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 1g3l_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 R N 2.640 123.159 120.500 0.032 0.000 2.407 3 R HA 0.464 4.804 4.340 -0.001 0.000 0.303 3 R C -0.679 175.642 176.300 0.034 0.000 0.981 3 R CA -0.649 55.481 56.100 0.050 0.000 0.905 3 R CB 0.866 31.231 30.300 0.107 0.000 1.099 3 R HN 0.347 nan 8.270 nan 0.000 0.459 4 K N 1.362 121.775 120.400 0.022 0.000 2.098 4 K HA 0.411 4.730 4.320 -0.001 0.000 0.261 4 K C -0.126 176.557 176.600 0.138 0.000 0.987 4 K CA -0.656 55.651 56.287 0.034 0.000 0.916 4 K CB 1.888 34.297 32.500 -0.152 0.000 1.039 4 K HN 0.718 nan 8.250 nan 0.000 0.455 5 G N 1.517 110.436 108.800 0.199 0.000 2.453 5 G HA2 0.679 4.639 3.960 -0.001 0.000 0.323 5 G HA3 0.679 4.639 3.960 -0.001 0.000 0.323 5 G C -0.833 174.142 174.900 0.125 0.000 1.198 5 G CA -0.692 44.485 45.100 0.128 0.000 0.959 5 G HN 0.461 nan 8.290 nan 0.000 0.482 6 I N 0.853 121.433 120.570 0.017 0.000 2.498 6 I HA 0.380 4.550 4.170 -0.001 0.000 0.290 6 I C -0.717 175.347 176.117 -0.087 0.000 1.032 6 I CA -0.693 60.544 61.300 -0.105 0.000 1.073 6 I CB 2.467 40.371 38.000 -0.159 0.000 1.251 6 I HN 0.192 nan 8.210 nan 0.000 0.426 7 I N 6.342 126.841 120.570 -0.118 0.000 2.362 7 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 7 I C -0.638 175.419 176.117 -0.100 0.000 0.994 7 I CA -0.721 60.542 61.300 -0.062 0.000 1.158 7 I CB 1.786 39.766 38.000 -0.034 0.000 1.315 7 I HN 0.319 nan 8.210 nan 0.000 0.451 8 L N 7.540 128.735 121.223 -0.047 0.000 2.282 8 L HA 0.554 4.894 4.340 -0.001 0.000 0.287 8 L C 0.441 177.287 176.870 -0.040 0.000 1.075 8 L CA 0.336 55.140 54.840 -0.060 0.000 0.839 8 L CB 0.748 42.798 42.059 -0.015 0.000 1.219 8 L HN 0.708 nan 8.230 nan 0.000 0.434 9 A N 3.926 126.675 122.820 -0.118 0.000 2.812 9 A HA 0.695 5.015 4.320 -0.001 0.000 0.294 9 A C 0.627 178.159 177.584 -0.086 0.000 1.014 9 A CA 0.133 52.115 52.037 -0.091 0.000 1.024 9 A CB -0.309 18.586 19.000 -0.176 0.000 1.162 9 A HN 0.761 nan 8.150 nan 0.000 0.511 10 G N -0.177 108.595 108.800 -0.046 0.000 3.329 10 G HA2 0.628 4.588 3.960 -0.001 0.000 0.180 10 G HA3 0.628 4.588 3.960 -0.001 0.000 0.180 10 G C 0.741 175.665 174.900 0.040 0.000 1.640 10 G CA -0.047 45.052 45.100 -0.002 0.000 1.018 10 G HN 1.820 nan 8.290 nan 0.000 0.581 11 G N -1.507 107.311 108.800 0.029 0.000 2.705 11 G HA2 0.330 4.289 3.960 -0.001 0.000 0.686 11 G HA3 0.330 4.289 3.960 -0.001 0.000 0.686 11 G C 0.067 174.983 174.900 0.027 0.000 1.285 11 G CA 0.415 45.532 45.100 0.027 0.000 0.800 11 G HN 1.828 nan 8.290 nan 0.000 0.611 12 S N 0.038 115.738 115.700 0.001 0.000 2.632 12 S HA 0.723 5.193 4.470 -0.001 0.000 0.271 12 S C 1.245 175.810 174.600 -0.057 0.000 1.260 12 S CA 0.587 58.769 58.200 -0.030 0.000 1.010 12 S CB 1.952 65.113 63.200 -0.064 0.000 0.965 12 S HN 2.251 nan 8.310 nan 0.000 0.534 13 G N 0.673 109.408 108.800 -0.108 0.000 3.690 13 G HA2 0.242 4.202 3.960 -0.001 0.000 0.283 13 G HA3 0.242 4.202 3.960 -0.001 0.000 0.283 13 G C 0.794 175.512 174.900 -0.303 0.000 1.057 13 G CA 0.075 45.108 45.100 -0.112 0.000 0.821 13 G HN 0.765 nan 8.290 nan 0.000 0.526 14 T N 0.658 114.917 114.554 -0.491 0.000 2.624 14 T HA -0.344 4.006 4.350 -0.001 0.000 0.266 14 T C 2.267 176.807 174.700 -0.266 0.000 1.050 14 T CA 1.646 63.374 62.100 -0.621 0.000 1.163 14 T CB -0.179 68.513 68.868 -0.293 0.000 0.861 14 T HN 0.426 nan 8.240 nan 0.000 0.443 15 R N 0.736 121.143 120.500 -0.157 0.000 2.154 15 R HA -0.124 4.216 4.340 -0.001 0.000 0.236 15 R C 2.150 178.414 176.300 -0.060 0.000 1.121 15 R CA 1.789 57.833 56.100 -0.093 0.000 0.915 15 R CB -0.666 29.574 30.300 -0.100 0.000 0.856 15 R HN 0.400 nan 8.270 nan 0.000 0.431 16 L N 0.898 122.082 121.223 -0.064 0.000 2.749 16 L HA -0.038 4.302 4.340 -0.001 0.000 0.245 16 L C 0.421 177.433 176.870 0.237 0.000 1.156 16 L CA 0.085 54.943 54.840 0.030 0.000 0.890 16 L CB -0.751 41.318 42.059 0.017 0.000 1.036 16 L HN 0.358 nan 8.230 nan 0.000 0.441 17 H N 0.629 119.737 119.070 0.064 0.000 2.607 17 H HA 0.070 4.626 4.556 -0.001 0.000 0.367 17 H C -1.147 174.234 175.328 0.088 0.000 1.181 17 H CA -1.756 54.332 56.048 0.067 0.000 1.402 17 H CB 0.893 30.679 29.762 0.040 0.000 1.474 17 H HN -0.041 nan 8.280 nan 0.000 0.596 18 P HA 0.042 nan 4.420 nan 0.000 0.249 18 P C 0.948 178.260 177.300 0.020 0.000 1.229 18 P CA 0.393 63.491 63.100 -0.004 0.000 0.788 18 P CB 0.082 31.755 31.700 -0.044 0.000 1.072 19 A N 1.154 124.035 122.820 0.101 0.000 1.948 19 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 19 A C 1.967 179.602 177.584 0.085 0.000 1.177 19 A CA 2.417 54.502 52.037 0.080 0.000 0.636 19 A CB -1.691 17.391 19.000 0.137 0.000 0.815 19 A HN 0.384 nan 8.150 nan 0.000 0.449 20 T N -2.909 111.737 114.554 0.153 0.000 3.223 20 T HA 0.436 4.786 4.350 -0.001 0.000 0.259 20 T C 1.221 175.991 174.700 0.115 0.000 1.015 20 T CA 0.020 62.206 62.100 0.144 0.000 0.908 20 T CB -0.186 68.791 68.868 0.182 0.000 1.054 20 T HN 0.245 nan 8.240 nan 0.000 0.567 21 L N 0.197 121.397 121.223 -0.040 0.000 2.131 21 L HA 0.026 4.365 4.340 -0.001 0.000 0.210 21 L C 2.817 179.656 176.870 -0.051 0.000 1.092 21 L CA 1.551 56.288 54.840 -0.170 0.000 0.759 21 L CB -0.306 41.599 42.059 -0.257 0.000 0.903 21 L HN 0.541 nan 8.230 nan 0.000 0.435 22 A N -1.607 121.198 122.820 -0.024 0.000 2.169 22 A HA 0.280 4.599 4.320 -0.001 0.000 0.210 22 A C 0.524 178.107 177.584 -0.002 0.000 1.168 22 A CA 0.193 52.220 52.037 -0.016 0.000 0.813 22 A CB 0.378 19.363 19.000 -0.025 0.000 0.861 22 A HN 0.234 nan 8.150 nan 0.000 0.481 23 I N -1.650 118.928 120.570 0.014 0.000 2.785 23 I HA 0.311 4.481 4.170 -0.001 0.000 0.293 23 I C -0.509 175.632 176.117 0.039 0.000 1.446 23 I CA -0.092 61.211 61.300 0.006 0.000 1.028 23 I CB 1.942 39.923 38.000 -0.031 0.000 1.349 23 I HN -0.075 nan 8.210 nan 0.000 0.438 24 S N 4.791 120.523 115.700 0.053 0.000 2.566 24 S HA 0.057 4.526 4.470 -0.001 0.000 0.280 24 S C 1.220 175.881 174.600 0.101 0.000 1.343 24 S CA 0.207 58.480 58.200 0.122 0.000 1.036 24 S CB 0.684 64.036 63.200 0.254 0.000 0.866 24 S HN 0.716 nan 8.310 nan 0.000 0.526 25 K N 1.490 121.965 120.400 0.126 0.000 2.063 25 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 25 K C 1.571 178.241 176.600 0.116 0.000 1.048 25 K CA 1.659 58.008 56.287 0.103 0.000 0.928 25 K CB -0.125 32.431 32.500 0.093 0.000 0.713 25 K HN 0.503 nan 8.250 nan 0.000 0.442 26 Q N 0.201 120.121 119.800 0.198 0.000 2.436 26 Q HA 0.017 4.356 4.340 -0.001 0.000 0.209 26 Q C 1.341 177.449 176.000 0.181 0.000 0.965 26 Q CA 0.722 56.680 55.803 0.259 0.000 0.910 26 Q CB 0.209 29.206 28.738 0.433 0.000 0.980 26 Q HN 0.343 nan 8.270 nan 0.000 0.491 27 L N -0.481 120.756 121.223 0.023 0.000 2.640 27 L HA 0.213 4.553 4.340 -0.001 0.000 0.230 27 L C 0.043 176.881 176.870 -0.053 0.000 1.123 27 L CA -0.250 54.530 54.840 -0.101 0.000 0.900 27 L CB 0.208 42.098 42.059 -0.281 0.000 1.146 27 L HN 0.145 nan 8.230 nan 0.000 0.484 28 L N 1.105 122.326 121.223 -0.004 0.000 2.417 28 L HA 0.236 4.576 4.340 -0.001 0.000 0.268 28 L C -2.131 174.743 176.870 0.006 0.000 1.158 28 L CA -1.828 53.011 54.840 -0.003 0.000 0.819 28 L CB 0.154 42.225 42.059 0.020 0.000 1.112 28 L HN -0.204 nan 8.230 nan 0.000 0.458 29 P HA 0.128 nan 4.420 nan 0.000 0.279 29 P C -0.873 176.451 177.300 0.039 0.000 1.239 29 P CA -0.303 62.798 63.100 0.002 0.000 0.789 29 P CB 1.068 32.747 31.700 -0.035 0.000 0.933 30 V N 5.754 125.724 119.914 0.093 0.000 2.277 30 V HA 0.152 4.272 4.120 -0.001 0.000 0.269 30 V C 0.507 176.723 176.094 0.204 0.000 1.036 30 V CA 0.161 62.499 62.300 0.062 0.000 0.821 30 V CB -0.887 30.839 31.823 -0.162 0.000 1.052 30 V HN 0.689 nan 8.190 nan 0.000 0.462 31 Y N 4.562 124.874 120.300 0.021 0.000 2.765 31 Y HA -0.409 4.140 4.550 -0.000 0.000 0.475 31 Y C 1.257 177.176 175.900 0.032 0.000 1.123 31 Y CA 2.470 60.586 58.100 0.027 0.000 2.832 31 Y CB -0.932 37.551 38.460 0.038 0.000 1.104 31 Y HN 0.743 nan 8.280 nan 0.000 0.602 32 D N 0.912 121.195 120.400 -0.196 0.000 2.539 32 D HA 0.227 4.867 4.640 -0.001 0.000 0.232 32 D C -0.106 176.115 176.300 -0.131 0.000 1.256 32 D CA 0.487 54.287 54.000 -0.334 0.000 0.810 32 D CB 0.152 40.636 40.800 -0.526 0.000 1.090 32 D HN 0.721 nan 8.370 nan 0.000 0.519 33 K N -0.837 119.532 120.400 -0.051 0.000 2.555 33 K HA 0.579 4.899 4.320 -0.001 0.000 0.279 33 K C -3.436 173.053 176.600 -0.185 0.000 0.986 33 K CA -1.904 54.249 56.287 -0.224 0.000 0.880 33 K CB 1.577 33.941 32.500 -0.228 0.000 1.474 33 K HN -0.356 nan 8.250 nan 0.000 0.433 34 P HA -0.013 nan 4.420 nan 0.000 0.268 34 P C 0.706 178.064 177.300 0.098 0.000 1.204 34 P CA -0.190 62.801 63.100 -0.183 0.000 0.768 34 P CB 0.488 32.031 31.700 -0.260 0.000 0.842 35 M N 3.688 123.412 119.600 0.206 0.000 2.108 35 M HA -0.221 4.259 4.480 -0.001 0.000 0.257 35 M C 1.715 178.288 176.300 0.455 0.000 1.071 35 M CA 2.000 57.499 55.300 0.332 0.000 1.093 35 M CB -0.489 32.210 32.600 0.166 0.000 1.345 35 M HN 0.325 nan 8.290 nan 0.000 0.403 36 I N -0.255 120.549 120.570 0.389 0.000 2.423 36 I HA -0.325 3.845 4.170 -0.001 0.000 0.254 36 I C 1.559 177.966 176.117 0.482 0.000 1.151 36 I CA 1.261 62.821 61.300 0.433 0.000 1.421 36 I CB -0.211 38.082 38.000 0.488 0.000 1.079 36 I HN 0.299 nan 8.210 nan 0.000 0.431 37 Y N 0.213 120.649 120.300 0.227 0.000 2.256 37 Y HA -0.284 4.266 4.550 -0.001 0.000 0.288 37 Y C 2.151 178.058 175.900 0.012 0.000 1.155 37 Y CA 1.433 59.577 58.100 0.074 0.000 1.203 37 Y CB -1.200 37.204 38.460 -0.093 0.000 0.980 37 Y HN 0.267 nan 8.280 nan 0.000 0.530 38 Y N -0.018 120.474 120.300 0.320 0.000 2.070 38 Y HA -0.169 4.380 4.550 -0.001 0.000 0.279 38 Y C 0.044 176.099 175.900 0.258 0.000 1.134 38 Y CA 1.635 59.892 58.100 0.262 0.000 1.113 38 Y CB -2.127 36.459 38.460 0.211 0.000 0.981 38 Y HN 0.046 nan 8.280 nan 0.000 0.487 39 P HA -0.169 nan 4.420 nan 0.000 0.218 39 P C 1.812 179.256 177.300 0.239 0.000 1.149 39 P CA 1.225 64.518 63.100 0.321 0.000 0.817 39 P CB -0.053 31.813 31.700 0.277 0.000 0.785 40 L N 1.224 122.581 121.223 0.224 0.000 2.042 40 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 40 L C 2.527 179.480 176.870 0.138 0.000 1.076 40 L CA 2.571 57.509 54.840 0.164 0.000 0.749 