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 2ca2_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.321 175.328 -0.012 0.000 0.993 4 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 4 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 5 W N 1.477 122.836 121.300 0.097 0.000 2.158 5 W HA 0.511 5.184 4.660 0.023 0.000 0.339 5 W C -0.493 175.975 176.519 -0.085 0.000 1.294 5 W CA 0.334 57.664 57.345 -0.025 0.000 1.231 5 W CB 0.025 29.291 29.460 -0.324 0.000 1.143 5 W HN 0.708 nan 8.180 nan 0.000 0.571 6 G N 1.765 110.617 108.800 0.086 0.000 2.793 6 G HA2 0.415 4.366 3.960 -0.014 0.000 0.248 6 G HA3 0.415 4.366 3.960 -0.014 0.000 0.248 6 G C -1.817 173.012 174.900 -0.119 0.000 1.198 6 G CA -0.737 44.222 45.100 -0.235 0.000 0.865 6 G HN 0.482 nan 8.290 nan 0.000 0.534 7 Y N 0.589 120.822 120.300 -0.112 0.000 2.707 7 Y HA 0.467 5.000 4.550 -0.027 0.000 0.249 7 Y C 1.364 177.185 175.900 -0.132 0.000 1.166 7 Y CA -0.158 57.897 58.100 -0.075 0.000 1.184 7 Y CB 1.178 39.582 38.460 -0.093 0.000 1.240 7 Y HN 0.644 nan 8.280 nan 0.000 0.547 8 G N 0.187 108.977 108.800 -0.017 0.000 2.502 8 G HA2 0.293 4.244 3.960 -0.014 0.000 0.305 8 G HA3 0.293 4.244 3.960 -0.014 0.000 0.305 8 G C 0.396 175.268 174.900 -0.047 0.000 1.190 8 G CA -0.704 44.383 45.100 -0.022 0.000 0.933 8 G HN 0.194 nan 8.290 nan 0.000 0.503 9 K N -0.678 119.655 120.400 -0.111 0.000 2.360 9 K HA -0.046 4.265 4.320 -0.014 0.000 0.201 9 K C 1.275 177.691 176.600 -0.307 0.000 1.046 9 K CA 1.525 57.685 56.287 -0.212 0.000 0.945 9 K CB -0.282 32.052 32.500 -0.277 0.000 0.750 9 K HN 0.640 nan 8.250 nan 0.000 0.464 10 H N -0.382 118.654 119.070 -0.056 0.000 2.648 10 H HA 0.167 4.713 4.556 -0.017 0.000 0.265 10 H C 0.236 175.201 175.328 -0.605 0.000 0.961 10 H CA 0.512 56.400 56.048 -0.266 0.000 1.185 10 H CB 0.331 29.990 29.762 -0.172 0.000 1.449 10 H HN 0.375 nan 8.280 nan 0.000 0.523 11 N N -0.195 118.396 118.700 -0.181 0.000 2.307 11 N HA 0.112 4.844 4.740 -0.014 0.000 0.248 11 N C 0.534 176.155 175.510 0.186 0.000 1.322 11 N CA 0.125 53.145 53.050 -0.051 0.000 0.861 11 N CB -0.032 38.457 38.487 0.003 0.000 1.303 11 N HN 0.151 nan 8.380 nan 0.000 0.498 12 G N 1.329 110.207 108.800 0.129 0.000 2.611 12 G HA2 0.304 4.255 3.960 -0.014 0.000 0.273 12 G HA3 0.304 4.255 3.960 -0.014 0.000 0.273 12 G C -1.477 173.080 174.900 -0.572 0.000 1.305 12 G CA -1.086 43.971 45.100 -0.071 0.000 1.010 12 G HN -0.072 nan 8.290 nan 0.000 0.509 13 P HA -0.147 nan 4.420 nan 0.000 0.217 13 P C 1.740 178.537 177.300 -0.837 0.000 1.148 13 P CA 1.540 63.558 63.100 -1.804 0.000 0.834 13 P CB 0.153 31.120 31.700 -1.221 0.000 0.783 14 E N -1.273 118.649 120.200 -0.463 0.000 2.409 14 E HA -0.202 4.139 4.350 -0.014 0.000 0.198 14 E C 1.185 177.674 176.600 -0.186 0.000 1.024 14 E CA 1.363 57.590 56.400 -0.288 0.000 0.861 14 E CB -1.108 28.405 29.700 -0.311 0.000 0.788 14 E HN 0.466 nan 8.360 nan 0.000 0.521 15 H N -1.653 117.385 119.070 -0.054 0.000 2.740 15 H HA 0.077 4.625 4.556 -0.013 0.000 0.265 15 H C 0.956 176.382 175.328 0.163 0.000 0.978 15 H CA -0.001 56.081 56.048 0.057 0.000 1.198 15 H CB 0.037 29.837 29.762 0.064 0.000 1.467 15 H HN 0.168 nan 8.280 nan 0.000 0.511 16 W N 1.932 123.333 121.300 0.168 0.000 2.350 16 W HA -0.155 4.497 4.660 -0.013 0.000 0.289 16 W C 2.399 179.018 176.519 0.167 0.000 1.215 16 W CA 1.421 58.860 57.345 0.156 0.000 1.236 16 W CB -1.231 28.257 29.460 0.046 0.000 1.130 16 W HN 0.575 nan 8.180 nan 0.000 0.541 17 H N -0.727 118.521 119.070 0.297 0.000 2.456 17 H HA -0.044 4.504 4.556 -0.014 0.000 0.296 17 H C 1.872 177.276 175.328 0.127 0.000 1.079 17 H CA 1.902 58.059 56.048 0.182 0.000 1.322 17 H CB -0.660 29.158 29.762 0.094 0.000 1.388 17 H HN 0.025 nan 8.280 nan 0.000 0.538 18 K N -0.045 120.071 120.400 -0.474 0.000 2.097 18 K HA -0.115 4.196 4.320 -0.014 0.000 0.206 18 K C 1.196 177.691 176.600 -0.174 0.000 1.049 18 K CA 1.558 57.643 56.287 -0.337 0.000 0.933 18 K CB 0.144 32.456 32.500 -0.315 0.000 0.717 18 K HN 0.450 nan 8.250 nan 0.000 0.442 19 D N -1.137 119.164 120.400 -0.166 0.000 2.388 19 D HA 0.050 4.681 4.640 -0.014 0.000 0.208 19 D C -0.423 175.429 176.300 -0.746 0.000 1.035 19 D CA 0.566 54.300 54.000 -0.442 0.000 0.875 19 D CB 0.570 41.037 40.800 -0.555 0.000 0.984 19 D HN 0.013 nan 8.370 nan 0.000 0.508 20 F N 1.083 121.031 119.950 -0.003 0.000 2.686 20 F HA 0.266 4.783 4.527 -0.016 0.000 0.365 20 F C -1.709 174.119 175.800 0.048 0.000 1.196 20 F CA -1.826 56.170 58.000 -0.008 0.000 1.198 20 F CB 1.842 40.798 39.000 -0.074 0.000 1.454 20 F HN -0.230 nan 8.300 nan 0.000 0.539 21 P HA -0.190 nan 4.420 nan 0.000 0.221 21 P C 1.750 179.132 177.300 0.136 0.000 1.145 21 P CA 1.289 64.471 63.100 0.137 0.000 0.795 21 P CB 0.633 32.379 31.700 0.077 0.000 0.775 22 I N -0.790 119.861 120.570 0.136 0.000 3.241 22 I HA -0.114 4.047 4.170 -0.014 0.000 0.280 22 I C 1.911 178.098 176.117 0.116 0.000 1.320 22 I CA 0.344 61.708 61.300 0.106 0.000 1.413 22 I CB -0.189 37.863 38.000 0.087 0.000 1.060 22 I HN -0.126 nan 8.210 nan 0.000 0.500 23 A N 0.544 123.462 122.820 0.164 0.000 2.070 23 A HA -0.168 4.143 4.320 -0.014 0.000 0.220 23 A C 1.902 179.550 177.584 0.106 0.000 1.159 23 A CA 1.234 53.372 52.037 0.168 0.000 0.656 23 A CB -0.262 18.898 19.000 0.267 0.000 0.800 23 A HN 0.464 nan 8.150 nan 0.000 0.453 24 K N -0.010 120.443 120.400 0.088 0.000 2.498 24 K HA 0.231 4.542 4.320 -0.014 0.000 0.207 24 K C 0.851 177.474 176.600 0.038 0.000 1.033 24 K CA 0.113 56.423 56.287 0.037 0.000 1.138 24 K CB 0.594 33.098 32.500 0.007 0.000 0.860 24 K HN 0.355 nan 8.250 nan 0.000 0.490 25 G N 1.029 109.861 108.800 0.054 0.000 2.653 25 G HA2 -0.042 3.909 3.960 -0.014 0.000 0.265 25 G HA3 -0.042 3.909 3.960 -0.014 0.000 0.265 25 G C 0.577 175.505 174.900 0.046 0.000 1.237 25 G CA -0.346 44.784 45.100 0.049 0.000 0.946 25 G HN 0.065 nan 8.290 nan 0.000 0.522 26 E N -0.554 119.674 120.200 0.047 0.000 2.358 26 E HA -0.047 4.295 4.350 -0.014 0.000 0.195 26 E C 1.473 178.115 176.600 0.070 0.000 1.010 26 E CA 0.435 56.864 56.400 0.049 0.000 0.856 26 E CB 0.197 29.923 29.700 0.044 0.000 0.795 26 E HN 0.638 nan 8.360 nan 0.000 0.504 27 R N 0.542 121.094 120.500 0.086 0.000 2.782 27 R HA 0.238 4.569 4.340 -0.014 0.000 0.293 27 R C -0.205 176.187 176.300 0.153 0.000 1.333 27 R CA -0.393 55.784 56.100 0.128 0.000 1.479 27 R CB 0.367 30.742 30.300 0.124 0.000 1.306 27 R HN -0.241 nan 8.270 nan 0.000 0.654 28 Q N 0.830 120.707 119.800 0.127 0.000 2.227 28 Q HA 0.397 4.729 4.340 -0.014 0.000 0.245 28 Q C -0.514 175.570 176.000 0.141 0.000 0.926 28 Q CA -0.348 55.529 55.803 0.123 0.000 0.895 28 Q CB 2.179 30.966 28.738 0.081 0.000 1.230 28 Q HN 0.382 nan 8.270 nan 0.000 0.450 29 S N 2.071 117.844 115.700 0.121 0.000 2.566 29 S HA 0.648 5.110 4.470 -0.014 0.000 0.298 29 S C -2.325 172.228 174.600 -0.078 0.000 1.083 29 S CA -1.121 57.086 58.200 0.012 0.000 0.978 29 S CB 2.029 65.209 63.200 -0.034 0.000 1.073 29 S HN 0.441 nan 8.310 nan 0.000 0.491 30 P HA 0.560 nan 4.420 nan 0.000 0.293 30 P C -0.946 176.162 177.300 -0.320 0.000 1.304 30 P CA -0.468 62.275 63.100 -0.595 0.000 0.767 30 P CB 0.568 31.753 31.700 -0.859 0.000 1.247 31 V N -4.589 115.124 119.914 -0.336 0.000 3.188 31 V HA 0.562 4.673 4.120 -0.014 0.000 0.305 31 V C -1.085 174.912 176.094 -0.161 0.000 1.232 31 V CA -1.063 61.095 62.300 -0.236 0.000 1.043 31 V CB 1.479 33.084 31.823 -0.362 0.000 1.068 31 V HN 0.438 nan 8.190 nan 0.000 0.439 32 D N 0.903 121.211 120.400 -0.154 0.000 2.304 32 D HA 0.469 5.101 4.640 -0.014 0.000 0.250 32 D C -0.381 175.802 176.300 -0.196 0.000 1.107 32 D CA -0.130 53.792 54.000 -0.130 0.000 0.885 32 D CB 1.042 41.777 40.800 -0.109 0.000 1.192 32 D HN 0.667 nan 8.370 nan 0.000 0.436 33 I N 3.377 123.806 120.570 -0.235 0.000 2.291 33 I HA 0.128 4.290 4.170 -0.014 0.000 0.290 33 I C -0.109 175.802 176.117 -0.343 0.000 1.050 33 I CA -0.534 60.526 61.300 -0.400 0.000 1.245 33 I CB 0.922 38.487 38.000 -0.724 0.000 1.405 33 I HN 0.347 nan 8.210 nan 0.000 0.478 34 D N 5.145 125.386 120.400 -0.264 0.000 2.380 34 D HA 0.040 4.671 4.640 -0.014 0.000 0.230 34 D C 1.372 177.555 176.300 -0.197 0.000 1.154 34 D CA -0.310 53.592 54.000 -0.164 0.000 0.859 34 D CB 1.333 42.080 40.800 -0.089 0.000 1.045 34 D HN 0.636 nan 8.370 nan 0.000 0.495 35 T N 1.325 115.740 114.554 -0.232 0.000 3.007 35 T HA -0.152 4.189 4.350 -0.014 0.000 0.270 35 T C 1.358 175.882 174.700 -0.292 0.000 1.107 35 T CA 0.962 62.933 62.100 -0.214 0.000 1.118 35 T CB -0.229 68.559 68.868 -0.133 0.000 0.889 35 T HN 0.440 nan 8.240 nan 0.000 0.506 36 H N 0.181 119.262 119.070 0.019 0.000 2.512 36 H HA 0.193 4.741 4.556 -0.014 0.000 0.279 36 H C 1.975 177.310 175.328 0.011 0.000 0.999 36 H CA 1.296 57.357 