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 1rif_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIKVHFHDF SHVRIDCEES TFHELRDFFS FEADGYRFNP RFRYGNWDGR DATA SEQUENCE IRLLDYNRLL PFGLVGQIKK FCDNFGYKAW IDPQINEKEE LSRKDFDEWL DATA SEQUENCE SKLEIYSGNK RIEPHWYQKD AVFEGLVNRR RILNLPTSAG RSLIQALLAR DATA SEQUENCE YYLENYEGKI LIIVPTTALT TQMADDFVDY RLFSHAMIKK IGGGASKDDK DATA SEQUENCE YKNDAPVVVG TWQTVVKQPK EWFSQFGMMM NDECHLATGK SISSIISGLN DATA SEQUENCE NCMFKFGLSG SLRDGKANIM QYVGMFGEIF KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 D N 0.946 121.376 120.400 0.049 0.000 2.202 2 D HA 0.442 5.082 4.640 -0.001 0.000 0.214 2 D C 0.349 176.614 176.300 -0.057 0.000 0.967 2 D CA 1.302 55.303 54.000 0.000 0.000 0.871 2 D CB 0.994 41.830 40.800 0.061 0.000 1.020 2 D HN 0.318 nan 8.370 nan 0.000 0.474 3 I N 0.713 121.283 120.570 0.002 0.000 2.499 3 I HA 0.248 4.418 4.170 -0.001 0.000 0.288 3 I C -0.532 175.630 176.117 0.075 0.000 1.048 3 I CA -0.565 60.736 61.300 0.002 0.000 1.062 3 I CB 2.492 40.485 38.000 -0.011 0.000 1.238 3 I HN -0.415 nan 8.210 nan 0.000 0.426 4 K N 5.496 125.948 120.400 0.087 0.000 2.450 4 K HA 0.573 4.892 4.320 -0.001 0.000 0.257 4 K C -1.247 175.347 176.600 -0.010 0.000 0.953 4 K CA -0.642 55.732 56.287 0.146 0.000 0.844 4 K CB 2.653 35.281 32.500 0.214 0.000 1.103 4 K HN 0.274 nan 8.250 nan 0.000 0.429 5 V N 4.280 124.101 119.914 -0.155 0.000 2.333 5 V HA 0.208 4.327 4.120 -0.001 0.000 0.274 5 V C -0.494 175.395 176.094 -0.341 0.000 1.028 5 V CA -0.822 61.349 62.300 -0.215 0.000 0.851 5 V CB 0.435 32.118 31.823 -0.233 0.000 1.000 5 V HN 0.691 nan 8.190 nan 0.000 0.456 6 H N 3.361 122.433 119.070 0.003 0.000 2.502 6 H HA 0.474 5.030 4.556 -0.001 0.000 0.338 6 H C -0.366 174.972 175.328 0.018 0.000 1.155 6 H CA -0.565 55.527 56.048 0.074 0.000 1.237 6 H CB 1.155 31.009 29.762 0.154 0.000 1.534 6 H HN 0.590 nan 8.280 nan 0.000 0.523 7 F N 1.813 121.793 119.950 0.051 0.000 2.506 7 F HA 0.174 4.700 4.527 -0.001 0.000 0.351 7 F C 0.064 175.905 175.800 0.068 0.000 1.136 7 F CA 0.315 58.296 58.000 -0.033 0.000 1.298 7 F CB 0.321 39.288 39.000 -0.054 0.000 1.145 7 F HN 0.656 nan 8.300 nan 0.000 0.593 8 H N 4.593 123.292 119.070 -0.620 0.000 2.941 8 H HA 0.230 4.785 4.556 -0.001 0.000 0.291 8 H C -0.904 174.115 175.328 -0.515 0.000 1.361 8 H CA -0.313 55.540 56.048 -0.326 0.000 1.606 8 H CB -0.179 29.477 29.762 -0.177 0.000 1.848 8 H HN 0.768 nan 8.280 nan 0.000 0.601 9 D N 0.698 120.673 120.400 -0.709 0.000 7.980 9 D HA -0.316 4.323 4.640 -0.001 0.000 0.340 9 D C -0.462 175.442 176.300 -0.661 0.000 2.772 9 D CA 1.088 54.780 54.000 -0.513 0.000 1.761 9 D CB -0.828 39.824 40.800 -0.247 0.000 1.180 9 D HN 0.350 nan 8.370 nan 0.000 1.248 10 F N -0.450 119.449 119.950 -0.086 0.000 2.731 10 F HA 0.200 4.727 4.527 -0.001 0.000 0.304 10 F C 2.315 178.029 175.800 -0.144 0.000 1.133 10 F CA 0.609 58.520 58.000 -0.149 0.000 1.380 10 F CB 0.008 38.886 39.000 -0.204 0.000 1.079 10 F HN 0.468 nan 8.300 nan 0.000 0.550 11 S N -1.890 113.849 115.700 0.065 0.000 2.502 11 S HA 0.167 4.636 4.470 -0.001 0.000 0.228 11 S C 0.212 174.686 174.600 -0.211 0.000 1.061 11 S CA 0.206 58.389 58.200 -0.028 0.000 0.935 11 S CB -0.016 63.246 63.200 0.103 0.000 0.809 11 S HN 0.291 nan 8.310 nan 0.000 0.510 12 H N -0.264 118.834 119.070 0.047 0.000 2.977 12 