40 L CB -1.580 40.568 42.059 0.149 0.000 0.893 40 L HN 0.038 nan 8.230 nan 0.000 0.432 41 S N -2.829 112.952 115.700 0.135 0.000 2.428 41 S HA -0.154 4.316 4.470 -0.001 0.000 0.230 41 S C 1.840 176.539 174.600 0.166 0.000 1.014 41 S CA 1.316 59.584 58.200 0.114 0.000 0.957 41 S CB -0.959 62.297 63.200 0.094 0.000 0.784 41 S HN 0.530 nan 8.310 nan 0.000 0.499 42 T N 3.144 117.828 114.554 0.217 0.000 2.737 42 T HA 0.120 4.470 4.350 -0.001 0.000 0.265 42 T C 1.704 176.466 174.700 0.105 0.000 1.038 42 T CA 1.531 63.757 62.100 0.209 0.000 1.144 42 T CB -0.501 68.526 68.868 0.264 0.000 0.866 42 T HN 0.347 nan 8.240 nan 0.000 0.434 43 L N 0.147 121.435 121.223 0.108 0.000 2.083 43 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 43 L C 2.664 179.632 176.870 0.163 0.000 1.083 43 L CA 1.204 56.101 54.840 0.094 0.000 0.752 43 L CB -0.592 41.516 42.059 0.082 0.000 0.899 43 L HN 0.306 nan 8.230 nan 0.000 0.433 44 M N -0.483 119.235 119.600 0.198 0.000 2.117 44 M HA -0.212 4.268 4.480 -0.001 0.000 0.262 44 M C 2.192 178.636 176.300 0.240 0.000 1.065 44 M CA 1.776 57.265 55.300 0.314 0.000 1.114 44 M CB -0.277 32.483 32.600 0.267 0.000 1.361 44 M HN 0.205 nan 8.290 nan 0.000 0.408 45 L N -0.498 120.808 121.223 0.139 0.000 2.376 45 L HA -0.035 4.304 4.340 -0.001 0.000 0.219 45 L C 2.345 179.296 176.870 0.135 0.000 1.133 45 L CA 0.312 55.234 54.840 0.137 0.000 0.816 45 L CB -0.509 41.615 42.059 0.109 0.000 0.933 45 L HN 0.239 nan 8.230 nan 0.000 0.449 46 A N -0.329 122.548 122.820 0.095 0.000 2.235 46 A HA 0.273 4.593 4.320 -0.001 0.000 0.208 46 A C 1.761 179.433 177.584 0.147 0.000 1.172 46 A CA 0.701 52.789 52.037 0.086 0.000 0.786 46 A CB -0.628 18.475 19.000 0.172 0.000 0.804 46 A HN 0.496 nan 8.150 nan 0.000 0.479 47 G N -1.048 107.899 108.800 0.246 0.000 2.143 47 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.249 47 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.249 47 G C 0.054 175.145 174.900 0.317 0.000 0.981 47 G CA 0.318 45.628 45.100 0.351 0.000 0.665 47 G HN 0.491 nan 8.290 nan 0.000 0.528 48 I N -0.004 120.725 120.570 0.266 0.000 2.331 48 I HA 0.414 4.584 4.170 -0.001 0.000 0.292 48 I C 1.452 177.583 176.117 0.022 0.000 0.998 48 I CA -0.721 60.651 61.300 0.120 0.000 1.267 48 I CB 1.359 39.424 38.000 0.108 0.000 1.386 48 I HN 0.054 nan 8.210 nan 0.000 0.476 49 R N 3.144 123.550 120.500 -0.158 0.000 2.344 49 R HA 0.157 4.497 4.340 -0.001 0.000 0.209 49 R C 0.209 176.431 176.300 -0.129 0.000 0.886 49 R CA 0.016 55.924 56.100 -0.319 0.000 1.040 49 R CB 0.589 30.511 30.300 -0.629 0.000 1.114 49 R HN 0.544 nan 8.270 nan 0.000 0.547 50 E N 1.681 121.855 120.200 -0.043 0.000 2.113 50 E HA 0.382 4.731 4.350 -0.001 0.000 0.273 50 E C -1.144 175.579 176.600 0.205 0.000 0.924 50 E CA -0.260 56.171 56.400 0.052 0.000 0.764 50 E CB 0.805 30.510 29.700 0.009 0.000 1.104 50 E HN 0.043 nan 8.360 nan 0.000 0.406 51 I N 4.604 125.277 120.570 0.173 0.000 2.619 51 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 51 I C -1.253 174.706 176.117 -0.263 0.000 1.100 51 I CA -1.147 60.190 61.300 0.061 0.000 1.043 51 I CB 1.923 39.917 38.000 -0.011 0.000 1.239 51 I HN 0.459 nan 8.210 nan 0.000 0.420 52 L N 7.423 128.281 121.223 -0.609 0.000 2.287 52 L HA 0.592 4.932 4.340 -0.001 0.000 0.287 52 L C -0.916 175.625 176.870 -0.548 0.000 1.022 52 L CA 0.045 54.345 54.840 -0.900 0.000 0.814 52 L CB 0.991 42.092 42.059 -1.596 0.000 1.217 52 L HN 0.400 nan 8.230 nan 0.000 0.420 53 I N 6.492 126.736 120.570 -0.543 0.000 2.315 53 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 53 I C -0.248 175.683 176.117 -0.309 0.000 1.006 53 I CA -0.170 60.889 61.300 -0.401 0.000 1.265 53 I CB 1.022 38.766 38.000 -0.426 0.000 1.387 53 I HN 0.534 nan 8.210 nan 0.000 0.475 54 I N 6.042 126.447 120.570 -0.275 0.000 2.437 54 I HA 0.491 4.661 4.170 -0.001 0.000 0.298 54 I C 0.231 176.201 176.117 -0.245 0.000 0.984 54 I CA 0.030 61.203 61.300 -0.211 0.000 1.214 54 I CB 1.831 39.724 38.000 -0.179 0.000 1.365 54 I HN 0.708 nan 8.210 nan 0.000 0.469 55 S N 2.396 117.990 115.700 -0.176 0.000 2.703 55 S HA 0.431 4.900 4.470 -0.001 0.000 0.273 55 S C -0.476 174.101 174.600 -0.038 0.000 1.178 55 S CA -0.763 57.332 58.200 -0.176 0.000 0.838 55 S CB 1.256 64.234 63.200 -0.370 0.000 1.178 55 S HN 0.657 nan 8.310 nan 0.000 0.494 56 T N -0.583 113.991 114.554 0.034 0.000 2.860 56 T HA 0.471 4.821 4.350 -0.001 0.000 0.299 56 T C -1.990 172.747 174.700 0.062 0.000 1.045 56 T CA -1.024 61.108 62.100 0.054 0.000 1.071 56 T CB 0.137 69.054 68.868 0.080 0.000 0.985 56 T HN 0.364 nan 8.240 nan 0.000 0.537 57 P HA -0.152 nan 4.420 nan 0.000 0.216 57 P C 1.688 179.019 177.300 0.052 0.000 1.150 57 P CA 1.142 64.266 63.100 0.041 0.000 0.843 57 P CB 0.058 31.776 31.700 0.030 0.000 0.787 58 Q N -0.566 119.270 119.800 0.061 0.000 2.123 58 Q HA -0.150 4.190 4.340 -0.001 0.000 0.199 58 Q C 1.117 177.164 176.000 0.078 0.000 0.966 58 Q CA 1.510 57.349 55.803 0.058 0.000 0.845 58 Q CB -0.312 28.460 28.738 0.057 0.000 0.907 58 Q HN 0.101 nan 8.270 nan 0.000 0.439 59 D N -0.690 119.791 120.400 0.134 0.000 2.354 59 D HA 0.005 4.645 4.640 -0.001 0.000 0.209 59 D C 1.428 177.911 176.300 0.306 0.000 1.015 59 D CA 0.422 54.539 54.000 0.195 0.000 0.867 59 D CB 0.088 41.051 40.800 0.272 0.000 0.933 59 D HN 0.178 nan 8.370 nan 0.000 0.520 60 T N 1.553 116.257 114.554 0.249 0.000 2.624 60 T HA -0.172 4.178 4.350 -0.001 0.000 0.266 60 T C -0.953 173.799 174.700 0.087 0.000 1.050 60 T CA 1.641 63.866 62.100 0.207 0.000 1.163 60 T CB -0.789 68.122 68.868 0.071 0.000 0.861 60 T HN 0.179 nan 8.240 nan 0.000 0.443 61 P HA -0.055 nan 4.420 nan 0.000 0.216 61 P C 1.580 178.848 177.300 -0.054 0.000 1.150 61 P CA 1.086 64.151 63.100 -0.058 0.000 0.837 61 P CB -0.010 31.668 31.700 -0.036 0.000 0.786 62 R N -1.718 118.770 120.500 -0.020 0.000 2.090 62 R HA 0.034 4.373 4.340 -0.001 0.000 0.228 62 R C 2.283 178.514 176.300 -0.114 0.000 1.110 62 R CA 1.072 57.118 56.100 -0.089 0.000 0.973 62 R CB -1.320 28.897 30.300 -0.138 0.000 0.869 62 R HN 0.291 nan 8.270 nan 0.000 0.440 63 F N 1.802 121.760 119.950 0.013 0.000 2.134 63 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 63 F C 2.672 178.500 175.800 0.046 0.000 1.097 63 F CA 1.445 59.503 58.000 0.096 0.000 1.264 63 F CB -0.255 38.863 39.000 0.198 0.000 1.001 63 F HN 0.066 nan 8.300 nan 0.000 0.479 64 Q N -0.352 119.413 119.800 -0.059 0.000 2.124 64 Q HA -0.284 4.055 4.340 -0.001 0.000 0.202 64 Q C 2.212 178.146 176.000 -0.110 0.000 0.977 64 Q CA 1.649 57.257 55.803 -0.325 0.000 0.850 64 Q CB -0.358 28.058 28.738 -0.537 0.000 0.901 64 Q HN 0.502 nan 8.270 nan 0.000 0.429 65 Q N 0.380 120.132 119.800 -0.080 0.000 2.170 65 Q HA -0.185 4.155 4.340 -0.001 0.000 0.203 65 Q C 1.944 177.929 176.000 -0.024 0.000 0.976 65 Q CA 0.931 56.699 55.803 -0.058 0.000 0.858 65 Q CB 0.068 28.770 28.738 -0.060 0.000 0.907 65 Q HN 0.336 nan 8.270 nan 0.000 0.433 66 L N -0.580 120.651 121.223 0.013 0.000 2.127 66 L HA 0.025 4.364 4.340 -0.001 0.000 0.203 66 L C 1.527 178.458 176.870 0.102 0.000 1.080 66 L CA 1.465 56.347 54.840 0.070 0.000 0.768 66 L CB 0.100 42.215 42.059 0.094 0.000 0.924 66 L HN 0.243 nan 8.230 nan 0.000 0.444 67 L N -1.138 120.149 121.223 0.106 0.000 2.575 67 L HA 0.469 4.808 4.340 -0.001 0.000 0.228 67 L C 1.327 178.113 176.870 -0.141 0.000 1.075 67 L CA 0.170 55.008 54.840 -0.002 0.000 0.867 67 L CB -0.571 41.606 42.059 0.197 0.000 1.097 67 L HN 0.410 nan 8.230 nan 0.000 0.485 68 G N 2.020 110.808 108.800 -0.020 0.000 2.645 68 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.246 68 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.246 68 G C 0.174 175.099 174.900 0.042 0.000 1.322 68 G CA 0.311 45.381 45.100 -0.050 0.000 0.898 68 G HN 0.465 nan 8.290 nan 0.000 0.573 69 D N -0.283 120.115 120.400 -0.004 0.000 2.347 69 D HA 0.361 5.001 4.640 -0.001 0.000 0.213 69 D C 1.910 178.203 176.300 -0.012 0.000 0.985 69 D CA 1.625 55.654 54.000 0.049 0.000 0.879 69 D CB -0.179 40.639 40.800 0.031 0.000 0.919 69 D HN 2.217 nan 8.370 nan 0.000 0.526 70 G N 0.065 108.801 108.800 -0.108 0.000 2.254 70 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.225 70 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.225 70 G C 1.408 176.265 174.900 -0.072 0.000 1.003 70 G CA 0.773 45.802 45.100 -0.118 0.000 0.622 70 G HN 0.577 nan 8.290 nan 0.000 0.507 71 S N 1.156 116.824 115.700 -0.054 0.000 2.400 71 S HA -0.265 4.205 4.470 -0.001 0.000 0.234 71 S C 1.857 176.461 174.600 0.006 0.000 1.049 71 S CA 1.890 60.082 58.200 -0.013 0.000 1.039 71 S CB -0.454 62.736 63.200 -0.015 0.000 0.856 71 S HN 0.538 nan 8.310 nan 0.000 0.465 72 N N 0.100 118.744 118.700 -0.093 0.000 2.381 72 N HA -0.029 4.711 4.740 -0.001 0.000 0.182 72 N C 0.275 175.919 175.510 0.224 0.000 1.025 72 N CA 0.972 54.000 53.050 -0.037 0.000 0.888 72 N CB -0.248 38.122 38.487 -0.195 0.000 0.965 72 N HN 0.651 nan 8.380 nan 0.000 0.438 73 W N -0.221 121.133 121.300 0.090 0.000 2.966 73 W HA 0.463 5.123 4.660 -0.000 0.000 0.406 73 W C 1.034 177.659 176.519 0.177 0.000 1.027 73 W CA -0.369 57.052 57.345 0.127 0.000 1.930 73 W CB -0.754 28.768 29.460 0.103 0.000 1.144 73 W HN 0.034 nan 8.180 nan 0.000 0.626 74 G N 1.051 110.037 108.800 0.310 0.000 2.143 74 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.248 74 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.248 74 G C -0.042 174.883 174.900 0.041 0.000 0.991 74 G CA 0.262 45.482 45.100 0.200 0.000 0.689 74 G HN 0.189 nan 8.290 nan 0.000 0.522 75 L N -0.615 120.657 121.223 0.082 0.000 2.304 75 L HA 0.749 5.089 4.340 -0.001 0.000 0.268 75 L C -0.320 176.539 176.870 -0.019 0.000 1.010 75 L CA -1.119 53.721 54.840 -0.000 0.000 0.813 75 L CB 1.500 43.618 42.059 0.099 0.000 1.315 75 L HN 0.070 nan 8.230 nan 0.000 0.445 76 D N 1.704 122.085 120.400 -0.032 0.000 2.446 76 D HA 0.402 5.042 4.640 -0.001 0.000 0.251 76 D C -1.087 175.209 176.300 -0.007 0.000 1.137 76 D CA -0.223 53.770 54.000 -0.012 0.000 0.890 76 D CB 0.653 41.447 40.800 -0.010 0.000 1.071 76 D HN 0.286 nan 8.370 nan 0.000 0.528 77 L N 2.788 123.991 121.223 -0.032 0.000 2.307 77 L HA 0.449 4.789 4.340 -0.001 0.000 0.282 77 L C 0.657 177.412 176.870 -0.192 0.000 