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 3lnd_1_D DATA FIRST_RESID 1 DATA SEQUENCE SWMANQFFLL EEYTGSDYQY VGKLHSDQDR GDGSLKYILS GDGAGDLFII DATA SEQUENCE NENTGDIQAT KRLDREEKPV YILRAQAVNR RTGRPVEPES EFIIKIHDIN DATA SEQUENCE DNEPIFTKDV YTATVPEMAD VGTFVVQVTA TDADDPTYGN SAKVVYSILQ DATA SEQUENCE GQPYFSVESE TGIIKTALLN XXXXXREQYQ VVIQAKDMGG QMGGLSGTTT DATA SEQUENCE VNITLTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.564 174.600 -0.059 0.000 1.055 1 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 W N 2.650 123.969 121.300 0.032 0.000 2.223 2 W HA 0.364 5.026 4.660 0.003 0.000 0.334 2 W C 0.694 177.245 176.519 0.054 0.000 1.334 2 W CA -0.088 57.285 57.345 0.045 0.000 1.246 2 W CB 0.338 29.826 29.460 0.046 0.000 1.184 2 W HN 0.501 nan 8.180 nan 0.000 0.563 3 M N 3.985 123.813 119.600 0.381 0.000 2.246 3 M HA 0.145 4.625 4.480 0.000 0.000 0.350 3 M C 0.563 176.985 176.300 0.203 0.000 1.406 3 M CA 0.341 55.791 55.300 0.249 0.000 1.089 3 M CB 0.654 33.409 32.600 0.259 0.000 1.782 3 M HN 0.470 nan 8.290 nan 0.000 0.457 4 A N 5.502 128.403 122.820 0.135 0.000 3.030 4 A HA 0.197 4.517 4.320 0.000 0.000 0.273 4 A C -0.365 177.244 177.584 0.041 0.000 1.841 4 A CA -0.254 51.842 52.037 0.099 0.000 1.479 4 A CB -1.325 17.726 19.000 0.085 0.000 1.048 4 A HN 0.946 nan 8.150 nan 0.000 0.612 5 N N 0.944 119.644 118.700 -0.001 0.000 2.438 5 N HA 0.287 5.027 4.740 0.000 0.000 0.282 5 N C -0.359 175.011 175.510 -0.234 0.000 1.037 5 N CA -0.398 52.536 53.050 -0.192 0.000 0.942 5 N CB 0.989 39.233 38.487 -0.406 0.000 1.136 5 N HN 0.602 nan 8.380 nan 0.000 0.481 6 Q N 1.628 121.310 119.800 -0.198 0.000 2.259 6 Q HA 0.320 4.660 4.340 0.000 0.000 0.249 6 Q C -1.034 174.798 176.000 -0.280 0.000 0.914 6 Q CA 0.074 55.851 55.803 -0.043 0.000 0.904 6 Q CB 1.212 30.014 28.738 0.107 0.000 1.213 6 Q HN 0.464 nan 8.270 nan 0.000 0.428 7 F N 3.150 123.121 119.950 0.035 0.000 2.493 7 F HA 0.496 5.022 4.527 -0.002 0.000 0.329 7 F C -0.348 175.438 175.800 -0.023 0.000 1.126 7 F CA -0.866 57.079 58.000 -0.091 0.000 0.937 7 F CB 0.951 39.924 39.000 -0.045 0.000 1.146 7 F HN 0.446 nan 8.300 nan 0.000 0.442 8 F N 2.398 122.327 119.950 -0.036 0.000 2.715 8 F HA 0.942 5.471 4.527 0.002 0.000 0.318 8 F C -1.953 173.734 175.800 -0.188 0.000 1.141 8 F CA -1.839 56.037 58.000 -0.207 0.000 0.950 8 F CB 1.630 40.326 39.000 -0.506 0.000 1.374 8 F HN 0.376 nan 8.300 nan 0.000 0.477 9 L N -0.002 121.281 121.223 0.099 0.000 2.710 9 L HA 0.736 5.076 4.340 0.000 0.000 0.260 9 L C -2.068 174.887 176.870 0.142 0.000 0.993 9 L CA -1.030 53.882 54.840 0.120 0.000 0.877 9 L CB 1.580 43.653 42.059 0.024 0.000 1.461 9 L HN 0.921 nan 8.230 nan 0.000 0.413 10 L N 1.872 123.203 121.223 0.179 0.000 2.349 10 L HA 0.502 4.842 4.340 0.000 0.000 0.275 10 L C 0.390 177.366 176.870 0.177 0.000 1.115 10 L CA 0.512 55.474 54.840 0.202 0.000 0.820 10 L CB 1.040 43.225 42.059 0.210 0.000 1.135 10 L HN 0.926 nan 8.230 nan 0.000 0.445 11 E N 3.452 123.759 120.200 0.178 0.000 2.371 11 E HA 0.156 4.507 4.350 0.000 0.000 0.257 11 E C -0.694 176.004 176.600 0.164 0.000 1.134 11 E CA -0.463 56.034 56.400 0.161 0.000 0.919 11 E CB 0.315 30.100 29.700 0.142 0.000 1.025 11 E HN 0.539 nan 8.360 nan 0.000 0.438 12 E N -0.496 119.791 120.200 0.145 0.000 2.320 12 E HA -0.291 4.059 4.350 0.000 0.000 0.234 12 E C -1.258 175.432 176.600 0.150 0.000 1.183 12 E CA 0.758 57.230 56.400 0.121 0.000 0.713 12 E CB -2.304 27.447 29.700 0.086 0.000 1.226 12 E HN 0.594 nan 8.360 nan 0.000 0.382 13 Y N 0.874 121.206 120.300 0.053 0.000 2.365 13 Y HA 0.240 4.791 4.550 0.001 0.000 0.340 13 Y C 0.999 176.926 175.900 0.046 0.000 1.016 13 Y CA 0.472 58.606 58.100 0.056 0.000 1.196 13 Y CB 0.827 39.326 38.460 0.066 0.000 1.167 13 Y HN 0.048 nan 8.280 nan 0.000 0.509 14 T N 2.822 117.105 114.554 -0.452 0.000 3.313 14 T HA 0.481 4.831 4.350 0.000 0.000 0.263 14 T C 0.441 174.807 174.700 -0.557 0.000 0.983 14 T CA -0.214 61.654 62.100 -0.387 0.000 0.963 14 T CB -0.261 68.506 68.868 -0.168 0.000 1.141 14 T HN 0.789 nan 8.240 nan 0.000 0.526 15 G N 0.044 108.134 108.800 -1.183 0.000 2.521 15 G HA2 0.497 4.457 3.960 0.000 0.000 0.323 15 G HA3 0.497 4.457 3.960 0.000 0.000 0.323 15 G C 0.356 175.127 174.900 -0.216 0.000 1.211 15 G CA -0.829 43.878 45.100 -0.655 0.000 0.979 15 G HN 0.225 nan 8.290 nan 0.000 0.490 16 S N -0.672 115.026 115.700 -0.003 0.000 2.535 16 S HA 0.121 4.591 4.470 0.000 0.000 0.214 16 S C 0.530 175.207 174.600 0.128 0.000 0.980 16 S CA -0.136 58.102 58.200 0.064 0.000 0.907 16 S CB 0.056 63.264 63.200 0.013 0.000 0.790 16 S HN 0.610 nan 8.310 nan 0.000 0.510 17 D N 0.322 120.863 120.400 0.235 0.000 2.348 17 D HA 0.163 4.803 4.640 0.000 0.000 0.249 17 D C -0.900 175.593 176.300 0.323 0.000 1.110 17 D CA -0.266 53.843 54.000 0.182 0.000 0.967 17 D CB 0.562 41.469 40.800 0.178 0.000 1.139 17 D HN 0.031 nan 8.370 nan 0.000 0.466 18 Y N 1.214 121.561 120.300 0.078 0.000 2.319 18 Y HA 0.098 4.648 4.550 -0.001 0.000 0.328 18 Y C 0.981 176.835 175.900 -0.077 0.000 1.133 18 Y CA -0.321 57.787 58.100 0.014 0.000 1.265 18 Y CB 0.352 38.822 38.460 0.016 0.000 1.218 18 Y HN 0.134 nan 8.280 nan 0.000 0.508 19 Q N 2.740 122.511 119.800 -0.049 0.000 2.286 19 Q HA -0.008 4.332 4.340 0.000 0.000 0.267 19 Q C -0.790 175.191 176.000 -0.031 0.000 1.028 19 Q CA -0.195 55.493 55.803 -0.192 0.000 0.901 19 Q CB 0.528 29.079 28.738 -0.311 0.000 1.183 19 Q HN 0.636 nan 8.270 nan 0.000 0.392 20 Y N 2.997 123.236 120.300 -0.101 0.000 2.425 20 Y HA -0.004 4.545 4.550 -0.001 0.000 0.331 20 Y C 0.410 176.224 175.900 -0.143 0.000 1.157 20 Y CA 0.351 58.398 58.100 -0.087 0.000 1.372 20 Y CB 0.586 38.991 38.460 -0.092 0.000 1.253 20 Y HN 0.424 nan 8.280 nan 0.000 0.536 21 V N 4.038 123.386 119.914 -0.944 0.000 3.090 21 V HA 0.501 4.621 4.120 0.000 0.000 0.237 21 V C 0.810 176.425 176.094 -0.798 0.000 1.209 21 V CA 0.680 62.591 62.300 -0.649 0.000 1.209 21 V CB 0.117 31.781 31.823 -0.265 0.000 0.971 21 V HN 1.096 nan 8.190 nan 0.000 0.477 22 G N -0.057 108.090 108.800 -1.088 0.000 2.327 22 G HA2 0.354 4.314 3.960 0.000 0.000 0.291 22 G HA3 0.354 4.314 3.960 0.000 0.000 0.291 22 G C -1.742 172.978 174.900 -0.301 0.000 1.290 22 G CA -0.521 44.153 45.100 -0.710 0.000 0.857 22 G HN 0.078 nan 8.290 nan 0.000 0.520 23 K N 0.457 120.703 120.400 -0.257 0.000 2.545 23 K HA 0.581 4.902 4.320 0.000 0.000 0.252 23 K C -0.660 175.946 176.600 0.009 0.000 0.948 23 K CA -0.707 55.545 56.287 -0.059 0.000 0.827 23 K CB 1.225 33.692 32.500 -0.055 0.000 1.128 23 K HN 0.442 nan 8.250 nan 0.000 0.429 24 L N 3.917 125.159 121.223 0.033 0.000 2.380 24 L HA 0.306 4.646 4.340 0.000 0.000 0.273 24 L C -0.292 176.573 176.870 -0.009 0.000 1.138 24 L CA -0.129 54.724 54.840 0.022 0.000 0.832 24 L CB 0.529 42.484 42.059 -0.173 0.000 1.124 24 L HN 0.687 nan 8.230 nan 0.000 0.454 25 H N 1.040 120.256 119.070 0.243 0.000 3.079 25 H HA 0.350 4.905 4.556 -0.002 0.000 0.356 25 H C -1.210 174.291 