56.100 0.365 0.000 1.092 42 R CB 0.212 30.766 30.300 0.424 0.000 1.237 42 R HN 0.566 nan 8.270 nan 0.000 0.546 43 S N 0.810 116.642 115.700 0.220 0.000 2.374 43 S HA -0.288 4.279 4.470 0.162 0.000 0.227 43 S C 1.849 176.550 174.600 0.168 0.000 1.037 43 S CA 1.031 59.323 58.200 0.154 0.000 1.024 43 S CB -0.159 63.111 63.200 0.115 0.000 0.861 43 S HN 0.341 nan 8.310 nan 0.000 0.456 44 Q N -0.151 119.796 119.800 0.246 0.000 2.096 44 Q HA -0.195 4.242 4.340 0.162 0.000 0.208 44 Q C 1.958 178.159 176.000 0.336 0.000 0.993 44 Q CA 2.025 58.014 55.803 0.309 0.000 0.862 44 Q CB -0.325 28.652 28.738 0.398 0.000 0.915 44 Q HN 0.912 nan 8.270 nan 0.000 0.416 45 W N -0.023 121.275 121.300 -0.005 0.000 2.453 45 W HA -0.129 4.633 4.660 0.171 0.000 0.289 45 W C 1.191 177.592 176.519 -0.198 0.000 1.215 45 W CA 0.241 57.327 57.345 -0.430 0.000 1.297 45 W CB 0.159 29.187 29.460 -0.719 0.000 1.113 45 W HN 0.165 nan 8.180 nan 0.000 0.551 46 L N 1.726 122.798 121.223 -0.251 0.000 2.313 46 L HA -0.074 4.363 4.340 0.162 0.000 0.214 46 L C 1.429 178.153 176.870 -0.243 0.000 1.119 46 L CA 1.415 56.047 54.840 -0.347 0.000 0.809 46 L CB -1.284 40.747 42.059 -0.046 0.000 0.933 46 L HN -0.035 nan 8.230 nan 0.000 0.449 47 N N -1.090 117.526 118.700 -0.140 0.000 2.336 47 N HA -0.030 4.807 4.740 0.162 0.000 0.189 47 N C 1.340 176.793 175.510 -0.094 0.000 1.113 47 N CA 0.294 53.305 53.050 -0.066 0.000 0.858 47 N CB 0.485 38.975 38.487 0.005 0.000 0.970 47 N HN 0.437 nan 8.380 nan 0.000 0.471 48 E N -0.249 119.819 120.200 -0.220 0.000 2.508 48 E HA 0.091 4.539 4.350 0.162 0.000 0.217 48 E C 1.482 177.817 176.600 -0.442 0.000 0.896 48 E CA -0.059 56.230 56.400 -0.186 0.000 1.118 48 E CB 0.550 30.264 29.700 0.024 0.000 1.133 48 E HN 0.056 nan 8.360 nan 0.000 0.526 49 K N 0.203 120.062 120.400 -0.901 0.000 2.074 49 K HA -0.142 4.275 4.320 0.162 0.000 0.209 49 K C 0.663 176.722 176.600 -0.902 0.000 1.048 49 K CA 1.481 56.897 56.287 -1.451 0.000 0.926 49 K CB -0.062 31.345 32.500 -1.821 0.000 0.713 49 K HN 0.066 nan 8.250 nan 0.000 0.444 50 F N 0.186 119.927 119.950 -0.348 0.000 2.639 50 F HA 0.241 4.867 4.527 0.165 0.000 0.300 50 F C 0.634 176.335 175.800 -0.166 0.000 1.109 50 F CA -0.106 57.767 58.000 -0.211 0.000 1.335 50 F CB 0.714 39.614 39.000 -0.166 0.000 1.014 50 F HN -0.156 nan 8.300 nan 0.000 0.537 51 K N 0.095 120.454 120.400 -0.069 0.000 2.537 51 K HA 0.341 4.758 4.320 0.162 0.000 0.206 51 K C 0.773 177.322 176.600 -0.084 0.000 1.041 51 K CA 0.110 56.365 56.287 -0.053 0.000 1.090 51 K CB 0.435 32.911 32.500 -0.040 0.000 0.833 51 K HN 0.316 nan 8.250 nan 0.000 0.493 52 L N -0.760 120.382 121.223 -0.134 0.000 2.766 52 L HA 0.258 4.695 4.340 0.162 0.000 0.242 52 L C 0.962 177.749 176.870 -0.138 0.000 1.136 52 L CA 0.024 54.763 54.840 -0.168 0.000 0.933 52 L CB 0.901 42.769 42.059 -0.319 0.000 1.241 52 L HN 0.350 nan 8.230 nan 0.000 0.522 53 G N 1.031 109.769 108.800 -0.103 0.000 2.137 53 G HA2 -0.262 3.795 3.960 0.162 0.000 0.237 53 G HA3 -0.262 3.795 3.960 0.162 0.000 0.237 53 G C 0.049 174.896 174.900 -0.088 0.000 1.002 53 G CA -0.171 44.881 45.100 -0.081 0.000 0.702 53 G HN 0.196 nan 8.290 nan 0.000 0.515 54 L N 0.489 121.649 121.223 -0.104 0.000 2.305 54 L HA 0.370 4.808 4.340 0.162 0.000 0.281 54 L C 1.312 178.114 176.870 -0.114 0.000 1.085 54 L CA -0.953 53.836 54.840 -0.084 0.000 0.813 54 L CB 0.753 42.772 42.059 -0.066 0.000 1.157 54 L HN -0.042 nan 8.230 nan 0.000 0.436 55 D N 2.269 122.576 120.400 -0.154 0.000 2.117 55 D HA -0.126 4.612 4.640 0.162 0.000 0.197 55 D C 0.071 175.952 176.300 -0.698 0.000 0.987 55 D CA 1.987 55.734 54.000 -0.421 0.000 0.829 55 D CB 0.085 40.628 40.800 -0.429 0.000 0.961 55 D HN 0.287 nan 8.370 nan 0.000 0.460 56 F N 0.214 120.176 119.950 0.020 0.000 2.691 56 F HA 0.318 4.942 4.527 0.161 0.000 0.371 56 F C -2.349 173.463 175.800 0.021 0.000 1.159 56 F CA -2.240 55.779 58.000 0.031 0.000 1.174 56 F CB 1.571 40.592 39.000 0.036 0.000 1.419 56 F HN -0.372 nan 8.300 nan 0.000 0.514 57 P HA 0.023 nan 4.420 nan 0.000 0.260 57 P C -0.299 177.115 177.300 0.191 0.000 1.172 57 P CA 0.636 63.751 63.100 0.025 0.000 0.760 57 P CB 0.477 31.947 31.700 -0.383 0.000 0.773 58 N N 2.349 121.225 118.700 0.295 0.000 3.185 58 N HA 0.425 5.263 4.740 0.162 0.000 0.238 58 N C -2.023 173.480 175.510 -0.011 0.000 1.451 58 N CA -0.522 52.639 53.050 0.185 0.000 0.888 58 N CB 0.973 39.540 38.487 0.134 0.000 1.413 58 N HN 0.078 nan 8.380 nan 0.000 0.511 59 L N 1.919 123.033 121.223 -0.182 0.000 2.381 59 L HA 0.594 5.031 4.340 0.162 0.000 0.274 59 L C -2.107 174.804 176.870 0.068 0.000 0.988 59 L CA -1.541 53.140 54.840 -0.266 0.000 0.824 59 L CB 2.358 43.950 42.059 -0.780 0.000 1.263 59 L HN 0.437 nan 8.230 nan 0.000 0.410 60 P HA 0.232 nan 4.420 nan 0.000 0.276 60 P C -1.690 175.581 177.300 -0.048 0.000 1.244 60 P CA -0.240 62.817 63.100 -0.072 0.000 0.801 60 P CB 0.853 32.371 31.700 -0.304 0.000 1.006 61 Y N 0.190 120.469 120.300 -0.036 0.000 2.536 61 Y HA 0.764 5.416 4.550 0.170 0.000 0.347 61 Y C -1.581 174.323 175.900 0.007 0.000 1.000 61 Y CA -1.934 56.163 58.100 -0.005 0.000 1.051 61 Y CB 1.082 39.564 38.460 0.037 0.000 1.259 61 Y HN 0.219 nan 8.280 nan 0.000 0.468 62 L N 4.321 125.687 121.223 0.239 0.000 2.356 62 L HA 0.611 5.048 4.340 0.162 0.000 0.277 62 L C -1.530 175.454 176.870 0.191 0.000 0.996 62 L CA -0.823 54.122 54.840 0.175 0.000 0.822 62 L CB 1.471 43.564 42.059 0.057 0.000 1.256 62 L HN 0.674 nan 8.230 nan 0.000 0.413 63 I N 3.820 124.524 120.570 0.223 0.000 2.330 63 I HA 0.301 4.568 4.170 0.162 0.000 0.286 63 I C -0.622 175.572 176.117 0.128 0.000 1.025 63 I CA -0.265 61.122 61.300 0.144 0.000 1.197 63 I CB 0.950 39.038 38.000 0.146 0.000 1.358 63 I HN 0.563 nan 8.210 nan 0.000 0.467 64 D N 5.573 126.039 120.400 0.109 0.000 2.458 64 D HA 0.512 5.250 4.640 0.162 0.000 0.258 64 D C 0.810 177.191 176.300 0.134 0.000 1.134 64 D CA 0.478 54.573 54.000 0.159 0.000 0.915 64 D CB 0.969 41.938 40.800 0.281 0.000 1.028 64 D HN 0.854 nan 8.370 nan 0.000 0.508 65 G N 2.861 