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 1fql_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH MHVGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.536 176.519 0.029 0.000 1.175 5 W CA 0.000 57.366 57.345 0.035 0.000 1.226 5 W CB 0.000 29.338 29.460 -0.203 0.000 1.126 6 G N 0.638 109.622 108.800 0.307 0.000 2.588 6 G HA2 0.471 4.397 3.960 -0.058 0.000 0.281 6 G HA3 0.471 4.397 3.960 -0.058 0.000 0.281 6 G C -2.095 172.759 174.900 -0.075 0.000 1.223 6 G CA -0.485 44.567 45.100 -0.080 0.000 0.871 6 G HN 0.460 nan 8.290 nan 0.000 0.492 7 Y N 0.969 121.284 120.300 0.026 0.000 2.660 7 Y HA 0.472 4.980 4.550 -0.070 0.000 0.254 7 Y C 1.496 177.364 175.900 -0.054 0.000 1.176 7 Y CA -0.152 57.966 58.100 0.029 0.000 1.195 7 Y CB 0.945 39.437 38.460 0.054 0.000 1.190 7 Y HN 0.642 nan 8.280 nan 0.000 0.535 8 G N -0.037 108.774 108.800 0.017 0.000 2.547 8 G HA2 0.187 4.113 3.960 -0.058 0.000 0.291 8 G HA3 0.187 4.113 3.960 -0.058 0.000 0.291 8 G C 0.765 175.644 174.900 -0.036 0.000 1.211 8 G CA -0.434 44.664 45.100 -0.004 0.000 0.950 8 G HN 0.124 nan 8.290 nan 0.000 0.504 9 K N -1.072 119.274 120.400 -0.091 0.000 2.283 9 K HA -0.058 4.227 4.320 -0.058 0.000 0.202 9 K C 1.686 178.127 176.600 -0.265 0.000 1.048 9 K CA 1.617 57.800 56.287 -0.174 0.000 0.948 9 K CB -0.326 32.002 32.500 -0.286 0.000 0.742 9 K HN 0.668 nan 8.250 nan 0.000 0.458 10 H N -1.291 117.719 119.070 -0.101 0.000 2.592 10 H HA 0.158 4.678 4.556 -0.060 0.000 0.265 10 H C 0.108 175.083 175.328 -0.588 0.000 0.955 10 H CA 0.634 56.489 56.048 -0.320 0.000 1.175 10 H CB 0.373 30.034 29.762 -0.169 0.000 1.433 10 H HN 0.394 nan 8.280 nan 0.000 0.537 11 N N -0.771 117.812 118.700 -0.195 0.000 2.142 11 N HA 0.089 4.794 4.740 -0.058 0.000 0.233 11 N C 0.610 176.237 175.510 0.194 0.000 1.335 11 N CA 0.183 53.219 53.050 -0.022 0.000 0.837 11 N CB -0.091 38.432 38.487 0.061 0.000 1.238 11 N HN 0.119 nan 8.380 nan 0.000 0.501 12 G N 1.403 110.257 108.800 0.089 0.000 2.611 12 G HA2 0.290 4.215 3.960 -0.058 0.000 0.273 12 G HA3 0.290 4.215 3.960 -0.058 0.000 0.273 12 G C -1.425 173.127 174.900 -0.581 0.000 1.305 12 G CA -1.076 43.978 45.100 -0.077 0.000 1.010 12 G HN -0.094 nan 8.290 nan 0.000 0.509 13 P HA -0.213 nan 4.420 nan 0.000 0.220 13 P C 1.815 178.643 177.300 -0.787 0.000 1.155 13 P CA 1.887 63.992 63.100 -1.659 0.000 0.880 13 P CB 0.141 31.253 31.700 -0.980 0.000 0.790 14 E N -1.514 118.441 120.200 -0.409 0.000 2.338 14 E HA -0.206 4.109 4.350 -0.058 0.000 0.197 14 E C 1.277 177.786 176.600 -0.152 0.000 1.007 14 E CA 1.396 57.644 56.400 -0.252 0.000 0.849 14 E CB -1.180 28.349 29.700 -0.285 0.000 0.774 14 E HN 0.492 nan 8.360 nan 0.000 0.506 15 H N -1.605 117.454 119.070 -0.019 0.000 2.622 15 H HA 0.071 4.593 4.556 -0.056 0.000 0.269 15 H C 0.954 176.399 175.328 0.196 0.000 0.977 15 H CA -0.014 56.090 56.048 0.093 0.000 1.179 15 H CB 0.054 29.875 29.762 0.098 0.000 1.458 15 H HN 0.177 nan 8.280 nan 0.000 0.531 16 W N 1.789 123.205 121.300 0.194 0.000 2.363 16 W HA -0.146 4.479 4.660 -0.058 0.000 0.296 16 W C 2.434 179.049 176.519 0.161 0.000 1.212 16 W CA 1.414 58.863 57.345 0.172 0.000 1.260 16 W CB -1.221 28.291 29.460 0.085 0.000 1.131 16 W HN 0.561 nan 8.180 nan 0.000 0.530 17 H N -0.757 118.495 119.070 0.303 0.000 2.489 17 H HA -0.056 4.465 4.556 -0.057 0.000 0.295 17 H C 1.807 177.201 175.328 0.108 0.000 1.082 17 H CA 1.882 58.038 56.048 0.180 0.000 1.295 17 H CB -0.593 29.229 29.762 0.099 0.000 1.380 17 H HN 0.045 nan 8.280 nan 0.000 0.548 18 K N 0.022 120.157 120.400 -0.442 0.000 2.097 18 K HA -0.095 4.191 4.320 -0.058 0.000 0.205 18 K C 1.243 177.717 176.600 -0.210 0.000 1.050 18 K CA 1.413 57.494 56.287 -0.343 0.000 0.938 18 K CB 0.188 32.505 32.500 -0.306 0.000 0.718 18 K HN 0.431 nan 8.250 nan 0.000 0.442 19 D N -0.793 119.460 120.400 -0.245 0.000 2.338 19 D HA 0.029 4.635 4.640 -0.058 0.000 0.208 19 D C -0.311 175.447 176.300 -0.904 0.000 0.997 19 D CA 0.710 54.362 54.000 -0.579 0.000 0.880 19 D CB 0.498 40.847 40.800 -0.752 0.000 0.980 19 D HN 0.027 nan 8.370 nan 0.000 0.509 20 F N 0.058 119.994 119.950 -0.023 0.000 2.686 20 F HA 0.316 4.807 4.527 -0.060 0.000 0.365 20 F C -1.909 173.913 175.800 0.035 0.000 1.196 20 F CA -2.012 55.973 58.000 -0.026 0.000 1.198 20 F CB 1.813 40.757 39.000 -0.094 0.000 1.454 20 F HN -0.259 nan 8.300 nan 0.000 0.539 21 P HA -0.211 nan 4.420 nan 0.000 0.220 21 P C 1.956 179.339 177.300 0.139 0.000 1.144 21 P CA 1.073 64.249 63.100 0.128 0.000 0.800 21 P CB 0.297 32.038 31.700 0.068 0.000 0.772 22 I N -0.401 120.254 120.570 0.141 0.000 2.700 22 I HA -0.170 3.965 4.170 -0.058 0.000 0.261 22 I C 1.915 178.108 176.117 0.126 0.000 1.219 22 I CA 0.614 61.983 61.300 0.114 0.000 1.463 22 I CB -0.925 37.133 38.000 0.096 0.000 1.092 22 I HN -0.142 nan 8.210 nan 0.000 0.452 23 A N -0.106 122.822 122.820 0.180 0.000 2.032 23 A HA -0.238 4.047 4.320 -0.058 0.000 0.221 23 A C 2.098 179.758 177.584 0.128 0.000 1.165 23 A CA 1.652 53.803 52.037 0.191 0.000 0.645 23 A CB -0.551 18.627 19.000 0.297 0.000 0.807 23 A HN 0.500 nan 8.150 nan 0.000 0.453 24 K N -0.054 120.409 120.400 0.106 0.000 2.500 24 K HA 0.212 4.497 4.320 -0.058 0.000 0.206 24 K C 0.850 177.479 176.600 0.048 0.000 1.034 24 K CA 0.110 56.428 56.287 0.051 0.000 1.179 24 K CB 0.344 32.858 32.500 0.024 0.000 0.884 24 K HN 0.413 nan 8.250 nan 0.000 0.493 25 G N 0.726 109.564 108.800 0.063 0.000 2.621 25 G HA2 -0.053 3.873 3.960 -0.058 0.000 0.271 25 G HA3 -0.053 3.873 3.960 -0.058 0.000 0.271 25 G C 0.520 175.452 174.900 0.053 0.000 1.236 25 G CA -0.326 44.808 45.100 0.057 0.000 0.958 25 G HN 0.083 nan 8.290 nan 0.000 0.512 26 E N -0.341 119.890 120.200 0.053 0.000 2.274 26 E HA -0.079 4.236 4.350 -0.058 0.000 0.194 26 E C 1.249 177.894 176.600 0.076 0.000 0.996 26 E CA 0.497 56.929 56.400 0.054 0.000 0.840 26 E CB 0.112 29.840 29.700 0.048 0.000 0.772 26 E HN 0.588 nan 8.360 nan 0.000 0.491 27 R N 0.655 121.212 120.500 0.094 0.000 2.782 27 R HA 0.303 4.608 4.340 -0.058 0.000 0.293 27 R C -0.224 176.174 176.300 0.163 0.000 1.333 27 R CA -0.515 55.668 56.100 0.138 0.000 1.479 27 R CB 0.457 30.842 30.300 0.141 0.000 1.306 27 R HN -0.201 nan 8.270 nan 0.000 0.654 28 Q N 0.881 120.763 119.800 0.136 0.000 2.260 28 Q HA 0.402 4.707 4.340 -0.058 0.000 0.242 28 Q C -0.423 175.667 176.000 0.150 0.000 0.932 28 Q CA -0.158 55.726 55.803 0.136 0.000 0.891 28 Q CB 2.122 30.917 28.738 0.095 0.000 1.222 28 Q HN 0.351 nan 8.270 nan 0.000 0.453 29 S N 1.942 117.727 115.700 0.142 0.000 2.599 29 S HA 0.659 5.095 4.470 -0.058 0.000 0.294 29 S C -2.373 172.206 174.600 -0.035 0.000 1.094 29 S CA -1.122 57.103 58.200 0.043 0.000 0.931 29 S CB 2.138 65.378 63.200 0.068 0.000 1.093 29 S HN 0.443 nan 8.310 nan 0.000 0.488 30 P HA 0.509 nan 4.420 nan 0.000 0.282 30 P C -0.953 176.133 177.300 -0.356 0.000 1.287 30 P CA -0.437 62.290 63.100 -0.622 0.000 0.792 30 P CB 0.612 31.748 31.700 -0.941 0.000 1.163 31 V N -4.285 115.397 119.914 -0.387 0.000 3.160 31 V HA 0.574 4.659 4.120 -0.058 0.000 0.310 31 V C -0.849 175.126 176.094 -0.200 0.000 1.181 31 V CA -1.083 61.057 62.300 -0.266 0.000 1.047 31 V CB 1.475 33.058 31.823 -0.400 0.000 1.068 31 V HN 0.436 nan 8.190 nan 0.000 0.441 32 D N 0.569 120.865 120.400 -0.174 0.000 2.264 32 D HA 0.483 5.088 4.640 -0.058 0.000 0.250 32 D C -0.470 175.709 176.300 -0.201 0.000 1.113 32 D CA -0.221 53.691 54.000 -0.147 0.000 0.871 32 D CB 1.095 41.824 40.800 -0.120 0.000 1.167 32 D HN 0.642 nan 8.370 nan 0.000 0.447 33 I N 3.340 123.768 120.570 -0.238 0.000 2.291 33 I HA 0.119 4.255 4.170 -0.058 0.000 0.290 33 I C -0.031 175.893 176.117 -0.322 0.000 1.050 33 I CA -0.562 60.510 61.300 -0.380 0.000 1.245 33 I CB 0.881 38.467 38.000 -0.689 0.000 1.405 33 I HN 0.355 nan 8.210 nan 0.000 0.478 34 D N 5.084 125.351 120.400 -0.222 0.000 2.352 34 D HA 0.011 4.616 4.640 -0.058 0.000 0.245 34 D C 1.513 177.730 176.300 -0.139 0.000 1.224 34 D CA -0.147 53.777 54.000 -0.128 0.000 0.879 34 D CB 1.127 41.890 40.800 -0.061 0.000 1.057 34 D HN 0.648 nan 8.370 nan 0.000 0.491 35 T N 1.200 115.652 114.554 -0.171 0.000 2.929 35 T HA -0.188 4.128 4.350 -0.058 0.000 0.271 35 T C 1.427 176.019 174.700 -0.182 0.000 1.085 35 T CA 1.044 63.061 62.100 -0.137 0.000 1.125 35 T CB -0.242 68.570 68.868 -0.092 0.000 0.874 35 T HN 0.483 nan 8.240 nan 0.000 0.494 36 H N 1.403 120.493 119.070 0.033 0.000 2.482 36 H HA 0.115 4.636 4.556 -0.057 0.000 0.286 36 H C 2.452 177.791 175.328 0.018 0.000 1.017 36 H CA 1.709 57.774 56.048 0.029 0.000 1.322 36 H CB -0.086 29.686 29.762 0.016 0.000 1.426 36 H HN 0.674 nan 8.280 nan 0.000 0.546 37 T N -1.854 112.756 114.554 0.093 0.000 3.069 37 T HA 0.442 4.758 4.350 -0.058 0.000 0.252 37 T C 0.984 175.704 174.700 