175.328 0.288 0.000 1.221 25 H CA -0.409 55.776 56.048 0.228 0.000 1.185 25 H CB 1.944 31.756 29.762 0.084 0.000 1.882 25 H HN 0.486 nan 8.280 nan 0.000 0.543 26 S N 1.945 117.485 115.700 -0.267 0.000 2.578 26 S HA 0.195 4.665 4.470 0.000 0.000 0.301 26 S C 0.510 174.945 174.600 -0.276 0.000 1.091 26 S CA -0.393 57.599 58.200 -0.347 0.000 1.032 26 S CB 1.289 64.177 63.200 -0.519 0.000 1.064 26 S HN 0.804 nan 8.310 nan 0.000 0.508 27 D N 1.302 121.615 120.400 -0.146 0.000 2.133 27 D HA -0.111 4.529 4.640 0.000 0.000 0.195 27 D C 1.433 177.674 176.300 -0.098 0.000 0.997 27 D CA 1.489 55.448 54.000 -0.068 0.000 0.840 27 D CB 0.172 40.941 40.800 -0.052 0.000 0.947 27 D HN 0.463 nan 8.370 nan 0.000 0.452 28 Q N 0.283 119.987 119.800 -0.160 0.000 2.444 28 Q HA -0.009 4.331 4.340 0.000 0.000 0.206 28 Q C -0.181 175.731 176.000 -0.147 0.000 0.948 28 Q CA 0.321 56.041 55.803 -0.140 0.000 0.946 28 Q CB 0.039 28.683 28.738 -0.157 0.000 1.027 28 Q HN 0.282 nan 8.270 nan 0.000 0.513 29 D N 1.364 121.648 120.400 -0.193 0.000 2.402 29 D HA 0.041 4.681 4.640 0.000 0.000 0.235 29 D C -0.479 175.802 176.300 -0.031 0.000 1.226 29 D CA -0.101 53.799 54.000 -0.166 0.000 0.918 29 D CB 0.245 40.843 40.800 -0.337 0.000 1.043 29 D HN -0.134 nan 8.370 nan 0.000 0.506 30 R N 2.781 123.272 120.500 -0.016 0.000 2.408 30 R HA 0.297 4.638 4.340 0.000 0.000 0.308 30 R C 0.723 177.045 176.300 0.036 0.000 1.210 30 R CA -0.543 55.569 56.100 0.020 0.000 1.115 30 R CB 0.817 31.118 30.300 0.002 0.000 1.127 30 R HN 0.513 nan 8.270 nan 0.000 0.523 31 G N 3.504 112.350 108.800 0.076 0.000 2.780 31 G HA2 -0.249 3.711 3.960 0.000 0.000 0.334 31 G HA3 -0.249 3.711 3.960 0.000 0.000 0.334 31 G C 0.509 175.437 174.900 0.047 0.000 0.244 31 G CA 0.804 45.952 45.100 0.079 0.000 1.197 31 G HN 0.788 nan 8.290 nan 0.000 0.369 32 D N 0.036 120.459 120.400 0.039 0.000 2.218 32 D HA 0.175 4.816 4.640 0.000 0.000 0.307 32 D C 1.413 177.728 176.300 0.025 0.000 1.086 32 D CA 0.869 54.884 54.000 0.025 0.000 0.886 32 D CB -0.274 40.532 40.800 0.009 0.000 1.645 32 D HN 1.333 nan 8.370 nan 0.000 0.523 33 G N 0.741 109.556 108.800 0.024 0.000 2.181 33 G HA2 -0.202 3.758 3.960 0.000 0.000 0.152 33 G HA3 -0.202 3.758 3.960 0.000 0.000 0.152 33 G C 0.739 175.633 174.900 -0.010 0.000 1.026 33 G CA 0.574 45.686 45.100 0.020 0.000 0.699 33 G HN 0.651 nan 8.290 nan 0.000 0.497 34 S N -0.925 114.756 115.700 -0.032 0.000 2.548 34 S HA 0.506 4.977 4.470 0.000 0.000 0.215 34 S C 1.127 175.674 174.600 -0.088 0.000 0.976 34 S CA 0.587 58.757 58.200 -0.051 0.000 0.908 34 S CB 0.066 63.235 63.200 -0.051 0.000 0.781 34 S HN 1.615 nan 8.310 nan 0.000 0.519 35 L N -1.028 120.119 121.223 -0.125 0.000 2.286 35 L HA 0.749 5.089 4.340 0.000 0.000 0.265 35 L C -0.826 175.906 176.870 -0.229 0.000 1.012 35 L CA -1.129 53.578 54.840 -0.223 0.000 0.818 35 L CB 1.860 43.704 42.059 -0.359 0.000 1.337 35 L HN -0.074 nan 8.230 nan 0.000 0.438 36 K N 1.470 121.696 120.400 -0.290 0.000 2.601 36 K HA 0.399 4.719 4.320 0.000 0.000 0.249 36 K C -1.961 174.520 176.600 -0.199 0.000 0.966 36 K CA -0.537 55.653 56.287 -0.160 0.000 0.827 36 K CB 1.295 33.757 32.500 -0.063 0.000 1.178 36 K HN 0.635 nan 8.250 nan 0.000 0.437 37 Y N 3.973 124.313 120.300 0.066 0.000 2.335 37 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 37 Y C 0.346 176.301 175.900 0.091 0.000 1.094 37 Y CA -0.339 57.826 58.100 0.109 0.000 1.253 37 Y CB 0.802 39.339 38.460 0.129 0.000 1.203 37 Y HN 0.337 nan 8.280 nan 0.000 0.508 38 I N 4.877 125.590 120.570 0.238 0.000 2.389 38 I HA 0.254 4.425 4.170 0.000 0.000 0.288 38 I C -1.090 175.117 176.117 0.149 0.000 0.999 38 I CA -0.794 60.600 61.300 0.157 0.000 1.129 38 I CB 1.594 39.658 38.000 0.107 0.000 1.288 38 I HN 0.410 nan 8.210 nan 0.000 0.444 39 L N 7.482 128.773 121.223 0.113 0.000 2.295 39 L HA 0.639 4.980 4.340 0.000 0.000 0.285 39 L C -0.100 176.805 176.870 0.059 0.000 1.035 39 L CA 0.373 55.267 54.840 0.089 0.000 0.806 39 L CB 1.386 43.492 42.059 0.077 0.000 1.214 39 L HN 0.734 nan 8.230 nan 0.000 0.426 40 S N 2.579 118.302 115.700 0.039 0.000 2.651 40 S HA 1.046 5.517 4.470 0.000 0.000 0.279 40 S C -0.249 174.338 174.600 -0.021 0.000 1.148 40 S CA -0.229 57.980 58.200 0.015 0.000 0.837 40 S CB 1.571 64.783 63.200 0.020 0.000 1.138 40 S HN 1.525 nan 8.310 nan 0.000 0.478 41 G N 0.745 109.535 108.800 -0.016 0.000 2.362 41 G HA2 0.155 4.115 3.960 0.000 0.000 0.517 41 G HA3 0.155 4.115 3.960 0.000 0.000 0.517 41 G C -1.264 173.636 174.900 0.001 0.000 1.256 41 G CA -0.257 44.825 45.100 -0.029 0.000 1.027 41 G HN 1.210 nan 8.290 nan 0.000 0.491 42 D N 0.655 121.064 120.400 0.015 0.000 2.357 42 D HA 0.510 5.150 4.640 0.000 0.000 0.265 42 D C 1.432 177.803 176.300 0.118 0.000 1.334 42 D CA 2.112 56.152 54.000 0.066 0.000 0.984 42 D CB -0.245 40.607 40.800 0.088 0.000 1.077 42 D HN 2.064 nan 8.370 nan 0.000 0.514 43 G N 2.742 111.575 108.800 0.055 0.000 2.313 43 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 43 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 43 G C 0.584 175.483 174.900 -0.001 0.000 1.023 43 G CA -0.004 45.091 45.100 -0.009 0.000 0.626 43 G HN 1.118 nan 8.290 nan 0.000 0.503 44 A N 0.579 123.440 122.820 0.068 0.000 2.580 44 A HA 0.544 4.864 4.320 0.000 0.000 0.244 44 A C 2.105 179.695 177.584 0.010 0.000 1.045 44 A CA 2.615 54.683 52.037 0.052 0.000 0.761 44 A CB -0.363 18.658 19.000 0.034 0.000 0.962 44 A HN 2.586 nan 8.150 nan 0.000 0.512 45 G N 1.964 110.765 108.800 0.001 0.000 2.493 45 G HA2 -0.275 3.685 3.960 0.000 0.000 0.206 45 G HA3 -0.275 3.685 3.960 0.000 0.000 0.206 45 G C 0.670 175.543 174.900 -0.046 0.000 1.109 45 G CA 1.134 46.226 45.100 -0.013 0.000 0.689 45 G HN 1.216 nan 8.290 nan 0.000 0.516 46 D N -0.030 120.320 120.400 -0.084 0.000 2.482 46 D HA 0.324 4.964 4.640 0.000 0.000 0.251 46 D C 2.187 178.352 176.300 -0.226 0.000 1.073 46 D CA 1.050 54.977 54.000 -0.123 0.000 0.892 46 D CB -0.244 40.500 40.800 -0.093 0.000 1.202 46 D HN 0.537 nan 8.370 nan 0.000 0.496 47 L N -0.401 120.638 121.223 -0.306 0.000 2.185 47 L HA 0.382 4.722 4.340 0.000 0.000 0.198 47 L C -0.113 176.308 176.870 -0.749 0.000 1.079 47 L CA 0.933 55.422 54.840 -0.585 0.000 0.780 47 L CB -0.140 41.472 42.059 -0.744 0.000 0.955 47 L HN -0.146 nan 8.230 nan 0.000 0.462 48 F N 1.332 121.143 119.950 -0.232 0.000 2.411 48 F HA 0.470 4.997 4.527 -0.000 0.000 0.352 48 F C 0.052 175.763 175.800 -0.149 0.000 1.123 48 F CA -0.972 56.899 58.000 -0.214 0.000 1.044 48 F CB 0.921 39.787 39.000 -0.224 0.000 1.135 48 F HN -0.077 nan 8.300 nan 0.000 0.461 49 I N 2.133 122.720 120.570 0.028 0.000 2.693 49 I HA 0.748 4.918 4.170 0.000 0.000 0.303 49 I C -1.233 174.909 176.117 0.043 0.000 1.025 49 I CA -1.011 60.299 61.300 0.017 0.000 1.086 49 I CB 2.550 40.539 38.000 -0.018 0.000 1.268 49 I HN 0.620 nan 8.210 nan 0.000 0.440 50 I N 2.976 123.578 120.570 0.053 0.000 2.730 50 I HA 0.426 4.596 4.170 0.000 0.000 0.298 50 I C -1.095 175.067 176.117 0.076 0.000 1.089 50 I CA -0.607 60.727 61.300 0.057 0.000 1.041 50 I CB 2.087 40.121 38.000 0.056 0.000 1.235 50 I HN 0.771 nan 8.210 nan 0.000 0.423 51 N N 4.653 123.400 118.700 0.079 0.000 2.430 51 N HA 0.060 4.800 4.740 0.000 0.000 0.265 51 N C 0.832 176.421 175.510 0.132 0.000 1.100 51 N CA -0.078 53.029 53.050 0.095 0.000 0.961 51 N CB 0.938 39.478 38.487 0.090 0.000 1.075 51 N HN 0.681 nan 8.380 nan 0.000 0.478 52 E N 2.425 122.714 120.200 0.148 0.000 2.333 52 E HA -0.214 4.136 4.350 0.000 0.000 0.198 52 E C 0.301 177.072 176.600 0.285 0.000 1.007 52 E CA 0.924 57.450 56.400 0.209 0.000 0.845 52 E CB -0.045 29.736 29.700 0.134 0.000 0.766 52 E HN 0.587 nan 8.360 nan 0.000 0.507 53 N N 0.589 119.419 118.700 0.216 0.000 2.245 53 N HA -0.076 4.664 4.740 0.000 0.000 0.185 53 N C 2.080 177.755 175.510 0.275 0.000 1.036 53 N CA 1.944 55.122 53.050 0.214 0.000 0.857 53 N CB 0.025 38.589 38.487 0.128 0.000 1.015 53 N HN 0.351 nan 8.380 nan 0.000 0.436 54 T N -2.479 112.174 114.554 0.165 0.000 2.937 54 T HA 0.185 4.535 4.350 0.000 0.000 0.260 54 T C 1.520 176.185 174.700 -0.058 0.000 1.051 54 T CA 1.253 63.414 62.100 0.101 0.000 1.141 54 T CB 0.094 69.000 68.868 0.063 0.000 0.879 54 T HN 0.345 nan 8.240 nan 0.000 0.459 55 G N 1.413 110.114 108.800 -0.164 0.000 2.159 55 G HA2 -0.154 3.806 3.960 0.000 0.000 0.227 55 G HA3 -0.154 3.806 3.960 0.000 0.000 0.227 55 G C -0.519 174.290 174.900 -0.152 0.000 0.986 55 G CA -0.087 44.747 45.100 -0.442 0.000 0.651 55 G HN 0.588 nan 8.290 nan 0.000 0.523 56 D N 0.499 120.885 120.400 -0.023 0.000 2.383 56 D HA 0.492 5.132 4.640 0.000 0.000 0.252 56 D C 0.586 176.894 176.300 0.014 0.000 1.166 56 D CA 0.318 54.350 54.000 0.053 0.000 0.879 56 D CB 1.079 41.983 40.800 0.172 0.000 1.164 56 D HN 0.267 nan 8.370 nan 0.000 0.462 57 I N 2.153 122.687 120.570 -0.059 0.000 2.412 57 I HA 0.200 4.370 4.170 0.000 0.000 0.296 57 I C 0.384 176.436 176.117 -0.108 0.000 0.987 57 I CA -0.450 60.816 61.300 -0.057 0.000 1.180 57 I CB 1.292 39.255 38.000 -0.061 0.000 1.340 57 I HN 0.050 nan 8.210 nan 0.000 0.455 58 Q N 3.777 123.570 119.800 -0.012 0.000 2.377 58 Q HA 0.828 5.169 4.340 0.000 0.000 0.271 58 Q C -0.971 175.011 176.000 -0.030 0.000 1.077 58 Q CA -1.102 54.697 55.803 -0.007 0.000 0.820 58 Q CB 2.558 31.357 28.738 0.102 0.000 1.347 58 Q HN 0.756 nan 8.270 nan 0.000 0.444 59 A N 0.453 123.234 122.820 -0.065 0.000 2.306 59 A HA 0.491 4.812 4.320 0.000 0.000 0.314 59 A C 0.691 178.048 177.584 -0.379 0.000 1.164 59 A CA -0.230 51.689 52.037 -0.197 0.000 0.822 59 A CB 0.672 19.608 19.000 -0.106 0.000 1.130 59 A HN 0.888 nan 8.150 nan 0.000 0.496 60 T N -0.391 113.833 114.554 -0.550 0.000 3.046 60 T HA 0.215 4.566 4.350 0.000 0.000 0.242 60 T C 0.600 175.128 174.700 -0.286 0.000 1.018 60 T CA 0.480 62.137 62.100 -0.738 0.000 1.131 60 T CB -0.215 68.125 68.868 -0.881 0.000 0.904 60 T HN 0.554 nan 8.240 nan 0.000 0.459 61 K N 1.510 121.755 120.400 -0.259 0.000 2.110 61 K HA 0.463 4.783 4.320 0.000 0.000 0.263 61 K C -0.201 176.363 176.600 -0.059 0.000 0.975 61 K CA -0.840 55.371 56.287 -0.127 0.000 0.895 61 K CB 1.723 34.125 32.500 -0.162 0.000 1.060 61 K HN 0.128 nan 8.250 nan 0.000 0.448 62 R N 3.275 123.794 120.500 0.032 0.000 2.522 62 R HA 0.091 4.431 4.340 0.000 0.000 0.284 62 R C -0.894 175.430 176.300 0.041 0.000 1.032 62 R CA 0.159 56.309 56.100 0.082 0.000 1.049 62 R CB 0.150 30.504 30.300 0.089 0.000 0.956 62 R HN 0.514 nan 8.270 nan 0.000 0.422 63 L N 3.092 124.356 121.223 0.068 0.000 2.342 63 L HA 0.341 4.681 4.340 0.000 0.000 0.271 63 L C -0.661 176.274 176.870 0.107 0.000 1.008 63 L CA -1.048 53.840 54.840 0.080 0.000 0.818 63 L CB 2.009 44.127 42.059 0.098 0.000 1.296 63 L HN 0.656 nan 8.230 nan 0.000 0.427 64 D N 0.819 121.282 120.400 0.105 0.000 2.349 64 D HA 0.212 4.852 4.640 0.000 0.000 0.232 64 D C 0.810 177.168 176.300 0.098 0.000 1.071 64 D CA -0.495 53.559 54.000 0.090 0.000 0.832 64 D CB 1.443 42.280 40.800 0.063 0.000 1.086 64 D HN 0.423 nan 8.370 nan 0.000 0.504 65 R N 2.599 123.158 120.500 0.098 0.000 2.120 65 R HA -0.143 4.197 4.340 0.000 0.000 0.234 65 R C 0.799 177.130 176.300 0.052 0.000 1.123 65 R CA 1.416 57.571 56.100 0.091 0.000 0.975 65 R CB 0.246 30.608 30.300 0.102 0.000 0.866 65 R HN 0.416 nan 8.270 nan 0.000 0.446 66 E N 0.143 120.369 120.200 0.044 0.000 2.274 66 E HA -0.125 4.226 4.350 0.000 0.000 0.194 66 E C 1.485 178.092 176.600 0.013 0.000 0.996 66 E CA 0.865 57.279 56.400 0.024 0.000 0.840 66 E CB 0.074 29.787 29.700 0.023 0.000 0.772 66 E HN 0.402 nan 8.360 nan 0.000 0.491 67 E N 0.212 120.425 120.200 0.020 0.000 2.122 67 E HA -0.028 4.322 4.350 0.000 0.000 0.190 67 E C 0.116 176.705 176.600 -0.018 0.000 0.977 67 E CA 0.658 57.063 56.400 0.010 0.000 0.820 67 E CB 0.375 30.091 29.700 0.026 0.000 0.770 67 E HN -0.130 nan 8.360 nan 0.000 0.462 68 K N -0.563 119.821 120.400 -0.026 0.000 2.635 68 K HA 0.154 4.474 4.320 0.000 0.000 0.266 68 K C -2.523 174.006 176.600 -0.120 0.000 1.033 68 K CA -1.118 55.089 56.287 -0.134 0.000 0.919 68 K CB 1.768 34.125 32.500 -0.239 0.000 1.289 68 K HN -0.211 nan 8.250 nan 0.000 0.463 69 P HA -0.026 nan 4.420 nan 0.000 0.222 69 P C -0.072 177.207 177.300 -0.035 0.000 1.157 69 P CA 0.276 63.359 63.100 -0.029 0.000 0.816 69 P CB 0.240 31.930 31.700 -0.015 0.000 0.813 70 V N -4.378 115.437 119.914 -0.166 0.000 3.040 70 V HA 0.608 4.728 4.120 0.000 0.000 0.312 70 V C -1.511 174.374 176.094 -0.349 0.000 1.115 70 V CA -1.413 60.811 62.300 -0.127 0.000 0.998 70 V CB 1.913 33.696 31.823 -0.067 0.000 1.042 70 V HN -0.143 nan 8.190 nan 0.000 0.433 71 Y N 1.829 122.067 120.300 -0.103 0.000 2.361 71 Y HA 0.696 5.247 4.550 0.001 0.000 0.337 71 Y C 0.033 175.745 175.900 -0.314 0.000 0.965 71 Y CA -0.720 57.282 58.100 -0.163 0.000 1.091 71 Y CB 2.115 40.484 38.460 -0.152 0.000 1.182 71 Y HN 0.570 nan 8.280 nan 0.000 0.450 72 I N 5.726 126.204 120.570 -0.153 0.000 2.304 72 I HA 0.349 4.519 4.170 0.000 0.000 0.291 72 I C -0.551 175.355 176.117 -0.352 0.000 1.018 72 I CA -0.181 60.950 61.300 -0.282 0.000 1.260 72 I CB 0.494 38.384 38.000 -0.183 0.000 1.390 72 I HN 0.434 nan 8.210 nan 0.000 0.475 73 L N 6.159 126.968 121.223 -0.689 0.000 2.256 73 L HA 0.634 4.974 4.340 0.000 0.000 0.261 73 L C -0.210 176.344 176.870 -0.526 0.000 1.022 73 L CA -1.077 53.384 54.840 -0.633 0.000 0.828 73 L CB 1.938 43.508 42.059 -0.814 0.000 1.374 73 L HN 0.501 nan 8.230 nan 0.000 0.436 74 R N 0.281 120.655 120.500 -0.211 0.000 2.562 74 R HA 0.757 5.097 4.340 0.000 0.000 0.298 74 R C -1.005 175.348 176.300 0.089 0.000 0.961 74 R CA -0.527 55.548 56.100 -0.042 0.000 0.881 74 R CB 2.042 32.326 30.300 -0.026 0.000 1.159 74 R HN 0.696 nan 8.270 nan 0.000 0.450 75 A N 2.573 125.426 122.820 0.055 0.000 2.350 75 A HA 0.538 4.858 4.320 0.000 0.000 0.324 75 A C -0.909 176.751 177.584 0.127 0.000 1.118 75 A CA -0.565 51.439 52.037 -0.056 0.000 0.783 75 A CB 1.493 20.110 19.000 -0.638 