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 1lzv_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGHGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG 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 0.000 176.588 176.519 0.115 0.000 1.175 5 W CA 0.000 57.413 57.345 0.113 0.000 1.226 5 W CB 0.000 29.460 29.460 0.000 0.000 1.126 6 G N 0.333 109.406 108.800 0.455 0.000 2.604 6 G HA2 0.411 4.338 3.960 -0.055 0.000 0.242 6 G HA3 0.411 4.338 3.960 -0.055 0.000 0.242 6 G C -1.462 173.573 174.900 0.226 0.000 1.208 6 G CA -0.286 44.901 45.100 0.144 0.000 0.912 6 G HN 0.650 nan 8.290 nan 0.000 0.502 7 H N -0.656 118.422 119.070 0.013 0.000 3.233 7 H HA 0.409 4.929 4.556 -0.061 0.000 0.263 7 H C 1.438 176.682 175.328 -0.140 0.000 1.168 7 H CA 0.156 56.189 56.048 -0.025 0.000 1.159 7 H CB 0.848 30.602 29.762 -0.014 0.000 1.593 7 H HN 0.661 nan 8.280 nan 0.000 0.580 8 G N 0.338 109.088 108.800 -0.083 0.000 2.631 8 G HA2 -0.052 3.875 3.960 -0.055 0.000 0.271 8 G HA3 -0.052 3.875 3.960 -0.055 0.000 0.271 8 G C 1.036 175.887 174.900 -0.082 0.000 1.302 8 G CA -0.350 44.703 45.100 -0.078 0.000 1.002 8 G HN 0.310 nan 8.290 nan 0.000 0.519 9 K N -1.338 118.989 120.400 -0.121 0.000 2.148 9 K HA -0.071 4.216 4.320 -0.055 0.000 0.204 9 K C 1.639 178.062 176.600 -0.295 0.000 1.050 9 K CA 1.001 57.150 56.287 -0.231 0.000 0.942 9 K CB -0.077 32.217 32.500 -0.344 0.000 0.724 9 K HN 0.587 nan 8.250 nan 0.000 0.446 10 H N -0.444 118.589 119.070 -0.061 0.000 2.575 10 H HA 0.071 4.593 4.556 -0.058 0.000 0.267 10 H C 0.338 175.379 175.328 -0.478 0.000 0.966 10 H CA 0.652 56.565 56.048 -0.225 0.000 1.165 10 H CB 0.556 30.222 29.762 -0.160 0.000 1.433 10 H HN 0.421 nan 8.280 nan 0.000 0.544 11 N N -0.325 118.305 118.700 -0.118 0.000 2.217 11 N HA 0.058 4.765 4.740 -0.055 0.000 0.239 11 N C 0.787 176.405 175.510 0.180 0.000 1.330 11 N CA -0.011 53.036 53.050 -0.005 0.000 0.838 11 N CB -0.179 38.349 38.487 0.068 0.000 1.287 11 N HN 0.018 nan 8.380 nan 0.000 0.498 12 G N 1.489 110.330 108.800 0.070 0.000 2.683 12 G HA2 0.265 4.192 3.960 -0.055 0.000 0.260 12 G HA3 0.265 4.192 3.960 -0.055 0.000 0.260 12 G C -1.445 173.032 174.900 -0.706 0.000 1.238 12 G CA -0.988 44.000 45.100 -0.187 0.000 0.934 12 G HN -0.068 nan 8.290 nan 0.000 0.534 13 P HA -0.183 nan 4.420 nan 0.000 0.218 13 P C 1.737 178.465 177.300 -0.954 0.000 1.147 13 P CA 1.638 63.536 63.100 -2.003 0.000 0.827 13 P CB 0.190 31.104 31.700 -1.311 0.000 0.778 14 E N -1.606 118.249 120.200 -0.574 0.000 2.285 14 E HA -0.188 4.129 4.350 -0.055 0.000 0.194 14 E C 1.377 177.743 176.600 -0.391 0.000 0.997 14 E CA 1.295 57.469 56.400 -0.376 0.000 0.845 14 E CB -1.126 28.353 29.700 -0.369 0.000 0.782 14 E HN 0.467 nan 8.360 nan 0.000 0.491 15 H N -1.174 117.738 119.070 -0.264 0.000 2.595 15 H HA 0.051 4.575 4.556 -0.054 0.000 0.265 15 H C 1.190 176.439 175.328 -0.133 0.000 0.953 15 H CA 0.276 56.191 56.048 -0.222 0.000 1.197 15 H CB -0.004 29.721 29.762 -0.061 0.000 1.438 15 H HN 0.192 nan 8.280 nan 0.000 0.531 16 W N 2.027 123.291 121.300 -0.060 0.000 2.331 16 W HA -0.175 4.450 4.660 -0.057 0.000 0.291 16 W C 2.422 178.952 176.519 0.018 0.000 1.214 16 W CA 1.506 58.860 57.345 0.014 0.000 1.228 16 W CB -1.276 28.160 29.460 -0.039 0.000 1.135 16 W HN 0.562 nan 8.180 nan 0.000 0.537 17 H N -0.649 118.582 119.070 0.268 0.000 2.489 17 H HA -0.065 4.460 4.556 -0.053 0.000 0.295 17 H C 1.694 177.080 175.328 0.097 0.000 1.082 17 H CA 1.761 57.902 56.048 0.154 0.000 1.295 17 H CB -0.833 28.976 29.762 0.078 0.000 1.380 17 H HN 0.074 nan 8.280 nan 0.000 0.548 18 K N 0.030 120.387 120.400 -0.072 0.000 2.062 18 K HA -0.068 4.219 4.320 -0.055 0.000 0.205 18 K C 1.394 177.956 176.600 -0.063 0.000 1.051 18 K CA 1.320 57.613 56.287 0.011 0.000 0.941 18 K CB 0.209 32.670 32.500 -0.066 0.000 0.719 18 K HN 0.383 nan 8.250 nan 0.000 0.440 19 D N -0.532 119.765 120.400 -0.172 0.000 2.240 19 D HA 0.009 4.616 4.640 -0.055 0.000 0.206 19 D C -0.250 175.538 176.300 -0.852 0.000 0.963 19 D CA 0.811 54.493 54.000 -0.531 0.000 0.863 19 D CB 0.428 40.792 40.800 -0.726 0.000 0.973 19 D HN 0.035 nan 8.370 nan 0.000 0.501 20 F N 0.162 120.104 119.950 -0.014 0.000 2.564 20 F HA 0.310 4.803 4.527 -0.057 0.000 0.368 20 F C -1.846 173.970 175.800 0.026 0.000 1.127 20 F CA -2.137 55.840 58.000 -0.037 0.000 1.170 20 F CB 1.782 40.697 39.000 -0.142 0.000 1.397 20 F HN -0.250 nan 8.300 nan 0.000 0.493 21 P HA -0.226 nan 4.420 nan 0.000 0.217 21 P C 2.039 179.408 177.300 0.114 0.000 1.148 21 P CA 1.347 64.514 63.100 0.111 0.000 0.834 21 P CB 0.348 32.083 31.700 0.058 0.000 0.783 22 I N -1.241 119.397 120.570 0.114 0.000 3.010 22 I HA -0.220 3.917 4.170 -0.055 0.000 0.271 22 I C 1.738 177.915 176.117 0.100 0.000 1.293 22 I CA 0.569 61.921 61.300 0.088 0.000 1.452 22 I CB -0.195 37.846 38.000 0.067 0.000 1.082 22 I HN -0.096 nan 8.210 nan 0.000 0.484 23 A N 0.556 123.464 122.820 0.147 0.000 2.024 23 A HA -0.205 4.082 4.320 -0.055 0.000 0.220 23 A C 1.927 179.585 177.584 0.123 0.000 1.164 23 A CA 1.426 53.564 52.037 0.168 0.000 0.643 23 A CB -0.308 18.852 19.000 0.267 0.000 0.806 23 A HN 0.493 nan 8.150 nan 0.000 0.451 24 K N -0.006 120.451 120.400 0.096 0.000 2.576 24 K HA 0.257 4.544 4.320 -0.055 0.000 0.209 24 K C 0.903 177.530 176.600 0.044 0.000 1.049 24 K CA 0.062 56.380 56.287 0.052 0.000 1.140 24 K CB 0.541 33.053 32.500 0.019 0.000 0.871 24 K HN 0.381 nan 8.250 nan 0.000 0.479 25 G N 0.895 109.729 108.800 0.057 0.000 2.583 25 G HA2 -0.054 3.873 3.960 -0.055 0.000 0.275 25 G HA3 -0.054 3.873 3.960 -0.055 0.000 0.275 25 G C 0.570 175.499 174.900 0.049 0.000 1.342 25 G CA -0.284 44.847 45.100 0.051 0.000 1.030 25 G HN 0.102 nan 8.290 nan 0.000 0.520 26 E N -0.453 119.778 120.200 0.051 0.000 2.250 26 E HA -0.018 4.299 4.350 -0.055 0.000 0.192 26 E C 1.349 177.995 176.600 0.077 0.000 0.986 26 E CA 0.384 56.816 56.400 0.054 0.000 0.849 26 E CB 0.273 30.002 29.700 0.047 0.000 0.797 26 E HN 0.614 nan 8.360 nan 0.000 0.482 27 R N 0.908 121.465 120.500 0.094 0.000 2.886 27 R HA 0.302 4.609 4.340 -0.055 0.000 0.306 27 R C 0.008 176.406 176.300 0.162 0.000 1.300 27 R CA -0.409 55.775 56.100 0.139 0.000 1.441 27 R CB 0.469 30.854 30.300 0.141 0.000 1.328 27 R HN -0.216 nan 8.270 nan 0.000 0.629 28 Q N 0.875 120.757 119.800 0.137 0.000 2.317 28 Q HA 0.429 4.736 4.340 -0.055 0.000 0.229 28 Q C -0.382 175.714 176.000 0.160 0.000 0.984 28 Q CA -0.133 55.752 55.803 0.136 0.000 0.911 28 Q CB 2.039 30.835 28.738 0.096 0.000 1.217 28 Q HN 0.392 nan 8.270 nan 0.000 0.501 29 S N 1.099 116.882 115.700 0.139 0.000 2.627 29 S HA 0.638 5.075 4.470 -0.055 0.000 0.283 29 S C -2.467 172.110 174.600 -0.037 0.000 1.127 29 S CA -1.053 57.175 58.200 0.046 0.000 0.863 29 S CB 2.268 65.493 63.200 0.043 0.000 1.121 29 S HN 0.444 nan 8.310 nan 0.000 0.479 30 P HA 0.513 nan 4.420 nan 0.000 0.289 30 P C -0.913 176.211 177.300 -0.293 0.000 1.299 30 P CA -0.389 62.367 63.100 -0.574 0.000 0.766 30 P CB 0.508 31.633 31.700 -0.959 0.000 1.226 31 V N -4.579 115.156 119.914 -0.299 0.000 3.181 31 V HA 0.554 4.641 4.120 -0.055 0.000 0.308 31 V C -1.060 174.952 176.094 -0.137 0.000 1.214 31 V CA -1.101 61.084 62.300 -0.193 0.000 1.053 31 V CB 1.478 33.128 31.823 -0.288 0.000 1.069 31 V HN 0.462 nan 8.190 nan 0.000 0.441 32 D N 0.877 121.198 120.400 -0.133 0.000 2.277 32 D HA 0.463 5.070 4.640 -0.055 0.000 0.249 32 D C -0.347 175.847 176.300 -0.176 0.000 1.134 32 D CA -0.232 53.699 54.000 -0.116 0.000 0.863 32 D CB 0.965 41.706 40.800 -0.100 0.000 1.143 32 D HN 0.672 nan 8.370 nan 0.000 0.458 33 I N 3.510 123.953 120.570 -0.211 0.000 2.312 33 I HA 0.119 4.256 4.170 -0.055 0.000 0.291 33 I C 0.209 176.115 176.117 -0.351 0.000 1.031 33 I CA -0.472 60.609 61.300 -0.365 0.000 1.293 33 I CB 0.996 38.634 38.000 -0.603 0.000 1.403 33 I HN 0.392 nan 8.210 nan 0.000 0.484 34 D N 5.851 126.087 120.400 -0.273 0.000 2.411 34 D HA 0.029 4.636 4.640 -0.055 0.000 0.225 34 D C 1.431 177.600 176.300 -0.218 0.000 1.156 34 D CA -0.158 53.731 54.000 -0.184 0.000 0.874 34 D CB 1.296 42.043 40.800 -0.088 0.000 1.034 34 D HN 0.689 nan 8.370 nan 0.000 0.502 35 T N 1.300 115.688 114.554 -0.277 0.000 2.849 35 T HA -0.208 4.109 4.350 -0.055 0.000 0.270 35 T C 1.252 175.818 174.700 -0.223 0.000 1.066 35 T CA 1.263 63.228 62.100 -0.225 0.000 1.130 35 T CB -0.379 68.355 68.868 -0.224 0.000 0.864 35 T HN 0.515 nan 8.240 nan 0.000 0.481 36 H N -0.188 118.893 119.070 0.018 0.000 2.563 36 H HA 0.275 4.798 4.556 -0.055 0.000 0.264 36 H C 2.040 177.372 175.328 0.007 0.000 0.957 36 H CA 1.002 57.062 56.048 0.020 0.000 1.173 36 H CB 0.354 30.122 29.762 0.010 0.000 1.420 36 H HN 0.342 nan 8.280 nan 0.000 0.551 37 T N -0.284 114.312 114.554 0.070 0.000 3.015 37 T HA 0.278 4.595 