0.033 0.000 1.053 37 T CA -0.053 62.080 62.100 0.056 0.000 0.964 37 T CB 0.001 68.889 68.868 0.034 0.000 1.005 37 T HN 0.254 nan 8.240 nan 0.000 0.532 38 A N 1.971 124.810 122.820 0.031 0.000 2.450 38 A HA 0.471 4.757 4.320 -0.058 0.000 0.255 38 A C 0.485 178.105 177.584 0.060 0.000 1.096 38 A CA -0.458 51.611 52.037 0.053 0.000 0.778 38 A CB 0.262 19.328 19.000 0.109 0.000 1.031 38 A HN 0.180 nan 8.150 nan 0.000 0.494 39 K N 2.626 123.059 120.400 0.056 0.000 2.285 39 K HA 0.125 4.410 4.320 -0.058 0.000 0.286 39 K C -0.962 175.653 176.600 0.026 0.000 1.072 39 K CA -0.285 56.025 56.287 0.038 0.000 0.913 39 K CB 0.314 32.825 32.500 0.018 0.000 1.067 39 K HN 0.658 nan 8.250 nan 0.000 0.479 40 Y N 3.480 123.724 120.300 -0.094 0.000 2.544 40 Y HA 0.030 4.545 4.550 -0.058 0.000 0.330 40 Y C -0.364 175.479 175.900 -0.095 0.000 1.136 40 Y CA -0.301 57.706 58.100 -0.154 0.000 1.417 40 Y CB 0.408 38.774 38.460 -0.157 0.000 1.229 40 Y HN 0.473 nan 8.280 nan 0.000 0.532 41 D N 9.020 129.025 120.400 -0.658 0.000 2.471 41 D HA 0.288 4.894 4.640 -0.058 0.000 0.245 41 D C -2.123 173.713 176.300 -0.775 0.000 1.116 41 D CA -2.411 51.243 54.000 -0.578 0.000 0.853 41 D CB 1.967 42.627 40.800 -0.233 0.000 1.123 41 D HN 0.376 nan 8.370 nan 0.000 0.540 42 P HA -0.102 nan 4.420 nan 0.000 0.222 42 P C 1.064 178.251 177.300 -0.188 0.000 1.153 42 P CA 0.570 63.392 63.100 -0.464 0.000 0.798 42 P CB 0.168 31.697 31.700 -0.285 0.000 0.796 43 S N -0.772 114.831 115.700 -0.161 0.000 2.595 43 S HA -0.015 4.420 4.470 -0.058 0.000 0.235 43 S C 0.951 175.524 174.600 -0.045 0.000 0.974 43 S CA -0.037 58.117 58.200 -0.078 0.000 0.942 43 S CB -1.351 61.812 63.200 -0.062 0.000 0.766 43 S HN 0.065 nan 8.310 nan 0.000 0.536 44 L N 2.582 123.773 121.223 -0.054 0.000 2.360 44 L HA 0.278 4.584 4.340 -0.058 0.000 0.276 44 L C 0.400 177.299 176.870 0.049 0.000 1.121 44 L CA -0.561 54.291 54.840 0.020 0.000 0.845 44 L CB 0.499 42.577 42.059 0.031 0.000 1.143 44 L HN 0.082 nan 8.230 nan 0.000 0.452 45 K N 4.632 125.070 120.400 0.064 0.000 2.120 45 K HA 0.372 4.657 4.320 -0.058 0.000 0.245 45 K C -2.186 174.478 176.600 0.107 0.000 1.024 45 K CA -1.866 54.455 56.287 0.057 0.000 0.906 45 K CB -0.083 32.433 32.500 0.026 0.000 1.051 45 K HN 0.300 nan 8.250 nan 0.000 0.491 46 P HA 0.192 nan 4.420 nan 0.000 0.277 46 P C -0.064 177.268 177.300 0.053 0.000 1.240 46 P CA -0.385 62.777 63.100 0.104 0.000 0.798 46 P CB 0.649 32.377 31.700 0.046 0.000 0.979 47 L N 1.070 122.320 121.223 0.044 0.000 2.439 47 L HA 0.154 4.459 4.340 -0.058 0.000 0.269 47 L C 1.073 177.872 176.870 -0.118 0.000 1.179 47 L CA 0.339 55.107 54.840 -0.120 0.000 0.828 47 L CB 0.509 42.444 42.059 -0.208 0.000 1.106 47 L HN 0.426 nan 8.230 nan 0.000 0.467 48 S N 2.481 118.086 115.700 -0.158 0.000 2.669 48 S HA 0.498 4.934 4.470 -0.058 0.000 0.315 48 S C -0.773 173.693 174.600 -0.222 0.000 1.106 48 S CA -0.657 57.452 58.200 -0.151 0.000 1.107 48 S CB 0.790 63.924 63.200 -0.111 0.000 0.990 48 S HN 0.269 nan 8.310 nan 0.000 0.471 49 V N 5.048 124.791 119.914 -0.286 0.000 2.347 49 V HA 0.477 4.563 4.120 -0.058 0.000 0.280 49 V C -0.181 175.650 176.094 -0.437 0.000 1.021 49 V CA -0.635 61.372 62.300 -0.487 0.000 0.847 49 V CB 1.435 32.866 31.823 -0.653 0.000 0.990 49 V HN 0.868 nan 8.190 nan 0.000 0.444 50 S N 5.182 120.692 115.700 -0.317 0.000 2.516 50 S HA 0.459 4.895 4.470 -0.058 0.000 0.268 50 S C -0.338 174.321 174.600 0.099 0.000 1.251 50 S CA -0.425 57.707 58.200 -0.113 0.000 1.153 50 S CB 0.163 63.336 63.200 -0.045 0.000 1.009 50 S HN 0.648 nan 8.310 nan 0.000 0.479 51 Y N 1.735 122.011 120.300 -0.039 0.000 2.584 51 Y HA 0.125 4.642 4.550 -0.055 0.000 0.254 51 Y C 1.775 177.662 175.900 -0.021 0.000 1.177 51 Y CA -1.623 56.454 58.100 -0.037 0.000 1.216 51 Y CB -0.370 38.059 38.460 -0.050 0.000 1.172 51 Y HN 0.600 nan 8.280 nan 0.000 0.529 52 D N -0.647 119.826 120.400 0.122 0.000 2.221 52 D HA -0.181 4.424 4.640 -0.058 0.000 0.204 52 D C 0.955 177.290 176.300 0.059 0.000 0.982 52 D CA 1.031 55.070 54.000 0.066 0.000 0.857 52 D CB 0.222 41.040 40.800 0.031 0.000 0.934 52 D HN 0.214 nan 8.370 nan 0.000 0.475 53 Q N 0.210 120.052 119.800 0.070 0.000 2.157 53 Q HA 0.380 4.686 4.340 -0.058 0.000 0.229 53 Q C -0.329 175.718 176.000 0.079 0.000 0.827 53 Q CA -0.405 55.434 55.803 0.061 0.000 1.055 53 Q CB 1.026 29.793 28.738 0.048 0.000 1.157 53 Q HN 0.323 nan 8.270 nan 0.000 0.482 54 A N 0.545 123.420 122.820 0.093 0.000 2.520 54 A HA 0.336 4.622 4.320 -0.058 0.000 0.235 54 A C -0.000 177.706 177.584 0.204 0.000 1.065 54 A CA 0.554 52.667 52.037 0.127 0.000 0.764 54 A CB 0.305 19.343 19.000 0.063 0.000 1.002 54 A HN 0.161 nan 8.150 nan 0.000 0.502 55 T N 2.111 116.843 114.554 0.298 0.000 3.009 55 T HA 0.431 4.747 4.350 -0.058 0.000 0.346 55 T C 0.020 174.837 174.700 0.194 0.000 1.092 55 T CA -0.114 62.112 62.100 0.210 0.000 1.080 55 T CB 0.469 69.415 68.868 0.129 0.000 1.037 55 T HN 0.936 nan 8.240 nan 0.000 0.487 56 S N 2.982 118.688 115.700 0.011 0.000 2.592 56 S HA 0.541 4.977 4.470 -0.058 0.000 0.271 56 S C 0.845 175.340 174.600 -0.174 0.000 1.326 56 S CA -0.784 57.168 58.200 -0.413 0.000 1.024 56 S CB 0.966 63.923 63.200 -0.404 0.000 0.921 56 S HN 0.559 nan 8.310 nan 0.000 0.527 57 L N 0.705 121.820 121.223 -0.179 0.000 2.675 57 L HA 0.462 4.768 4.340 -0.058 0.000 0.178 57 L C 1.223 178.078 176.870 -0.025 0.000 1.135 57 L CA -0.026 54.775 54.840 -0.066 0.000 0.855 57 L CB 0.024 42.062 42.059 -0.036 0.000 1.235 57 L HN 0.553 nan 8.230 nan 0.000 0.499 58 R N -0.412 120.065 120.500 -0.038 0.000 2.817 58 R HA 0.607 4.913 4.340 -0.058 0.000 0.268 58 R C -1.581 174.683 176.300 -0.060 0.000 1.027 58 R CA -0.721 55.376 56.100 -0.005 0.000 0.928 58 R CB 3.135 33.417 30.300 -0.030 0.000 1.228 58 R HN -0.038 nan 8.270 nan 0.000 0.469 59 I N 2.789 123.294 120.570 -0.109 0.000 2.509 59 I HA 0.520 4.655 4.170 -0.058 0.000 0.293 59 I C -1.482 174.543 176.117 -0.154 0.000 1.020 59 I CA -0.895 60.251 61.300 -0.257 0.000 1.088 59 I CB 1.520 39.142 38.000 -0.628 0.000 1.267 59 I HN 0.577 nan 8.210 nan 0.000 0.430 60 L N 4.883 126.044 121.223 -0.103 0.000 2.424 60 L HA 0.682 4.987 4.340 -0.058 0.000 0.258 60 L C -1.662 175.201 176.870 -0.013 0.000 0.995 60 L CA -0.809 53.997 54.840 -0.058 0.000 0.821 60 L CB 1.945 43.977 42.059 -0.045 0.000 1.383 60 L HN 0.531 nan 8.230 nan 0.000 0.410 61 N N 1.526 120.218 118.700 -0.012 0.000 2.444 61 N HA 0.278 4.983 4.740 -0.058 0.000 0.262 61 N C -0.521 174.981 175.510 -0.014 0.000 0.974 61 N CA -0.520 52.536 53.050 0.010 0.000 0.933 61 N CB 1.179 39.666 38.487 0.001 0.000 1.137 61 N HN 0.874 nan 8.380 nan 0.000 0.498 62 N N 2.958 121.652 118.700 -0.010 0.000 2.235 62 N HA 0.171 4.877 4.740 -0.058 0.000 0.209 62 N C 0.986 176.407 175.510 -0.149 0.000 1.122 62 N CA 0.317 53.346 53.050 -0.034 0.000 0.845 62 N CB 0.028 38.533 38.487 0.029 0.000 1.004 62 N HN 0.692 nan 8.380 nan 0.000 0.499 63 G N -0.454 108.266 108.800 -0.134 0.000 2.176 63 G HA2 -0.330 3.595 3.960 -0.058 0.000 0.253 63 G HA3 -0.330 3.595 3.960 -0.058 0.000 0.253 63 G C 0.532 175.236 174.900 -0.327 0.000 0.979 63 G CA 0.681 45.639 45.100 -0.236 0.000 0.641 63 G HN 0.620 nan 8.290 nan 0.000 0.530 64 H N -0.493 118.649 119.070 0.120 0.000 3.266 64 H HA 0.656 5.211 4.556 -0.003 0.000 0.246 64 H C 1.024 176.495 175.328 0.238 0.000 0.998 64 H CA 0.875 57.055 56.048 0.221 0.000 1.152 64 H CB 1.122 30.936 29.762 0.086 0.000 1.466 64 H HN 1.072 nan 8.280 nan 0.000 0.481 65 A N 0.489 123.406 122.820 0.163 0.000 2.515 65 A HA 0.420 4.705 4.320 -0.058 0.000 0.292 65 A C -1.693 175.878 177.584 -0.022 0.000 1.065 65 A CA -0.906 51.123 52.037 -0.013 0.000 0.641 65 A CB 0.076 18.972 19.000 -0.173 0.000 1.306 65 A HN 0.211 nan 8.150 nan 0.000 0.441 66 F N 0.969 120.905 119.950 -0.024 0.000 2.379 66 F HA 0.797 5.278 4.527 -0.075 0.000 0.332 66 F C -0.119 175.619 175.800 -0.103 0.000 1.096 66 F CA -0.659 57.292 58.000 -0.081 0.000 1.105 66 F CB 1.151 40.092 39.000 -0.097 0.000 1.189 66 F HN 0.447 nan 8.300 nan 0.000 0.515 67 N N 2.453 121.179 118.700 0.043 0.000 2.249 67 N HA 0.410 5.116 4.740 -0.058 0.000 0.296 67 N C -1.773 173.647 175.510 -0.150 0.000 1.051 67 N CA -0.633 52.363 53.050 -0.091 0.000 0.815 67 N CB 2.791 41.245 38.487 -0.054 0.000 1.487 67 N HN 0.445 nan 8.380 nan 0.000 0.475 68 V N 1.914 121.605 119.914 -0.372 0.000 2.370 68 V HA 0.277 4.362 4.120 -0.058 0.000 0.283 68 V C 0.072 176.033 176.094 -0.222 0.000 1.023 68 V CA -0.536 61.510 62.300 -0.423 0.000 0.857 68 V CB 1.348 32.718 31.823 -0.755 0.000 0.985 68 V HN 0.588 nan 8.190 nan 0.000 0.443 69 E N 3.727 123.810 120.200 -0.195 0.000 2.214 69 E HA 0.651 4.967 4.350 -0.058 0.000 0.274 69 E C -1.412 175.083 176.600 -0.176 0.000 0.977 69 E CA -0.359 56.007 56.400 -0.057 0.000 0.827 69 E CB 1.876 31.554 29.700 -0.036 0.000 1.130 69 E HN 0.502 nan 8.360 nan 0.000 0.394 70 F N 0.535 120.515 119.950 0.050 0.000 2.561 70 F HA 0.192 4.685 4.527 -0.056 0.000 0.321 70 F C 0.149 175.988 175.800 0.066 0.000 1.065 70 F CA -1.152 56.888 58.000 0.066 0.000 0.934 70 F CB 1.307 40.340 39.000 0.054 0.000 1.215 70 F HN 0.306 nan 8.300 nan 0.000 0.471 71 D N 1.553 122.099 120.400 0.244 0.000 2.346 71 D HA 0.074 4.679 4.640 -0.058 0.000 0.260 71 D C -0.072 176.350 176.300 0.203 0.000 1.252 71 D CA -0.063 54.043 54.000 0.176 0.000 0.895 71 D CB 0.373 41.250 40.800 0.128 0.000 1.097 71 D HN 0.508 nan 8.370 nan 0.000 0.489 72 D N 1.227 121.762 120.400 0.225 0.000 2.643 72 D HA -0.034 4.572 4.640 -0.058 0.000 0.244 72 D C 0.898 177.364 176.300 0.277 0.000 1.257 72 D CA -0.218 53.939 54.000 0.263 0.000 0.831 72 D CB -0.322 40.742 40.800 0.439 0.000 1.043 72 D HN 0.223 nan 8.370 nan 0.000 0.488 73 S N -0.846 114.970 115.700 0.192 0.000 2.453 73 S HA -0.039 4.396 4.470 -0.058 0.000 0.231 73 S C 0.733 175.416 174.600 0.138 0.000 1.005 73 S CA 0.348 58.649 58.200 0.168 0.000 0.949 73 S CB -0.141 63.129 63.200 0.116 0.000 0.774 73 S HN 0.321 nan 8.310 nan 0.000 0.510 74 Q N -0.090 119.773 119.800 0.105 0.000 2.553 74 Q HA 0.411 4.716 4.340 -0.058 0.000 0.293 74 Q C -1.909 174.107 176.000 0.027 0.000 1.038 74 Q CA -0.934 54.906 55.803 0.061 0.000 0.777 74 Q CB 0.986 29.755 28.738 0.051 0.000 1.487 74 Q HN -0.015 nan 8.270 nan 0.000 0.426 75 D N 1.441 121.840 120.400 -0.002 0.000 2.541 75 D HA 0.059 4.664 4.640 -0.058 0.000 0.231 75 D C 0.008 176.313 176.300 0.008 0.000 1.163 75 D CA 0.485 54.471 54.000 -0.023 0.000 1.077 75 D CB 0.336 41.114 40.800 -0.036 0.000 1.110 75 D HN 0.326 nan 8.370 nan 0.000 0.499 76 K N 0.285 120.700 120.400 0.025 0.000 2.287 76 K HA 0.253 4.538 4.320 -0.058 0.000 0.199 76 K C 0.574 177.211 176.600 0.062 0.000 1.061 76 K CA 0.245 56.559 56.287 0.045 0.000 0.976 76 K CB 0.792 33.329 32.500 0.061 0.000 0.898 76 K HN 0.153 nan 8.250 nan 0.000 0.492 77 A N 1.870 124.721 122.820 0.051 0.000 2.466 77 A HA 0.491 4.776 4.320 -0.058 0.000 0.291 77 A C -0.543 177.135 177.584 0.157 0.000 1.234 77 A CA -0.680 51.424 52.037 0.113 0.000 0.752 77 A CB 0.565 19.467 19.000 -0.163 0.000 1.153 77 A HN 0.018 nan 8.150 nan 0.000 0.458 78 V N 0.227 120.269 119.914 0.214 0.000 3.126 78 V HA 0.935 5.020 4.120 -0.058 0.000 0.314 78 V C -1.091 175.064 176.094 0.102 0.000 1.138 78 V CA -1.084 61.304 62.300 0.146 0.000 1.034 78 V CB 1.819 33.654 31.823 0.020 0.000 1.075 78 V HN 0.878 nan 8.190 nan 0.000 0.442 79 L N 1.914 123.137 121.223 0.001 0.000 2.385 79 L HA 0.837 5.142 4.340 -0.058 0.000 0.273 79 L C -0.380 176.412 176.870 -0.130 0.000 0.990 79 L CA -0.050 54.674 54.840 -0.193 0.000 0.821 79 L CB 1.560 43.299 42.059 -0.534 0.000 1.279 79 L HN 0.995 nan 8.230 nan 0.000 0.412 80 K N 2.643 122.953 120.400 -0.150 0.000 2.430 80 K HA 0.908 5.193 4.320 -0.058 0.000 0.268 80 K C -0.255 176.265 176.600 -0.133 0.000 1.043 80 K CA -0.654 55.576 56.287 -0.095 0.000 0.899 80 K CB 1.507 33.970 32.500 -0.062 0.000 1.472 80 K HN 0.882 nan 8.250 nan 0.000 0.451 81 G N -0.085 108.660 108.800 -0.091 0.000 2.598 81 G HA2 0.105 4.031 3.960 -0.058 0.000 0.244 81 G HA3 0.105 4.031 3.960 -0.058 0.000 0.244 81 G C 0.502 175.335 174.900 -0.113 0.000 1.302 81 G CA 0.046 45.097 45.100 -0.082 0.000 0.903 81 G HN 1.379 nan 8.290 nan 0.000 0.575 82 G N -0.805 107.957 108.800 -0.063 0.000 2.596 82 G HA2 -0.036 3.890 3.960 -0.058 0.000 0.295 82 G HA3 -0.036 3.890 3.960 -0.058 0.000 0.295 82 G C -0.397 174.500 174.900 -0.005 0.000 1.240 82 G CA 1.591 46.669 45.100 -0.037 0.000 0.985 82 G HN 1.616 nan 8.290 nan 0.000 0.555 83 P HA 0.257 nan 4.420 nan 0.000 0.257 83 P C 0.598 177.863 177.300 -0.059 0.000 1.281 83 P CA 0.208 63.304 63.100 -0.006 0.000 0.826 83 P CB -0.060 31.655 31.700 0.025 0.000 1.237 84 L N 0.127 121.283 121.223 -0.111 0.000 2.399 84 L HA 0.381 4.686 4.340 -0.058 0.000 0.266 84 L C -0.017 176.862 176.870 0.014 0.000 1.114 84 L CA -0.303 54.482 54.840 -0.091 0.000 0.804 84 L CB 0.476 42.398 42.059 -0.228 0.000 1.146 84 L HN -0.252 nan 8.230 nan 0.000 0.451 85 D N 1.201 121.662 120.400 0.100 0.000 2.481 85 D HA 0.609 5.215 4.640 -0.058 0.000 0.246 85 D C 0.072 176.438 176.300 0.110 0.000 1.109 85 D CA 0.388 54.433 54.000 0.075 0.000 0.845 85 D CB 1.764 42.596 40.800 0.054 0.000 1.160 85 D HN 0.800 nan 8.370 nan 0.000 0.534 86 G N 1.485 110.313 108.800 0.048 0.000 2.655 86 G HA2 -0.087 3.838 3.960 -0.058 0.000 0.680 86 G HA3 -0.087 3.838 3.960 -0.058 0.000 0.680 86 G C -0.532 174.390 174.900 0.036 0.000 1.302 86 G CA -0.997 44.094 45.100 -0.016 0.000 0.872 86 G HN 0.412 nan 8.290 nan 0.000 0.540 87 T N 0.863 115.368 114.554 -0.083 0.000 2.795 87 T HA 0.617 4.933 4.350 -0.058 0.000 0.282 87 T C -0.937 173.659 174.700 -0.173 0.000 0.980 87 T CA 0.075 62.142 62.100 -0.054 0.000 1.012 87 T CB 1.097 69.902 68.868 -0.104 0.000 0.936 87 T HN 0.479 nan 8.240 nan 0.000 0.457 88 Y N 1.727 121.921 120.300 -0.177 0.000 2.341 88 Y HA 0.462 4.977 4.550 -0.059 0.000 0.338 88 Y C 0.836 176.626 175.900 -0.184 0.000 0.965 88 Y CA -1.061 56.925 58.100 -0.190 0.000 1.108 88 Y CB 1.234 39.616 38.460 -0.131 0.000 1.180 88 Y HN 0.357 nan 8.280 nan 0.000 0.458 89 R N 2.545 122.841 120.500 -0.341 0.000 2.349 89 R HA 0.357 4.663 4.340 -0.058 0.000 0.299 89 R C -0.969 175.225 176.300 -0.178 0.000 1.027 89 R CA -1.149 54.748 56.100 -0.337 0.000 0.958 89 R CB 1.155 31.027 30.300 -0.712 0.000 1.047 89 R HN 0.524 nan 8.270 nan 0.000 0.468 90 L N 4.405 125.556 121.223 -0.119 0.000 2.418 90 L HA 0.079 4.385 4.340 -0.058 0.000 0.274 90 L C 0.550 177.332 176.870 -0.147 0.000 1.135 90 L CA 0.838 55.446 54.840 -0.388 0.000 0.870 90 L CB 0.420 42.095 42.059 -0.640 0.000 1.154 90 L HN 0.782 nan 8.230 nan 0.000 0.462 91 I N 2.807 123.370 120.570 -0.013 0.000 3.445 91 I HA 0.160 4.295 4.170 -0.058 0.000 0.288 91 I C -0.148 176.097 176.117 0.214 0.000 1.198 91 I CA 0.114 61.526 61.300 0.187 0.000 1.417 91 I CB 0.282 38.460 38.000 0.296 0.000 1.205 91 I HN 0.902 nan 8.210 nan 0.000 0.448 92 Q N 0.198 120.100 119.800 0.169 0.000 2.756 92 Q HA 0.360 4.666 4.340 -0.058 0.000 0.295 92 Q C -1.278 174.902 176.000 0.300 0.000 0.903 92 Q CA -0.811 55.164 55.803 0.287 0.000 0.768 92 Q CB 1.389 30.214 28.738 0.145 0.000 1.472 92 Q HN 0.136 nan 8.270 nan 0.000 0.416 93 F N -0.354 119.742 119.950 0.243 0.000 2.578 93 F HA 0.883 5.382 4.527 -0.046 0.000 0.311 93 F C -1.235 174.601 175.800 0.061 0.000 1.094 93 F CA -0.488 57.579 58.000 0.111 0.000 0.923 93 F CB 1.951 41.038 39.000 0.144 0.000 1.230 93 F HN 0.856 nan 8.300 nan 0.000 0.450 94 H N 3.152 122.291 119.070 0.115 0.000 2.960 94 H HA 0.642 5.166 4.556 -0.053 0.000 0.338 94 H C -1.805 173.325 175.328 -0.330 0.000 1.261 94 H CA -1.318 54.511 56.048 -0.365 0.000 1.136 94 H CB 2.193 31.766 29.762 -0.314 0.000 1.875 94 H HN 0.990 nan 8.280 nan 0.000 0.550 95 M N 1.455 120.700 119.600 -0.592 0.000 2.457 95 M HA 0.343 4.788 4.480 -0.058 0.000 0.300 95 M C -1.835 174.222 176.300 -0.405 0.000 1.141 95 M CA -0.604 54.451 55.300 -0.408 0.000 0.901 95 M CB 2.595 34.971 32.600 -0.373 0.000 1.687 95 M HN 0.686 nan 8.290 nan 0.000 0.449 96 H N 3.132 122.173 119.070 -0.048 0.000 2.466 96 H HA 0.679 5.204 4.556 -0.051 0.000 0.338 96 H C -1.220 174.143 175.328 0.058 0.000 1.091 96 H CA -0.585 55.500 56.048 0.063 0.000 1.207 96 H CB 1.899 31.737 29.762 0.126 0.000 1.466 96 H HN 0.500 nan 8.280 nan 0.000 0.493 97 V N 1.517 121.545 119.914 0.190 0.000 2.962 97 V HA 0.557 4.642 4.120 -0.058 0.000 0.313 97 V C 0.626 176.860 176.094 0.233 0.000 1.099 97 V CA -1.002 61.393 62.300 0.158 0.000 0.971 97 V CB 2.238 34.138 31.823 0.129 0.000 1.028 97 V HN 0.913 nan 8.190 nan 0.000 0.430 98 G N 0.383 109.289 108.800 0.177 0.000 2.552 98 G HA2 0.513 4.438 3.960 -0.058 0.000 0.318 98 G HA3 0.513 4.438 3.960 -0.058 0.000 0.318 98 G C 0.766 175.774 174.900 0.181 0.000 1.240 98 G CA 0.263 45.504 45.100 0.235 0.000 1.002 98 G HN 0.922 nan 8.290 nan 0.000 0.493 99 S N -1.364 114.450 115.700 0.190 0.000 2.478 99 S HA 0.277 4.713 4.470 -0.058 0.000 0.222 99 S C 0.691 175.351 174.600 0.101 0.000 1.008 99 S CA 0.039 58.317 58.200 0.130 0.000 0.928 99 S CB -0.213 63.064 63.200 0.128 0.000 0.781 99 S HN 0.304 nan 8.310 nan 0.000 0.518 100 L N 0.987 122.269 121.223 0.098 0.000 2.371 100 L HA 0.500 4.805 4.340 -0.058 0.000 0.262 100 L C -0.018 176.881 176.870 0.047 0.000 1.006 100 L CA -0.899 53.980 54.840 0.065 0.000 0.818 100 L CB 1.616 43.709 42.059 0.057 0.000 1.354 100 L HN -0.165 nan 8.230 nan 0.000 0.415 101 D N 1.399 121.819 120.400 0.034 0.000 2.263 101 D HA -0.090 4.516 4.640 -0.058 0.000 0.208 101 