56.048 0.021 0.000 1.283 36 H CB 0.057 29.824 29.762 0.008 0.000 1.421 36 H HN 0.406 nan 8.280 nan 0.000 0.554 37 T N 0.184 114.775 114.554 0.061 0.000 3.015 37 T HA 0.277 4.618 4.350 -0.014 0.000 0.250 37 T C 0.940 175.648 174.700 0.014 0.000 1.057 37 T CA 0.200 62.321 62.100 0.034 0.000 1.066 37 T CB 0.066 68.944 68.868 0.018 0.000 0.959 37 T HN 0.311 nan 8.240 nan 0.000 0.488 38 A N 2.047 124.865 122.820 -0.004 0.000 2.498 38 A HA 0.329 4.640 4.320 -0.014 0.000 0.239 38 A C 0.378 177.986 177.584 0.039 0.000 1.068 38 A CA 0.268 52.319 52.037 0.023 0.000 0.766 38 A CB 0.217 19.259 19.000 0.069 0.000 1.003 38 A HN 0.132 nan 8.150 nan 0.000 0.497 39 K N 1.864 122.287 120.400 0.038 0.000 2.235 39 K HA 0.184 4.495 4.320 -0.014 0.000 0.266 39 K C -1.074 175.527 176.600 0.002 0.000 0.980 39 K CA -0.421 55.886 56.287 0.034 0.000 0.849 39 K CB 1.092 33.609 32.500 0.027 0.000 1.098 39 K HN 0.734 nan 8.250 nan 0.000 0.445 40 Y N 3.322 123.563 120.300 -0.099 0.000 2.729 40 Y HA -0.096 4.446 4.550 -0.014 0.000 0.331 40 Y C -0.113 175.735 175.900 -0.087 0.000 1.208 40 Y CA 0.390 58.402 58.100 -0.146 0.000 1.521 40 Y CB 0.401 38.787 38.460 -0.124 0.000 1.233 40 Y HN 0.439 nan 8.280 nan 0.000 0.539 41 D N 9.399 129.284 120.400 -0.857 0.000 2.453 41 D HA 0.239 4.871 4.640 -0.014 0.000 0.238 41 D C -2.082 173.699 176.300 -0.866 0.000 1.088 41 D CA -2.520 51.114 54.000 -0.610 0.000 0.854 41 D CB 1.744 42.378 40.800 -0.277 0.000 1.076 41 D HN 0.368 nan 8.370 nan 0.000 0.533 42 P HA -0.071 nan 4.420 nan 0.000 0.233 42 P C 1.046 178.261 177.300 -0.143 0.000 1.167 42 P CA 0.443 63.352 63.100 -0.319 0.000 0.770 42 P CB 0.277 32.045 31.700 0.115 0.000 0.837 43 S N -1.397 114.216 115.700 -0.145 0.000 2.562 43 S HA 0.034 4.495 4.470 -0.014 0.000 0.221 43 S C 0.790 175.355 174.600 -0.060 0.000 0.975 43 S CA -0.259 57.899 58.200 -0.071 0.000 0.918 43 S CB -0.798 62.371 63.200 -0.051 0.000 0.772 43 S HN -0.070 nan 8.310 nan 0.000 0.531 44 L N 2.949 124.115 121.223 -0.095 0.000 2.319 44 L HA 0.502 4.834 4.340 -0.014 0.000 0.280 44 L C -0.132 176.742 176.870 0.006 0.000 1.099 44 L CA 0.036 54.861 54.840 -0.026 0.000 0.828 44 L CB 0.837 42.863 42.059 -0.055 0.000 1.150 44 L HN 0.113 nan 8.230 nan 0.000 0.442 45 K N 5.225 125.652 120.400 0.044 0.000 2.107 45 K HA 0.440 4.751 4.320 -0.014 0.000 0.251 45 K C -2.285 174.375 176.600 0.100 0.000 1.012 45 K CA -1.274 55.039 56.287 0.043 0.000 0.920 45 K CB -0.147 32.364 32.500 0.018 0.000 1.033 45 K HN 0.385 nan 8.250 nan 0.000 0.478 46 P HA 0.081 nan 4.420 nan 0.000 0.275 46 P C -0.613 176.709 177.300 0.037 0.000 1.228 46 P CA -0.255 62.896 63.100 0.085 0.000 0.786 46 P CB 0.478 32.197 31.700 0.032 0.000 0.927 47 L N 1.343 122.583 121.223 0.029 0.000 2.439 47 L HA 0.198 4.530 4.340 -0.014 0.000 0.269 47 L C 0.853 177.652 176.870 -0.117 0.000 1.179 47 L CA 0.423 55.191 54.840 -0.120 0.000 0.828 47 L CB 0.451 42.392 42.059 -0.196 0.000 1.106 47 L HN 0.370 nan 8.230 nan 0.000 0.467 48 S N 2.160 117.766 115.700 -0.156 0.000 2.667 48 S HA 0.442 4.903 4.470 -0.014 0.000 0.304 48 S C -0.667 173.799 174.600 -0.225 0.000 1.135 48 S CA -0.562 57.547 58.200 -0.152 0.000 1.125 48 S CB 0.719 63.850 63.200 -0.114 0.000 0.996 48 S HN 0.277 nan 8.310 nan 0.000 0.474 49 V N 5.176 124.928 119.914 -0.269 0.000 2.311 49 V HA 0.433 4.545 4.120 -0.014 0.000 0.275 49 V C -0.279 175.583 176.094 -0.387 0.000 1.022 49 V CA -0.568 61.456 62.300 -0.459 0.000 0.830 49 V CB 1.335 32.825 31.823 -0.554 0.000 1.012 49 V HN 0.863 nan 8.190 nan 0.000 0.452 50 S N 5.268 120.799 115.700 -0.282 0.000 2.577 50 S HA 0.496 4.957 4.470 -0.014 0.000 0.294 50 S C -0.126 174.544 174.600 0.116 0.000 1.161 50 S CA -0.500 57.650 58.200 -0.083 0.000 1.143 50 S CB 0.073 63.251 63.200 -0.037 0.000 0.991 50 S HN 0.730 nan 8.310 nan 0.000 0.475 51 Y N 1.202 121.484 120.300 -0.029 0.000 2.660 51 Y HA 0.085 4.628 4.550 -0.012 0.000 0.254 51 Y C 1.557 177.453 175.900 -0.007 0.000 1.176 51 Y CA -0.733 57.351 58.100 -0.025 0.000 1.195 51 Y CB 0.438 38.874 38.460 -0.040 0.000 1.190 51 Y HN 0.609 nan 8.280 nan 0.000 0.535 52 D N 0.298 120.777 120.400 0.131 0.000 2.310 52 D HA -0.191 4.441 4.640 -0.014 0.000 0.212 52 D C 1.199 177.540 176.300 0.068 0.000 0.965 52 D CA 0.913 54.958 54.000 0.076 0.000 0.879 52 D CB 0.180 41.004 40.800 0.040 0.000 0.921 52 D HN 0.344 nan 8.370 nan 0.000 0.510 53 Q N 0.048 119.896 119.800 0.081 0.000 2.179 53 Q HA 0.360 4.691 4.340 -0.014 0.000 0.213 53 Q C -0.132 175.923 176.000 0.093 0.000 0.833 53 Q CA -0.227 55.619 55.803 0.072 0.000 0.990 53 Q CB 1.012 29.786 28.738 0.059 0.000 1.132 53 Q HN 0.311 nan 8.270 nan 0.000 0.493 54 A N 0.197 123.085 122.820 0.113 0.000 2.540 54 A HA 0.234 4.545 4.320 -0.014 0.000 0.239 54 A C -0.116 177.610 177.584 0.236 0.000 1.061 54 A CA 0.525 52.663 52.037 0.168 0.000 0.758 54 A CB 0.257 19.343 19.000 0.142 0.000 0.991 54 A HN 0.202 nan 8.150 nan 0.000 0.502 55 T N 2.725 117.465 114.554 0.309 0.000 2.977 55 T HA 0.425 4.767 4.350 -0.014 0.000 0.346 55 T C 0.237 174.996 174.700 0.097 0.000 1.140 55 T CA -0.040 62.166 62.100 0.177 0.000 1.040 55 T CB 0.332 69.264 68.868 0.107 0.000 1.046 55 T HN 0.922 nan 8.240 nan 0.000 0.494 56 S N 3.226 118.864 115.700 -0.103 0.000 2.580 56 S HA 0.523 4.985 4.470 -0.014 0.000 0.274 56 S C 0.841 175.297 174.600 -0.240 0.000 1.329 56 S CA -0.787 57.082 58.200 -0.551 0.000 1.036 56 S CB 0.983 63.884 63.200 -0.498 0.000 0.919 56 S HN 0.574 nan 8.310 nan 0.000 0.515 57 L N 0.568 121.657 121.223 -0.224 0.000 2.641 57 L HA 0.390 4.721 4.340 -0.014 0.000 0.207 57 L C 0.674 177.518 176.870 -0.044 0.000 1.049 57 L CA -0.123 54.659 54.840 -0.097 0.000 0.866 57 L CB 0.082 42.098 42.059 -0.073 0.000 1.264 57 L HN 0.847 nan 8.230 nan 0.000 0.483 58 R N -0.519 119.947 120.500 -0.056 0.000 2.733 58 R HA 0.604 4.935 4.340 -0.014 0.000 0.272 58 R C -1.432 174.808 176.300 -0.100 0.000 1.029 58 R CA -0.617 55.475 56.100 -0.013 0.000 0.888 58 R CB 1.598 31.875 30.300 -0.037 0.000 1.251 58 R HN -0.022 nan 8.270 nan 0.000 0.464 59 I N 1.215 121.702 120.570 -0.139 0.000 2.545 59 I HA 0.676 4.837 4.170 -0.014 0.000 0.292 59 I C -1.752 174.263 176.117 -0.169 0.000 1.040 59 I CA -1.474 59.664 61.300 -0.270 0.000 1.068 59 I CB 1.949 39.594 38.000 -0.592 0.000 1.251 59 I HN 0.739 nan 8.210 nan 0.000 0.424 60 L N 7.324 128.474 121.223 -0.121 0.000 2.445 60 L HA 0.546 4.878 4.340 -0.014 0.000 0.262 60 L C -1.483 175.363 176.870 -0.039 0.000 0.974 60 L CA -0.379 54.411 54.840 -0.084 0.000 0.822 60 L CB 1.886 43.895 42.059 -0.083 0.000 1.339 60 L HN 0.632 nan 8.230 nan 0.000 0.409 61 N N 2.494 121.171 118.700 -0.040 0.000 2.437 61 N HA 0.160 4.891 4.740 -0.014 0.000 0.243 61 N C -0.136 175.336 175.510 -0.063 0.000 1.041 61 N CA -0.194 52.849 53.050 -0.011 0.000 0.940 61 N CB 0.644 39.129 38.487 -0.003 0.000 1.133 61 N HN 0.804 nan 8.380 nan 0.000 0.506 62 N N 3.098 121.721 118.700 -0.129 0.000 2.336 62 N HA 0.136 4.867 4.740 -0.014 0.000 0.189 62 N C 1.043 176.420 175.510 -0.223 0.000 1.113 62 N CA 0.443 53.364 53.050 -0.216 0.000 0.858 62 N CB 0.035 38.322 38.487 -0.332 0.000 0.970 62 N HN 0.625 nan 8.380 nan 0.000 0.471 63 G N 0.296 109.035 108.800 -0.102 0.000 2.175 63 G HA2 -0.301 3.650 3.960 -0.014 0.000 0.244 63 G HA3 -0.301 3.650 3.960 -0.014 0.000 0.244 63 G C 0.585 175.593 174.900 0.179 0.000 0.982 63 G CA 0.545 45.661 45.100 0.027 0.000 0.641 63 G HN 0.729 nan 8.290 nan 0.000 0.527 64 H N -1.831 117.339 119.070 0.167 0.000 3.794 64 H HA 0.698 5.262 4.556 0.012 0.000 0.258 64 H C 0.770 176.222 175.328 0.206 0.000 1.120 64 H CA 0.890 57.108 56.048 0.283 0.000 1.166 64 H CB 0.244 30.143 29.762 0.228 0.000 1.517 64 H HN 1.438 nan 8.280 nan 0.000 0.615 65 A N 1.190 124.021 122.820 0.018 0.000 2.483 65 A HA 0.489 4.801 4.320 -0.014 0.000 0.306 65 A C -2.036 175.573 177.584 0.041 0.000 1.137 65 A CA -0.626 51.423 52.037 0.020 0.000 0.626 65 A CB 0.545 19.503 19.000 -0.069 0.000 1.352 65 A HN 0.230 nan 8.150 nan 0.000 0.508 66 F N 0.310 120.303 119.950 0.072 0.000 2.467 66 F HA 0.740 5.245 4.527 -0.036 0.000 0.336 66 F C -0.562 175.210 175.800 -0.047 0.000 1.123 66 F CA -0.959 57.009 58.000 -0.054 0.000 0.964 66 F CB 0.983 39.904 39.000 -0.133 0.000 1.136 66 F HN 0.474 nan 8.300 nan 0.000 0.447 67 N N 2.582 121.283 118.700 0.001 0.000 2.400 67 N HA 0.576 5.307 4.740 -0.014 0.000 0.288 67 N C -1.542 173.858 175.510 -0.185 0.000 1.024 67 N CA -1.026 51.975 53.050 -0.082 0.000 0.894 67 N CB 2.640 41.083 38.487 -0.073 0.000 1.173 67 N HN 0.435 nan 8.380 nan 0.000 0.487 68 V N 2.221 121.888 119.914 -0.411 0.000 2.350 68 V HA 0.204 4.316 4.120 -0.014 0.000 0.276 68 V C -0.068 175.792 176.094 -0.390 0.000 1.028 68 V CA -0.448 61.503 62.300 -0.582 0.000 0.860 68 V