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 1is6_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRAEVRNIPF KLGMYLTVGG VVNSNATRFS INVGESTDSI AMHMDHRFSY DATA SEQUENCE GADQNVLVLN SLVHNVGWQQ EERSKKFPFT KGDHFQTTIT FDTHTFYIQL DATA SEQUENCE SNGETVEFPN RNKDAAFNLI YLAGDARLTF VRLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.007 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 2 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 3 R N 0.888 121.392 120.500 0.007 0.000 2.738 3 R HA 0.706 5.049 4.340 0.005 0.000 0.275 3 R C -0.216 176.116 176.300 0.053 0.000 1.121 3 R CA -0.475 55.659 56.100 0.056 0.000 1.207 3 R CB 0.072 30.419 30.300 0.078 0.000 1.141 3 R HN 0.473 nan 8.270 nan 0.000 0.571 4 A N 1.289 124.161 122.820 0.087 0.000 2.320 4 A HA 0.298 4.621 4.320 0.005 0.000 0.287 4 A C -0.289 177.359 177.584 0.107 0.000 1.181 4 A CA -0.627 51.451 52.037 0.067 0.000 0.831 4 A CB 0.282 19.311 19.000 0.048 0.000 1.102 4 A HN 0.837 nan 8.150 nan 0.000 0.513 5 E N 0.953 121.201 120.200 0.081 0.000 2.383 5 E HA 0.631 4.984 4.350 0.005 0.000 0.275 5 E C -1.815 174.832 176.600 0.079 0.000 0.918 5 E CA -0.923 55.542 56.400 0.108 0.000 0.764 5 E CB 1.909 31.658 29.700 0.082 0.000 1.252 5 E HN 0.231 nan 8.360 nan 0.000 0.449 6 V N 1.615 121.586 119.914 0.095 0.000 2.407 6 V HA 0.513 4.636 4.120 0.005 0.000 0.291 6 V C -0.333 175.821 176.094 0.100 0.000 1.018 6 V CA -0.662 61.686 62.300 0.080 0.000 0.842 6 V CB 1.284 33.146 31.823 0.066 0.000 0.996 6 V HN 0.664 nan 8.190 nan 0.000 0.426 7 R N 3.776 124.325 120.500 0.083 0.000 2.561 7 R HA 0.468 4.811 4.340 0.005 0.000 0.297 7 R C 0.266 176.613 176.300 0.078 0.000 0.969 7 R CA -0.325 55.825 56.100 0.084 0.000 0.879 7 R CB 0.956 31.290 30.300 0.056 0.000 1.178 7 R HN 0.860 nan 8.270 nan 0.000 0.445 8 N N 2.324 121.079 118.700 0.091 0.000 2.741 8 N HA -0.198 4.545 4.740 0.005 0.000 0.250 8 N C -1.054 174.507 175.510 0.086 0.000 1.115 8 N CA 0.717 53.816 53.050 0.082 0.000 0.724 8 N CB -0.857 37.664 38.487 0.057 0.000 1.090 8 N HN 0.491 nan 8.380 nan 0.000 0.558 9 I N 0.795 121.430 120.570 0.107 0.000 2.371 9 I HA 0.295 4.468 4.170 0.005 0.000 0.282 9 I C -2.231 173.982 176.117 0.161 0.000 1.031 9 I CA -1.870 59.497 61.300 0.111 0.000 1.180 9 I CB 1.071 39.130 38.000 0.097 0.000 1.336 9 I HN -0.246 nan 8.210 nan 0.000 0.467 10 P HA -0.067 nan 4.420 nan 0.000 0.263 10 P C -0.619 176.876 177.300 0.325 0.000 1.195 10 P CA -0.006 63.216 63.100 0.203 0.000 0.762 10 P CB 0.157 31.935 31.700 0.131 0.000 0.799 11 F N 5.311 125.399 119.950 0.232 0.000 2.368 11 F HA 0.345 4.875 4.527 0.004 0.000 0.362 11 F C 0.142 176.193 175.800 0.419 0.000 1.137 11 F CA -1.206 56.993 58.000 0.331 0.000 1.161 11 F CB -0.052 39.204 39.000 0.426 0.000 1.265 11 F HN 0.134 nan 8.300 nan 0.000 0.530 12 K N 4.370 124.964 120.400 0.323 0.000 2.185 12 K HA 0.442 4.765 4.320 0.005 0.000 0.240 12 K C -1.051 175.372 176.600 -0.295 0.000 0.983 12 K CA -1.436 54.900 56.287 0.082 0.000 0.873 12 K CB 1.666 34.191 32.500 0.041 0.000 1.118 12 K HN 0.439 nan 8.250 nan 0.000 0.441 13 L N 1.809 122.774 121.223 -0.430 0.000 2.667 13 L HA -0.061 4.282 4.340 0.005 0.000 0.278 13 L C 1.160 177.749 176.870 -0.468 0.000 1.217 13 L CA 2.199 56.614 54.840 -0.709 0.000 0.935 13 L CB -0.498 41.364 42.059 -0.328 0.000 1.193 13 L HN 0.976 nan 8.230 nan 0.000 0.493 14 G N 2.826 111.298 108.800 -0.548 0.000 2.213 14 G HA2 -0.272 3.691 3.960 0.005 0.000 0.236 14 G HA3 -0.272 3.691 3.960 0.005 0.000 0.236 14 G C 0.458 175.252 174.900 -0.176 0.000 0.991 14 G CA 0.224 45.153 45.100 -0.285 0.000 0.629 14 G HN 0.506 nan 8.290 nan 0.000 0.517 15 M N -0.248 119.276 119.600 -0.128 0.000 2.267 15 M HA 0.669 5.152 4.480 0.005 0.000 0.303 15 M C -0.160 176.215 176.300 0.125 0.000 1.164 15 M CA -0.495 54.895 55.300 0.149 0.000 1.060 15 M CB 0.860 33.660 32.600 0.333 0.000 1.455 15 M HN 0.099 nan 8.290 nan 0.000 0.483 16 Y N 0.751 121.204 120.300 0.254 0.000 2.446 16 Y HA 0.608 5.160 4.550 0.004 0.000 0.345 16 Y C -0.866 175.070 175.900 0.060 0.000 0.984 16 Y CA -1.006 57.230 58.100 0.226 0.000 1.058 16 Y CB 1.600 40.145 38.460 0.142 0.000 1.220 16 Y HN 0.427 nan 8.280 nan 0.000 0.455 17 L N 2.549 123.825 121.223 0.088 0.000 2.325 17 L HA 0.730 5.073 4.340 0.005 0.000 0.281 17 L C -0.865 176.035 176.870 0.050 0.000 1.004 17 L CA -0.007 54.749 54.840 -0.141 0.000 0.823 17 L CB 1.550 43.269 42.059 -0.567 0.000 1.236 17 L HN 0.619 nan 8.230 nan 0.000 0.415 18 T N 5.142 119.733 114.554 0.063 0.000 2.812 18 T HA 0.681 5.034 4.350 0.005 0.000 0.282 18 T C -0.703 173.961 174.700 -0.060 0.000 0.990 18 T CA -0.435 61.719 62.100 0.089 0.000 