H HA 0.733 5.289 4.556 -0.001 0.000 0.350 12 H C -0.894 174.335 175.328 -0.164 0.000 1.238 12 H CA -0.492 55.538 56.048 -0.030 0.000 1.124 12 H CB 1.987 31.729 29.762 -0.032 0.000 1.866 12 H HN 0.259 nan 8.280 nan 0.000 0.550 13 V N -1.351 118.487 119.914 -0.126 0.000 2.960 13 V HA 0.656 4.775 4.120 -0.001 0.000 0.315 13 V C -0.157 175.848 176.094 -0.149 0.000 1.087 13 V CA -1.121 61.027 62.300 -0.254 0.000 0.982 13 V CB 2.104 33.674 31.823 -0.422 0.000 1.039 13 V HN 0.725 nan 8.190 nan 0.000 0.437 14 R N 1.966 122.406 120.500 -0.101 0.000 2.460 14 R HA 0.739 5.078 4.340 -0.001 0.000 0.303 14 R C -1.255 175.038 176.300 -0.012 0.000 0.968 14 R CA -0.750 55.292 56.100 -0.096 0.000 0.889 14 R CB 1.447 31.685 30.300 -0.104 0.000 1.123 14 R HN 0.876 nan 8.270 nan 0.000 0.455 15 I N 3.191 123.745 120.570 -0.026 0.000 2.377 15 I HA 0.253 4.423 4.170 -0.001 0.000 0.293 15 I C -0.808 175.331 176.117 0.036 0.000 0.987 15 I CA -0.806 60.498 61.300 0.007 0.000 1.185 15 I CB 1.993 39.977 38.000 -0.026 0.000 1.341 15 I HN 0.496 nan 8.210 nan 0.000 0.455 16 D N 5.897 126.345 120.400 0.080 0.000 2.344 16 D HA 0.627 5.267 4.640 -0.001 0.000 0.239 16 D C -0.673 175.639 176.300 0.019 0.000 1.064 16 D CA 0.094 54.131 54.000 0.063 0.000 0.829 16 D CB 1.529 42.429 40.800 0.167 0.000 1.129 16 D HN 0.737 nan 8.370 nan 0.000 0.506 17 C N 0.579 119.865 119.300 -0.023 0.000 3.233 17 C HA 0.622 5.082 4.460 -0.001 0.000 0.358 17 C C -0.232 174.722 174.990 -0.061 0.000 1.461 17 C CA -0.943 58.043 59.018 -0.054 0.000 1.180 17 C CB 0.537 28.225 27.740 -0.086 0.000 1.604 17 C HN 0.394 nan 8.230 nan 0.000 0.437 18 E N 0.238 120.396 120.200 -0.070 0.000 2.397 18 E HA 0.334 4.683 4.350 -0.001 0.000 0.254 18 E C 0.905 177.471 176.600 -0.057 0.000 1.231 18 E CA 0.181 56.549 56.400 -0.053 0.000 0.954 18 E CB 0.442 30.124 29.700 -0.031 0.000 1.024 18 E HN 0.775 nan 8.360 nan 0.000 0.481 19 E N -0.282 119.874 120.200 -0.074 0.000 2.216 19 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 19 E C 1.529 178.000 176.600 -0.215 0.000 0.988 19 E CA 1.239 57.549 56.400 -0.150 0.000 0.834 19 E CB -0.044 29.588 29.700 -0.112 0.000 0.772 19 E HN 0.442 nan 8.360 nan 0.000 0.479 20 S N -1.002 114.665 115.700 -0.055 0.000 2.357 20 S HA -0.168 4.302 4.470 -0.001 0.000 0.221 20 S C 2.256 176.890 174.600 0.057 0.000 1.031 20 S CA 1.514 59.736 58.200 0.036 0.000 0.982 20 S CB -1.120 62.138 63.200 0.097 0.000 0.853 20 S HN 0.399 nan 8.310 nan 0.000 0.458 21 T N -0.837 113.731 114.554 0.023 0.000 2.904 21 T HA -0.022 4.328 4.350 -0.001 0.000 0.267 21 T C 1.519 176.201 174.700 -0.029 0.000 1.059 21 T CA 0.889 62.987 62.100 -0.003 0.000 1.137 21 T CB -0.848 67.867 68.868 -0.256 0.000 0.879 21 T HN 0.320 nan 8.240 nan 0.000 0.467 22 F N 2.137 121.981 119.950 -0.177 0.000 2.134 22 F HA -0.043 4.483 4.527 -0.001 0.000 0.299 22 F C 2.201 177.967 175.800 -0.057 0.000 1.097 22 F CA 1.558 59.454 58.000 -0.172 0.000 1.264 22 F CB -0.657 38.212 39.000 -0.218 0.000 1.001 22 F HN 0.355 nan 8.300 nan 0.000 0.479 23 H N -0.681 118.338 119.070 -0.086 0.000 2.423 23 H HA -0.083 4.472 4.556 -0.001 0.000 0.297 23 H C 2.005 177.256 175.328 -0.128 0.000 1.075 23 H CA 1.131 57.088 56.048 -0.152 0.000 1.342 23 H CB -0.020 29.775 29.762 0.056 0.000 1.395 23 H HN 0.429 nan 8.280 nan 0.000 0.530 24 E N 0.794 121.029 