CB 0.973 32.132 31.823 -1.107 0.000 0.990 68 V HN 0.667 nan 8.190 nan 0.000 0.453 69 E N 3.930 123.955 120.200 -0.292 0.000 2.204 69 E HA 0.629 4.970 4.350 -0.014 0.000 0.276 69 E C -1.354 175.072 176.600 -0.291 0.000 0.974 69 E CA -0.353 55.961 56.400 -0.144 0.000 0.815 69 E CB 1.836 31.474 29.700 -0.103 0.000 1.119 69 E HN 0.507 nan 8.360 nan 0.000 0.393 70 F N 0.640 120.575 119.950 -0.025 0.000 2.561 70 F HA 0.190 4.708 4.527 -0.014 0.000 0.321 70 F C 0.220 176.037 175.800 0.028 0.000 1.065 70 F CA -1.076 56.929 58.000 0.009 0.000 0.934 70 F CB 1.329 40.327 39.000 -0.004 0.000 1.215 70 F HN 0.296 nan 8.300 nan 0.000 0.471 71 D N 1.719 122.244 120.400 0.208 0.000 2.338 71 D HA 0.085 4.716 4.640 -0.014 0.000 0.255 71 D C -0.229 176.180 176.300 0.183 0.000 1.237 71 D CA -0.117 53.974 54.000 0.152 0.000 0.883 71 D CB 0.400 41.265 40.800 0.109 0.000 1.087 71 D HN 0.523 nan 8.370 nan 0.000 0.485 72 D N 1.192 121.716 120.400 0.206 0.000 2.772 72 D HA -0.018 4.613 4.640 -0.014 0.000 0.272 72 D C 0.512 176.967 176.300 0.259 0.000 1.314 72 D CA -0.312 53.832 54.000 0.241 0.000 0.835 72 D CB -0.332 40.709 40.800 0.402 0.000 1.080 72 D HN 0.177 nan 8.370 nan 0.000 0.482 73 S N -1.128 114.678 115.700 0.177 0.000 2.558 73 S HA 0.092 4.553 4.470 -0.014 0.000 0.217 73 S C 0.701 175.372 174.600 0.117 0.000 0.975 73 S CA -0.045 58.247 58.200 0.155 0.000 0.912 73 S CB 0.072 63.337 63.200 0.108 0.000 0.776 73 S HN 0.310 nan 8.310 nan 0.000 0.526 74 Q N -0.105 119.751 119.800 0.093 0.000 2.534 74 Q HA 0.312 4.644 4.340 -0.014 0.000 0.290 74 Q C -1.858 174.156 176.000 0.024 0.000 0.991 74 Q CA -0.884 54.950 55.803 0.052 0.000 0.783 74 Q CB 1.053 29.819 28.738 0.046 0.000 1.470 74 Q HN -0.025 nan 8.270 nan 0.000 0.406 75 D N 1.369 121.768 120.400 -0.001 0.000 2.885 75 D HA 0.052 4.683 4.640 -0.014 0.000 0.234 75 D C 0.260 176.565 176.300 0.009 0.000 1.129 75 D CA 0.502 54.490 54.000 -0.020 0.000 0.991 75 D CB 0.217 40.996 40.800 -0.035 0.000 1.137 75 D HN 0.281 nan 8.370 nan 0.000 0.459 76 K N 0.030 120.448 120.400 0.029 0.000 2.186 76 K HA 0.173 4.484 4.320 -0.014 0.000 0.202 76 K C 0.675 177.315 176.600 0.066 0.000 1.052 76 K CA 0.432 56.749 56.287 0.050 0.000 0.965 76 K CB 0.659 33.200 32.500 0.068 0.000 0.746 76 K HN 0.083 nan 8.250 nan 0.000 0.457 77 A N 1.523 124.378 122.820 0.058 0.000 2.457 77 A HA 0.478 4.790 4.320 -0.014 0.000 0.283 77 A C -0.738 176.941 177.584 0.158 0.000 1.166 77 A CA -0.740 51.361 52.037 0.105 0.000 0.740 77 A CB 0.815 19.729 19.000 -0.144 0.000 1.181 77 A HN -0.008 nan 8.150 nan 0.000 0.446 78 V N 0.340 120.394 119.914 0.233 0.000 2.962 78 V HA 0.809 4.921 4.120 -0.014 0.000 0.313 78 V C -0.812 175.323 176.094 0.068 0.000 1.099 78 V CA -0.975 61.415 62.300 0.150 0.000 0.971 78 V CB 1.971 33.811 31.823 0.030 0.000 1.028 78 V HN 0.799 nan 8.190 nan 0.000 0.430 79 L N 3.443 124.656 121.223 -0.016 0.000 2.333 79 L HA 0.776 5.108 4.340 -0.014 0.000 0.280 79 L C -0.399 176.379 176.870 -0.154 0.000 1.004 79 L CA -0.358 54.349 54.840 -0.223 0.000 0.820 79 L CB 1.570 43.281 42.059 -0.580 0.000 1.247 79 L HN 1.141 nan 8.230 nan 0.000 0.416 80 K N 3.054 123.349 120.400 -0.175 0.000 2.507 80 K HA 0.859 5.170 4.320 -0.014 0.000 0.284 80 K C -0.183 176.331 176.600 -0.143 0.000 1.038 80 K CA -0.191 56.028 56.287 -0.112 0.000 0.903 80 K CB 1.641 34.111 32.500 -0.049 0.000 1.531 80 K HN 0.668 nan 8.250 nan 0.000 0.430 81 G N -0.512 108.229 108.800 -0.099 0.000 2.642 81 G HA2 0.182 4.134 3.960 -0.014 0.000 0.231 81 G HA3 0.182 4.134 3.960 -0.014 0.000 0.231 81 G C 0.594 175.415 174.900 -0.131 0.000 1.338 81 G CA 0.425 45.470 45.100 -0.091 0.000 0.883 81 G HN 1.886 nan 8.290 nan 0.000 0.570 82 G N -0.803 107.945 108.800 -0.088 0.000 2.583 82 G HA2 -0.058 3.894 3.960 -0.014 0.000 0.292 82 G HA3 -0.058 3.894 3.960 -0.014 0.000 0.292 82 G C -0.401 174.489 174.900 -0.016 0.000 1.203 82 G CA 1.629 46.685 45.100 -0.075 0.000 0.987 82 G HN 1.629 nan 8.290 nan 0.000 0.554 83 P HA 0.285 nan 4.420 nan 0.000 0.257 83 P C 0.546 177.805 177.300 -0.069 0.000 1.281 83 P CA 0.208 63.294 63.100 -0.024 0.000 0.826 83 P CB -0.010 31.688 31.700 -0.003 0.000 1.237 84 L N 0.031 121.180 121.223 -0.122 0.000 2.379 84 L HA 0.449 4.781 4.340 -0.014 0.000 0.269 84 L C 0.467 177.341 176.870 0.007 0.000 1.084 84 L CA -0.453 54.328 54.840 -0.098 0.000 0.802 84 L CB 0.794 42.695 42.059 -0.263 0.000 1.175 84 L HN -0.240 nan 8.230 nan 0.000 0.448 85 D N 1.714 122.171 120.400 0.095 0.000 2.440 85 D HA 0.516 5.147 4.640 -0.014 0.000 0.239 85 D C 0.190 176.567 176.300 0.127 0.000 1.084 85 D CA 0.423 54.470 54.000 0.079 0.000 0.843 85 D CB 1.971 42.799 40.800 0.046 0.000 1.097 85 D HN 0.754 nan 8.370 nan 0.000 0.531 86 G N 2.020 110.861 108.800 0.069 0.000 2.631 86 G HA2 -0.175 3.777 3.960 -0.014 0.000 0.504 86 G HA3 -0.175 3.777 3.960 -0.014 0.000 0.504 86 G C -0.389 174.565 174.900 0.090 0.000 1.306 86 G CA -0.944 44.167 45.100 0.018 0.000 0.897 86 G HN 0.359 nan 8.290 nan 0.000 0.520 87 T N 0.945 115.482 114.554 -0.027 0.000 2.771 87 T HA 0.585 4.927 4.350 -0.014 0.000 0.291 87 T C -0.657 173.965 174.700 -0.130 0.000 0.954 87 T CA 0.352 62.435 62.100 -0.029 0.000 1.045 87 T CB 0.814 69.621 68.868 -0.101 0.000 0.917 87 T HN 0.467 nan 8.240 nan 0.000 0.484 88 Y N 1.680 121.877 120.300 -0.171 0.000 2.376 88 Y HA 0.483 5.023 4.550 -0.016 0.000 0.340 88 Y C 0.761 176.560 175.900 -0.170 0.000 0.965 88 Y CA -1.177 56.815 58.100 -0.180 0.000 1.078 88 Y CB 1.594 39.980 38.460 -0.122 0.000 1.193 88 Y HN 0.357 nan 8.280 nan 0.000 0.452 89 R N 2.619 122.961 120.500 -0.264 0.000 2.346 89 R HA 0.375 4.706 4.340 -0.014 0.000 0.311 89 R C -1.174 175.042 176.300 -0.140 0.000 0.983 89 R CA -1.163 54.768 56.100 -0.281 0.000 0.880 89 R CB 1.445 31.395 30.300 -0.584 0.000 1.100 89 R HN 0.517 nan 8.270 nan 0.000 0.453 90 L N 4.295 125.473 121.223 -0.075 0.000 2.477 90 L HA 0.062 4.394 4.340 -0.014 0.000 0.272 90 L C 0.514 177.333 176.870 -0.086 0.000 1.157 90 L CA 0.869 55.517 54.840 -0.321 0.000 0.889 90 L CB 0.380 42.084 42.059 -0.591 0.000 1.158 90 L HN 0.806 nan 8.230 nan 0.000 0.473 91 I N 2.562 123.148 120.570 0.026 0.000 3.194 91 I HA 0.161 4.323 4.170 -0.014 0.000 0.271 91 I C -0.245 175.967 176.117 0.157 0.000 1.150 91 I CA 0.085 61.495 61.300 0.185 0.000 1.440 91 I CB 0.300 38.469 38.000 0.283 0.000 1.276 91 I HN 0.887 nan 8.210 nan 0.000 0.457 92 Q N 0.268 120.132 119.800 0.107 0.000 2.633 92 Q HA 0.394 4.725 4.340 -0.014 0.000 0.289 92 Q C -1.224 174.864 176.000 0.147 0.000 0.940 92 Q CA -0.758 55.136 55.803 0.152 0.000 0.785 92 Q CB 1.322 30.098 28.738 0.063 0.000 1.467 92 Q HN 0.169 nan 8.270 nan 0.000 0.401 93 F N -0.997 119.033 119.950 0.134 0.000 2.576 93 F HA 0.928 5.451 4.527 -0.008 0.000 0.313 93 F C -0.944 174.806 175.800 -0.084 0.000 1.078 93 F CA -0.574 57.394 58.000 -0.054 0.000 0.921 93 F CB 1.911 40.860 39.000 -0.085 0.000 1.232 93 F HN 0.849 nan 8.300 nan 0.000 0.459 94 H N 0.012 119.110 119.070 0.048 0.000 2.960 94 H HA 0.650 5.201 4.556 -0.008 0.000 0.323 94 H C -2.211 172.884 175.328 -0.388 0.000 1.326 94 H CA -1.132 54.795 56.048 -0.202 0.000 1.124 94 H CB 1.812 31.494 29.762 -0.134 0.000 1.853 94 H HN 0.662 nan 8.280 nan 0.000 0.536 95 F N -0.400 119.529 119.950 -0.035 0.000 2.631 95 F HA 0.499 5.012 4.527 -0.022 0.000 0.328 95 F C 0.083 175.898 175.800 0.026 0.000 1.067 95 F CA -0.698 57.362 58.000 0.102 0.000 0.969 95 F CB 1.932 41.117 39.000 0.308 0.000 1.332 95 F HN 0.415 nan 8.300 nan 0.000 0.490 96 H N -0.017 119.433 119.070 0.633 0.000 2.667 96 H HA 0.344 4.895 4.556 -0.009 0.000 0.353 96 H C -1.550 174.132 175.328 0.589 0.000 1.072 96 H CA -0.918 55.366 56.048 0.394 0.000 1.214 96 H CB 2.098 32.055 29.762 0.324 0.000 1.600 96 H HN 0.811 nan 8.280 nan 0.000 0.527 97 W N 1.678 123.239 121.300 0.434 0.000 3.018 97 W HA 0.698 5.338 4.660 -0.032 0.000 0.352 97 W C -0.805 175.941 176.519 0.379 0.000 1.230 97 W CA -1.362 56.193 57.345 0.350 0.000 1.162 97 W CB 0.519 30.182 29.460 0.338 0.000 1.483 97 W HN 0.679 nan 8.180 nan 0.000 0.584 98 G N -0.231 108.879 108.800 0.516 0.000 2.552 98 G HA2 0.422 4.373 3.960 -0.014 0.000 0.324 98 G HA3 0.422 4.373 3.960 -0.014 0.000 0.324 98 G C 0.258 175.395 174.900 0.395 0.000 1.217 98 G CA -0.412 44.942 45.100 0.424 0.000 0.989 98 G HN 0.911 nan 8.290 nan 0.000 0.490 99 S N -1.215 114.671 115.700 0.311 0.000 2.496 99 S HA 0.236 4.697 4.470 -0.014 0.000 0.224 99 S C 0.586 175.297 174.600 0.184 0.000 0.996 99 S CA 0.267 58.609 58.200 0.237 0.000 0.927 99 S CB -0.102 63.213 63.200 0.191 0.000 0.774 99 S HN 0.207 nan 8.310 nan 0.000 0.524 100 L N 1.401 122.730 121.223 0.176 0.000 2.415 100 L HA 0.481 4.813 4.340 -0.014 0.000 0.256 100 L C -0.040 176.891 176.870 0.102 0.000 1.010 