D C 1.682 177.973 176.300 -0.014 0.000 0.971 101 D CA 1.206 55.220 54.000 0.024 0.000 0.867 101 D CB 0.113 40.928 40.800 0.025 0.000 0.929 101 D HN 0.795 nan 8.370 nan 0.000 0.492 102 G N -0.236 108.547 108.800 -0.029 0.000 3.088 102 G HA2 0.037 3.962 3.960 -0.058 0.000 0.212 102 G HA3 0.037 3.962 3.960 -0.058 0.000 0.212 102 G C 0.345 175.176 174.900 -0.115 0.000 1.173 102 G CA -0.106 44.949 45.100 -0.075 0.000 0.779 102 G HN 0.349 nan 8.290 nan 0.000 0.540 103 Q N -3.327 116.408 119.800 -0.108 0.000 2.534 103 Q HA 0.614 4.919 4.340 -0.058 0.000 0.290 103 Q C 0.102 175.951 176.000 -0.251 0.000 0.991 103 Q CA -0.532 55.126 55.803 -0.241 0.000 0.783 103 Q CB 1.486 30.141 28.738 -0.139 0.000 1.470 103 Q HN 0.375 nan 8.270 nan 0.000 0.406 104 G N 0.588 109.024 108.800 -0.606 0.000 3.345 104 G HA2 -0.166 3.760 3.960 -0.058 0.000 0.199 104 G HA3 -0.166 3.760 3.960 -0.058 0.000 0.199 104 G C 0.074 174.769 174.900 -0.342 0.000 1.057 104 G CA 0.074 44.949 45.100 -0.375 0.000 0.865 104 G HN 1.161 nan 8.290 nan 0.000 0.449 105 S N 0.548 116.098 115.700 -0.250 0.000 2.603 105 S HA 0.594 5.029 4.470 -0.058 0.000 0.268 105 S C 0.831 175.359 174.600 -0.119 0.000 1.317 105 S CA 0.658 58.854 58.200 -0.007 0.000 1.012 105 S CB 2.058 65.417 63.200 0.264 0.000 0.926 105 S HN 0.392 nan 8.310 nan 0.000 0.539 106 E N 0.507 120.740 120.200 0.054 0.000 2.099 106 E HA 0.038 4.354 4.350 -0.058 0.000 0.191 106 E C -0.132 176.410 176.600 -0.097 0.000 0.962 106 E CA 0.458 56.856 56.400 -0.005 0.000 0.826 106 E CB -0.137 29.538 29.700 -0.042 0.000 0.788 106 E HN 0.765 nan 8.360 nan 0.000 0.461 107 H N 0.727 119.874 119.070 0.128 0.000 2.629 107 H HA 0.143 4.664 4.556 -0.058 0.000 0.357 107 H C -0.046 175.392 175.328 0.183 0.000 1.121 107 H CA 0.373 56.498 56.048 0.127 0.000 1.406 107 H CB 1.004 30.872 29.762 0.177 0.000 1.456 107 H HN -0.002 nan 8.280 nan 0.000 0.579 108 T N -0.590 114.032 114.554 0.114 0.000 2.908 108 T HA 0.581 4.896 4.350 -0.058 0.000 0.290 108 T C -0.743 173.912 174.700 -0.076 0.000 1.034 108 T CA -1.030 61.053 62.100 -0.028 0.000 1.010 108 T CB 1.273 70.079 68.868 -0.103 0.000 1.068 108 T HN 0.260 nan 8.240 nan 0.000 0.481 109 V N 2.671 122.500 119.914 -0.142 0.000 2.334 109 V HA 0.337 4.422 4.120 -0.058 0.000 0.281 109 V C -0.293 175.715 176.094 -0.143 0.000 1.016 109 V CA -0.569 61.627 62.300 -0.173 0.000 0.832 109 V CB 0.619 32.385 31.823 -0.096 0.000 0.999 109 V HN 1.114 nan 8.190 nan 0.000 0.439 110 D N 4.793 125.109 120.400 -0.139 0.000 2.708 110 D HA -0.179 4.427 4.640 -0.058 0.000 0.236 110 D C 1.058 177.304 176.300 -0.090 0.000 1.146 110 D CA 0.946 54.893 54.000 -0.089 0.000 0.662 110 D CB -0.432 40.338 40.800 -0.051 0.000 1.059 110 D HN 0.828 nan 8.370 nan 0.000 0.428 111 K N -2.667 117.669 120.400 -0.108 0.000 3.587 111 K HA -0.245 4.040 4.320 -0.058 0.000 0.294 111 K C 0.551 177.063 176.600 -0.147 0.000 1.279 111 K CA 1.289 57.511 56.287 -0.108 0.000 1.004 111 K CB -1.346 31.106 32.500 -0.080 0.000 1.276 111 K HN 0.558 nan 8.250 nan 0.000 0.459 112 K N 2.401 122.689 120.400 -0.187 0.000 2.322 112 K HA 0.150 4.436 4.320 -0.058 0.000 0.283 112 K C -0.357 176.025 176.600 -0.363 0.000 1.042 112 K CA 0.079 56.195 56.287 -0.286 0.000 0.958 112 K CB 0.537 32.830 32.500 -0.345 0.000 0.984 112 K HN -0.009 nan 8.250 nan 0.000 0.473 113 K N 3.098 123.273 120.400 -0.375 0.000 2.138 113 K HA 0.230 4.515 4.320 -0.058 0.000 0.263 113 K C -0.892 175.438 176.600 -0.450 0.000 0.965 113 K CA -0.645 55.433 56.287 -0.349 0.000 0.868 113 K CB 1.017 33.318 32.500 -0.330 0.000 1.083 113 K HN 0.386 nan 8.250 nan 0.000 0.443 114 Y N -0.366 119.789 120.300 -0.241 0.000 2.545 114 Y HA 0.252 4.767 4.550 -0.059 0.000 0.324 114 Y C 1.337 177.178 175.900 -0.098 0.000 1.220 114 Y CA -0.380 57.628 58.100 -0.154 0.000 1.290 114 Y CB 1.195 39.584 38.460 -0.118 0.000 1.355 114 Y HN 0.731 nan 8.280 nan 0.000 0.516 115 A N 0.656 123.560 122.820 0.140 0.000 1.969 115 A HA 0.358 4.643 4.320 -0.058 0.000 0.218 115 A C 0.728 178.363 177.584 0.086 0.000 1.169 115 A CA 1.656 53.742 52.037 0.082 0.000 0.635 115 A CB -0.552 18.509 19.000 0.102 0.000 0.810 115 A HN 0.732 nan 8.150 nan 0.000 0.445 116 A N -1.694 121.204 122.820 0.131 0.000 2.586 116 A HA 0.658 4.944 4.320 -0.058 0.000 0.290 116 A C -1.038 176.637 177.584 0.152 0.000 1.086 116 A CA -0.278 51.822 52.037 0.106 0.000 0.665 116 A CB 0.765 19.796 19.000 0.052 0.000 1.279 116 A HN 0.205 nan 8.150 nan 0.000 0.423 117 E N 0.448 120.714 120.200 0.110 0.000 2.274 117 E HA 0.515 4.830 4.350 -0.058 0.000 0.269 117 E C -1.951 174.617 176.600 -0.054 0.000 0.891 117 E CA -0.637 55.807 56.400 0.075 0.000 0.784 117 E CB 1.422 31.194 29.700 0.120 0.000 1.225 117 E HN 0.503 nan 8.360 nan 0.000 0.412 118 L N 4.266 125.462 121.223 -0.044 0.000 2.292 118 L HA 0.368 4.674 4.340 -0.058 0.000 0.284 118 L C -0.881 176.022 176.870 0.055 0.000 1.065 118 L CA -0.065 54.749 54.840 -0.043 0.000 0.806 118 L CB 0.851 42.897 42.059 -0.023 0.000 1.175 118 L HN 0.627 nan 8.230 nan 0.000 0.431 119 H N 5.091 124.123 119.070 -0.063 0.000 2.646 119 H HA 0.467 4.988 4.556 -0.058 0.000 0.328 119 H C -0.927 174.344 175.328 -0.095 0.000 0.998 119 H CA -0.909 55.095 56.048 -0.074 0.000 1.225 119 H CB 1.378 31.064 29.762 -0.126 0.000 1.457 119 H HN 0.363 nan 8.280 nan 0.000 0.505 120 L N 4.707 126.010 121.223 0.133 0.000 2.262 120 L HA 0.343 4.648 4.340 -0.058 0.000 0.288 120 L C -0.294 176.582 176.870 0.009 0.000 1.035 120 L CA -0.931 53.958 54.840 0.082 0.000 0.820 120 L CB 1.186 43.303 42.059 0.097 0.000 1.204 120 L HN 0.335 nan 8.230 nan 0.000 0.424 121 V N 2.684 122.580 119.914 -0.030 0.000 2.465 121 V HA 0.298 4.383 4.120 -0.058 0.000 0.279 121 V C -0.362 175.675 176.094 -0.096 0.000 1.045 121 V CA -0.463 61.861 62.300 0.040 0.000 0.938 121 V CB 0.976 32.910 31.823 0.185 0.000 0.986 121 V HN 0.635 nan 8.190 nan 0.000 0.467 122 H N 3.302 122.461 119.070 0.148 0.000 2.690 122 H HA 0.634 5.157 4.556 -0.055 0.000 0.368 122 H C -0.709 174.841 175.328 0.370 0.000 1.150 122 H CA -0.665 55.492 56.048 0.182 0.000 1.174 122 H CB 1.612 31.433 29.762 0.098 0.000 1.684 122 H HN 0.803 nan 8.280 nan 0.000 0.538 123 W N 1.363 122.903 121.300 0.400 0.000 2.736 123 W HA 0.425 5.049 4.660 -0.059 0.000 0.335 123 W C -0.777 175.754 176.519 0.020 0.000 1.059 123 W CA -0.922 56.585 57.345 0.271 0.000 1.226 123 W CB 0.983 30.612 29.460 0.281 0.000 1.416 123 W HN 0.449 nan 8.180 nan 0.000 0.505 124 N N 3.457 122.115 118.700 -0.070 0.000 2.427 124 N HA -0.014 4.692 4.740 -0.058 0.000 0.269 124 N C 0.717 176.106 175.510 -0.201 0.000 1.235 124 N CA 0.617 53.288 53.050 -0.632 0.000 0.934 124 N CB 0.781 39.011 38.487 -0.428 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 128 Y N 1.662 122.014 120.300 0.086 0.000 2.457 128 Y HA 0.355 4.870 4.550 -0.058 0.000 0.263 128 Y C 1.854 177.804 175.900 0.083 0.000 1.164 128 Y CA 0.535 58.677 58.100 0.070 0.000 1.274 128 Y CB 1.008 39.491 38.460 0.039 0.000 1.097 128 Y HN 0.452 nan 8.280 nan 0.000 0.523 129 G N 0.706 109.673 108.800 0.278 0.000 2.990 129 G HA2 -0.362 3.564 3.960 -0.058 0.000 0.225 129 G HA3 -0.362 3.564 3.960 -0.058 0.000 0.225 129 G C -0.014 174.919 174.900 0.055 0.000 1.304 129 G CA 0.741 45.964 45.100 0.205 0.000 0.816 129 G HN 0.507 nan 8.290 nan 0.000 0.528 130 D N -1.762 118.485 120.400 -0.256 0.000 2.579 130 D HA 0.600 5.205 4.640 -0.058 0.000 0.257 130 D C 0.626 176.375 176.300 -0.919 0.000 1.176 130 D CA -0.390 53.177 54.000 -0.721 0.000 0.914 130 D CB 0.134 40.748 40.800 -0.309 0.000 1.431 130 D HN 0.233 nan 8.370 nan 0.000 0.454 131 F N 0.878 120.068 119.950 -1.267 0.000 2.126 131 F HA 0.060 4.555 4.527 -0.053 0.000 0.299 131 F C 2.178 177.764 175.800 -0.356 0.000 1.096 131 F CA 2.402 59.893 58.000 -0.849 0.000 1.255 131 F CB -0.386 38.217 39.000 -0.663 0.000 0.997 131 F HN 0.525 nan 8.300 nan 0.000 0.479 132 G N 0.309 109.003 108.800 -0.176 0.000 2.450 132 G HA2 -0.234 3.691 3.960 -0.058 0.000 0.220 132 G HA3 -0.234 3.691 3.960 -0.058 0.000 0.220 132 G C 1.732 176.507 174.900 -0.208 0.000 1.130 132 G CA 0.737 45.749 45.100 -0.147 0.000 0.760 132 G HN 0.214 nan 8.290 nan 0.000 0.557 133 K N 0.799 121.079 120.400 -0.200 0.000 2.116 133 K HA 0.200 4.486 4.320 -0.058 0.000 0.203 133 K C 2.845 179.286 176.600 -0.265 0.000 1.052 133 K CA 0.934 57.123 56.287 -0.164 0.000 0.952 133 K CB -0.662 31.805 32.500 -0.055 0.000 0.729 133 K HN 0.243 nan 8.250 nan 0.000 0.446 134 A N 1.750 124.413 122.820 -0.262 0.000 1.940 134 A HA -0.124 4.161 4.320 -0.058 0.000 0.219 134 A C 2.072 179.425 177.584 -0.385 0.000 1.176 134 A CA 1.810 53.677 52.037 -0.284 0.000 0.631 134 A CB -0.773 18.206 19.000 -0.035 0.000 0.814 134 A HN 0.166 nan 8.150 nan 0.000 0.446 135 V N -2.831 116.818 