0.000 1.236 75 A HN 0.675 nan 8.150 nan 0.000 0.457 76 Q N -0.490 119.506 119.800 0.326 0.000 2.495 76 Q HA 0.717 5.057 4.340 0.000 0.000 0.287 76 Q C -1.130 175.160 176.000 0.483 0.000 1.078 76 Q CA -0.820 55.241 55.803 0.430 0.000 0.793 76 Q CB 2.738 31.602 28.738 0.210 0.000 1.459 76 Q HN 1.076 nan 8.270 nan 0.000 0.422 77 A N 1.461 124.400 122.820 0.199 0.000 2.651 77 A HA 0.522 4.843 4.320 0.000 0.000 0.290 77 A C -1.463 176.020 177.584 -0.169 0.000 1.185 77 A CA -0.354 51.597 52.037 -0.143 0.000 0.746 77 A CB 0.952 19.683 19.000 -0.448 0.000 1.213 77 A HN 0.384 nan 8.150 nan 0.000 0.429 78 V N 3.522 123.348 119.914 -0.147 0.000 2.427 78 V HA 0.259 4.380 4.120 0.000 0.000 0.286 78 V C 0.260 176.269 176.094 -0.142 0.000 1.034 78 V CA -0.829 61.406 62.300 -0.108 0.000 0.893 78 V CB 1.593 33.387 31.823 -0.049 0.000 0.982 78 V HN 0.905 nan 8.190 nan 0.000 0.452 79 N N 5.345 123.974 118.700 -0.119 0.000 2.468 79 N HA 0.115 4.856 4.740 0.000 0.000 0.265 79 N C 1.167 176.631 175.510 -0.076 0.000 1.199 79 N CA 0.072 53.057 53.050 -0.108 0.000 0.928 79 N CB 0.804 39.237 38.487 -0.090 0.000 1.059 79 N HN 0.603 nan 8.380 nan 0.000 0.467 80 R N 3.359 123.816 120.500 -0.072 0.000 2.075 80 R HA -0.070 4.270 4.340 0.000 0.000 0.232 80 R C 1.802 178.081 176.300 -0.035 0.000 1.126 80 R CA 1.225 57.297 56.100 -0.046 0.000 0.963 80 R CB 0.024 30.301 30.300 -0.038 0.000 0.858 80 R HN 0.602 nan 8.270 nan 0.000 0.435 81 R N -0.069 120.408 120.500 -0.037 0.000 2.092 81 R HA -0.076 4.265 4.340 0.000 0.000 0.231 81 R C 2.351 178.635 176.300 -0.027 0.000 1.119 81 R CA 1.908 57.990 56.100 -0.029 0.000 0.970 81 R CB -0.224 30.059 30.300 -0.029 0.000 0.864 81 R HN 0.389 nan 8.270 nan 0.000 0.440 82 T N -4.663 109.871 114.554 -0.033 0.000 3.042 82 T HA 0.240 4.590 4.350 0.000 0.000 0.245 82 T C 1.579 176.263 174.700 -0.027 0.000 1.029 82 T CA 0.686 62.769 62.100 -0.029 0.000 1.120 82 T CB 0.784 69.631 68.868 -0.034 0.000 0.917 82 T HN 0.350 nan 8.240 nan 0.000 0.467 83 G N 1.761 110.542 108.800 -0.032 0.000 2.194 83 G HA2 -0.222 3.739 3.960 0.000 0.000 0.236 83 G HA3 -0.222 3.739 3.960 0.000 0.000 0.236 83 G C 0.256 175.140 174.900 -0.027 0.000 0.987 83 G CA -0.093 44.992 45.100 -0.026 0.000 0.635 83 G HN 0.705 nan 8.290 nan 0.000 0.520 84 R N 1.207 121.686 120.500 -0.034 0.000 2.641 84 R HA 0.419 4.759 4.340 0.000 0.000 0.269 84 R C -2.416 173.856 176.300 -0.047 0.000 1.074 84 R CA -1.253 54.826 56.100 -0.035 0.000 1.133 84 R CB 0.333 30.610 30.300 -0.037 0.000 1.029 84 R HN 0.129 nan 8.270 nan 0.000 0.488 85 P HA -0.033 nan 4.420 nan 0.000 0.276 85 P C 0.545 177.794 177.300 -0.085 0.000 1.235 85 P CA -0.066 63.004 63.100 -0.050 0.000 0.772 85 P CB 0.909 32.601 31.700 -0.012 0.000 0.871 86 V N -0.191 119.639 119.914 -0.141 0.000 3.506 86 V HA 0.230 4.350 4.120 0.000 0.000 0.263 86 V C 0.338 176.294 176.094 -0.230 0.000 1.203 86 V CA 1.031 63.224 62.300 -0.179 0.000 1.133 86 V CB -0.474 31.218 31.823 -0.218 0.000 0.802 86 V HN 0.283 nan 8.190 nan 0.000 0.459 87 E N 0.805 120.863 120.200 -0.237 0.000 2.367 87 E HA 0.534 4.884 4.350 0.000 0.000 0.273 87 E C -3.068 173.526 176.600 -0.011 0.000 0.903 87 E CA -2.030 54.200 56.400 -0.282 0.000 0.764 87 E CB 2.077 31.287 29.700 -0.817 0.000 1.252 87 E HN 0.175 nan 8.360 nan 0.000 0.446 88 P HA 0.128 nan 4.420 nan 0.000 0.280 88 P C -0.288 177.223 177.300 0.353 0.000 1.244 88 P CA -0.264 62.952 63.100 0.192 0.000 0.784 88 P CB 0.546 32.344 31.700 0.164 0.000 0.913 89 E N 2.031 122.371 120.200 0.232 0.000 2.480 89 E HA 0.185 4.535 4.350 0.000 0.000 0.258 89 E C -0.723 175.965 176.600 0.145 0.000 0.984 89 E CA 0.483 57.005 56.400 0.203 0.000 0.930 89 E CB 0.145 29.917 29.700 0.120 0.000 0.936 89 E HN 0.325 nan 8.360 nan 0.000 0.466 90 S N 3.132 118.876 115.700 0.073 0.000 2.579 90 S HA 0.244 4.715 4.470 0.000 0.000 0.272 90 S C -1.313 173.258 174.600 -0.049 0.000 1.141 90 S CA -0.915 57.281 58.200 -0.006 0.000 0.843 90 S CB 1.600 64.773 63.200 -0.044 0.000 1.122 90 S HN 0.544 nan 8.310 nan 0.000 0.468 91 E N 1.067 121.243 120.200 -0.040 0.000 2.313 91 E HA 0.569 4.919 4.350 0.000 0.000 0.272 91 E C -1.012 175.576 176.600 -0.019 0.000 1.038 91 E CA -0.356 56.001 56.400 -0.072 0.000 0.863 91 E CB 0.923 30.568 29.700 -0.092 0.000 1.060 91 E HN 0.495 nan 8.360 nan 0.000 0.402 92 F N -0.512 119.288 119.950 -0.249 0.000 2.643 92 F HA 0.630 5.159 4.527 0.002 0.000 0.314 92 F C -1.201 174.467 175.800 -0.220 0.000 1.096 92 F CA -1.272 56.582 58.000 -0.244 0.000 0.953 92 F CB 0.848 39.629 39.000 -0.366 0.000 1.345 92 F HN 0.184 nan 8.300 nan 0.000 0.468 93 I N 2.972 123.503 120.570 -0.065 0.000 2.377 93 I HA 0.395 4.565 4.170 0.000 0.000 0.293 93 I C -0.659 175.442 176.117 -0.025 0.000 0.987 93 I CA -0.715 60.512 61.300 -0.121 0.000 1.185 93 I CB 1.814 39.812 38.000 -0.004 0.000 1.341 93 I HN 0.512 nan 8.210 nan 0.000 0.455 94 I N 6.629 127.105 120.570 -0.156 0.000 2.307 94 I HA 0.256 4.427 4.170 0.000 0.000 0.289 94 I C -0.077 176.078 176.117 0.063 0.000 1.021 94 I CA -0.631 60.639 61.300 -0.051 0.000 1.224 94 I CB 0.698 38.496 38.000 -0.336 0.000 1.376 94 I HN 0.450 nan 8.210 nan 0.000 0.470 95 K N 6.780 127.249 120.400 0.115 0.000 2.227 95 K HA 0.458 4.778 4.320 0.000 0.000 0.280 95 K C -0.598 176.058 176.600 0.093 0.000 1.041 95 K CA -0.717 55.643 56.287 0.122 0.000 0.905 95 K CB 1.661 34.260 32.500 0.164 0.000 1.068 95 K HN 0.413 nan 8.250 nan 0.000 0.470 96 I N 4.246 124.905 120.570 0.148 0.000 2.312 96 I HA 0.116 4.286 4.170 0.000 0.000 0.291 96 I C 0.636 176.874 176.117 0.201 0.000 1.031 96 I CA -0.297 61.100 61.300 0.162 0.000 1.293 96 I CB -0.039 38.094 38.000 0.222 0.000 1.403 96 I HN 0.499 nan 8.210 nan 0.000 0.484 97 H N 3.485 122.639 119.070 0.140 0.000 2.629 97 H HA 0.104 4.660 4.556 0.001 0.000 0.357 97 H C -0.277 175.099 175.328 0.081 0.000 1.121 97 H CA -0.528 55.565 56.048 0.075 0.000 1.406 97 H CB 1.382 31.141 29.762 -0.005 0.000 1.456 97 H HN 0.494 nan 8.280 nan 0.000 0.579 98 D N 1.917 122.434 120.400 0.196 0.000 2.264 98 D HA 0.240 4.880 4.640 0.000 0.000 0.249 98 D C -0.469 175.888 176.300 0.096 0.000 1.070 98 D CA -0.462 53.614 54.000 0.127 0.000 0.912 98 D CB 0.676 41.540 40.800 0.106 0.000 1.193 98 D HN 0.440 nan 8.370 nan 0.000 0.427 99 I N -0.308 120.312 120.570 0.083 0.000 2.797 99 I HA 0.521 4.692 4.170 0.000 0.000 0.307 99 I C -0.352 175.792 176.117 0.045 0.000 1.033 99 I CA -1.242 60.095 61.300 0.062 0.000 1.071 99 I CB 1.660 39.700 38.000 0.066 0.000 1.255 99 I HN 0.114 nan 8.210 nan 0.000 0.445 100 N N 3.230 121.949 118.700 0.032 0.000 2.400 100 N HA 0.107 4.848 4.740 0.000 0.000 0.267 100 N C -0.549 174.972 175.510 0.019 0.000 1.208 100 N CA 0.098 53.160 53.050 0.019 0.000 0.951 100 N CB 0.045 38.538 38.487 0.010 0.000 1.227 100 N HN 0.805 nan 8.380 nan 0.000 0.488 101 D N 0.841 121.252 120.400 0.019 0.000 2.615 101 D HA 0.076 4.716 4.640 0.000 0.000 0.274 101 D C -0.874 175.433 176.300 0.012 0.000 1.512 