100 L CA -0.391 54.520 54.840 0.118 0.000 0.826 100 L CB 1.483 43.600 42.059 0.097 0.000 1.405 100 L HN -0.063 nan 8.230 nan 0.000 0.410 101 D N 1.348 121.785 120.400 0.062 0.000 2.263 101 D HA -0.088 4.543 4.640 -0.014 0.000 0.208 101 D C 1.694 178.005 176.300 0.018 0.000 0.971 101 D CA 1.364 55.388 54.000 0.040 0.000 0.867 101 D CB 0.252 41.064 40.800 0.019 0.000 0.929 101 D HN 0.847 nan 8.370 nan 0.000 0.492 102 G N -0.204 108.600 108.800 0.007 0.000 2.848 102 G HA2 -0.043 3.908 3.960 -0.014 0.000 0.208 102 G HA3 -0.043 3.908 3.960 -0.014 0.000 0.208 102 G C 0.503 175.363 174.900 -0.066 0.000 1.152 102 G CA 0.076 45.157 45.100 -0.033 0.000 0.789 102 G HN 0.382 nan 8.290 nan 0.000 0.531 103 Q N -3.440 116.329 119.800 -0.052 0.000 2.575 103 Q HA 0.580 4.911 4.340 -0.014 0.000 0.290 103 Q C 0.053 175.959 176.000 -0.156 0.000 0.963 103 Q CA -0.451 55.244 55.803 -0.180 0.000 0.783 103 Q CB 1.381 30.059 28.738 -0.100 0.000 1.467 103 Q HN 0.391 nan 8.270 nan 0.000 0.402 104 G N 0.567 109.065 108.800 -0.503 0.000 3.505 104 G HA2 -0.156 3.795 3.960 -0.014 0.000 0.210 104 G HA3 -0.156 3.795 3.960 -0.014 0.000 0.210 104 G C 0.082 174.881 174.900 -0.168 0.000 1.047 104 G CA 0.109 45.084 45.100 -0.209 0.000 0.884 104 G HN 1.158 nan 8.290 nan 0.000 0.434 105 S N 0.479 116.103 115.700 -0.126 0.000 2.593 105 S HA 0.575 5.036 4.470 -0.014 0.000 0.269 105 S C 0.836 175.412 174.600 -0.040 0.000 1.334 105 S CA 0.724 58.995 58.200 0.119 0.000 1.015 105 S CB 2.057 65.504 63.200 0.412 0.000 0.912 105 S HN 0.375 nan 8.310 nan 0.000 0.541 106 E N 0.704 120.989 120.200 0.142 0.000 2.065 106 E HA 0.044 4.386 4.350 -0.014 0.000 0.191 106 E C -0.123 176.455 176.600 -0.036 0.000 0.960 106 E CA 0.421 56.856 56.400 0.057 0.000 0.824 106 E CB -0.176 29.527 29.700 0.005 0.000 0.793 106 E HN 0.788 nan 8.360 nan 0.000 0.459 107 H N 0.638 119.802 119.070 0.157 0.000 2.629 107 H HA 0.143 4.690 4.556 -0.015 0.000 0.357 107 H C 0.025 175.527 175.328 0.291 0.000 1.121 107 H CA 0.415 56.572 56.048 0.183 0.000 1.406 107 H CB 0.952 30.843 29.762 0.216 0.000 1.456 107 H HN 0.022 nan 8.280 nan 0.000 0.579 108 T N -0.819 113.867 114.554 0.221 0.000 2.893 108 T HA 0.600 4.942 4.350 -0.014 0.000 0.291 108 T C -0.886 173.795 174.700 -0.031 0.000 1.028 108 T CA -1.025 61.096 62.100 0.036 0.000 0.995 108 T CB 1.165 69.996 68.868 -0.062 0.000 1.051 108 T HN 0.281 nan 8.240 nan 0.000 0.470 109 V N 2.649 122.490 119.914 -0.121 0.000 2.350 109 V HA 0.379 4.490 4.120 -0.014 0.000 0.285 109 V C -0.378 175.634 176.094 -0.136 0.000 1.014 109 V CA -0.684 61.520 62.300 -0.160 0.000 0.831 109 V CB 0.673 32.446 31.823 -0.083 0.000 1.000 109 V HN 1.113 nan 8.190 nan 0.000 0.433 110 D N 4.287 124.604 120.400 -0.138 0.000 2.772 110 D HA -0.177 4.455 4.640 -0.014 0.000 0.233 110 D C 0.955 177.203 176.300 -0.086 0.000 1.143 110 D CA 0.994 54.943 54.000 -0.085 0.000 0.700 110 D CB -0.531 40.244 40.800 -0.042 0.000 1.076 110 D HN 0.892 nan 8.370 nan 0.000 0.430 111 K N -2.909 117.431 120.400 -0.100 0.000 3.500 111 K HA -0.281 4.031 4.320 -0.014 0.000 0.313 111 K C 0.516 177.035 176.600 -0.134 0.000 1.338 111 K CA 1.408 57.635 56.287 -0.099 0.000 0.963 111 K CB -1.704 30.752 32.500 -0.074 0.000 1.267 111 K HN 0.620 nan 8.250 nan 0.000 0.448 112 K N 2.495 122.788 120.400 -0.178 0.000 2.297 112 K HA 0.194 4.505 4.320 -0.014 0.000 0.286 112 K C -0.386 176.002 176.600 -0.353 0.000 1.053 112 K CA -0.295 55.826 56.287 -0.277 0.000 0.940 112 K CB 0.690 32.975 32.500 -0.358 0.000 1.019 112 K HN -0.003 nan 8.250 nan 0.000 0.475 113 K N 3.454 123.651 120.400 -0.338 0.000 2.110 113 K HA 0.222 4.534 4.320 -0.014 0.000 0.263 113 K C -0.834 175.536 176.600 -0.383 0.000 0.975 113 K CA -0.735 55.375 56.287 -0.296 0.000 0.895 113 K CB 0.878 33.205 32.500 -0.289 0.000 1.060 113 K HN 0.399 nan 8.250 nan 0.000 0.448 114 Y N -0.294 119.907 120.300 -0.166 0.000 2.545 114 Y HA 0.244 4.785 4.550 -0.015 0.000 0.324 114 Y C 1.398 177.288 175.900 -0.017 0.000 1.220 114 Y CA -0.375 57.681 58.100 -0.073 0.000 1.290 114 Y CB 1.153 39.610 38.460 -0.006 0.000 1.355 114 Y HN 0.749 nan 8.280 nan 0.000 0.516 115 A N 0.704 123.655 122.820 0.219 0.000 1.930 115 A HA 0.328 4.639 4.320 -0.014 0.000 0.217 115 A C 0.844 178.561 177.584 0.221 0.000 1.175 115 A CA 1.773 53.902 52.037 0.153 0.000 0.627 115 A CB -0.578 18.485 19.000 0.105 0.000 0.815 115 A HN 0.746 nan 8.150 nan 0.000 0.443 116 A N -1.879 121.117 122.820 0.293 0.000 2.557 116 A HA 0.699 5.011 4.320 -0.014 0.000 0.292 116 A C -1.019 176.816 177.584 0.419 0.000 1.139 116 A CA -0.229 52.044 52.037 0.393 0.000 0.665 116 A CB 0.844 20.071 19.000 0.378 0.000 1.285 116 A HN 0.208 nan 8.150 nan 0.000 0.433 117 E N -0.188 120.277 120.200 0.441 0.000 2.307 117 E HA 0.464 4.805 4.350 -0.014 0.000 0.280 117 E C -2.117 174.597 176.600 0.189 0.000 0.900 117 E CA -0.563 56.009 56.400 0.286 0.000 0.790 117 E CB 1.685 31.519 29.700 0.222 0.000 1.261 117 E HN 0.703 nan 8.360 nan 0.000 0.405 118 L N 4.647 125.907 121.223 0.062 0.000 2.289 118 L HA 0.453 4.785 4.340 -0.014 0.000 0.285 118 L C -1.465 175.304 176.870 -0.167 0.000 1.049 118 L CA -0.024 54.667 54.840 -0.247 0.000 0.804 118 L CB 0.876 42.802 42.059 -0.221 0.000 1.195 118 L HN 0.619 nan 8.230 nan 0.000 0.428 119 H N 5.335 124.271 119.070 -0.224 0.000 2.727 119 H HA 0.452 4.998 4.556 -0.016 0.000 0.330 119 H C -1.035 174.166 175.328 -0.212 0.000 0.986 119 H CA -0.802 55.159 56.048 -0.144 0.000 1.251 119 H CB 1.389 31.096 29.762 -0.092 0.000 1.493 119 H HN 0.494 nan 8.280 nan 0.000 0.515 120 L N 4.566 125.827 121.223 0.062 0.000 2.259 120 L HA 0.233 4.565 4.340 -0.014 0.000 0.288 120 L C -0.438 176.423 176.870 -0.015 0.000 1.051 120 L CA -0.599 54.263 54.840 0.037 0.000 0.824 120 L CB 0.774 42.912 42.059 0.131 0.000 1.206 120 L HN 0.385 nan 8.230 nan 0.000 0.429 121 V N 2.944 122.808 119.914 -0.083 0.000 2.432 121 V HA 0.330 4.442 4.120 -0.014 0.000 0.275 121 V C -0.428 175.594 176.094 -0.120 0.000 1.043 121 V CA -0.611 61.697 62.300 0.013 0.000 0.925 121 V CB 0.733 32.665 31.823 0.181 0.000 0.985 121 V HN 0.620 nan 8.190 nan 0.000 0.466 122 H N 3.432 122.603 119.070 0.169 0.000 2.717 122 H HA 0.625 5.174 4.556 -0.012 0.000 0.366 122 H C -0.765 174.786 175.328 0.371 0.000 1.132 122 H CA -0.745 55.422 56.048 0.199 0.000 1.180 122 H CB 1.514 31.347 29.762 0.118 0.000 1.678 122 H HN 0.796 nan 8.280 nan 0.000 0.537 123 W N 1.423 122.945 121.300 0.370 0.000 2.736 123 W HA 0.429 5.080 4.660 -0.015 0.000 0.335 123 W C -0.695 175.816 176.519 -0.014 0.000 1.059 123 W CA -0.928 56.553 57.345 0.227 0.000 1.226 123 W CB 0.959 30.559 29.460 0.233 0.000 1.416 123 W HN 0.465 nan 8.180 nan 0.000 0.505 124 N N 3.392 122.002 118.700 -0.151 0.000 2.429 124 N HA -0.034 4.698 4.740 -0.014 0.000 0.271 124 N C 0.623 176.016 175.510 -0.195 0.000 1.272 124 N CA 0.687 53.340 53.050 -0.661 0.000 0.921 124 N CB 0.759 38.931 38.487 -0.525 0.000 1.128 124 N HN 0.550 nan 8.380 nan 0.000 0.481 128 Y N 1.808 122.157 120.300 0.081 0.000 2.490 128 Y HA 0.203 4.744 4.550 -0.014 0.000 0.281 128 Y C 1.900 177.861 175.900 0.102 0.000 1.174 128 Y CA 0.650 58.795 58.100 0.075 0.000 1.295 128 Y CB 0.868 39.351 38.460 0.039 0.000 1.062 128 Y HN 0.456 nan 8.280 nan 0.000 0.522 129 G N 0.926 109.920 108.800 0.324 0.000 2.480 129 G HA2 -0.393 3.559 3.960 -0.014 0.000 0.246 129 G HA3 -0.393 3.559 3.960 -0.014 0.000 0.246 129 G C -0.115 174.855 174.900 0.116 0.000 1.073 129 G CA 1.011 46.274 45.100 0.271 0.000 0.643 129 G HN 0.536 nan 8.290 nan 0.000 0.525 130 D N -2.039 118.245 120.400 -0.193 0.000 2.570 130 D HA 0.577 5.208 4.640 -0.014 0.000 0.244 130 D C 0.546 176.334 176.300 -0.853 0.000 1.178 130 D CA -0.489 53.134 54.000 -0.629 0.000 0.881 130 D CB 0.178 40.812 40.800 -0.277 0.000 1.453 130 D HN 0.205 nan 8.370 nan 0.000 0.447 131 F N 1.046 120.252 119.950 -1.240 0.000 2.186 131 F HA 0.125 4.646 4.527 -0.010 0.000 0.299 131 F C 2.071 177.642 175.800 -0.383 0.000 1.090 131 F CA 2.086 59.537 58.000 -0.916 0.000 1.307 131 F CB -0.261 38.266 39.000 -0.790 0.000 1.019 131 F HN 0.513 nan 8.300 nan 0.000 0.489 132 G N 0.131 108.833 108.800 -0.164 0.000 2.471 132 G HA2 -0.171 3.780 3.960 -0.014 0.000 0.219 132 G HA3 -0.171 3.780 3.960 -0.014 0.000 0.219 132 G C 1.666 176.438 174.900 -0.213 0.000 1.125 132 G CA 0.444 45.457 45.100 -0.144 0.000 0.775 132 G HN 0.166 nan 8.290 nan 0.000 0.548 133 K N 0.708 120.981 120.400 -0.213 0.000 2.166 133 K HA 0.282 4.593 4.320 -0.014 0.000 0.201 133 K C 2.796 179.228 176.600 -0.280 0.000 1.052 133 K CA 0.861 57.046 56.287 -0.170 0.000 0.969 133 K CB -0.636 31.830 32.500 -0.056 0.000 0.761 133 K HN 0.191 nan 8.250 nan 0.000 0.459 134 A N 1.606 124.262 122.820 -0.273 0.000 1.908 134 A HA -0.141 