1.051 77 L CA -0.623 54.133 54.840 -0.140 0.000 0.804 77 L CB 1.514 43.474 42.059 -0.167 0.000 1.197 77 L HN 0.233 nan 8.230 nan 0.000 0.431 78 Q N 2.014 121.594 119.800 -0.367 0.000 2.416 78 Q HA 0.558 4.897 4.340 -0.001 0.000 0.279 78 Q C -1.743 173.869 176.000 -0.646 0.000 1.101 78 Q CA -0.887 54.723 55.803 -0.321 0.000 0.830 78 Q CB 3.008 31.665 28.738 -0.135 0.000 1.402 78 Q HN 0.373 nan 8.270 nan 0.000 0.445 79 Y N -0.715 119.514 120.300 -0.119 0.000 2.512 79 Y HA 0.759 5.309 4.550 -0.001 0.000 0.348 79 Y C -0.263 175.567 175.900 -0.116 0.000 0.990 79 Y CA -0.706 57.323 58.100 -0.119 0.000 1.033 79 Y CB 2.398 40.823 38.460 -0.059 0.000 1.259 79 Y HN 0.750 nan 8.280 nan 0.000 0.461 80 A N 1.013 123.843 122.820 0.017 0.000 2.588 80 A HA 0.903 5.223 4.320 -0.001 0.000 0.290 80 A C -2.014 175.558 177.584 -0.021 0.000 1.136 80 A CA -0.751 51.273 52.037 -0.022 0.000 0.681 80 A CB 1.477 20.423 19.000 -0.090 0.000 1.282 80 A HN 0.482 nan 8.150 nan 0.000 0.421 81 V N 0.124 120.026 119.914 -0.021 0.000 2.962 81 V HA 0.629 4.749 4.120 -0.001 0.000 0.313 81 V C -0.715 175.366 176.094 -0.021 0.000 1.099 81 V CA -0.376 61.915 62.300 -0.014 0.000 0.971 81 V CB 1.991 33.818 31.823 0.006 0.000 1.028 81 V HN 0.903 nan 8.190 nan 0.000 0.430 82 Q N 4.603 124.393 119.800 -0.018 0.000 2.464 82 Q HA 0.378 4.717 4.340 -0.001 0.000 0.256 82 Q C -2.101 173.900 176.000 0.001 0.000 1.020 82 Q CA -1.664 54.130 55.803 -0.014 0.000 0.716 82 Q CB 2.262 30.986 28.738 -0.023 0.000 1.230 82 Q HN 0.462 nan 8.270 nan 0.000 0.494 83 P HA -0.103 nan 4.420 nan 0.000 0.216 83 P C -0.047 177.260 177.300 0.013 0.000 1.150 83 P CA 0.869 63.975 63.100 0.011 0.000 0.837 83 P CB 0.363 32.069 31.700 0.010 0.000 0.786 84 S N -1.784 113.922 115.700 0.009 0.000 2.541 84 S HA 0.519 4.988 4.470 -0.001 0.000 0.280 84 S C -2.900 171.705 174.600 0.007 0.000 1.112 84 S CA -1.836 56.369 58.200 0.009 0.000 0.925 84 S CB 1.231 64.437 63.200 0.009 0.000 1.067 84 S HN -0.245 nan 8.310 nan 0.000 0.479 85 P HA 0.353 nan 4.420 nan 0.000 0.231 85 P C -0.756 176.551 177.300 0.012 0.000 1.811 85 P CA -0.176 62.930 63.100 0.010 0.000 1.051 85 P CB -0.039 31.667 31.700 0.009 0.000 1.951 86 D N 1.327 121.734 120.400 0.011 0.000 2.325 86 D HA 0.317 4.957 4.640 -0.001 0.000 0.225 86 D C 1.055 177.367 176.300 0.019 0.000 1.096 86 D CA 0.625 54.633 54.000 0.013 0.000 0.844 86 D CB 0.116 40.923 40.800 0.011 0.000 0.925 86 D HN 0.340 nan 8.370 nan 0.000 0.513 87 G N -0.372 108.443 108.800 0.024 0.000 2.379 87 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.609 87 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.609 87 G C 0.468 175.392 174.900 0.039 0.000 1.484 87 G CA -0.853 44.267 45.100 0.034 0.000 0.921 87 G HN 0.058 nan 8.290 nan 0.000 0.658 88 L N 0.978 122.234 121.223 0.055 0.000 2.042 88 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 88 L C 3.270 180.181 176.870 0.069 0.000 1.076 88 L CA 2.429 57.305 54.840 0.061 0.000 0.749 88 L CB -0.895 41.211 42.059 0.078 0.000 0.893 88 L HN 0.925 nan 8.230 nan 0.000 0.432 89 A N -0.759 122.114 122.820 0.088 0.000 2.076 89 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 89 A C 2.223 179.903 177.584 0.159 0.000 1.160 89 A CA 1.320 53.456 52.037 0.165 0.000 0.653 89 A CB -0.497 18.549 19.000 0.076 0.000 0.801 89 A HN 0.483 nan 8.150 nan 0.000 0.455 90 Q N -0.872 118.969 119.800 0.068 0.000 2.226 90 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 90 Q C 2.268 178.266 176.000 -0.004 0.000 0.975 90 Q CA 1.030 56.855 55.803 0.037 0.000 0.866 90 Q CB -0.305 28.441 28.738 0.013 0.000 0.915 90 Q HN 0.725 nan 8.270 nan 0.000 0.440 91 A N -0.156 122.616 122.820 -0.080 0.000 1.978 91 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 91 A C 1.554 178.935 177.584 -0.338 0.000 1.170 91 A CA 1.147 53.035 52.037 -0.249 0.000 0.636 91 A CB -0.672 18.099 19.000 -0.382 0.000 0.810 91 A HN 0.394 nan 8.150 nan 0.000 0.448 92 F N -0.274 119.679 119.950 0.005 0.000 2.367 92 F HA 0.036 4.563 4.527 -0.001 0.000 0.298 92 F C 2.023 177.828 175.800 0.009 0.000 1.094 92 F CA 0.764 58.769 58.000 0.009 0.000 1.409 92 F CB -0.221 38.760 39.000 -0.031 0.000 1.064 92 F HN 0.103 nan 8.300 nan 0.000 0.528 93 L N -0.368 120.936 121.223 0.136 0.000 2.023 93 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 93 L C 2.278 179.177 176.870 0.047 0.000 1.073 93 L CA 1.277 56.164 54.840 0.080 0.000 0.745 93 L CB -0.762 41.328 42.059 0.052 0.000 0.900 93 L HN 0.083 nan 8.230 nan 0.000 0.435 94 I N 0.392 120.969 120.570 0.012 0.000 2.335 94 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 94 I C 2.178 178.297 176.117 0.003 0.000 1.129 94 I CA 1.516 62.812 61.300 -0.007 0.000 1.402 94 I CB -0.490 37.485 38.000 -0.041 0.000 1.069 94 I HN 0.273 nan 8.210 nan 0.000 0.424 95 G N -0.614 108.190 108.800 0.007 0.000 3.088 95 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.217 95 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.217 95 G C 1.253 176.259 174.900 0.176 0.000 1.159 95 G CA -0.066 45.076 45.100 0.070 0.000 0.760 95 G HN 0.382 nan 8.290 nan 0.000 0.550 96 E N 1.458 121.738 120.200 0.132 0.000 2.065 96 E HA -0.277 4.072 4.350 -0.001 0.000 0.201 96 E C 2.575 179.241 176.600 0.110 0.000 1.016 96 E CA 2.024 58.499 56.400 0.126 0.000 0.818 96 E CB -0.097 29.655 29.700 0.087 0.000 0.749 96 E HN 0.474 nan 8.360 nan 0.000 0.453 97 S N -0.608 115.156 115.700 0.106 0.000 2.414 97 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 97 S C 1.901 176.562 174.600 0.101 0.000 1.022 97 S CA 0.562 58.810 58.200 0.081 0.000 0.958 97 S CB -0.547 62.693 63.200 0.066 0.000 0.797 97 S HN 0.464 nan 8.310 nan 0.000 0.493 98 F N 2.434 122.388 119.950 0.006 0.000 2.126 98 F HA 0.033 4.560 4.527 -0.001 0.000 0.299 98 F C 1.747 177.554 175.800 0.010 0.000 1.096 98 F CA 1.415 59.414 58.000 -0.002 0.000 1.255 98 F CB -0.357 38.631 39.000 -0.020 0.000 0.997 98 F HN 0.203 nan 8.300 nan 0.000 0.479 99 I N -0.163 120.379 120.570 -0.046 0.000 2.406 99 I HA 0.017 4.187 4.170 -0.001 0.000 0.249 99 I C 2.095 178.144 176.117 -0.114 0.000 1.122 99 I CA 0.740 61.962 61.300 -0.129 0.000 1.431 99 I CB -1.219 36.842 38.000 0.101 0.000 1.087 99 I HN 0.435 nan 8.210 nan 0.000 0.424 100 G N 1.561 110.334 108.800 -0.045 0.000 2.611 100 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.301 100 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.301 100 G C 0.426 175.314 174.900 -0.021 0.000 1.233 100 G CA 0.525 45.603 45.100 -0.036 0.000 0.993 100 G HN 0.370 nan 8.290 nan 0.000 0.553 101 N N 2.639 121.322 118.700 -0.029 0.000 2.320 101 N HA 0.214 4.954 4.740 -0.001 0.000 0.237 101 N C -0.489 175.014 175.510 -0.011 0.000 1.129 101 N CA 0.316 53.358 53.050 -0.013 0.000 0.854 101 N CB 0.156 38.636 38.487 -0.013 0.000 1.083 101 N HN 0.473 nan 8.380 nan 0.000 0.504 102 D N 0.149 120.536 120.400 -0.021 0.000 2.326 102 D HA 0.317 4.956 4.640 -0.001 0.000 0.248 102 D C 0.814 177.135 176.300 0.034 0.000 1.001 102 D CA -0.504 53.489 54.000 -0.012 0.000 0.961 102 D CB 2.002 42.768 40.800 -0.057 0.000 1.183 102 D HN -0.077 nan 8.370 nan 0.000 0.502 103 L N 0.625 121.878 121.223 0.050 0.000 2.482 103 L HA 0.175 4.515 4.340 -0.001 0.000 0.273 103 L C 1.011 177.951 176.870 0.117 0.000 1.228 103 L CA 0.370 55.268 54.840 0.097 0.000 0.827 103 L CB 0.271 42.386 42.059 0.094 0.000 1.099 103 L HN 0.472 nan 8.230 nan 0.000 0.494 104 S N 0.247 116.058 115.700 0.185 0.000 2.705 104 S HA 0.951 5.420 4.470 -0.001 0.000 0.280 104 S C -1.008 173.695 174.600 0.172 0.000 1.174 104 S CA -0.477 57.847 58.200 0.207 0.000 0.823 104 S CB 2.110 65.506 63.200 0.326 0.000 1.162 104 S HN 0.864 nan 8.310 nan 0.000 0.487 105 A N -0.040 122.840 122.820 0.100 0.000 2.574 105 A HA 0.811 5.131 4.320 -0.001 0.000 0.297 105 A C -1.821 175.767 177.584 0.007 0.000 1.062 105 A CA -0.645 51.310 52.037 -0.137 0.000 0.686 105 A CB 1.582 20.250 19.000 -0.555 0.000 1.285 105 A HN 1.458 nan 8.150 nan 0.000 0.403 106 L N 1.764 123.020 121.223 0.055 0.000 2.385 106 L HA 0.874 5.214 4.340 -0.001 0.000 0.273 106 L C -1.383 175.559 176.870 0.120 0.000 0.990 106 L CA -0.594 54.333 54.840 0.146 0.000 0.821 106 L CB 1.867 44.138 42.059 0.353 0.000 1.279 106 L HN 0.892 nan 8.230 nan 0.000 0.412 107 V N 5.787 125.747 119.914 0.077 0.000 2.789 107 V HA 0.543 4.663 4.120 -0.001 0.000 0.311 107 V C -0.618 175.563 176.094 0.144 0.000 1.073 107 V CA -0.727 61.629 62.300 0.093 0.000 0.921 107 V CB 2.279 34.145 31.823 0.073 0.000 1.009 107 V HN 0.763 nan 8.190 nan 0.000 0.426 108 L N 5.124 126.462 121.223 0.191 0.000 2.380 108 L HA 0.375 4.715 4.340 -0.001 0.000 0.273 108 L C 1.760 178.728 176.870 0.164 0.000 1.138 108 L CA 0.482 55.429 54.840 0.179 0.000 0.832 108 L CB 1.006 43.192 42.059 0.211 0.000 1.124 108 L HN 0.847 nan 8.230 nan 0.000 0.454 109 G N 0.925 109.804 108.800 0.132 0.000 2.708 109 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.210 109 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.210 109 G C 0.559 175.559 174.900 0.167 0.000 1.141 109 G CA 0.524 45.716 45.100 0.154 0.000 0.788 109 G HN 0.873 nan 8.290 nan 0.000 0.531 110 D N -1.508 118.969 120.400 0.128 0.000 2.535 110 D HA 0.038 4.678 4.640 -0.001 0.000 0.229 110 D C 0.108 176.419 176.300 0.019 0.000 1.238 110 D CA -0.579 53.468 54.000 0.078 0.000 0.824 110 D CB -0.638 40.192 40.800 0.050 0.000 1.045 110 D HN 0.101 nan 8.370 nan 0.000 0.500 111 N N 1.008 119.751 118.700 0.072 0.000 2.422 111 N HA 0.302 5.042 4.740 -0.001 0.000 0.266 111 N C -1.121 174.377 175.510 -0.019 0.000 1.007 111 N CA -0.468 52.584 53.050 0.002 0.000 0.941 111 N CB 1.843 40.435 38.487 0.175 0.000 1.115 111 N HN 0.137 nan 8.380 nan 0.000 0.492 112 L N 4.423 125.516 121.223 -0.216 0.000 2.298 112 L HA 0.429 4.769 4.340 -0.001 0.000 0.284 112 L C -1.401 175.339 176.870 -0.218 0.000 1.013 112 L CA -0.721 54.047 54.840 -0.119 0.000 0.824 112 L CB 0.449 42.354 42.059 -0.256 0.000 1.221 112 L HN 0.492 nan 8.230 nan 0.000 0.418 113 Y N 4.223 124.563 120.300 0.067 0.000 2.409 113 Y HA 0.515 5.064 4.550 -0.001 0.000 0.339 113 Y C -0.861 174.972 175.900 -0.112 0.000 1.033 113 Y CA -0.387 57.616 58.100 -0.162 0.000 1.094 113 Y CB 1.824 39.996 38.460 -0.480 0.000 1.210 113 Y HN 0.454 