4.350 -0.055 0.000 0.250 37 T C 1.136 175.848 174.700 0.019 0.000 1.057 37 T CA 0.288 62.411 62.100 0.038 0.000 1.066 37 T CB 0.076 68.951 68.868 0.012 0.000 0.959 37 T HN 0.364 nan 8.240 nan 0.000 0.488 38 A N 2.170 124.991 122.820 0.001 0.000 2.540 38 A HA 0.314 4.601 4.320 -0.055 0.000 0.239 38 A C 0.334 177.950 177.584 0.053 0.000 1.061 38 A CA 0.202 52.256 52.037 0.028 0.000 0.758 38 A CB 0.071 19.105 19.000 0.057 0.000 0.991 38 A HN 0.296 nan 8.150 nan 0.000 0.502 39 K N 1.675 122.108 120.400 0.054 0.000 2.159 39 K HA 0.310 4.597 4.320 -0.055 0.000 0.266 39 K C -1.177 175.446 176.600 0.038 0.000 0.975 39 K CA -0.552 55.764 56.287 0.048 0.000 0.865 39 K CB 0.749 33.269 32.500 0.033 0.000 1.087 39 K HN 0.677 nan 8.250 nan 0.000 0.446 40 Y N 3.636 123.885 120.300 -0.085 0.000 2.436 40 Y HA 0.049 4.565 4.550 -0.055 0.000 0.336 40 Y C -0.500 175.355 175.900 -0.075 0.000 1.049 40 Y CA -0.198 57.824 58.100 -0.130 0.000 1.294 40 Y CB 0.525 38.905 38.460 -0.133 0.000 1.179 40 Y HN 0.496 nan 8.280 nan 0.000 0.520 41 D N 9.040 129.080 120.400 -0.600 0.000 2.472 41 D HA 0.264 4.871 4.640 -0.055 0.000 0.234 41 D C -2.186 173.683 176.300 -0.717 0.000 1.088 41 D CA -2.140 51.568 54.000 -0.486 0.000 0.882 41 D CB 1.822 42.490 40.800 -0.220 0.000 1.037 41 D HN 0.368 nan 8.370 nan 0.000 0.520 42 P HA -0.132 nan 4.420 nan 0.000 0.221 42 P C 1.274 178.436 177.300 -0.230 0.000 1.145 42 P CA 0.848 63.637 63.100 -0.519 0.000 0.795 42 P CB 0.200 31.768 31.700 -0.219 0.000 0.775 43 S N -1.673 113.917 115.700 -0.182 0.000 2.607 43 S HA 0.011 4.448 4.470 -0.055 0.000 0.224 43 S C 0.710 175.273 174.600 -0.062 0.000 0.969 43 S CA -0.007 58.139 58.200 -0.091 0.000 0.927 43 S CB -1.145 62.016 63.200 -0.064 0.000 0.772 43 S HN 0.042 nan 8.310 nan 0.000 0.533 44 L N 2.566 123.739 121.223 -0.083 0.000 2.410 44 L HA 0.275 4.582 4.340 -0.055 0.000 0.273 44 L C 0.530 177.417 176.870 0.028 0.000 1.144 44 L CA -0.400 54.439 54.840 -0.001 0.000 0.863 44 L CB 0.428 42.494 42.059 0.013 0.000 1.140 44 L HN 0.101 nan 8.230 nan 0.000 0.463 45 K N 3.680 124.110 120.400 0.050 0.000 2.138 45 K HA 0.374 4.662 4.320 -0.055 0.000 0.251 45 K C -2.214 174.438 176.600 0.087 0.000 1.015 45 K CA -1.797 54.515 56.287 0.042 0.000 0.917 45 K CB 0.288 32.797 32.500 0.016 0.000 1.021 45 K HN 0.225 nan 8.250 nan 0.000 0.485 46 P HA 0.167 nan 4.420 nan 0.000 0.274 46 P C -0.155 177.169 177.300 0.040 0.000 1.231 46 P CA -0.298 62.854 63.100 0.086 0.000 0.790 46 P CB 0.477 32.199 31.700 0.037 0.000 0.951 47 L N 1.214 122.458 121.223 0.034 0.000 2.426 47 L HA 0.201 4.508 4.340 -0.055 0.000 0.271 47 L C 0.785 177.581 176.870 -0.123 0.000 1.169 47 L CA 0.428 55.196 54.840 -0.119 0.000 0.836 47 L CB 0.512 42.445 42.059 -0.209 0.000 1.112 47 L HN 0.357 nan 8.230 nan 0.000 0.465 48 S N 2.728 118.330 115.700 -0.164 0.000 2.669 48 S HA 0.496 4.933 4.470 -0.055 0.000 0.315 48 S C -0.762 173.704 174.600 -0.224 0.000 1.106 48 S CA -0.647 57.459 58.200 -0.157 0.000 1.107 48 S CB 0.734 63.865 63.200 -0.115 0.000 0.990 48 S HN 0.269 nan 8.310 nan 0.000 0.471 49 V N 4.910 124.656 119.914 -0.281 0.000 2.370 49 V HA 0.510 4.597 4.120 -0.055 0.000 0.283 49 V C -0.191 175.662 176.094 -0.403 0.000 1.023 49 V CA -0.625 61.394 62.300 -0.467 0.000 0.857 49 V CB 1.648 33.087 31.823 -0.639 0.000 0.985 49 V HN 0.873 nan 8.190 nan 0.000 0.443 50 S N 5.168 120.677 115.700 -0.317 0.000 2.406 50 S HA 0.454 4.891 4.470 -0.055 0.000 0.224 50 S C -0.514 174.147 174.600 0.101 0.000 1.426 50 S CA -0.421 57.714 58.200 -0.108 0.000 1.179 50 S CB 0.135 63.312 63.200 -0.038 0.000 1.042 50 S HN 0.640 nan 8.310 nan 0.000 0.479 51 Y N 1.765 122.045 120.300 -0.033 0.000 2.681 51 Y HA 0.167 4.685 4.550 -0.052 0.000 0.267 51 Y C 1.501 177.393 175.900 -0.014 0.000 1.166 51 Y CA -1.727 56.355 58.100 -0.030 0.000 1.209 51 Y CB -0.354 38.082 38.460 -0.040 0.000 1.161 51 Y HN 0.579 nan 8.280 nan 0.000 0.534 52 D N -1.135 119.340 120.400 0.125 0.000 2.277 52 D HA -0.110 4.497 4.640 -0.055 0.000 0.208 52 D C 1.007 177.346 176.300 0.064 0.000 0.962 52 D CA 0.825 54.868 54.000 0.071 0.000 0.865 52 D CB 0.230 41.052 40.800 0.036 0.000 0.939 52 D HN 0.227 nan 8.370 nan 0.000 0.510 53 Q N 0.226 120.070 119.800 0.074 0.000 2.247 53 Q HA 0.316 4.623 4.340 -0.055 0.000 0.211 53 Q C 0.321 176.370 176.000 0.082 0.000 0.861 53 Q CA -0.192 55.649 55.803 0.063 0.000 0.949 53 Q CB 0.914 29.682 28.738 0.050 0.000 1.115 53 Q HN 0.315 nan 8.270 nan 0.000 0.507 54 A N 1.497 124.376 122.820 0.099 0.000 2.584 54 A HA 0.133 4.420 4.320 -0.055 0.000 0.239 54 A C 0.039 177.746 177.584 0.206 0.000 1.043 54 A CA 0.699 52.812 52.037 0.127 0.000 0.756 54 A CB 0.039 19.071 19.000 0.053 0.000 0.963 54 A HN 0.094 nan 8.150 nan 0.000 0.511 55 T N 2.891 117.607 114.554 0.270 0.000 2.912 55 T HA 0.446 4.763 4.350 -0.055 0.000 0.326 55 T C 0.325 175.129 174.700 0.174 0.000 1.080 55 T CA 0.038 62.249 62.100 0.185 0.000 1.000 55 T CB 0.524 69.459 68.868 0.111 0.000 1.008 55 T HN 0.972 nan 8.240 nan 0.000 0.473 56 S N 3.307 119.000 115.700 -0.010 0.000 2.592 56 S HA 0.534 4.971 4.470 -0.055 0.000 0.271 56 S C 0.727 175.177 174.600 -0.250 0.000 1.326 56 S CA -0.743 57.153 58.200 -0.507 0.000 1.024 56 S CB 0.792 63.712 63.200 -0.467 0.000 0.921 56 S HN 0.590 nan 8.310 nan 0.000 0.527 57 L N 0.514 121.578 121.223 -0.265 0.000 2.664 57 L HA 0.508 4.815 4.340 -0.055 0.000 0.198 57 L C 1.207 178.044 176.870 -0.056 0.000 1.057 57 L CA -0.130 54.643 54.840 -0.112 0.000 0.871 57 L CB 0.153 42.168 42.059 -0.073 0.000 1.364 57 L HN 0.640 nan 8.230 nan 0.000 0.483 58 R N -0.051 120.403 120.500 -0.077 0.000 2.764 58 R HA 0.624 4.931 4.340 -0.055 0.000 0.270 58 R C -1.934 174.310 176.300 -0.093 0.000 1.014 58 R CA -0.608 55.472 56.100 -0.033 0.000 0.904 58 R CB 3.085 33.356 30.300 -0.048 0.000 1.236 58 R HN 0.002 nan 8.270 nan 0.000 0.466 59 I N 4.459 124.955 120.570 -0.123 0.000 2.498 59 I HA 0.490 4.627 4.170 -0.055 0.000 0.290 59 I C -1.595 174.436 176.117 -0.143 0.000 1.032 59 I CA -0.900 60.259 61.300 -0.234 0.000 1.073 59 I CB 1.634 39.316 38.000 -0.530 0.000 1.251 59 I HN 0.639 nan 8.210 nan 0.000 0.426 60 L N 5.316 126.489 121.223 -0.083 0.000 2.424 60 L HA 0.657 4.964 4.340 -0.055 0.000 0.258 60 L C -1.688 175.188 176.870 0.010 0.000 0.995 60 L CA -0.797 54.014 54.840 -0.047 0.000 0.821 60 L CB 2.011 44.044 42.059 -0.042 0.000 1.383 60 L HN 0.523 nan 8.230 nan 0.000 0.410 61 N N 1.756 120.456 118.700 -0.001 0.000 2.462 61 N HA 0.203 4.910 4.740 -0.055 0.000 0.242 61 N C -0.387 175.120 175.510 -0.004 0.000 1.010 61 N CA -0.380 52.688 53.050 0.029 0.000 0.939 61 N CB 0.871 39.357 38.487 -0.002 0.000 1.127 61 N HN 0.881 nan 8.380 nan 0.000 0.509 62 N N 2.758 121.458 118.700 0.001 0.000 2.268 62 N HA 0.168 4.875 4.740 -0.055 0.000 0.204 62 N C 1.029 176.440 175.510 -0.165 0.000 1.124 62 N CA 0.237 53.264 53.050 -0.038 0.000 0.838 62 N CB 0.170 38.669 38.487 0.019 0.000 0.994 62 N HN 0.610 nan 8.380 nan 0.000 0.489 63 G N -0.373 108.338 108.800 -0.149 0.000 2.176 63 G HA2 -0.311 3.616 3.960 -0.055 0.000 0.253 63 G HA3 -0.311 3.616 3.960 -0.055 0.000 0.253 63 G C 0.573 175.296 174.900 -0.295 0.000 0.979 63 G CA 0.639 45.585 45.100 -0.256 0.000 0.641 63 G HN 0.563 nan 8.290 nan 0.000 0.530 64 H N -0.843 118.309 119.070 0.137 0.000 3.400 64 H HA 0.645 5.205 4.556 0.007 0.000 0.251 64 H C 1.212 176.593 175.328 0.088 0.000 1.040 64 H CA 1.296 57.464 56.048 0.200 0.000 1.175 64 H CB 0.964 30.803 29.762 0.130 0.000 1.487 64 H HN 1.205 nan 8.280 nan 0.000 0.505 65 A N 0.756 123.652 122.820 0.127 0.000 2.552 65 A HA 0.472 4.759 4.320 -0.055 0.000 0.308 65 A C -1.915 175.759 177.584 0.150 0.000 1.114 65 A CA -0.677 51.398 52.037 0.064 0.000 0.610 65 A CB 0.230 19.165 19.000 -0.108 0.000 1.402 65 A HN 0.094 nan 8.150 nan 0.000 0.563 66 F N 0.204 120.228 119.950 0.123 0.000 2.518 66 F HA 0.824 5.305 4.527 -0.076 0.000 0.323 66 F C -0.762 175.044 175.800 0.010 0.000 1.129 66 F CA -1.230 56.771 58.000 0.002 0.000 0.920 66 F CB 1.227 40.171 39.000 -0.094 0.000 1.160 66 F HN 0.284 nan 8.300 nan 0.000 0.440 67 N N 2.294 121.017 118.700 0.037 0.000 2.405 67 N HA 0.538 5.245 4.740 -0.055 0.000 0.299 67 N C -1.217 174.196 175.510 -0.162 0.000 1.075 67 N CA -0.717 52.294 53.050 -0.064 0.000 0.884 67 N CB 2.462 40.921 38.487 -0.048 0.000 1.194 67 N HN 0.535 nan 8.380 nan 0.000 0.491 68 V N 1.871 121.548 119.914 -0.395 0.000 2.370 68 V HA 0.257 4.344 4.120 -0.055 0.000 0.279 68 V C 0.162 176.026 176.094 -0.383 0.000 1.029 68 V CA -0.614 61.359 62.300 -0.545 0.000 0.870 68 V CB 0.790 31.953 31.823 -1.101 0.000 0.984 68 V HN 0.538 nan 8.190 nan 0.000 0.451 69 E N 4.290 124.314 120.200 -0.295 0.000 2.216 69 E HA 0.586 4.903 4.350 -0.055 0.000 0.279 69 E C -1.344 175.098 