111.709 108.800 0.079 0.000 2.561 65 G HA2 -0.398 3.660 3.960 0.162 0.000 0.289 65 G HA3 -0.398 3.660 3.960 0.162 0.000 0.289 65 G C 1.269 176.151 174.900 -0.030 0.000 1.169 65 G CA 0.833 45.949 45.100 0.026 0.000 0.980 65 G HN 0.698 nan 8.290 nan 0.000 0.550 66 T N -1.732 112.751 114.554 -0.119 0.000 2.962 66 T HA 0.064 4.511 4.350 0.162 0.000 0.270 66 T C 1.056 175.650 174.700 -0.178 0.000 1.088 66 T CA 1.751 63.743 62.100 -0.180 0.000 1.127 66 T CB -0.236 68.469 68.868 -0.272 0.000 0.883 66 T HN 0.703 nan 8.240 nan 0.000 0.493 67 H N 2.257 121.304 119.070 -0.038 0.000 2.742 67 H HA 0.469 5.122 4.556 0.163 0.000 0.302 67 H C -0.137 175.107 175.328 -0.139 0.000 1.069 67 H CA -0.081 55.897 56.048 -0.116 0.000 1.446 67 H CB 0.534 30.173 29.762 -0.204 0.000 1.462 67 H HN 0.413 nan 8.280 nan 0.000 0.499 68 K N 5.035 125.438 120.400 0.006 0.000 2.559 68 K HA 0.432 4.850 4.320 0.162 0.000 0.249 68 K C -0.484 176.097 176.600 -0.032 0.000 0.958 68 K CA -0.345 55.930 56.287 -0.019 0.000 0.901 68 K CB 1.569 34.055 32.500 -0.024 0.000 1.124 68 K HN 0.424 nan 8.250 nan 0.000 0.437 69 I N 1.853 122.399 120.570 -0.041 0.000 2.433 69 I HA 0.332 4.599 4.170 0.162 0.000 0.292 69 I C 0.462 176.607 176.117 0.048 0.000 1.001 69 I CA -0.720 60.552 61.300 -0.046 0.000 1.119 69 I CB 2.028 39.920 38.000 -0.181 0.000 1.289 69 I HN 0.571 nan 8.210 nan 0.000 0.438 70 T N 1.283 115.879 114.554 0.069 0.000 2.905 70 T HA 0.583 5.030 4.350 0.162 0.000 0.283 70 T C -0.759 173.964 174.700 0.039 0.000 1.031 70 T CA -0.749 61.405 62.100 0.089 0.000 1.002 70 T CB 1.692 70.644 68.868 0.141 0.000 1.200 70 T HN 0.518 nan 8.240 nan 0.000 0.560 71 Q N 0.129 119.945 119.800 0.027 0.000 2.913 71 Q HA -0.125 4.312 4.340 0.162 0.000 0.133 71 Q C 1.117 177.102 176.000 -0.024 0.000 1.532 71 Q CA 0.707 56.509 55.803 -0.003 0.000 0.409 71 Q CB -1.413 27.315 28.738 -0.016 0.000 0.617 71 Q HN 1.192 nan 8.270 nan 0.000 0.320 72 S N 1.253 116.935 115.700 -0.029 0.000 2.382 72 S HA -0.139 4.429 4.470 0.162 0.000 0.228 72 S C 1.185 175.755 174.600 -0.049 0.000 1.027 72 S CA 1.295 59.463 58.200 -0.053 0.000 0.991 72 S CB 0.075 63.243 63.200 -0.053 0.000 0.823 72 S HN 0.605 nan 8.310 nan 0.000 0.469 73 N N 2.580 121.263 118.700 -0.028 0.000 2.244 73 N HA 0.101 4.938 4.740 0.162 0.000 0.183 73 N C 1.913 177.358 175.510 -0.108 0.000 1.016 73 N CA 1.389 54.416 53.050 -0.038 0.000 0.866 73 N CB -0.836 37.659 38.487 0.013 0.000 0.980 73 N HN 0.625 nan 8.380 nan 0.000 0.430 74 A N 1.183 123.957 122.820 -0.076 0.000 1.898 74 A HA -0.010 4.407 4.320 0.162 0.000 0.216 74 A C 2.299 179.837 177.584 -0.077 0.000 1.181 74 A CA 0.703 52.693 52.037 -0.079 0.000 0.620 74 A CB -0.530 18.440 19.000 -0.050 0.000 0.819 74 A HN 0.180 nan 8.150 nan 0.000 0.442 75 I N -0.386 120.145 120.570 -0.066 0.000 2.179 75 I HA -0.275 3.992 4.170 0.162 0.000 0.242 75 I C 2.447 178.529 176.117 -0.059 0.000 1.088 75 I CA 1.211 62.489 61.300 -0.037 0.000 1.357 75 I CB -0.473 37.495 38.000 -0.054 0.000 1.051 75 I HN 0.289 nan 8.210 nan 0.000 0.409 76 L N 0.376 121.511 121.223 -0.147 0.000 1.989 76 L HA -0.223 4.214 4.340 0.162 0.000 0.211 76 L C 2.813 179.435 176.870 -0.413 0.000 1.071 76 L CA 1.619 56.317 54.840 -0.237 0.000 0.749 76 L CB -0.535 41.408 42.059 -0.194 0.000 0.890 76 L HN 0.171 nan 8.230 nan 0.000 0.431 77 R N -1.499 118.670 120.500 -0.552 0.000 2.152 77 R HA -0.211 4.226 4.340 0.162 0.000 0.232 77 R C 2.209 178.347 176.300 -0.270 0.000 1.117 77 R CA 1.427 57.142 56.100 -0.641 0.000 0.981 77 R CB -0.469 29.513 30.300 -0.529 0.000 0.870 77 R HN 0.326 nan 8.270 nan 0.000 0.451 78 Y N 1.424 121.567 120.300 -0.262 0.000 2.163 78 Y HA -0.124 4.521 4.550 0.158 0.000 0.288 78 Y C 1.863 177.673 175.900 -0.151 0.000 1.136 78 Y CA 1.285 59.271 58.100 -0.190 0.000 1.147 78 Y CB -0.172 38.188 38.460 -0.166 0.000 0.987 78 Y HN -0.130 nan 8.280 nan 0.000 0.509 79 I N 0.370 120.793 120.570 -0.244 0.000 2.252 79 I HA -0.270 3.997 4.170 0.162 0.000 0.245 79 I C 2.696 178.729 176.117 -0.139 0.000 1.102 79 I CA 1.219 62.378 61.300 -0.234 0.000 1.385 79 I CB -0.834 37.086 38.000 -0.133 0.000 1.064 79 I HN 0.307 nan 8.210 nan 0.000 0.414 80 A N 0.980 123.707 122.820 -0.155 0.000 1.902 80 A HA -0.203 4.214 4.320 0.162 0.000 0.217 80 A C 2.434 179.993 177.584 -0.041 0.000 1.181 80 A CA 1.537 53.545 52.037 -0.049 0.000 0.623 80 A CB -0.585 18.418 19.000 0.005 0.000 0.818 80 A HN 0.307 nan 8.150 nan 0.000 0.443 81 R N -0.464 119.960 120.500 -0.127 0.000 2.096 81 R HA -0.113 4.324 4.340 0.162 0.000 0.235 81 R C 2.191 178.376 176.300 -0.191 0.000 1.127 81 R CA 1.548 57.575 56.100 -0.122 0.000 0.968 81 R CB -0.291 29.930 30.300 -0.131 0.000 0.861 81 R HN 0.499 nan 8.270 nan 0.000 0.440 82 K N -0.310 119.891 120.400 -0.331 0.000 2.160 82 K HA -0.145 4.273 4.320 0.162 0.000 0.206 82 K C 0.941 177.182 176.600 -0.599 0.000 1.047 82 K CA 1.185 57.161 56.287 -0.519 0.000 0.930 82 K CB 0.017 32.080 32.500 -0.729 0.000 0.720 82 K HN 0.421 nan 8.250 nan 0.000 0.450 83 H N -0.333 118.674 119.070 -0.104 0.000 2.475 83 H HA 0.172 4.830 4.556 0.169 0.000 0.276 83 H C -0.402 174.912 175.328 -0.022 0.000 1.126 83 H CA -0.295 55.717 56.048 -0.060 0.000 1.023 83 H CB 0.334 30.062 29.762 -0.058 0.000 1.669 83 H HN 0.161 nan 8.280 nan 0.000 0.573 84 N N 1.258 119.978 118.700 0.034 0.000 2.714 84 N HA -0.183 4.654 4.740 0.162 0.000 0.252 84 N C -0.117 175.444 175.510 0.084 0.000 1.014 84 N CA 0.353 53.432 53.050 0.047 0.000 0.735 84 N CB -1.498 37.011 38.487 0.038 0.000 0.924 84 N HN 0.494 nan 8.380 nan 0.000 0.540 85 L N -0.430 120.857 121.223 0.107 0.000 3.048 85 L HA 0.291 4.728 4.340 0.162 0.000 0.234 85 L C 0.025 177.018 176.870 0.205 0.000 1.318 85 L CA -0.210 54.711 54.840 0.135 0.000 1.109 85 L CB 0.348 42.484 42.059 0.129 0.000 1.480 85 L HN 0.190 nan 8.230 nan 0.000 0.495 86 C N -0.774 118.628 119.300 0.169 0.000 2.971 86 C HA 0.689 5.246 4.460 0.162 0.000 0.310 86 C C 1.040 176.106 174.990 0.127 0.000 1.285 86 C CA -1.046 58.100 59.018 0.213 0.000 1.593 86 C CB 1.647 29.518 27.740 