nan 8.280 nan 0.000 0.456 114 Y N 0.837 121.061 120.300 -0.127 0.000 2.436 114 Y HA 0.685 5.234 4.550 -0.001 0.000 0.327 114 Y C -0.501 175.491 175.900 0.154 0.000 1.138 114 Y CA -0.714 57.413 58.100 0.044 0.000 1.042 114 Y CB 2.037 40.645 38.460 0.246 0.000 1.302 114 Y HN 0.758 nan 8.280 nan 0.000 0.439 115 G N 3.222 111.773 108.800 -0.414 0.000 2.355 115 G HA2 0.119 4.079 3.960 -0.001 0.000 0.296 115 G HA3 0.119 4.079 3.960 -0.001 0.000 0.296 115 G C -2.085 172.788 174.900 -0.045 0.000 1.507 115 G CA -1.127 43.925 45.100 -0.080 0.000 0.823 115 G HN 0.871 nan 8.290 nan 0.000 0.569 116 H N 0.846 119.857 119.070 -0.098 0.000 3.004 116 H HA 0.185 4.741 4.556 -0.000 0.000 0.316 116 H C 0.304 175.684 175.328 0.085 0.000 1.014 116 H CA 1.680 57.708 56.048 -0.032 0.000 1.454 116 H CB 0.515 30.239 29.762 -0.063 0.000 1.472 116 H HN 0.581 nan 8.280 nan 0.000 0.571 117 D N 3.702 123.790 120.400 -0.519 0.000 3.076 117 D HA -0.278 4.361 4.640 -0.001 0.000 0.218 117 D C 0.937 177.306 176.300 0.114 0.000 1.156 117 D CA 0.916 54.758 54.000 -0.263 0.000 0.921 117 D CB -1.629 38.949 40.800 -0.371 0.000 1.113 117 D HN 0.535 nan 8.370 nan 0.000 0.418 118 F N 0.666 120.667 119.950 0.085 0.000 2.269 118 F HA -0.147 4.380 4.527 -0.001 0.000 0.301 118 F C 2.229 178.008 175.800 -0.034 0.000 1.082 118 F CA 2.237 60.258 58.000 0.036 0.000 1.360 118 F CB -0.303 38.707 39.000 0.016 0.000 1.041 118 F HN 0.262 nan 8.300 nan 0.000 0.512 119 H N -0.337 118.642 119.070 -0.153 0.000 2.389 119 H HA -0.057 4.499 4.556 -0.001 0.000 0.299 119 H C 1.868 177.064 175.328 -0.220 0.000 1.081 119 H CA 2.155 58.066 56.048 -0.227 0.000 1.345 119 H CB -0.060 29.630 29.762 -0.120 0.000 1.393 119 H HN 0.201 nan 8.280 nan 0.000 0.520 120 E N 0.056 120.151 120.200 -0.174 0.000 2.152 120 E HA -0.037 4.312 4.350 -0.001 0.000 0.192 120 E C 2.090 178.546 176.600 -0.239 0.000 0.983 120 E CA 0.690 56.954 56.400 -0.227 0.000 0.818 120 E CB -0.333 29.307 29.700 -0.101 0.000 0.758 120 E HN 0.368 nan 8.360 nan 0.000 0.467 121 L N 0.487 121.578 121.223 -0.219 0.000 1.970 121 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 121 L C 1.928 178.574 176.870 -0.373 0.000 1.071 121 L CA 1.705 56.400 54.840 -0.242 0.000 0.751 121 L CB -0.660 41.230 42.059 -0.281 0.000 0.889 121 L HN 0.161 nan 8.230 nan 0.000 0.432 122 L N -0.695 120.194 121.223 -0.556 0.000 2.081 122 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 122 L C 2.506 179.144 176.870 -0.386 0.000 1.080 122 L CA 1.363 55.908 54.840 -0.492 0.000 0.754 122 L CB -1.469 40.294 42.059 -0.494 0.000 0.893 122 L HN 0.516 nan 8.230 nan 0.000 0.433 123 G N -0.982 107.581 108.800 -0.394 0.000 2.446 123 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 123 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 123 G C 1.731 176.472 174.900 -0.266 0.000 1.168 123 G CA 0.977 45.879 45.100 -0.330 0.000 0.771 123 G HN 0.352 nan 8.290 nan 0.000 0.551 124 S N 1.060 116.606 115.700 -0.257 0.000 2.348 124 S HA -0.047 4.423 4.470 -0.001 0.000 0.221 124 S C 2.829 177.259 174.600 -0.284 0.000 1.033 124 S CA 1.366 59.438 58.200 -0.213 0.000 1.010 124 S CB -0.529 62.574 63.200 -0.162 0.000 0.891 124 S HN 0.600 nan 8.310 nan 0.000 0.442 125 A N 0.639 123.207 122.820 -0.420 0.000 1.908 125 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 125 A C 2.296 179.460 177.584 -0.700 0.000 1.181 125 A CA 2.018 53.647 52.037 -0.679 0.000 0.627 125 A CB -0.930 17.397 19.000 -1.121 0.000 0.818 125 A HN 0.450 nan 8.150 nan 0.000 0.445 126 S N -1.114 114.253 115.700 -0.556 0.000 2.406 126 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 126 S C 1.999 176.561 174.600 -0.064 0.000 1.020 126 S CA 1.292 59.397 58.200 -0.159 0.000 0.965 126 S CB -0.235 63.000 63.200 0.058 0.000 0.798 126 S HN 0.694 nan 8.310 nan 0.000 0.488 127 Q N 0.353 120.084 119.800 -0.115 0.000 2.432 127 Q HA 0.152 4.492 4.340 -0.001 0.000 0.205 127 Q C 0.308 176.268 176.000 -0.067 0.000 0.945 127 Q CA 0.218 55.979 55.803 -0.071 0.000 0.924 127 Q CB 0.181 28.872 28.738 -0.078 0.000 1.016 127 Q HN 0.344 nan 8.270 nan 0.000 0.503 128 R N 1.107 121.547 120.500 -0.100 0.000 2.585 128 R HA -0.031 4.308 4.340 -0.001 0.000 0.275 128 R C 0.221 176.501 176.300 -0.033 0.000 1.018 128 R CA 0.609 56.662 56.100 -0.078 0.000 1.072 128 R CB 0.296 30.531 30.300 -0.108 0.000 0.953 128 R HN 0.285 nan 8.270 nan 0.000 0.419 129 Q N 0.572 120.361 119.800 -0.018 0.000 2.201 129 Q HA 0.101 4.441 4.340 -0.001 0.000 0.236 129 Q C -0.219 175.791 176.000 0.017 0.000 0.857 129 Q CA -0.024 55.782 55.803 0.004 0.000 1.025 129 Q CB 1.238 29.979 28.738 0.004 0.000 1.124 129 Q HN 0.526 nan 8.270 nan 0.000 0.473 130 T N -1.871 112.691 114.554 0.014 0.000 2.886 130 T HA 0.560 4.909 4.350 -0.001 0.000 0.330 130 T C -0.144 174.579 174.700 0.038 0.000 1.488 130 T CA 0.334 62.458 62.100 0.039 0.000 1.054 130 T CB 1.235 70.123 68.868 0.032 0.000 1.348 130 T HN 0.483 nan 8.240 nan 0.000 0.489 131 G N 1.534 110.400 108.800 0.110 0.000 2.645 131 G HA2 0.373 4.332 3.960 -0.001 0.000 0.239 131 G HA3 0.373 4.332 3.960 -0.001 0.000 0.239 131 G C -0.033 174.791 174.900 -0.126 0.000 1.331 131 G CA -0.136 45.038 45.100 0.124 0.000 0.890 131 G HN 1.829 nan 8.290 nan 0.000 0.572 132 A N -1.093 121.484 122.820 -0.404 0.000 2.374 132 A HA 0.893 5.213 4.320 -0.001 0.000 0.317 132 A C -0.003 177.372 177.584 -0.348 0.000 1.094 132 A CA 0.643 52.345 52.037 -0.559 0.000 0.765 132 A CB 1.915 20.282 19.000 -1.055 0.000 1.268 132 A HN 1.782 nan 8.150 nan 0.000 0.438 133 S N -0.191 115.314 115.700 -0.326 0.000 2.502 133 S HA 0.706 5.175 4.470 -0.001 0.000 0.304 133 S C -0.271 174.089 174.600 -0.401 0.000 1.097 133 S CA -0.289 57.694 58.200 -0.361 0.000 1.045 133 S CB 1.396 64.353 63.200 -0.405 0.000 1.019 133 S HN 1.666 nan 8.310 nan 0.000 0.481 134 V N 0.419 120.012 119.914 -0.534 0.000 3.156 134 V HA 0.843 4.963 4.120 -0.001 0.000 0.310 134 V C -1.755 173.789 176.094 -0.917 0.000 1.234 134 V CA -1.034 60.963 62.300 -0.505 0.000 1.065 134 V CB 1.468 33.241 31.823 -0.083 0.000 1.088 134 V HN 0.664 nan 8.190 nan 0.000 0.451 135 F N 0.522 120.425 119.950 -0.078 0.000 2.520 135 F HA 0.906 5.432 4.527 -0.001 0.000 0.322 135 F C 0.450 176.241 175.800 -0.015 0.000 1.103 135 F CA -0.302 57.660 58.000 -0.064 0.000 0.926 135 F CB 2.117 41.034 39.000 -0.137 0.000 1.154 135 F HN 0.893 nan 8.300 nan 0.000 0.453 136 A N 2.769 125.749 122.820 0.267 0.000 2.318 136 A HA 0.727 5.047 4.320 -0.001 0.000 0.324 136 A C -2.116 175.776 177.584 0.513 0.000 1.170 136 A CA -0.612 51.637 52.037 0.354 0.000 0.810 136 A CB 0.754 20.024 19.000 0.449 0.000 1.198 136 A HN 0.752 nan 8.150 nan 0.000 0.484 137 Y N 2.063 122.532 120.300 0.281 0.000 2.421 137 Y HA 0.323 4.873 4.550 -0.000 0.000 0.339 137 Y C -0.079 175.839 175.900 0.029 0.000 0.996 137 Y CA -0.618 57.621 58.100 0.233 0.000 1.046 137 Y CB 1.332 39.876 38.460 0.140 0.000 1.226 137 Y HN 0.810 nan 8.280 nan 0.000 0.445 138 H N 5.912 124.655 119.070 -0.545 0.000 2.975 138 H HA 0.443 4.999 4.556 -0.000 0.000 0.303 138 H C -0.694 174.419 175.328 -0.359 0.000 1.023 138 H CA 0.870 56.464 56.048 -0.756 0.000 1.473 138 H CB 0.261 29.604 29.762 -0.698 0.000 1.498 138 H HN 0.624 nan 8.280 nan 0.000 0.549 139 V N 3.157 122.811 119.914 -0.433 0.000 3.158 139 V HA 0.195 4.314 4.120 -0.001 0.000 0.311 139 V C 0.715 176.732 176.094 -0.129 0.000 1.181 139 V CA -0.994 61.256 62.300 -0.083 0.000 1.054 139 V CB 1.633 33.550 31.823 0.156 0.000 1.085 139 V HN 0.572 nan 8.190 nan 0.000 0.446 140 L N 0.172 121.401 121.223 0.010 0.000 2.179 140 L HA 0.354 4.694 4.340 -0.001 0.000 0.208 140 L C 0.869 177.749 176.870 0.016 0.000 1.096 140 L CA 1.721 56.570 54.840 0.015 0.000 0.779 140 L CB -0.339 41.738 42.059 0.031 0.000 0.922 140 L HN 0.862 nan 8.230 nan 0.000 0.443 141 D N 0.309 120.742 120.400 0.055 0.000 2.607 141 D HA 0.196 4.836 4.640 -0.001 0.000 0.318 141 D C -1.843 174.516 176.300 0.098 0.000 1.212 141 D CA -1.012 53.014 54.000 0.045 0.000 0.861 141 D CB 0.907 41.708 40.800 0.002 0.000 1.064 141 D HN 0.190 nan 8.370 nan 0.000 0.500 142 P HA -0.203 nan 4.420 nan 0.000 0.218 142 P C 1.382 178.765 177.300 0.139 0.000 1.148 142 P CA 1.121 64.338 63.100 0.196 0.000 0.822 142 P CB 0.333 32.092 31.700 0.098 0.000 0.784 143 E N 0.946 121.173 120.200 0.045 0.000 2.396 143 E HA -0.184 4.165 4.350 -0.001 0.000 0.200 143 E C 1.742 178.305 176.600 -0.062 0.000 1.023 143 E CA 0.852 57.257 56.400 0.008 0.000 0.857 143 E CB -0.816 28.882 29.700 -0.004 0.000 0.775 143 E HN 0.308 nan 8.360 nan 0.000 0.525 144 R N -0.774 119.613 120.500 -0.188 0.000 2.236 144 R HA 0.107 4.447 4.340 -0.001 0.000 0.208 144 R C 0.300 176.310 176.300 -0.482 0.000 1.036 144 R CA 0.615 56.453 56.100 -0.437 0.000 1.001 144 R CB 0.151 29.969 30.300 -0.805 0.000 0.896 144 R HN 0.211 nan 8.270 nan 0.000 0.464 145 Y N -1.572 118.790 120.300 0.104 0.000 2.753 145 Y HA 0.472 5.022 4.550 -0.001 0.000 0.324 145 Y C 0.927 176.898 175.900 0.117 0.000 1.147 145 Y CA -1.511 56.675 58.100 0.142 0.000 1.173 145 Y CB 0.641 39.229 38.460 0.214 0.000 1.361 145 Y HN -0.155 nan 8.280 nan 0.000 0.545 146 G N 0.669 109.670 108.800 0.334 0.000 2.364 146 G HA2 0.442 4.402 3.960 -0.001 0.000 0.267 146 G HA3 0.442 4.402 3.960 -0.001 0.000 0.267 146 G C -1.109 173.910 174.900 0.197 0.000 1.233 146 G CA -0.200 45.025 45.100 0.207 0.000 0.885 146 G HN 0.312 nan 8.290 nan 0.000 0.490 147 V N 3.208 123.207 119.914 0.142 0.000 2.532 147 V HA 0.494 4.614 4.120 -0.001 0.000 0.295 147 V C 0.476 176.602 176.094 0.054 0.000 1.041 147 V CA -0.793 61.583 62.300 0.126 0.000 0.926 147 V CB 1.498 33.389 31.823 0.113 0.000 0.992 147 V HN 0.696 nan 8.190 nan 0.000 0.457 148 V N 3.427 123.355 119.914 0.022 0.000 2.713 148 V HA 0.645 4.764 4.120 -0.001 0.000 0.307 148 V C -0.314 175.603 176.094 -0.295 0.000 1.052 148 V CA -0.283 61.908 62.300 -0.183 0.000 0.967 148 V CB 1.710 33.333 31.823 -0.333 0.000 1.019 148 V HN 1.026 nan 8.190 nan 0.000 0.459 149 E N 3.743 123.715 120.200 -0.380 0.000 2.176 149 E HA 0.507 4.857 4.350 -0.001 0.000 0.267 149 E C -1.739 174.611 176.600 -0.417 0.000 0.893 149 E CA -0.630 55.611 56.400 -0.264 0.000 0.761 149 E CB 1.458 31.101 29.700 -0.095 0.000 1.133 149 