176.600 -0.264 0.000 0.997 69 E CA -0.348 55.961 56.400 -0.152 0.000 0.817 69 E CB 1.698 31.341 29.700 -0.094 0.000 1.096 69 E HN 0.491 nan 8.360 nan 0.000 0.393 70 F N 0.650 120.577 119.950 -0.038 0.000 2.556 70 F HA 0.173 4.667 4.527 -0.054 0.000 0.327 70 F C 0.341 176.152 175.800 0.019 0.000 1.059 70 F CA -1.160 56.838 58.000 -0.003 0.000 0.953 70 F CB 1.189 40.178 39.000 -0.018 0.000 1.227 70 F HN 0.326 nan 8.300 nan 0.000 0.478 71 D N 1.400 121.929 120.400 0.215 0.000 2.346 71 D HA 0.071 4.678 4.640 -0.055 0.000 0.260 71 D C -0.066 176.338 176.300 0.173 0.000 1.252 71 D CA -0.083 54.008 54.000 0.151 0.000 0.895 71 D CB 0.341 41.207 40.800 0.109 0.000 1.097 71 D HN 0.506 nan 8.370 nan 0.000 0.489 72 D N 1.406 121.925 120.400 0.198 0.000 2.559 72 D HA -0.043 4.564 4.640 -0.055 0.000 0.234 72 D C 0.619 177.077 176.300 0.263 0.000 1.226 72 D CA -0.193 53.948 54.000 0.235 0.000 0.830 72 D CB -0.316 40.733 40.800 0.415 0.000 1.028 72 D HN 0.233 nan 8.370 nan 0.000 0.492 73 S N -1.078 114.730 115.700 0.180 0.000 2.603 73 S HA 0.060 4.497 4.470 -0.055 0.000 0.220 73 S C 0.660 175.331 174.600 0.119 0.000 0.967 73 S CA -0.045 58.251 58.200 0.159 0.000 0.920 73 S CB 0.009 63.275 63.200 0.111 0.000 0.773 73 S HN 0.310 nan 8.310 nan 0.000 0.529 74 Q N -0.274 119.580 119.800 0.089 0.000 2.648 74 Q HA 0.330 4.637 4.340 -0.055 0.000 0.300 74 Q C -2.000 174.005 176.000 0.009 0.000 0.954 74 Q CA -0.924 54.907 55.803 0.047 0.000 0.757 74 Q CB 0.801 29.565 28.738 0.043 0.000 1.482 74 Q HN 0.020 nan 8.270 nan 0.000 0.437 75 D N 1.727 122.121 120.400 -0.010 0.000 2.619 75 D HA 0.076 4.683 4.640 -0.055 0.000 0.224 75 D C 0.368 176.668 176.300 -0.000 0.000 1.133 75 D CA 0.266 54.248 54.000 -0.030 0.000 1.017 75 D CB 0.215 40.992 40.800 -0.038 0.000 1.077 75 D HN 0.377 nan 8.370 nan 0.000 0.503 76 K N -0.406 120.003 120.400 0.016 0.000 2.391 76 K HA 0.439 4.726 4.320 -0.055 0.000 0.197 76 K C 0.365 177.000 176.600 0.059 0.000 1.087 76 K CA -0.374 55.937 56.287 0.038 0.000 1.012 76 K CB 1.098 33.628 32.500 0.050 0.000 0.925 76 K HN 0.057 nan 8.250 nan 0.000 0.547 77 A N 2.160 125.010 122.820 0.051 0.000 2.745 77 A HA 0.500 4.787 4.320 -0.055 0.000 0.301 77 A C -0.626 177.047 177.584 0.148 0.000 1.188 77 A CA -0.681 51.416 52.037 0.099 0.000 0.746 77 A CB 0.853 19.779 19.000 -0.123 0.000 1.207 77 A HN 0.166 nan 8.150 nan 0.000 0.432 78 V N -0.017 120.015 119.914 0.198 0.000 3.074 78 V HA 0.952 5.039 4.120 -0.055 0.000 0.314 78 V C -1.046 175.094 176.094 0.076 0.000 1.117 78 V CA -1.078 61.303 62.300 0.135 0.000 1.014 78 V CB 1.829 33.661 31.823 0.014 0.000 1.057 78 V HN 0.927 nan 8.190 nan 0.000 0.438 79 L N 1.959 123.154 121.223 -0.046 0.000 2.365 79 L HA 0.856 5.163 4.340 -0.055 0.000 0.273 79 L C -0.490 176.276 176.870 -0.172 0.000 1.000 79 L CA -0.100 54.592 54.840 -0.247 0.000 0.819 79 L CB 1.535 43.216 42.059 -0.629 0.000 1.284 79 L HN 1.104 nan 8.230 nan 0.000 0.418 80 K N 2.564 122.855 120.400 -0.182 0.000 2.533 80 K HA 0.742 5.029 4.320 -0.055 0.000 0.284 80 K C -0.180 176.336 176.600 -0.140 0.000 1.025 80 K CA -0.180 56.038 56.287 -0.115 0.000 0.900 80 K CB 1.680 34.140 32.500 -0.066 0.000 1.519 80 K HN 0.979 nan 8.250 nan 0.000 0.432 81 G N 0.356 109.100 108.800 -0.093 0.000 2.598 81 G HA2 0.058 3.985 3.960 -0.055 0.000 0.244 81 G HA3 0.058 3.985 3.960 -0.055 0.000 0.244 81 G C 0.592 175.425 174.900 -0.110 0.000 1.302 81 G CA 0.201 45.253 45.100 -0.081 0.000 0.903 81 G HN 1.666 nan 8.290 nan 0.000 0.575 82 G N -0.969 107.793 108.800 -0.064 0.000 2.561 82 G HA2 -0.052 3.875 3.960 -0.055 0.000 0.289 82 G HA3 -0.052 3.875 3.960 -0.055 0.000 0.289 82 G C -0.420 174.477 174.900 -0.005 0.000 1.169 82 G CA 1.740 46.819 45.100 -0.036 0.000 0.980 82 G HN 1.605 nan 8.290 nan 0.000 0.550 83 P HA 0.303 nan 4.420 nan 0.000 0.267 83 P C 0.761 178.031 177.300 -0.049 0.000 1.289 83 P CA 0.027 63.122 63.100 -0.009 0.000 0.866 83 P CB 0.134 31.850 31.700 0.027 0.000 1.309 84 L N 0.631 121.787 121.223 -0.112 0.000 2.417 84 L HA 0.304 4.611 4.340 -0.055 0.000 0.268 84 L C 0.453 177.332 176.870 0.015 0.000 1.158 84 L CA 0.206 54.986 54.840 -0.099 0.000 0.819 84 L CB 0.278 42.176 42.059 -0.267 0.000 1.112 84 L HN -0.190 nan 8.230 nan 0.000 0.458 85 D N 2.242 122.706 120.400 0.108 0.000 2.440 85 D HA 0.522 5.129 4.640 -0.055 0.000 0.239 85 D C 0.266 176.634 176.300 0.114 0.000 1.084 85 D CA 0.389 54.437 54.000 0.080 0.000 0.843 85 D CB 1.990 42.824 40.800 0.056 0.000 1.097 85 D HN 0.767 nan 8.370 nan 0.000 0.531 86 G N 1.994 110.829 108.800 0.059 0.000 2.631 86 G HA2 -0.152 3.775 3.960 -0.055 0.000 0.504 86 G HA3 -0.152 3.775 3.960 -0.055 0.000 0.504 86 G C -0.514 174.420 174.900 0.057 0.000 1.306 86 G CA -0.927 44.175 45.100 0.003 0.000 0.897 86 G HN 0.369 nan 8.290 nan 0.000 0.520 87 T N 0.704 115.223 114.554 -0.059 0.000 2.829 87 T HA 0.640 4.957 4.350 -0.055 0.000 0.282 87 T C -1.047 173.573 174.700 -0.133 0.000 0.990 87 T CA 0.025 62.108 62.100 -0.028 0.000 1.028 87 T CB 1.229 70.044 68.868 -0.089 0.000 0.951 87 T HN 0.504 nan 8.240 nan 0.000 0.460 88 Y N 1.474 121.669 120.300 -0.176 0.000 2.376 88 Y HA 0.490 5.006 4.550 -0.056 0.000 0.340 88 Y C 0.734 176.512 175.900 -0.203 0.000 0.965 88 Y CA -1.176 56.808 58.100 -0.194 0.000 1.078 88 Y CB 1.332 39.713 38.460 -0.131 0.000 1.193 88 Y HN 0.368 nan 8.280 nan 0.000 0.452 89 R N 2.424 122.723 120.500 -0.334 0.000 2.428 89 R HA 0.437 4.744 4.340 -0.055 0.000 0.294 89 R C -1.006 175.195 176.300 -0.166 0.000 1.000 89 R CA -1.191 54.713 56.100 -0.326 0.000 0.960 89 R CB 1.352 31.245 30.300 -0.678 0.000 1.076 89 R HN 0.550 nan 8.270 nan 0.000 0.475 90 L N 4.184 125.352 121.223 -0.091 0.000 2.361 90 L HA 0.136 4.443 4.340 -0.055 0.000 0.278 90 L C 0.475 177.236 176.870 -0.181 0.000 1.113 90 L CA 0.750 55.362 54.840 -0.380 0.000 0.849 90 L CB 0.496 42.178 42.059 -0.628 0.000 1.155 90 L HN 0.812 nan 8.230 nan 0.000 0.452 91 I N 2.805 123.337 120.570 -0.063 0.000 3.883 91 I HA 0.201 4.338 4.170 -0.055 0.000 0.305 91 I C -0.353 175.830 176.117 0.109 0.000 1.247 91 I CA 0.071 61.439 61.300 0.113 0.000 1.350 91 I CB 0.255 38.374 38.000 0.198 0.000 1.194 91 I HN 0.909 nan 8.210 nan 0.000 0.441 92 Q N 0.585 120.411 119.800 0.043 0.000 2.721 92 Q HA 0.362 4.669 4.340 -0.055 0.000 0.282 92 Q C -1.362 174.716 176.000 0.130 0.000 0.932 92 Q CA -0.813 55.060 55.803 0.118 0.000 0.816 92 Q CB 1.225 29.982 28.738 0.032 0.000 1.506 92 Q HN 0.141 nan 8.270 nan 0.000 0.399 93 F N -0.670 119.351 119.950 0.119 0.000 2.588 93 F HA 0.926 5.423 4.527 -0.050 0.000 0.310 93 F C -1.059 174.697 175.800 -0.073 0.000 1.082 93 F CA -0.561 57.409 58.000 -0.050 0.000 0.929 93 F CB 1.897 40.844 39.000 -0.087 0.000 1.254 93 F HN 0.894 nan 8.300 nan 0.000 0.455 94 H N -0.168 118.985 119.070 0.139 0.000 2.960 94 H HA 0.650 5.177 4.556 -0.048 0.000 0.323 94 H C -2.205 172.945 175.328 -0.296 0.000 1.326 94 H CA -1.056 54.915 56.048 -0.129 0.000 1.124 94 H CB 1.762 31.445 29.762 -0.132 0.000 1.853 94 H HN 0.634 nan 8.280 nan 0.000 0.536 95 F N -0.353 119.528 119.950 -0.115 0.000 2.618 95 F HA 0.505 4.995 4.527 -0.062 0.000 0.332 95 F C 0.132 175.934 175.800 0.003 0.000 1.061 95 F CA -0.678 57.358 58.000 0.059 0.000 0.974 95 F CB 1.713 40.864 39.000 0.251 0.000 1.310 95 F HN 0.421 nan 8.300 nan 0.000 0.491 96 H N 0.106 119.531 119.070 0.592 0.000 2.782 96 H HA 0.298 4.824 4.556 -0.049 0.000 0.347 96 H C -1.612 174.060 175.328 0.574 0.000 1.038 96 H CA -0.888 55.385 56.048 0.376 0.000 1.255 96 H CB 1.883 31.814 29.762 0.281 0.000 1.623 96 H HN 0.808 nan 8.280 nan 0.000 0.525 97 W N 2.099 123.670 121.300 0.451 0.000 3.062 97 W HA 0.717 5.333 4.660 -0.073 0.000 0.336 97 W C -0.659 176.108 176.519 0.415 0.000 1.224 97 W CA -1.336 56.239 57.345 0.383 0.000 1.159 97 W CB 0.576 30.273 29.460 0.394 0.000 1.454 97 W HN 0.648 nan 8.180 nan 0.000 0.569 98 G N -0.177 108.920 108.800 0.496 0.000 2.653 98 G HA2 0.414 4.341 3.960 -0.055 0.000 0.309 98 G HA3 0.414 4.341 3.960 -0.055 0.000 0.309 98 G C 0.265 175.414 174.900 0.415 0.000 1.280 98 G CA -0.424 44.936 45.100 0.433 0.000 1.032 98 G HN 0.909 nan 8.290 nan 0.000 0.504 99 S N -1.499 114.401 115.700 0.334 0.000 2.528 99 S HA 0.286 4.723 4.470 -0.055 0.000 0.219 99 S C 0.644 175.361 174.600 0.195 0.000 0.985 99 S CA 0.079 58.434 58.200 0.259 0.000 0.914 99 S CB -0.307 63.023 63.200 0.217 0.000 0.776 99 S HN 0.308 nan 8.310 nan 0.000 0.526 100 L N 0.488 121.819 121.223 0.179 0.000 2.376 100 L HA 0.489 4.796 4.340 -0.055 0.000 0.258 100 L C -0.104 176.824 176.870 0.096 0.000 1.013 100 L CA -0.921 53.988 54.840 0.116 0.000 0.822 100 L CB 1.559 43.673 42.059 0.092 0.000 1.388 100 L HN -0.190 nan 8.230 nan 0.000 0.413 101 D N 1.112 121.549 120.400 0.061 0.000 2.264 101 D HA -0.079 4.528 