119.914 -0.442 0.000 3.611 135 V HA 0.054 4.140 4.120 -0.058 0.000 0.281 135 V C 0.972 176.918 176.094 -0.247 0.000 1.247 135 V CA 1.352 63.439 62.300 -0.354 0.000 1.198 135 V CB -0.959 30.627 31.823 -0.395 0.000 0.977 135 V HN 0.600 nan 8.190 nan 0.000 0.445 136 Q N -0.346 119.289 119.800 -0.275 0.000 2.189 136 Q HA 0.314 4.619 4.340 -0.058 0.000 0.223 136 Q C -0.084 175.766 176.000 -0.250 0.000 0.828 136 Q CA -0.069 55.605 55.803 -0.216 0.000 0.967 136 Q CB 0.745 29.369 28.738 -0.191 0.000 1.139 136 Q HN 0.638 nan 8.270 nan 0.000 0.497 137 Q N 0.454 120.050 119.800 -0.340 0.000 2.365 137 Q HA 0.235 4.541 4.340 -0.058 0.000 0.269 137 Q C -2.000 173.900 176.000 -0.166 0.000 1.061 137 Q CA -2.074 53.527 55.803 -0.336 0.000 0.816 137 Q CB 1.590 29.869 28.738 -0.765 0.000 1.325 137 Q HN -0.076 nan 8.270 nan 0.000 0.446 138 P HA -0.140 nan 4.420 nan 0.000 0.222 138 P C 0.099 177.414 177.300 0.026 0.000 1.147 138 P CA 1.313 64.405 63.100 -0.013 0.000 0.790 138 P CB 0.391 32.097 31.700 0.010 0.000 0.780 139 D N -1.513 118.926 120.400 0.065 0.000 2.696 139 D HA 0.148 4.754 4.640 -0.058 0.000 0.269 139 D C 1.505 177.967 176.300 0.271 0.000 1.319 139 D CA -0.519 53.581 54.000 0.166 0.000 0.826 139 D CB -0.855 40.068 40.800 0.206 0.000 1.086 139 D HN 0.006 nan 8.370 nan 0.000 0.481 140 G N 0.226 109.096 108.800 0.117 0.000 2.430 140 G HA2 0.130 4.055 3.960 -0.058 0.000 0.216 140 G HA3 0.130 4.055 3.960 -0.058 0.000 0.216 140 G C 0.664 175.724 174.900 0.267 0.000 1.146 140 G CA 0.309 45.488 45.100 0.131 0.000 0.793 140 G HN 0.288 nan 8.290 nan 0.000 0.537 141 L N -0.416 120.941 121.223 0.224 0.000 2.323 141 L HA 0.770 5.075 4.340 -0.058 0.000 0.265 141 L C -0.615 176.308 176.870 0.088 0.000 1.012 141 L CA -1.186 53.800 54.840 0.242 0.000 0.820 141 L CB 2.428 44.527 42.059 0.066 0.000 1.334 141 L HN 0.016 nan 8.230 nan 0.000 0.427 142 A N 1.598 124.408 122.820 -0.017 0.000 2.375 142 A HA 0.743 5.028 4.320 -0.058 0.000 0.295 142 A C -1.183 176.249 177.584 -0.252 0.000 1.066 142 A CA -0.428 51.381 52.037 -0.380 0.000 0.722 142 A CB 1.585 20.096 19.000 -0.815 0.000 1.206 142 A HN 0.335 nan 8.150 nan 0.000 0.435 143 V N 3.234 122.839 119.914 -0.515 0.000 2.448 143 V HA 0.438 4.524 4.120 -0.058 0.000 0.295 143 V C -0.613 175.272 176.094 -0.347 0.000 1.025 143 V CA -0.578 61.423 62.300 -0.498 0.000 0.859 143 V CB 1.454 32.613 31.823 -1.107 0.000 0.988 143 V HN 0.820 nan 8.190 nan 0.000 0.431 144 L N 4.830 126.009 121.223 -0.074 0.000 2.264 144 L HA 0.831 5.136 4.340 -0.058 0.000 0.289 144 L C 0.512 177.447 176.870 0.108 0.000 1.044 144 L CA 0.324 55.160 54.840 -0.007 0.000 0.807 144 L CB 0.953 43.034 42.059 0.037 0.000 1.192 144 L HN 0.728 nan 8.230 nan 0.000 0.425 145 G N 6.346 115.231 108.800 0.142 0.000 2.416 145 G HA2 0.647 4.572 3.960 -0.058 0.000 0.324 145 G HA3 0.647 4.572 3.960 -0.058 0.000 0.324 145 G C -1.006 173.841 174.900 -0.087 0.000 1.194 145 G CA -0.441 44.772 45.100 0.187 0.000 0.922 145 G HN 0.588 nan 8.290 nan 0.000 0.467 146 I N 1.674 122.182 120.570 -0.103 0.000 2.466 146 I HA 0.347 4.482 4.170 -0.058 0.000 0.289 146 I C -0.797 175.210 176.117 -0.184 0.000 1.026 146 I CA -0.678 60.523 61.300 -0.165 0.000 1.078 146 I CB 2.010 39.979 38.000 -0.052 0.000 1.249 146 I HN 0.230 nan 8.210 nan 0.000 0.429 147 F N 5.844 125.738 119.950 -0.094 0.000 2.382 147 F HA 0.482 4.974 4.527 -0.058 0.000 0.331 147 F C -0.046 175.660 175.800 -0.157 0.000 1.121 147 F CA -0.471 57.391 58.000 -0.230 0.000 1.183 147 F CB 0.768 39.315 39.000 -0.755 0.000 1.207 147 F HN 0.151 nan 8.300 nan 0.000 0.555 148 L N 2.570 123.886 121.223 0.155 0.000 2.365 148 L HA 0.517 4.823 4.340 -0.058 0.000 0.273 148 L C -0.569 176.423 176.870 0.204 0.000 1.000 148 L CA -0.703 54.217 54.840 0.133 0.000 0.819 148 L CB 2.035 44.156 42.059 0.103 0.000 1.284 148 L HN 0.637 nan 8.230 nan 0.000 0.418 149 K N 1.382 121.893 120.400 0.185 0.000 2.443 149 K HA 0.820 5.106 4.320 -0.058 0.000 0.251 149 K C -1.341 175.339 176.600 0.134 0.000 0.972 149 K CA -0.960 55.447 56.287 0.200 0.000 0.833 149 K CB 1.998 34.640 32.500 0.236 0.000 1.317 149 K HN 0.148 nan 8.250 nan 0.000 0.441 150 V N 1.577 121.556 119.914 0.109 0.000 2.530 150 V HA 0.498 4.584 4.120 -0.058 0.000 0.282 150 V C 0.573 176.713 176.094 0.076 0.000 1.048 150 V CA 0.772 63.126 62.300 0.091 0.000 0.997 150 V CB 0.397 32.265 31.823 0.076 0.000 0.987 150 V HN 1.079 nan 8.190 nan 0.000 0.477 151 G N 3.494 112.338 108.800 0.073 0.000 3.078 151 G HA2 0.344 4.270 3.960 -0.058 0.000 0.131 151 G HA3 0.344 4.270 3.960 -0.058 0.000 0.131 151 G C -0.198 174.737 174.900 0.058 0.000 1.219 151 G CA 0.270 45.406 45.100 0.060 0.000 1.319 151 G HN 0.817 nan 8.290 nan 0.000 0.653 152 S N 0.276 116.009 115.700 0.055 0.000 2.617 152 S HA 0.689 5.125 4.470 -0.058 0.000 0.269 152 S C 0.488 175.126 174.600 0.063 0.000 1.292 152 S CA 0.372 58.602 58.200 0.051 0.000 1.010 152 S CB 1.416 64.642 63.200 0.043 0.000 0.944 152 S HN 1.745 nan 8.310 nan 0.000 0.536 153 A N 1.015 123.871 122.820 0.061 0.000 2.462 153 A HA 0.457 4.743 4.320 -0.058 0.000 0.243 153 A C 0.281 177.913 177.584 0.079 0.000 1.076 153 A CA -0.384 51.697 52.037 0.073 0.000 0.773 153 A CB -0.105 18.932 19.000 0.061 0.000 1.010 153 A HN 0.750 nan 8.150 nan 0.000 0.493 154 K N 4.014 124.476 120.400 0.104 0.000 2.300 154 K HA 0.364 4.650 4.320 -0.058 0.000 0.264 154 K C -1.943 174.728 176.600 0.118 0.000 1.083 154 K CA -2.337 54.015 56.287 0.108 0.000 0.958 154 K CB 1.004 33.583 32.500 0.132 0.000 1.318 154 K HN 0.337 nan 8.250 nan 0.000 0.448 155 P HA -0.144 nan 4.420 nan 0.000 0.216 155 P C 1.031 178.403 177.300 0.120 0.000 1.150 155 P CA 1.285 64.438 63.100 0.089 0.000 0.843 155 P CB 0.152 31.887 31.700 0.059 0.000 0.787 156 G N -0.690 108.182 108.800 0.120 0.000 2.586 156 G HA2 -0.152 3.773 3.960 -0.058 0.000 0.215 156 G HA3 -0.152 3.773 3.960 -0.058 0.000 0.215 156 G C 1.288 176.371 174.900 0.305 0.000 1.128 156 G CA 0.173 45.362 45.100 0.148 0.000 0.774 156 G HN 0.205 nan 8.290 nan 0.000 0.543 157 L N -0.623 120.778 121.223 0.298 0.000 2.638 157 L HA 0.336 4.641 4.340 -0.058 0.000 0.232 157 L C 2.365 179.426 176.870 0.319 0.000 1.099 157 L CA 0.523 55.597 54.840 0.390 0.000 0.883 157 L CB 0.350 42.641 42.059 0.385 0.000 1.136 157 L HN 0.165 nan 8.230 nan 0.000 0.492 158 Q N 0.314 120.248 119.800 0.222 0.000 2.124 158 Q HA -0.204 4.101 4.340 -0.058 0.000 0.202 158 Q C 1.969 178.056 176.000 0.145 0.000 0.977 158 Q CA 1.788 57.670 55.803 0.132 0.000 0.850 158 Q CB 0.024 28.820 28.738 0.096 0.000 0.901 158 Q HN 0.398 nan 8.270 nan 0.000 0.429 159 K N -0.994 119.559 120.400 0.255 0.000 2.103 159 K HA -0.118 4.167 4.320 -0.058 0.000 0.207 159 K C 1.971 178.772 176.600 0.336 0.000 1.048 159 K CA 1.485 57.961 56.287 0.315 0.000 0.930 159 K CB -0.134 32.639 32.500 0.454 0.000 0.716 159 K HN 0.071 nan 8.250 nan 0.000 0.444 160 V N 0.919 120.991 119.914 0.264 0.000 2.323 160 V HA -0.195 3.891 4.120 -0.058 0.000 0.244 160 V C 2.273 178.235 176.094 -0.219 0.000 1.041 160 V CA 1.313 63.564 62.300 -0.082 0.000 1.025 160 V CB -0.268 31.523 31.823 -0.053 0.000 0.656 160 V HN 0.064 nan 8.190 nan 0.000 0.451 161 V N 0.452 120.250 119.914 -0.193 0.000 2.324 161 V HA -0.313 3.772 4.120 -0.058 0.000 0.250 161 V C 2.296 178.244 176.094 -0.244 0.000 1.060 161 V CA 2.319 64.381 62.300 -0.398 0.000 1.042 161 V CB -0.730 30.884 31.823 -0.348 0.000 0.650 161 V HN 0.584 nan 8.190 nan 0.000 0.450 162 D N -0.618 119.717 120.400 -0.109 0.000 2.144 162 D HA -0.116 4.489 4.640 -0.058 0.000 0.199 162 D C 1.953 178.207 176.300 -0.076 0.000 0.984 162 D CA 1.245 55.207 54.000 -0.063 0.000 0.834 162 D CB -0.094 40.711 40.800 0.009 0.000 0.955 162 D HN 0.377 nan 8.370 nan 0.000 0.465 163 V N 0.833 120.690 119.914 -0.095 0.000 3.541 163 V HA 0.005 4.091 4.120 -0.058 0.000 0.267 163 V C 2.093 178.066 176.094 -0.203 0.000 1.213 163 V CA 0.261 62.489 62.300 -0.120 0.000 1.149 163 V CB -0.213 31.551 31.823 -0.097 0.000 0.822 163 V HN 0.149 nan 8.190 nan 0.000 0.462 164 L N -0.311 120.760 121.223 -0.253 0.000 2.261 164 L HA -0.177 4.128 4.340 -0.058 0.000 0.216 164 L C 2.195 178.971 176.870 -0.158 0.000 1.114 164 L CA 1.488 56.180 54.840 -0.246 0.000 0.777 164 L CB -0.591 41.301 42.059 -0.279 0.000 0.910 164 L HN 0.349 nan 8.230 nan 0.000 0.440 165 D N -0.307 120.016 120.400 -0.128 0.000 2.144 165 D HA -0.130 4.476 4.640 -0.058 0.000 0.199 165 D C 2.333 178.588 176.300 -0.075 0.000 0.984 165 D CA 1.243 55.190 54.000 -0.089 0.000 0.834 165 D CB 0.149 40.906 40.800 -0.072 0.000 0.955 165 D HN 0.185 nan 8.370 nan 0.000 0.465 166 S N 0.002 115.653 115.700 -0.081 0.000 2.402 166 S HA -0.084 4.352 4.470 -0.058 0.000 0.229 166 S C 1.705 176.262 174.600 -0.070 0.000 1.021 166 S CA 