E HN 0.699 nan 8.360 nan 0.000 0.409 150 F N 2.416 122.370 119.950 0.007 0.000 2.492 150 F HA 0.233 4.760 4.527 -0.000 0.000 0.327 150 F C 0.699 176.495 175.800 -0.006 0.000 1.079 150 F CA -0.880 57.109 58.000 -0.019 0.000 0.967 150 F CB 1.039 40.003 39.000 -0.060 0.000 1.169 150 F HN 0.450 nan 8.300 nan 0.000 0.472 151 D N 0.325 120.831 120.400 0.176 0.000 2.478 151 D HA 0.096 4.735 4.640 -0.001 0.000 0.269 151 D C 0.659 177.016 176.300 0.094 0.000 1.232 151 D CA -0.435 53.627 54.000 0.103 0.000 1.059 151 D CB 0.423 41.262 40.800 0.064 0.000 1.104 151 D HN 0.535 nan 8.370 nan 0.000 0.566 152 Q N -1.272 118.562 119.800 0.057 0.000 2.439 152 Q HA 0.106 4.445 4.340 -0.001 0.000 0.211 152 Q C 1.564 177.575 176.000 0.019 0.000 0.978 152 Q CA 1.473 57.298 55.803 0.036 0.000 0.897 152 Q CB -0.273 28.482 28.738 0.028 0.000 0.956 152 Q HN 0.697 nan 8.270 nan 0.000 0.483 153 G N -2.131 106.683 108.800 0.024 0.000 3.337 153 G HA2 0.344 4.304 3.960 -0.001 0.000 0.246 153 G HA3 0.344 4.304 3.960 -0.001 0.000 0.246 153 G C 0.683 175.582 174.900 -0.002 0.000 1.131 153 G CA 0.036 45.140 45.100 0.007 0.000 0.773 153 G HN 0.407 nan 8.290 nan 0.000 0.544 154 G N 0.057 108.860 108.800 0.005 0.000 2.143 154 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.248 154 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.248 154 G C 0.293 175.254 174.900 0.101 0.000 0.991 154 G CA 0.463 45.532 45.100 -0.051 0.000 0.689 154 G HN 0.652 nan 8.290 nan 0.000 0.522 155 K N 0.614 121.111 120.400 0.160 0.000 2.156 155 K HA 0.716 5.036 4.320 -0.001 0.000 0.271 155 K C 0.629 177.342 176.600 0.189 0.000 0.995 155 K CA -0.022 56.359 56.287 0.158 0.000 0.890 155 K CB 1.066 33.609 32.500 0.072 0.000 1.073 155 K HN 0.545 nan 8.250 nan 0.000 0.454 156 A N 4.983 127.874 122.820 0.118 0.000 2.450 156 A HA 0.227 4.547 4.320 -0.001 0.000 0.255 156 A C 0.920 178.459 177.584 -0.075 0.000 1.096 156 A CA -0.246 51.733 52.037 -0.097 0.000 0.778 156 A CB -0.372 18.541 19.000 -0.145 0.000 1.031 156 A HN 0.885 nan 8.150 nan 0.000 0.494 157 I N 0.061 120.565 120.570 -0.110 0.000 4.403 157 I HA 0.339 4.509 4.170 -0.001 0.000 0.331 157 I C 0.403 176.484 176.117 -0.060 0.000 1.327 157 I CA 0.463 61.730 61.300 -0.055 0.000 1.175 157 I CB 0.194 38.180 38.000 -0.024 0.000 1.165 157 I HN 0.593 nan 8.210 nan 0.000 0.413 158 S N 0.911 116.553 115.700 -0.097 0.000 2.595 158 S HA 0.731 5.200 4.470 -0.001 0.000 0.270 158 S C -1.537 173.014 174.600 -0.081 0.000 1.145 158 S CA -0.735 57.425 58.200 -0.066 0.000 0.825 158 S CB 1.726 64.903 63.200 -0.039 0.000 1.107 158 S HN 0.237 nan 8.310 nan 0.000 0.461 159 L N 0.963 122.163 121.223 -0.038 0.000 2.409 159 L HA 0.746 5.086 4.340 -0.001 0.000 0.262 159 L C -0.647 176.227 176.870 0.007 0.000 0.992 159 L CA -0.520 54.309 54.840 -0.018 0.000 0.817 159 L CB 2.278 44.338 42.059 0.002 0.000 1.350 159 L HN 0.798 nan 8.230 nan 0.000 0.411 160 E N 1.409 121.623 120.200 0.024 0.000 2.274 160 E HA 0.227 4.577 4.350 -0.001 0.000 0.269 160 E C -1.610 175.023 176.600 0.054 0.000 0.891 160 E CA -0.707 55.713 56.400 0.033 0.000 0.784 160 E CB 2.756 32.473 29.700 0.029 0.000 1.225 160 E HN 0.477 nan 8.360 nan 0.000 0.412 161 E N 3.322 123.554 120.200 0.053 0.000 2.194 161 E HA 0.096 4.446 4.350 -0.001 0.000 0.284 161 E C -0.979 175.654 176.600 0.055 0.000 1.035 161 E CA -0.031 56.410 56.400 0.069 0.000 0.836 161 E CB 0.371 30.108 29.700 0.062 0.000 1.070 161 E HN 0.380 nan 8.360 nan 0.000 0.401 162 K N 3.720 124.157 120.400 0.062 0.000 3.689 162 K HA -0.134 4.185 4.320 -0.001 0.000 0.276 162 K C -2.254 174.361 176.600 0.025 0.000 0.932 162 K CA 0.591 56.897 56.287 0.031 0.000 0.758 162 K CB -1.220 31.287 32.500 0.012 0.000 1.500 162 K HN 0.542 nan 8.250 nan 0.000 0.448 163 P HA 0.058 nan 4.420 nan 0.000 0.284 163 P C 0.965 178.277 177.300 0.020 0.000 1.253 163 P CA -0.410 62.706 63.100 0.027 0.000 0.800 163 P CB 0.968 32.689 31.700 0.035 0.000 0.961 164 L N 1.013 122.246 121.223 0.016 0.000 2.012 164 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 164 L C 1.105 177.985 176.870 0.017 0.000 1.073 164 L CA 1.636 56.483 54.840 0.012 0.000 0.748 164 L CB -0.231 41.834 42.059 0.011 0.000 0.891 164 L HN 0.431 nan 8.230 nan 0.000 0.431 165 E N 0.223 120.436 120.200 0.022 0.000 2.207 165 E HA 0.289 4.639 4.350 -0.001 0.000 0.250 165 E C -2.290 174.332 176.600 0.036 0.000 0.890 165 E CA -1.907 54.509 56.400 0.027 0.000 0.749 165 E CB 1.271 30.986 29.700 0.025 0.000 1.193 165 E HN 0.034 nan 8.360 nan 0.000 0.423 166 P HA 0.085 nan 4.420 nan 0.000 0.267 166 P C 0.380 177.719 177.300 0.065 0.000 1.205 166 P CA -0.070 63.064 63.100 0.056 0.000 0.765 166 P CB 0.899 32.634 31.700 0.059 0.000 0.828 167 K N 0.687 121.129 120.400 0.070 0.000 2.432 167 K HA 0.069 4.389 4.320 -0.001 0.000 0.196 167 K C 0.722 177.397 176.600 0.125 0.000 1.038 167 K CA 0.514 56.849 56.287 0.079 0.000 0.986 167 K CB 0.174 32.708 32.500 0.058 0.000 0.782 167 K HN 0.673 nan 8.250 nan 0.000 0.485 168 S N -1.625 114.164 115.700 0.149 0.000 2.636 168 S HA 0.222 4.692 4.470 -0.001 0.000 0.266 168 S C -0.846 173.854 174.600 0.167 0.000 1.147 168 S CA -1.052 57.286 58.200 0.230 0.000 0.815 168 S CB 0.637 64.075 63.200 0.396 0.000 1.119 168 S HN -0.008 nan 8.310 nan 0.000 0.470 169 N N 0.212 118.975 118.700 0.105 0.000 2.276 169 N HA 0.191 4.930 4.740 -0.001 0.000 0.212 169 N C -1.247 174.052 175.510 -0.353 0.000 1.127 169 N CA 0.218 53.145 53.050 -0.204 0.000 0.834 169 N CB -0.216 37.928 38.487 -0.572 0.000 1.014 169 N HN 0.541 nan 8.380 nan 0.000 0.491 170 Y N 1.150 121.508 120.300 0.096 0.000 2.477 170 Y HA 0.392 4.942 4.550 -0.001 0.000 0.349 170 Y C 0.663 176.659 175.900 0.160 0.000 0.977 170 Y CA -0.852 57.357 58.100 0.181 0.000 1.214 170 Y CB 0.617 39.313 38.460 0.394 0.000 1.124 170 Y HN -0.054 nan 8.280 nan 0.000 0.521 171 A N 3.151 126.094 122.820 0.205 0.000 2.310 171 A HA 0.615 4.935 4.320 -0.001 0.000 0.299 171 A C -0.602 177.029 177.584 0.078 0.000 1.147 171 A CA -0.720 51.426 52.037 0.183 0.000 0.818 171 A CB 0.479 19.587 19.000 0.179 0.000 1.096 171 A HN 0.515 nan 8.150 nan 0.000 0.495 172 V N 3.353 123.304 119.914 0.061 0.000 2.405 172 V HA 0.246 4.365 4.120 -0.001 0.000 0.264 172 V C 1.319 177.273 176.094 -0.233 0.000 1.048 172 V CA 0.230 62.531 62.300 0.001 0.000 0.966 172 V CB 0.143 32.045 31.823 0.131 0.000 1.015 172 V HN 1.127 nan 8.190 nan 0.000 0.477 173 T N 2.332 116.555 114.554 -0.553 0.000 2.640 173 T HA 0.233 4.582 4.350 -0.001 0.000 0.316 173 T C 0.939 175.353 174.700 -0.476 0.000 1.036 173 T CA 0.135 61.551 62.100 -1.139 0.000 1.009 173 T CB 0.916 68.932 68.868 -1.420 0.000 1.017 173 T HN 0.831 nan 8.240 nan 0.000 0.530 174 G N 0.648 109.300 108.800 -0.247 0.000 4.198 174 G HA2 0.487 4.446 3.960 -0.001 0.000 0.282 174 G HA3 0.487 4.446 3.960 -0.001 0.000 0.282 174 G C -0.797 173.879 174.900 -0.373 0.000 1.262 174 G CA -0.391 44.612 45.100 -0.161 0.000 1.473 174 G HN 0.690 nan 8.290 nan 0.000 0.624 175 L N 0.685 121.397 121.223 -0.851 0.000 2.470 175 L HA 0.755 5.095 4.340 -0.001 0.000 0.268 175 L C -1.937 174.513 176.870 -0.700 0.000 0.964 175 L CA -1.819 52.700 54.840 -0.535 0.000 0.839 175 L CB 1.324 43.180 42.059 -0.339 0.000 1.276 175 L HN 0.226 nan 8.230 nan 0.000 0.403 176 Y N 4.436 124.671 120.300 -0.110 0.000 2.470 176 Y HA 0.652 5.202 4.550 -0.000 0.000 0.341 176 Y C -1.126 174.445 175.900 -0.549 0.000 1.021 176 Y CA -0.722 57.228 58.100 -0.250 0.000 1.025 176 Y CB 1.942 40.298 38.460 -0.173 0.000 1.266 176 Y HN 0.390 nan 8.280 nan 0.000 0.448 177 F N 2.506 122.189 119.950 -0.446 0.000 2.482 177 F HA 0.644 5.170 4.527 -0.000 0.000 0.331 177 F C -0.836 174.593 175.800 -0.619 0.000 1.115 177 F CA -1.248 56.543 58.000 -0.348 0.000 0.955 177 F CB 1.245 40.127 39.000 -0.197 0.000 1.136 177 F HN 0.373 nan 8.300 nan 0.000 0.452 178 Y N 0.946 121.315 120.300 0.114 0.000 2.553 178 Y HA 0.349 4.899 4.550 -0.000 0.000 0.347 178 Y C -0.163 175.772 175.900 0.059 0.000 1.019 178 Y CA -1.345 56.746 58.100 -0.014 0.000 1.032 178 Y CB 1.692 40.127 38.460 -0.042 0.000 1.284 178 Y HN 0.591 nan 8.280 nan 0.000 0.466 179 D N -0.485 120.072 120.400 0.263 0.000 2.530 179 D HA 0.086 4.726 4.640 -0.001 0.000 0.282 179 D C 0.086 176.493 176.300 0.178 0.000 1.204 179 D CA -0.399 53.717 54.000 0.192 0.000 1.093 179 D CB 0.285 41.190 40.800 0.174 0.000 1.154 179 D HN 0.613 nan 8.370 nan 0.000 0.593 180 Q N -1.104 118.765 119.800 0.114 0.000 2.431 180 Q HA 0.010 4.350 4.340 -0.001 0.000 0.210 180 Q C 1.422 177.439 176.000 0.028 0.000 0.958 180 Q CA 0.459 56.301 55.803 0.065 0.000 0.957 180 Q CB -0.021 28.739 28.738 0.037 0.000 1.007 180 Q HN 0.424 nan 8.270 nan 0.000 0.511 181 Q N -0.663 119.165 119.800 0.047 0.000 2.376 181 Q HA -0.012 4.328 4.340 -0.001 0.000 0.206 181 Q C 2.042 177.932 176.000 -0.184 0.000 0.921 181 Q CA 0.341 56.088 55.803 -0.093 0.000 0.911 181 Q CB 0.286 28.887 28.738 -0.228 0.000 1.032 181 Q HN 0.250 nan 8.270 nan 0.000 0.510 182 V N 0.324 120.141 119.914 -0.161 0.000 2.392 182 V HA -0.226 3.894 4.120 -0.001 0.000 0.249 182 V C 1.984 177.845 176.094 -0.387 0.000 1.059 182 V CA 1.493 63.524 62.300 -0.449 0.000 1.051 182 V CB -0.092 31.187 31.823 -0.907 0.000 0.658 182 V HN 0.170 nan 8.190 nan 0.000 0.455 183 V N 0.265 120.064 119.914 -0.193 0.000 2.307 183 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 183 V C 2.361 178.407 176.094 -0.080 0.000 1.045 183 V CA 2.418 64.676 62.300 -0.071 0.000 1.024 183 V CB -0.763 31.069 31.823 0.015 0.000 0.651 183 V HN 0.567 nan 8.190 nan 0.000 0.449 184 D N -0.144 120.200 120.400 -0.093 0.000 2.144 184 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 184 D C 2.050 178.280 176.300 -0.116 0.000 0.978 184 D CA 1.143 55.092 54.000 -0.085 0.000 0.833 184 D CB -0.185 40.567 40.800 -0.080 0.000 0.961 184 D HN 0.385 nan 8.370 nan 0.000 0.470 185 I N 1.034 121.497 120.570 -0.177 0.000 2.226 185 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 185 I C 2.354 178.379 176.117 -0.153 0.000 1.100 185 I CA 1.117 62.298 61.300 -0.198 0.000 1.374 185 I CB -0.093 37.728 38.000 -0.299 0.000 1.057 185 I HN -0.067 nan 8.210 nan 0.000 0.413 186 A N 0.428 123.154 122.820 -0.157 0.000 2.015 186 