120.200 0.058 0.000 2.072 24 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 24 E C 2.082 178.681 176.600 -0.000 0.000 0.985 24 E CA 0.634 57.082 56.400 0.081 0.000 0.801 24 E CB 0.046 29.753 29.700 0.012 0.000 0.750 24 E HN 0.422 nan 8.360 nan 0.000 0.452 25 L N 0.708 121.762 121.223 -0.282 0.000 2.083 25 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 25 L C 2.740 179.516 176.870 -0.156 0.000 1.083 25 L CA 0.975 55.532 54.840 -0.471 0.000 0.752 25 L CB -0.250 41.483 42.059 -0.543 0.000 0.899 25 L HN 0.061 nan 8.230 nan 0.000 0.433 26 R N -0.052 120.249 120.500 -0.332 0.000 2.115 26 R HA -0.158 4.182 4.340 -0.001 0.000 0.230 26 R C 1.594 177.818 176.300 -0.127 0.000 1.111 26 R CA 1.590 57.489 56.100 -0.335 0.000 0.976 26 R CB -0.002 29.930 30.300 -0.614 0.000 0.870 26 R HN 0.324 nan 8.270 nan 0.000 0.445 27 D N -0.326 120.045 120.400 -0.048 0.000 2.183 27 D HA -0.117 4.523 4.640 -0.001 0.000 0.205 27 D C 1.452 177.788 176.300 0.059 0.000 0.962 27 D CA 0.669 54.677 54.000 0.014 0.000 0.849 27 D CB -0.253 40.587 40.800 0.066 0.000 0.978 27 D HN 0.151 nan 8.370 nan 0.000 0.488 28 F N 0.901 120.804 119.950 -0.079 0.000 2.069 28 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 28 F C 1.100 176.729 175.800 -0.285 0.000 1.113 28 F CA 1.136 59.033 58.000 -0.171 0.000 1.214 28 F CB -0.369 38.469 39.000 -0.270 0.000 0.978 28 F HN -0.194 nan 8.300 nan 0.000 0.474 29 F N 1.181 121.097 119.950 -0.058 0.000 2.954 29 F HA 0.222 4.749 4.527 -0.001 0.000 0.300 29 F C 0.453 176.211 175.800 -0.070 0.000 1.206 29 F CA -0.052 57.876 58.000 -0.122 0.000 1.345 29 F CB -0.493 38.474 39.000 -0.055 0.000 1.206 29 F HN -0.052 nan 8.300 nan 0.000 0.537 30 S N 0.488 116.214 115.700 0.043 0.000 2.627 30 S HA 0.888 5.357 4.470 -0.001 0.000 0.283 30 S C -0.959 173.693 174.600 0.088 0.000 1.127 30 S CA -0.677 57.519 58.200 -0.007 0.000 0.863 30 S CB 2.459 65.610 63.200 -0.081 0.000 1.121 30 S HN 0.213 nan 8.310 nan 0.000 0.479 31 F N -1.368 118.567 119.950 -0.025 0.000 2.693 31 F HA 0.667 5.194 4.527 -0.001 0.000 0.309 31 F C -0.778 174.999 175.800 -0.038 0.000 1.129 31 F CA -1.064 56.917 58.000 -0.031 0.000 0.948 31 F CB 0.971 39.968 39.000 -0.005 0.000 1.315 31 F HN 0.712 nan 8.300 nan 0.000 0.447 32 E N 1.662 121.955 120.200 0.156 0.000 2.324 32 E HA 0.510 4.860 4.350 -0.001 0.000 0.271 32 E C -0.432 176.289 176.600 0.202 0.000 1.028 32 E CA -0.421 55.987 56.400 0.013 0.000 0.890 32 E CB 1.110 30.836 29.700 0.043 0.000 1.004 32 E HN 0.889 nan 8.360 nan 0.000 0.431 33 A N 4.527 127.398 122.820 0.085 0.000 2.409 33 A HA 0.061 4.381 4.320 -0.001 0.000 0.262 33 A C -0.200 177.565 177.584 0.300 0.000 1.113 33 A CA -0.426 51.777 52.037 0.276 0.000 0.790 33 A CB 0.505 19.740 19.000 0.392 0.000 1.046 33 A HN 0.754 nan 8.150 nan 0.000 0.496 34 D N 1.679 122.240 120.400 0.268 0.000 2.401 34 D HA 0.405 5.044 4.640 -0.001 0.000 0.254 34 D C 1.265 177.662 176.300 0.162 0.000 1.192 34 D CA 1.759 55.868 54.000 0.182 0.000 0.885 34 D CB 0.215 41.095 40.800 0.133 0.000 1.147 34 D HN 1.100 nan 8.370 nan 0.000 0.478 35 G N 3.053 111.918 108.800 0.108 0.000 2.176 35 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.232 35 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.232 35 G C 0.167 175.171 174.900 0.174 0.000 0.986 35 G CA 0.162 45.339 45.100 0.127 