0.594 58.754 58.200 -0.067 0.000 0.974 166 S CB -0.076 63.085 63.200 -0.065 0.000 0.800 166 S HN 0.475 nan 8.310 nan 0.000 0.484 167 I N -0.955 119.560 120.570 -0.092 0.000 3.637 167 I HA 0.455 4.590 4.170 -0.058 0.000 0.342 167 I C 1.138 177.218 176.117 -0.062 0.000 1.545 167 I CA -0.427 60.825 61.300 -0.079 0.000 1.126 167 I CB 0.213 38.151 38.000 -0.104 0.000 1.375 167 I HN -0.097 nan 8.210 nan 0.000 0.467 168 K N 1.724 122.089 120.400 -0.058 0.000 2.063 168 K HA -0.090 4.196 4.320 -0.058 0.000 0.208 168 K C 0.771 177.349 176.600 -0.036 0.000 1.048 168 K CA 1.933 58.191 56.287 -0.048 0.000 0.928 168 K CB -0.013 32.460 32.500 -0.045 0.000 0.713 168 K HN 0.695 nan 8.250 nan 0.000 0.442 169 T N -1.205 113.330 114.554 -0.031 0.000 2.952 169 T HA 0.212 4.527 4.350 -0.058 0.000 0.286 169 T C -0.551 174.135 174.700 -0.025 0.000 1.024 169 T CA -1.123 60.964 62.100 -0.023 0.000 1.029 169 T CB 1.754 70.610 68.868 -0.020 0.000 1.094 169 T HN 0.081 nan 8.240 nan 0.000 0.515 170 K N 0.236 120.622 120.400 -0.023 0.000 2.472 170 K HA 0.291 4.577 4.320 -0.058 0.000 0.280 170 K C 1.305 177.880 176.600 -0.041 0.000 1.028 170 K CA 1.111 57.373 56.287 -0.040 0.000 1.045 170 K CB -0.570 31.894 32.500 -0.060 0.000 0.902 170 K HN 1.119 nan 8.250 nan 0.000 0.478 171 G N 3.144 111.919 108.800 -0.042 0.000 2.234 171 G HA2 -0.190 3.735 3.960 -0.058 0.000 0.235 171 G HA3 -0.190 3.735 3.960 -0.058 0.000 0.235 171 G C -0.240 174.642 174.900 -0.031 0.000 0.997 171 G CA -0.203 44.876 45.100 -0.036 0.000 0.623 171 G HN 0.561 nan 8.290 nan 0.000 0.514 172 K N 1.381 121.761 120.400 -0.033 0.000 2.202 172 K HA 0.627 4.913 4.320 -0.058 0.000 0.264 172 K C 0.497 177.073 176.600 -0.041 0.000 1.010 172 K CA 0.629 56.895 56.287 -0.035 0.000 0.940 172 K CB 1.416 33.893 32.500 -0.038 0.000 0.983 172 K HN 0.904 nan 8.250 nan 0.000 0.475 173 S N -0.904 114.771 115.700 -0.041 0.000 2.556 173 S HA 0.847 5.282 4.470 -0.058 0.000 0.271 173 S C -1.317 173.257 174.600 -0.042 0.000 1.135 173 S CA -0.999 57.173 58.200 -0.047 0.000 0.858 173 S CB 2.137 65.315 63.200 -0.036 0.000 1.114 173 S HN 0.644 nan 8.310 nan 0.000 0.468 174 A N 0.874 123.667 122.820 -0.045 0.000 2.549 174 A HA 0.711 4.996 4.320 -0.058 0.000 0.297 174 A C -1.047 176.552 177.584 0.025 0.000 1.061 174 A CA -0.726 51.301 52.037 -0.017 0.000 0.690 174 A CB 1.248 20.230 19.000 -0.030 0.000 1.287 174 A HN 0.970 nan 8.150 nan 0.000 0.402 175 D N -0.049 120.377 120.400 0.044 0.000 2.488 175 D HA 0.313 4.918 4.640 -0.058 0.000 0.238 175 D C -0.778 175.623 176.300 0.168 0.000 1.138 175 D CA 1.146 55.185 54.000 0.065 0.000 0.873 175 D CB 0.183 41.003 40.800 0.033 0.000 1.183 175 D HN 0.318 nan 8.370 nan 0.000 0.458 176 F N 3.509 123.412 119.950 -0.078 0.000 2.766 176 F HA 0.186 4.686 4.527 -0.046 0.000 0.355 176 F C -0.424 175.341 175.800 -0.058 0.000 1.434 176 F CA -0.465 57.485 58.000 -0.083 0.000 1.139 176 F CB 0.223 39.129 39.000 -0.157 0.000 1.816 176 F HN 0.316 nan 8.300 nan 0.000 0.600 177 T N -1.761 112.689 114.554 -0.173 0.000 2.847 177 T HA 0.329 4.645 4.350 -0.058 0.000 0.279 177 T C 0.548 175.139 174.700 -0.182 0.000 0.984 177 T CA -0.115 61.900 62.100 -0.141 0.000 0.988 177 T CB 1.095 69.922 68.868 -0.068 0.000 1.040 177 T HN 0.462 nan 8.240 nan 0.000 0.528 178 N N -1.329 117.316 118.700 -0.092 0.000 2.714 178 N HA -0.188 4.518 4.740 -0.058 0.000 0.250 178 N C -1.006 174.454 175.510 -0.084 0.000 1.117 178 N CA 0.473 53.481 53.050 -0.070 0.000 0.719 178 N CB -1.693 36.752 38.487 -0.070 0.000 1.081 178 N HN 0.635 nan 8.380 nan 0.000 0.557 179 F N 1.577 121.399 119.950 -0.213 0.000 2.411 179 F HA 0.328 4.826 4.527 -0.049 0.000 0.350 179 F C 0.190 176.038 175.800 0.080 0.000 1.114 179 F CA -1.049 56.861 58.000 -0.150 0.000 1.135 179 F CB 0.743 39.596 39.000 -0.245 0.000 1.120 179 F HN -0.056 nan 8.300 nan 0.000 0.495 180 D N 8.797 128.726 120.400 -0.785 0.000 2.359 180 D HA 0.249 4.854 4.640 -0.058 0.000 0.230 180 D C -1.727 174.222 176.300 -0.585 0.000 1.118 180 D CA -2.362 51.367 54.000 -0.453 0.000 0.844 180 D CB 1.724 42.361 40.800 -0.272 0.000 1.059 180 D HN 0.318 nan 8.370 nan 0.000 0.493 181 P HA -0.052 nan 4.420 nan 0.000 0.230 181 P C 1.064 178.402 177.300 0.064 0.000 1.158 181 P CA 0.338 63.444 63.100 0.010 0.000 0.769 181 P CB 0.481 32.140 31.700 -0.067 0.000 0.807 182 R N -0.081 120.468 120.500 0.081 0.000 2.193 182 R HA -0.025 4.280 4.340 -0.058 0.000 0.229 182 R C 2.419 178.728 176.300 0.015 0.000 1.110 182 R CA 1.313 57.467 56.100 0.090 0.000 0.988 182 R CB -0.994 29.338 30.300 0.052 0.000 0.871 182 R HN 0.239 nan 8.270 nan 0.000 0.458 183 G N 0.227 109.004 108.800 -0.040 0.000 2.776 183 G HA2 -0.089 3.837 3.960 -0.058 0.000 0.209 183 G HA3 -0.089 3.837 3.960 -0.058 0.000 0.209 183 G C 1.139 176.061 174.900 0.036 0.000 1.145 183 G CA 0.081 45.170 45.100 -0.017 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.225 121.020 121.223 0.038 0.000 2.585 184 L HA 0.371 4.676 4.340 -0.058 0.000 0.226 184 L C 0.611 177.491 176.870 0.016 0.000 1.113 184 L CA -0.167 54.693 54.840 0.033 0.000 0.876 184 L CB 0.064 42.099 42.059 -0.041 0.000 1.072 184 L HN 0.066 nan 8.230 nan 0.000 0.468 185 L N 1.575 122.808 121.223 0.017 0.000 2.375 185 L HA 0.340 4.645 4.340 -0.058 0.000 0.271 185 L C -1.830 175.036 176.870 -0.008 0.000 1.107 185 L CA -1.786 53.053 54.840 -0.001 0.000 0.806 185 L CB 0.502 42.552 42.059 -0.015 0.000 1.146 185 L HN -0.145 nan 8.230 nan 0.000 0.447 186 P HA 0.144 nan 4.420 nan 0.000 0.277 186 P C -0.058 177.223 177.300 -0.032 0.000 1.271 186 P CA -0.461 62.627 63.100 -0.020 0.000 0.795 186 P CB 1.043 32.726 31.700 -0.028 0.000 1.101 187 E N -0.588 119.592 120.200 -0.034 0.000 2.047 187 E HA -0.065 4.251 4.350 -0.058 0.000 0.191 187 E C 0.862 177.429 176.600 -0.055 0.000 0.987 187 E CA 1.039 57.415 56.400 -0.040 0.000 0.799 187 E CB -0.149 29.528 29.700 -0.038 0.000 0.752 187 E HN 0.323 nan 8.360 nan 0.000 0.449 188 S N -0.147 115.510 115.700 -0.072 0.000 2.585 188 S HA 0.262 4.697 4.470 -0.058 0.000 0.277 188 S C 0.331 174.879 174.600 -0.087 0.000 1.241 188 S CA -0.548 57.596 58.200 -0.094 0.000 1.041 188 S CB 0.632 63.746 63.200 -0.142 0.000 0.987 188 S HN 0.140 nan 8.310 nan 0.000 0.512 189 L N 2.951 124.134 121.223 -0.067 0.000 2.965 189 L HA 0.334 4.640 4.340 -0.058 0.000 0.254 189 L C -0.288 176.616 176.870 0.057 0.000 1.220 189 L CA -0.316 54.514 54.840 -0.015 0.000 1.023 189 L CB 0.009 42.061 42.059 -0.012 0.000 1.355 189 L HN 0.512 nan 8.230 nan 0.000 0.545 190 D N 1.198 121.537 120.400 -0.102 0.000 2.382 190 D HA 0.293 4.899 4.640 -0.058 0.000 0.245 190 D C -0.430 175.775 176.300 -0.159 0.000 1.120 190 D CA 0.616 54.489 54.000 -0.213 0.000 0.890 190 D CB 0.933 41.373 40.800 -0.599 0.000 1.201 190 D HN 0.121 nan 8.370 nan 0.000 0.433 191 Y N -1.582 118.672 120.300 -0.077 0.000 2.655 191 Y HA 0.625 5.141 4.550 -0.057 0.000 0.336 191 Y C -1.372 174.553 175.900 0.042 0.000 1.154 191 Y CA -1.448 56.622 58.100 -0.050 0.000 1.055 191 Y CB 1.126 39.594 38.460 0.014 0.000 1.295 191 Y HN 0.237 nan 8.280 nan 0.000 0.465 192 W N 0.541 122.091 121.300 0.416 0.000 2.706 192 W HA 0.645 5.270 4.660 -0.059 0.000 0.346 192 W C -0.818 175.944 176.519 0.404 0.000 1.071 192 W CA -0.738 56.792 57.345 0.308 0.000 1.206 192 W CB 2.348 31.963 29.460 0.259 0.000 1.413 192 W HN 0.702 nan 8.180 nan 0.000 0.542 193 T N 2.241 117.145 114.554 0.583 0.000 2.956 193 T HA 0.636 4.951 4.350 -0.058 0.000 0.312 193 T C -1.768 173.180 174.700 0.413 0.000 1.151 193 T CA -0.232 62.125 62.100 0.429 0.000 1.024 193 T CB 1.295 70.374 68.868 0.352 0.000 1.140 193 T HN 0.331 nan 8.240 nan 0.000 0.473 194 Y N 1.933 122.365 120.300 0.221 0.000 2.641 194 Y HA 0.753 5.268 4.550 -0.058 0.000 0.333 194 Y C -3.285 172.743 175.900 0.213 0.000 1.174 194 Y CA -2.442 55.765 58.100 0.178 0.000 1.057 194 Y CB 0.731 39.277 38.460 0.144 0.000 1.322 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.495 nan 4.420 nan 0.000 0.287 195 P C -0.461 176.924 177.300 0.142 0.000 1.281 195 P CA 0.394 63.525 63.100 0.053 0.000 0.781 195 P CB 1.826 33.589 31.700 0.105 0.000 0.903 196 G N 1.907 110.794 108.800 0.145 0.000 3.107 196 G HA2 0.651 4.577 3.960 -0.058 0.000 0.233 196 G HA3 0.651 4.577 3.960 -0.058 0.000 0.233 196 G C -0.867 174.220 174.900 0.312 0.000 1.168 196 G CA -0.365 44.937 45.100 0.336 0.000 0.801 196 G HN 0.625 nan 8.290 nan 0.000 0.605 197 S N -1.536 114.420 115.700 0.427 0.000 2.732 197 S HA 0.737 5.173 4.470 -0.058 0.000 0.293 197 S C -0.581 174.260 174.600 0.401 0.000 1.159 197 S CA -0.732 57.647 58.200 0.298 0.000 0.847 197 S CB 1.090 64.406 63.200 0.193 0.000 1.169 197 S HN 0.565 nan 8.310 nan 0.000 0.501 198 L N 1.363 122.715 121.223 0.215 0.000 2.452 198 L HA 0.317 4.623 4.340 -0.058 0.000 0.267 198 L C 1.611 178.618 176.870 0.228 0.000 1.188 198 L CA -0.003 54.970 54.840 0.221 0.000 0.821 198 L CB 0.916 43.020 42.059 0.075 0.000 1.102 198 L HN 1.083 nan 8.230 nan 0.000 0.470 199 T N -3.598 111.137 114.554 0.302 0.000 3.122 199 T HA 0.110 4.425 4.350 -0.058 0.000 0.250 199 T C 0.405 175.208 174.700 0.171 0.000 1.067 199 T CA 0.007 62.264 62.100 0.263 0.000 0.966 199 T CB -0.363 68.689 68.868 0.307 0.000 1.002 199 T HN 0.713 nan 8.240 nan 0.000 0.542 200 T N -1.196 113.295 114.554 -0.105 0.000 2.906 200 T HA 0.632 4.947 4.350 -0.058 0.000 0.295 200 T C -3.396 170.674 174.700 -1.050 0.000 1.061 200 T CA -2.441 59.252 62.100 -0.679 0.000 1.000 200 T CB 1.728 70.351 68.868 -0.409 0.000 1.103 200 T HN -0.254 nan 8.240 nan 0.000 0.486 201 P HA 0.116 nan 4.420 nan 0.000 0.265 201 P C -1.518 175.096 177.300 -1.143 0.000 1.187 201 P CA -0.987 60.962 63.100 -1.919 0.000 0.766 201 P CB 0.170 30.132 31.700 -2.897 0.000 0.820 202 P HA 0.020 nan 4.420 nan 0.000 0.242 202 P C 0.154 177.168 177.300 -0.476 0.000 1.197 202 P CA 0.421 63.059 63.100 -0.769 0.000 0.765 202 P CB -0.046 31.501 31.700 -0.255 0.000 0.936 203 L N -2.655 118.323 121.223 -0.408 0.000 3.717 203 L HA -0.198 4.108 4.340 -0.058 0.000 0.414 203 L C 0.306 177.142 176.870 -0.057 0.000 1.228 203 L CA 0.019 54.750 54.840 -0.182 0.000 0.918 203 L CB -2.400 39.567 42.059 -0.154 0.000 1.865 203 L HN 0.062 nan 8.230 nan 0.000 0.922 204 L N 0.792 121.979 121.223 -0.060 0.000 2.490 204 L HA 0.037 4.342 4.340 -0.058 0.000 0.274 204 L C 1.228 178.104 176.870 0.010 0.000 1.201 204 L CA 0.348 55.172 54.840 -0.026 0.000 0.869 204 L CB 0.188 42.214 42.059 -0.056 0.000 1.123 204 L HN 0.180 nan 8.230 nan 0.000 0.484 205 E N 2.885 123.098 120.200 0.021 0.000 1.979 205 E HA 0.110 4.426 4.350 -0.058 0.000 0.285 205 E C -0.149 176.461 176.600 0.016 0.000 1.188 205 E CA -0.236 56.192 56.400 0.046 0.000 1.214 205 E CB 0.147 29.882 29.700 0.058 0.000 1.210 205 E HN 0.636 nan 8.360 nan 0.000 0.477 206 C N 1.156 120.455 119.300 -0.002 0.000 3.525 206 C HA 0.193 4.619 4.460 -0.058 0.000 0.289 206 C C 0.564 175.535 174.990 -0.031 0.000 1.496 206 C CA -0.456 58.543 59.018 -0.032 0.000 1.804 206 C CB -0.125 27.565 27.740 -0.084 0.000 2.708 206 C HN 0.300 nan 8.230 nan 0.000 0.642 207 V N 1.512 121.400 119.914 -0.044 0.000 2.472 207 V HA 0.415 4.500 4.120 -0.058 0.000 0.290 207 V C 0.139 176.110 176.094 -0.204 0.000 1.037 207 V CA 0.266 62.459 62.300 -0.179 0.000 0.908 207 V CB 1.639 33.238 31.823 -0.374 0.000 0.985 207 V HN 0.299 nan 8.190 nan 0.000 0.454 208 T N 4.424 118.810 114.554 -0.280 0.000 2.753 208 T HA 0.326 4.642 4.350 -0.058 0.000 0.297 208 T C -0.589 173.873 174.700 -0.396 0.000 0.981 208 T CA -0.073 61.876 62.100 -0.251 0.000 0.956 208 T CB 0.142 68.872 68.868 -0.230 0.000 0.936 208 T HN 0.574 nan 8.240 nan 0.000 0.463 209 W N 3.745 124.818 121.300 -0.379 0.000 2.315 209 W HA 0.569 5.192 4.660 -0.062 0.000 0.316 209 W C -0.020 176.355 176.519 -0.241 0.000 1.211 209 W CA -0.699 56.425 57.345 -0.370 0.000 1.201 209 W CB 0.562 29.642 29.460 -0.634 0.000 1.184 209 W HN 0.453 nan 8.180 nan 0.000 0.544 210 I N 4.584 125.189 120.570 0.057 0.000 2.493 210 I HA 0.183 4.319 4.170 -0.058 0.000 0.279 210 I C -0.847 175.342 176.117 0.121 0.000 1.045 210 I CA -0.816 60.493 61.300 0.015 0.000 1.106 210 I CB 0.941 38.772 38.000 -0.281 0.000 1.216 210 I HN -0.085 nan 8.210 nan 0.000 0.459 211 V N 6.948 127.009 119.914 0.246 0.000 2.350 211 V HA 0.355 4.440 4.120 -0.058 0.000 0.276 211 V C 0.398 176.657 176.094 0.275 0.000 1.028 211 V CA -0.598 61.805 62.300 0.172 0.000 0.860 211 V CB 1.428 33.314 31.823 0.105 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.453 212 L N 4.468 125.741 121.223 0.083 0.000 2.453 212 L HA 0.224 4.530 4.340 -0.058 0.000 0.272 212 L C 1.698 178.624 176.870 0.094 0.000 1.182 212 L CA 0.031 54.905 54.840 0.056 0.000 0.858 212 L CB 0.404 42.452 42.059 -0.019 0.000 1.120 212 L HN 0.704 nan 8.230 nan 0.000 0.474 213 K N 2.608 122.917 120.400 -0.152 0.000 2.025 213 K HA -0.118 4.168 4.320 -0.058 0.000 0.207 213 K C 0.746 177.334 176.600 -0.020 0.000 1.049 213 K CA 1.009 57.127 56.287 -0.281 0.000 0.933 213 K CB 0.186 32.137 32.500 -0.915 0.000 0.714 213 K HN 0.650 nan 8.250 nan 0.000 0.438 214 E N 2.511 122.655 120.200 -0.093 0.000 2.180 214 E HA 0.130 4.445 4.350 -0.058 0.000 0.283 214 E C -2.328 174.280 176.600 0.012 0.000 1.061 214 E CA -2.480 53.896 56.400 -0.040 0.000 0.861 214 E CB 0.898 30.547 29.700 -0.084 0.000 1.056 214 E HN 0.151 nan 8.360 nan 0.000 0.407 215 P HA 0.157 nan 4.420 nan 0.000 0.276 215 P C -0.162 177.155 177.300 0.028 0.000 1.261 215 P CA -0.284 62.824 63.100 0.015 0.000 0.800 215 P CB 0.844 32.506 31.700 -0.063 0.000 1.066 216 I N -2.727 117.866 120.570 0.039 0.000 2.822 216 I HA 0.576 4.711 4.170 -0.058 0.000 0.312 216 I C -0.204 175.956 176.117 0.073 0.000 1.011 216 I CA -0.861 60.468 61.300 0.048 0.000 1.105 216 I CB 1.716 39.743 38.000 0.045 0.000 1.291 216 I HN 0.074 nan 8.210 nan 0.000 0.474 217 S N 2.209 117.955 115.700 0.076 0.000 2.549 217 S HA 0.756 5.192 4.470 -0.058 0.000 0.297 217 S C -0.392 174.270 174.600 0.103 0.000 1.115 217 S CA -0.638 57.615 58.200 0.089 0.000 1.059 217 S CB 1.922 65.167 63.200 0.074 0.000 1.046 217 S HN 0.656 nan 8.310 nan 0.000 0.506 218 V N -0.018 119.967 119.914 0.118 0.000 3.007 218 V HA 0.831 4.917 4.120 -0.058 0.000 0.311 218 V C 0.045 176.211 176.094 0.120 0.000 1.120 218 V CA -1.172 61.214 62.300 0.142 0.000 0.980 218 V CB 1.432 33.378 31.823 0.205 0.000 1.033 218 V HN 0.890 nan 8.190 nan 0.000 0.429 219 S N 1.700 117.465 115.700 0.107 0.000 2.600 219 S HA 0.229 4.665 4.470 -0.058 0.000 0.265 219 S C 1.437 176.088 174.600 0.085 0.000 1.325 219 S CA 0.192 58.441 58.200 0.081 0.000 1.002 219 S CB 1.107 64.344 63.200 0.062 0.000 0.921 219 S HN 1.932 nan 8.310 nan 0.000 0.554 220 S N 0.821 116.561 115.700 0.066 0.000 2.399 220 S HA -0.175 4.261 4.470 -0.058 0.000 0.231 220 S C 1.340 175.974 174.600 0.056 0.000 1.022 220 S CA 1.238 59.476 58.200 0.064 0.000 0.983 220 S CB -0.804 62.425 63.200 0.047 0.000 0.803 220 S HN 0.812 nan 8.310 nan 0.000 0.480 221 E N 1.682 121.907 120.200 0.040 0.000 2.072 221 E HA -0.093 4.223 4.350 -0.058 0.000 0.191 221 E C 2.425 179.027 176.600 0.003 0.000 0.985 221 E CA 1.369 57.779 56.400 0.017 0.000 0.801 221 E CB -0.316 29.388 29.700 0.007 0.000 0.750 221 E HN 0.667 nan 8.360 nan 0.000 0.452 222 Q N 0.055 119.874 119.800 0.031 0.000 2.050 222 Q HA -0.120 4.186 4.340 -0.058 0.000 0.202 222 Q C 2.389 178.445 176.000 0.093 0.000 0.980 222 Q CA 1.384 57.197 55.803 0.017 0.000 0.840 222 Q CB -0.268 28.547 28.738 0.129 0.000 0.898 222 Q HN 0.211 nan 8.270 nan 0.000 0.424 223 V N 1.032 121.070 119.914 0.207 0.000 2.594 223 V HA -0.202 3.883 4.120 -0.058 0.000 0.253 223 V C 1.968 178.169 176.094 0.179 0.000 1.069 223 V CA 1.203 63.675 62.300 0.286 0.000 1.082 223 V CB -0.276 31.675 31.823 0.213 0.000 0.680 223 V HN 0.350 nan 8.190 nan 0.000 0.469 224 L N -0.486 120.787 121.223 0.083 0.000 2.083 224 L HA -0.190 4.115 4.340 -0.058 0.000 0.209 224 L C 2.623 179.496 176.870 0.005 0.000 1.083 224 L CA 1.958 56.822 54.840 0.041 0.000 0.752 224 L CB -0.457 41.612 42.059 0.016 0.000 0.899 224 L HN 0.325 nan 8.230 nan 0.000 0.433 225 K N -0.739 119.621 120.400 -0.068 0.000 2.167 225 K HA -0.074 4.212 4.320 -0.058 0.000 0.203 225 K C 1.924 178.431 176.600 -0.155 0.000 1.052 225 K CA 0.991 57.181 56.287 -0.162 0.000 0.956 225 K CB -0.092 32.240 32.500 -0.280 0.000 0.735 225 K HN 0.150 nan 8.250 nan 0.000 0.451 226 F N 1.279 121.240 119.950 0.018 0.000 2.451 226 F HA -0.063 4.425 4.527 -0.066 0.000 0.299 226 F C 1.993 177.817 175.800 0.039 0.000 1.101 226 F CA 0.745 58.776 58.000 0.051 0.000 1.436 226 F CB 0.104 39.175 39.000 0.119 0.000 1.074 226 F HN -0.089 nan 8.300 nan 0.000 0.553 227 R N 0.064 120.662 120.500 0.163 0.000 2.310 227 R HA 0.030 4.335 4.340 -0.058 0.000 0.202 227 R C 1.217 177.526 176.300 0.014 0.000 0.933 227 R CA 0.291 56.439 56.100 0.080 0.000 1.054 227 R CB -0.047 30.298 30.300 0.074 0.000 0.985 227 R HN 0.237 nan 8.270 nan 0.000 0.489 228 K N 0.291 120.691 120.400 -0.000 0.000 2.417 228 K HA 0.113 4.398 4.320 -0.058 0.000 0.196 228 K C 0.151 176.723 176.600 -0.046 0.000 1.023 228 K CA -0.026 56.242 56.287 -0.031 0.000 1.122 228 K CB 0.376 32.851 32.500 -0.042 0.000 0.850 228 K HN -0.061 nan 8.250 nan 0.000 0.521 229 L N 1.159 122.356 121.223 -0.044 0.000 2.475 229 L HA 0.149 4.454 4.340 -0.058 0.000 0.253 229 L C 0.215 177.017 176.870 -0.113 0.000 1.198 229 L CA 0.258 55.063 54.840 -0.059 0.000 0.814 229 L CB 0.135 42.184 42.059 -0.017 0.000 1.134 229 L HN 0.112 nan 8.230 nan 0.000 0.478 230 N N -0.371 118.272 