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 186 A C 2.319 179.880 177.584 -0.039 0.000 1.163 186 A CA 1.107 53.093 52.037 -0.085 0.000 0.646 186 A CB -0.474 18.509 19.000 -0.028 0.000 0.806 186 A HN 0.313 nan 8.150 nan 0.000 0.448 187 R N -0.206 120.269 120.500 -0.041 0.000 2.148 187 R HA -0.082 4.258 4.340 -0.001 0.000 0.227 187 R C 0.358 176.641 176.300 -0.029 0.000 1.103 187 R CA 1.295 57.382 56.100 -0.023 0.000 0.983 187 R CB -0.133 30.154 30.300 -0.021 0.000 0.874 187 R HN 0.390 nan 8.270 nan 0.000 0.451 188 D N 0.125 120.497 120.400 -0.045 0.000 2.340 188 D HA 0.083 4.723 4.640 -0.001 0.000 0.217 188 D C 0.105 176.382 176.300 -0.038 0.000 1.081 188 D CA 0.229 54.204 54.000 -0.042 0.000 0.842 188 D CB 0.236 41.004 40.800 -0.053 0.000 0.934 188 D HN 0.111 nan 8.370 nan 0.000 0.511 189 L N 0.991 122.193 121.223 -0.035 0.000 2.397 189 L HA 0.179 4.518 4.340 -0.001 0.000 0.271 189 L C 0.862 177.722 176.870 -0.016 0.000 1.148 189 L CA -0.006 54.818 54.840 -0.028 0.000 0.825 189 L CB 0.760 42.804 42.059 -0.024 0.000 1.117 189 L HN -0.358 nan 8.230 nan 0.000 0.456 190 K N 2.560 122.952 120.400 -0.014 0.000 2.208 190 K HA 0.497 4.817 4.320 -0.001 0.000 0.247 190 K C -2.397 174.201 176.600 -0.004 0.000 0.953 190 K CA -1.939 54.343 56.287 -0.008 0.000 0.837 190 K CB 1.513 34.008 32.500 -0.009 0.000 1.131 190 K HN 0.214 nan 8.250 nan 0.000 0.431 191 P HA -0.007 nan 4.420 nan 0.000 0.268 191 P C -0.166 177.136 177.300 0.003 0.000 1.204 191 P CA 0.065 63.167 63.100 0.003 0.000 0.768 191 P CB 0.498 32.200 31.700 0.004 0.000 0.842 192 S N 3.700 119.404 115.700 0.006 0.000 2.634 192 S HA 0.240 4.709 4.470 -0.001 0.000 0.261 192 S C -1.528 173.075 174.600 0.006 0.000 1.271 192 S CA -0.869 57.335 58.200 0.006 0.000 0.985 192 S CB -0.414 62.792 63.200 0.010 0.000 0.968 192 S HN 0.250 nan 8.310 nan 0.000 0.568 193 P HA -0.097 nan 4.420 nan 0.000 0.216 193 P C 1.450 178.752 177.300 0.005 0.000 1.153 193 P CA 1.203 64.306 63.100 0.004 0.000 0.858 193 P CB -0.002 31.700 31.700 0.004 0.000 0.789 194 R N -1.720 118.784 120.500 0.006 0.000 2.200 194 R HA -0.036 4.303 4.340 -0.001 0.000 0.234 194 R C 1.436 177.740 176.300 0.006 0.000 1.127 194 R CA 1.310 57.414 56.100 0.006 0.000 0.989 194 R CB -0.802 29.504 30.300 0.010 0.000 0.869 194 R HN 0.301 nan 8.270 nan 0.000 0.459 195 G N 0.751 109.555 108.800 0.007 0.000 2.144 195 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 195 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 195 G C -0.330 174.576 174.900 0.009 0.000 0.988 195 G CA -0.024 45.080 45.100 0.007 0.000 0.659 195 G HN 0.405 nan 8.290 nan 0.000 0.522 196 E N -0.461 119.747 120.200 0.012 0.000 2.263 196 E HA 0.675 5.025 4.350 -0.001 0.000 0.264 196 E C -0.204 176.405 176.600 0.017 0.000 0.923 196 E CA -1.104 55.306 56.400 0.017 0.000 0.802 196 E CB 1.776 31.489 29.700 0.023 0.000 1.228 196 E HN 0.176 nan 8.360 nan 0.000 0.417 197 L N 2.321 123.556 121.223 0.019 0.000 2.260 197 L HA 0.205 4.545 4.340 -0.001 0.000 0.289 197 L C 0.096 176.980 176.870 0.024 0.000 1.057 197 L CA -0.407 54.444 54.840 0.018 0.000 0.811 197 L CB 0.351 42.423 42.059 0.021 0.000 1.184 197 L HN 0.296 nan 8.230 nan 0.000 0.429 198 E N 3.357 123.567 120.200 0.017 0.000 2.146 198 E HA 0.082 4.432 4.350 -0.001 0.000 0.282 198 E C 0.775 177.379 176.600 0.006 0.000 0.989 198 E CA -0.462 55.951 56.400 0.021 0.000 0.799 198 E CB 2.505 32.219 29.700 0.024 0.000 1.088 198 E HN 0.479 nan 8.360 nan 0.000 0.397 199 I N 2.999 123.569 120.570 -0.001 0.000 2.423 199 I HA -0.247 3.923 4.170 -0.001 0.000 0.254 199 I C 1.854 177.959 176.117 -0.020 0.000 1.151 199 I CA 1.621 62.888 61.300 -0.054 0.000 1.421 199 I CB -0.042 37.853 38.000 -0.175 0.000 1.079 199 I HN 0.444 nan 8.210 nan 0.000 0.431 200 T N 0.059 114.627 114.554 0.023 0.000 2.821 200 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 200 T C 1.489 176.206 174.700 0.028 0.000 1.046 200 T CA 1.549 63.676 62.100 0.045 0.000 1.139 200 T CB -0.266 68.638 68.868 0.060 0.000 0.871 200 T HN 0.341 nan 8.240 nan 0.000 0.454 201 D N 0.709 121.116 120.400 0.011 0.000 2.178 201 D HA -0.026 4.614 4.640 -0.001 0.000 0.202 201 D C 2.150 178.440 176.300 -0.015 0.000 0.974 201 D CA 0.463 54.461 54.000 -0.003 0.000 0.841 201 D CB -0.346 40.447 40.800 -0.012 0.000 0.953 201 D HN 0.212 nan 8.370 nan 0.000 0.478 202 V N 1.404 121.302 119.914 -0.027 0.000 2.379 202 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 202 V C 2.004 178.152 176.094 0.090 0.000 1.044 202 V CA 1.281 63.552 62.300 -0.049 0.000 1.036 202 V CB -0.363 31.365 31.823 -0.157 0.000 0.664 202 V HN 0.151 nan 8.190 nan 0.000 0.453 203 N N 0.248 119.013 118.700 0.109 0.000 2.120 203 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 203 N C 1.959 177.551 175.510 0.137 0.000 1.024 203 N CA 1.360 54.511 53.050 0.168 0.000 0.852 203 N CB -0.433 38.127 38.487 0.122 0.000 1.003 203 N HN 0.422 nan 8.380 nan 0.000 0.424 204 R N 0.779 121.322 120.500 0.072 0.000 2.081 204 R HA -0.008 4.331 4.340 -0.001 0.000 0.235 204 R C 2.005 178.325 176.300 0.033 0.000 1.131 204 R CA 1.293 57.418 56.100 0.042 0.000 0.960 204 R CB -0.181 30.128 30.300 0.015 0.000 0.856 204 R HN 0.180 nan 8.270 nan 0.000 0.436 205 A N -0.086 122.738 122.820 0.006 0.000 1.908 205 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 205 A C 1.910 179.455 177.584 -0.065 0.000 1.181 205 A CA 1.323 53.319 52.037 -0.068 0.000 0.627 205 A CB -0.802 18.104 19.000 -0.156 0.000 0.818 205 A HN 0.496 nan 8.150 nan 0.000 0.445 206 Y N -1.150 119.134 120.300 -0.027 0.000 2.242 206 Y HA -0.122 4.427 4.550 -0.000 0.000 0.291 206 Y C 2.247 178.141 175.900 -0.010 0.000 1.137 206 Y CA 1.358 59.452 58.100 -0.009 0.000 1.181 206 Y CB -0.233 38.245 38.460 0.029 0.000 0.989 206 Y HN 0.352 nan 8.280 nan 0.000 0.527 207 L N 0.481 121.791 121.223 0.144 0.000 2.046 207 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 207 L C 1.931 178.822 176.870 0.035 0.000 1.077 207 L CA 1.844 56.726 54.840 0.070 0.000 0.747 207 L CB -0.541 41.542 42.059 0.040 0.000 0.896 207 L HN 0.155 nan 8.230 nan 0.000 0.432 208 E N -0.638 119.573 120.200 0.018 0.000 2.204 208 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 208 E C 1.710 178.307 176.600 -0.006 0.000 0.990 208 E CA 0.980 57.379 56.400 -0.003 0.000 0.821 208 E CB 0.015 29.705 29.700 -0.017 0.000 0.750 208 E HN 0.502 nan 8.360 nan 0.000 0.477 209 R N -0.810 119.689 120.500 -0.002 0.000 2.359 209 R HA 0.163 4.502 4.340 -0.001 0.000 0.231 209 R C 0.820 177.131 176.300 0.018 0.000 0.913 209 R CA 0.444 56.543 56.100 -0.002 0.000 1.075 209 R CB 0.736 31.027 30.300 -0.014 0.000 1.087 209 R HN 0.129 nan 8.270 nan 0.000 0.515 210 G N 1.607 110.423 108.800 0.028 0.000 2.176 210 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.252 210 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.252 210 G C 0.348 175.273 174.900 0.042 0.000 1.024 210 G CA 0.143 45.259 45.100 0.027 0.000 0.755 210 G HN 0.456 nan 8.290 nan 0.000 0.507 211 Q N -1.514 118.334 119.800 0.081 0.000 2.139 211 Q HA 0.406 4.746 4.340 -0.001 0.000 0.219 211 Q C 0.395 176.467 176.000 0.119 0.000 0.805 211 Q CA -0.375 55.499 55.803 0.119 0.000 1.024 211 Q CB 1.011 29.862 28.738 0.189 0.000 1.163 211 Q HN 0.473 nan 8.270 nan 0.000 0.485 212 L N 1.031 122.300 121.223 0.077 0.000 2.265 212 L HA 0.414 4.754 4.340 -0.001 0.000 0.289 212 L C -0.562 176.279 176.870 -0.047 0.000 1.033 212 L CA -0.100 54.745 54.840 0.008 0.000 0.814 212 L CB 1.769 43.855 42.059 0.046 0.000 1.203 212 L HN -0.157 nan 8.230 nan 0.000 0.423 213 S N 4.761 120.394 115.700 -0.112 0.000 2.422 213 S HA 0.600 5.069 4.470 -0.001 0.000 0.308 213 S C -0.723 173.768 174.600 -0.182 0.000 1.097 213 S CA -0.607 57.515 58.200 -0.130 0.000 1.099 213 S CB 0.734 63.838 63.200 -0.159 0.000 0.976 213 S HN 0.463 nan 8.310 nan 0.000 0.471 214 V N 6.492 126.337 119.914 -0.115 0.000 2.311 214 V HA 0.409 4.529 4.120 -0.001 0.000 0.275 214 V C -0.210 175.843 176.094 -0.068 0.000 1.022 214 V CA -0.637 61.599 62.300 -0.106 0.000 0.830 214 V CB 1.128 32.944 31.823 -0.011 0.000 1.012 214 V HN 0.816 nan 8.190 nan 0.000 0.452 215 E N 4.642 124.738 120.200 -0.173 0.000 2.174 215 E HA 0.392 4.742 4.350 -0.001 0.000 0.282 215 E C -0.467 176.218 176.600 0.143 0.000 0.992 215 E CA -0.802 55.586 56.400 -0.020 0.000 0.803 215 E CB 2.324 32.023 29.700 -0.001 0.000 1.090 215 E HN 0.351 nan 8.360 nan 0.000 0.396 216 I N 2.839 123.494 120.570 0.142 0.000 2.598 216 I HA 0.041 4.211 4.170 -0.001 0.000 0.284 216 I C 0.656 176.946 176.117 0.288 0.000 1.140 216 I CA 0.159 61.575 61.300 0.192 0.000 1.420 216 I CB -0.174 37.859 38.000 0.056 0.000 1.387 216 I HN 0.497 nan 8.210 nan 0.000 0.553 217 M N 6.229 126.060 119.600 0.385 0.000 2.055 217 M HA 0.469 4.949 4.480 -0.001 0.000 0.347 217 M C 0.452 177.072 176.300 0.532 0.000 1.123 217 M CA -0.367 55.191 55.300 0.429 0.000 1.035 217 M CB 0.688 33.505 32.600 0.362 0.000 1.484 217 M HN 0.700 nan 8.290 nan 0.000 0.428 218 G N 3.916 113.021 108.800 0.508 0.000 2.614 218 G HA2 0.091 4.051 3.960 -0.001 0.000 0.239 218 G HA3 0.091 4.051 3.960 -0.001 0.000 0.239 218 G C 0.729 175.796 174.900 0.278 0.000 1.240 218 G CA -0.654 44.638 45.100 0.319 0.000 0.842 218 G HN 0.992 nan 8.290 nan 0.000 0.584 219 R N 0.375 120.934 120.500 0.097 0.000 2.303 219 R HA -0.050 4.289 4.340 -0.001 0.000 0.225 219 R C 1.955 178.315 176.300 0.101 0.000 1.114 219 R CA 1.256 57.373 56.100 0.028 0.000 1.007 219 R CB -0.464 29.813 30.300 -0.038 0.000 0.861 219 R HN 0.494 nan 8.270 nan 0.000 0.471 220 G N 0.373 109.213 108.800 0.067 0.000 2.484 220 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.218 220 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.218 220 G C 0.056 174.967 174.900 0.018 0.000 1.130 220 G CA 0.098 45.197 45.100 -0.002 0.000 0.784 220 G HN 0.274 nan 8.290 nan 0.000 0.543 221 Y N -0.018 120.429 120.300 0.246 0.000 2.326 221 Y HA 0.527 5.077 4.550 -0.000 0.000 0.324 221 Y C 0.523 176.609 175.900 0.310 0.000 1.291 221 Y CA -0.609 57.632 58.100 0.235 0.000 1.348 221 Y CB 1.407 39.983 38.460 0.192 0.000 1.294 221 Y HN 0.091 nan 8.280 nan 0.000 0.525 222 A N 1.905 124.944 122.820 0.365 0.000 2.287 222 A HA 0.423 4.743 4.320 -0.001 0.000 