0.000 0.643 35 G HN 0.719 nan 8.290 nan 0.000 0.522 36 Y N 0.637 120.954 120.300 0.029 0.000 2.497 36 Y HA 0.607 5.157 4.550 -0.001 0.000 0.334 36 Y C 1.389 177.100 175.900 -0.315 0.000 1.199 36 Y CA 0.289 58.279 58.100 -0.183 0.000 1.425 36 Y CB 0.586 38.674 38.460 -0.619 0.000 1.291 36 Y HN 0.303 nan 8.280 nan 0.000 0.562 37 R N 1.296 121.521 120.500 -0.458 0.000 2.001 37 R HA -0.181 4.158 4.340 -0.001 0.000 0.341 37 R C 0.584 176.751 176.300 -0.221 0.000 0.229 37 R CA 0.971 56.815 56.100 -0.426 0.000 1.436 37 R CB -1.741 28.112 30.300 -0.744 0.000 1.749 37 R HN 0.697 nan 8.270 nan 0.000 0.200 38 F N 1.315 121.289 119.950 0.040 0.000 2.731 38 F HA 0.255 4.782 4.527 -0.001 0.000 0.298 38 F C 1.097 177.013 175.800 0.193 0.000 1.106 38 F CA -0.146 57.917 58.000 0.104 0.000 1.329 38 F CB 0.275 39.305 39.000 0.050 0.000 1.100 38 F HN -0.068 nan 8.300 nan 0.000 0.592 39 N N 2.924 121.876 118.700 0.421 0.000 2.430 39 N HA 0.077 4.817 4.740 -0.001 0.000 0.265 39 N C -1.708 174.075 175.510 0.455 0.000 1.100 39 N CA -1.697 51.621 53.050 0.446 0.000 0.961 39 N CB 1.345 40.205 38.487 0.622 0.000 1.075 39 N HN -0.070 nan 8.380 nan 0.000 0.478 40 P HA -0.096 nan 4.420 nan 0.000 0.222 40 P C 0.714 178.247 177.300 0.388 0.000 1.147 40 P CA 0.978 64.325 63.100 0.411 0.000 0.790 40 P CB 0.446 32.327 31.700 0.302 0.000 0.780 41 R N -1.670 119.053 120.500 0.371 0.000 2.189 41 R HA -0.060 4.280 4.340 -0.001 0.000 0.223 41 R C 2.218 178.813 176.300 0.491 0.000 1.092 41 R CA 1.028 57.342 56.100 0.356 0.000 0.989 41 R CB -0.608 29.837 30.300 0.241 0.000 0.876 41 R HN 0.264 nan 8.270 nan 0.000 0.457 42 F N 0.872 121.068 119.950 0.411 0.000 2.274 42 F HA 0.104 4.631 4.527 -0.001 0.000 0.288 42 F C 2.072 177.911 175.800 0.066 0.000 1.069 42 F CA 0.610 58.753 58.000 0.238 0.000 1.343 42 F CB 0.044 39.156 39.000 0.187 0.000 1.089 42 F HN -0.310 nan 8.300 nan 0.000 0.517 43 R N -0.969 119.481 120.500 -0.082 0.000 2.096 43 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 43 R C 1.182 177.023 176.300 -0.765 0.000 1.127 43 R CA 2.258 58.042 56.100 -0.528 0.000 0.968 43 R CB -0.421 29.640 30.300 -0.398 0.000 0.861 43 R HN 0.434 nan 8.270 nan 0.000 0.440 44 Y N -1.927 118.346 120.300 -0.046 0.000 2.441 44 Y HA 0.312 4.862 4.550 -0.001 0.000 0.266 44 Y C 1.442 177.336 175.900 -0.010 0.000 1.093 44 Y CA -0.134 57.944 58.100 -0.036 0.000 1.246 44 Y CB 0.053 38.512 38.460 -0.003 0.000 1.262 44 Y HN 0.008 nan 8.280 nan 0.000 0.518 45 G N 0.445 109.355 108.800 0.183 0.000 2.504 45 G HA2 0.043 4.003 3.960 -0.001 0.000 0.257 45 G HA3 0.043 4.003 3.960 -0.001 0.000 0.257 45 G C 0.492 175.461 174.900 0.116 0.000 1.451 45 G CA -0.384 44.806 45.100 0.149 0.000 1.059 45 G HN 0.170 nan 8.290 nan 0.000 0.550 46 N N -0.792 117.994 118.700 0.144 0.000 2.268 46 N HA 0.056 4.796 4.740 -0.001 0.000 0.204 46 N C -0.708 174.947 175.510 0.242 0.000 1.124 46 N CA -0.202 52.931 53.050 0.138 0.000 0.838 46 N CB 0.609 39.158 38.487 0.104 0.000 0.994 46 N HN 0.419 nan 8.380 nan 0.000 0.489 47 W N 3.178 124.518 121.300 0.067 0.000 2.365 47 W HA 0.198 4.857 4.660 -0.001 0.000 0.316 47 W C 0.430 177.049 176.519 0.167 0.000 1.164 47 W CA -1.211 56.194 57.345 0.100 0.000 1.204 47 W CB 0.825 30.360 29.460 0.125 0.000 1.213 47 W HN 0.048 nan 8.180 nan 0.000 0.539 48 D N 2.305 122.607 120.400 -0.163 