118.700 -0.095 0.000 2.269 230 N HA 0.290 4.995 4.740 -0.058 0.000 0.304 230 N C 0.130 175.617 175.510 -0.039 0.000 1.072 230 N CA -0.629 52.370 53.050 -0.086 0.000 0.802 230 N CB 1.792 40.265 38.487 -0.023 0.000 1.348 230 N HN 0.268 nan 8.380 nan 0.000 0.484 231 F N 0.657 120.595 119.950 -0.019 0.000 2.187 231 F HA -0.024 4.444 4.527 -0.097 0.000 0.295 231 F C 1.690 177.438 175.800 -0.087 0.000 1.091 231 F CA 0.299 58.265 58.000 -0.056 0.000 1.308 231 F CB -0.321 38.663 39.000 -0.027 0.000 1.030 231 F HN 0.501 nan 8.300 nan 0.000 0.487 232 N N 0.901 119.693 118.700 0.153 0.000 2.297 232 N HA 0.102 4.807 4.740 -0.058 0.000 0.232 232 N C 0.413 175.930 175.510 0.012 0.000 1.311 232 N CA 0.499 53.582 53.050 0.054 0.000 0.897 232 N CB 0.512 39.029 38.487 0.049 0.000 1.137 232 N HN 0.128 nan 8.380 nan 0.000 0.449 233 G N -0.832 107.964 108.800 -0.008 0.000 2.477 233 G HA2 0.140 4.066 3.960 -0.058 0.000 0.304 233 G HA3 0.140 4.066 3.960 -0.058 0.000 0.304 233 G C -0.477 174.416 174.900 -0.012 0.000 1.175 233 G CA -0.621 44.469 45.100 -0.018 0.000 0.907 233 G HN 0.729 nan 8.290 nan 0.000 0.509 234 E N -0.360 119.831 120.200 -0.015 0.000 2.558 234 E HA 0.276 4.592 4.350 -0.058 0.000 0.255 234 E C 1.328 177.922 176.600 -0.011 0.000 0.968 234 E CA 1.202 57.595 56.400 -0.013 0.000 0.939 234 E CB 0.013 29.704 29.700 -0.015 0.000 0.921 234 E HN 1.046 nan 8.360 nan 0.000 0.477 235 G N 3.622 112.417 108.800 -0.008 0.000 2.175 235 G HA2 -0.262 3.663 3.960 -0.058 0.000 0.244 235 G HA3 -0.262 3.663 3.960 -0.058 0.000 0.244 235 G C 0.002 174.900 174.900 -0.004 0.000 0.982 235 G CA 0.337 45.433 45.100 -0.006 0.000 0.641 235 G HN 0.579 nan 8.290 nan 0.000 0.527 236 E N 0.219 120.418 120.200 -0.002 0.000 2.264 236 E HA 0.516 4.831 4.350 -0.058 0.000 0.260 236 E C -2.488 174.117 176.600 0.008 0.000 0.961 236 E CA -2.223 54.178 56.400 0.001 0.000 0.834 236 E CB 1.281 30.981 29.700 0.000 0.000 1.230 236 E HN 0.064 nan 8.360 nan 0.000 0.412 237 P HA -0.063 nan 4.420 nan 0.000 0.266 237 P C -0.890 176.427 177.300 0.028 0.000 1.195 237 P CA 0.296 63.407 63.100 0.019 0.000 0.768 237 P CB 0.390 32.103 31.700 0.021 0.000 0.838 238 E N 2.675 122.891 120.200 0.027 0.000 2.299 238 E HA 0.024 4.340 4.350 -0.058 0.000 0.272 238 E C -0.738 175.894 176.600 0.053 0.000 1.043 238 E CA -0.053 56.366 56.400 0.032 0.000 0.895 238 E CB 0.305 30.016 29.700 0.017 0.000 1.011 238 E HN 0.344 nan 8.360 nan 0.000 0.432 239 E N 4.455 124.704 120.200 0.082 0.000 2.182 239 E HA 0.259 4.574 4.350 -0.058 0.000 0.258 239 E C -0.763 175.889 176.600 0.088 0.000 0.879 239 E CA -0.383 56.105 56.400 0.146 0.000 0.754 239 E CB 1.416 31.266 29.700 0.250 0.000 1.162 239 E HN 0.455 nan 8.360 nan 0.000 0.419 240 L N 2.847 124.077 121.223 0.012 0.000 2.426 240 L HA 0.216 4.521 4.340 -0.058 0.000 0.271 240 L C 0.611 177.221 176.870 -0.434 0.000 1.169 240 L CA -0.059 54.703 54.840 -0.129 0.000 0.836 240 L CB 0.431 42.451 42.059 -0.065 0.000 1.112 240 L HN 0.553 nan 8.230 nan 0.000 0.465 241 M N 5.907 125.107 119.600 -0.666 0.000 3.042 241 M HA 0.273 4.719 4.480 -0.058 0.000 0.283 241 M C -0.827 175.138 176.300 -0.558 0.000 1.473 241 M CA -0.326 54.221 55.300 -1.255 0.000 1.583 241 M CB -0.257 31.871 32.600 -0.787 0.000 1.221 241 M HN 0.435 nan 8.290 nan 0.000 0.518 242 V N 0.347 120.044 119.914 -0.362 0.000 2.962 242 V HA 0.585 4.671 4.120 -0.058 0.000 0.313 242 V C -0.244 175.908 176.094 0.097 0.000 1.099 242 V CA -0.898 61.380 62.300 -0.038 0.000 0.971 242 V CB 1.920 33.761 31.823 0.030 0.000 1.028 242 V HN 0.700 nan 8.190 nan 0.000 0.430 243 D N 1.958 122.482 120.400 0.206 0.000 2.800 243 D HA -0.153 4.453 4.640 -0.058 0.000 0.232 243 D C 0.264 176.455 176.300 -0.182 0.000 1.137 243 D CA 1.355 55.475 54.000 0.200 0.000 0.718 243 D CB -0.944 39.925 40.800 0.114 0.000 1.084 243 D HN 1.071 nan 8.370 nan 0.000 0.432 244 N N 0.705 119.340 118.700 -0.107 0.000 3.259 244 N HA 0.072 4.777 4.740 -0.058 0.000 0.308 244 N C -0.065 175.176 175.510 -0.448 0.000 1.334 244 N CA -0.399 52.171 53.050 -0.801 0.000 1.202 244 N CB -0.577 37.770 38.487 -0.234 0.000 1.485 244 N HN 0.476 nan 8.380 nan 0.000 0.549 245 W N -0.439 120.715 121.300 -0.242 0.000 3.032 245 W HA 0.505 5.130 4.660 -0.058 0.000 0.335 245 W C -0.739 175.940 176.519 0.266 0.000 1.154 245 W CA -1.048 56.367 57.345 0.117 0.000 1.204 245 W CB 0.818 30.323 29.460 0.075 0.000 1.416 245 W HN -0.074 nan 8.180 nan 0.000 0.521 246 R N 2.815 123.612 120.500 0.495 0.000 2.368 246 R HA 0.477 4.783 4.340 -0.058 0.000 0.302 246 R C -2.334 174.165 176.300 0.331 0.000 1.002 246 R CA -1.395 54.878 56.100 0.287 0.000 0.929 246 R CB 1.342 31.820 30.300 0.296 0.000 1.073 246 R HN 0.079 nan 8.270 nan 0.000 0.464 247 P HA 0.054 nan 4.420 nan 0.000 0.272 247 P C -1.041 176.311 177.300 0.086 0.000 1.230 247 P CA -0.169 63.080 63.100 0.249 0.000 0.788 247 P CB 0.756 32.526 31.700 0.117 0.000 0.949 248 A N 2.211 125.054 122.820 0.038 0.000 2.520 248 A HA 0.128 4.414 4.320 -0.058 0.000 0.235 248 A C 0.167 177.725 177.584 -0.043 0.000 1.065 248 A CA 0.376 52.383 52.037 -0.050 0.000 0.764 248 A CB -0.337 18.622 19.000 -0.068 0.000 1.002 248 A HN 0.429 nan 8.150 nan 0.000 0.502 249 Q N 0.387 120.149 119.800 -0.063 0.000 2.351 249 Q HA 0.485 4.790 4.340 -0.058 0.000 0.273 249 Q C -2.589 173.381 176.000 -0.050 0.000 1.077 249 Q CA -2.059 53.721 55.803 -0.039 0.000 0.843 249 Q CB 0.627 29.359 28.738 -0.010 0.000 1.367 249 Q HN 0.464 nan 8.270 nan 0.000 0.449 250 P HA 0.001 nan 4.420 nan 0.000 0.267 250 P C 0.542 177.822 177.300 -0.033 0.000 1.205 250 P CA -0.097 62.981 63.100 -0.036 0.000 0.765 250 P CB 0.505 32.192 31.700 -0.023 0.000 0.828 251 L N 4.205 125.397 121.223 -0.052 0.000 2.141 251 L HA -0.131 4.174 4.340 -0.058 0.000 0.209 251 L C 1.148 178.013 176.870 -0.007 0.000 1.094 251 L CA 1.626 56.434 54.840 -0.053 0.000 0.763 251 L CB -0.779 41.231 42.059 -0.082 0.000 0.908 251 L HN 0.430 nan 8.230 nan 0.000 0.437 252 K N -1.350 119.046 120.400 -0.006 0.000 1.779 252 K HA -0.350 3.935 4.320 -0.058 0.000 0.128 252 K C 0.545 177.153 176.600 0.015 0.000 1.288 252 K CA 1.643 57.934 56.287 0.007 0.000 0.398 252 K CB -1.361 31.150 32.500 0.018 0.000 0.609 252 K HN 0.241 nan 8.250 nan 0.000 0.874 253 N N 2.879 121.595 118.700 0.027 0.000 3.052 253 N HA 0.095 4.801 4.740 -0.058 0.000 0.302 253 N C -0.988 174.549 175.510 0.046 0.000 1.332 253 N CA 0.340 53.408 53.050 0.031 0.000 1.129 253 N CB -0.174 38.331 38.487 0.030 0.000 1.436 253 N HN 0.182 nan 8.380 nan 0.000 0.536 254 R N -0.052 120.477 120.500 0.047 0.000 2.807 254 R HA 0.341 4.647 4.340 -0.058 0.000 0.276 254 R C -0.665 175.669 176.300 0.055 0.000 0.979 254 R CA -0.701 55.444 56.100 0.074 0.000 0.928 254 R CB 2.296 32.669 30.300 0.121 0.000 1.191 254 R HN 0.194 nan 8.270 nan 0.000 0.471 255 Q N 2.327 122.174 119.800 0.077 0.000 2.365 255 Q HA 0.450 4.755 4.340 -0.058 0.000 0.269 255 Q C -1.195 174.867 176.000 0.104 0.000 1.061 255 Q CA -0.665 55.176 55.803 0.063 0.000 0.816 255 Q CB 1.708 30.478 28.738 0.054 0.000 1.325 255 Q HN 0.546 nan 8.270 nan 0.000 0.446 256 I N 3.691 124.309 120.570 0.079 0.000 2.353 256 I HA 0.333 4.468 4.170 -0.058 0.000 0.293 256 I C -0.150 176.059 176.117 0.152 0.000 0.992 256 I CA -0.718 60.665 61.300 0.137 0.000 1.268 256 I CB 1.135 39.158 38.000 0.038 0.000 1.387 256 I HN 0.362 nan 8.210 nan 0.000 0.478 257 K N 4.939 125.461 120.400 0.203 0.000 2.123 257 K HA 0.770 5.056 4.320 -0.058 0.000 0.259 257 K C -0.699 176.015 176.600 0.191 0.000 0.960 257 K CA -0.630 55.744 56.287 0.145 0.000 0.872 257 K CB 2.227 34.791 32.500 0.107 0.000 1.079 257 K HN 0.653 nan 8.250 nan 0.000 0.440 258 A N 0.692 123.536 122.820 0.041 0.000 2.350 258 A HA 0.351 4.636 4.320 -0.058 0.000 0.324 258 A C 0.641 178.069 177.584 -0.260 0.000 1.118 258 A CA -0.546 51.368 52.037 -0.205 0.000 0.783 258 A CB 0.843 19.545 19.000 -0.496 0.000 1.236 258 A HN 0.706 nan 8.150 nan 0.000 0.457 259 S N 0.640 116.090 115.700 -0.417 0.000 2.575 259 S HA 0.397 4.832 4.470 -0.058 0.000 0.215 259 S C 0.072 174.705 174.600 0.054 0.000 0.966 259 S CA 0.155 58.176 58.200 -0.298 0.000 0.911 259 S CB -0.888 61.793 63.200 -0.866 0.000 0.780 259 S HN 1.211 nan 8.310 nan 0.000 0.514 260 F N -0.013 119.884 119.950 -0.089 0.000 2.664 260 F HA 0.849 5.341 4.527 -0.058 0.000 0.317 260 F C -0.820 174.706 175.800 -0.457 0.000 1.108 260 F CA -1.454 56.379 58.000 -0.278 0.000 0.957 260 F CB 1.073 39.889 39.000 -0.307 0.000 1.365 260 F HN 0.066 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.083 120.400 -0.529 0.000 2.780 261 K HA 0.000 4.285 4.320 -0.058 0.000 0.191 261 K CA 0.000 56.000 56.287 -0.478 0.000 0.838 261 K CB 0.000 32.092 32.500 -0.680 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543