0.317 222 A C -1.976 175.573 177.584 -0.057 0.000 1.220 222 A CA -0.450 51.678 52.037 0.153 0.000 0.835 222 A CB 0.023 19.028 19.000 0.008 0.000 1.180 222 A HN 0.760 nan 8.150 nan 0.000 0.500 223 W N 5.207 126.184 121.300 -0.538 0.000 2.336 223 W HA 0.641 5.300 4.660 -0.001 0.000 0.315 223 W C -1.879 174.294 176.519 -0.577 0.000 1.016 223 W CA -0.972 55.876 57.345 -0.829 0.000 1.318 223 W CB 0.734 29.421 29.460 -1.288 0.000 1.247 223 W HN 0.528 nan 8.180 nan 0.000 0.414 224 L N 6.129 126.855 121.223 -0.828 0.000 2.342 224 L HA 0.546 4.885 4.340 -0.001 0.000 0.271 224 L C -0.607 175.773 176.870 -0.816 0.000 1.008 224 L CA -1.012 53.371 54.840 -0.761 0.000 0.818 224 L CB 2.057 43.793 42.059 -0.539 0.000 1.296 224 L HN 0.423 nan 8.230 nan 0.000 0.427 225 D N -0.673 119.313 120.400 -0.689 0.000 2.879 225 D HA 0.265 4.905 4.640 -0.001 0.000 0.236 225 D C -0.279 175.839 176.300 -0.303 0.000 1.171 225 D CA -0.545 53.161 54.000 -0.489 0.000 0.868 225 D CB 2.044 42.527 40.800 -0.528 0.000 1.598 225 D HN 0.451 nan 8.370 nan 0.000 0.497 226 T N 0.172 114.603 114.554 -0.205 0.000 3.540 226 T HA 0.474 4.823 4.350 -0.001 0.000 0.269 226 T C 1.119 175.754 174.700 -0.108 0.000 1.481 226 T CA -0.310 61.699 62.100 -0.151 0.000 1.224 226 T CB 0.016 68.809 68.868 -0.125 0.000 1.192 226 T HN 0.494 nan 8.240 nan 0.000 0.756 227 G N 1.218 109.946 108.800 -0.121 0.000 2.939 227 G HA2 0.340 4.300 3.960 -0.001 0.000 0.210 227 G HA3 0.340 4.300 3.960 -0.001 0.000 0.210 227 G C 0.551 175.368 174.900 -0.137 0.000 1.160 227 G CA 0.363 45.401 45.100 -0.103 0.000 0.770 227 G HN 0.867 nan 8.290 nan 0.000 0.543 228 T N -4.629 109.838 114.554 -0.145 0.000 2.883 228 T HA 0.356 4.705 4.350 -0.001 0.000 0.301 228 T C 0.735 175.345 174.700 -0.150 0.000 1.158 228 T CA -0.484 61.493 62.100 -0.205 0.000 1.007 228 T CB 1.658 70.432 68.868 -0.156 0.000 1.186 228 T HN 0.163 nan 8.240 nan 0.000 0.499 229 H N 0.756 119.812 119.070 -0.025 0.000 2.292 229 H HA -0.163 4.392 4.556 -0.001 0.000 0.292 229 H C 1.672 176.983 175.328 -0.028 0.000 1.100 229 H CA 2.480 58.516 56.048 -0.020 0.000 1.238 229 H CB 0.014 29.769 29.762 -0.012 0.000 1.355 229 H HN 0.660 nan 8.280 nan 0.000 0.484 230 D N -0.070 120.380 120.400 0.082 0.000 2.092 230 D HA -0.154 4.486 4.640 -0.001 0.000 0.193 230 D C 2.462 178.755 176.300 -0.011 0.000 0.994 230 D CA 1.871 55.889 54.000 0.030 0.000 0.828 230 D CB -0.375 40.431 40.800 0.010 0.000 0.963 230 D HN 0.474 nan 8.370 nan 0.000 0.450 231 S N 0.953 116.626 115.700 -0.045 0.000 2.383 231 S HA -0.145 4.325 4.470 -0.001 0.000 0.227 231 S C 2.097 176.646 174.600 -0.084 0.000 1.026 231 S CA 0.467 58.617 58.200 -0.083 0.000 0.981 231 S CB -0.567 62.561 63.200 -0.120 0.000 0.818 231 S HN 0.177 nan 8.310 nan 0.000 0.472 232 L N 0.805 121.995 121.223 -0.056 0.000 2.079 232 L HA 0.051 4.391 4.340 -0.001 0.000 0.210 232 L C 2.139 178.994 176.870 -0.026 0.000 1.081 232 L CA 1.368 56.182 54.840 -0.044 0.000 0.752 232 L CB -0.975 41.084 42.059 0.001 0.000 0.896 232 L HN 0.275 nan 8.230 nan 0.000 0.433 233 L N -0.039 121.180 121.223 -0.006 0.000 1.961 233 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 233 L C 2.556 179.419 176.870 -0.011 0.000 1.072 233 L CA 1.944 56.785 54.840 0.003 0.000 0.749 233 L CB -1.046 41.019 42.059 0.011 0.000 0.889 233 L HN 0.383 nan 8.230 nan 0.000 0.432 234 E N -0.932 119.253 120.200 -0.024 0.000 2.097 234 E HA -0.294 4.056 4.350 -0.001 0.000 0.196 234 E C 2.113 178.696 176.600 -0.028 0.000 1.000 234 E CA 1.366 57.751 56.400 -0.025 0.000 0.804 234 E CB -0.275 29.396 29.700 -0.048 0.000 0.740 234 E HN 0.589 nan 8.360 nan 0.000 0.454 235 A N 0.996 123.769 122.820 -0.079 0.000 1.858 235 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 235 A C 2.482 180.044 177.584 -0.035 0.000 1.190 235 A CA 1.809 53.780 52.037 -0.110 0.000 0.617 235 A CB -1.311 17.574 19.000 -0.191 0.000 0.827 235 A HN 0.388 nan 8.150 nan 0.000 0.443 236 G N -0.941 107.845 108.800 -0.024 0.000 2.469 236 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.220 236 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.220 236 G C 1.627 176.504 174.900 -0.037 0.000 1.136 236 G CA 1.410 46.531 45.100 0.034 0.000 0.759 236 G HN 0.613 nan 8.290 nan 0.000 0.562 237 Q N -0.860 118.918 119.800 -0.038 0.000 2.245 237 Q HA 0.080 4.419 4.340 -0.001 0.000 0.201 237 Q C 1.976 177.924 176.000 -0.087 0.000 0.955 237 Q CA 0.684 56.430 55.803 -0.095 0.000 0.870 237 Q CB -0.352 28.362 28.738 -0.041 0.000 0.945 237 Q HN 0.451 nan 8.270 nan 0.000 0.461 238 F N -0.092 119.757 119.950 -0.169 0.000 2.113 238 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 238 F C 1.519 177.195 175.800 -0.206 0.000 1.103 238 F CA 1.092 58.997 58.000 -0.157 0.000 1.248 238 F CB -0.066 38.855 39.000 -0.132 0.000 0.999 238 F HN 0.098 nan 8.300 nan 0.000 0.475 239 I N 0.865 121.412 120.570 -0.039 0.000 2.179 239 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 239 I C 2.768 178.681 176.117 -0.340 0.000 1.088 239 I CA 1.497 62.715 61.300 -0.137 0.000 1.357 239 I CB -2.105 35.932 38.000 0.062 0.000 1.051 239 I HN 0.249 nan 8.210 nan 0.000 0.409 240 A N 0.220 122.648 122.820 -0.652 0.000 1.908 240 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 240 A C 2.445 179.744 177.584 -0.475 0.000 1.181 240 A CA 2.442 53.854 52.037 -1.042 0.000 0.627 240 A CB -1.081 17.032 19.000 -1.477 0.000 0.818 240 A HN 0.406 nan 8.150 nan 0.000 0.445 241 T N 0.428 114.757 114.554 -0.375 0.000 2.708 241 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 241 T C 1.822 176.362 174.700 -0.267 0.000 1.037 241 T CA 1.607 63.539 62.100 -0.281 0.000 1.146 241 T CB -0.419 68.289 68.868 -0.267 0.000 0.865 241 T HN 0.391 nan 8.240 nan 0.000 0.435 242 L N 0.599 121.615 121.223 -0.346 0.000 2.017 242 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 242 L C 2.768 179.533 176.870 -0.176 0.000 1.073 242 L CA 1.506 56.175 54.840 -0.284 0.000 0.745 242 L CB -0.564 41.254 42.059 -0.401 0.000 0.894 242 L HN 0.307 nan 8.230 nan 0.000 0.432 243 E N 0.081 120.178 120.200 -0.172 0.000 2.077 243 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 243 E C 1.777 178.340 176.600 -0.061 0.000 0.989 243 E CA 1.152 57.498 56.400 -0.091 0.000 0.800 243 E CB -0.098 29.591 29.700 -0.019 0.000 0.746 243 E HN 0.499 nan 8.360 nan 0.000 0.452 244 N N 0.486 119.140 118.700 -0.077 0.000 2.457 244 N HA -0.090 4.649 4.740 -0.001 0.000 0.180 244 N C 1.681 177.167 175.510 -0.041 0.000 1.050 244 N CA 0.557 53.581 53.050 -0.043 0.000 0.906 244 N CB 0.032 38.492 38.487 -0.046 0.000 0.968 244 N HN 0.012 nan 8.380 nan 0.000 0.445 245 R N 1.234 121.698 120.500 -0.059 0.000 2.090 245 R HA 0.155 4.495 4.340 -0.001 0.000 0.219 245 R C 1.826 178.115 176.300 -0.019 0.000 1.100 245 R CA 1.230 57.304 56.100 -0.043 0.000 0.991 245 R CB -0.084 30.178 30.300 -0.062 0.000 0.893 245 R HN 0.205 nan 8.270 nan 0.000 0.443 246 Q N -1.111 118.679 119.800 -0.016 0.000 2.204 246 Q HA 0.195 4.535 4.340 -0.001 0.000 0.198 246 Q C 0.596 176.616 176.000 0.034 0.000 0.946 246 Q CA 0.799 56.611 55.803 0.014 0.000 0.859 246 Q CB 0.424 29.177 28.738 0.025 0.000 0.946 246 Q HN 0.543 nan 8.270 nan 0.000 0.474 247 G N 1.134 109.950 108.800 0.026 0.000 2.176 247 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.252 247 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.252 247 G C -0.264 174.716 174.900 0.133 0.000 1.024 247 G CA 0.150 45.285 45.100 0.059 0.000 0.755 247 G HN 0.164 nan 8.290 nan 0.000 0.507 248 L N -1.516 119.752 121.223 0.075 0.000 2.350 248 L HA 0.733 5.072 4.340 -0.001 0.000 0.260 248 L C 0.182 176.974 176.870 -0.130 0.000 1.015 248 L CA -1.207 53.714 54.840 0.134 0.000 0.821 248 L CB 2.137 44.290 42.059 0.157 0.000 1.370 248 L HN 0.005 nan 8.230 nan 0.000 0.416 249 K N 0.466 120.704 120.400 -0.270 0.000 2.259 249 K HA 0.640 4.959 4.320 -0.001 0.000 0.249 249 K C -1.208 175.361 176.600 -0.053 0.000 0.942 249 K CA -0.804 55.299 56.287 -0.308 0.000 0.816 249 K CB 2.774 34.855 32.500 -0.699 0.000 1.155 249 K HN 0.182 nan 8.250 nan 0.000 0.428 250 V N 1.703 121.621 119.914 0.007 0.000 2.686 250 V HA 0.281 4.401 4.120 -0.001 0.000 0.295 250 V C 0.386 176.497 176.094 0.028 0.000 1.057 250 V CA -0.165 62.198 62.300 0.106 0.000 1.012 250 V CB 1.054 32.957 31.823 0.133 0.000 1.006 250 V HN 1.041 nan 8.190 nan 0.000 0.477 251 A N 2.683 125.532 122.820 0.048 0.000 2.466 251 A HA -0.210 4.109 4.320 -0.001 0.000 0.295 251 A C 0.407 177.949 177.584 -0.070 0.000 1.465 251 A CA 0.744 52.733 52.037 -0.079 0.000 0.744 251 A CB -1.740 17.027 19.000 -0.388 0.000 1.098 251 A HN 1.674 nan 8.150 nan 0.000 0.402 252 C N 1.221 120.508 119.300 -0.022 0.000 2.258 252 C HA 0.705 5.165 4.460 -0.001 0.000 0.321 252 C C -0.436 174.460 174.990 -0.157 0.000 1.168 252 C CA -1.592 57.430 59.018 0.008 0.000 1.531 252 C CB 0.231 27.969 27.740 -0.004 0.000 2.095 252 C HN 0.483 nan 8.230 nan 0.000 0.449 253 P HA -0.123 nan 4.420 nan 0.000 0.216 253 P C 1.193 178.136 177.300 -0.596 0.000 1.150 253 P CA 1.621 64.326 63.100 -0.657 0.000 0.837 253 P CB 0.270 31.122 31.700 -1.414 0.000 0.786 254 E N -0.131 119.729 120.200 -0.566 0.000 2.058 254 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 254 E C 2.085 178.618 176.600 -0.112 0.000 0.997 254 E CA 1.325 57.551 56.400 -0.290 0.000 0.801 254 E CB -0.730 28.914 29.700 -0.092 0.000 0.746 254 E HN 0.448 nan 8.360 nan 0.000 0.450 255 E N 0.398 120.543 120.200 -0.092 0.000 2.077 255 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 255 E C 1.978 178.556 176.600 -0.038 0.000 0.989 255 E CA 1.050 57.438 56.400 -0.020 0.000 0.800 255 E CB -0.102 29.600 29.700 0.004 0.000 0.746 255 E HN 0.243 nan 8.360 nan 0.000 0.452 256 I N 1.019 121.528 120.570 -0.100 0.000 2.252 256 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 256 I C 2.566 178.552 176.117 -0.218 0.000 1.102 256 I CA 1.007 62.213 61.300 -0.157 0.000 1.385 256 I CB -0.285 37.633 38.000 -0.137 0.000 1.064 256 I HN 0.210 nan 8.210 nan 0.000 0.414 257 A N 0.192 122.950 122.820 -0.103 0.000 1.917 257 A HA -0.315 4.005 4.320 -0.001 0.000 0.219 257 A C 2.326 179.896 177.584 -0.023 0.000 1.182 257 A CA 2.018 54.060 52.037 0.008 0.000 0.633 257 A CB -1.117 18.019 19.000 