0.000 2.325 48 D HA 0.152 4.792 4.640 -0.001 0.000 0.225 48 D C 1.566 177.375 176.300 -0.818 0.000 1.096 48 D CA 0.378 54.217 54.000 -0.270 0.000 0.844 48 D CB -0.232 40.461 40.800 -0.180 0.000 0.925 48 D HN 0.741 nan 8.370 nan 0.000 0.513 49 G N 0.351 108.053 108.800 -1.830 0.000 2.184 49 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.264 49 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.264 49 G C 0.203 174.201 174.900 -1.504 0.000 0.975 49 G CA -0.022 43.682 45.100 -2.326 0.000 0.642 49 G HN 0.476 nan 8.290 nan 0.000 0.536 50 R N -0.482 119.465 120.500 -0.922 0.000 2.532 50 R HA 0.672 5.012 4.340 -0.001 0.000 0.295 50 R C -0.036 176.235 176.300 -0.048 0.000 0.968 50 R CA -0.881 54.985 56.100 -0.390 0.000 0.916 50 R CB 1.477 31.586 30.300 -0.318 0.000 1.124 50 R HN 0.221 nan 8.270 nan 0.000 0.463 51 I N 2.957 123.331 120.570 -0.326 0.000 2.325 51 I HA 0.234 4.404 4.170 -0.001 0.000 0.291 51 I C 0.027 175.909 176.117 -0.391 0.000 1.019 51 I CA -0.583 60.479 61.300 -0.396 0.000 1.302 51 I CB 0.930 38.395 38.000 -0.892 0.000 1.401 51 I HN 0.211 nan 8.210 nan 0.000 0.485 52 R N 6.139 126.539 120.500 -0.168 0.000 2.215 52 R HA 0.365 4.704 4.340 -0.001 0.000 0.336 52 R C 0.534 176.789 176.300 -0.075 0.000 0.996 52 R CA -0.322 55.707 56.100 -0.119 0.000 0.847 52 R CB 0.741 30.970 30.300 -0.118 0.000 1.127 52 R HN 0.644 nan 8.270 nan 0.000 0.465 53 L N 2.063 123.280 121.223 -0.011 0.000 2.395 53 L HA 0.143 4.482 4.340 -0.001 0.000 0.218 53 L C 0.589 177.436 176.870 -0.038 0.000 1.130 53 L CA 0.588 55.437 54.840 0.015 0.000 0.826 53 L CB 0.082 42.190 42.059 0.081 0.000 0.941 53 L HN 0.328 nan 8.230 nan 0.000 0.451 54 L N 2.089 123.276 121.223 -0.061 0.000 2.264 54 L HA 0.217 4.557 4.340 -0.001 0.000 0.287 54 L C -0.470 176.326 176.870 -0.124 0.000 1.039 54 L CA -0.698 54.080 54.840 -0.104 0.000 0.829 54 L CB 0.679 42.669 42.059 -0.115 0.000 1.211 54 L HN 0.123 nan 8.230 nan 0.000 0.427 55 D N 2.758 123.113 120.400 -0.076 0.000 2.433 55 D HA -0.045 4.595 4.640 -0.001 0.000 0.255 55 D C 0.625 176.956 176.300 0.051 0.000 1.226 55 D CA 0.012 53.968 54.000 -0.073 0.000 1.015 55 D CB 0.416 41.192 40.800 -0.040 0.000 1.091 55 D HN 0.410 nan 8.370 nan 0.000 0.527 56 Y N -1.150 119.266 120.300 0.193 0.000 2.616 56 Y HA 0.021 4.571 4.550 -0.001 0.000 0.296 56 Y C 1.656 177.540 175.900 -0.026 0.000 1.154 56 Y CA 0.272 58.500 58.100 0.213 0.000 1.325 56 Y CB -0.164 38.368 38.460 0.120 0.000 1.007 56 Y HN 0.299 nan 8.280 nan 0.000 0.542 57 N N 0.776 119.521 118.700 0.075 0.000 2.461 57 N HA -0.016 4.723 4.740 -0.001 0.000 0.188 57 N C 0.048 175.496 175.510 -0.104 0.000 1.134 57 N CA 0.314 53.330 53.050 -0.056 0.000 0.878 57 N CB 0.028 38.455 38.487 -0.100 0.000 0.972 57 N HN 0.321 nan 8.380 nan 0.000 0.456 58 R N -0.093 120.401 120.500 -0.009 0.000 3.641 58 R HA -0.145 4.194 4.340 -0.001 0.000 0.286 58 R C -0.717 175.545 176.300 -0.064 0.000 1.153 58 R CA 0.473 56.599 56.100 0.042 0.000 0.775 58 R CB -2.043 28.209 30.300 -0.079 0.000 1.215 58 R HN 0.234 nan 8.270 nan 0.000 0.474 59 L N 0.916 122.070 121.223 -0.116 0.000 2.295 59 L HA 0.570 4.910 4.340 -0.001 0.000 0.285 59 L C -0.178 176.645 176.870 -0.078 0.000 1.035 59 L CA -0.985 53.746 54.840 -0.182 0.000 0.806 59 L CB 1.449 43.292 42.059 -0.359 0.000 1.214 59 L HN -0.005 nan 8.230 nan 