101 D CA -0.260 53.751 54.000 0.018 0.000 0.803 101 D CB -0.670 40.147 40.800 0.028 0.000 1.182 101 D HN 0.235 nan 8.370 nan 0.000 0.473 102 N N 1.361 120.064 118.700 0.005 0.000 2.346 102 N HA 0.196 4.936 4.740 0.000 0.000 0.289 102 N C -0.653 174.847 175.510 -0.017 0.000 1.027 102 N CA -0.385 52.663 53.050 -0.003 0.000 0.864 102 N CB 2.574 41.059 38.487 -0.002 0.000 1.370 102 N HN 0.237 nan 8.380 nan 0.000 0.481 103 E N 1.201 121.391 120.200 -0.018 0.000 2.349 103 E HA 0.377 4.728 4.350 0.000 0.000 0.265 103 E C -2.565 173.999 176.600 -0.060 0.000 1.064 103 E CA -1.791 54.589 56.400 -0.033 0.000 0.886 103 E CB 0.272 29.963 29.700 -0.015 0.000 1.036 103 E HN 0.166 nan 8.360 nan 0.000 0.413 104 P HA 0.152 nan 4.420 nan 0.000 0.279 104 P C -0.895 176.284 177.300 -0.201 0.000 1.318 104 P CA 0.100 63.090 63.100 -0.183 0.000 0.819 104 P CB 0.212 31.742 31.700 -0.283 0.000 0.927 105 I N 4.006 124.499 120.570 -0.129 0.000 2.396 105 I HA 0.253 4.423 4.170 0.000 0.000 0.292 105 I C 0.627 176.705 176.117 -0.064 0.000 0.999 105 I CA -0.554 60.719 61.300 -0.044 0.000 1.310 105 I CB 0.391 38.401 38.000 0.018 0.000 1.404 105 I HN 0.181 nan 8.210 nan 0.000 0.496 106 F N 2.768 122.782 119.950 0.106 0.000 2.389 106 F HA 0.077 4.604 4.527 0.001 0.000 0.337 106 F C 1.955 177.839 175.800 0.140 0.000 1.112 106 F CA -0.093 58.012 58.000 0.175 0.000 1.192 106 F CB 1.188 40.337 39.000 0.248 0.000 1.185 106 F HN 0.610 nan 8.300 nan 0.000 0.552 107 T N -1.188 113.590 114.554 0.374 0.000 2.929 107 T HA -0.028 4.323 4.350 0.000 0.000 0.271 107 T C 0.364 175.095 174.700 0.051 0.000 1.085 107 T CA 0.899 63.111 62.100 0.187 0.000 1.125 107 T CB -0.275 68.706 68.868 0.188 0.000 0.874 107 T HN 0.454 nan 8.240 nan 0.000 0.494 108 K N 0.151 120.549 120.400 -0.003 0.000 2.464 108 K HA 0.326 4.646 4.320 0.000 0.000 0.253 108 K C -0.336 176.220 176.600 -0.072 0.000 0.933 108 K CA -0.773 55.362 56.287 -0.255 0.000 0.801 108 K CB 2.142 34.138 32.500 -0.841 0.000 1.271 108 K HN -0.272 nan 8.250 nan 0.000 0.430 109 D N 0.540 120.910 120.400 -0.049 0.000 2.144 109 D HA -0.060 4.580 4.640 0.000 0.000 0.199 109 D C 0.092 176.385 176.300 -0.011 0.000 0.984 109 D CA 1.297 55.300 54.000 0.005 0.000 0.834 109 D CB 0.437 41.235 40.800 -0.004 0.000 0.955 109 D HN 0.133 nan 8.370 nan 0.000 0.465 110 V N -0.148 119.722 119.914 -0.074 0.000 2.888 110 V HA 0.311 4.431 4.120 0.000 0.000 0.309 110 V C -1.058 174.973 176.094 -0.104 0.000 1.114 110 V CA -0.928 61.358 62.300 -0.024 0.000 0.940 110 V CB 2.071 33.876 31.823 -0.030 0.000 1.021 110 V HN -0.087 nan 8.190 nan 0.000 0.426 111 Y N 1.312 121.554 120.300 -0.095 0.000 2.446 111 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 111 Y C 0.672 176.517 175.900 -0.092 0.000 1.055 111 Y CA -0.744 57.303 58.100 -0.088 0.000 1.101 111 Y CB 2.416 40.809 38.460 -0.113 0.000 1.221 111 Y HN 0.711 nan 8.280 nan 0.000 0.460 112 T N -0.261 114.329 114.554 0.060 0.000 2.887 112 T HA 0.958 5.308 4.350 0.000 0.000 0.288 112 T C -0.632 174.065 174.700 -0.006 0.000 1.021 112 T CA -0.698 61.406 62.100 0.007 0.000 1.000 112 T CB 1.856 70.718 68.868 -0.009 0.000 1.034 112 T HN 0.927 nan 8.240 nan 0.000 0.467 113 A N 1.771 124.565 122.820 -0.043 0.000 2.599 113 A HA 0.948 5.268 4.320 0.000 0.000 0.290 113 A C -0.188 177.358 177.584 -0.062 0.000 1.101 113 A CA -0.710 51.286 52.037 -0.068 0.000 0.674 113 A CB 1.236 20.147 19.000 -0.148 0.000 1.277 113 A HN 1.542 nan 8.150 nan 0.000 0.419 114 T N -2.319 112.203 114.554 -0.053 0.000 2.901 114 T HA 0.802 5.152 4.350 0.000 0.000 0.293 114 T C -1.104 173.582 174.700 -0.024 0.000 1.084 114 T CA -0.590 61.496 62.100 -0.023 0.000 1.008 114 T CB 1.359 70.229 68.868 0.003 0.000 1.170 114 T HN 2.118 nan 8.240 nan 0.000 0.509 115 V N 1.503 121.425 119.914 0.012 0.000 2.852 115 V HA 0.555 4.675 4.120 0.000 0.000 0.300 115 V C -2.958 173.161 176.094 0.042 0.000 1.205 115 V CA -2.139 60.180 62.300 0.031 0.000 0.940 115 V CB 2.353 34.207 31.823 0.051 0.000 1.047 115 V HN 0.859 nan 8.190 nan 0.000 0.429 116 P HA 0.105 nan 4.420 nan 0.000 0.264 116 P C 0.640 177.957 177.300 0.028 0.000 1.179 116 P CA 0.489 63.608 63.100 0.032 0.000 0.763 116 P CB 0.527 32.245 31.700 0.030 0.000 0.806 117 E N 1.608 121.823 120.200 0.026 0.000 2.110 117 E HA -0.138 4.212 4.350 0.000 0.000 0.193 117 E C 0.911 177.516 176.600 0.008 0.000 0.988 117 E CA 1.051 57.464 56.400 0.021 0.000 0.804 117 E CB -0.042 29.673 29.700 0.025 0.000 0.745 117 E HN 0.418 nan 8.360 nan 0.000 0.458 118 M N 0.600 120.206 119.600 0.009 0.000 2.866 118 M HA 0.236 4.717 4.480 0.000 0.000 0.319 118 M C -0.689 175.614 176.300 0.005 0.000 1.244 118 M CA -0.222 55.081 55.300 0.005 0.000 0.974 118 M CB 0.410 33.014 32.600 0.007 0.000 1.291 118 M HN -0.143 nan 8.290 nan 0.000 0.513 119 A N 0.815 123.638 122.820 0.005 0.000 2.409 119 A HA 0.249 4.569 4.320 0.000 0.000 0.262 119 A C -0.359 177.227 177.584 0.004 0.000 1.113 119 A CA -0.258 51.787 52.037 0.012 0.000 0.790 119 A CB 0.063 19.078 19.000 0.025 0.000 1.046 119 A HN 0.430 nan 8.150 nan 0.000 0.496 120 D N 1.481 121.887 120.400 0.010 0.000 2.472 120 D HA 0.147 4.788 4.640 0.000 0.000 0.248 120 D C 0.573 176.876 176.300 0.006 0.000 1.174 120 D CA 0.670 54.673 54.000 0.006 0.000 0.883 120 D CB 0.629 41.435 40.800 0.010 0.000 1.149 120 D HN 0.422 nan 8.370 nan 0.000 0.488 121 V N 3.923 123.832 119.914 -0.008 0.000 2.800 121 V HA 0.143 4.263 4.120 0.000 0.000 0.299 121 V C 1.284 177.382 176.094 0.007 0.000 1.151 121 V CA 1.664 63.956 62.300 -0.014 0.000 1.297 121 V CB -0.343 31.465 31.823 -0.025 0.000 0.835 121 V HN 0.907 nan 8.190 nan 0.000 0.484 122 G N 3.209 112.021 108.800 0.020 0.000 2.143 122 G HA2 -0.182 3.778 3.960 0.000 0.000 0.175 122 G HA3 -0.182 3.778 3.960 0.000 0.000 0.175 122 G C 0.038 174.979 174.900 0.068 0.000 1.004 122 G CA -0.002 45.123 45.100 0.042 0.000 0.671 122 G HN 1.234 nan 8.290 nan 0.000 0.512 123 T N 1.345 115.942 114.554 0.072 0.000 2.832 123 T HA 0.447 4.797 4.350 0.000 0.000 0.296 123 T C 0.267 175.044 174.700 0.128 0.000 0.968 123 T CA -0.264 61.896 62.100 0.101 0.000 1.107 123 T CB 1.326 70.243 68.868 0.081 0.000 0.916 123 T HN 0.608 nan 8.240 nan 0.000 0.517 124 F N 4.147 124.107 119.950 0.016 0.000 2.623 124 F HA 0.113 4.640 4.527 0.000 0.000 0.383 124 F C 0.813 176.612 175.800 -0.002 0.000 1.077 124 F CA 0.168 58.169 58.000 0.001 0.000 1.268 124 F CB 0.322 39.317 39.000 -0.008 0.000 1.053 124 F HN 0.340 nan 8.300 nan 0.000 0.571 125 V N 5.733 125.154 119.914 -0.823 0.000 2.721 125 V HA 0.272 4.392 4.120 0.000 0.000 0.236 125 V C 0.121 175.567 176.094 -1.081 0.000 1.116 125 V CA 0.759 62.634 62.300 -0.709 0.000 1.148 125 V CB 0.552 32.085 31.823 -0.484 0.000 0.886 125 V HN 0.676 nan 8.190 nan 0.000 0.490 126 V N -0.645 118.526 119.914 -1.238 0.000 3.300 126 V HA 0.446 4.567 4.120 0.000 0.000 0.289 126 V C -2.139 173.677 176.094 -0.463 0.000 1.533 126 V CA -0.496 61.347 62.300 -0.762 0.000 1.059 126 