0.960 18 T CB 1.426 70.412 68.868 0.197 0.000 0.948 18 T HN 0.558 nan 8.240 nan 0.000 0.438 19 V N 0.652 120.467 119.914 -0.165 0.000 2.769 19 V HA 1.075 5.198 4.120 0.005 0.000 0.312 19 V C 0.115 175.777 176.094 -0.720 0.000 1.061 19 V CA -0.850 61.201 62.300 -0.416 0.000 0.931 19 V CB 1.756 33.484 31.823 -0.159 0.000 1.010 19 V HN 0.975 nan 8.190 nan 0.000 0.433 20 G N 0.250 108.268 108.800 -1.305 0.000 2.563 20 G HA2 0.920 4.882 3.960 0.005 0.000 0.302 20 G HA3 0.920 4.882 3.960 0.005 0.000 0.302 20 G C -0.427 173.913 174.900 -0.932 0.000 1.301 20 G CA -0.301 44.093 45.100 -1.175 0.000 0.965 20 G HN 1.534 nan 8.290 nan 0.000 0.480 21 G N -1.693 106.424 108.800 -1.138 0.000 2.490 21 G HA2 0.613 4.576 3.960 0.005 0.000 0.308 21 G HA3 0.613 4.576 3.960 0.005 0.000 0.308 21 G C -1.971 172.454 174.900 -0.791 0.000 1.286 21 G CA -0.275 44.289 45.100 -0.894 0.000 0.825 21 G HN 1.215 nan 8.290 nan 0.000 0.479 22 V N 0.146 119.773 119.914 -0.477 0.000 2.638 22 V HA 0.539 4.662 4.120 0.005 0.000 0.306 22 V C 0.030 175.999 176.094 -0.208 0.000 1.052 22 V CA -0.764 61.306 62.300 -0.384 0.000 0.885 22 V CB 1.568 33.110 31.823 -0.468 0.000 0.999 22 V HN 0.678 nan 8.190 nan 0.000 0.424 23 V N 4.086 123.918 119.914 -0.136 0.000 2.555 23 V HA 0.182 4.305 4.120 0.005 0.000 0.286 23 V C 0.696 176.653 176.094 -0.228 0.000 1.044 23 V CA -0.370 61.781 62.300 -0.249 0.000 1.026 23 V CB 0.583 32.308 31.823 -0.163 0.000 0.981 23 V HN 0.931 nan 8.190 nan 0.000 0.480 24 N N 2.368 120.931 118.700 -0.229 0.000 2.416 24 N HA 0.098 4.841 4.740 0.005 0.000 0.246 24 N C 0.031 175.433 175.510 -0.180 0.000 1.260 24 N CA -0.332 52.617 53.050 -0.169 0.000 0.897 24 N CB 0.389 38.800 38.487 -0.126 0.000 1.110 24 N HN 0.701 nan 8.380 nan 0.000 0.439 25 S N 1.978 117.604 115.700 -0.124 0.000 2.562 25 S HA 0.046 4.519 4.470 0.005 0.000 0.281 25 S C 0.569 175.111 174.600 -0.098 0.000 1.333 25 S CA -0.498 57.639 58.200 -0.105 0.000 1.052 25 S CB 0.338 63.500 63.200 -0.063 0.000 0.884 25 S HN 0.704 nan 8.310 nan 0.000 0.506 26 N N -0.857 117.786 118.700 -0.096 0.000 2.782 26 N HA -0.170 4.573 4.740 0.005 0.000 0.251 26 N C 0.000 175.473 175.510 -0.062 0.000 1.101 26 N CA 0.900 53.914 53.050 -0.060 0.000 0.764 26 N CB -1.842 36.629 38.487 -0.028 0.000 1.122 26 N HN 0.836 nan 8.380 nan 0.000 0.561 27 A N -0.078 122.655 122.820 -0.145 0.000 2.531 27 A HA 0.284 4.607 4.320 0.005 0.000 0.236 27 A C 1.507 179.112 177.584 0.034 0.000 1.062 27 A CA 1.120 53.093 52.037 -0.106 0.000 0.760 27 A CB 0.349 19.179 19.000 -0.284 0.000 0.995 27 A HN 0.244 nan 8.150 nan 0.000 0.501 28 T N 1.262 115.894 114.554 0.129 0.000 2.925 28 T HA 0.172 4.525 4.350 0.005 0.000 0.245 28 T C 0.702 175.581 174.700 0.297 0.000 1.025 28 T CA 1.342 63.561 62.100 0.199 0.000 1.149 28 T CB -0.134 68.816 68.868 0.137 0.000 0.866 28 T HN 0.916 nan 8.240 nan 0.000 0.437 29 R N -0.168 120.481 120.500 0.249 0.000 2.709 29 R HA 0.488 4.831 4.340 0.005 0.000 0.270 29 R C -1.861 174.550 176.300 0.186 0.000 1.038 29 R CA -0.961 55.247 56.100 0.181 0.000 0.872 29 R CB 0.635 30.873 30.300 -0.103 0.000 1.259 29 R HN 0.279 nan 8.270 nan 0.000 0.473 30 F N -0.639 119.307 119.950 -0.007 0.000 2.645 30 F HA 0.819 5.349 4.527 0.005 0.000 0.310 30 F C -1.303 174.423 175.800 -0.122 0.000 1.102 30 F CA -0.725 57.223 58.000 -0.087 0.000 0.952 30 F CB 2.094 41.009 39.000 -0.142 0.000 1.326 30 F HN 0.844 nan 8.300 nan 0.000 0.456 31 S N 1.350 116.994 115.700 -0.093 0.000 2.599 31 S HA 0.853 5.326 4.470 0.005 0.000 0.287 31 S C -1.290 173.251 174.600 -0.097 0.000 1.105 31 S CA -0.809 57.244 58.200 -0.245 0.000 0.899 31 S CB 1.925 64.948 63.200 -0.295 0.000 1.100 31 S HN 0.772 nan 8.310 nan 0.000 0.482 32 I N 1.909 122.374 120.570 -0.175 0.000 2.474 32 I HA 0.469 4.642 4.170 0.005 0.000 0.294 32 I C -0.709 175.242 176.117 -0.277 0.000 1.005 32 I CA -0.705 60.512 61.300 -0.138 0.000 1.113 32 I CB 1.686 39.669 38.000 -0.029 0.000 1.289 32 I HN 0.609 nan 8.210 nan 0.000 0.436 33 N N 5.385 123.867 118.700 -0.363 0.000 2.295 33 N HA 0.474 5.216 4.740 0.005 0.000 0.293 33 N C -1.377 173.948 175.510 -0.308 0.000 1.040 33 N CA -0.407 52.388 53.050 -0.425 0.000 0.840 33 N CB 3.088 41.074 38.487 -0.836 0.000 1.468 33 N HN 0.135 nan 8.380 nan 0.000 0.478 34 V N 0.973 120.721 119.914 -0.277 0.000 2.444 34 V HA 0.880 5.003 4.120 0.005 0.000 0.294 34 V C 0.535 176.441 176.094 -0.314 0.000 1.022 34 V CA -0.288 61.868 62.300 -0.240 0.000 0.850 34 V CB 1.210 32.836 31.823 -0.329 0.000 0.992 34 V HN 0.940 nan 8.190 nan 0.000 0.426 35 G N 3.671 112.434 108.800 -0.061 0.000 2.562 35 G HA2 0.363 4.326 3.960 0.005 0.000 0.190 35 