0.218 0.000 2.076 86 C HN 0.613 nan 8.230 nan 0.000 0.472 87 G N 0.496 109.366 108.800 0.118 0.000 2.380 87 G HA2 0.325 4.383 3.960 0.162 0.000 0.242 87 G HA3 0.325 4.383 3.960 0.162 0.000 0.242 87 G C 0.243 175.194 174.900 0.086 0.000 1.298 87 G CA 0.341 45.495 45.100 0.091 0.000 0.878 87 G HN 0.941 nan 8.290 nan 0.000 0.542 88 E N 0.672 120.914 120.200 0.071 0.000 2.192 88 E HA 0.054 4.501 4.350 0.162 0.000 0.196 88 E C 1.895 178.527 176.600 0.053 0.000 0.922 88 E CA 0.341 56.776 56.400 0.059 0.000 0.924 88 E CB 0.238 29.969 29.700 0.052 0.000 0.911 88 E HN 0.600 nan 8.360 nan 0.000 0.478 89 S N 0.461 116.192 115.700 0.051 0.000 2.589 89 S HA -0.006 4.562 4.470 0.162 0.000 0.265 89 S C 1.045 175.676 174.600 0.051 0.000 1.342 89 S CA -0.063 58.164 58.200 0.046 0.000 1.005 89 S CB 1.454 64.678 63.200 0.041 0.000 0.909 89 S HN 0.249 nan 8.310 nan 0.000 0.555 90 E N 1.252 121.478 120.200 0.045 0.000 2.085 90 E HA -0.186 4.261 4.350 0.162 0.000 0.194 90 E C 1.957 178.590 176.600 0.055 0.000 0.994 90 E CA 1.938 58.366 56.400 0.047 0.000 0.801 90 E CB -0.321 29.402 29.700 0.039 0.000 0.743 90 E HN 0.791 nan 8.360 nan 0.000 0.453 91 K N 0.234 120.665 120.400 0.051 0.000 2.032 91 K HA -0.235 4.182 4.320 0.162 0.000 0.209 91 K C 2.120 178.767 176.600 0.078 0.000 1.048 91 K CA 1.863 58.185 56.287 0.059 0.000 0.927 91 K CB -0.148 32.378 32.500 0.043 0.000 0.712 91 K HN 0.142 nan 8.250 nan 0.000 0.441 92 E N 0.245 120.489 120.200 0.073 0.000 2.085 92 E HA -0.237 4.210 4.350 0.162 0.000 0.194 92 E C 2.243 178.902 176.600 0.098 0.000 0.994 92 E CA 1.680 58.133 56.400 0.088 0.000 0.801 92 E CB 0.055 29.802 29.700 0.077 0.000 0.743 92 E HN 0.395 nan 8.360 nan 0.000 0.453 93 Q N 0.017 119.869 119.800 0.088 0.000 2.079 93 Q HA -0.140 4.297 4.340 0.162 0.000 0.200 93 Q C 2.265 178.320 176.000 0.092 0.000 0.974 93 Q CA 1.028 56.886 55.803 0.092 0.000 0.840 93 Q CB -0.054 28.733 28.738 0.081 0.000 0.898 93 Q HN 0.343 nan 8.270 nan 0.000 0.430 94 I N 0.421 121.044 120.570 0.088 0.000 2.142 94 I HA -0.315 3.952 4.170 0.162 0.000 0.240 94 I C 2.339 178.522 176.117 0.109 0.000 1.078 94 I CA 1.360 62.712 61.300 0.086 0.000 1.343 94 I CB -0.218 37.830 38.000 0.080 0.000 1.046 94 I HN 0.119 nan 8.210 nan 0.000 0.405 95 R N 0.408 121.008 120.500 0.166 0.000 2.081 95 R HA -0.219 4.218 4.340 0.162 0.000 0.235 95 R C 2.252 178.658 176.300 0.177 0.000 1.131 95 R CA 1.672 57.934 56.100 0.272 0.000 0.960 95 R CB -0.435 30.120 30.300 0.426 0.000 0.856 95 R HN 0.459 nan 8.270 nan 0.000 0.436 96 E N 1.007 121.283 120.200 0.126 0.000 2.058 96 E HA -0.227 4.220 4.350 0.162 0.000 0.194 96 E C 1.084 177.720 176.600 0.062 0.000 0.997 96 E CA 1.731 58.161 56.400 0.049 0.000 0.801 96 E CB 0.062 29.780 29.700 0.029 0.000 0.746 96 E HN 0.230 nan 8.360 nan 0.000 0.450 97 D N 0.632 121.083 120.400 0.086 0.000 2.084 97 D HA -0.153 4.584 4.640 0.162 0.000 0.194 97 D C 2.151 178.472 176.300 0.035 0.000 0.990 97 D CA 1.142 55.190 54.000 0.081 0.000 0.826 97 D CB -0.339 40.503 40.800 0.070 0.000 0.971 97 D HN 0.319 nan 8.370 nan 0.000 0.453 98 I N 0.651 121.221 120.570 0.000 0.000 2.151 98 I HA -0.273 3.994 4.170 0.162 0.000 0.243 98 I C 2.508 178.552 176.117 -0.120 0.000 1.080 98 I CA 0.907 62.161 61.300 -0.077 0.000 1.339 98 I CB -0.223 37.698 38.000 -0.132 0.000 1.039 98 I HN -0.010 nan 8.210 nan 0.000 0.409 99 L N 0.244 121.401 121.223 -0.109 0.000 2.027 99 L HA -0.223 4.214 4.340 0.162 0.000 0.206 99 L C 2.684 179.599 176.870 0.075 0.000 1.074 99 L CA 1.507 56.284 54.840 -0.105 0.000 0.745 99 L CB -0.640 41.415 42.059 -0.007 0.000 0.898 99 L HN 0.336 nan 8.230 nan 0.000 0.433 100 E N 0.341 120.605 120.200 0.107 0.000 2.130 100 E HA -0.258 4.190 4.350 0.162 0.000 0.196 100 E C 1.784 178.464 176.600 0.132 0.000 0.998 100 E CA 1.509 58.011 56.400 0.170 0.000 0.806 100 E CB 0.058 29.891 29.700 0.221 0.000 0.738 100 E HN 0.510 nan 8.360 nan 0.000 0.459 101 N N 0.028 118.766 118.700 0.063 0.000 2.251 101 N HA -0.135 4.702 4.740 0.162 0.000 0.181 101 N C 1.918 177.430 175.510 0.003 0.000 1.019 101 N CA 0.956 54.025 53.050 0.032 0.000 0.862 101 N CB -0.216 38.275 38.487 0.006 0.000 0.992 101 N HN 0.176 nan 8.380 nan 0.000 0.429 102 Q N 0.610 120.372 119.800 -0.063 0.000 2.050 102 Q HA -0.029 4.408 4.340 0.162 0.000 0.202 102 Q C 1.637 177.600 176.000 -0.062 0.000 0.980 102 Q CA 1.460 57.179 55.803 -0.140 0.000 0.840 102 Q CB -0.369 28.184 28.738 -0.309 0.000 0.898 102 Q HN 0.189 nan 8.270 nan 0.000 0.424 103 F N -0.459 119.510 119.950 0.031 0.000 2.171 103 F HA -0.160 4.484 4.527 0.195 0.000 0.300 103 F C 2.157 177.961 175.800 0.007 0.000 1.090 103 F CA 1.422 59.416 58.000 -0.010 0.000 1.293 103 F CB -0.589 38.326 39.000 -0.142 0.000 1.013 103 F HN 0.236 nan 8.300 nan 0.000 0.486 104 M N 0.385 120.098 119.600 0.189 0.000 2.159 104 M HA -0.197 4.381 4.480 0.162 0.000 0.263 104 M C 1.597 177.951 176.300 0.091 0.000 1.063 104 M CA 1.763 57.136 55.300 0.122 0.000 1.110 104 M CB -0.671 31.982 32.600 0.088 0.000 1.374 104 M HN -0.087 nan 8.290 nan 0.000 0.411 105 D N -0.664 119.773 120.400 0.062 0.000 2.097 105 D HA -0.105 4.632 4.640 0.162 0.000 0.195 105 D C 2.044 178.381 176.300 0.062 0.000 0.989 105 D CA 1.672 55.694 54.000 0.036 0.000 0.827 105 D CB -0.358 40.438 40.800 -0.008 0.000 0.966 105 D HN 0.349 nan 8.370 nan 0.000 0.456 106 S N 0.175 115.932 115.700 0.095 0.000 2.359 106 S HA -0.197 4.370 4.470 0.162 0.000 0.224 106 S C 1.875 176.568 174.600 0.154 0.000 1.035 106 S CA 1.032 59.316 58.200 0.140 0.000 1.018 106 S CB -0.098 63.236 63.200 0.223 0.000 0.876 106 S HN 0.258 nan 8.310 nan 0.000 0.448 107 R N 0.857 121.451 120.500 0.157 0.000 2.080 107 R HA -0.091 4.346 4.340 0.162 0.000 0.236 107 R C 2.343 178.723 176.300 0.134 0.000 1.137 107 R CA 1.767 57.959 56.100 0.154 0.000 0.943 107 R CB -0.363 30.025 30.300 0.146 0.000 0.846 107 R HN 0.388 nan 8.270 nan 0.000 0.431 108 M N 0.308 119.965 119.600 0.095 0.000 2.159 108 M HA -0.202 4.375 4.480 0.162 0.000 0.263 108 M C 2.346 178.667 176.300 0.036 0.000 1.063 108 M