V CB 2.343 33.951 31.823 -0.358 0.000 1.161 126 V HN 0.495 nan 8.190 nan 0.000 0.462 127 Q N 2.255 122.005 119.800 -0.084 0.000 2.347 127 Q HA 0.613 4.953 4.340 0.000 0.000 0.265 127 Q C -0.960 174.934 176.000 -0.177 0.000 1.024 127 Q CA -0.527 55.240 55.803 -0.061 0.000 0.731 127 Q CB 1.893 30.717 28.738 0.144 0.000 1.245 127 Q HN 1.051 nan 8.270 nan 0.000 0.472 128 V N 1.433 121.094 119.914 -0.422 0.000 2.881 128 V HA 0.688 4.808 4.120 0.000 0.000 0.303 128 V C -0.327 175.712 176.094 -0.093 0.000 1.070 128 V CA -0.029 61.945 62.300 -0.544 0.000 1.074 128 V CB 1.461 32.827 31.823 -0.762 0.000 1.012 128 V HN 0.752 nan 8.190 nan 0.000 0.482 129 T N 2.890 117.626 114.554 0.303 0.000 2.921 129 T HA 0.773 5.123 4.350 0.000 0.000 0.297 129 T C -0.332 174.589 174.700 0.368 0.000 1.013 129 T CA 0.096 62.399 62.100 0.338 0.000 0.990 129 T CB 1.468 70.475 68.868 0.232 0.000 1.023 129 T HN 1.363 nan 8.240 nan 0.000 0.447 130 A N 2.628 125.500 122.820 0.087 0.000 2.331 130 A HA 0.829 5.149 4.320 0.000 0.000 0.320 130 A C 0.367 177.861 177.584 -0.151 0.000 1.138 130 A CA -0.856 50.970 52.037 -0.352 0.000 0.790 130 A CB 0.662 19.013 19.000 -1.083 0.000 1.206 130 A HN 0.852 nan 8.150 nan 0.000 0.470 131 T N -0.429 114.065 114.554 -0.100 0.000 2.902 131 T HA 0.599 4.949 4.350 0.000 0.000 0.283 131 T C -0.875 173.774 174.700 -0.085 0.000 1.009 131 T CA -0.640 61.423 62.100 -0.061 0.000 1.051 131 T CB 1.650 70.510 68.868 -0.014 0.000 0.999 131 T HN 0.519 nan 8.240 nan 0.000 0.474 132 D N 0.989 121.346 120.400 -0.073 0.000 2.408 132 D HA 0.467 5.107 4.640 0.000 0.000 0.243 132 D C 0.993 177.271 176.300 -0.037 0.000 1.075 132 D CA -0.729 53.231 54.000 -0.066 0.000 0.832 132 D CB 1.849 42.601 40.800 -0.080 0.000 1.162 132 D HN 0.629 nan 8.370 nan 0.000 0.515 133 A N 4.312 127.117 122.820 -0.025 0.000 2.019 133 A HA -0.093 4.227 4.320 0.000 0.000 0.219 133 A C 0.913 178.494 177.584 -0.005 0.000 1.164 133 A CA 0.820 52.850 52.037 -0.011 0.000 0.644 133 A CB -0.175 18.822 19.000 -0.004 0.000 0.805 133 A HN 0.619 nan 8.150 nan 0.000 0.449 134 D N 0.449 120.846 120.400 -0.005 0.000 2.335 134 D HA 0.087 4.727 4.640 0.000 0.000 0.236 134 D C -0.348 175.954 176.300 0.004 0.000 1.297 134 D CA 0.164 54.168 54.000 0.007 0.000 0.906 134 D CB 0.204 41.008 40.800 0.006 0.000 1.164 134 D HN 0.204 nan 8.370 nan 0.000 0.469 135 D N 0.042 120.454 120.400 0.020 0.000 2.343 135 D HA 0.081 4.721 4.640 0.000 0.000 0.255 135 D C -1.568 174.721 176.300 -0.017 0.000 1.187 135 D CA -1.619 52.388 54.000 0.012 0.000 0.875 135 D CB 1.117 41.951 40.800 0.057 0.000 1.136 135 D HN 0.001 nan 8.370 nan 0.000 0.469 136 P HA -0.008 nan 4.420 nan 0.000 0.245 136 P C 0.869 178.089 177.300 -0.133 0.000 1.206 136 P CA 0.334 63.392 63.100 -0.070 0.000 0.781 136 P CB 0.352 32.015 31.700 -0.063 0.000 0.994 137 T N -1.117 113.307 114.554 -0.217 0.000 2.821 137 T HA -0.087 4.263 4.350 0.000 0.000 0.267 137 T C 0.246 174.528 174.700 -0.696 0.000 1.046 137 T CA 1.497 63.296 62.100 -0.501 0.000 1.139 137 T CB -0.503 67.956 68.868 -0.681 0.000 0.871 137 T HN 0.119 nan 8.240 nan 0.000 0.454 138 Y N 0.146 120.413 120.300 -0.055 0.000 2.391 138 Y HA 0.555 5.105 4.550 0.000 0.000 0.341 138 Y C 0.959 176.827 175.900 -0.053 0.000 0.965 138 Y CA -0.939 57.121 58.100 -0.066 0.000 1.067 138 Y CB 1.361 39.759 38.460 -0.104 0.000 1.199 138 Y HN 0.352 nan 8.280 nan 0.000 0.450 139 G N 2.273 111.131 108.800 0.097 0.000 2.641 139 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 139 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 139 G C 0.205 175.113 174.900 0.014 0.000 1.315 139 G CA 0.368 45.494 45.100 0.044 0.000 0.907 139 G HN 0.860 nan 8.290 nan 0.000 0.572 140 N N 0.003 118.705 118.700 0.004 0.000 2.280 140 N HA 0.209 4.950 4.740 0.000 0.000 0.192 140 N C 2.191 177.690 175.510 -0.018 0.000 1.109 140 N CA 0.527 53.570 53.050 -0.011 0.000 0.855 140 N CB 0.238 38.717 38.487 -0.013 0.000 0.974 140 N HN 0.391 nan 8.380 nan 0.000 0.482 141 S N 0.746 116.442 115.700 -0.006 0.000 2.413 141 S HA -0.214 4.256 4.470 0.000 0.000 0.237 141 S C 1.517 176.102 174.600 -0.025 0.000 1.044 141 S CA 1.527 59.722 58.200 -0.008 0.000 1.024 141 S CB -0.071 63.135 63.200 0.009 0.000 0.829 141 S HN 0.537 nan 8.310 nan 0.000 0.475 142 A N 0.228 123.029 122.820 -0.032 0.000 2.610 142 A HA 0.367 4.687 4.320 0.000 0.000 0.291 142 A C 0.297 177.844 177.584 -0.060 0.000 1.116 142 A CA -0.506 51.502 52.037 -0.048 0.000 0.963 142 A CB 0.151 19.128 19.000 -0.039 0.000 1.220 142 A HN 0.314 nan 8.150 nan 0.000 0.530 143 K N 1.038 121.403 120.400 -0.058 0.000 2.285 143 K HA 0.469 4.789 4.320 0.000 0.000 0.286 143 K C -1.159 175.378 176.600 -0.105 0.000 1.072 143 K CA -0.062 56.187 56.287 -0.064 0.000 0.913 143 K CB 0.768 33.242 32.500 -0.043 0.000 1.067 143 K HN -0.004 nan 8.250 nan 0.000 0.479 144 V N 5.482 125.308 119.914 -0.147 0.000 2.394 144 V HA 0.273 4.393 4.120 0.000 0.000 0.282 144 V C -0.557 175.353 176.094 -0.308 0.000 1.031 144 V CA -0.832 61.296 62.300 -0.286 0.000 0.881 144 V CB 1.589 33.156 31.823 -0.425 0.000 0.982 144 V HN 0.581 nan 8.190 nan 0.000 0.451 145 V N 6.020 125.757 119.914 -0.296 0.000 2.384 145 V HA 0.447 4.568 4.120 0.000 0.000 0.287 145 V C -0.805 175.162 176.094 -0.211 0.000 1.020 145 V CA -0.761 61.435 62.300 -0.173 0.000 0.850 145 V CB 1.403 33.190 31.823 -0.062 0.000 0.987 145 V HN 0.723 nan 8.190 nan 0.000 0.436 146 Y N 2.784 123.106 120.300 0.036 0.000 2.310 146 Y HA 0.625 5.175 4.550 0.000 0.000 0.326 146 Y C 0.749 176.683 175.900 0.056 0.000 1.151 146 Y CA -0.176 57.966 58.100 0.071 0.000 1.195 146 Y CB 1.871 40.380 38.460 0.082 0.000 1.210 146 Y HN 0.694 nan 8.280 nan 0.000 0.483 147 S N 2.626 118.457 115.700 0.218 0.000 2.533 147 S HA 0.507 4.977 4.470 0.000 0.000 0.271 147 S C -1.325 173.344 174.600 0.114 0.000 1.143 147 S CA -0.953 57.325 58.200 0.131 0.000 0.891 147 S CB 1.259 64.511 63.200 0.086 0.000 1.105 147 S HN 0.707 nan 8.310 nan 0.000 0.468 148 I N 3.497 124.116 120.570 0.082 0.000 2.337 148 I HA 0.283 4.453 4.170 0.000 0.000 0.291 148 I C -0.099 176.053 176.117 0.058 0.000 1.046 148 I CA -0.885 60.454 61.300 0.065 0.000 1.324 148 I CB 0.595 38.634 38.000 0.064 0.000 1.409 148 I HN 0.772 nan 8.210 nan 0.000 0.494 149 L N 6.877 128.132 121.223 0.053 0.000 2.253 149 L HA 0.228 4.569 4.340 0.000 0.000 0.205 149 L C 0.527 177.426 176.870 0.048 0.000 1.078 149 L CA 1.235 56.103 54.840 0.048 0.000 0.805 149 L CB -0.429 41.657 42.059 0.046 0.000 0.963 149 L HN 0.592 nan 8.230 nan 0.000 0.459 150 Q N -1.430 118.402 119.800 0.055 0.000 2.421 150 Q HA 0.554 4.894 4.340 0.000 0.000 0.280 150 Q C 0.015 176.084 176.000 0.115 0.000 1.085 150 Q CA -0.204 55.643 55.803 0.073 0.000 0.807 150 Q CB 1.921 30.696 28.738 0.062 0.000 1.405 150 Q HN 0.150 nan 8.270 nan 0.000 0.419 151 G N 1.578 110.477 108.800 0.165 0.000 2.248 151 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 151 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 