4.170 4.320 -0.014 0.000 0.218 134 A C 2.146 179.496 177.584 -0.390 0.000 1.181 134 A CA 2.041 53.907 52.037 -0.284 0.000 0.627 134 A CB -0.926 18.059 19.000 -0.024 0.000 0.818 134 A HN 0.143 nan 8.150 nan 0.000 0.445 135 V N -2.468 117.170 119.914 -0.460 0.000 3.330 135 V HA -0.141 3.970 4.120 -0.014 0.000 0.273 135 V C 1.271 177.206 176.094 -0.265 0.000 1.179 135 V CA 1.821 63.889 62.300 -0.387 0.000 1.174 135 V CB -0.940 30.622 31.823 -0.435 0.000 0.794 135 V HN 0.645 nan 8.190 nan 0.000 0.527 136 Q N -0.229 119.403 119.800 -0.281 0.000 2.219 136 Q HA 0.315 4.646 4.340 -0.014 0.000 0.209 136 Q C -0.151 175.699 176.000 -0.250 0.000 0.854 136 Q CA 0.010 55.684 55.803 -0.215 0.000 0.960 136 Q CB 0.715 29.340 28.738 -0.188 0.000 1.116 136 Q HN 0.663 nan 8.270 nan 0.000 0.500 137 Q N 0.901 120.494 119.800 -0.345 0.000 2.342 137 Q HA 0.259 4.591 4.340 -0.014 0.000 0.267 137 Q C -1.947 173.948 176.000 -0.175 0.000 1.038 137 Q CA -2.025 53.566 55.803 -0.354 0.000 0.832 137 Q CB 1.842 30.062 28.738 -0.862 0.000 1.323 137 Q HN -0.125 nan 8.270 nan 0.000 0.448 138 P HA -0.137 nan 4.420 nan 0.000 0.220 138 P C 0.249 177.564 177.300 0.025 0.000 1.148 138 P CA 1.359 64.450 63.100 -0.016 0.000 0.803 138 P CB 0.333 32.037 31.700 0.007 0.000 0.782 139 D N -1.760 118.683 120.400 0.070 0.000 2.501 139 D HA 0.133 4.765 4.640 -0.014 0.000 0.226 139 D C 1.667 178.130 176.300 0.273 0.000 1.198 139 D CA -0.332 53.773 54.000 0.175 0.000 0.830 139 D CB -0.986 39.943 40.800 0.216 0.000 1.014 139 D HN 0.026 nan 8.370 nan 0.000 0.496 140 G N 0.485 109.352 108.800 0.111 0.000 2.402 140 G HA2 0.040 3.992 3.960 -0.014 0.000 0.216 140 G HA3 0.040 3.992 3.960 -0.014 0.000 0.216 140 G C 0.680 175.725 174.900 0.241 0.000 1.162 140 G CA 0.429 45.585 45.100 0.093 0.000 0.777 140 G HN 0.298 nan 8.290 nan 0.000 0.539 141 L N -0.405 120.944 121.223 0.211 0.000 2.341 141 L HA 0.743 5.075 4.340 -0.014 0.000 0.267 141 L C -0.554 176.364 176.870 0.081 0.000 1.009 141 L CA -1.146 53.833 54.840 0.232 0.000 0.819 141 L CB 2.471 44.551 42.059 0.034 0.000 1.323 141 L HN 0.059 nan 8.230 nan 0.000 0.425 142 A N 1.930 124.749 122.820 -0.001 0.000 2.357 142 A HA 0.755 5.066 4.320 -0.014 0.000 0.295 142 A C -1.070 176.360 177.584 -0.257 0.000 1.121 142 A CA -0.450 51.366 52.037 -0.368 0.000 0.742 142 A CB 1.457 19.954 19.000 -0.838 0.000 1.181 142 A HN 0.350 nan 8.150 nan 0.000 0.454 143 V N 3.713 123.327 119.914 -0.501 0.000 2.448 143 V HA 0.360 4.471 4.120 -0.014 0.000 0.295 143 V C -0.115 175.826 176.094 -0.254 0.000 1.025 143 V CA -0.435 61.590 62.300 -0.457 0.000 0.859 143 V CB 1.609 32.809 31.823 -1.039 0.000 0.988 143 V HN 0.818 nan 8.190 nan 0.000 0.431 144 L N 4.450 125.658 121.223 -0.026 0.000 2.283 144 L HA 0.600 4.932 4.340 -0.014 0.000 0.287 144 L C 0.791 177.744 176.870 0.139 0.000 1.073 144 L CA 0.005 54.861 54.840 0.027 0.000 0.822 144 L CB 0.938 43.026 42.059 0.049 0.000 1.186 144 L HN 0.832 nan 8.230 nan 0.000 0.436 145 G N 6.141 115.048 108.800 0.178 0.000 2.370 145 G HA2 0.611 4.562 3.960 -0.014 0.000 0.317 145 G HA3 0.611 4.562 3.960 -0.014 0.000 0.317 145 G C -0.618 174.242 174.900 -0.065 0.000 1.162 145 G CA -0.406 44.822 45.100 0.213 0.000 0.922 145 G HN 0.477 nan 8.290 nan 0.000 0.454 146 I N 2.111 122.625 120.570 -0.094 0.000 2.436 146 I HA 0.333 4.494 4.170 -0.014 0.000 0.289 146 I C -0.760 175.271 176.117 -0.143 0.000 1.010 146 I CA -0.679 60.540 61.300 -0.134 0.000 1.098 146 I CB 1.929 39.917 38.000 -0.021 0.000 1.266 146 I HN 0.221 nan 8.210 nan 0.000 0.434 147 F N 5.871 125.796 119.950 -0.041 0.000 2.389 147 F HA 0.425 4.943 4.527 -0.015 0.000 0.337 147 F C 0.008 175.739 175.800 -0.115 0.000 1.112 147 F CA -0.431 57.456 58.000 -0.189 0.000 1.192 147 F CB 0.807 39.336 39.000 -0.786 0.000 1.185 147 F HN 0.171 nan 8.300 nan 0.000 0.552 148 L N 3.167 124.519 121.223 0.215 0.000 2.362 148 L HA 0.470 4.801 4.340 -0.014 0.000 0.275 148 L C -0.431 176.571 176.870 0.221 0.000 0.998 148 L CA -0.779 54.171 54.840 0.183 0.000 0.820 148 L CB 1.873 44.044 42.059 0.187 0.000 1.270 148 L HN 0.592 nan 8.230 nan 0.000 0.415 149 K N 1.736 122.248 120.400 0.186 0.000 2.281 149 K HA 0.817 5.129 4.320 -0.014 0.000 0.242 149 K C -1.188 175.466 176.600 0.090 0.000 0.971 149 K CA -0.945 55.464 56.287 0.202 0.000 0.834 149 K CB 2.028 34.667 32.500 0.233 0.000 1.181 149 K HN 0.155 nan 8.250 nan 0.000 0.435 150 V N 1.616 121.566 119.914 0.060 0.000 2.461 150 V HA 0.489 4.600 4.120 -0.014 0.000 0.275 150 V C 0.518 176.624 176.094 0.019 0.000 1.047 150 V CA 0.566 62.875 62.300 0.015 0.000 0.955 150 V CB 0.390 32.212 31.823 -0.002 0.000 0.988 150 V HN 1.088 nan 8.190 nan 0.000 0.471 151 G N 3.514 112.320 108.800 0.009 0.000 2.929 151 G HA2 0.297 4.248 3.960 -0.014 0.000 0.123 151 G HA3 0.297 4.248 3.960 -0.014 0.000 0.123 151 G C -0.415 174.487 174.900 0.003 0.000 1.212 151 G CA -0.207 44.900 45.100 0.012 0.000 1.238 151 G HN 0.547 nan 8.290 nan 0.000 0.617 152 S N 0.620 116.326 115.700 0.009 0.000 2.592 152 S HA 0.608 5.069 4.470 -0.014 0.000 0.271 152 S C 0.715 175.319 174.600 0.006 0.000 1.326 152 S CA 0.179 58.383 58.200 0.007 0.000 1.024 152 S CB 1.294 64.501 63.200 0.012 0.000 0.921 152 S HN 1.186 nan 8.310 nan 0.000 0.527 153 A N 1.664 124.486 122.820 0.004 0.000 2.466 153 A HA 0.335 4.646 4.320 -0.014 0.000 0.238 153 A C 0.231 177.828 177.584 0.022 0.000 1.074 153 A CA -0.050 51.989 52.037 0.004 0.000 0.774 153 A CB -0.036 18.967 19.000 0.005 0.000 1.015 153 A HN 0.640 nan 8.150 nan 0.000 0.498 154 K N 2.599 123.017 120.400 0.031 0.000 2.347 154 K HA 0.436 4.748 4.320 -0.014 0.000 0.262 154 K C -2.296 174.351 176.600 0.078 0.000 1.052 154 K CA -1.947 54.375 56.287 0.060 0.000 0.946 154 K CB 1.055 33.603 32.500 0.081 0.000 1.220 154 K HN 0.301 nan 8.250 nan 0.000 0.450 155 P HA -0.207 nan 4.420 nan 0.000 0.217 155 P C 0.975 178.344 177.300 0.114 0.000 1.162 155 P CA 1.626 64.771 63.100 0.074 0.000 0.901 155 P CB 0.204 31.937 31.700 0.054 0.000 0.793 156 G N -0.805 108.075 108.800 0.132 0.000 2.462 156 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.220 156 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.220 156 G C 1.355 176.466 174.900 0.352 0.000 1.121 156 G CA 0.449 45.660 45.100 0.185 0.000 0.758 156 G HN 0.233 nan 8.290 nan 0.000 0.559 157 L N -0.169 121.240 121.223 0.309 0.000 2.446 157 L HA 0.279 4.610 4.340 -0.014 0.000 0.219 157 L C 2.556 179.583 176.870 0.263 0.000 1.116 157 L CA 1.099 56.144 54.840 0.342 0.000 0.844 157 L CB -0.126 42.078 42.059 0.241 0.000 0.970 157 L HN 0.231 nan 8.230 nan 0.000 0.457 158 Q N 0.183 120.107 119.800 0.206 0.000 2.135 158 Q HA -0.242 4.090 4.340 -0.014 0.000 0.204 158 Q C 2.021 178.116 176.000 0.159 0.000 0.981 158 Q CA 1.978 57.866 55.803 0.142 0.000 0.856 158 Q CB -0.038 28.761 28.738 0.101 0.000 0.902 158 Q HN 0.484 nan 8.270 nan 0.000 0.425 159 K N -0.963 119.585 120.400 0.248 0.000 2.097 159 K HA -0.111 4.200 4.320 -0.014 0.000 0.206 159 K C 1.986 178.738 176.600 0.253 0.000 1.049 159 K CA 1.430 57.878 56.287 0.268 0.000 0.933 159 K CB -0.132 32.588 32.500 0.366 0.000 0.717 159 K HN 0.078 nan 8.250 nan 0.000 0.442 160 V N 1.189 121.202 119.914 0.165 0.000 2.358 160 V HA -0.215 3.897 4.120 -0.014 0.000 0.246 160 V C 2.324 178.293 176.094 -0.208 0.000 1.047 160 V CA 1.386 63.619 62.300 -0.113 0.000 1.035 160 V CB -0.307 31.491 31.823 -0.041 0.000 0.658 160 V HN 0.071 nan 8.190 nan 0.000 0.452 161 V N 0.256 120.137 119.914 -0.055 0.000 2.233 161 V HA -0.309 3.803 4.120 -0.014 0.000 0.247 161 V C 2.310 178.341 176.094 -0.104 0.000 1.050 161 V CA 2.401 64.662 62.300 -0.065 0.000 1.010 161 V CB -0.789 31.042 31.823 0.013 0.000 0.637 161 V HN 0.530 nan 8.190 nan 0.000 0.444 162 D N -0.507 119.869 120.400 -0.040 0.000 2.182 162 D HA -0.134 4.497 4.640 -0.014 0.000 0.201 162 D C 1.926 178.190 176.300 -0.062 0.000 0.986 162 D CA 1.194 55.176 54.000 -0.030 0.000 0.847 162 D CB -0.191 40.623 40.800 0.023 0.000 0.942 162 D HN 0.341 nan 8.370 nan 0.000 0.467 163 V N 0.515 120.371 119.914 -0.097 0.000 3.406 163 V HA -0.021 4.091 4.120 -0.014 0.000 0.263 163 V C 2.131 178.081 176.094 -0.240 0.000 1.172 163 V CA 0.320 62.542 62.300 -0.130 0.000 1.140 163 V CB -0.146 31.616 31.823 -0.103 0.000 0.784 163 V HN 0.176 nan 8.190 nan 0.000 0.467 164 L N -0.393 120.639 121.223 -0.319 0.000 2.189 164 L HA -0.199 4.132 4.340 -0.014 0.000 0.214 164 L C 2.297 179.032 176.870 -0.225 0.000 1.097 164 L CA 1.645 56.259 54.840 -0.377 0.000 0.764 164 L CB -0.762 41.031 42.059 -0.444 0.000 0.900 164 L HN 0.348 nan 8.230 nan 0.000 0.436 165 D N -0.425 119.880 120.400 -0.158 0.000 2.133 165 D HA -0.226 4.405 4.640 -0.014 0.000 0.192 165 D C 2.352 178.597 176.300 -0.091 0.000 1.001 165 D CA 1.792 55.731 