G HA3 0.363 4.326 3.960 0.005 0.000 0.190 35 G C -0.170 174.885 174.900 0.259 0.000 1.196 35 G CA -0.007 45.147 45.100 0.089 0.000 0.986 35 G HN 0.481 nan 8.290 nan 0.000 0.512 36 E N -0.808 119.500 120.200 0.180 0.000 2.332 36 E HA 0.330 4.683 4.350 0.005 0.000 0.202 36 E C 0.733 177.379 176.600 0.075 0.000 0.877 36 E CA 0.749 57.224 56.400 0.125 0.000 0.979 36 E CB 0.956 30.692 29.700 0.060 0.000 0.969 36 E HN 0.561 nan 8.360 nan 0.000 0.495 37 S N -1.093 114.648 115.700 0.069 0.000 2.661 37 S HA 0.106 4.579 4.470 0.005 0.000 0.268 37 S C 0.721 175.368 174.600 0.077 0.000 1.162 37 S CA -0.204 58.013 58.200 0.029 0.000 0.817 37 S CB 0.793 63.960 63.200 -0.054 0.000 1.141 37 S HN 0.039 nan 8.310 nan 0.000 0.477 38 T N -2.647 111.908 114.554 0.002 0.000 3.113 38 T HA 0.104 4.457 4.350 0.005 0.000 0.263 38 T C 0.485 175.223 174.700 0.063 0.000 1.143 38 T CA 1.662 63.790 62.100 0.047 0.000 1.090 38 T CB -0.590 68.208 68.868 -0.117 0.000 0.922 38 T HN 0.610 nan 8.240 nan 0.000 0.521 39 D N 0.442 120.854 120.400 0.021 0.000 2.479 39 D HA 0.239 4.882 4.640 0.005 0.000 0.218 39 D C -0.364 175.932 176.300 -0.007 0.000 1.177 39 D CA -0.300 53.702 54.000 0.004 0.000 0.830 39 D CB 0.371 41.234 40.800 0.105 0.000 1.014 39 D HN 0.298 nan 8.370 nan 0.000 0.503 40 S N 0.415 116.107 115.700 -0.014 0.000 2.571 40 S HA 0.474 4.947 4.470 0.005 0.000 0.238 40 S C -1.266 173.335 174.600 0.001 0.000 1.153 40 S CA -0.635 57.557 58.200 -0.013 0.000 1.141 40 S CB -0.185 63.003 63.200 -0.020 0.000 1.133 40 S HN 0.136 nan 8.310 nan 0.000 0.464 41 I N 4.124 124.661 120.570 -0.054 0.000 2.439 41 I HA 0.442 4.615 4.170 0.005 0.000 0.285 41 I C 0.965 177.051 176.117 -0.052 0.000 1.021 41 I CA -0.725 60.544 61.300 -0.051 0.000 1.091 41 I CB 1.860 39.825 38.000 -0.059 0.000 1.242 41 I HN 0.667 nan 8.210 nan 0.000 0.439 42 A N 6.860 129.621 122.820 -0.098 0.000 1.970 42 A HA 0.195 4.518 4.320 0.005 0.000 0.216 42 A C 0.943 178.419 177.584 -0.180 0.000 1.170 42 A CA 1.040 53.038 52.037 -0.065 0.000 0.645 42 A CB 0.282 19.255 19.000 -0.044 0.000 0.816 42 A HN 0.599 nan 8.150 nan 0.000 0.447 43 M N 0.617 119.944 119.600 -0.454 0.000 2.090 43 M HA 0.278 4.761 4.480 0.005 0.000 0.277 43 M C -1.761 174.305 176.300 -0.390 0.000 0.935 43 M CA -0.483 54.460 55.300 -0.596 0.000 0.966 43 M CB 1.285 33.087 32.600 -1.330 0.000 1.635 43 M HN 0.452 nan 8.290 nan 0.000 0.446 44 H N 5.292 124.140 119.070 -0.370 0.000 2.519 44 H HA 0.594 5.154 4.556 0.005 0.000 0.316 44 H C -1.365 173.701 175.328 -0.438 0.000 1.065 44 H CA -0.140 55.737 56.048 -0.286 0.000 1.264 44 H CB 1.090 30.850 29.762 -0.003 0.000 1.413 44 H HN 0.752 nan 8.280 nan 0.000 0.465 45 M N 5.440 124.580 119.600 -0.767 0.000 2.018 45 M HA 0.257 4.740 4.480 0.005 0.000 0.311 45 M C -1.615 174.133 176.300 -0.920 0.000 0.928 45 M CA -0.789 54.046 55.300 -0.775 0.000 0.911 45 M CB 0.625 32.891 32.600 -0.558 0.000 1.447 45 M HN 0.649 nan 8.290 nan 0.000 0.407 46 D N 2.820 122.628 120.400 -0.988 0.000 2.177 46 D HA 0.309 4.952 4.640 0.005 0.000 0.247 46 D C -1.303 174.543 176.300 -0.756 0.000 1.063 46 D CA 0.178 53.694 54.000 -0.807 0.000 0.867 46 D CB 0.815 41.218 40.800 -0.663 0.000 1.168 46 D HN 0.595 nan 8.370 nan 0.000 0.445 47 H N 2.300 120.873 119.070 -0.829 0.000 2.638 47 H HA 0.431 4.990 4.556 0.005 0.000 0.303 47 H C -0.295 174.727 175.328 -0.510 0.000 1.034 47 H CA -0.502 55.083 56.048 -0.772 0.000 1.225 47 H CB 0.660 29.483 29.762 -1.566 0.000 1.394 47 H HN 0.031 nan 8.280 nan 0.000 0.477 48 R N 3.123 123.414 120.500 -0.349 0.000 2.246 48 R HA 0.215 4.558 4.340 0.005 0.000 0.332 48 R C -0.131 175.908 176.300 -0.436 0.000 0.974 48 R CA -0.277 55.653 56.100 -0.284 0.000 0.837 48 R CB 0.528 30.695 30.300 -0.222 0.000 1.145 48 R HN 0.537 nan 8.270 nan 0.000 0.467 49 F N -0.075 119.885 119.950 0.017 0.000 2.179 49 F HA 0.075 4.605 4.527 0.005 0.000 0.292 49 F C 1.205 176.999 175.800 -0.010 0.000 1.089 49 F CA 0.575 58.601 58.000 0.043 0.000 1.295 49 F CB 0.481 39.570 39.000 0.149 0.000 1.041 49 F HN 0.277 nan 8.300 nan 0.000 0.487 50 S N -1.075 114.747 115.700 0.204 0.000 2.680 50 S HA 0.365 4.838 4.470 0.005 0.000 0.262 50 S C -2.045 172.659 174.600 0.173 0.000 1.138 50 S CA -0.311 57.962 58.200 0.121 0.000 1.072 50 S CB 0.168 63.437 63.200 0.116 0.000 1.097 50 S HN 0.147 nan 8.310 nan 0.000 0.468 51 Y N 4.555 124.832 120.300 -0.038 0.000 2.317 51 Y HA 0.517 5.070 4.550 0.004 0.000 0.329 51 Y C 0.454 176.317 175.900 -0.061 0.000 1.101 51 Y CA 0.451 58.525 58.100 -0.043 0.000 1.228 51 Y CB 0.684 39.106 38.460 -0.063 0.000 1.123 51 Y HN 1.053 nan 8.280 nan 0.000 0.457 52 G N 3.500 112.068 108.800 -0.386 0.000 2.565 52 G HA2 -0.321 3.642 3.960 0.005 0.000 0.295 52 G HA3 -0.321 3.642 3.960 0.005 0.000 0.295 52 G C 0.943 175.733 174.900 -0.183 0.000 1.165 52 G CA 0.542 45.429 45.100 -0.355 0.000 0.977 52 G HN 1.556 nan 8.290 nan 0.000 0.546 53 A N -0.126 122.594 122.820 -0.165 0.000 2.218 53 A HA 0.408 4.731 4.320 0.005 0.000 0.209 53 A C 0.721 178.248 177.584 -0.095 0.000 1.168 53 A CA 1.268 53.240 52.037 -0.108 0.000 0.804 53 A CB 0.021 18.964 19.000 -0.095 0.000 0.834 53 A HN 0.520 nan 8.150 nan 0.000 0.482 54 D N 1.153 121.496 120.400 -0.095 0.000 2.277 54 D HA 0.407 5.050 4.640 0.005 0.000 0.249 54 D C -0.374 175.860 176.300 -0.110 0.000 1.134 54 D CA 0.544 54.488 54.000 -0.095 0.000 0.863 54 D CB 0.866 41.631 40.800 -0.058 0.000 1.143 54 D HN 0.359 nan 8.370 nan 0.000 0.458 55 Q N 1.834 121.536 119.800 -0.164 0.000 2.274 55 Q HA 0.245 4.588 4.340 0.005 0.000 0.268 55 Q C -0.728 175.064 176.000 -0.348 0.000 1.015 55 Q CA -0.792 54.900 55.803 -0.185 0.000 0.775 55 Q CB 1.664 30.346 28.738 -0.093 0.000 1.256 55 Q HN 0.286 nan 8.270 nan 0.000 0.442 56 N N 0.454 118.773 118.700 -0.635 0.000 2.681 56 N HA -0.156 4.587 4.740 0.005 0.000 0.259 56 N C -1.407 173.335 175.510 -1.279 0.000 1.066 56 N CA 0.607 52.871 53.050 -1.311 0.000 0.717 56 N CB -0.793 37.357 38.487 -0.562 0.000 0.885 56 N HN 0.367 nan 8.380 nan 0.000 0.547 57 V N 0.463 119.659 119.914 -1.195 0.000 2.925 57 V HA 0.579 4.702 4.120 0.005 0.000 0.311 57 V C -0.559 175.306 176.094 -0.382 0.000 1.104 57 V CA -0.897 61.063 62.300 -0.567 0.000 0.954 57 V CB 2.542 34.166 31.823 -0.331 0.000 1.022 57 V HN 0.226 nan 8.190 nan 0.000 0.427 58 L N 5.647 126.784 121.223 -0.143 0.000 2.307 58 L HA 0.675 5.018 4.340 0.005 0.000 0.282 58 L C -0.805 175.903 176.870 -0.270 0.000 1.051 58 L CA -0.680 54.027 54.840 -0.221 0.000 0.804 58 L CB 1.808 43.758 42.059 -0.182 0.000 1.197 58 L HN 0.422 nan 8.230 nan 0.000 0.431 59 V N 4.782 124.479 119.914 -0.362 0.000 2.531 59 V HA 0.455 4.578 4.120 0.005 0.000 0.301 59 V C -0.355 175.490 176.094 -0.415 0.000 1.034 59 V CA -0.482 61.630 62.300 -0.313 0.000 0.865 59 V CB 2.135 33.793 31.823 -0.276 0.000 0.995 59 V HN 0.453 nan 8.190 nan 0.000 0.424 60 L N 4.974 125.966 121.223 -0.385 0.000 2.346 60 L HA 0.744 5.086 4.340 0.005 0.000 0.274 60 L C -0.068 176.514 176.870 -0.480 0.000 1.007 60 L CA 0.129 54.596 54.840 -0.621 0.000 0.818 60 L CB 1.856 43.412 42.059 -0.838 0.000 1.284 60 L HN 0.660 nan 8.230 nan 0.000 0.424 61 N N -0.429 118.012 118.700 -0.431 0.000 3.179 61 N HA 0.578 5.321 4.740 0.005 0.000 0.250 61 N C -1.724 173.958 175.510 0.286 0.000 1.507 61 N CA -0.403 52.706 53.050 0.098 0.000 0.883 61 N CB 2.057 40.640 38.487 0.160 0.000 1.435 61 N HN 0.566 nan 8.380 nan 0.000 0.532 62 S N -0.044 115.925 115.700 0.448 0.000 2.568 62 S HA 0.784 5.257 4.470 0.005 0.000 0.293 62 S C -1.358 173.319 174.600 0.128 0.000 1.089 62 S CA -0.719 57.651 58.200 0.284 0.000 0.945 62 S CB 2.044 65.397 63.200 0.255 0.000 1.077 62 S HN 0.487 nan 8.310 nan 0.000 0.485 63 L N 2.114 123.205 121.223 -0.220 0.000 2.356 63 L HA 0.744 5.087 4.340 0.005 0.000 0.277 63 L C -1.398 175.292 176.870 -0.299 0.000 0.996 63 L CA -0.551 53.906 54.840 -0.639 0.000 0.822 63 L CB 1.758 43.064 42.059 -1.255 0.000 1.256 63 L HN 0.676 nan 8.230 nan 0.000 0.413 64 V N 4.287 124.063 119.914 -0.231 0.000 2.435 64 V HA 0.282 4.404 4.120 0.005 0.000 0.290 64 V C -0.289 175.751 176.094 -0.090 0.000 1.030 64 V CA -0.775 61.468 62.300 -0.095 0.000 0.881 64 V CB 1.148 32.939 31.823 -0.054 0.000 0.983 64 V HN 0.824 nan 8.190 nan 0.000 0.445 65 H N 5.268 124.271 119.070 -0.112 0.000 3.125 65 H HA -0.022 4.537 4.556 0.005 0.000 0.310 65 H C 1.222 176.504 175.328 -0.078 0.000 0.980 65 H CA 1.759 57.752 56.048 -0.092 0.000 1.422 65 H CB -0.286 29.443 29.762 -0.055 0.000 1.432 65 H HN 0.847 nan 8.280 nan 0.000 0.577 66 N N 2.351 120.745 118.700 -0.509 0.000 2.713 66 N HA -0.264 4.479 4.740 0.005 0.000 0.251 66 N C -0.233 175.154 175.510 -0.204 0.000 1.117 66 N CA 0.636 53.458 53.050 -0.379 0.000 0.770 66 N CB -0.426 37.791 38.487 -0.449 0.000 1.137 66 N HN 0.352 nan 8.380 nan 0.000 0.566 67 V N -1.572 118.242 119.914 -0.166 0.000 3.029 67 V HA 0.499 4.622 4.120 0.005 0.000 0.230 67 V C 1.034 177.059 176.094 -0.114 0.000 1.254 67 V CA 1.067 63.301 62.300 -0.110 0.000 1.276 67 V CB 0.902 32.676 31.823 -0.081 0.000 1.080 67 V HN 0.616 nan 8.190 nan 0.000 0.495 68 G N -1.147 107.543 108.800 -0.184 0.000 2.343 68 G HA2 -0.074 3.889 3.960 0.005 0.000 0.562 68 G HA3 -0.074 3.889 3.960 0.005 0.000 0.562 68 G C -1.475 173.258 174.900 -0.279 0.000 1.269 68 G CA -0.599 44.358 