151 G C -0.007 175.046 174.900 0.256 0.000 1.082 151 G CA 0.345 45.619 45.100 0.290 0.000 0.863 151 G HN 0.541 nan 8.290 nan 0.000 0.495 152 Q N -0.727 119.144 119.800 0.118 0.000 2.198 152 Q HA 0.269 4.609 4.340 0.000 0.000 0.209 152 Q C -0.353 175.601 176.000 -0.077 0.000 0.848 152 Q CA 0.103 55.931 55.803 0.042 0.000 0.974 152 Q CB 0.154 28.911 28.738 0.032 0.000 1.115 152 Q HN 0.491 nan 8.270 nan 0.000 0.494 153 P HA -0.001 nan 4.420 nan 0.000 0.228 153 P C 0.402 177.405 177.300 -0.495 0.000 1.166 153 P CA 0.861 63.705 63.100 -0.426 0.000 0.812 153 P CB 0.155 31.438 31.700 -0.695 0.000 0.857 154 Y N -1.435 118.729 120.300 -0.227 0.000 2.436 154 Y HA 0.234 4.784 4.550 0.000 0.000 0.288 154 Y C 1.005 176.355 175.900 -0.916 0.000 1.112 154 Y CA 0.049 57.771 58.100 -0.631 0.000 1.220 154 Y CB -0.003 37.937 38.460 -0.867 0.000 1.073 154 Y HN -0.212 nan 8.280 nan 0.000 0.552 155 F N -1.111 118.856 119.950 0.027 0.000 2.620 155 F HA 0.528 5.055 4.527 0.000 0.000 0.320 155 F C -0.043 175.742 175.800 -0.025 0.000 1.069 155 F CA -1.314 56.674 58.000 -0.019 0.000 0.953 155 F CB 1.796 40.774 39.000 -0.036 0.000 1.322 155 F HN -0.355 nan 8.300 nan 0.000 0.479 156 S N 0.350 116.158 115.700 0.179 0.000 2.632 156 S HA 0.879 5.349 4.470 0.000 0.000 0.289 156 S C -1.790 172.849 174.600 0.065 0.000 1.115 156 S CA -0.741 57.513 58.200 0.090 0.000 0.889 156 S CB 1.955 65.186 63.200 0.052 0.000 1.116 156 S HN 0.742 nan 8.310 nan 0.000 0.486 157 V N 0.965 120.906 119.914 0.044 0.000 2.789 157 V HA 0.520 4.641 4.120 0.000 0.000 0.311 157 V C -0.944 175.173 176.094 0.038 0.000 1.073 157 V CA -0.680 61.629 62.300 0.016 0.000 0.921 157 V CB 1.885 33.711 31.823 0.004 0.000 1.009 157 V HN 1.076 nan 8.190 nan 0.000 0.426 158 E N 3.310 123.523 120.200 0.022 0.000 2.338 158 E HA 0.250 4.601 4.350 0.000 0.000 0.272 158 E C 0.634 177.296 176.600 0.104 0.000 1.029 158 E CA -0.093 56.336 56.400 0.049 0.000 0.872 158 E CB 1.512 31.233 29.700 0.036 0.000 1.015 158 E HN 0.768 nan 8.360 nan 0.000 0.417 159 S N 2.827 118.600 115.700 0.123 0.000 2.343 159 S HA -0.176 4.294 4.470 0.000 0.000 0.219 159 S C 0.913 175.670 174.600 0.263 0.000 1.033 159 S CA 1.404 59.707 58.200 0.172 0.000 1.014 159 S CB -0.072 63.186 63.200 0.097 0.000 0.915 159 S HN 0.481 nan 8.310 nan 0.000 0.435 160 E N 0.588 120.897 120.200 0.181 0.000 2.394 160 E HA 0.190 4.541 4.350 0.000 0.000 0.191 160 E C 0.766 177.492 176.600 0.209 0.000 1.044 160 E CA 0.225 56.734 56.400 0.182 0.000 0.939 160 E CB 0.217 29.971 29.700 0.090 0.000 1.089 160 E HN 0.523 nan 8.360 nan 0.000 0.456 161 T N -3.673 111.003 114.554 0.203 0.000 3.336 161 T HA 0.273 4.623 4.350 0.000 0.000 0.273 161 T C 1.573 176.119 174.700 -0.256 0.000 0.932 161 T CA -0.182 61.940 62.100 0.037 0.000 0.995 161 T CB 0.561 69.441 68.868 0.020 0.000 1.213 161 T HN 0.169 nan 8.240 nan 0.000 0.502 162 G N 2.167 110.686 108.800 -0.468 0.000 2.136 162 G HA2 -0.215 3.746 3.960 0.000 0.000 0.242 162 G HA3 -0.215 3.746 3.960 0.000 0.000 0.242 162 G C 0.001 174.668 174.900 -0.389 0.000 0.989 162 G CA -0.010 44.566 45.100 -0.872 0.000 0.682 162 G HN 0.638 nan 8.290 nan 0.000 0.522 163 I N 1.160 121.626 120.570 -0.172 0.000 2.379 163 I HA 0.294 4.464 4.170 0.000 0.000 0.290 163 I C 0.955 177.015 176.117 -0.095 0.000 1.063 163 I CA -0.371 60.896 61.300 -0.055 0.000 1.351 163 I CB 0.695 38.756 38.000 0.101 0.000 1.410 163 I HN 0.031 nan 8.210 nan 0.000 0.505 164 I N 7.976 128.426 120.570 -0.200 0.000 2.352 164 I HA 0.212 4.382 4.170 0.000 0.000 0.290 164 I C 0.225 176.246 176.117 -0.160 0.000 1.036 164 I CA -0.112 61.069 61.300 -0.198 0.000 1.336 164 I CB 0.377 38.182 38.000 -0.324 0.000 1.407 164 I HN 0.554 nan 8.210 nan 0.000 0.497 165 K N 3.690 124.090 120.400 -0.001 0.000 2.295 165 K HA 0.512 4.832 4.320 0.000 0.000 0.239 165 K C -0.186 176.547 176.600 0.223 0.000 0.991 165 K CA -0.859 55.472 56.287 0.073 0.000 0.845 165 K CB 1.840 34.386 32.500 0.076 0.000 1.197 165 K HN 0.618 nan 8.250 nan 0.000 0.441 166 T N -1.869 112.798 114.554 0.189 0.000 2.860 166 T HA 0.356 4.707 4.350 0.000 0.000 0.299 166 T C 0.663 175.352 174.700 -0.019 0.000 1.045 166 T CA -0.409 61.747 62.100 0.094 0.000 1.071 166 T CB 1.289 70.165 68.868 0.014 0.000 0.985 166 T HN 0.636 nan 8.240 nan 0.000 0.537 167 A N 1.227 123.958 122.820 -0.148 0.000 2.606 167 A HA 0.534 4.854 4.320 0.000 0.000 0.230 167 A C 0.337 177.844 177.584 -0.129 0.000 1.279 167 A CA -0.383 51.587 52.037 -0.112 0.000 1.010 167 A CB 0.369 19.306 19.000 -0.104 0.000 1.271 167 A HN 0.721 nan 8.150 nan 0.000 0.584 168 L N -0.588 120.537 121.223 -0.163 0.000 2.301 168 L HA 0.396 4.737 4.340 0.000 0.000 0.264 168 L C 0.923 177.742 176.870 -0.084 0.000 1.016 168 L CA -0.967 53.800 54.840 -0.120 0.000 0.821 168 L CB 1.628 43.614 42.059 -0.121 0.000 1.346 168 L HN 0.135 nan 8.230 nan 0.000 0.429 169 L N 0.554 121.744 121.223 -0.055 0.000 2.042 169 L HA -0.065 4.275 4.340 0.000 0.000 0.210 169 L C 0.943 177.794 176.870 -0.032 0.000 1.076 169 L CA 1.673 56.492 54.840 -0.035 0.000 0.749 169 L CB -0.528 41.517 42.059 -0.023 0.000 0.893 169 L HN 0.610 nan 8.230 nan 0.000 0.432 177 E N 1.126 121.254 120.200 -0.120 0.000 2.216 177 E HA 0.067 4.417 4.350 0.000 0.000 0.192 177 E C 0.163 176.732 176.600 -0.052 0.000 0.973 177 E CA 0.543 56.907 56.400 -0.059 0.000 0.851 177 E CB 0.572 30.241 29.700 -0.052 0.000 0.804 177 E HN 0.483 nan 8.360 nan 0.000 0.477 178 Q N -0.814 118.891 119.800 -0.157 0.000 2.353 178 Q HA 0.429 4.770 4.340 0.000 0.000 0.275 178 Q C -1.806 174.045 176.000 -0.249 0.000 1.029 178 Q CA -0.733 55.014 55.803 -0.094 0.000 0.848 178 Q CB 1.467 30.170 28.738 -0.059 0.000 1.390 178 Q HN 0.105 nan 8.270 nan 0.000 0.401 179 Y N 0.840 121.123 120.300 -0.029 0.000 2.429 179 Y HA 0.384 4.934 4.550 0.000 0.000 0.342 179 Y C -0.451 175.437 175.900 -0.019 0.000 1.004 179 Y CA -0.585 57.514 58.100 -0.002 0.000 1.075 179 Y CB 2.301 40.834 38.460 0.121 0.000 1.214 179 Y HN 0.483 nan 8.280 nan 0.000 0.455 180 Q N 3.178 123.063 119.800 0.141 0.000 2.341 180 Q HA 0.636 4.977 4.340 0.000 0.000 0.268 180 Q C -1.540 174.508 176.000 0.081 0.000 1.013 180 Q CA -0.894 54.945 55.803 0.060 0.000 0.798 180 Q CB 1.566 30.319 28.738 0.025 0.000 1.253 180 Q HN 0.658 nan 8.270 nan 0.000 0.457 181 V N 1.041 120.960 119.914 0.009 0.000 2.667 181 V HA 0.755 4.875 4.120 0.000 0.000 0.308 181 V C -0.680 175.392 176.094 -0.037 0.000 1.048 181 V CA -0.697 61.608 62.300 0.009 0.000 0.928 181 V CB 1.903 33.712 31.823 -0.023 0.000 1.004 181 V HN 0.458 nan 8.190 nan 0.000 0.444 182 V N 5.720 125.625 119.914 -0.015 0.000 2.357 182 V HA 0.483 4.604 4.120 0.000 0.000 0.284 182 V C -0.167 175.904 176.094 -0.038 0.000 1.018 182 V CA -0.423 61.854 62.300 -0.039 0.000 0.841 182 V CB 1.091 32.911 31.823 -0.005 0.000 0.991 182 V HN 0.728 nan 8.190 nan 0.000 0.437 183 I N 4.400 124.906 120.570 -0.107 0.000 2.385 183 I HA 0.445 4.615 4.170 0.000 0.000 