0.227 0.000 0.819 257 A HN 0.563 nan 8.150 nan 0.000 0.448 258 Y N 0.329 120.567 120.300 -0.103 0.000 2.263 258 Y HA -0.094 4.456 4.550 -0.001 0.000 0.292 258 Y C 2.420 178.232 175.900 -0.146 0.000 1.130 258 Y CA 1.683 59.731 58.100 -0.087 0.000 1.179 258 Y CB -0.325 38.089 38.460 -0.076 0.000 0.998 258 Y HN 0.249 nan 8.280 nan 0.000 0.532 259 R N -0.127 120.200 120.500 -0.288 0.000 2.096 259 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 259 R C 1.937 177.992 176.300 -0.408 0.000 1.127 259 R CA 1.557 57.425 56.100 -0.386 0.000 0.968 259 R CB -0.226 29.912 30.300 -0.270 0.000 0.861 259 R HN 0.466 nan 8.270 nan 0.000 0.440 260 Q N 0.759 120.262 119.800 -0.496 0.000 2.482 260 Q HA -0.018 4.322 4.340 -0.001 0.000 0.209 260 Q C -0.000 175.707 176.000 -0.489 0.000 0.961 260 Q CA 0.397 55.815 55.803 -0.642 0.000 0.945 260 Q CB 0.407 28.326 28.738 -1.365 0.000 1.012 260 Q HN 0.286 nan 8.270 nan 0.000 0.515 261 K N -1.449 118.767 120.400 -0.306 0.000 3.341 261 K HA -0.177 4.142 4.320 -0.001 0.000 0.305 261 K C 0.177 176.860 176.600 0.138 0.000 1.270 261 K CA 0.974 57.207 56.287 -0.090 0.000 0.897 261 K CB -1.855 30.612 32.500 -0.055 0.000 1.264 261 K HN 0.311 nan 8.250 nan 0.000 0.468 262 W N 1.254 122.576 121.300 0.037 0.000 2.519 262 W HA 0.167 4.826 4.660 -0.000 0.000 0.266 262 W C 1.568 178.143 176.519 0.094 0.000 1.253 262 W CA 0.563 57.947 57.345 0.065 0.000 1.274 262 W CB -0.379 29.127 29.460 0.077 0.000 1.114 262 W HN 0.323 nan 8.180 nan 0.000 0.596 263 I N -1.229 119.527 120.570 0.310 0.000 3.074 263 I HA 0.489 4.659 4.170 -0.001 0.000 0.310 263 I C -0.549 175.723 176.117 0.258 0.000 1.153 263 I CA -1.212 60.243 61.300 0.259 0.000 0.993 263 I CB 2.178 40.335 38.000 0.262 0.000 1.237 263 I HN -0.289 nan 8.210 nan 0.000 0.443 264 D N 2.891 123.420 120.400 0.215 0.000 2.494 264 D HA 0.550 5.190 4.640 -0.001 0.000 0.259 264 D C 0.888 177.305 176.300 0.196 0.000 1.109 264 D CA -0.426 53.708 54.000 0.224 0.000 1.040 264 D CB 1.518 42.402 40.800 0.140 0.000 1.175 264 D HN 0.687 nan 8.370 nan 0.000 0.584 265 A N -0.024 122.909 122.820 0.188 0.000 1.972 265 A HA 0.057 4.376 4.320 -0.001 0.000 0.219 265 A C 2.097 179.661 177.584 -0.032 0.000 1.169 265 A CA 2.248 54.290 52.037 0.009 0.000 0.635 265 A CB -1.293 17.738 19.000 0.052 0.000 0.810 265 A HN 0.685 nan 8.150 nan 0.000 0.446 266 A N -0.744 122.090 122.820 0.023 0.000 1.898 266 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 266 A C 2.104 179.697 177.584 0.015 0.000 1.181 266 A CA 1.637 53.682 52.037 0.014 0.000 0.620 266 A CB -0.498 18.520 19.000 0.029 0.000 0.819 266 A HN 0.633 nan 8.150 nan 0.000 0.442 267 Q N -1.181 118.643 119.800 0.040 0.000 2.119 267 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 267 Q C 2.026 178.050 176.000 0.041 0.000 0.972 267 Q CA 1.296 57.136 55.803 0.062 0.000 0.847 267 Q CB -0.267 28.535 28.738 0.107 0.000 0.903 267 Q HN 0.548 nan 8.270 nan 0.000 0.433 268 L N 1.118 122.324 121.223 -0.029 0.000 2.093 268 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 268 L C 2.007 178.828 176.870 -0.081 0.000 1.085 268 L CA 1.850 56.626 54.840 -0.107 0.000 0.755 268 L CB -0.447 41.380 42.059 -0.386 0.000 0.904 268 L HN 0.186 nan 8.230 nan 0.000 0.435 269 E N -0.587 119.567 120.200 -0.077 0.000 2.051 269 E HA -0.296 4.054 4.350 -0.001 0.000 0.192 269 E C 2.241 178.837 176.600 -0.006 0.000 0.991 269 E CA 1.373 57.743 56.400 -0.051 0.000 0.799 269 E CB -0.074 29.602 29.700 -0.041 0.000 0.748 269 E HN 0.439 nan 8.360 nan 0.000 0.449 270 K N 0.287 120.694 120.400 0.012 0.000 2.147 270 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 270 K C 2.079 178.714 176.600 0.057 0.000 1.049 270 K CA 0.890 57.197 56.287 0.033 0.000 0.936 270 K CB -0.023 32.500 32.500 0.037 0.000 0.722 270 K HN 0.170 nan 8.250 nan 0.000 0.446 271 L N -0.112 121.158 121.223 0.077 0.000 2.201 271 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 271 L C 2.349 179.297 176.870 0.130 0.000 1.105 271 L CA 0.950 55.870 54.840 0.134 0.000 0.775 271 L CB -0.285 41.891 42.059 0.195 0.000 0.913 271 L HN 0.281 nan 8.230 nan 0.000 0.440 272 A N -0.424 122.446 122.820 0.083 0.000 1.943 272 A HA 0.091 4.410 4.320 -0.001 0.000 0.213 272 A C 2.535 180.161 177.584 0.071 0.000 1.181 272 A CA 0.941 53.028 52.037 0.083 0.000 0.653 272 A CB -0.397 18.622 19.000 0.031 0.000 0.833 272 A HN 0.309 nan 8.150 nan 0.000 0.451 273 A N 1.145 123.994 122.820 0.049 0.000 1.881 273 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 273 A C 0.230 177.843 177.584 0.047 0.000 1.215 273 A CA 2.365 54.426 52.037 0.039 0.000 0.648 273 A CB -1.950 17.068 19.000 0.031 0.000 0.832 273 A HN 0.473 nan 8.150 nan 0.000 0.455 274 P HA -0.040 nan 4.420 nan 0.000 0.220 274 P C 0.884 178.218 177.300 0.057 0.000 1.148 274 P CA 0.859 63.989 63.100 0.050 0.000 0.803 274 P CB -0.115 31.617 31.700 0.054 0.000 0.782 275 L N -1.763 119.510 121.223 0.083 0.000 2.628 275 L HA 0.292 4.632 4.340 -0.001 0.000 0.229 275 L C 2.211 179.135 176.870 0.090 0.000 1.137 275 L CA 0.042 54.941 54.840 0.099 0.000 0.909 275 L CB -0.719 41.443 42.059 0.172 0.000 1.137 275 L HN -0.129 nan 8.230 nan 0.000 0.470 276 A N 0.423 123.283 122.820 0.065 0.000 1.948 276 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 276 A C 2.049 179.661 177.584 0.045 0.000 1.177 276 A CA 1.520 53.588 52.037 0.051 0.000 0.636 276 A CB -0.213 18.808 19.000 0.034 0.000 0.815 276 A HN 0.187 nan 8.150 nan 0.000 0.449 277 K N 0.504 120.927 120.400 0.039 0.000 2.555 277 K HA -0.019 4.300 4.320 -0.001 0.000 0.193 277 K C 0.071 176.692 176.600 0.035 0.000 1.032 277 K CA 0.720 57.025 56.287 0.031 0.000 1.004 277 K CB -0.873 31.640 32.500 0.022 0.000 0.804 277 K HN 0.913 nan 8.250 nan 0.000 0.496 278 N N -3.331 115.401 118.700 0.053 0.000 2.831 278 N HA 0.264 5.003 4.740 -0.001 0.000 0.276 278 N C 1.140 176.699 175.510 0.082 0.000 1.416 278 N CA -0.321 52.764 53.050 0.058 0.000 0.799 278 N CB 0.265 38.784 38.487 0.054 0.000 1.554 278 N HN -0.190 nan 8.380 nan 0.000 0.541 279 G N -0.538 108.307 108.800 0.075 0.000 2.476 279 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 279 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 279 G C 0.976 175.948 174.900 0.120 0.000 1.164 279 G CA 0.974 46.120 45.100 0.076 0.000 0.768 279 G HN 0.603 nan 8.290 nan 0.000 0.560 280 Y N 1.671 121.989 120.300 0.030 0.000 2.165 280 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 280 Y C 2.869 178.838 175.900 0.115 0.000 1.155 280 Y CA 1.805 59.943 58.100 0.063 0.000 1.164 280 Y CB -0.313 38.167 38.460 0.034 0.000 0.978 280 Y HN 0.165 nan 8.280 nan 0.000 0.513 281 G N -1.028 107.929 108.800 0.260 0.000 2.394 281 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.215 281 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.215 281 G C 1.403 176.359 174.900 0.095 0.000 1.165 281 G CA 0.752 45.958 45.100 0.177 0.000 0.784 281 G HN 0.427 nan 8.290 nan 0.000 0.535 282 Q N -1.023 118.831 119.800 0.090 0.000 2.124 282 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 282 Q C 2.162 178.195 176.000 0.055 0.000 0.977 282 Q CA 1.381 57.219 55.803 0.058 0.000 0.850 282 Q CB -0.308 28.465 28.738 0.059 0.000 0.901 282 Q HN 0.627 nan 8.270 nan 0.000 0.429 283 Y N 1.034 121.291 120.300 -0.073 0.000 2.114 283 Y HA -0.237 4.313 4.550 -0.001 0.000 0.284 283 Y C 1.702 177.525 175.900 -0.128 0.000 1.143 283 Y CA 1.448 59.478 58.100 -0.118 0.000 1.135 283 Y CB -0.258 38.082 38.460 -0.200 0.000 0.980 283 Y HN 0.019 nan 8.280 nan 0.000 0.499 284 L N 0.203 121.354 121.223 -0.119 0.000 2.013 284 L HA -0.306 4.034 4.340 -0.001 0.000 0.212 284 L C 2.490 179.231 176.870 -0.216 0.000 1.073 284 L CA 1.999 56.715 54.840 -0.206 0.000 0.753 284 L CB -0.766 41.250 42.059 -0.071 0.000 0.890 284 L HN 0.217 nan 8.230 nan 0.000 0.432 285 K N 0.108 120.434 120.400 -0.124 0.000 2.044 285 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 285 K C 2.185 178.695 176.600 -0.150 0.000 1.049 285 K CA 1.728 57.946 56.287 -0.115 0.000 0.927 285 K CB -0.392 32.073 32.500 -0.059 0.000 0.713 285 K HN 0.246 nan 8.250 nan 0.000 0.443 286 R N 1.566 121.972 120.500 -0.158 0.000 2.152 286 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 286 R C 2.218 178.397 176.300 -0.202 0.000 1.117 286 R CA 0.803 56.813 56.100 -0.151 0.000 0.981 286 R CB -0.205 30.023 30.300 -0.120 0.000 0.870 286 R HN 0.153 nan 8.270 nan 0.000 0.451 287 L N 0.606 121.646 121.223 -0.305 0.000 2.191 287 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 287 L C 1.934 178.703 176.870 -0.168 0.000 1.103 287 L CA 0.916 55.591 54.840 -0.274 0.000 0.769 287 L CB -0.258 41.592 42.059 -0.349 0.000 0.908 287 L HN 0.311 nan 8.230 nan 0.000 0.438 288 L N -0.447 120.657 121.223 -0.198 0.000 2.622 288 L HA -0.069 4.271 4.340 -0.001 0.000 0.233 288 L C 1.251 178.083 176.870 -0.064 0.000 1.156 288 L CA 0.986 55.736 54.840 -0.149 0.000 0.866 288 L CB -0.465 41.497 42.059 -0.162 0.000 0.980 288 L HN 0.392 nan 8.230 nan 0.000 0.448 289 T N -4.836 109.677 114.554 -0.069 0.000 3.541 289 T HA 0.202 4.552 4.350 -0.001 0.000 0.309 289 T C -0.141 174.527 174.700 -0.054 0.000 0.973 289 T CA -0.521 61.551 62.100 -0.047 0.000 0.993 289 T CB 0.122 68.964 68.868 -0.044 0.000 1.206 289 T HN 0.224 nan 8.240 nan 0.000 0.489 290 E N 1.093 121.250 120.200 -0.071 0.000 2.275 290 E HA 0.430 4.779 4.350 -0.001 0.000 0.270 290 E C -1.268 175.258 176.600 -0.123 0.000 0.882 290 E CA -0.502 55.845 56.400 -0.088 0.000 0.758 290 E CB 1.845 31.490 29.700 -0.092 0.000 1.195 290 E HN 0.062 nan 8.360 nan 0.000 0.419 291 T N 2.790 117.244 114.554 -0.166 0.000 2.851 291 T HA 0.266 4.615 4.350 -0.001 0.000 0.298 291 T C -0.555 173.897 174.700 -0.413 0.000 0.977 291 T CA -0.170 61.752 62.100 -0.298 0.000 1.126 291 T CB 0.763 69.421 68.868 -0.349 0.000 0.916 291 T HN 0.246 nan 8.240 nan 0.000 0.529 292 V N 5.125 124.796 119.914 -0.406 0.000 2.407 292 V HA 0.373 4.493 4.120 -0.001 0.000 0.291 292 V C -0.666 175.214 176.094 -0.355 0.000 1.018 292 V CA -1.010 61.091 62.300 -0.333 0.000 0.842 292 V CB 0.740 32.471 31.823 -0.154 0.000 0.996 292 V HN 0.809 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 293 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758