45.100 -0.238 0.000 1.011 68 G HN 0.189 nan 8.290 nan 0.000 0.498 69 W N 1.165 122.452 121.300 -0.022 0.000 2.170 69 W HA 0.551 5.214 4.660 0.005 0.000 0.336 69 W C 1.065 177.586 176.519 0.003 0.000 1.283 69 W CA -0.255 57.077 57.345 -0.021 0.000 1.224 69 W CB 0.669 30.108 29.460 -0.036 0.000 1.132 69 W HN 0.590 nan 8.180 nan 0.000 0.571 70 Q N 0.854 120.840 119.800 0.310 0.000 2.796 70 Q HA 0.108 4.451 4.340 0.005 0.000 0.178 70 Q C -0.175 175.936 176.000 0.186 0.000 1.063 70 Q CA -0.751 55.167 55.803 0.192 0.000 0.848 70 Q CB -0.458 28.376 28.738 0.160 0.000 3.016 70 Q HN 0.525 nan 8.270 nan 0.000 0.413 71 Q N 1.498 121.384 119.800 0.143 0.000 2.297 71 Q HA 0.061 4.404 4.340 0.005 0.000 0.267 71 Q C -0.901 175.185 176.000 0.144 0.000 1.006 71 Q CA 0.292 56.164 55.803 0.115 0.000 0.896 71 Q CB 0.468 29.255 28.738 0.082 0.000 1.186 71 Q HN 0.296 nan 8.270 nan 0.000 0.392 72 E N 3.354 123.608 120.200 0.090 0.000 2.354 72 E HA 0.123 4.476 4.350 0.005 0.000 0.269 72 E C -0.812 175.831 176.600 0.071 0.000 1.036 72 E CA 0.013 56.447 56.400 0.057 0.000 0.876 72 E CB 0.926 30.613 29.700 -0.023 0.000 1.009 72 E HN 0.558 nan 8.360 nan 0.000 0.416 73 E N 2.133 122.380 120.200 0.079 0.000 2.212 73 E HA 0.406 4.759 4.350 0.005 0.000 0.268 73 E C -0.543 176.045 176.600 -0.021 0.000 0.902 73 E CA -0.676 55.768 56.400 0.074 0.000 0.779 73 E CB 1.930 31.752 29.700 0.204 0.000 1.172 73 E HN 0.236 nan 8.360 nan 0.000 0.409 74 R N 0.794 121.279 120.500 -0.025 0.000 2.803 74 R HA 0.581 4.924 4.340 0.005 0.000 0.276 74 R C -0.832 175.440 176.300 -0.046 0.000 0.978 74 R CA -0.762 55.298 56.100 -0.066 0.000 0.939 74 R CB 2.277 32.536 30.300 -0.069 0.000 1.179 74 R HN 0.373 nan 8.270 nan 0.000 0.472 75 S N 0.417 116.080 115.700 -0.061 0.000 2.541 75 S HA 0.204 4.677 4.470 0.005 0.000 0.280 75 S C 0.113 174.701 174.600 -0.020 0.000 1.112 75 S CA -0.821 57.364 58.200 -0.025 0.000 0.925 75 S CB 1.157 64.350 63.200 -0.011 0.000 1.067 75 S HN 0.676 nan 8.310 nan 0.000 0.479 76 K N 2.767 123.167 120.400 -0.000 0.000 2.404 76 K HA 0.190 4.513 4.320 0.005 0.000 0.194 76 K C -0.312 176.329 176.600 0.068 0.000 1.023 76 K CA 0.134 56.424 56.287 0.004 0.000 1.094 76 K CB -0.376 32.122 32.500 -0.005 0.000 0.841 76 K HN 0.424 nan 8.250 nan 0.000 0.523 77 K N 1.130 121.583 120.400 0.089 0.000 2.363 77 K HA 0.113 4.436 4.320 0.005 0.000 0.289 77 K C -1.150 175.588 176.600 0.231 0.000 1.063 77 K CA -0.001 56.353 56.287 0.111 0.000 0.967 77 K CB 0.066 32.608 32.500 0.070 0.000 0.987 77 K HN 0.056 nan 8.250 nan 0.000 0.473 78 F N 5.839 125.793 119.950 0.008 0.000 2.872 78 F HA 0.202 4.732 4.527 0.004 0.000 0.363 78 F C -2.062 173.724 175.800 -0.023 0.000 1.357 78 F CA -1.688 56.365 58.000 0.088 0.000 1.174 78 F CB 1.410 40.443 39.000 0.055 0.000 1.860 78 F HN 0.384 nan 8.300 nan 0.000 0.615 79 P HA 0.199 nan 4.420 nan 0.000 0.214 79 P C -1.095 175.786 177.300 -0.698 0.000 1.807 79 P CA 0.261 63.096 63.100 -0.441 0.000 0.921 79 P CB -0.494 30.973 31.700 -0.388 0.000 1.835 80 F N -0.514 119.314 119.950 -0.203 0.000 2.532 80 F HA 0.490 5.021 4.527 0.006 0.000 0.321 80 F C 0.704 176.638 175.800 0.222 0.000 1.089 80 F CA -0.482 57.469 58.000 -0.083 0.000 0.926 80 F CB 2.148 40.921 39.000 -0.377 0.000 1.168 80 F HN -0.268 nan 8.300 nan 0.000 0.459 81 T N 2.071 116.873 114.554 0.413 0.000 2.886 81 T HA 0.314 4.666 4.350 0.005 0.000 0.292 81 T C -0.599 174.201 174.700 0.166 0.000 1.012 81 T CA -1.107 61.185 62.100 0.319 0.000 0.982 81 T CB 1.452 70.432 68.868 0.186 0.000 1.018 81 T HN 0.354 nan 8.240 nan 0.000 0.451 82 K N 1.259 121.656 120.400 -0.005 0.000 2.448 82 K HA 0.354 4.676 4.320 0.005 0.000 0.278 82 K C 1.351 177.896 176.600 -0.091 0.000 1.009 82 K CA 0.942 57.092 56.287 -0.227 0.000 0.995 82 K CB 0.246 32.580 32.500 -0.277 0.000 0.917 82 K HN 0.961 nan 8.250 nan 0.000 0.481 83 G N 2.187 110.919 108.800 -0.113 0.000 2.225 83 G HA2 -0.211 3.752 3.960 0.005 0.000 0.254 83 G HA3 -0.211 3.752 3.960 0.005 0.000 0.254 83 G C -0.245 174.626 174.900 -0.048 0.000 0.988 83 G CA 0.193 45.249 45.100 -0.073 0.000 0.625 83 G HN 0.632 nan 8.290 nan 0.000 0.527 84 D N -0.271 120.127 120.400 -0.004 0.000 2.392 84 D HA 0.546 5.189 4.640 0.005 0.000 0.246 84 D C 0.399 176.714 176.300 0.026 0.000 1.013 84 D CA -0.629 53.401 54.000 0.049 0.000 0.993 84 D CB 0.459 41.331 40.800 0.121 0.000 1.219 84 D HN 0.262 nan 8.370 nan 0.000 0.538 85 H N -0.181 118.930 119.070 0.068 0.000 2.679 85 H HA 0.351 4.910 4.556 0.005 0.000 0.369 85 H C -0.285 175.145 175.328 0.170 0.000 1.178 85 H CA 0.251 56.320 56.048 0.036 0.000 1.419 85 H CB 0.680 30.439 29.762 -0.005 0.000 1.458 85 