CA 1.774 57.106 55.300 0.053 0.000 1.110 108 M CB -0.190 32.428 32.600 0.030 0.000 1.374 108 M HN 0.278 nan 8.290 nan 0.000 0.411 109 Q N 0.108 119.948 119.800 0.065 0.000 2.096 109 Q HA -0.207 4.230 4.340 0.162 0.000 0.204 109 Q C 2.061 178.085 176.000 0.040 0.000 0.982 109 Q CA 1.294 57.149 55.803 0.086 0.000 0.850 109 Q CB -0.257 28.569 28.738 0.147 0.000 0.901 109 Q HN 0.369 nan 8.270 nan 0.000 0.422 110 L N 0.293 121.526 121.223 0.017 0.000 2.093 110 L HA -0.080 4.357 4.340 0.162 0.000 0.208 110 L C 2.068 178.810 176.870 -0.213 0.000 1.085 110 L CA 1.866 56.550 54.840 -0.259 0.000 0.755 110 L CB -0.669 41.312 42.059 -0.130 0.000 0.904 110 L HN 0.125 nan 8.230 nan 0.000 0.435 111 A N -0.479 122.288 122.820 -0.087 0.000 1.873 111 A HA -0.252 4.165 4.320 0.162 0.000 0.215 111 A C 2.436 179.965 177.584 -0.092 0.000 1.186 111 A CA 1.843 53.760 52.037 -0.200 0.000 0.616 111 A CB -0.633 18.314 19.000 -0.087 0.000 0.823 111 A HN 0.483 nan 8.150 nan 0.000 0.442 112 K N -0.633 119.726 120.400 -0.068 0.000 2.103 112 K HA -0.183 4.234 4.320 0.162 0.000 0.207 112 K C 1.900 178.490 176.600 -0.016 0.000 1.048 112 K CA 1.738 58.003 56.287 -0.036 0.000 0.930 112 K CB -0.303 32.182 32.500 -0.024 0.000 0.716 112 K HN 0.352 nan 8.250 nan 0.000 0.444 113 L N 0.960 122.139 121.223 -0.074 0.000 2.027 113 L HA -0.131 4.307 4.340 0.162 0.000 0.206 113 L C 1.994 178.925 176.870 0.101 0.000 1.074 113 L CA 1.709 56.520 54.840 -0.048 0.000 0.745 113 L CB -0.595 41.300 42.059 -0.272 0.000 0.898 113 L HN 0.273 nan 8.230 nan 0.000 0.433 114 C N -1.177 118.104 119.300 -0.033 0.000 2.500 114 C HA 0.004 4.561 4.460 0.162 0.000 0.273 114 C C 2.116 176.950 174.990 -0.261 0.000 1.428 114 C CA 0.051 59.026 59.018 -0.072 0.000 1.766 114 C CB -1.469 26.213 27.740 -0.095 0.000 1.817 114 C HN 0.578 nan 8.230 nan 0.000 0.543 115 Y N -0.341 119.846 120.300 -0.188 0.000 2.462 115 Y HA 0.182 4.826 4.550 0.158 0.000 0.261 115 Y C 1.028 176.885 175.900 -0.070 0.000 1.146 115 Y CA 0.294 58.291 58.100 -0.172 0.000 1.283 115 Y CB -0.026 38.295 38.460 -0.231 0.000 1.090 115 Y HN 0.200 nan 8.280 nan 0.000 0.526 116 D N 1.480 121.950 120.400 0.117 0.000 2.312 116 D HA 0.055 4.792 4.640 0.162 0.000 0.252 116 D C -1.682 174.695 176.300 0.128 0.000 1.150 116 D CA -1.900 52.166 54.000 0.111 0.000 0.870 116 D CB 1.692 42.555 40.800 0.104 0.000 1.153 116 D HN 0.040 nan 8.370 nan 0.000 0.457 117 P HA -0.112 nan 4.420 nan 0.000 0.219 117 P C 0.228 177.601 177.300 0.122 0.000 1.146 117 P CA 0.801 63.959 63.100 0.097 0.000 0.808 117 P CB 0.413 32.156 31.700 0.070 0.000 0.779 118 D N -1.386 119.080 120.400 0.111 0.000 2.352 118 D HA 0.025 4.762 4.640 0.162 0.000 0.236 118 D C 1.251 177.619 176.300 0.113 0.000 1.148 118 D CA -0.297 53.759 54.000 0.093 0.000 0.844 118 D CB -1.051 39.781 40.800 0.053 0.000 0.933 118 D HN 0.053 nan 8.370 nan 0.000 0.507 119 F N 2.011 121.978 119.950 0.029 0.000 2.045 119 F HA -0.334 4.290 4.527 0.161 0.000 0.297 119 F C 2.098 177.925 175.800 0.045 0.000 1.114 119 F CA 1.849 59.871 58.000 0.037 0.000 1.207 119 F CB 0.063 39.099 39.000 0.059 0.000 0.964 119 F HN -0.098 nan 8.300 nan 0.000 0.486 120 E N 0.416 120.595 120.200 -0.036 0.000 2.085 120 E HA -0.183 4.264 4.350 0.162 0.000 0.194 120 E C 2.317 178.823 176.600 -0.158 0.000 0.994 120 E CA 2.467 58.783 56.400 -0.141 0.000 0.801 120 E CB -0.380 29.357 29.700 0.061 0.000 0.743 120 E HN 0.491 nan 8.360 nan 0.000 0.453 121 K N -0.013 120.338 120.400 -0.081 0.000 2.305 121 K HA 0.086 4.503 4.320 0.162 0.000 0.199 121 K C 1.954 178.509 176.600 -0.075 0.000 1.047 121 K CA 1.073 57.325 56.287 -0.059 0.000 0.976 121 K CB -0.448 32.042 32.500 -0.017 0.000 0.765 121 K HN 0.165 nan 8.250 nan 0.000 0.474 122 L N -0.429 120.729 121.223 -0.108 0.000 2.354 122 L HA 0.109 4.546 4.340 0.162 0.000 0.212 122 L C 2.627 179.426 176.870 -0.118 0.000 1.091 122 L CA 0.464 55.253 54.840 -0.085 0.000 0.828 122 L CB 0.051 42.086 42.059 -0.041 0.000 0.973 122 L HN 0.313 nan 8.230 nan 0.000 0.461 123 K N 1.142 121.372 120.400 -0.283 0.000 2.071 123 K HA -0.225 4.192 4.320 0.162 0.000 0.217 123 K C -0.549 176.035 176.600 -0.026 0.000 1.054 123 K CA 2.312 58.446 56.287 -0.254 0.000 0.937 123 K CB -0.893 31.299 32.500 -0.513 0.000 0.719 123 K HN 0.191 nan 8.250 nan 0.000 0.454 124 P HA -0.125 nan 4.420 nan 0.000 0.218 124 P C 0.432 177.748 177.300 0.026 0.000 1.149 124 P CA 1.483 64.583 63.100 -0.001 0.000 0.817 124 P CB 0.022 31.708 31.700 -0.023 0.000 0.785 125 E N -0.909 119.305 120.200 0.023 0.000 2.110 125 E HA -0.198 4.249 4.350 0.162 0.000 0.193 125 E C 2.110 178.737 176.600 0.045 0.000 0.988 125 E CA 0.981 57.395 56.400 0.024 0.000 0.804 125 E CB -0.989 28.721 29.700 0.018 0.000 0.745 125 E HN 0.305 nan 8.360 nan 0.000 0.458 126 Y N 0.443 120.720 120.300 -0.038 0.000 2.242 126 Y HA -0.191 4.454 4.550 0.159 0.000 0.291 126 Y C 1.752 177.653 175.900 0.001 0.000 1.137 126 Y CA 0.975 59.052 58.100 -0.038 0.000 1.181 126 Y CB 0.037 38.449 38.460 -0.080 0.000 0.989 126 Y HN 0.016 nan 8.280 nan 0.000 0.527 127 L N 0.603 121.912 121.223 0.144 0.000 2.093 127 L HA -0.194 4.243 4.340 0.162 0.000 0.208 127 L C 2.508 179.377 176.870 -0.002 0.000 1.085 127 L CA 1.629 56.526 54.840 0.095 0.000 0.755 127 L CB -1.333 40.810 42.059 0.140 0.000 0.904 127 L HN 0.342 nan 8.230 nan 0.000 0.435 128 Q N -0.619 119.174 119.800 -0.012 0.000 2.170 128 Q HA -0.153 4.285 4.340 0.162 0.000 0.203 128 Q C 1.966 177.930 176.000 -0.060 0.000 0.976 128 Q CA 1.752 57.539 55.803 -0.027 0.000 0.858 128 Q CB 0.163 28.891 28.738 -0.017 0.000 0.907 128 Q HN 0.518 nan 8.270 nan 0.000 0.433 129 A N 0.051 122.800 122.820 -0.117 0.000 2.081 129 A HA -0.033 4.384 4.320 0.162 0.000 0.214 129 A C 1.920 179.382 177.584 -0.203 0.000 1.158 129 A CA 0.291 52.236 52.037 -0.153 0.000 0.724 129 A CB -0.292 18.606 19.000 -0.171 0.000 0.826 129 A HN 0.368 nan 8.150 nan 0.000 0.463 130 L N 0.854 121.912 121.223 -0.274 0.000 2.013 130 L HA -0.076 4.361 4.340 0.162 0.000 0.212 130 L C -0.859 175.969 176.870 -0.071 0.000 1.073 