54.000 -0.102 0.000 0.844 165 D CB -0.031 40.726 40.800 -0.072 0.000 0.944 165 D HN 0.132 nan 8.370 nan 0.000 0.447 166 S N -0.439 115.202 115.700 -0.099 0.000 2.447 166 S HA -0.078 4.384 4.470 -0.014 0.000 0.233 166 S C 1.459 176.004 174.600 -0.092 0.000 1.006 166 S CA 0.441 58.591 58.200 -0.084 0.000 0.957 166 S CB -0.088 63.064 63.200 -0.080 0.000 0.773 166 S HN 0.389 nan 8.310 nan 0.000 0.507 167 I N -1.388 119.106 120.570 -0.126 0.000 3.326 167 I HA 0.488 4.649 4.170 -0.014 0.000 0.336 167 I C 0.915 176.972 176.117 -0.099 0.000 1.543 167 I CA -0.498 60.733 61.300 -0.116 0.000 1.013 167 I CB 0.400 38.305 38.000 -0.157 0.000 1.468 167 I HN -0.076 nan 8.210 nan 0.000 0.515 168 K N 1.808 122.160 120.400 -0.081 0.000 2.063 168 K HA -0.080 4.231 4.320 -0.014 0.000 0.208 168 K C 0.896 177.478 176.600 -0.030 0.000 1.048 168 K CA 1.933 58.185 56.287 -0.059 0.000 0.928 168 K CB -0.013 32.460 32.500 -0.045 0.000 0.713 168 K HN 0.688 nan 8.250 nan 0.000 0.442 169 T N -1.494 113.046 114.554 -0.024 0.000 2.945 169 T HA 0.232 4.573 4.350 -0.014 0.000 0.286 169 T C -0.576 174.121 174.700 -0.006 0.000 1.025 169 T CA -1.124 60.974 62.100 -0.004 0.000 1.039 169 T CB 1.683 70.550 68.868 -0.000 0.000 1.068 169 T HN 0.170 nan 8.240 nan 0.000 0.497 170 K N 0.331 120.737 120.400 0.010 0.000 2.524 170 K HA 0.291 4.603 4.320 -0.014 0.000 0.279 170 K C 1.412 178.001 176.600 -0.018 0.000 0.993 170 K CA 1.245 57.532 56.287 -0.000 0.000 1.030 170 K CB -0.644 31.866 32.500 0.018 0.000 0.891 170 K HN 1.179 nan 8.250 nan 0.000 0.488 171 G N 2.832 111.613 108.800 -0.032 0.000 2.199 171 G HA2 -0.220 3.731 3.960 -0.014 0.000 0.254 171 G HA3 -0.220 3.731 3.960 -0.014 0.000 0.254 171 G C -0.288 174.590 174.900 -0.038 0.000 0.982 171 G CA 0.057 45.135 45.100 -0.036 0.000 0.632 171 G HN 0.571 nan 8.290 nan 0.000 0.529 172 K N 1.179 121.555 120.400 -0.039 0.000 2.218 172 K HA 0.580 4.892 4.320 -0.014 0.000 0.276 172 K C 0.370 176.935 176.600 -0.058 0.000 1.022 172 K CA 0.546 56.806 56.287 -0.045 0.000 0.946 172 K CB 1.605 34.077 32.500 -0.048 0.000 1.000 172 K HN 0.769 nan 8.250 nan 0.000 0.468 173 S N -0.249 115.416 115.700 -0.058 0.000 2.564 173 S HA 0.826 5.287 4.470 -0.014 0.000 0.274 173 S C -1.251 173.314 174.600 -0.057 0.000 1.124 173 S CA -0.948 57.213 58.200 -0.066 0.000 0.869 173 S CB 2.179 65.345 63.200 -0.057 0.000 1.105 173 S HN 0.644 nan 8.310 nan 0.000 0.472 174 A N 1.356 124.140 122.820 -0.059 0.000 2.515 174 A HA 0.729 5.041 4.320 -0.014 0.000 0.298 174 A C -1.348 176.242 177.584 0.010 0.000 1.059 174 A CA -0.800 51.220 52.037 -0.029 0.000 0.698 174 A CB 0.995 19.973 19.000 -0.036 0.000 1.289 174 A HN 0.778 nan 8.150 nan 0.000 0.404 175 D N 0.168 120.585 120.400 0.029 0.000 2.443 175 D HA 0.400 5.031 4.640 -0.014 0.000 0.239 175 D C -1.022 175.362 176.300 0.140 0.000 1.136 175 D CA 1.364 55.390 54.000 0.043 0.000 0.879 175 D CB 0.330 41.137 40.800 0.012 0.000 1.195 175 D HN 0.331 nan 8.370 nan 0.000 0.443 176 F N 1.726 121.618 119.950 -0.096 0.000 3.065 176 F HA 0.141 4.666 4.527 -0.003 0.000 0.383 176 F C -0.378 175.368 175.800 -0.089 0.000 1.259 176 F CA -0.474 57.465 58.000 -0.102 0.000 1.217 176 F CB 0.462 39.366 39.000 -0.159 0.000 2.042 176 F HN 0.202 nan 8.300 nan 0.000 0.641 177 T N -0.901 113.504 114.554 -0.248 0.000 2.944 177 T HA 0.392 4.734 4.350 -0.014 0.000 0.284 177 T C 0.306 174.871 174.700 -0.226 0.000 1.010 177 T CA -0.357 61.629 62.100 -0.190 0.000 1.025 177 T CB 1.407 70.216 68.868 -0.098 0.000 1.079 177 T HN 0.479 nan 8.240 nan 0.000 0.516 178 N N -1.089 117.540 118.700 -0.119 0.000 2.735 178 N HA -0.180 4.551 4.740 -0.014 0.000 0.248 178 N C -1.109 174.364 175.510 -0.062 0.000 1.083 178 N CA 0.476 53.483 53.050 -0.072 0.000 0.703 178 N CB -1.773 36.673 38.487 -0.068 0.000 1.005 178 N HN 0.633 nan 8.380 nan 0.000 0.550 179 F N 1.482 121.321 119.950 -0.186 0.000 2.411 179 F HA 0.338 4.861 4.527 -0.006 0.000 0.355 179 F C 0.255 176.145 175.800 0.150 0.000 1.117 179 F CA -1.228 56.729 58.000 -0.071 0.000 1.139 179 F CB 0.716 39.709 39.000 -0.013 0.000 1.120 179 F HN -0.012 nan 8.300 nan 0.000 0.493 180 D N 8.806 128.797 120.400 -0.681 0.000 2.359 180 D HA 0.285 4.916 4.640 -0.014 0.000 0.230 180 D C -1.794 174.180 176.300 -0.543 0.000 1.118 180 D CA -2.507 51.262 54.000 -0.386 0.000 0.844 180 D CB 1.779 42.432 40.800 -0.245 0.000 1.059 180 D HN 0.273 nan 8.370 nan 0.000 0.493 181 P HA -0.062 nan 4.420 nan 0.000 0.223 181 P C 1.056 178.392 177.300 0.060 0.000 1.151 181 P CA 0.505 63.638 63.100 0.056 0.000 0.787 181 P CB 0.356 32.086 31.700 0.050 0.000 0.788 182 R N -0.177 120.365 120.500 0.070 0.000 2.200 182 R HA -0.050 4.282 4.340 -0.014 0.000 0.234 182 R C 2.378 178.687 176.300 0.014 0.000 1.127 182 R CA 1.354 57.494 56.100 0.066 0.000 0.989 182 R CB -1.144 29.180 30.300 0.041 0.000 0.869 182 R HN 0.248 nan 8.270 nan 0.000 0.459 183 G N 0.191 108.972 108.800 -0.032 0.000 2.848 183 G HA2 -0.061 3.891 3.960 -0.014 0.000 0.208 183 G HA3 -0.061 3.891 3.960 -0.014 0.000 0.208 183 G C 1.095 176.036 174.900 0.069 0.000 1.152 183 G CA 0.066 45.167 45.100 0.002 0.000 0.789 183 G HN 0.182 nan 8.290 nan 0.000 0.531 184 L N -0.150 121.117 121.223 0.074 0.000 2.693 184 L HA 0.398 4.729 4.340 -0.014 0.000 0.235 184 L C 0.435 177.339 176.870 0.056 0.000 1.127 184 L CA -0.203 54.693 54.840 0.093 0.000 0.914 184 L CB 0.173 42.266 42.059 0.056 0.000 1.193 184 L HN 0.036 nan 8.230 nan 0.000 0.502 185 L N 1.759 123.005 121.223 0.039 0.000 2.350 185 L HA 0.335 4.666 4.340 -0.014 0.000 0.275 185 L C -1.928 174.948 176.870 0.011 0.000 1.099 185 L CA -1.861 52.988 54.840 0.016 0.000 0.808 185 L CB 0.479 42.536 42.059 -0.003 0.000 1.149 185 L HN -0.161 nan 8.230 nan 0.000 0.442 186 P HA 0.039 nan 4.420 nan 0.000 0.274 186 P C 0.265 177.553 177.300 -0.019 0.000 1.256 186 P CA -0.470 62.628 63.100 -0.003 0.000 0.795 186 P CB 0.750 32.445 31.700 -0.008 0.000 1.038 187 E N 0.313 120.499 120.200 -0.022 0.000 2.051 187 E HA -0.111 4.230 4.350 -0.014 0.000 0.192 187 E C 0.353 176.926 176.600 -0.045 0.000 0.991 187 E CA 0.798 57.181 56.400 -0.030 0.000 0.799 187 E CB -0.059 29.625 29.700 -0.026 0.000 0.748 187 E HN 0.357 nan 8.360 nan 0.000 0.449 188 S N -0.277 115.387 115.700 -0.060 0.000 2.525 188 S HA 0.257 4.718 4.470 -0.014 0.000 0.278 188 S C 0.476 175.026 174.600 -0.083 0.000 1.234 188 S CA -0.678 57.471 58.200 -0.083 0.000 1.058 188 S CB 1.016 64.140 63.200 -0.128 0.000 0.983 188 S HN 0.338 nan 8.310 nan 0.000 0.495 189 L N 2.907 124.087 121.223 -0.071 0.000 2.818 189 L HA 0.281 4.612 4.340 -0.014 0.000 0.243 189 L C -0.223 176.654 176.870 0.012 0.000 1.185 189 L CA -0.194 54.627 54.840 -0.033 0.000 0.988 189 L CB -0.140 41.903 42.059 -0.027 0.000 1.292 189 L HN 0.548 nan 8.230 nan 0.000 0.519 190 D N 1.125 121.450 120.400 -0.124 0.000 2.443 190 D HA 0.233 4.865 4.640 -0.014 0.000 0.239 190 D C -0.315 175.891 176.300 -0.157 0.000 1.136 190 D CA 0.702 54.562 54.000 -0.233 0.000 0.879 190 D CB 0.633 41.057 40.800 -0.628 0.000 1.195 190 D HN 0.129 nan 8.370 nan 0.000 0.443 191 Y N -1.560 118.696 120.300 -0.074 0.000 2.689 191 Y HA 0.666 5.208 4.550 -0.014 0.000 0.333 191 Y C -1.579 174.328 175.900 0.011 0.000 1.190 191 Y CA -1.439 56.620 58.100 -0.068 0.000 1.063 191 Y CB 1.123 39.578 38.460 -0.008 0.000 1.294 191 Y HN 0.247 nan 8.280 nan 0.000 0.466 192 W N 0.697 122.264 121.300 0.444 0.000 2.761 192 W HA 0.625 5.276 4.660 -0.015 0.000 0.340 192 W C -0.879 175.892 176.519 0.419 0.000 1.072 192 W CA -0.754 56.777 57.345 0.309 0.000 1.215 192 W CB 2.371 31.979 29.460 0.246 0.000 1.420 192 W HN 0.727 nan 8.180 nan 0.000 0.519 193 T N 2.328 117.235 114.554 0.588 0.000 2.903 193 T HA 0.702 5.043 4.350 -0.014 0.000 0.299 193 T C -1.764 173.189 174.700 0.422 0.000 1.093 193 T CA -0.220 62.139 62.100 0.431 0.000 1.002 193 T CB 1.651 70.731 68.868 0.353 0.000 1.127 193 T HN 0.338 nan 8.240 nan 0.000 0.488 194 Y N 1.314 121.743 120.300 0.215 0.000 2.604 194 Y HA 0.706 5.247 4.550 -0.015 0.000 0.331 194 Y C -3.375 172.650 175.900 0.207 0.000 1.158 194 Y CA -2.453 55.753 58.100 0.177 0.000 1.056 194 Y CB 0.586 39.135 38.460 0.148 0.000 1.330 194 Y HN 0.423 nan 8.280 nan 0.000 0.457 195 P HA 0.528 nan 4.420 nan 0.000 0.282 195 P C -0.305 177.059 177.300 0.105 0.000 1.262 195 P CA 0.355 63.482 63.100 0.045 0.000 0.773 195 P CB 1.631 33.391 31.700 0.101 0.000 0.879 196 G N 1.282 110.139 108.800 0.096 0.000 3.107 196 G HA2 0.687 4.638 3.960 -0.014 0.000 0.233 196 G HA3 0.687 4.638 3.960 -0.014 0.000 0.233 196 G C -0.940 174.127 174.900 0.279 0.000 1.168 196 G CA -0.368 44.908 45.100 0.294 0.000 0.801 196 G HN 0.583 nan 8.290 nan 0.000 0.605 197 S N -1.677 114.272 115.700 0.415 0.000 2.794 197 S HA 0.713 5.174 4.470 -0.014 