H HN 0.347 nan 8.280 nan 0.000 0.605 86 F N -0.826 119.231 119.950 0.178 0.000 2.662 86 F HA 0.460 4.990 4.527 0.005 0.000 0.312 86 F C -1.262 174.632 175.800 0.157 0.000 1.113 86 F CA -1.036 57.074 58.000 0.184 0.000 0.951 86 F CB 1.899 41.086 39.000 0.312 0.000 1.344 86 F HN 0.377 nan 8.300 nan 0.000 0.462 87 Q N 1.215 121.207 119.800 0.320 0.000 2.289 87 Q HA 0.653 4.996 4.340 0.005 0.000 0.270 87 Q C -1.947 174.246 176.000 0.321 0.000 1.038 87 Q CA -0.568 55.359 55.803 0.206 0.000 0.812 87 Q CB 2.707 31.570 28.738 0.208 0.000 1.300 87 Q HN 0.922 nan 8.270 nan 0.000 0.427 88 T N 2.172 116.900 114.554 0.289 0.000 2.916 88 T HA 0.531 4.884 4.350 0.005 0.000 0.298 88 T C -1.058 173.767 174.700 0.209 0.000 1.031 88 T CA -0.508 61.761 62.100 0.282 0.000 0.993 88 T CB 1.849 70.918 68.868 0.336 0.000 1.045 88 T HN 0.481 nan 8.240 nan 0.000 0.454 89 T N 3.111 117.797 114.554 0.221 0.000 2.829 89 T HA 0.699 5.052 4.350 0.005 0.000 0.280 89 T C -0.448 174.426 174.700 0.290 0.000 0.999 89 T CA -0.507 61.740 62.100 0.244 0.000 0.983 89 T CB 0.674 69.697 68.868 0.258 0.000 0.968 89 T HN 0.428 nan 8.240 nan 0.000 0.446 90 I N 2.692 123.457 120.570 0.325 0.000 2.545 90 I HA 0.546 4.719 4.170 0.005 0.000 0.292 90 I C 0.013 176.441 176.117 0.517 0.000 1.040 90 I CA -0.660 60.896 61.300 0.428 0.000 1.068 90 I CB 2.442 40.700 38.000 0.430 0.000 1.251 90 I HN 0.636 nan 8.210 nan 0.000 0.424 91 T N 3.445 118.268 114.554 0.448 0.000 2.865 91 T HA 0.796 5.149 4.350 0.005 0.000 0.294 91 T C -0.845 174.061 174.700 0.344 0.000 1.119 91 T CA -0.789 61.414 62.100 0.173 0.000 1.007 91 T CB 2.142 70.807 68.868 -0.339 0.000 1.225 91 T HN 0.464 nan 8.240 nan 0.000 0.515 92 F N -0.872 119.057 119.950 -0.036 0.000 2.693 92 F HA 0.787 5.316 4.527 0.004 0.000 0.309 92 F C -1.427 174.293 175.800 -0.133 0.000 1.129 92 F CA -1.233 56.681 58.000 -0.144 0.000 0.948 92 F CB 0.892 39.518 39.000 -0.623 0.000 1.315 92 F HN 0.680 nan 8.300 nan 0.000 0.447 93 D N -1.233 119.187 120.400 0.033 0.000 2.723 93 D HA 0.332 4.975 4.640 0.005 0.000 0.247 93 D C 0.775 177.074 176.300 -0.001 0.000 1.134 93 D CA 0.116 54.094 54.000 -0.038 0.000 1.099 93 D CB 0.218 41.051 40.800 0.055 0.000 1.287 93 D HN 0.666 nan 8.370 nan 0.000 0.634 94 T N -4.012 110.482 114.554 -0.100 0.000 3.118 94 T HA 0.026 4.379 4.350 0.005 0.000 0.260 94 T C 0.765 175.180 174.700 -0.475 0.000 1.139 94 T CA 1.004 62.947 62.100 -0.262 0.000 1.085 94 T CB -0.591 68.069 68.868 -0.345 0.000 0.934 94 T HN 0.450 nan 8.240 nan 0.000 0.518 95 H N 0.085 119.128 119.070 -0.046 0.000 2.681 95 H HA 0.344 4.903 4.556 0.005 0.000 0.268 95 H C 0.023 175.274 175.328 -0.127 0.000 0.967 95 H CA 0.298 56.305 56.048 -0.069 0.000 1.233 95 H CB 1.004 30.743 29.762 -0.038 0.000 1.445 95 H HN 0.269 nan 8.280 nan 0.000 0.494 96 T N 0.213 114.710 114.554 -0.094 0.000 2.993 96 T HA 0.289 4.642 4.350 0.005 0.000 0.312 96 T C -1.142 173.355 174.700 -0.339 0.000 1.115 96 T CA -0.718 61.223 62.100 -0.264 0.000 1.027 96 T CB 1.566 70.120 68.868 -0.524 0.000 1.116 96 T HN -0.092 nan 8.240 nan 0.000 0.464 97 F N 2.225 122.095 119.950 -0.134 0.000 2.411 97 F HA 0.478 5.007 4.527 0.004 0.000 0.350 97 F C -0.217 175.527 175.800 -0.094 0.000 1.114 97 F CA -0.573 57.449 58.000 0.036 0.000 1.135 97 F CB 0.712 39.795 39.000 0.138 0.000 1.120 97 F HN 0.517 nan 8.300 nan 0.000 0.495 98 Y N 4.553 125.057 120.300 0.340 0.000 2.369 98 Y HA 0.540 5.092 4.550 0.004 0.000 0.337 98 Y C -0.222 175.837 175.900 0.265 0.000 0.961 98 Y CA -0.687 57.563 58.100 0.251 0.000 1.186 98 Y CB 0.849 39.419 38.460 0.182 0.000 1.139 98 Y HN 0.338 nan 8.280 nan 0.000 0.494 99 I N 3.243 124.026 120.570 0.354 0.000 2.441 99 I HA 0.345 4.517 4.170 0.005 0.000 0.295 99 I C -0.548 175.710 176.117 0.235 0.000 0.994 99 I CA -0.701 60.762 61.300 0.271 0.000 1.144 99 I CB 1.891 39.996 38.000 0.177 0.000 1.314 99 I HN 0.504 nan 8.210 nan 0.000 0.445 100 Q N 6.057 125.991 119.800 0.223 0.000 2.330 100 Q HA 0.618 4.960 4.340 0.005 0.000 0.269 100 Q C -1.451 174.651 176.000 0.169 0.000 1.022 100 Q CA -0.608 55.304 55.803 0.181 0.000 0.796 100 Q CB 1.608 30.453 28.738 0.178 0.000 1.271 100 Q HN 0.589 nan 8.270 nan 0.000 0.450 101 L N 1.541 122.841 121.223 0.128 0.000 2.469 101 L HA 0.336 4.679 4.340 0.005 0.000 0.253 101 L C 1.366 178.278 176.870 0.071 0.000 1.143 101 L CA -0.516 54.389 54.840 0.108 0.000 0.804 101 L CB 0.755 42.829 42.059 0.024 0.000 1.214 101 L HN 0.791 nan 8.230 nan 0.000 0.476 102 S N 0.728 116.446 115.700 0.030 0.000 2.374 102 S HA -0.176 4.297 4.470 0.005 0.000 0.227 102 S C 1.297 175.900 174.600 0.004 0.000 1.037 102 S CA 1.818 60.040 58.200 