130 L CA 2.514 57.206 54.840 -0.247 0.000 0.753 130 L CB -1.199 40.728 42.059 -0.220 0.000 0.890 130 L HN 0.160 nan 8.230 nan 0.000 0.432 131 P HA -0.173 nan 4.420 nan 0.000 0.216 131 P C 1.402 178.757 177.300 0.092 0.000 1.150 131 P CA 1.306 64.498 63.100 0.153 0.000 0.837 131 P CB 0.071 31.863 31.700 0.154 0.000 0.786 132 E N -0.624 119.574 120.200 -0.003 0.000 2.106 132 E HA -0.167 4.280 4.350 0.162 0.000 0.192 132 E C 1.991 178.516 176.600 -0.125 0.000 0.984 132 E CA 1.192 57.566 56.400 -0.044 0.000 0.806 132 E CB -0.979 28.683 29.700 -0.063 0.000 0.750 132 E HN 0.079 nan 8.360 nan 0.000 0.458 133 M N -0.341 119.165 119.600 -0.155 0.000 2.086 133 M HA -0.127 4.450 4.480 0.162 0.000 0.261 133 M C 1.910 178.080 176.300 -0.216 0.000 1.067 133 M CA 1.409 56.582 55.300 -0.212 0.000 1.116 133 M CB -0.075 32.429 32.600 -0.160 0.000 1.348 133 M HN 0.217 nan 8.290 nan 0.000 0.407 134 L N -0.210 120.898 121.223 -0.190 0.000 2.141 134 L HA -0.215 4.222 4.340 0.162 0.000 0.209 134 L C 2.532 178.979 176.870 -0.705 0.000 1.094 134 L CA 1.091 55.718 54.840 -0.356 0.000 0.763 134 L CB -0.718 41.053 42.059 -0.481 0.000 0.908 134 L HN 0.346 nan 8.230 nan 0.000 0.437 135 K N 0.243 120.301 120.400 -0.570 0.000 2.063 135 K HA -0.212 4.205 4.320 0.162 0.000 0.208 135 K C 2.140 178.645 176.600 -0.158 0.000 1.048 135 K CA 1.312 57.440 56.287 -0.264 0.000 0.928 135 K CB 0.025 32.581 32.500 0.093 0.000 0.713 135 K HN 0.078 nan 8.250 nan 0.000 0.442 136 L N 0.502 121.594 121.223 -0.217 0.000 2.017 136 L HA -0.192 4.245 4.340 0.162 0.000 0.208 136 L C 2.233 178.993 176.870 -0.183 0.000 1.073 136 L CA 1.705 56.402 54.840 -0.239 0.000 0.745 136 L CB -1.164 40.655 42.059 -0.399 0.000 0.894 136 L HN 0.211 nan 8.230 nan 0.000 0.432 137 Y N -0.945 119.281 120.300 -0.123 0.000 2.165 137 Y HA -0.228 4.428 4.550 0.176 0.000 0.286 137 Y C 3.017 178.978 175.900 0.103 0.000 1.155 137 Y CA 1.508 59.615 58.100 0.012 0.000 1.164 137 Y CB -1.156 37.285 38.460 -0.032 0.000 0.978 137 Y HN 0.186 nan 8.280 nan 0.000 0.513 138 S N -0.322 115.431 115.700 0.087 0.000 2.356 138 S HA -0.252 4.315 4.470 0.162 0.000 0.223 138 S C 1.942 176.590 174.600 0.079 0.000 1.032 138 S CA 1.642 59.875 58.200 0.056 0.000 1.005 138 S CB -0.259 62.962 63.200 0.036 0.000 0.867 138 S HN 0.577 nan 8.310 nan 0.000 0.449 139 Q N -1.035 118.815 119.800 0.083 0.000 2.170 139 Q HA -0.082 4.355 4.340 0.162 0.000 0.203 139 Q C 1.802 177.859 176.000 0.096 0.000 0.976 139 Q CA 1.513 57.362 55.803 0.076 0.000 0.858 139 Q CB -0.244 28.532 28.738 0.064 0.000 0.907 139 Q HN 0.663 nan 8.270 nan 0.000 0.433 140 F N 0.642 120.596 119.950 0.006 0.000 2.163 140 F HA -0.150 4.472 4.527 0.158 0.000 0.297 140 F C 1.880 177.667 175.800 -0.023 0.000 1.094 140 F CA 0.672 58.694 58.000 0.036 0.000 1.290 140 F CB -0.084 38.988 39.000 0.121 0.000 1.017 140 F HN 0.037 nan 8.300 nan 0.000 0.483 141 L N 0.309 121.500 121.223 -0.053 0.000 2.046 141 L HA 0.114 4.552 4.340 0.162 0.000 0.208 141 L C 1.763 178.458 176.870 -0.291 0.000 1.077 141 L CA 1.589 56.165 54.840 -0.439 0.000 0.747 141 L CB -1.327 40.319 42.059 -0.689 0.000 0.896 141 L HN 0.418 nan 8.230 nan 0.000 0.432 142 G N -0.251 108.451 108.800 -0.163 0.000 2.614 142 G HA2 -0.453 3.604 3.960 0.162 0.000 0.303 142 G HA3 -0.453 3.604 3.960 0.162 0.000 0.303 142 G C 0.698 175.527 174.900 -0.119 0.000 1.270 142 G CA 0.643 45.672 45.100 -0.117 0.000 0.988 142 G HN 0.441 nan 8.290 nan 0.000 0.551 143 K N 1.061 121.398 120.400 -0.105 0.000 2.504 143 K HA 0.188 4.605 4.320 0.162 0.000 0.199 143 K C 0.935 177.467 176.600 -0.114 0.000 1.028 143 K CA 0.148 56.380 56.287 -0.092 0.000 1.164 143 K CB 0.323 32.784 32.500 -0.065 0.000 0.877 143 K HN 0.497 nan 8.250 nan 0.000 0.508 144 Q N 1.171 120.879 119.800 -0.154 0.000 2.259 144 Q HA 0.093 4.530 4.340 0.162 0.000 0.249 144 Q C -1.629 174.242 176.000 -0.214 0.000 0.914 144 Q CA -1.966 53.745 55.803 -0.154 0.000 0.904 144 Q CB 0.924 29.567 28.738 -0.158 0.000 1.213 144 Q HN -0.050 nan 8.270 nan 0.000 0.428 145 P HA -0.090 nan 4.420 nan 0.000 0.222 145 P C -0.753 176.071 177.300 -0.793 0.000 1.153 145 P CA 1.078 63.858 63.100 -0.534 0.000 0.798 145 P CB 0.356 31.740 31.700 -0.526 0.000 0.796 146 W N -2.605 118.733 121.300 0.064 0.000 2.992 146 W HA 0.436 5.183 4.660 0.146 0.000 0.342 146 W C 0.867 177.405 176.519 0.033 0.000 1.176 146 W CA -0.870 56.571 57.345 0.160 0.000 1.118 146 W CB 0.020 29.591 29.460 0.186 0.000 1.457 146 W HN -0.356 nan 8.180 nan 0.000 0.573 147 F N 0.745 120.898 119.950 0.340 0.000 2.451 147 F HA -0.014 4.608 4.527 0.158 0.000 0.299 147 F C 1.667 177.568 175.800 0.169 0.000 1.101 147 F CA 1.212 59.333 58.000 0.200 0.000 1.436 147 F CB 0.002 39.137 39.000 0.224 0.000 1.074 147 F HN 0.069 nan 8.300 nan 0.000 0.553 148 L N -1.412 120.000 121.223 0.315 0.000 2.640 148 L HA 0.406 4.843 4.340 0.162 0.000 0.230 148 L C 1.281 178.229 176.870 0.130 0.000 1.123 148 L CA 0.436 55.391 54.840 0.192 0.000 0.900 148 L CB -0.332 41.821 42.059 0.158 0.000 1.146 148 L HN 0.305 nan 8.230 nan 0.000 0.484 149 G N 1.319 110.206 108.800 0.145 0.000 2.460 149 G HA2 -0.244 3.813 3.960 0.162 0.000 0.208 149 G HA3 -0.244 3.813 3.960 0.162 0.000 0.208 149 G C 0.160 175.172 174.900 0.186 0.000 1.185 149 G CA 0.130 45.291 45.100 0.102 0.000 1.262 149 G HN 0.225 nan 8.290 nan 0.000 0.522 150 D N 1.218 121.720 120.400 0.169 0.000 2.323 150 D HA 0.128 4.866 4.640 0.162 0.000 0.209 150 D C 0.774 177.255 176.300 0.303 0.000 0.973 150 D CA 0.851 54.974 54.000 0.204 0.000 0.874 150 D CB 0.513 41.386 40.800 0.122 0.000 0.930 150 D HN 0.488 nan 8.370 nan 0.000 0.521 151 K N 0.273 120.818 120.400 0.241 0.000 2.385 151 K HA 0.437 4.854 4.320 0.162 0.000 0.248 151 K C -0.497 176.031 176.600 -0.120 0.000 0.955 151 K CA -0.935 55.398 56.287 0.077 0.000 0.816 151 K CB 3.086 35.607 32.500 0.036 0.000 1.250 151 K HN -0.086 nan 8.250 nan 0.000 0.434 152 I N 2.496 122.685 120.570 -0.635 0.000 2.692 152 I HA 0.014 4.282 4.170 0.162 0.000 0.284 152 I C -0.119 175.879 176.117 -0.197 0.000 1.159 