0.294 183 I C 0.139 176.302 176.117 0.077 0.000 0.988 183 I CA -0.152 61.128 61.300 -0.035 0.000 1.265 183 I CB 1.544 39.477 38.000 -0.111 0.000 1.388 183 I HN 0.699 nan 8.210 nan 0.000 0.480 184 Q N 3.939 123.866 119.800 0.212 0.000 2.306 184 Q HA 0.759 5.099 4.340 0.000 0.000 0.265 184 Q C -1.372 174.819 176.000 0.318 0.000 1.022 184 Q CA -0.800 55.168 55.803 0.275 0.000 0.853 184 Q CB 2.444 31.268 28.738 0.143 0.000 1.327 184 Q HN 0.791 nan 8.270 nan 0.000 0.449 185 A N 3.711 126.651 122.820 0.199 0.000 2.319 185 A HA 0.510 4.830 4.320 0.000 0.000 0.310 185 A C -1.247 176.237 177.584 -0.167 0.000 1.152 185 A CA -0.626 51.303 52.037 -0.180 0.000 0.783 185 A CB 1.112 19.763 19.000 -0.581 0.000 1.184 185 A HN 0.691 nan 8.150 nan 0.000 0.474 186 K N 1.999 122.297 120.400 -0.171 0.000 2.207 186 K HA 0.379 4.699 4.320 0.000 0.000 0.255 186 K C -0.688 175.833 176.600 -0.130 0.000 0.941 186 K CA -0.729 55.492 56.287 -0.110 0.000 0.825 186 K CB 1.111 33.578 32.500 -0.056 0.000 1.119 186 K HN 0.785 nan 8.250 nan 0.000 0.430 187 D N 1.983 122.326 120.400 -0.094 0.000 2.312 187 D HA -0.018 4.623 4.640 0.000 0.000 0.244 187 D C 0.801 177.067 176.300 -0.057 0.000 1.328 187 D CA 0.596 54.550 54.000 -0.076 0.000 0.965 187 D CB 0.323 41.093 40.800 -0.050 0.000 1.140 187 D HN 0.565 nan 8.370 nan 0.000 0.523 188 M N -0.435 119.140 119.600 -0.042 0.000 2.282 188 M HA -0.230 4.251 4.480 0.000 0.000 0.199 188 M C 1.234 177.518 176.300 -0.027 0.000 0.349 188 M CA 1.061 56.345 55.300 -0.027 0.000 0.416 188 M CB -2.682 29.907 32.600 -0.018 0.000 1.366 188 M HN 0.709 nan 8.290 nan 0.000 0.907 189 G N 0.477 109.255 108.800 -0.037 0.000 2.689 189 G HA2 -0.321 3.639 3.960 0.000 0.000 0.371 189 G HA3 -0.321 3.639 3.960 0.000 0.000 0.371 189 G C 0.653 175.540 174.900 -0.021 0.000 1.062 189 G CA 1.088 46.169 45.100 -0.032 0.000 0.873 189 G HN 1.358 nan 8.290 nan 0.000 0.697 190 G N 0.111 108.904 108.800 -0.012 0.000 3.714 190 G HA2 0.548 4.508 3.960 0.000 0.000 0.276 190 G HA3 0.548 4.508 3.960 0.000 0.000 0.276 190 G C -0.097 174.800 174.900 -0.004 0.000 1.058 190 G CA 0.259 45.355 45.100 -0.006 0.000 1.700 190 G HN 0.660 nan 8.290 nan 0.000 0.605 191 Q N 0.357 120.153 119.800 -0.007 0.000 2.309 191 Q HA 0.296 4.636 4.340 0.000 0.000 0.273 191 Q C -0.500 175.498 176.000 -0.004 0.000 1.040 191 Q CA -0.774 55.026 55.803 -0.004 0.000 0.834 191 Q CB 2.826 31.561 28.738 -0.005 0.000 1.345 191 Q HN 0.469 nan 8.270 nan 0.000 0.414 192 M N 1.579 121.179 119.600 -0.001 0.000 2.246 192 M HA 0.329 4.809 4.480 0.000 0.000 0.350 192 M C 0.497 176.797 176.300 -0.000 0.000 1.406 192 M CA 1.730 57.030 55.300 0.000 0.000 1.089 192 M CB -0.104 32.498 32.600 0.002 0.000 1.782 192 M HN 0.964 nan 8.290 nan 0.000 0.457 193 G N 2.926 111.726 108.800 -0.000 0.000 2.227 193 G HA2 -0.147 3.813 3.960 0.000 0.000 0.168 193 G HA3 -0.147 3.813 3.960 0.000 0.000 0.168 193 G C 0.246 175.144 174.900 -0.003 0.000 1.006 193 G CA -0.328 44.772 45.100 0.000 0.000 0.684 193 G HN 1.116 nan 8.290 nan 0.000 0.489 194 G N 0.295 109.090 108.800 -0.008 0.000 2.414 194 G HA2 0.479 4.439 3.960 0.000 0.000 0.236 194 G HA3 0.479 4.439 3.960 0.000 0.000 0.236 194 G C 0.543 175.435 174.900 -0.014 0.000 1.293 194 G CA -0.076 45.014 45.100 -0.016 0.000 0.869 194 G HN 0.660 nan 8.290 nan 0.000 0.556 195 L N 1.216 122.428 121.223 -0.018 0.000 2.436 195 L HA 0.458 4.798 4.340 0.000 0.000 0.265 195 L C 0.878 177.732 176.870 -0.026 0.000 1.168 195 L CA -0.193 54.638 54.840 -0.015 0.000 0.815 195 L CB 1.119 43.169 42.059 -0.014 0.000 1.109 195 L HN 0.705 nan 8.230 nan 0.000 0.462 196 S N 0.305 115.998 115.700 -0.012 0.000 2.588 196 S HA 0.898 5.369 4.470 0.000 0.000 0.275 196 S C -0.557 174.055 174.600 0.020 0.000 1.130 196 S CA -0.545 57.650 58.200 -0.009 0.000 0.855 196 S CB 2.049 65.256 63.200 0.012 0.000 1.116 196 S HN 0.801 nan 8.310 nan 0.000 0.472 197 G N 0.213 109.040 108.800 0.044 0.000 2.605 197 G HA2 0.793 4.753 3.960 0.000 0.000 0.296 197 G HA3 0.793 4.753 3.960 0.000 0.000 0.296 197 G C -0.769 174.332 174.900 0.336 0.000 1.304 197 G CA -0.467 44.719 45.100 0.145 0.000 0.941 197 G HN 1.263 nan 8.290 nan 0.000 0.475 198 T N -2.740 112.033 114.554 0.365 0.000 2.901 198 T HA 0.815 5.166 4.350 0.000 0.000 0.293 198 T C -0.562 174.191 174.700 0.088 0.000 1.084 198 T CA -0.762 61.507 62.100 0.282 0.000 1.008 198 T CB 2.189 71.128 68.868 0.119 0.000 1.170 198 T HN 0.853 nan 8.240 nan 0.000 0.509 199 T N -0.089 114.296 114.554 -0.281 0.000 2.816 199 T HA 0.674 5.024 4.350 0.000 0.000 0.299 199 T C -1.406 173.164 174.700 -0.218 0.000 1.230 199 T CA -0.474 61.423 62.100 -0.338 0.000 1.007 199 T CB 1.798 70.207 68.868 -0.765 0.000 1.289 199 T HN 0.912 nan 8.240 nan 0.000 0.508 200 T N 1.827 116.318 114.554 -0.106 0.000 2.829 200 T HA 0.652 5.002 4.350 0.000 0.000 0.280 200 T C -0.874 173.801 174.700 -0.041 0.000 0.999 200 T CA -0.558 61.501 62.100 -0.070 0.000 0.983 200 T CB 1.444 70.294 68.868 -0.031 0.000 0.968 200 T HN 0.451 nan 8.240 nan 0.000 0.446 201 V N 3.485 123.349 119.914 -0.083 0.000 2.350 201 V HA 0.351 4.472 4.120 0.000 0.000 0.285 201 V C -0.094 175.949 176.094 -0.084 0.000 1.014 201 V CA -1.049 61.199 62.300 -0.086 0.000 0.831 201 V CB 1.094 32.791 31.823 -0.209 0.000 1.000 201 V HN 0.835 nan 8.190 nan 0.000 0.433 202 N N 4.651 123.323 118.700 -0.047 0.000 2.411 202 N HA 0.502 5.242 4.740 0.000 0.000 0.259 202 N C -0.776 174.695 175.510 -0.065 0.000 1.103 202 N CA -0.182 52.843 53.050 -0.042 0.000 0.954 202 N CB 0.819 39.292 38.487 -0.024 0.000 1.085 202 N HN 0.611 nan 8.380 nan 0.000 0.485 203 I N 2.174 122.704 120.570 -0.066 0.000 2.354 203 I HA 0.205 4.375 4.170 0.000 0.000 0.286 203 I C -0.232 175.910 176.117 0.041 0.000 1.007 203 I CA -0.616 60.636 61.300 -0.081 0.000 1.167 203 I CB 1.380 39.223 38.000 -0.261 0.000 1.320 203 I HN 0.335 nan 8.210 nan 0.000 0.458 204 T N 6.940 121.507 114.554 0.022 0.000 2.744 204 T HA 0.456 4.806 4.350 0.000 0.000 0.291 204 T C 0.143 174.883 174.700 0.066 0.000 0.957 204 T CA -0.565 61.563 62.100 0.047 0.000 1.002 204 T CB 0.780 69.657 68.868 0.015 0.000 0.919 204 T HN 0.297 nan 8.240 nan 0.000 0.468 205 L N 4.464 125.752 121.223 0.108 0.000 2.410 205 L HA 0.260 4.601 4.340 0.000 0.000 0.273 205 L C 1.445 178.347 176.870 0.054 0.000 1.144 205 L CA -0.467 54.429 54.840 0.095 0.000 0.863 205 L CB 0.158 42.294 42.059 0.130 0.000 1.140 205 L HN 0.784 nan 8.230 nan 0.000 0.463 206 T N -1.128 113.451 114.554 0.041 0.000 2.849 206 T HA 0.323 4.673 4.350 0.000 0.000 0.276 206 T C -0.044 174.672 174.700 0.028 0.000 0.971 206 T CA -1.024 61.093 62.100 0.029 0.000 0.949 206 T CB 1.386 70.269 68.868 0.025 0.000 1.093 206 T HN 0.360 nan 8.240 nan 0.000 0.545 207 D N 0.000 120.413 120.400 0.022 0.000 6.856 207 D HA 0.000 4.640 4.640 0.000 0.000 0.175 207 D CA 0.000 54.011 54.000 0.019 0.000 0.868 207 D CB 0.000 40.809 40.800 0.015 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683