0.036 0.000 1.024 102 S CB -0.514 62.688 63.200 0.003 0.000 0.861 102 S HN 0.837 nan 8.310 nan 0.000 0.456 103 N N 0.758 119.432 118.700 -0.043 0.000 2.383 103 N HA 0.187 4.930 4.740 0.005 0.000 0.192 103 N C 1.028 176.537 175.510 -0.001 0.000 1.141 103 N CA 0.860 53.893 53.050 -0.028 0.000 0.851 103 N CB -0.093 38.359 38.487 -0.057 0.000 0.976 103 N HN 0.478 nan 8.380 nan 0.000 0.465 104 G N -0.271 108.541 108.800 0.020 0.000 2.234 104 G HA2 -0.278 3.685 3.960 0.005 0.000 0.235 104 G HA3 -0.278 3.685 3.960 0.005 0.000 0.235 104 G C -0.219 174.708 174.900 0.044 0.000 0.997 104 G CA 0.025 45.148 45.100 0.037 0.000 0.623 104 G HN 0.474 nan 8.290 nan 0.000 0.514 105 E N 1.361 121.579 120.200 0.031 0.000 2.404 105 E HA 0.462 4.815 4.350 0.005 0.000 0.261 105 E C 0.731 177.374 176.600 0.072 0.000 1.074 105 E CA 0.777 57.203 56.400 0.043 0.000 0.917 105 E CB 0.648 30.363 29.700 0.025 0.000 0.965 105 E HN 0.482 nan 8.360 nan 0.000 0.433 106 T N -1.630 112.977 114.554 0.088 0.000 2.924 106 T HA 0.603 4.956 4.350 0.005 0.000 0.291 106 T C -0.743 174.027 174.700 0.118 0.000 1.045 106 T CA -0.909 61.265 62.100 0.124 0.000 1.015 106 T CB 1.694 70.656 68.868 0.156 0.000 1.103 106 T HN 0.257 nan 8.240 nan 0.000 0.496 107 V N 0.640 120.634 119.914 0.133 0.000 2.841 107 V HA 0.791 4.914 4.120 0.005 0.000 0.310 107 V C -1.769 174.414 176.094 0.148 0.000 1.090 107 V CA -0.647 61.720 62.300 0.113 0.000 0.930 107 V CB 2.121 33.981 31.823 0.062 0.000 1.014 107 V HN 1.091 nan 8.190 nan 0.000 0.425 108 E N 4.493 124.773 120.200 0.134 0.000 2.227 108 E HA 0.726 5.079 4.350 0.005 0.000 0.268 108 E C -1.613 175.097 176.600 0.183 0.000 0.907 108 E CA -0.246 56.215 56.400 0.101 0.000 0.786 108 E CB 2.397 32.109 29.700 0.020 0.000 1.191 108 E HN 0.647 nan 8.360 nan 0.000 0.411 109 F N 2.999 122.950 119.950 0.003 0.000 2.588 109 F HA 0.470 5.000 4.527 0.004 0.000 0.314 109 F C -2.643 173.218 175.800 0.101 0.000 1.134 109 F CA -2.531 55.491 58.000 0.037 0.000 0.961 109 F CB 1.777 40.782 39.000 0.008 0.000 1.239 109 F HN 0.252 nan 8.300 nan 0.000 0.448 110 P HA -0.012 nan 4.420 nan 0.000 0.266 110 P C -1.081 176.084 177.300 -0.226 0.000 1.195 110 P CA 0.163 63.057 63.100 -0.344 0.000 0.768 110 P CB 0.553 32.044 31.700 -0.349 0.000 0.838 111 N N 2.596 121.270 118.700 -0.043 0.000 2.663 111 N HA 0.057 4.800 4.740 0.005 0.000 0.250 111 N C 1.238 176.751 175.510 0.005 0.000 1.129 111 N CA -0.486 52.593 53.050 0.049 0.000 0.995 111 N CB 0.029 38.402 38.487 -0.191 0.000 1.324 111 N HN 0.212 nan 8.380 nan 0.000 0.512 112 R N 1.684 122.185 120.500 0.003 0.000 2.120 112 R HA -0.107 4.236 4.340 0.005 0.000 0.234 112 R C 0.785 177.095 176.300 0.017 0.000 1.123 112 R CA 1.434 57.524 56.100 -0.017 0.000 0.975 112 R CB -0.096 30.192 30.300 -0.021 0.000 0.866 112 R HN 0.659 nan 8.270 nan 0.000 0.446 113 N N 0.360 119.092 118.700 0.053 0.000 2.336 113 N HA 0.049 4.792 4.740 0.005 0.000 0.189 113 N C -0.448 175.060 175.510 -0.004 0.000 1.113 113 N CA -0.125 52.948 53.050 0.038 0.000 0.858 113 N CB 0.388 38.921 38.487 0.078 0.000 0.970 113 N HN -0.038 nan 8.380 nan 0.000 0.471 114 K N 1.132 121.510 120.400 -0.038 0.000 3.096 114 K HA -0.143 4.180 4.320 0.005 0.000 0.266 114 K C -1.235 175.296 176.600 -0.114 0.000 1.043 114 K CA 0.516 56.734 56.287 -0.115 0.000 0.758 114 K CB -1.191 31.233 32.500 -0.126 0.000 1.260 114 K HN 0.342 nan 8.250 nan 0.000 0.481 115 D N -0.272 120.070 120.400 -0.097 0.000 2.341 115 D HA 0.231 4.874 4.640 0.005 0.000 0.245 115 D C 1.027 177.142 176.300 -0.307 0.000 1.106 115 D CA 0.431 54.296 54.000 -0.225 0.000 0.905 115 D CB 1.312 41.925 40.800 -0.311 0.000 1.202 115 D HN 0.326 nan 8.370 nan 0.000 0.426 116 A N 0.525 123.161 122.820 -0.306 0.000 2.343 116 A HA 0.545 4.868 4.320 0.005 0.000 0.223 116 A C 0.425 177.909 177.584 -0.167 0.000 1.214 116 A CA 0.414 52.367 52.037 -0.141 0.000 0.900 116 A CB 0.455 19.391 19.000 -0.107 0.000 0.942 116 A HN 0.533 nan 8.150 nan 0.000 0.507 117 A N -0.914 121.591 122.820 -0.525 0.000 2.594 117 A HA 0.750 5.073 4.320 0.005 0.000 0.295 117 A C -1.693 175.422 177.584 -0.783 0.000 1.071 117 A CA -0.427 51.376 52.037 -0.391 0.000 0.685 117 A CB 0.823 19.741 19.000 -0.136 0.000 1.285 117 A HN 0.298 nan 8.150 nan 0.000 0.405 118 F N 0.626 120.623 119.950 0.079 0.000 2.569 118 F HA 0.457 4.987 4.527 0.005 0.000 0.312 118 F C 0.632 176.531 175.800 0.166 0.000 1.109 118 F CA -0.702 57.352 58.000 0.090 0.000 0.919 118 F CB 2.547 41.602 39.000 0.091 0.000 1.211 118 F HN 0.517 nan 8.300 nan 0.000 0.446 119 N N 1.563 120.435 118.700 0.288 0.000 2.236 119 N HA 0.222 4.965 4.740 0.005 0.000 0.196 119 N C -1.170 