152 I CA 0.947 61.817 61.300 -0.717 0.000 1.423 152 I CB 0.543 37.696 38.000 -1.412 0.000 1.380 152 I HN 0.781 nan 8.210 nan 0.000 0.580 153 T N 2.954 117.487 114.554 -0.034 0.000 2.838 153 T HA 0.287 4.734 4.350 0.162 0.000 0.292 153 T C 0.596 175.392 174.700 0.159 0.000 1.113 153 T CA -0.671 61.464 62.100 0.058 0.000 1.008 153 T CB 1.037 69.902 68.868 -0.005 0.000 1.259 153 T HN 0.505 nan 8.240 nan 0.000 0.520 154 F N -0.006 120.021 119.950 0.128 0.000 2.307 154 F HA 0.088 4.704 4.527 0.148 0.000 0.301 154 F C 1.907 177.839 175.800 0.220 0.000 1.076 154 F CA 0.578 58.645 58.000 0.112 0.000 1.383 154 F CB -0.939 38.037 39.000 -0.040 0.000 1.055 154 F HN 0.317 nan 8.300 nan 0.000 0.526 155 V N 1.396 121.000 119.914 -0.516 0.000 2.667 155 V HA -0.204 4.013 4.120 0.162 0.000 0.252 155 V C 1.900 177.932 176.094 -0.102 0.000 1.065 155 V CA 2.192 64.285 62.300 -0.345 0.000 1.083 155 V CB -0.586 30.991 31.823 -0.410 0.000 0.692 155 V HN 0.369 nan 8.190 nan 0.000 0.468 156 D N -0.370 120.094 120.400 0.107 0.000 2.218 156 D HA -0.159 4.578 4.640 0.162 0.000 0.204 156 D C 1.895 178.198 176.300 0.004 0.000 0.976 156 D CA 1.375 55.528 54.000 0.255 0.000 0.853 156 D CB -0.074 40.962 40.800 0.394 0.000 0.939 156 D HN 0.526 nan 8.370 nan 0.000 0.481 157 F N 0.795 120.731 119.950 -0.024 0.000 2.234 157 F HA 0.051 4.623 4.527 0.075 0.000 0.296 157 F C 2.403 178.120 175.800 -0.138 0.000 1.089 157 F CA 0.261 58.217 58.000 -0.073 0.000 1.343 157 F CB -0.351 38.680 39.000 0.052 0.000 1.040 157 F HN -0.115 nan 8.300 nan 0.000 0.498 158 I N -0.171 120.398 120.570 -0.003 0.000 2.202 158 I HA -0.289 3.978 4.170 0.162 0.000 0.242 158 I C 2.683 178.406 176.117 -0.657 0.000 1.091 158 I CA 1.178 62.347 61.300 -0.219 0.000 1.368 158 I CB -0.831 37.068 38.000 -0.168 0.000 1.058 158 I HN 0.087 nan 8.210 nan 0.000 0.410 159 A N 0.508 122.719 122.820 -1.014 0.000 1.873 159 A HA -0.327 4.090 4.320 0.162 0.000 0.218 159 A C 2.342 179.572 177.584 -0.590 0.000 1.193 159 A CA 2.107 53.240 52.037 -1.507 0.000 0.629 159 A CB -1.297 16.979 19.000 -1.208 0.000 0.826 159 A HN 0.562 nan 8.150 nan 0.000 0.447 160 Y N 0.962 121.054 120.300 -0.347 0.000 2.165 160 Y HA -0.253 4.295 4.550 -0.003 0.000 0.286 160 Y C 2.051 177.835 175.900 -0.195 0.000 1.155 160 Y CA 2.215 60.134 58.100 -0.302 0.000 1.164 160 Y CB -0.426 37.380 38.460 -1.090 0.000 0.978 160 Y HN 0.458 nan 8.280 nan 0.000 0.513 161 D N -0.574 119.644 120.400 -0.304 0.000 2.117 161 D HA -0.155 4.582 4.640 0.162 0.000 0.198 161 D C 2.070 178.238 176.300 -0.219 0.000 0.982 161 D CA 1.779 55.678 54.000 -0.169 0.000 0.828 161 D CB -0.255 40.575 40.800 0.049 0.000 0.967 161 D HN 0.262 nan 8.370 nan 0.000 0.464 162 V N 0.440 120.204 119.914 -0.251 0.000 2.346 162 V HA -0.135 4.082 4.120 0.162 0.000 0.244 162 V C 2.713 178.741 176.094 -0.110 0.000 1.037 162 V CA 1.044 63.261 62.300 -0.139 0.000 1.029 162 V CB -0.496 31.279 31.823 -0.081 0.000 0.663 162 V HN 0.245 nan 8.190 nan 0.000 0.454 163 L N -0.245 120.873 121.223 -0.175 0.000 2.017 163 L HA -0.171 4.266 4.340 0.162 0.000 0.208 163 L C 2.742 179.581 176.870 -0.052 0.000 1.073 163 L CA 1.805 56.606 54.840 -0.065 0.000 0.745 163 L CB -0.664 41.395 42.059 -0.001 0.000 0.894 163 L HN 0.340 nan 8.230 nan 0.000 0.432 164 E N 0.983 121.067 120.200 -0.193 0.000 2.077 164 E HA -0.252 4.195 4.350 0.162 0.000 0.193 164 E C 2.281 178.845 176.600 -0.059 0.000 0.989 164 E CA 1.530 57.820 56.400 -0.183 0.000 0.800 164 E CB 0.026 29.417 29.700 -0.516 0.000 0.746 164 E HN 0.505 nan 8.360 nan 0.000 0.452 165 R N 0.148 120.603 120.500 -0.074 0.000 2.189 165 R HA -0.045 4.392 4.340 0.162 0.000 0.223 165 R C 1.601 177.978 176.300 0.128 0.000 1.092 165 R CA 1.679 57.791 56.100 0.021 0.000 0.989 165 R CB -0.412 29.869 30.300 -0.032 0.000 0.876 165 R HN 0.037 nan 8.270 nan 0.000 0.457 166 N N 0.715 119.479 118.700 0.108 0.000 2.270 166 N HA -0.166 4.671 4.740 0.162 0.000 0.181 166 N C 1.751 177.391 175.510 0.217 0.000 1.016 166 N CA 1.179 54.336 53.050 0.178 0.000 0.870 166 N CB -0.000 38.582 38.487 0.159 0.000 0.979 166 N HN 0.400 nan 8.380 nan 0.000 0.431 167 Q N 0.550 120.445 119.800 0.158 0.000 2.084 167 Q HA -0.111 4.327 4.340 0.162 0.000 0.202 167 Q C 1.613 177.718 176.000 0.174 0.000 0.978 167 Q CA 1.260 57.156 55.803 0.156 0.000 0.844 167 Q CB 0.085 28.899 28.738 0.126 0.000 0.898 167 Q HN 0.163 nan 8.270 nan 0.000 0.426 168 V N 0.748 120.778 119.914 0.194 0.000 2.469 168 V HA -0.231 3.986 4.120 0.162 0.000 0.251 168 V C 1.976 178.294 176.094 0.374 0.000 1.064 168 V CA 1.876 64.334 62.300 0.263 0.000 1.066 168 V CB -0.744 31.242 31.823 0.271 0.000 0.667 168 V HN 0.413 nan 8.190 nan 0.000 0.461 169 F N 1.091 121.117 119.950 0.125 0.000 2.118 169 F HA 0.079 4.701 4.527 0.158 0.000 0.293 169 F C 1.364 177.150 175.800 -0.024 0.000 1.102 169 F CA 1.412 59.335 58.000 -0.130 0.000 1.247 169 F CB 0.350 39.119 39.000 -0.386 0.000 1.017 169 F HN 0.165 nan 8.300 nan 0.000 0.475 170 E N 1.218 121.513 120.200 0.158 0.000 2.267 170 E HA 0.287 4.734 4.350 0.162 0.000 0.248 170 E C -2.200 174.470 176.600 0.116 0.000 0.899 170 E CA -3.155 53.292 56.400 0.079 0.000 0.764 170 E CB 1.129 30.925 29.700 0.159 0.000 1.227 170 E HN -0.021 nan 8.360 nan 0.000 0.421 171 P HA -0.102 nan 4.420 nan 0.000 0.231 171 P C 0.561 177.916 177.300 0.093 0.000 1.158 171 P CA 0.797 63.955 63.100 0.095 0.000 0.763 171 P CB 0.303 32.049 31.700 0.077 0.000 0.805 172 S N -1.513 114.240 115.700 0.088 0.000 2.539 172 S HA -0.009 4.558 4.470 0.162 0.000 0.221 172 S C 1.868 176.533 174.600 0.108 0.000 0.987 172 S CA 0.213 58.462 58.200 0.081 0.000 0.929 172 S CB -1.648 61.585 63.200 0.055 0.000 0.832 172 S HN 0.340 nan 8.310 nan 0.000 0.492 173 C N 0.709 120.095 119.300 0.144 0.000 2.432 173 C HA 0.271 4.828 4.460 0.162 0.000 0.282 173 C C 1.929 177.084 174.990 0.275 0.000 1.388 173 C CA -0.013 59.120 59.018 0.192 0.000 1.777 173 C CB -1.736 26.123 27.740 0.199 0.000 1.882 173 C HN 0.606 nan 8.230 nan 0.000 0.520 174 L N 0.795 122.163 121.223 0.242 0.000 2.607 174 