4.640 -0.055 0.000 0.208 101 D C 1.747 178.056 176.300 0.016 0.000 0.966 101 D CA 1.267 55.294 54.000 0.045 0.000 0.864 101 D CB 0.088 40.904 40.800 0.027 0.000 0.933 101 D HN 0.811 nan 8.370 nan 0.000 0.499 102 G N -0.075 108.725 108.800 -0.001 0.000 2.848 102 G HA2 -0.031 3.896 3.960 -0.055 0.000 0.208 102 G HA3 -0.031 3.896 3.960 -0.055 0.000 0.208 102 G C 0.450 175.294 174.900 -0.094 0.000 1.152 102 G CA 0.123 45.196 45.100 -0.046 0.000 0.789 102 G HN 0.387 nan 8.290 nan 0.000 0.531 103 Q N -3.853 115.893 119.800 -0.090 0.000 2.630 103 Q HA 0.600 4.907 4.340 -0.055 0.000 0.295 103 Q C 0.111 175.958 176.000 -0.256 0.000 0.944 103 Q CA -0.548 55.100 55.803 -0.259 0.000 0.766 103 Q CB 1.350 29.929 28.738 -0.266 0.000 1.471 103 Q HN 0.388 nan 8.270 nan 0.000 0.416 104 G N 0.494 108.891 108.800 -0.671 0.000 3.345 104 G HA2 -0.178 3.749 3.960 -0.055 0.000 0.199 104 G HA3 -0.178 3.749 3.960 -0.055 0.000 0.199 104 G C 0.134 174.896 174.900 -0.231 0.000 1.057 104 G CA 0.039 44.899 45.100 -0.400 0.000 0.865 104 G HN 1.203 nan 8.290 nan 0.000 0.449 105 S N 0.608 116.253 115.700 -0.093 0.000 2.584 105 S HA 0.518 4.955 4.470 -0.055 0.000 0.270 105 S C 0.909 175.562 174.600 0.088 0.000 1.346 105 S CA 0.839 59.145 58.200 0.176 0.000 1.018 105 S CB 1.812 65.249 63.200 0.394 0.000 0.899 105 S HN 0.412 nan 8.310 nan 0.000 0.542 106 E N 0.768 121.103 120.200 0.225 0.000 2.079 106 E HA 0.040 4.357 4.350 -0.055 0.000 0.191 106 E C -0.027 176.582 176.600 0.015 0.000 0.961 106 E CA 0.516 56.993 56.400 0.128 0.000 0.823 106 E CB -0.144 29.576 29.700 0.032 0.000 0.789 106 E HN 0.781 nan 8.360 nan 0.000 0.459 107 H N 0.470 119.677 119.070 0.229 0.000 2.547 107 H HA 0.191 4.714 4.556 -0.056 0.000 0.362 107 H C 0.035 175.525 175.328 0.270 0.000 1.181 107 H CA 0.351 56.534 56.048 0.226 0.000 1.376 107 H CB 1.103 31.040 29.762 0.292 0.000 1.488 107 H HN -0.005 nan 8.280 nan 0.000 0.583 108 T N -1.295 113.379 114.554 0.199 0.000 2.906 108 T HA 0.575 4.892 4.350 -0.055 0.000 0.295 108 T C -1.011 173.651 174.700 -0.063 0.000 1.061 108 T CA -1.011 61.090 62.100 0.002 0.000 1.000 108 T CB 1.101 69.925 68.868 -0.073 0.000 1.103 108 T HN 0.274 nan 8.240 nan 0.000 0.486 109 V N 2.698 122.514 119.914 -0.163 0.000 2.350 109 V HA 0.368 4.455 4.120 -0.055 0.000 0.285 109 V C -0.248 175.747 176.094 -0.165 0.000 1.014 109 V CA -0.531 61.658 62.300 -0.185 0.000 0.831 109 V CB 0.595 32.352 31.823 -0.110 0.000 1.000 109 V HN 1.128 nan 8.190 nan 0.000 0.433 110 D N 4.452 124.756 120.400 -0.160 0.000 2.772 110 D HA -0.177 4.430 4.640 -0.055 0.000 0.233 110 D C 1.011 177.252 176.300 -0.098 0.000 1.143 110 D CA 1.025 54.962 54.000 -0.106 0.000 0.700 110 D CB -0.438 40.319 40.800 -0.071 0.000 1.076 110 D HN 0.873 nan 8.370 nan 0.000 0.430 111 K N -2.765 117.567 120.400 -0.113 0.000 3.553 111 K HA -0.251 4.036 4.320 -0.055 0.000 0.303 111 K C 0.525 177.036 176.600 -0.149 0.000 1.327 111 K CA 1.216 57.438 56.287 -0.109 0.000 0.983 111 K CB -1.407 31.046 32.500 -0.079 0.000 1.275 111 K HN 0.554 nan 8.250 nan 0.000 0.453 112 K N 2.360 122.639 120.400 -0.202 0.000 2.276 112 K HA 0.189 4.476 4.320 -0.055 0.000 0.283 112 K C -0.497 175.869 176.600 -0.389 0.000 1.044 112 K CA -0.127 55.977 56.287 -0.306 0.000 0.944 112 K CB 0.633 32.901 32.500 -0.387 0.000 1.012 112 K HN -0.032 nan 8.250 nan 0.000 0.472 113 K N 3.397 123.574 120.400 -0.372 0.000 2.185 113 K HA 0.214 4.501 4.320 -0.055 0.000 0.269 113 K C -1.005 175.365 176.600 -0.384 0.000 0.987 113 K CA -0.670 55.423 56.287 -0.324 0.000 0.865 113 K CB 1.000 33.331 32.500 -0.281 0.000 1.090 113 K HN 0.392 nan 8.250 nan 0.000 0.450 114 Y N -0.032 120.172 120.300 -0.159 0.000 2.458 114 Y HA 0.206 4.722 4.550 -0.056 0.000 0.322 114 Y C 1.406 177.298 175.900 -0.013 0.000 1.259 114 Y CA -0.224 57.834 58.100 -0.070 0.000 1.302 114 Y CB 1.138 39.592 38.460 -0.010 0.000 1.314 114 Y HN 0.743 nan 8.280 nan 0.000 0.509 115 A N 0.859 123.814 122.820 0.225 0.000 2.067 115 A HA 0.349 4.636 4.320 -0.055 0.000 0.219 115 A C 0.750 178.480 177.584 0.244 0.000 1.158 115 A CA 1.643 53.779 52.037 0.165 0.000 0.661 115 A CB -0.566 18.512 19.000 0.130 0.000 0.801 115 A HN 0.790 nan 8.150 nan 0.000 0.452 116 A N -1.817 121.197 122.820 0.323 0.000 2.540 116 A HA 0.640 4.927 4.320 -0.055 0.000 0.291 116 A C -1.073 176.779 177.584 0.448 0.000 1.083 116 A CA -0.212 52.082 52.037 0.428 0.000 0.650 116 A CB 0.580 19.884 19.000 0.507 0.000 1.292 116 A HN 0.213 nan 8.150 nan 0.000 0.435 117 E N 0.236 120.710 120.200 0.457 0.000 2.274 117 E HA 0.490 4.808 4.350 -0.055 0.000 0.269 117 E C -1.903 174.794 176.600 0.162 0.000 0.891 117 E CA -0.650 55.931 56.400 0.303 0.000 0.784 117 E CB 1.606 31.466 29.700 0.267 0.000 1.225 117 E HN 0.775 nan 8.360 nan 0.000 0.412 118 L N 4.615 125.873 121.223 0.058 0.000 2.326 118 L HA 0.400 4.707 4.340 -0.055 0.000 0.278 118 L C -1.378 175.428 176.870 -0.107 0.000 1.092 118 L CA 0.031 54.728 54.840 -0.239 0.000 0.810 118 L CB 0.869 42.737 42.059 -0.318 0.000 1.153 118 L HN 0.627 nan 8.230 nan 0.000 0.439 119 H N 5.370 124.278 119.070 -0.270 0.000 2.646 119 H HA 0.467 4.990 4.556 -0.056 0.000 0.328 119 H C -1.102 174.101 175.328 -0.209 0.000 0.998 119 H CA -0.841 55.101 56.048 -0.177 0.000 1.225 119 H CB 1.457 31.103 29.762 -0.194 0.000 1.457 119 H HN 0.490 nan 8.280 nan 0.000 0.505 120 L N 4.667 125.912 121.223 0.037 0.000 2.262 120 L HA 0.276 4.583 4.340 -0.055 0.000 0.288 120 L C -0.494 176.348 176.870 -0.047 0.000 1.035 120 L CA -0.679 54.163 54.840 0.003 0.000 0.820 120 L CB 1.231 43.328 42.059 0.063 0.000 1.204 120 L HN 0.362 nan 8.230 nan 0.000 0.424 121 V N 2.757 122.609 119.914 -0.104 0.000 2.407 121 V HA 0.389 4.476 4.120 -0.055 0.000 0.278 121 V C -0.474 175.540 176.094 -0.133 0.000 1.037 121 V CA -0.665 61.625 62.300 -0.017 0.000 0.900 121 V CB 0.869 32.770 31.823 0.129 0.000 0.983 121 V HN 0.630 nan 8.190 nan 0.000 0.459 122 H N 3.241 122.391 119.070 0.133 0.000 2.747 122 H HA 0.662 5.186 4.556 -0.052 0.000 0.371 122 H C -0.747 174.809 175.328 0.381 0.000 1.161 122 H CA -0.756 55.393 56.048 0.168 0.000 1.167 122 H CB 1.556 31.370 29.762 0.086 0.000 1.732 122 H HN 0.778 nan 8.280 nan 0.000 0.544 123 W N 0.742 122.282 121.300 0.400 0.000 2.689 123 W HA 0.428 5.055 4.660 -0.056 0.000 0.340 123 W C -0.582 175.947 176.519 0.017 0.000 1.060 123 W CA -0.931 56.588 57.345 0.291 0.000 1.218 123 W CB 0.888 30.526 29.460 0.296 0.000 1.410 123 W HN 0.451 nan 8.180 nan 0.000 0.528 124 N N 3.088 121.750 118.700 -0.064 0.000 2.427 124 N HA -0.015 4.692 4.740 -0.055 0.000 0.269 124 N C 0.681 176.114 175.510 -0.129 0.000 1.235 124 N CA 0.575 53.226 53.050 -0.664 0.000 0.934 124 N CB 0.792 38.988 38.487 -0.485 0.000 1.121 124 N HN 0.532 nan 8.380 nan 0.000 0.480 128 Y N 1.821 122.167 120.300 0.077 0.000 2.493 128 Y HA 0.356 4.873 4.550 -0.055 0.000 0.275 128 Y C 1.776 177.719 175.900 0.071 0.000 1.183 128 Y CA 0.435 58.571 58.100 0.060 0.000 1.258 128 Y CB 0.912 39.391 38.460 0.031 0.000 1.108 128 Y HN 0.452 nan 8.280 nan 0.000 0.521 129 G N 0.867 109.821 108.800 0.257 0.000 2.855 129 G HA2 -0.392 3.535 3.960 -0.055 0.000 0.231 129 G HA3 -0.392 3.535 3.960 -0.055 0.000 0.231 129 G C 0.035 174.972 174.900 0.061 0.000 1.242 129 G CA 1.079 46.294 45.100 0.191 0.000 0.789 129 G HN 0.533 nan 8.290 nan 0.000 0.517 130 D N -2.445 117.814 120.400 -0.236 0.000 2.639 130 D HA 0.538 5.145 4.640 -0.055 0.000 0.271 130 D C 0.511 176.257 176.300 -0.922 0.000 1.254 130 D CA -0.242 53.287 54.000 -0.785 0.000 0.810 130 D CB -0.124 40.462 40.800 -0.356 0.000 1.351 130 D HN 0.245 nan 8.370 nan 0.000 0.427 131 F N 1.023 120.178 119.950 -1.325 0.000 2.126 131 F HA 0.071 4.566 4.527 -0.053 0.000 0.299 131 F C 2.157 177.727 175.800 -0.384 0.000 1.096 131 F CA 2.470 59.948 58.000 -0.869 0.000 1.255 131 F CB -0.461 38.138 39.000 -0.668 0.000 0.997 131 F HN 0.539 nan 8.300 nan 0.000 0.479 132 G N 0.187 108.823 108.800 -0.274 0.000 2.422 132 G HA2 -0.228 3.699 3.960 -0.055 0.000 0.218 132 G HA3 -0.228 3.699 3.960 -0.055 0.000 0.218 132 G C 1.734 176.470 174.900 -0.273 0.000 1.146 132 G CA 0.744 45.702 45.100 -0.237 0.000 0.769 132 G HN 0.222 nan 8.290 nan 0.000 0.547 133 K N 0.667 120.917 120.400 -0.249 0.000 2.211 133 K HA 0.257 4.544 4.320 -0.055 0.000 0.201 133 K C 2.799 179.210 176.600 -0.314 0.000 1.052 133 K CA 0.866 57.025 56.287 -0.214 0.000 0.973 133 K CB -0.501 31.934 32.500 -0.108 0.000 0.766 133 K HN 0.239 nan 8.250 nan 0.000 0.466 134 A N 1.800 124.439 122.820 -0.302 0.000 1.933 134 A HA -0.122 4.165 4.320 -0.055 0.000 0.218 134 A C 2.215 179.579 177.584 -0.367 0.000 1.175 134 A CA 1.827 53.693 52.037 -0.285 0.000 0.628 134 A CB -0.817 18.198 19.000 0.024 0.000 0.814 134 A HN 0.148 nan 8.150 nan 0.000 0.444 135 V N -2.698 116.930 119.914 -0.477 0.000 3.383 135 V HA -0.096 3.991 4.120 -0.055 0.000 0.272 135 V C 1.238 177.161 176.094 -0.285 0.000 1.181 135 V CA 1.616 63.668 62.300 -0.414 0.000 1.171 135 V CB -0.793 30.703 31.823 -0.546 0.000 0.800 135 V HN 0.583 nan 8.190 nan 0.000 0.515 136 Q N 0.124 119.744 119.800 -0.300 0.000 2.220 136 Q HA 0.301 4.608 4.340 -0.055 0.000 0.205 136 Q C -0.201 175.645 176.000 -0.255 0.000 0.865 136 Q CA 0.089 55.751 55.803 -0.235 0.000 0.960 136 Q CB 0.645 29.256 28.738 -0.211 0.000 1.097 136 Q HN 0.684 nan 8.270 nan 0.000 0.493 137 Q N 0.625 120.235 119.800 -0.317 0.000 2.377 137 Q HA 0.264 4.571 4.340 -0.055 0.000 0.271 137 Q C -1.887 174.030 176.000 -0.138 0.000 1.077 137 Q CA -2.071 53.550 55.803 -0.303 0.000 0.820 137 Q CB 1.722 30.058 28.738 -0.670 0.000 1.347 137 Q HN -0.115 nan 8.270 nan 0.000 0.444 138 P HA -0.151 nan 4.420 nan 0.000 0.221 138 P C 0.160 177.480 177.300 0.033 0.000 1.145 138 P CA 1.431 64.529 63.100 -0.003 0.000 0.795 138 P CB 0.409 32.120 31.700 0.018 0.000 0.775 139 D N -1.671 118.776 120.400 0.078 0.000 2.720 139 D HA 0.131 4.738 4.640 -0.055 0.000 0.285 139 D C 1.468 177.936 176.300 0.280 0.000 1.359 139 D CA -0.452 53.651 54.000 0.172 0.000 0.818 139 D CB -0.842 40.079 40.800 0.202 0.000 1.108 139 D HN 0.005 nan 8.370 nan 0.000 0.474 140 G N 0.266 109.151 108.800 0.142 0.000 2.464 140 G HA2 0.151 4.078 3.960 -0.055 0.000 0.217 140 G HA3 0.151 4.078 3.960 -0.055 0.000 0.217 140 G C 0.671 175.738 174.900 0.279 0.000 1.138 140 G CA 0.298 45.492 45.100 0.157 0.000 0.793 140 G HN 0.282 nan 8.290 nan 0.000 0.539 141 L N -0.299 121.065 121.223 0.236 0.000 2.354 141 L HA 0.741 5.048 4.340 -0.055 0.000 0.264 141 L C -0.734 176.198 176.870 0.103 0.000 1.008 141 L CA -1.158 53.842 54.840 0.266 0.000 0.819 141 L CB 2.476 44.601 42.059 0.110 0.000 1.339 141 L HN -0.001 nan 8.230 nan 0.000 0.420 142 A N 2.048 124.882 122.820 0.023 0.000 2.375 142 A HA 0.691 4.978 4.320 -0.055 0.000 0.291 142 A C -0.992 176.461 177.584 -0.219 0.000 1.160 142 A CA -0.413 51.423 52.037 -0.335 0.000 0.747 142 A CB 1.249 19.774 19.000 -0.791 0.000 1.170 142 A HN 0.332 nan 8.150 nan 0.000 0.458 143 V N 3.190 122.821 119.914 -0.470 0.000 2.394 143 V HA 0.375 4.462 4.120 -0.055 0.000 0.282 143 V C -0.335 175.583 176.094 -0.293 0.000 1.031 143 V CA -0.550 61.477 62.300 -0.456 0.000 0.881 143 V CB 1.370 32.543 31.823 -1.084 0.000 0.982 143 V HN 0.777 nan 8.190 nan 0.000 0.451 144 L N 5.048 126.241 121.223 -0.051 0.000 2.255 144 L HA 0.743 5.050 4.340 -0.055 0.000 0.289 144 L C 0.613 177.534 176.870 0.085 0.000 1.046 144 L CA 0.379 55.219 54.840 -0.001 0.000 0.816 144 L CB 0.757 42.851 42.059 0.057 0.000 1.197 144 L HN 0.729 nan 8.230 nan 0.000 0.427 145 G N 6.463 115.337 108.800 0.124 0.000 2.335 145 G HA2 0.611 4.538 3.960 -0.055 0.000 0.316 145 G HA3 0.611 4.538 3.960 -0.055 0.000 0.316 145 G C -0.817 174.024 174.900 -0.098 0.000 1.129 145 G CA -0.393 44.797 45.100 0.150 0.000 0.899 145 G HN 0.568 nan 8.290 nan 0.000 0.448 146 I N 1.943 122.444 120.570 -0.113 0.000 2.466 146 I HA 0.332 4.469 4.170 -0.055 0.000 0.289 146 I C -0.707 175.317 176.117 -0.156 0.000 1.026 146 I CA -0.687 60.520 61.300 -0.154 0.000 1.078 146 I CB 1.928 39.901 38.000 -0.044 0.000 1.249 146 I HN 0.251 nan 8.210 nan 0.000 0.429 147 F N 5.952 125.880 119.950 -0.035 0.000 2.382 147 F HA 0.438 4.931 4.527 -0.056 0.000 0.331 147 F C -0.049 175.676 175.800 -0.125 0.000 1.121 147 F CA -0.391 57.511 58.000 -0.164 0.000 1.183 147 F CB 0.630 39.212 39.000 -0.698 0.000 1.207 147 F HN 0.155 nan 8.300 nan 0.000 0.555 148 L N 2.559 123.903 121.223 0.202 0.000 2.362 148 L HA 0.472 4.779 4.340 -0.055 0.000 0.275 148 L C -0.556 176.431 176.870 0.195 0.000 0.998 148 L CA -0.702 54.242 54.840 0.173 0.000 0.820 148 L CB 1.969 44.159 42.059 0.220 0.000 1.270 148 L HN 0.613 nan 8.230 nan 0.000 0.415 149 K N 1.813 122.309 120.400 0.160 0.000 2.318 149 K HA 0.809 5.096 4.320 -0.055 0.000 0.249 149 K C -1.216 175.444 176.600 0.100 0.000 0.942 149 K CA -0.912 55.495 56.287 0.200 0.000 0.808 149 K CB 2.049 34.702 32.500 0.254 0.000 1.189 149 K HN 0.168 nan 8.250 nan 0.000 0.428 150 V N 2.076 122.034 119.914 0.072 0.000 2.555 150 V HA 0.482 4.569 4.120 -0.055 0.000 0.286 150 V C 0.687 176.795 176.094 0.024 0.000 1.044 150 V CA 0.915 63.230 62.300 0.025 0.000 1.026 150 V CB 0.286 32.115 31.823 0.010 0.000 0.981 150 V HN 1.110 nan 8.190 nan 0.000 0.480 151 G N 3.581 112.387 108.800 0.009 0.000 2.667 151 G HA2 0.160 4.087 3.960 -0.055 0.000 0.081 151 G HA3 0.160 4.087 3.960 -0.055 0.000 0.081 151 G C -0.314 174.587 174.900 0.002 0.000 1.105 151 G CA -0.122 44.984 45.100 0.011 0.000 1.326 151 G HN 0.564 nan 8.290 nan 0.000 0.603 152 S N 1.030 116.735 115.700 0.008 0.000 2.576 152 S HA 0.592 5.029 4.470 -0.055 0.000 0.276 152 S C 0.694 175.295 174.600 0.001 0.000 1.339 152 S CA 0.237 58.440 58.200 0.005 0.000 1.039 152 S CB 1.263 64.469 63.200 0.010 0.000 0.902 152 S HN 1.265 nan 8.310 nan 0.000 0.516 153 A N 2.185 125.004 122.820 -0.003 0.000 2.445 153 A HA 0.362 4.649 4.320 -0.055 0.000 0.242 153 A C 0.242 177.834 177.584 0.013 0.000 1.075 153 A CA -0.152 51.881 52.037 -0.006 0.000 0.777 153 A CB 0.028 19.024 19.000 -0.007 0.000 1.013 153 A HN 0.582 nan 8.150 nan 0.000 0.493 154 K N 2.958 123.371 120.400 0.022 0.000 2.266 154 K HA 0.429 4.716 4.320 -0.055 0.000 0.274 154 K C -2.220 174.420 176.600 0.067 0.000 1.090 154 K CA -2.216 54.101 56.287 0.050 0.000 0.925 154 K CB 0.938 33.482 32.500 0.073 0.000 1.225 154 K HN 0.302 nan 8.250 nan 0.000 0.458 155 P HA -0.164 nan 4.420 nan 0.000 0.215 155 P C 0.903 178.267 177.300 0.108 0.000 1.163 155 P CA 1.404 64.544 63.100 0.068 0.000 0.894 155 P CB 0.201 31.930 31.700 0.049 0.000 0.791 156 G N -0.974 107.898 108.800 0.119 0.000 2.586 156 G HA2 -0.188 3.739 3.960 -0.055 0.000 0.215 156 G HA3 -0.188 3.739 3.960 -0.055 0.000 0.215 156 G C 1.281 176.382 174.900 0.334 0.000 1.128 156 G CA 0.243 45.447 45.100 0.173 0.000 0.774 156 G HN 0.252 nan 8.290 nan 0.000 0.543 157 L N -0.587 120.806 121.223 0.284 0.000 2.513 157 L HA 0.336 4.643 4.340 -0.055 0.000 0.222 157 L C 2.437 179.460 176.870 0.254 0.000 1.096 157 L CA 0.882 55.922 54.840 0.332 0.000 0.857 157 L CB 0.108 42.312 42.059 0.241 0.000 1.026 157 L HN 0.156 nan 8.230 nan 0.000 0.469 158 Q N 0.507 120.419 119.800 0.186 0.000 2.135 158 Q HA -0.285 4.022 4.340 -0.055 0.000 0.204 158 Q C 2.189 178.283 176.000 0.157 0.000 0.981 158 Q CA 2.022 57.901 55.803 0.128 0.000 0.856 158 Q CB -0.193 28.601 28.738 0.092 0.000 0.902 158 Q HN 0.489 nan 8.270 nan 0.000 0.425 159 K N -1.314 119.239 120.400 0.255 0.000 2.209 159 K HA -0.090 4.197 4.320 -0.055 0.000 0.204 159 K C 1.630 178.415 176.600 0.308 0.000 1.048 159 K CA 1.150 57.615 56.287 0.297 0.000 0.940 159 K CB 0.048 32.793 32.500 0.408 0.000 0.729 159 K HN 0.118 nan 8.250 nan 0.000 0.451 160 V N 0.223 120.273 119.914 0.226 0.000 2.346 160 V HA -0.180 3.907 4.120 -0.055 0.000 0.244 160 V C 2.140 178.143 176.094 -0.151 0.000 1.037 160 V CA 1.553 63.833 62.300 -0.033 0.000 1.029 160 V CB 0.128 31.957 31.823 0.011 0.000 0.663 160 V HN 0.403 nan 8.190 nan 0.000 0.454 161 V N -1.027 118.864 119.914 -0.038 0.000 2.626 161 V HA -0.190 3.897 4.120 -0.055 0.000 0.252 161 V C 1.936 177.971 176.094 -0.098 0.000 1.067 161 V CA 2.267 64.519 62.300 -0.080 0.000 1.081 161 V CB -0.782 31.027 31.823 -0.023 0.000 0.686 161 V HN 0.506 nan 8.190 nan 0.000 0.468 162 D N 1.110 121.486 120.400 -0.040 0.000 2.219 162 D HA -0.076 4.531 4.640 -0.055 0.000 0.205 162 D C 2.105 178.372 176.300 -0.055 0.000 0.970 162 D CA 1.899 55.883 54.000 -0.027 0.000 0.851 162 D CB 0.190 41.005 40.800 0.025 0.000 0.943 162 D HN 0.688 nan 8.370 nan 0.000 0.488 163 V N -1.739 118.116 119.914 -0.097 0.000 3.650 163 V HA 0.110 4.197 4.120 -0.055 0.000 0.271 163 V C 2.131 178.086 176.094 -0.232 0.000 1.281 163 V CA 0.167 62.388 62.300 -0.132 0.000 1.120 163 V CB -0.597 31.154 31.823 -0.121 0.000 0.856 163 V HN 0.028 nan 8.190 nan 0.000 0.443 164 L N 0.116 121.155 121.223 -0.307 0.000 2.189 164 L HA -0.150 4.157 4.340 -0.055 0.000 0.214 164 L C 2.456 179.186 176.870 -0.233 0.000 1.097 164 L CA 1.889 56.504 54.840 -0.375 0.000 0.764 164 L CB -0.797 41.002 42.059 -0.433 0.000 0.900 164 L HN 0.375 nan 8.230 nan 0.000 0.436 165 D N -0.192 120.112 120.400 -0.161 0.000 2.178 165 D HA -0.135 4.472 4.640 -0.055 0.000 0.201 165 D C 2.194 178.435 176.300 -0.098 0.000 0.980 165 D CA 1.771 55.706 54.000 -0.109 0.000 0.842 165 D CB 0.178 40.932 40.800 -0.077 0.000 0.948 165 D HN 0.401 nan 8.370 nan 0.000 0.472 166 S N 0.197 115.833 115.700 -0.107 0.000 2.593 166 S HA 0.004 4.441 4.470 -0.055 0.000 0.217 166 S C 1.445 175.988 174.600 -0.095 0.000 0.966 166 S CA -0.252 57.897 58.200 -0.086 0.000 0.914 166 S CB -0.373 62.785 63.200 -0.070 0.000 0.776 166 S HN 0.411 nan 8.310 nan 0.000 0.523 167 I N -2.530 117.964 120.570 -0.128 0.000 3.241 167 I HA 0.506 4.643 4.170 -0.055 0.000 0.333 167 I C 1.027 177.081 176.117 -0.105 0.000 1.534 167 I CA -0.795 60.436 61.300 -0.116 0.000 0.979 167 I CB 0.416 38.328 38.000 -0.146 0.000 1.497 167 I HN -0.045 nan 8.210 nan 0.000 0.530 168 K N 1.879 122.225 120.400 -0.091 0.000 2.044 168 K HA -0.105 4.182 4.320 -0.055 0.000 0.210 168 K C 1.017 177.588 176.600 -0.048 0.000 1.049 168 K CA 2.149 58.393 56.287 -0.073 0.000 0.927 168 K CB -0.053 32.413 32.500 -0.057 0.000 0.713 168 K HN 0.710 nan 8.250 nan 0.000 0.443 169 T N -1.410 113.120 114.554 -0.040 0.000 2.944 169 T HA 0.207 4.524 4.350 -0.055 0.000 0.284 169 T C -0.450 174.233 174.700 -0.028 0.000 1.010 169 T CA -1.076 61.009 62.100 -0.026 0.000 1.025 169 T CB 1.590 70.446 68.868 -0.020 0.000 1.079 169 T HN 0.163 nan 8.240 nan 0.000 0.516 170 K N 0.198 120.583 120.400 -0.024 0.000 2.472 170 K HA 0.335 4.622 4.320 -0.055 0.000 0.280 170 K C 1.328 177.904 176.600 -0.041 0.000 1.028 170 K CA 1.014 57.277 56.287 -0.039 0.000 1.045 170 K CB -0.628 31.839 32.500 -0.056 0.000 0.902 170 K HN 1.095 nan 8.250 nan 0.000 0.478 171 G N 3.151 111.926 108.800 -0.042 0.000 2.254 171 G HA2 -0.191 3.736 3.960 -0.055 0.000 0.225 171 G HA3 -0.191 3.736 3.960 -0.055 0.000 0.225 171 G C -0.332 174.548 174.900 -0.034 0.000 1.003 171 G CA -0.311 44.767 45.100 -0.037 0.000 0.622 171 G HN 0.550 nan 8.290 nan 0.000 0.507 172 K N 1.600 121.978 120.400 -0.037 0.000 2.295 172 K HA 0.588 4.875 4.320 -0.055 0.000 0.270 172 K C 0.495 177.066 176.600 -0.048 0.000 1.011 172 K CA 0.730 56.992 56.287 -0.042 0.000 0.953 172 K CB 1.377 33.848 32.500 -0.048 0.000 0.956 172 K HN 0.948 nan 8.250 nan 0.000 0.477 173 S N -0.601 115.070 115.700 -0.049 0.000 2.579 173 S HA 0.843 5.280 4.470 -0.055 0.000 0.272 173 S C -1.312 173.257 174.600 -0.052 0.000 1.141 173 S CA -0.969 57.198 58.200 -0.055 0.000 0.843 173 S CB 2.149 65.323 63.200 -0.044 0.000 1.122 173 S HN 0.632 nan 8.310 nan 0.000 0.468 174 A N 1.064 123.851 122.820 -0.056 0.000 2.515 174 A HA 0.706 4.993 4.320 -0.055 0.000 0.298 174 A C -1.286 176.304 177.584 0.011 0.000 1.059 174 A CA -0.839 51.180 52.037 -0.029 0.000 0.698 174 A CB 0.967 19.942 19.000 -0.042 0.000 1.289 174 A HN 0.815 nan 8.150 nan 0.000 0.404 175 D N 0.483 120.902 120.400 0.031 0.000 2.455 175 D HA 0.291 4.898 4.640 -0.055 0.000 0.241 175 D C -1.250 175.140 176.300 0.151 0.000 1.138 175 D CA 1.368 55.399 54.000 0.052 0.000 0.877 175 D CB 0.681 41.497 40.800 0.026 0.000 1.187 175 D HN 0.320 nan 8.370 nan 0.000 0.451 176 F N 1.929 121.827 119.950 -0.087 0.000 3.050 176 F HA 0.092 4.592 4.527 -0.044 0.000 0.382 176 F C -0.238 175.514 175.800 -0.080 0.000 1.246 176 F CA -0.617 57.328 58.000 -0.091 0.000 1.217 176 F CB 0.675 39.584 39.000 -0.152 0.000 1.795 176 F HN 0.100 nan 8.300 nan 0.000 0.622 177 T N -0.362 114.064 114.554 -0.214 0.000 2.943 177 T HA 0.415 4.732 4.350 -0.055 0.000 0.284 177 T C 0.195 174.758 174.700 -0.227 0.000 1.015 177 T CA -0.405 61.585 62.100 -0.183 0.000 1.042 177 T CB 1.362 70.175 68.868 -0.091 0.000 1.055 177 T HN 0.518 nan 8.240 nan 0.000 0.500 178 N N -0.759 117.863 118.700 -0.129 0.000 2.758 178 N HA -0.172 4.535 4.740 -0.055 0.000 0.248 178 N C -1.219 174.240 175.510 -0.085 0.000 1.076 178 N CA 0.439 53.438 53.050 -0.085 0.000 0.696 178 N CB -1.727 36.715 38.487 -0.076 0.000 0.979 178 N HN 0.645 nan 8.380 nan 0.000 0.550 179 F N 1.300 121.124 119.950 -0.210 0.000 2.420 179 F HA 0.390 4.889 4.527 -0.047 0.000 0.342 179 F C -0.007 175.863 175.800 0.117 0.000 1.113 179 F CA -1.276 56.657 58.000 -0.112 0.000 1.059 179 F CB 0.960 39.874 39.000 -0.142 0.000 1.128 179 F HN -0.017 nan 8.300 nan 0.000 0.475 180 D N 8.579 128.521 120.400 -0.763 0.000 2.443 180 D HA 0.251 4.858 4.640 -0.055 0.000 0.221 180 D C -1.729 174.228 176.300 -0.571 0.000 1.097 180 D CA -2.294 51.445 54.000 -0.435 0.000 0.865 180 D CB 1.694 42.339 40.800 -0.257 0.000 1.034 180 D HN 0.324 nan 8.370 nan 0.000 0.511 181 P HA -0.115 nan 4.420 nan 0.000 0.223 181 P C 1.089 178.441 177.300 0.086 0.000 1.144 181 P CA 0.444 63.596 63.100 0.087 0.000 0.783 181 P CB 0.431 32.158 31.700 0.046 0.000 0.771 182 R N -0.220 120.328 120.500 0.080 0.000 2.193 182 R HA -0.027 4.280 4.340 -0.055 0.000 0.229 182 R C 2.513 178.829 176.300 0.026 0.000 1.110 182 R CA 1.258 57.413 56.100 0.091 0.000 0.988 182 R CB -0.972 29.361 30.300 0.055 0.000 0.871 182 R HN 0.253 nan 8.270 nan 0.000 0.458 183 G N 0.380 109.165 108.800 -0.025 0.000 2.598 183 G HA2 -0.126 3.801 3.960 -0.055 0.000 0.215 183 G HA3 -0.126 3.801 3.960 -0.055 0.000 0.215 183 G C 1.226 176.169 174.900 0.070 0.000 1.131 183 G CA 0.188 45.292 45.100 0.006 0.000 0.785 183 G HN 0.181 nan 8.290 nan 0.000 0.539 184 L N -0.125 121.149 121.223 0.085 0.000 2.554 184 L HA 0.345 4.652 4.340 -0.055 0.000 0.225 184 L C 0.791 177.694 176.870 0.054 0.000 1.104 184 L CA -0.267 54.629 54.840 0.094 0.000 0.866 184 L CB -0.126 41.965 42.059 0.054 0.000 1.047 184 L HN 0.054 nan 8.230 nan 0.000 0.468 185 L N 1.841 123.088 121.223 0.040 0.000 2.439 185 L HA 0.217 4.524 4.340 -0.055 0.000 0.269 185 L C -1.756 175.119 176.870 0.008 0.000 1.179 185 L CA -1.615 53.234 54.840 0.016 0.000 0.828 185 L CB -0.076 41.983 42.059 -0.001 0.000 1.106 185 L HN -0.115 nan 8.230 nan 0.000 0.467 186 P HA 0.066 nan 4.420 nan 0.000 0.277 186 P C 0.134 177.421 177.300 -0.022 0.000 1.271 186 P CA -0.505 62.589 63.100 -0.009 0.000 0.795 186 P CB 0.981 32.672 31.700 -0.016 0.000 1.101 187 E N -0.048 120.137 120.200 -0.025 0.000 2.047 187 E HA -0.082 4.235 4.350 -0.055 0.000 0.191 187 E C 0.701 177.273 176.600 -0.046 0.000 0.987 187 E CA 0.716 57.097 56.400 -0.031 0.000 0.799 187 E CB -0.026 29.657 29.700 -0.028 0.000 0.752 187 E HN 0.383 nan 8.360 nan 0.000 0.449 188 S N -1.028 114.636 115.700 -0.061 0.000 2.687 188 S HA 0.354 4.791 4.470 -0.055 0.000 0.283 188 S C 0.290 174.844 174.600 -0.077 0.000 1.170 188 S CA -0.764 57.388 58.200 -0.080 0.000 1.008 188 S CB 1.094 64.222 63.200 -0.121 0.000 1.026 188 S HN 0.305 nan 8.310 nan 0.000 0.541 189 L N 1.906 123.091 121.223 -0.065 0.000 3.122 189 L HA 0.349 4.656 4.340 -0.055 0.000 0.274 189 L C -0.340 176.559 176.870 0.049 0.000 1.222 189 L CA -0.307 54.524 54.840 -0.015 0.000 1.028 189 L CB 0.235 42.291 42.059 -0.004 0.000 1.386 189 L HN 0.542 nan 8.230 nan 0.000 0.578 190 D N 1.352 121.682 120.400 -0.117 0.000 2.443 190 D HA 0.229 4.836 4.640 -0.055 0.000 0.239 190 D C -0.510 175.677 176.300 -0.188 0.000 1.136 190 D CA 0.808 54.663 54.000 -0.242 0.000 0.879 190 D CB 0.954 41.349 40.800 -0.676 0.000 1.195 190 D HN 0.110 nan 8.370 nan 0.000 0.443 191 Y N -1.705 118.538 120.300 -0.095 0.000 2.705 191 Y HA 0.611 5.128 4.550 -0.054 0.000 0.332 191 Y C -1.516 174.380 175.900 -0.006 0.000 1.221 191 Y CA -1.445 56.598 58.100 -0.096 0.000 1.059 191 Y CB 1.136 39.592 38.460 -0.007 0.000 1.298 191 Y HN 0.242 nan 8.280 nan 0.000 0.459 192 W N 0.569 122.151 121.300 0.470 0.000 2.689 192 W HA 0.646 5.273 4.660 -0.056 0.000 0.340 192 W C -0.840 175.951 176.519 0.452 0.000 1.060 192 W CA -0.762 56.789 57.345 0.345 0.000 1.218 192 W CB 2.335 31.965 29.460 0.284 0.000 1.410 192 W HN 0.714 nan 8.180 nan 0.000 0.528 193 T N 2.326 117.248 114.554 0.613 0.000 2.916 193 T HA 0.665 4.982 4.350 -0.055 0.000 0.305 193 T C -1.742 173.235 174.700 0.463 0.000 1.119 193 T CA -0.208 62.176 62.100 0.473 0.000 1.008 193 T CB 1.394 70.479 68.868 0.361 0.000 1.129 193 T HN 0.334 nan 8.240 nan 0.000 0.480 194 Y N 1.757 122.202 120.300 0.241 0.000 2.641 194 Y HA 0.752 5.269 4.550 -0.056 0.000 0.333 194 Y C -3.295 172.743 175.900 0.230 0.000 1.174 194 Y CA -2.455 55.763 58.100 0.197 0.000 1.057 194 Y CB 0.618 39.179 38.460 0.169 0.000 1.322 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.484 nan 4.420 nan 0.000 0.287 195 P C -0.473 176.880 177.300 0.089 0.000 1.281 195 P CA 0.442 63.564 63.100 0.036 0.000 0.781 195 P CB 1.865 33.628 31.700 0.105 0.000 0.903 196 G N 1.987 110.844 108.800 0.094 0.000 3.107 196 G HA2 0.674 4.601 3.960 -0.055 0.000 0.233 196 G HA3 0.674 4.601 3.960 -0.055 0.000 0.233 196 G C -0.855 174.209 174.900 0.273 0.000 1.168 196 G CA -0.391 44.886 45.100 0.295 0.000 0.801 196 G HN 0.632 nan 8.290 nan 0.000 0.605 197 S N -1.616 114.325 115.700 0.403 0.000 2.794 197 S HA 0.729 5.166 4.470 -0.055 0.000 0.299 197 S C -0.669 174.146 174.600 0.358 0.000 1.179 197 S CA -0.756 57.599 58.200 0.258 0.000 0.838 197 S CB 1.000 64.297 63.200 0.161 0.000 1.206 197 S HN 0.559 nan 8.310 nan 0.000 0.523 198 L N 1.315 122.647 121.223 0.182 0.000 2.452 198 L HA 0.331 4.638 4.340 -0.055 0.000 0.267 198 L C 1.668 178.663 176.870 0.208 0.000 1.188 198 L CA -0.050 54.907 54.840 0.196 0.000 0.821 198 L CB 0.856 42.950 42.059 0.059 0.000 1.102 198 L HN 1.086 nan 8.230 nan 0.000 0.470 199 T N -3.826 110.896 114.554 0.281 0.000 3.107 199 T HA 0.082 4.399 4.350 -0.055 0.000 0.249 199 T C 0.462 175.243 174.700 0.135 0.000 1.096 199 T CA 0.118 62.359 62.100 0.235 0.000 1.012 199 T CB -0.384 68.648 68.868 0.273 0.000 0.977 199 T HN 0.717 nan 8.240 nan 0.000 0.527 200 T N -1.097 113.394 114.554 -0.105 0.000 2.906 200 T HA 0.627 4.944 4.350 -0.055 0.000 0.295 200 T C -3.414 170.713 174.700 -0.955 0.000 1.061 200 T CA -2.422 59.296 62.100 -0.636 0.000 1.000 200 T CB 1.883 70.578 68.868 -0.288 0.000 1.103 200 T HN -0.246 nan 8.240 nan 0.000 0.486 201 P HA 0.109 nan 4.420 nan 0.000 0.266 201 P C -1.466 175.256 177.300 -0.964 0.000 1.193 201 P CA -1.016 61.026 63.100 -1.763 0.000 0.770 201 P CB 0.094 30.013 31.700 -2.969 0.000 0.836 202 P HA -0.042 nan 4.420 nan 0.000 0.236 202 P C 0.220 177.238 177.300 -0.471 0.000 1.172 202 P CA 0.541 63.260 63.100 -0.635 0.000 0.759 202 P CB -0.138 31.435 31.700 -0.211 0.000 0.843 203 L N -2.667 118.285 121.223 -0.452 0.000 3.737 203 L HA -0.200 4.107 4.340 -0.055 0.000 0.418 203 L C 0.430 177.240 176.870 -0.099 0.000 1.216 203 L CA 0.030 54.722 54.840 -0.245 0.000 0.915 203 L CB -2.246 39.665 42.059 -0.246 0.000 1.834 203 L HN 0.077 nan 8.230 nan 0.000 0.943 204 L N 0.703 121.870 121.223 -0.094 0.000 2.456 204 L HA 0.039 4.346 4.340 -0.055 0.000 0.272 204 L C 1.287 178.149 176.870 -0.014 0.000 1.189 204 L CA 0.252 55.059 54.840 -0.055 0.000 0.846 204 L CB 0.232 42.238 42.059 -0.088 0.000 1.111 204 L HN 0.195 nan 8.230 nan 0.000 0.475 205 E N 2.592 122.793 120.200 0.001 0.000 2.110 205 E HA 0.073 4.390 4.350 -0.055 0.000 0.300 205 E C 0.210 176.812 176.600 0.003 0.000 1.278 205 E CA -0.204 56.214 56.400 0.031 0.000 1.365 205 E CB 0.011 29.738 29.700 0.044 0.000 1.283 205 E HN 0.708 nan 8.360 nan 0.000 0.490 206 C N -1.468 117.819 119.300 -0.021 0.000 3.115 206 C HA 0.437 4.864 4.460 -0.055 0.000 0.277 206 C C 0.447 175.408 174.990 -0.048 0.000 1.460 206 C CA -0.660 58.330 59.018 -0.047 0.000 1.789 206 C CB -1.075 26.606 27.740 -0.100 0.000 2.674 206 C HN 0.137 nan 8.230 nan 0.000 0.582 207 V N 1.357 121.232 119.914 -0.065 0.000 2.628 207 V HA 0.518 4.605 4.120 -0.055 0.000 0.306 207 V C 0.022 175.980 176.094 -0.226 0.000 1.045 207 V CA 0.216 62.396 62.300 -0.199 0.000 0.905 207 V CB 1.936 33.509 31.823 -0.416 0.000 0.997 207 V HN 0.407 nan 8.190 nan 0.000 0.436 208 T N 3.945 118.328 114.554 -0.285 0.000 2.753 208 T HA 0.336 4.653 4.350 -0.055 0.000 0.297 208 T C -0.632 173.836 174.700 -0.387 0.000 0.981 208 T CA -0.064 61.889 62.100 -0.246 0.000 0.956 208 T CB 0.130 68.875 68.868 -0.205 0.000 0.936 208 T HN 0.547 nan 8.240 nan 0.000 0.463 209 W N 3.675 124.761 121.300 -0.357 0.000 2.272 209 W HA 0.568 5.193 4.660 -0.059 0.000 0.318 209 W C 0.074 176.477 176.519 -0.193 0.000 1.255 209 W CA -0.712 56.430 57.345 -0.338 0.000 1.200 209 W CB 0.573 29.687 29.460 -0.576 0.000 1.170 209 W HN 0.438 nan 8.180 nan 0.000 0.549 210 I N 4.593 125.218 120.570 0.092 0.000 2.493 210 I HA 0.179 4.316 4.170 -0.055 0.000 0.279 210 I C -0.891 175.303 176.117 0.128 0.000 1.045 210 I CA -0.836 60.481 61.300 0.028 0.000 1.106 210 I CB 0.833 38.683 38.000 -0.250 0.000 1.216 210 I HN -0.081 nan 8.210 nan 0.000 0.459 211 V N 6.769 126.840 119.914 0.262 0.000 2.370 211 V HA 0.376 4.463 4.120 -0.055 0.000 0.283 211 V C 0.358 176.614 176.094 0.270 0.000 1.023 211 V CA -0.615 61.806 62.300 0.202 0.000 0.857 211 V CB 1.639 33.589 31.823 0.212 0.000 0.985 211 V HN 0.484 nan 8.190 nan 0.000 0.443 212 L N 4.595 125.874 121.223 0.093 0.000 2.410 212 L HA 0.278 4.585 4.340 -0.055 0.000 0.273 212 L C 1.732 178.653 176.870 0.085 0.000 1.152 212 L CA -0.062 54.810 54.840 0.054 0.000 0.855 212 L CB 0.520 42.574 42.059 -0.008 0.000 1.129 212 L HN 0.730 nan 8.230 nan 0.000 0.463 213 K N 2.800 123.093 120.400 -0.177 0.000 2.057 213 K HA -0.114 4.173 4.320 -0.055 0.000 0.207 213 K C 0.646 177.238 176.600 -0.014 0.000 1.049 213 K CA 1.121 57.229 56.287 -0.298 0.000 0.931 213 K CB 0.230 32.184 32.500 -0.909 0.000 0.714 213 K HN 0.636 nan 8.250 nan 0.000 0.440 214 E N 2.567 122.721 120.200 -0.077 0.000 2.152 214 E HA 0.149 4.466 4.350 -0.055 0.000 0.285 214 E C -2.334 174.280 176.600 0.023 0.000 1.043 214 E CA -2.439 53.944 56.400 -0.028 0.000 0.839 214 E CB 1.029 30.684 29.700 -0.074 0.000 1.069 214 E HN 0.188 nan 8.360 nan 0.000 0.399 215 P HA 0.197 nan 4.420 nan 0.000 0.278 215 P C -0.252 177.061 177.300 0.021 0.000 1.266 215 P CA -0.358 62.744 63.100 0.003 0.000 0.807 215 P CB 0.969 32.574 31.700 -0.159 0.000 1.094 216 I N -2.917 117.676 120.570 0.039 0.000 2.707 216 I HA 0.578 4.715 4.170 -0.055 0.000 0.309 216 I C -0.136 176.017 176.117 0.061 0.000 1.001 216 I CA -0.869 60.461 61.300 0.051 0.000 1.129 216 I CB 1.823 39.864 38.000 0.068 0.000 1.308 216 I HN 0.071 nan 8.210 nan 0.000 0.466 217 S N 2.642 118.373 115.700 0.052 0.000 2.489 217 S HA 0.741 5.178 4.470 -0.055 0.000 0.291 217 S C -0.341 174.278 174.600 0.032 0.000 1.151 217 S CA -0.602 57.625 58.200 0.045 0.000 1.082 217 S CB 1.645 64.867 63.200 0.036 0.000 1.019 217 S HN 0.603 nan 8.310 nan 0.000 0.492 218 V N 1.087 121.006 119.914 0.009 0.000 3.040 218 V HA 0.882 4.969 4.120 -0.055 0.000 0.312 218 V C 0.011 176.075 176.094 -0.050 0.000 1.115 218 V CA -1.124 61.156 62.300 -0.033 0.000 0.998 218 V CB 1.527 33.293 31.823 -0.095 0.000 1.042 218 V HN 0.834 nan 8.190 nan 0.000 0.433 219 S N 0.580 116.238 115.700 -0.070 0.000 2.632 219 S HA 0.328 4.765 4.470 -0.055 0.000 0.271 219 S C 1.384 175.927 174.600 -0.095 0.000 1.260 219 S CA 0.380 58.542 58.200 -0.063 0.000 1.010 219 S CB 1.325 64.494 63.200 -0.051 0.000 0.965 219 S HN 1.542 nan 8.310 nan 0.000 0.534 220 S N 0.935 116.594 115.700 -0.069 0.000 2.383 220 S HA -0.163 4.274 4.470 -0.055 0.000 0.229 220 S C 1.459 176.000 174.600 -0.099 0.000 1.030 220 S CA 1.813 59.969 58.200 -0.074 0.000 1.002 220 S CB -0.847 62.327 63.200 -0.042 0.000 0.829 220 S HN 0.808 nan 8.310 nan 0.000 0.467 221 E N 1.143 121.291 120.200 -0.087 0.000 2.150 221 E HA -0.080 4.237 4.350 -0.055 0.000 0.193 221 E C 2.374 178.891 176.600 -0.139 0.000 0.985 221 E CA 1.152 57.498 56.400 -0.090 0.000 0.814 221 E CB -0.240 29.423 29.700 -0.062 0.000 0.752 221 E HN 0.656 nan 8.360 nan 0.000 0.466 222 Q N 0.055 119.749 119.800 -0.178 0.000 1.990 222 Q HA -0.088 4.220 4.340 -0.055 0.000 0.200 222 Q C 2.271 177.962 176.000 -0.515 0.000 0.980 222 Q CA 1.569 57.208 55.803 -0.272 0.000 0.832 222 Q CB -0.138 28.453 28.738 -0.245 0.000 0.897 222 Q HN 0.194 nan 8.270 nan 0.000 0.427 223 V N 1.753 121.330 119.914 -0.562 0.000 2.594 223 V HA -0.217 3.870 4.120 -0.055 0.000 0.253 223 V C 2.204 178.023 176.094 -0.458 0.000 1.069 223 V CA 0.978 62.818 62.300 -0.767 0.000 1.082 223 V CB -0.577 30.988 31.823 -0.431 0.000 0.680 223 V HN 0.406 nan 8.190 nan 0.000 0.469 224 L N 0.587 121.654 121.223 -0.259 0.000 2.083 224 L HA -0.161 4.146 4.340 -0.055 0.000 0.209 224 L C 2.340 179.143 176.870 -0.111 0.000 1.083 224 L CA 2.052 56.814 54.840 -0.130 0.000 0.752 224 L CB -0.791 41.214 42.059 -0.089 0.000 0.899 224 L HN 0.368 nan 8.230 nan 0.000 0.433 225 K N -1.433 118.882 120.400 -0.142 0.000 2.365 225 K HA -0.130 4.157 4.320 -0.055 0.000 0.199 225 K C 1.878 178.453 176.600 -0.041 0.000 1.045 225 K CA 0.605 56.842 56.287 -0.083 0.000 0.962 225 K CB -0.052 32.396 32.500 -0.086 0.000 0.759 225 K HN 0.151 nan 8.250 nan 0.000 0.469 226 F N 1.542 121.226 119.950 -0.444 0.000 2.186 226 F HA -0.054 4.448 4.527 -0.042 0.000 0.299 226 F C 1.943 177.502 175.800 -0.402 0.000 1.090 226 F CA 1.003 58.550 58.000 -0.755 0.000 1.307 226 F CB -0.395 37.726 39.000 -1.464 0.000 1.019 226 F HN -0.073 nan 8.300 nan 0.000 0.489 227 R N 0.107 120.624 120.500 0.028 0.000 2.280 227 R HA -0.055 4.252 4.340 -0.055 0.000 0.207 227 R C 1.556 177.931 176.300 0.125 0.000 1.043 227 R CA 0.558 56.789 56.100 0.218 0.000 1.006 227 R CB -0.210 30.200 30.300 0.183 0.000 0.885 227 R HN 0.238 nan 8.270 nan 0.000 0.467 228 K N 0.450 120.876 120.400 0.043 0.000 2.444 228 K HA 0.126 4.413 4.320 -0.055 0.000 0.193 228 K C 0.307 176.906 176.600 -0.001 0.000 1.024 228 K CA 0.089 56.385 56.287 0.014 0.000 1.077 228 K CB 0.259 32.749 32.500 -0.017 0.000 0.833 228 K HN 0.096 nan 8.250 nan 0.000 0.517 229 L N 1.169 122.401 121.223 0.014 0.000 2.466 229 L HA 0.086 4.393 4.340 -0.055 0.000 0.257 229 L C 0.082 176.928 176.870 -0.039 0.000 1.189 229 L CA -0.131 54.703 54.840 -0.009 0.000 0.813 229 L CB 0.494 42.582 42.059 0.048 0.000 1.118 229 L HN 0.138 nan 8.230 nan 0.000 0.471 230 N N -0.207 118.460 118.700 -0.054 0.000 2.319 230 N HA 0.276 4.983 4.740 -0.055 0.000 0.305 230 N C -0.112 175.369 175.510 -0.047 0.000 1.103 230 N CA -0.702 52.319 53.050 -0.049 0.000 0.815 230 N CB 1.741 40.229 38.487 0.003 0.000 1.288 230 N HN 0.365 nan 8.380 nan 0.000 0.493 231 F N 0.494 120.450 119.950 0.010 0.000 2.335 231 F HA -0.004 4.467 4.527 -0.093 0.000 0.296 231 F C 1.589 177.344 175.800 -0.075 0.000 1.091 231 F CA 0.222 58.197 58.000 -0.042 0.000 1.399 231 F CB -0.167 38.816 39.000 -0.028 0.000 1.067 231 F HN 0.498 nan 8.300 nan 0.000 0.520 232 N N 0.692 119.482 118.700 0.150 0.000 2.424 232 N HA 0.184 4.891 4.740 -0.055 0.000 0.257 232 N C 0.431 175.951 175.510 0.017 0.000 1.250 232 N CA 0.246 53.330 53.050 0.058 0.000 0.946 232 N CB 0.815 39.334 38.487 0.053 0.000 1.175 232 N HN 0.091 nan 8.380 nan 0.000 0.477 233 G N -0.669 108.129 108.800 -0.004 0.000 2.528 233 G HA2 0.053 3.980 3.960 -0.055 0.000 0.289 233 G HA3 0.053 3.980 3.960 -0.055 0.000 0.289 233 G C 0.538 175.433 174.900 -0.009 0.000 1.192 233 G CA -0.502 44.590 45.100 -0.015 0.000 0.921 233 G HN 0.823 nan 8.290 nan 0.000 0.512 234 E N -0.312 119.880 120.200 -0.013 0.000 2.339 234 E HA -0.136 4.181 4.350 -0.055 0.000 0.201 234 E C 2.001 178.597 176.600 -0.008 0.000 1.015 234 E CA 1.542 57.935 56.400 -0.011 0.000 0.841 234 E CB -0.261 29.430 29.700 -0.015 0.000 0.754 234 E HN 0.527 nan 8.360 nan 0.000 0.508 235 G N -0.005 108.791 108.800 -0.008 0.000 2.524 235 G HA2 -0.068 3.859 3.960 -0.055 0.000 0.210 235 G HA3 -0.068 3.859 3.960 -0.055 0.000 0.210 235 G C 0.246 175.145 174.900 -0.002 0.000 1.187 235 G CA -0.129 44.968 45.100 -0.006 0.000 0.825 235 G HN 0.206 nan 8.290 nan 0.000 0.558 236 E N 1.133 121.333 120.200 -0.001 0.000 2.468 236 E HA 0.232 4.549 4.350 -0.055 0.000 0.263 236 E C -2.204 174.404 176.600 0.012 0.000 1.192 236 E CA -0.625 55.777 56.400 0.004 0.000 1.016 236 E CB 0.038 29.741 29.700 0.005 0.000 0.980 236 E HN 0.153 nan 8.360 nan 0.000 0.467 237 P HA -0.001 nan 4.420 nan 0.000 0.271 237 P C -0.858 176.463 177.300 0.035 0.000 1.218 237 P CA -0.039 63.074 63.100 0.023 0.000 0.780 237 P CB 0.492 32.205 31.700 0.023 0.000 0.901 238 E N 1.955 122.176 120.200 0.036 0.000 2.417 238 E HA -0.058 4.259 4.350 -0.055 0.000 0.261 238 E C -0.389 176.254 176.600 0.071 0.000 1.000 238 E CA 0.264 56.692 56.400 0.046 0.000 0.919 238 E CB 0.190 29.911 29.700 0.036 0.000 0.955 238 E HN 0.328 nan 8.360 nan 0.000 0.455 239 E N 5.778 126.038 120.200 0.100 0.000 2.402 239 E HA 0.173 4.490 4.350 -0.055 0.000 0.244 239 E C -0.732 175.974 176.600 0.175 0.000 0.945 239 E CA -0.532 55.967 56.400 0.165 0.000 0.774 239 E CB 0.648 30.474 29.700 0.209 0.000 1.296 239 E HN 0.570 nan 8.360 nan 0.000 0.414 240 L N 3.793 125.089 121.223 0.121 0.000 2.525 240 L HA 0.057 4.364 4.340 -0.055 0.000 0.278 240 L C 0.835 177.644 176.870 -0.103 0.000 1.218 240 L CA 0.676 55.543 54.840 0.044 0.000 0.878 240 L CB 0.338 42.445 42.059 0.079 0.000 1.127 240 L HN 0.577 nan 8.230 nan 0.000 0.492 241 M N 6.048 125.433 119.600 -0.357 0.000 2.319 241 M HA 0.375 4.822 4.480 -0.055 0.000 0.343 241 M C -0.815 175.316 176.300 -0.281 0.000 1.364 241 M CA -0.376 54.337 55.300 -0.978 0.000 1.292 241 M CB 0.045 32.215 32.600 -0.716 0.000 1.432 241 M HN 0.456 nan 8.290 nan 0.000 0.448 242 V N 1.032 120.839 119.914 -0.178 0.000 3.147 242 V HA 0.544 4.631 4.120 -0.055 0.000 0.306 242 V C -0.392 175.731 176.094 0.049 0.000 1.209 242 V CA -0.927 61.386 62.300 0.022 0.000 1.023 242 V CB 1.954 33.910 31.823 0.222 0.000 1.059 242 V HN 0.778 nan 8.190 nan 0.000 0.435 243 D N 2.269 122.739 120.400 0.118 0.000 2.689 243 D HA -0.155 4.452 4.640 -0.055 0.000 0.237 243 D C 0.236 176.390 176.300 -0.244 0.000 1.148 243 D CA 1.350 55.472 54.000 0.204 0.000 0.656 243 D CB -0.740 40.170 40.800 0.182 0.000 1.050 243 D HN 1.065 nan 8.370 nan 0.000 0.426 244 N N 0.321 118.874 118.700 -0.245 0.000 2.802 244 N HA 0.049 4.756 4.740 -0.055 0.000 0.288 244 N C -0.020 175.341 175.510 -0.248 0.000 1.268 244 N CA -0.521 52.149 53.050 -0.633 0.000 1.035 244 N CB -0.381 37.787 38.487 -0.533 0.000 1.353 244 N HN 0.409 nan 8.380 nan 0.000 0.522 245 W N -0.631 120.701 121.300 0.054 0.000 2.781 245 W HA 0.568 5.195 4.660 -0.055 0.000 0.345 245 W C -0.361 176.303 176.519 0.242 0.000 1.085 245 W CA -1.093 56.373 57.345 0.202 0.000 1.198 245 W CB 0.721 30.268 29.460 0.145 0.000 1.423 245 W HN -0.149 nan 8.180 nan 0.000 0.532 246 R N 2.216 122.937 120.500 0.368 0.000 2.486 246 R HA 0.482 4.789 4.340 -0.055 0.000 0.286 246 R C -2.349 174.096 176.300 0.241 0.000 0.999 246 R CA -1.539 54.656 56.100 0.159 0.000 0.993 246 R CB 1.471 31.878 30.300 0.178 0.000 1.084 246 R HN 0.089 nan 8.270 nan 0.000 0.487 247 P HA 0.082 nan 4.420 nan 0.000 0.274 247 P C -1.131 176.206 177.300 0.060 0.000 1.237 247 P CA -0.194 63.009 63.100 0.173 0.000 0.793 247 P CB 0.863 32.602 31.700 0.066 0.000 0.977 248 A N 2.460 125.302 122.820 0.037 0.000 2.520 248 A HA 0.126 4.413 4.320 -0.055 0.000 0.235 248 A C 0.156 177.721 177.584 -0.032 0.000 1.065 248 A CA 0.360 52.376 52.037 -0.034 0.000 0.764 248 A CB -0.340 18.634 19.000 -0.043 0.000 1.002 248 A HN 0.427 nan 8.150 nan 0.000 0.502 249 Q N 0.620 120.393 119.800 -0.046 0.000 2.297 249 Q HA 0.484 4.791 4.340 -0.055 0.000 0.268 249 Q C -2.580 173.401 176.000 -0.032 0.000 1.045 249 Q CA -2.121 53.668 55.803 -0.024 0.000 0.861 249 Q CB 0.531 29.270 28.738 0.002 0.000 1.344 249 Q HN 0.474 nan 8.270 nan 0.000 0.452 250 P HA -0.038 nan 4.420 nan 0.000 0.265 250 P C 0.561 177.847 177.300 -0.023 0.000 1.193 250 P CA -0.120 62.966 63.100 -0.023 0.000 0.765 250 P CB 0.491 32.184 31.700 -0.012 0.000 0.823 251 L N 3.325 124.523 121.223 -0.042 0.000 2.201 251 L HA -0.107 4.200 4.340 -0.055 0.000 0.212 251 L C 1.018 177.885 176.870 -0.005 0.000 1.105 251 L CA 1.610 56.422 54.840 -0.047 0.000 0.775 251 L CB -0.718 41.295 42.059 -0.077 0.000 0.913 251 L HN 0.332 nan 8.230 nan 0.000 0.440 252 K N -0.723 119.676 120.400 -0.002 0.000 1.844 252 K HA -0.329 3.958 4.320 -0.055 0.000 0.160 252 K C 0.315 176.925 176.600 0.016 0.000 1.448 252 K CA 1.755 58.049 56.287 0.011 0.000 0.446 252 K CB -1.556 30.960 32.500 0.026 0.000 0.635 252 K HN 0.299 nan 8.250 nan 0.000 0.848 253 N N 2.328 121.045 118.700 0.028 0.000 3.301 253 N HA 0.193 4.900 4.740 -0.055 0.000 0.289 253 N C -0.854 174.685 175.510 0.047 0.000 1.343 253 N CA 0.030 53.098 53.050 0.031 0.000 1.136 253 N CB 0.328 38.832 38.487 0.029 0.000 1.402 253 N HN 0.167 nan 8.380 nan 0.000 0.516 254 R N 0.133 120.662 120.500 0.048 0.000 2.808 254 R HA 0.433 4.740 4.340 -0.055 0.000 0.272 254 R C -1.000 175.333 176.300 0.054 0.000 0.995 254 R CA -0.793 55.353 56.100 0.076 0.000 0.917 254 R CB 2.203 32.574 30.300 0.119 0.000 1.217 254 R HN 0.217 nan 8.270 nan 0.000 0.471 255 Q N 1.620 121.468 119.800 0.079 0.000 2.356 255 Q HA 0.460 4.767 4.340 -0.055 0.000 0.270 255 Q C -1.230 174.830 176.000 0.099 0.000 1.058 255 Q CA -0.653 55.186 55.803 0.061 0.000 0.802 255 Q CB 2.004 30.775 28.738 0.055 0.000 1.303 255 Q HN 0.516 nan 8.270 nan 0.000 0.444 256 I N 4.113 124.722 120.570 0.065 0.000 2.325 256 I HA 0.269 4.406 4.170 -0.055 0.000 0.291 256 I C -0.152 176.054 176.117 0.150 0.000 1.019 256 I CA -0.591 60.780 61.300 0.118 0.000 1.302 256 I CB 0.757 38.756 38.000 -0.001 0.000 1.401 256 I HN 0.294 nan 8.210 nan 0.000 0.485 257 K N 5.287 125.810 120.400 0.205 0.000 2.118 257 K HA 0.742 5.029 4.320 -0.055 0.000 0.267 257 K C -0.519 176.193 176.600 0.187 0.000 0.991 257 K CA -0.530 55.844 56.287 0.146 0.000 0.916 257 K CB 2.081 34.647 32.500 0.110 0.000 1.041 257 K HN 0.640 nan 8.250 nan 0.000 0.455 258 A N 0.696 123.533 122.820 0.028 0.000 2.350 258 A HA 0.363 4.650 4.320 -0.055 0.000 0.324 258 A C 0.581 177.981 177.584 -0.308 0.000 1.118 258 A CA -0.557 51.366 52.037 -0.190 0.000 0.783 258 A CB 0.899 19.639 19.000 -0.433 0.000 1.236 258 A HN 0.692 nan 8.150 nan 0.000 0.457 259 S N 0.517 115.944 115.700 -0.454 0.000 2.605 259 S HA 0.428 4.865 4.470 -0.055 0.000 0.217 259 S C 0.059 174.694 174.600 0.060 0.000 0.958 259 S CA 0.071 58.049 58.200 -0.370 0.000 0.919 259 S CB -0.883 61.750 63.200 -0.945 0.000 0.780 259 S HN 1.199 nan 8.310 nan 0.000 0.507 260 F N 0.139 120.091 119.950 0.003 0.000 2.692 260 F HA 0.897 5.391 4.527 -0.055 0.000 0.320 260 F C -0.835 174.903 175.800 -0.103 0.000 1.123 260 F CA -1.405 56.582 58.000 -0.022 0.000 0.961 260 F CB 1.050 39.942 39.000 -0.180 0.000 1.383 260 F HN 0.088 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.256 120.400 -0.240 0.000 2.780 261 K HA 0.000 4.287 4.320 -0.055 0.000 0.191 261 K CA 0.000 56.057 56.287 -0.382 0.000 0.838 261 K CB 0.000 31.992 32.500 -0.846 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543