0.000 0.299 197 S C -0.672 174.158 174.600 0.383 0.000 1.179 197 S CA -0.782 57.587 58.200 0.280 0.000 0.838 197 S CB 0.835 64.143 63.200 0.180 0.000 1.206 197 S HN 0.587 nan 8.310 nan 0.000 0.523 198 L N 1.479 122.814 121.223 0.187 0.000 2.439 198 L HA 0.316 4.647 4.340 -0.014 0.000 0.269 198 L C 1.748 178.730 176.870 0.187 0.000 1.179 198 L CA 0.014 54.963 54.840 0.181 0.000 0.828 198 L CB 0.961 43.042 42.059 0.037 0.000 1.106 198 L HN 1.105 nan 8.230 nan 0.000 0.467 199 T N -3.568 111.132 114.554 0.243 0.000 3.107 199 T HA 0.049 4.391 4.350 -0.014 0.000 0.249 199 T C 0.569 175.345 174.700 0.126 0.000 1.096 199 T CA 0.191 62.416 62.100 0.209 0.000 1.012 199 T CB -0.283 68.720 68.868 0.225 0.000 0.977 199 T HN 0.724 nan 8.240 nan 0.000 0.527 200 T N -1.024 113.442 114.554 -0.147 0.000 2.907 200 T HA 0.630 4.971 4.350 -0.014 0.000 0.292 200 T C -3.397 170.683 174.700 -1.035 0.000 1.043 200 T CA -2.474 59.165 62.100 -0.769 0.000 1.003 200 T CB 1.825 70.335 68.868 -0.595 0.000 1.084 200 T HN -0.236 nan 8.240 nan 0.000 0.483 201 P HA 0.124 nan 4.420 nan 0.000 0.265 201 P C -1.669 174.978 177.300 -1.089 0.000 1.187 201 P CA -0.986 60.980 63.100 -1.889 0.000 0.766 201 P CB 0.110 30.017 31.700 -2.988 0.000 0.820 202 P HA 0.055 nan 4.420 nan 0.000 0.249 202 P C 0.171 177.226 177.300 -0.408 0.000 1.241 202 P CA 0.303 63.020 63.100 -0.639 0.000 0.781 202 P CB -0.114 31.510 31.700 -0.126 0.000 1.088 203 L N -2.853 118.143 121.223 -0.378 0.000 3.843 203 L HA -0.209 4.122 4.340 -0.014 0.000 0.411 203 L C 0.251 177.091 176.870 -0.050 0.000 1.205 203 L CA 0.042 54.782 54.840 -0.167 0.000 0.945 203 L CB -2.411 39.564 42.059 -0.140 0.000 1.929 203 L HN 0.062 nan 8.230 nan 0.000 0.934 204 L N 0.651 121.840 121.223 -0.056 0.000 2.540 204 L HA -0.010 4.321 4.340 -0.014 0.000 0.276 204 L C 1.307 178.178 176.870 0.002 0.000 1.212 204 L CA 0.452 55.275 54.840 -0.029 0.000 0.893 204 L CB 0.083 42.106 42.059 -0.061 0.000 1.138 204 L HN 0.161 nan 8.230 nan 0.000 0.491 205 E N 2.605 122.813 120.200 0.013 0.000 2.148 205 E HA 0.075 4.417 4.350 -0.014 0.000 0.308 205 E C -0.098 176.508 176.600 0.009 0.000 1.278 205 E CA -0.247 56.175 56.400 0.036 0.000 1.368 205 E CB 0.013 29.742 29.700 0.047 0.000 1.229 205 E HN 0.652 nan 8.360 nan 0.000 0.494 206 C N 0.691 119.983 119.300 -0.013 0.000 3.255 206 C HA 0.230 4.681 4.460 -0.014 0.000 0.282 206 C C 0.557 175.520 174.990 -0.046 0.000 1.441 206 C CA -0.600 58.391 59.018 -0.045 0.000 1.785 206 C CB -0.532 27.148 27.740 -0.100 0.000 2.583 206 C HN 0.217 nan 8.230 nan 0.000 0.615 207 V N 1.196 121.074 119.914 -0.059 0.000 2.483 207 V HA 0.449 4.560 4.120 -0.014 0.000 0.295 207 V C 0.087 176.068 176.094 -0.190 0.000 1.035 207 V CA 0.179 62.367 62.300 -0.187 0.000 0.896 207 V CB 1.681 33.264 31.823 -0.400 0.000 0.986 207 V HN 0.304 nan 8.190 nan 0.000 0.447 208 T N 3.996 118.382 114.554 -0.279 0.000 2.853 208 T HA 0.325 4.666 4.350 -0.014 0.000 0.317 208 T C -0.632 173.837 174.700 -0.386 0.000 1.059 208 T CA -0.081 61.868 62.100 -0.251 0.000 0.954 208 T CB -0.004 68.728 68.868 -0.226 0.000 0.994 208 T HN 0.574 nan 8.240 nan 0.000 0.479 209 W N 3.431 124.520 121.300 -0.352 0.000 2.315 209 W HA 0.601 5.250 4.660 -0.018 0.000 0.316 209 W C 0.041 176.433 176.519 -0.211 0.000 1.211 209 W CA -0.804 56.342 57.345 -0.333 0.000 1.201 209 W CB 0.608 29.732 29.460 -0.560 0.000 1.184 209 W HN 0.443 nan 8.180 nan 0.000 0.544 210 I N 4.522 125.144 120.570 0.088 0.000 2.517 210 I HA 0.188 4.349 4.170 -0.014 0.000 0.280 210 I C -0.962 175.225 176.117 0.115 0.000 1.061 210 I CA -0.831 60.478 61.300 0.015 0.000 1.091 210 I CB 0.911 38.740 38.000 -0.286 0.000 1.205 210 I HN -0.082 nan 8.210 nan 0.000 0.459 211 V N 6.597 126.646 119.914 0.226 0.000 2.347 211 V HA 0.414 4.526 4.120 -0.014 0.000 0.280 211 V C 0.329 176.576 176.094 0.255 0.000 1.021 211 V CA -0.623 61.775 62.300 0.164 0.000 0.847 211 V CB 1.512 33.411 31.823 0.125 0.000 0.990 211 V HN 0.480 nan 8.190 nan 0.000 0.444 212 L N 3.894 125.171 121.223 0.090 0.000 2.397 212 L HA 0.338 4.669 4.340 -0.014 0.000 0.271 212 L C 1.634 178.562 176.870 0.096 0.000 1.148 212 L CA -0.168 54.704 54.840 0.053 0.000 0.825 212 L CB 0.459 42.516 42.059 -0.004 0.000 1.117 212 L HN 0.671 nan 8.230 nan 0.000 0.456 213 K N 1.712 122.021 120.400 -0.152 0.000 2.025 213 K HA -0.086 4.225 4.320 -0.014 0.000 0.207 213 K C 0.721 177.321 176.600 -0.001 0.000 1.049 213 K CA 0.990 57.114 56.287 -0.272 0.000 0.933 213 K CB 0.221 32.250 32.500 -0.786 0.000 0.714 213 K HN 0.631 nan 8.250 nan 0.000 0.438 214 E N 2.062 122.225 120.200 -0.062 0.000 2.194 214 E HA 0.136 4.477 4.350 -0.014 0.000 0.284 214 E C -2.414 174.210 176.600 0.041 0.000 1.035 214 E CA -2.619 53.775 56.400 -0.010 0.000 0.836 214 E CB 1.034 30.698 29.700 -0.059 0.000 1.070 214 E HN 0.098 nan 8.360 nan 0.000 0.401 215 P HA 0.170 nan 4.420 nan 0.000 0.276 215 P C -0.378 176.952 177.300 0.050 0.000 1.252 215 P CA -0.245 62.878 63.100 0.039 0.000 0.802 215 P CB 0.551 32.222 31.700 -0.049 0.000 1.035 216 I N -2.032 118.576 120.570 0.063 0.000 2.460 216 I HA 0.655 4.816 4.170 -0.014 0.000 0.298 216 I C -0.083 176.081 176.117 0.078 0.000 0.989 216 I CA -0.829 60.513 61.300 0.069 0.000 1.173 216 I CB 2.006 40.055 38.000 0.081 0.000 1.338 216 I HN 0.265 nan 8.210 nan 0.000 0.456 217 S N 5.554 121.292 115.700 0.064 0.000 2.549 217 S HA 0.857 5.318 4.470 -0.014 0.000 0.297 217 S C -0.333 174.288 174.600 0.035 0.000 1.115 217 S CA -0.416 57.816 58.200 0.055 0.000 1.059 217 S CB 1.725 64.954 63.200 0.048 0.000 1.046 217 S HN 1.147 nan 8.310 nan 0.000 0.506 218 V N 0.149 120.069 119.914 0.009 0.000 3.007 218 V HA 0.876 4.987 4.120 -0.014 0.000 0.311 218 V C 0.077 176.143 176.094 -0.048 0.000 1.120 218 V CA -0.660 61.621 62.300 -0.031 0.000 0.980 218 V CB 1.204 32.975 31.823 -0.086 0.000 1.033 218 V HN 1.206 nan 8.190 nan 0.000 0.429 219 S N 1.203 116.869 115.700 -0.057 0.000 2.614 219 S HA 0.274 4.735 4.470 -0.014 0.000 0.265 219 S C 1.423 175.971 174.600 -0.087 0.000 1.303 219 S CA 0.451 58.619 58.200 -0.053 0.000 1.000 219 S CB 1.239 64.415 63.200 -0.041 0.000 0.935 219 S HN 1.567 nan 8.310 nan 0.000 0.551 220 S N 1.059 116.721 115.700 -0.063 0.000 2.370 220 S HA -0.175 4.287 4.470 -0.014 0.000 0.226 220 S C 1.872 176.421 174.600 -0.086 0.000 1.033 220 S CA 1.618 59.778 58.200 -0.067 0.000 1.011 220 S CB -0.854 62.323 63.200 -0.038 0.000 0.852 220 S HN 0.830 nan 8.310 nan 0.000 0.457 221 E N 0.820 120.977 120.200 -0.073 0.000 2.150 221 E HA -0.186 4.156 4.350 -0.014 0.000 0.193 221 E C 2.107 178.644 176.600 -0.106 0.000 0.985 221 E CA 0.921 57.278 56.400 -0.071 0.000 0.814 221 E CB -0.634 29.039 29.700 -0.046 0.000 0.752 221 E HN 0.671 nan 8.360 nan 0.000 0.466 222 Q N 0.691 120.406 119.800 -0.141 0.000 2.016 222 Q HA -0.057 4.274 4.340 -0.014 0.000 0.200 222 Q C 2.478 178.232 176.000 -0.409 0.000 0.978 222 Q CA 1.407 57.086 55.803 -0.205 0.000 0.833 222 Q CB 0.043 28.668 28.738 -0.189 0.000 0.895 222 Q HN 0.123 nan 8.270 nan 0.000 0.427 223 V N 1.166 120.793 119.914 -0.478 0.000 2.490 223 V HA -0.243 3.869 4.120 -0.014 0.000 0.250 223 V C 2.181 178.047 176.094 -0.381 0.000 1.061 223 V CA 1.256 63.155 62.300 -0.668 0.000 1.064 223 V CB -0.416 31.139 31.823 -0.447 0.000 0.670 223 V HN 0.357 nan 8.190 nan 0.000 0.461 224 L N -0.410 120.693 121.223 -0.200 0.000 2.043 224 L HA -0.255 4.076 4.340 -0.014 0.000 0.212 224 L C 2.638 179.463 176.870 -0.074 0.000 1.075 224 L CA 1.835 56.616 54.840 -0.098 0.000 0.752 224 L CB -0.501 41.520 42.059 -0.063 0.000 0.891 224 L HN 0.309 nan 8.230 nan 0.000 0.432 225 K N -0.863 119.486 120.400 -0.085 0.000 2.097 225 K HA -0.170 4.141 4.320 -0.014 0.000 0.206 225 K C 2.047 178.636 176.600 -0.018 0.000 1.049 225 K CA 1.228 57.487 56.287 -0.046 0.000 0.933 225 K CB -0.227 32.245 32.500 -0.045 0.000 0.717 225 K HN 0.120 nan 8.250 nan 0.000 0.442 226 F N 1.500 121.208 119.950 -0.402 0.000 2.171 226 F HA -0.103 4.422 4.527 -0.002 0.000 0.300 226 F C 2.043 177.622 175.800 -0.369 0.000 1.090 226 F CA 1.093 58.692 58.000 -0.668 0.000 1.293 226 F CB -0.637 37.536 39.000 -1.379 0.000 1.013 226 F HN -0.048 nan 8.300 nan 0.000 0.486 227 R N -0.020 120.496 120.500 0.028 0.000 2.328 227 R HA -0.087 4.244 4.340 -0.014 0.000 0.207 227 R C 1.695 178.073 176.300 0.130 0.000 1.056 227 R CA 0.581 56.808 56.100 0.212 0.000 1.016 227 R CB -0.226 30.176 30.300 0.171 0.000 0.872 227 R HN 0.232 nan 8.270 nan 0.000 0.471 228 K N -0.237 120.198 120.400 0.058 0.000 2.400 228 K HA 0.055 4.366 4.320 -0.014 0.000 0.194 228 K C 0.125 176.732 176.600 0.012 0.000 1.033 228 K CA -0.044 56.256 56.287 0.022 0.000 1.021 228 K CB 0.299 32.793 32.500 -0.010 0.000 0.808 228 K HN -0.080 nan 8.250 nan 0.000 0.505 229 L N 