0.000 0.426 60 L N 6.081 127.283 121.223 -0.035 0.000 2.385 60 L HA 0.650 4.990 4.340 -0.001 0.000 0.273 60 L C -2.422 174.435 176.870 -0.023 0.000 0.990 60 L CA -1.722 53.066 54.840 -0.086 0.000 0.821 60 L CB 2.090 43.946 42.059 -0.340 0.000 1.279 60 L HN 0.244 nan 8.230 nan 0.000 0.412 61 P HA -0.069 nan 4.420 nan 0.000 0.262 61 P C 0.754 177.922 177.300 -0.219 0.000 1.182 61 P CA 0.363 63.216 63.100 -0.412 0.000 0.761 61 P CB 0.304 31.811 31.700 -0.321 0.000 0.795 62 F N 4.041 123.789 119.950 -0.337 0.000 2.063 62 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 62 F C 2.455 178.163 175.800 -0.152 0.000 1.105 62 F CA 2.463 60.333 58.000 -0.218 0.000 1.215 62 F CB -0.789 38.094 39.000 -0.194 0.000 0.972 62 F HN 0.434 nan 8.300 nan 0.000 0.483 63 G N -0.161 108.748 108.800 0.181 0.000 2.516 63 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.221 63 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.221 63 G C 1.374 176.324 174.900 0.084 0.000 1.107 63 G CA 1.083 46.260 45.100 0.128 0.000 0.747 63 G HN 0.447 nan 8.290 nan 0.000 0.567 64 L N 0.446 121.670 121.223 0.001 0.000 2.607 64 L HA 0.137 4.477 4.340 -0.001 0.000 0.228 64 L C 2.406 179.271 176.870 -0.008 0.000 1.123 64 L CA -0.411 54.432 54.840 0.005 0.000 0.890 64 L CB 0.411 42.408 42.059 -0.104 0.000 1.103 64 L HN 0.014 nan 8.230 nan 0.000 0.468 65 V N 0.621 120.494 119.914 -0.067 0.000 2.324 65 V HA -0.295 3.824 4.120 -0.001 0.000 0.250 65 V C 2.620 178.735 176.094 0.035 0.000 1.060 65 V CA 2.279 64.524 62.300 -0.090 0.000 1.042 65 V CB -1.218 30.488 31.823 -0.196 0.000 0.650 65 V HN 0.624 nan 8.190 nan 0.000 0.450 66 G N -0.867 107.979 108.800 0.076 0.000 2.462 66 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.220 66 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.220 66 G C 1.429 176.437 174.900 0.180 0.000 1.121 66 G CA 0.562 45.730 45.100 0.112 0.000 0.758 66 G HN 0.526 nan 8.290 nan 0.000 0.559 67 Q N -0.049 119.909 119.800 0.264 0.000 2.369 67 Q HA 0.108 4.447 4.340 -0.001 0.000 0.206 67 Q C 2.556 178.861 176.000 0.508 0.000 0.963 67 Q CA 0.318 56.360 55.803 0.398 0.000 0.894 67 Q CB -0.049 29.004 28.738 0.526 0.000 0.965 67 Q HN 0.600 nan 8.270 nan 0.000 0.475 68 I N 0.820 121.666 120.570 0.461 0.000 2.567 68 I HA -0.244 3.926 4.170 -0.001 0.000 0.257 68 I C 2.261 178.541 176.117 0.272 0.000 1.184 68 I CA 0.831 62.371 61.300 0.400 0.000 1.451 68 I CB -0.153 37.986 38.000 0.231 0.000 1.089 68 I HN 0.033 nan 8.210 nan 0.000 0.441 69 K N 1.536 122.062 120.400 0.211 0.000 2.148 69 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 69 K C 1.978 178.666 176.600 0.146 0.000 1.050 69 K CA 1.289 57.669 56.287 0.155 0.000 0.942 69 K CB 0.013 32.583 32.500 0.117 0.000 0.724 69 K HN 0.096 nan 8.250 nan 0.000 0.446 70 K N -0.185 120.326 120.400 0.185 0.000 2.026 70 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 70 K C 2.106 178.738 176.600 0.053 0.000 1.048 70 K CA 1.411 57.795 56.287 0.162 0.000 0.929 70 K CB -0.720 31.966 32.500 0.310 0.000 0.713 70 K HN 0.184 nan 8.250 nan 0.000 0.439 71 F N 2.724 122.517 119.950 -0.261 0.000 2.010 71 F HA -0.330 4.197 4.527 -0.001 0.000 0.296 71 F C 2.763 178.547 175.800 -0.026 0.000 1.146 71 F CA 2.179 59.882 58.000 -0.495 0.000 1.181 71 F CB -0.833 37.689 39.000 -0.796 0.000 0.965 71 F HN 0.256 nan 8.300 nan 