L HA 0.146 4.583 4.340 0.162 0.000 0.228 174 L C 1.734 178.743 176.870 0.232 0.000 1.123 174 L CA 0.264 55.295 54.840 0.318 0.000 0.890 174 L CB -0.504 41.702 42.059 0.245 0.000 1.103 174 L HN 0.193 nan 8.230 nan 0.000 0.468 175 D N 1.561 122.031 120.400 0.117 0.000 2.117 175 D HA -0.171 4.567 4.640 0.162 0.000 0.197 175 D C 2.201 178.454 176.300 -0.080 0.000 0.987 175 D CA 1.545 55.561 54.000 0.027 0.000 0.829 175 D CB 0.114 40.919 40.800 0.008 0.000 0.961 175 D HN 0.279 nan 8.370 nan 0.000 0.460 176 A N -0.370 122.294 122.820 -0.260 0.000 2.209 176 A HA -0.003 4.414 4.320 0.162 0.000 0.212 176 A C 0.214 177.355 177.584 -0.738 0.000 1.158 176 A CA 0.306 52.000 52.037 -0.571 0.000 0.742 176 A CB -0.440 18.065 19.000 -0.825 0.000 0.790 176 A HN 0.125 nan 8.150 nan 0.000 0.472 177 F N -1.009 118.969 119.950 0.046 0.000 2.453 177 F HA 0.361 4.986 4.527 0.163 0.000 0.358 177 F C -1.988 173.843 175.800 0.052 0.000 1.129 177 F CA -2.439 55.591 58.000 0.051 0.000 1.200 177 F CB 1.080 40.123 39.000 0.072 0.000 1.431 177 F HN -0.029 nan 8.300 nan 0.000 0.503 178 P HA -0.217 nan 4.420 nan 0.000 0.216 178 P C 1.233 178.599 177.300 0.109 0.000 1.153 178 P CA 1.894 65.051 63.100 0.095 0.000 0.858 178 P CB 0.050 31.776 31.700 0.044 0.000 0.789 179 N N -0.986 117.779 118.700 0.108 0.000 2.205 179 N HA -0.163 4.674 4.740 0.162 0.000 0.186 179 N C 1.533 177.113 175.510 0.118 0.000 1.015 179 N CA 0.712 53.805 53.050 0.071 0.000 0.862 179 N CB -0.879 37.617 38.487 0.016 0.000 0.986 179 N HN -0.034 nan 8.380 nan 0.000 0.429 180 L N 1.723 123.054 121.223 0.180 0.000 2.044 180 L HA -0.085 4.353 4.340 0.162 0.000 0.205 180 L C 2.495 179.531 176.870 0.277 0.000 1.075 180 L CA 1.551 56.525 54.840 0.223 0.000 0.747 180 L CB -0.722 41.464 42.059 0.211 0.000 0.903 180 L HN 0.338 nan 8.230 nan 0.000 0.435 181 K N -1.469 119.064 120.400 0.222 0.000 2.097 181 K HA -0.134 4.283 4.320 0.162 0.000 0.205 181 K C 1.451 178.141 176.600 0.150 0.000 1.050 181 K CA 1.419 57.819 56.287 0.189 0.000 0.938 181 K CB -0.535 32.056 32.500 0.151 0.000 0.718 181 K HN 0.200 nan 8.250 nan 0.000 0.442 182 D N 1.030 121.499 120.400 0.115 0.000 2.149 182 D HA -0.157 4.580 4.640 0.162 0.000 0.198 182 D C 1.684 178.007 176.300 0.039 0.000 0.990 182 D CA 0.885 54.916 54.000 0.053 0.000 0.839 182 D CB -0.334 40.476 40.800 0.015 0.000 0.948 182 D HN 0.218 nan 8.370 nan 0.000 0.460 183 F N 1.738 121.664 119.950 -0.041 0.000 2.095 183 F HA -0.191 4.434 4.527 0.164 0.000 0.298 183 F C 2.189 178.038 175.800 0.082 0.000 1.104 183 F CA 1.258 59.227 58.000 -0.051 0.000 1.232 183 F CB -0.299 38.704 39.000 0.005 0.000 0.987 183 F HN -0.142 nan 8.300 nan 0.000 0.475 184 I N -0.274 120.379 120.570 0.139 0.000 2.127 184 I HA -0.363 3.904 4.170 0.162 0.000 0.241 184 I C 2.477 178.638 176.117 0.073 0.000 1.075 184 I CA 1.732 63.123 61.300 0.151 0.000 1.334 184 I CB -1.043 37.125 38.000 0.280 0.000 1.040 184 I HN 0.153 nan 8.210 nan 0.000 0.405 185 S N 0.312 116.042 115.700 0.050 0.000 2.359 185 S HA -0.254 4.313 4.470 0.162 0.000 0.224 185 S C 2.058 176.630 174.600 -0.048 0.000 1.035 185 S CA 1.568 59.777 58.200 0.015 0.000 1.018 185 S CB -0.461 62.745 63.200 0.010 0.000 0.876 185 S HN 0.387 nan 8.310 nan 0.000 0.448 186 R N -0.019 120.408 120.500 -0.121 0.000 2.081 186 R HA -0.107 4.330 4.340 0.162 0.000 0.235 186 R C 2.143 178.383 176.300 -0.098 0.000 1.131 186 R CA 1.443 57.439 56.100 -0.173 0.000 0.960 186 R CB -0.411 29.661 30.300 -0.379 0.000 0.856 186 R HN 0.440 nan 8.270 nan 0.000 0.436 187 F N 1.747 121.499 119.950 -0.330 0.000 2.102 187 F HA -0.122 4.352 4.527 -0.088 0.000 0.298 187 F C 1.819 177.421 175.800 -0.330 0.000 1.105 187 F CA 1.780 59.581 58.000 -0.332 0.000 1.239 187 F CB -0.022 38.578 39.000 -0.667 0.000 0.991 187 F HN 0.071 nan 8.300 nan 0.000 0.474 188 E N -0.440 119.676 120.200 -0.139 0.000 2.338 188 E HA -0.093 4.355 4.350 0.162 0.000 0.197 188 E C 2.184 178.684 176.600 -0.166 0.000 1.007 188 E CA 0.677 56.978 56.400 -0.165 0.000 0.849 188 E CB -0.453 29.247 29.700 0.001 0.000 0.774 188 E HN 0.564 nan 8.360 nan 0.000 0.506 189 G N 0.770 109.493 108.800 -0.129 0.000 2.920 189 G HA2 0.024 4.081 3.960 0.162 0.000 0.208 189 G HA3 0.024 4.081 3.960 0.162 0.000 0.208 189 G C 0.591 175.434 174.900 -0.094 0.000 1.159 189 G CA -0.292 44.755 45.100 -0.089 0.000 0.784 189 G HN 0.029 nan 8.290 nan 0.000 0.535 190 L N 0.983 122.111 121.223 -0.159 0.000 2.455 190 L HA 0.101 4.538 4.340 0.162 0.000 0.272 190 L C 1.509 178.319 176.870 -0.100 0.000 1.174 190 L CA -0.304 54.464 54.840 -0.121 0.000 0.869 190 L CB 0.887 42.813 42.059 -0.222 0.000 1.130 190 L HN 0.270 nan 8.230 nan 0.000 0.474 191 E N 2.327 122.495 120.200 -0.053 0.000 2.049 191 E HA -0.259 4.189 4.350 0.162 0.000 0.198 191 E C 1.706 178.268 176.600 -0.063 0.000 1.007 191 E CA 1.678 58.044 56.400 -0.057 0.000 0.809 191 E CB 0.047 29.717 29.700 -0.050 0.000 0.749 191 E HN 0.506 nan 8.360 nan 0.000 0.450 192 K N -0.000 120.359 120.400 -0.069 0.000 2.283 192 K HA -0.119 4.299 4.320 0.162 0.000 0.202 192 K C 1.904 178.492 176.600 -0.020 0.000 1.048 192 K CA 0.653 56.905 56.287 -0.058 0.000 0.948 192 K CB 0.040 32.469 32.500 -0.117 0.000 0.742 192 K HN 0.041 nan 8.250 nan 0.000 0.458 193 I N 0.484 121.010 120.570 -0.072 0.000 2.277 193 I HA -0.237 4.030 4.170 0.162 0.000 0.243 193 I C 2.217 178.266 176.117 -0.113 0.000 1.094 193 I CA 1.221 62.450 61.300 -0.118 0.000 1.393 193 I CB -0.301 37.444 38.000 -0.425 0.000 1.078 193 I HN 0.077 nan 8.210 nan 0.000 0.417 194 S N 0.954 116.574 115.700 -0.133 0.000 2.368 194 S HA -0.158 4.409 4.470 0.162 0.000 0.225 194 S C 2.266 176.805 174.600 -0.103 0.000 1.030 194 S CA 0.881 59.003 58.200 -0.131 0.000 0.999 194 S CB -1.052 62.088 63.200 -0.100 0.000 0.844 194 S HN 0.392 nan 8.310 nan 0.000 0.459 195 A N 1.343 124.133 122.820 -0.050 0.000 1.883 195 A HA -0.112 4.305 4.320 0.162 0.000 0.217 195 A C 2.086 179.684 177.584 0.023 0.000 1.186 195 A CA 1.794 53.823 52.037 -0.014 0.000 0.624 195 A CB -1.349 17.652 19.000 0.002 0.000 