174.464 175.510 0.206 0.000 1.114 119 N CA 0.275 53.450 53.050 0.208 0.000 0.859 119 N CB 0.567 39.129 38.487 0.126 0.000 0.982 119 N HN 0.415 nan 8.380 nan 0.000 0.493 120 L N 0.570 121.943 121.223 0.249 0.000 2.470 120 L HA 0.566 4.909 4.340 0.005 0.000 0.268 120 L C -1.684 175.331 176.870 0.242 0.000 0.964 120 L CA -0.605 54.368 54.840 0.222 0.000 0.839 120 L CB 1.625 43.810 42.059 0.210 0.000 1.276 120 L HN -0.157 nan 8.230 nan 0.000 0.403 121 I N 6.137 126.838 120.570 0.218 0.000 2.436 121 I HA 0.581 4.754 4.170 0.005 0.000 0.289 121 I C -1.157 175.096 176.117 0.227 0.000 1.010 121 I CA -0.350 61.044 61.300 0.157 0.000 1.098 121 I CB 1.681 39.735 38.000 0.089 0.000 1.266 121 I HN 0.629 nan 8.210 nan 0.000 0.434 122 Y N 5.048 125.374 120.300 0.043 0.000 2.597 122 Y HA 0.803 5.356 4.550 0.005 0.000 0.340 122 Y C -1.904 174.031 175.900 0.057 0.000 1.097 122 Y CA -1.501 56.626 58.100 0.044 0.000 1.037 122 Y CB 1.259 39.746 38.460 0.044 0.000 1.305 122 Y HN 0.462 nan 8.280 nan 0.000 0.463 123 L N 2.926 124.282 121.223 0.221 0.000 2.317 123 L HA 1.009 5.352 4.340 0.005 0.000 0.281 123 L C -0.831 176.202 176.870 0.272 0.000 1.024 123 L CA -0.585 54.350 54.840 0.159 0.000 0.810 123 L CB 1.456 43.597 42.059 0.136 0.000 1.240 123 L HN 1.051 nan 8.230 nan 0.000 0.427 124 A N 2.986 125.946 122.820 0.234 0.000 2.515 124 A HA 0.950 5.273 4.320 0.005 0.000 0.296 124 A C 0.014 177.709 177.584 0.184 0.000 1.094 124 A CA 0.017 52.198 52.037 0.239 0.000 0.718 124 A CB 1.228 20.420 19.000 0.319 0.000 1.307 124 A HN 1.529 nan 8.150 nan 0.000 0.408 125 G N 0.191 109.076 108.800 0.142 0.000 2.545 125 G HA2 -0.047 3.916 3.960 0.005 0.000 0.216 125 G HA3 -0.047 3.916 3.960 0.005 0.000 0.216 125 G C -0.843 174.123 174.900 0.109 0.000 1.314 125 G CA 0.051 45.228 45.100 0.128 0.000 0.906 125 G HN 0.832 nan 8.290 nan 0.000 0.563 126 D N 2.421 122.900 120.400 0.131 0.000 2.896 126 D HA 0.587 5.230 4.640 0.005 0.000 0.240 126 D C 0.692 176.946 176.300 -0.077 0.000 1.193 126 D CA 1.254 55.279 54.000 0.042 0.000 0.983 126 D CB 0.137 40.966 40.800 0.047 0.000 1.074 126 D HN 1.077 nan 8.370 nan 0.000 0.496 127 A N 1.002 123.732 122.820 -0.150 0.000 2.581 127 A HA 0.811 5.134 4.320 0.005 0.000 0.290 127 A C -0.926 176.547 177.584 -0.185 0.000 1.119 127 A CA -1.046 50.794 52.037 -0.330 0.000 0.670 127 A CB 1.847 20.288 19.000 -0.932 0.000 1.280 127 A HN 0.247 nan 8.150 nan 0.000 0.425 128 R N 0.030 120.421 120.500 -0.182 0.000 2.740 128 R HA 0.809 5.152 4.340 0.005 0.000 0.273 128 R C -1.787 174.425 176.300 -0.146 0.000 0.998 128 R CA -0.780 55.249 56.100 -0.120 0.000 0.900 128 R CB 1.175 31.413 30.300 -0.103 0.000 1.223 128 R HN 0.527 nan 8.270 nan 0.000 0.466 129 L N 1.244 122.400 121.223 -0.112 0.000 2.334 129 L HA 0.430 4.773 4.340 0.005 0.000 0.275 129 L C 0.969 177.762 176.870 -0.129 0.000 1.036 129 L CA -0.522 54.219 54.840 -0.165 0.000 0.807 129 L CB 2.164 44.153 42.059 -0.116 0.000 1.231 129 L HN 1.059 nan 8.230 nan 0.000 0.438 130 T N -1.961 112.505 114.554 -0.148 0.000 2.955 130 T HA 0.252 4.605 4.350 0.005 0.000 0.251 130 T C -0.086 174.688 174.700 0.123 0.000 1.002 130 T CA -0.122 61.979 62.100 0.001 0.000 0.970 130 T CB 0.229 69.141 68.868 0.072 0.000 1.091 130 T HN 0.400 nan 8.240 nan 0.000 0.495 131 F N -0.336 119.575 119.950 -0.065 0.000 2.686 131 F HA 0.855 5.384 4.527 0.004 0.000 0.311 131 F C -1.915 173.866 175.800 -0.031 0.000 1.128 131 F CA -1.699 56.277 58.000 -0.041 0.000 0.946 131 F CB 1.822 40.798 39.000 -0.040 0.000 1.336 131 F HN -0.008 nan 8.300 nan 0.000 0.457 132 V N 1.718 121.716 119.914 0.141 0.000 2.969 132 V HA 0.679 4.802 4.120 0.005 0.000 0.304 132 V C -1.660 174.527 176.094 0.154 0.000 1.192 132 V CA -0.654 61.661 62.300 0.024 0.000 0.962 132 V CB 2.475 34.286 31.823 -0.020 0.000 1.045 132 V HN 0.972 nan 8.190 nan 0.000 0.428 133 R N 4.932 125.511 120.500 0.131 0.000 2.513 133 R HA 0.695 5.038 4.340 0.005 0.000 0.301 133 R C -1.795 174.544 176.300 0.063 0.000 0.968 133 R CA -0.777 55.395 56.100 0.120 0.000 0.872 133 R CB 2.147 32.539 30.300 0.153 0.000 1.177 133 R HN 0.555 nan 8.270 nan 0.000 0.444 134 L N 3.308 124.562 121.223 0.051 0.000 2.415 134 L HA 0.412 4.755 4.340 0.005 0.000 0.268 134 L C -0.848 176.073 176.870 0.085 0.000 0.984 134 L CA 0.083 54.937 54.840 0.024 0.000 0.853 134 L CB 1.122 43.172 42.059 -0.016 0.000 1.215 134 L HN 0.838 nan 8.230 nan 0.000 0.419 135 E N 0.000 120.278 120.200 0.130 0.000 2.725 135 E HA 0.000 4.353 4.350 0.005 0.000 0.291 135 E CA 0.000 56.484 56.400 0.141 0.000 0.976 135 E CB 0.000 29.763 29.700 0.105 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440