0.000 0.480 72 C N 0.463 119.863 119.300 0.168 0.000 2.398 72 C HA -0.226 4.234 4.460 -0.001 0.000 0.279 72 C C 2.414 177.411 174.990 0.012 0.000 1.250 72 C CA 1.167 60.282 59.018 0.162 0.000 1.786 72 C CB -1.604 26.281 27.740 0.242 0.000 2.018 72 C HN 0.557 nan 8.230 nan 0.000 0.494 73 D N 0.874 121.270 120.400 -0.007 0.000 2.117 73 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 73 D C 2.147 178.371 176.300 -0.126 0.000 0.982 73 D CA 1.564 55.539 54.000 -0.041 0.000 0.828 73 D CB -0.772 40.020 40.800 -0.013 0.000 0.967 73 D HN 0.806 nan 8.370 nan 0.000 0.464 74 N N -0.213 118.382 118.700 -0.176 0.000 2.084 74 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 74 N C 0.920 176.111 175.510 -0.532 0.000 1.030 74 N CA 0.773 53.624 53.050 -0.333 0.000 0.849 74 N CB -0.053 38.217 38.487 -0.362 0.000 1.012 74 N HN 0.013 nan 8.380 nan 0.000 0.423 75 F N 0.380 119.953 119.950 -0.628 0.000 2.692 75 F HA 0.356 4.883 4.527 -0.001 0.000 0.303 75 F C 1.515 176.821 175.800 -0.824 0.000 1.114 75 F CA 0.232 57.746 58.000 -0.810 0.000 1.361 75 F CB 0.064 38.331 39.000 -1.223 0.000 1.063 75 F HN 0.067 nan 8.300 nan 0.000 0.550 76 G N 0.150 108.748 108.800 -0.336 0.000 2.356 76 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.296 76 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.296 76 G C -0.304 174.511 174.900 -0.142 0.000 1.022 76 G CA -0.126 44.848 45.100 -0.210 0.000 0.961 76 G HN 0.273 nan 8.290 nan 0.000 0.510 77 Y N -0.402 119.907 120.300 0.015 0.000 2.335 77 Y HA 0.597 5.146 4.550 -0.001 0.000 0.323 77 Y C 0.837 176.770 175.900 0.055 0.000 1.224 77 Y CA -1.227 56.900 58.100 0.045 0.000 1.241 77 Y CB 1.146 39.650 38.460 0.073 0.000 1.235 77 Y HN -0.038 nan 8.280 nan 0.000 0.492 78 K N 2.036 122.594 120.400 0.263 0.000 2.235 78 K HA 0.798 5.117 4.320 -0.001 0.000 0.266 78 K C -0.948 175.741 176.600 0.148 0.000 0.980 78 K CA -0.525 55.861 56.287 0.164 0.000 0.849 78 K CB 1.751 34.328 32.500 0.129 0.000 1.098 78 K HN 0.729 nan 8.250 nan 0.000 0.445 79 A N 2.635 125.534 122.820 0.133 0.000 2.449 79 A HA 0.550 4.869 4.320 -0.001 0.000 0.302 79 A C -1.938 175.728 177.584 0.136 0.000 1.048 79 A CA -0.801 51.309 52.037 0.121 0.000 0.708 79 A CB 1.030 20.084 19.000 0.090 0.000 1.274 79 A HN 0.758 nan 8.150 nan 0.000 0.410 80 W N 3.178 124.458 121.300 -0.033 0.000 2.429 80 W HA 0.692 5.352 4.660 -0.001 0.000 0.314 80 W C -1.723 174.739 176.519 -0.096 0.000 1.062 80 W CA -0.682 56.631 57.345 -0.054 0.000 1.211 80 W CB 0.973 30.393 29.460 -0.067 0.000 1.305 80 W HN 0.418 nan 8.180 nan 0.000 0.476 81 I N 6.331 126.347 120.570 -0.924 0.000 2.362 81 I HA 0.096 4.266 4.170 -0.001 0.000 0.289 81 I C 0.226 175.473 176.117 -1.450 0.000 0.994 81 I CA -0.784 59.957 61.300 -0.933 0.000 1.158 81 I CB 1.106 38.828 38.000 -0.464 0.000 1.315 81 I HN 0.331 nan 8.210 nan 0.000 0.451 82 D N 9.160 128.705 120.400 -1.425 0.000 2.581 82 D HA -0.038 4.602 4.640 -0.001 0.000 0.238 82 D C -1.316 174.701 176.300 -0.473 0.000 1.145 82 D CA -1.053 52.353 54.000 -0.990 0.000 0.866 82 D CB 1.242 41.842 40.800 -0.333 0.000 1.151 82 D HN 0.314 nan 8.370 nan 0.000 0.500 83 P HA -0.201 nan 4.420 nan 0.000 0.219 83 P C 1.287 178.552 177.300 -0.058 0.000 1.146 83 P CA 1.002 64.031 63.100 -0.118 0.000 0.808 83 P CB 0.247 31.942 31.700 -0.008 0.000 0.779 84 Q N -0.184 