0.822 195 A HN 0.596 nan 8.150 nan 0.000 0.444 196 Y N 0.101 120.349 120.300 -0.087 0.000 2.165 196 Y HA -0.191 4.380 4.550 0.035 0.000 0.286 196 Y C 2.279 178.088 175.900 -0.150 0.000 1.155 196 Y CA 2.055 60.123 58.100 -0.054 0.000 1.164 196 Y CB -0.428 38.023 38.460 -0.014 0.000 0.978 196 Y HN 0.301 nan 8.280 nan 0.000 0.513 197 M N -0.377 118.939 119.600 -0.474 0.000 2.374 197 M HA -0.168 4.409 4.480 0.162 0.000 0.264 197 M C 1.749 177.754 176.300 -0.492 0.000 1.067 197 M CA 1.566 56.252 55.300 -1.023 0.000 1.103 197 M CB -0.091 31.946 32.600 -0.938 0.000 1.402 197 M HN 0.097 nan 8.290 nan 0.000 0.444 198 K N -0.150 120.107 120.400 -0.239 0.000 2.400 198 K HA 0.039 4.456 4.320 0.162 0.000 0.194 198 K C 1.043 177.612 176.600 -0.052 0.000 1.033 198 K CA 0.196 56.421 56.287 -0.104 0.000 1.021 198 K CB 0.142 32.602 32.500 -0.067 0.000 0.808 198 K HN 0.313 nan 8.250 nan 0.000 0.505 199 S N 0.139 115.802 115.700 -0.061 0.000 2.641 199 S HA 0.022 4.589 4.470 0.162 0.000 0.261 199 S C 1.185 175.796 174.600 0.019 0.000 1.257 199 S CA -0.173 58.026 58.200 -0.002 0.000 0.983 199 S CB 1.389 64.617 63.200 0.048 0.000 0.990 199 S HN 0.172 nan 8.310 nan 0.000 0.572 200 S N -0.210 115.513 115.700 0.039 0.000 2.575 200 S HA 0.175 4.742 4.470 0.162 0.000 0.215 200 S C 1.436 176.073 174.600 0.062 0.000 0.966 200 S CA -0.422 57.806 58.200 0.047 0.000 0.911 200 S CB -0.356 62.865 63.200 0.035 0.000 0.780 200 S HN 0.719 nan 8.310 nan 0.000 0.514 201 R N -0.127 120.425 120.500 0.086 0.000 2.276 201 R HA 0.236 4.673 4.340 0.162 0.000 0.203 201 R C -0.202 176.173 176.300 0.126 0.000 1.017 201 R CA 0.082 56.277 56.100 0.160 0.000 1.010 201 R CB -0.133 30.363 30.300 0.326 0.000 0.900 201 R HN 0.446 nan 8.270 nan 0.000 0.469 202 F N 1.350 121.138 119.950 -0.270 0.000 2.504 202 F HA 0.110 4.638 4.527 0.002 0.000 0.369 202 F C -0.084 175.674 175.800 -0.070 0.000 1.082 202 F CA -0.721 57.056 58.000 -0.371 0.000 1.216 202 F CB 0.533 39.269 39.000 -0.440 0.000 1.108 202 F HN -0.184 nan 8.300 nan 0.000 0.554 203 L N 10.482 131.427 121.223 -0.464 0.000 2.495 203 L HA 0.460 4.898 4.340 0.162 0.000 0.248 203 L C -1.952 174.607 176.870 -0.517 0.000 1.229 203 L CA -1.382 53.251 54.840 -0.346 0.000 0.942 203 L CB 0.794 42.813 42.059 -0.067 0.000 1.242 203 L HN 0.385 nan 8.230 nan 0.000 0.484 204 P HA 0.027 nan 4.420 nan 0.000 0.227 204 P C -0.140 176.943 177.300 -0.362 0.000 1.161 204 P CA 0.712 63.460 63.100 -0.587 0.000 0.788 204 P CB 0.387 31.819 31.700 -0.446 0.000 0.822 205 R N -0.137 120.197 120.500 -0.277 0.000 2.795 205 R HA 0.514 4.951 4.340 0.162 0.000 0.275 205 R C -2.786 173.411 176.300 -0.173 0.000 0.981 205 R CA -2.371 53.594 56.100 -0.226 0.000 0.917 205 R CB 0.583 30.768 30.300 -0.191 0.000 1.202 205 R HN -0.035 nan 8.270 nan 0.000 0.469 206 P HA 0.166 nan 4.420 nan 0.000 0.278 206 P C 0.867 178.014 177.300 -0.255 0.000 1.238 206 P CA -0.506 62.462 63.100 -0.220 0.000 0.794 206 P CB 0.884 32.478 31.700 -0.176 0.000 0.955 207 V N 1.085 120.767 119.914 -0.388 0.000 2.307 207 V HA -0.137 4.080 4.120 0.162 0.000 0.245 207 V C 0.891 176.631 176.094 -0.590 0.000 1.045 207 V CA 1.853 63.810 62.300 -0.571 0.000 1.024 207 V CB -0.814 30.552 31.823 -0.760 0.000 0.651 207 V HN 0.403 nan 8.190 nan 0.000 0.449 208 F N -0.665 119.231 119.950 -0.089 0.000 2.671 208 F HA 0.526 5.160 4.527 0.178 0.000 0.373 208 F C 0.939 176.673 175.800 -0.110 0.000 1.122 208 F CA -0.841 57.134 58.000 -0.042 0.000 1.082 208 F CB 0.317 39.230 39.000 -0.145 0.000 1.399 208 F HN -0.073 nan 8.300 nan 0.000 0.509 209 T N -2.226 112.423 114.554 0.158 0.000 2.754 209 T HA 0.229 4.676 4.350 0.162 0.000 0.286 209 T C 0.813 175.435 174.700 -0.129 0.000 0.997 209 T CA -0.629 61.415 62.100 -0.094 0.000 0.982 209 T CB 0.565 69.265 68.868 -0.279 0.000 1.027 209 T HN 0.541 nan 8.240 nan 0.000 0.529 210 K N -0.015 120.296 120.400 -0.149 0.000 2.360 210 K HA -0.024 4.393 4.320 0.162 0.000 0.201 210 K C 2.112 178.677 176.600 -0.058 0.000 1.046 210 K CA 1.259 57.524 56.287 -0.036 0.000 0.940 210 K CB -0.393 32.180 32.500 0.121 0.000 0.748 210 K HN 0.593 nan 8.250 nan 0.000 0.465 211 M N 0.529 119.929 119.600 -0.333 0.000 2.476 211 M HA -0.014 4.563 4.480 0.162 0.000 0.262 211 M C 0.764 176.947 176.300 -0.194 0.000 1.079 211 M CA 0.241 55.291 55.300 -0.417 0.000 1.104 211 M CB 0.009 32.357 32.600 -0.419 0.000 1.409 211 M HN 0.013 nan 8.290 nan 0.000 0.467 212 A N 0.220 122.796 122.820 -0.408 0.000 2.340 212 A HA 0.344 4.761 4.320 0.162 0.000 0.268 212 A C 1.173 178.541 177.584 -0.359 0.000 1.100 212 A CA -0.582 51.021 52.037 -0.724 0.000 0.803 212 A CB 0.613 19.007 19.000 -1.010 0.000 1.043 212 A HN 0.069 nan 8.150 nan 0.000 0.488 213 V N 0.593 120.307 119.914 -0.334 0.000 2.346 213 V HA -0.070 4.147 4.120 0.162 0.000 0.244 213 V C 0.758 176.640 176.094 -0.352 0.000 1.037 213 V CA 1.227 63.366 62.300 -0.269 0.000 1.029 213 V CB -0.652 31.042 31.823 -0.216 0.000 0.663 213 V HN 0.834 nan 8.190 nan 0.000 0.454 214 W N 0.133 121.036 121.300 -0.661 0.000 2.433 214 W HA 0.568 5.320 4.660 0.152 0.000 0.315 214 W C 0.710 177.128 176.519 -0.169 0.000 1.087 214 W CA 0.085 57.130 57.345 -0.500 0.000 1.205 214 W CB 1.064 30.126 29.460 -0.663 0.000 1.288 214 W HN 0.343 nan 8.180 nan 0.000 0.504 215 G N 5.050 113.271 108.800 -0.966 0.000 2.417 215 G HA2 -0.328 3.729 3.960 0.162 0.000 0.291 215 G HA3 -0.328 3.729 3.960 0.162 0.000 0.291 215 G C 0.256 174.918 174.900 -0.396 0.000 1.094 215 G CA 0.250 44.815 45.100 -0.893 0.000 1.146 215 G HN 0.891 nan 8.290 nan 0.000 0.519 216 N N -0.352 118.142 118.700 -0.345 0.000 2.257 216 N HA 0.072 4.909 4.740 0.162 0.000 0.200 216 N C 0.709 176.123 175.510 -0.159 0.000 1.163 216 N CA 0.588 53.509 53.050 -0.215 0.000 0.891 216 N CB 0.412 38.785 38.487 -0.191 0.000 1.067 216 N HN 0.647 nan 8.380 nan 0.000 0.497 217 K N 0.000 120.304 120.400 -0.160 0.000 2.780 217 K HA 0.000 4.417 4.320 0.162 0.000 0.191 217 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 217 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543