1.234 122.474 121.223 0.029 0.000 2.476 229 L HA 0.063 4.395 4.340 -0.014 0.000 0.264 229 L C -0.140 176.721 176.870 -0.015 0.000 1.224 229 L CA 0.651 55.502 54.840 0.018 0.000 0.821 229 L CB 0.376 42.489 42.059 0.090 0.000 1.101 229 L HN 0.114 nan 8.230 nan 0.000 0.488 230 N N 0.582 119.266 118.700 -0.027 0.000 2.238 230 N HA 0.292 5.023 4.740 -0.014 0.000 0.302 230 N C 0.129 175.641 175.510 0.004 0.000 1.072 230 N CA -0.548 52.487 53.050 -0.026 0.000 0.792 230 N CB 1.512 40.013 38.487 0.024 0.000 1.425 230 N HN 0.391 nan 8.380 nan 0.000 0.478 231 F N 0.227 120.215 119.950 0.063 0.000 2.270 231 F HA -0.018 4.478 4.527 -0.052 0.000 0.295 231 F C 1.639 177.446 175.800 0.013 0.000 1.087 231 F CA 0.058 58.083 58.000 0.041 0.000 1.365 231 F CB 0.109 39.137 39.000 0.046 0.000 1.056 231 F HN 0.507 nan 8.300 nan 0.000 0.506 232 N N 1.213 120.039 118.700 0.210 0.000 2.424 232 N HA 0.135 4.866 4.740 -0.014 0.000 0.257 232 N C 0.217 175.765 175.510 0.064 0.000 1.250 232 N CA 0.141 53.258 53.050 0.111 0.000 0.946 232 N CB 0.778 39.320 38.487 0.093 0.000 1.175 232 N HN 0.053 nan 8.380 nan 0.000 0.477 233 G N -0.460 108.363 108.800 0.038 0.000 2.507 233 G HA2 0.114 4.065 3.960 -0.014 0.000 0.271 233 G HA3 0.114 4.065 3.960 -0.014 0.000 0.271 233 G C -0.321 174.588 174.900 0.015 0.000 1.189 233 G CA -0.540 44.571 45.100 0.018 0.000 0.859 233 G HN 0.766 nan 8.290 nan 0.000 0.542 234 E N -0.335 119.869 120.200 0.006 0.000 2.502 234 E HA 0.302 4.643 4.350 -0.014 0.000 0.261 234 E C 1.376 177.979 176.600 0.005 0.000 0.974 234 E CA 1.128 57.530 56.400 0.003 0.000 0.936 234 E CB 0.027 29.725 29.700 -0.003 0.000 0.926 234 E HN 1.089 nan 8.360 nan 0.000 0.459 235 G N 3.282 112.086 108.800 0.007 0.000 2.148 235 G HA2 -0.284 3.667 3.960 -0.014 0.000 0.254 235 G HA3 -0.284 3.667 3.960 -0.014 0.000 0.254 235 G C -0.141 174.766 174.900 0.011 0.000 0.981 235 G CA 0.462 45.566 45.100 0.007 0.000 0.670 235 G HN 0.576 nan 8.290 nan 0.000 0.528 236 E N 0.341 120.551 120.200 0.017 0.000 2.249 236 E HA 0.497 4.838 4.350 -0.014 0.000 0.263 236 E C -2.478 174.139 176.600 0.028 0.000 0.950 236 E CA -2.252 54.161 56.400 0.021 0.000 0.827 236 E CB 1.435 31.149 29.700 0.024 0.000 1.220 236 E HN 0.082 nan 8.360 nan 0.000 0.411 237 P HA -0.041 nan 4.420 nan 0.000 0.264 237 P C -0.705 176.625 177.300 0.050 0.000 1.193 237 P CA 0.308 63.429 63.100 0.035 0.000 0.763 237 P CB 0.366 32.086 31.700 0.033 0.000 0.810 238 E N 2.165 122.394 120.200 0.049 0.000 2.366 238 E HA 0.023 4.365 4.350 -0.014 0.000 0.266 238 E C -0.357 176.293 176.600 0.083 0.000 1.015 238 E CA 0.054 56.490 56.400 0.060 0.000 0.906 238 E CB 0.310 30.037 29.700 0.046 0.000 0.979 238 E HN 0.359 nan 8.360 nan 0.000 0.443 239 E N 5.513 125.782 120.200 0.115 0.000 2.279 239 E HA 0.173 4.515 4.350 -0.014 0.000 0.252 239 E C -0.831 175.865 176.600 0.160 0.000 0.894 239 E CA -0.551 55.957 56.400 0.179 0.000 0.785 239 E CB 0.801 30.652 29.700 0.252 0.000 1.237 239 E HN 0.562 nan 8.360 nan 0.000 0.418 240 L N 3.883 125.167 121.223 0.101 0.000 2.490 240 L HA 0.157 4.488 4.340 -0.014 0.000 0.274 240 L C 0.919 177.640 176.870 -0.248 0.000 1.201 240 L CA 0.447 55.285 54.840 -0.003 0.000 0.869 240 L CB 0.343 42.434 42.059 0.052 0.000 1.123 240 L HN 0.515 nan 8.230 nan 0.000 0.484 241 M N 6.126 125.421 119.600 -0.508 0.000 2.383 241 M HA 0.359 4.831 4.480 -0.014 0.000 0.337 241 M C -0.824 175.246 176.300 -0.382 0.000 1.422 241 M CA -0.345 54.218 55.300 -1.228 0.000 1.333 241 M CB -0.023 32.129 32.600 -0.746 0.000 1.488 241 M HN 0.480 nan 8.290 nan 0.000 0.454 242 V N 1.386 121.108 119.914 -0.320 0.000 3.049 242 V HA 0.550 4.661 4.120 -0.014 0.000 0.309 242 V C -0.469 175.606 176.094 -0.033 0.000 1.148 242 V CA -0.884 61.391 62.300 -0.041 0.000 0.990 242 V CB 1.962 33.885 31.823 0.167 0.000 1.039 242 V HN 0.777 nan 8.190 nan 0.000 0.430 243 D N 2.262 122.663 120.400 0.001 0.000 2.708 243 D HA -0.157 4.474 4.640 -0.014 0.000 0.236 243 D C 0.263 176.342 176.300 -0.369 0.000 1.146 243 D CA 1.439 55.443 54.000 0.006 0.000 0.662 243 D CB -0.962 39.824 40.800 -0.024 0.000 1.059 243 D HN 1.084 nan 8.370 nan 0.000 0.428 244 N N 0.482 118.895 118.700 -0.478 0.000 3.052 244 N HA 0.076 4.807 4.740 -0.014 0.000 0.302 244 N C -0.089 175.102 175.510 -0.533 0.000 1.332 244 N CA -0.572 51.770 53.050 -1.180 0.000 1.129 244 N CB -0.502 37.557 38.487 -0.713 0.000 1.436 244 N HN 0.477 nan 8.380 nan 0.000 0.536 245 W N -0.381 120.790 121.300 -0.216 0.000 2.844 245 W HA 0.534 5.185 4.660 -0.015 0.000 0.340 245 W C -0.787 175.893 176.519 0.269 0.000 1.093 245 W CA -1.079 56.344 57.345 0.131 0.000 1.212 245 W CB 0.904 30.424 29.460 0.100 0.000 1.422 245 W HN -0.095 nan 8.180 nan 0.000 0.515 246 R N 3.882 124.681 120.500 0.498 0.000 2.294 246 R HA 0.421 4.753 4.340 -0.014 0.000 0.319 246 R C -2.238 174.254 176.300 0.321 0.000 0.984 246 R CA -1.552 54.708 56.100 0.265 0.000 0.861 246 R CB 1.445 31.890 30.300 0.241 0.000 1.104 246 R HN 0.132 nan 8.270 nan 0.000 0.451 247 P HA 0.053 nan 4.420 nan 0.000 0.272 247 P C -0.906 176.444 177.300 0.084 0.000 1.240 247 P CA -0.313 62.951 63.100 0.274 0.000 0.791 247 P CB 0.563 32.377 31.700 0.190 0.000 0.978 248 A N 2.148 124.992 122.820 0.040 0.000 2.565 248 A HA 0.060 4.371 4.320 -0.014 0.000 0.237 248 A C 0.413 177.971 177.584 -0.043 0.000 1.053 248 A CA 0.379 52.391 52.037 -0.042 0.000 0.755 248 A CB -0.536 18.432 19.000 -0.053 0.000 0.980 248 A HN 0.424 nan 8.150 nan 0.000 0.506 249 Q N 1.135 120.897 119.800 -0.063 0.000 2.248 249 Q HA 0.469 4.800 4.340 -0.014 0.000 0.263 249 Q C -2.553 173.415 176.000 -0.053 0.000 1.007 249 Q CA -2.149 53.628 55.803 -0.044 0.000 0.877 249 Q CB 0.334 29.061 28.738 -0.019 0.000 1.315 249 Q HN 0.471 nan 8.270 nan 0.000 0.454 250 P HA -0.006 nan 4.420 nan 0.000 0.267 250 P C 0.512 177.791 177.300 -0.035 0.000 1.205 250 P CA -0.075 63.002 63.100 -0.038 0.000 0.765 250 P CB 0.486 32.171 31.700 -0.026 0.000 0.828 251 L N 4.154 125.346 121.223 -0.053 0.000 2.141 251 L HA -0.124 4.208 4.340 -0.014 0.000 0.209 251 L C 1.111 177.974 176.870 -0.010 0.000 1.094 251 L CA 1.620 56.428 54.840 -0.054 0.000 0.763 251 L CB -0.757 41.252 42.059 -0.084 0.000 0.908 251 L HN 0.403 nan 8.230 nan 0.000 0.437 252 K N -1.062 119.332 120.400 -0.009 0.000 1.867 252 K HA -0.406 3.905 4.320 -0.014 0.000 0.140 252 K C 0.882 177.489 176.600 0.013 0.000 1.408 252 K CA 1.817 58.108 56.287 0.005 0.000 0.461 252 K CB -1.342 31.168 32.500 0.017 0.000 0.594 252 K HN 0.371 nan 8.250 nan 0.000 0.888 253 N N 2.246 120.961 118.700 0.025 0.000 2.523 253 N HA -0.038 4.693 4.740 -0.014 0.000 0.208 253 N C -0.621 174.914 175.510 0.043 0.000 1.313 253 N CA 0.163 53.231 53.050 0.030 0.000 0.853 253 N CB 0.048 38.556 38.487 0.034 0.000 1.090 253 N HN 0.137 nan 8.380 nan 0.000 0.463 254 R N -0.073 120.453 120.500 0.044 0.000 2.832 254 R HA 0.292 4.623 4.340 -0.014 0.000 0.271 254 R C -0.699 175.633 176.300 0.052 0.000 0.996 254 R CA -0.645 55.497 56.100 0.069 0.000 0.977 254 R CB 1.691 32.065 30.300 0.123 0.000 1.168 254 R HN 0.101 nan 8.270 nan 0.000 0.482 255 Q N 2.004 121.849 119.800 0.075 0.000 2.325 255 Q HA 0.367 4.698 4.340 -0.014 0.000 0.262 255 Q C -0.883 175.182 176.000 0.108 0.000 0.968 255 Q CA -0.467 55.377 55.803 0.068 0.000 0.877 255 Q CB 1.234 30.009 28.738 0.062 0.000 1.253 255 Q HN 0.482 nan 8.270 nan 0.000 0.448 256 I N 4.849 125.463 120.570 0.073 0.000 2.312 256 I HA 0.247 4.408 4.170 -0.014 0.000 0.291 256 I C -0.099 176.096 176.117 0.130 0.000 1.031 256 I CA -0.303 61.065 61.300 0.113 0.000 1.293 256 I CB 0.764 38.765 38.000 0.001 0.000 1.403 256 I HN 0.416 nan 8.210 nan 0.000 0.484 257 K N 5.237 125.743 120.400 0.177 0.000 2.118 257 K HA 0.787 5.098 4.320 -0.014 0.000 0.254 257 K C -0.462 176.218 176.600 0.133 0.000 0.961 257 K CA -0.671 55.678 56.287 0.104 0.000 0.876 257 K CB 2.328 34.861 32.500 0.054 0.000 1.077 257 K HN 0.635 nan 8.250 nan 0.000 0.440 258 A N 0.587 123.377 122.820 -0.049 0.000 2.337 258 A HA 0.314 4.626 4.320 -0.014 0.000 0.331 258 A C 0.661 177.969 177.584 -0.461 0.000 1.137 258 A CA -0.628 51.238 52.037 -0.285 0.000 0.807 258 A CB 1.196 19.814 19.000 -0.635 0.000 1.250 258 A HN 0.769 nan 8.150 nan 0.000 0.468 259 S N 0.200 115.550 115.700 -0.584 0.000 2.548 259 S HA 0.381 4.842 4.470 -0.014 0.000 0.215 259 S C 0.186 174.728 174.600 -0.097 0.000 0.976 259 S CA 0.450 58.315 58.200 -0.558 0.000 0.908 259 S CB -0.689 61.797 63.200 -1.191 0.000 0.781 259 S HN 1.247 nan 8.310 nan 0.000 0.519 260 F N 0.000 119.900 119.950 -0.084 0.000 2.286 260 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 260 F CA 0.000 58.049 58.000 0.082 0.000 1.383 260 F CB 0.000 38.930 39.000 -0.116 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574