119.584 119.800 -0.052 0.000 2.291 84 Q HA -0.100 4.240 4.340 -0.001 0.000 0.206 84 Q C 2.192 178.252 176.000 0.099 0.000 0.976 84 Q CA 0.848 56.614 55.803 -0.061 0.000 0.875 84 Q CB -0.423 28.148 28.738 -0.277 0.000 0.927 84 Q HN 0.266 nan 8.270 nan 0.000 0.450 85 I N 0.921 121.558 120.570 0.112 0.000 2.315 85 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 85 I C 1.265 177.483 176.117 0.168 0.000 1.117 85 I CA 0.761 62.148 61.300 0.145 0.000 1.404 85 I CB -0.173 37.719 38.000 -0.179 0.000 1.071 85 I HN 0.182 nan 8.210 nan 0.000 0.419 86 N N 1.022 119.753 118.700 0.053 0.000 2.322 86 N HA -0.016 4.724 4.740 -0.001 0.000 0.194 86 N C 0.425 175.974 175.510 0.065 0.000 1.126 86 N CA 0.112 53.194 53.050 0.054 0.000 0.845 86 N CB -0.045 38.438 38.487 -0.007 0.000 0.976 86 N HN 0.447 nan 8.380 nan 0.000 0.475 87 E N 1.773 122.026 120.200 0.088 0.000 2.465 87 E HA -0.038 4.312 4.350 -0.001 0.000 0.260 87 E C -0.338 176.289 176.600 0.045 0.000 0.980 87 E CA 0.349 56.787 56.400 0.064 0.000 0.927 87 E CB 0.494 30.238 29.700 0.072 0.000 0.934 87 E HN -0.089 nan 8.360 nan 0.000 0.459 88 K N 3.198 123.610 120.400 0.020 0.000 2.295 88 K HA 0.302 4.622 4.320 -0.001 0.000 0.239 88 K C -0.429 176.173 176.600 0.004 0.000 0.991 88 K CA -0.899 55.382 56.287 -0.010 0.000 0.845 88 K CB 1.122 33.609 32.500 -0.023 0.000 1.197 88 K HN 0.503 nan 8.250 nan 0.000 0.441 89 E N 1.876 122.072 120.200 -0.007 0.000 2.384 89 E HA 0.003 4.353 4.350 -0.001 0.000 0.266 89 E C -0.486 176.140 176.600 0.043 0.000 1.012 89 E CA 0.242 56.679 56.400 0.062 0.000 0.901 89 E CB 0.559 30.310 29.700 0.084 0.000 0.967 89 E HN 0.318 nan 8.360 nan 0.000 0.435 90 E N 2.967 123.219 120.200 0.086 0.000 1.856 90 E HA 0.139 4.488 4.350 -0.001 0.000 0.263 90 E C -0.467 176.193 176.600 0.101 0.000 1.137 90 E CA -0.083 56.363 56.400 0.077 0.000 1.007 90 E CB 0.353 30.096 29.700 0.072 0.000 1.117 90 E HN 0.067 nan 8.360 nan 0.000 0.438 91 L N 2.880 124.158 121.223 0.092 0.000 2.491 91 L HA 0.256 4.596 4.340 -0.001 0.000 0.267 91 L C -0.272 176.741 176.870 0.239 0.000 0.971 91 L CA -0.364 54.567 54.840 0.152 0.000 0.857 91 L CB 1.751 43.859 42.059 0.082 0.000 1.226 91 L HN 0.338 nan 8.230 nan 0.000 0.408 92 S N 3.559 119.411 115.700 0.253 0.000 2.617 92 S HA 0.332 4.802 4.470 -0.001 0.000 0.269 92 S C 0.948 175.734 174.600 0.310 0.000 1.292 92 S CA -0.531 57.826 58.200 0.261 0.000 1.010 92 S CB 2.014 65.308 63.200 0.157 0.000 0.944 92 S HN 0.724 nan 8.310 nan 0.000 0.536 93 R N 1.209 121.781 120.500 0.120 0.000 2.152 93 R HA -0.017 4.323 4.340 -0.001 0.000 0.232 93 R C 1.912 178.210 176.300 -0.004 0.000 1.117 93 R CA 1.696 57.626 56.100 -0.284 0.000 0.981 93 R CB -0.784 29.211 30.300 -0.508 0.000 0.870 93 R HN 0.770 nan 8.270 nan 0.000 0.451 94 K N 0.459 120.891 120.400 0.053 0.000 2.025 94 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 94 K C 1.248 177.913 176.600 0.110 0.000 1.049 94 K CA 2.089 58.414 56.287 0.063 0.000 0.933 94 K CB -0.229 32.305 32.500 0.056 0.000 0.714 94 K HN 0.180 nan 8.250 nan 0.000 0.438 95 D N -0.677 119.821 120.400 0.163 0.000 2.224 95 D HA -0.108 4.532 4.640 -0.001 0.000 0.205 95 D C 1.615 178.089 176.300 0.291 0.000 0.965 95 D CA 0.577 54.693 54.000 0.193 0.000 0.852 95 D CB -0.097 40.814 40.800 0.184 0.000 0.947 95 D HN 0.184 nan 8.370 nan 0.000 0.494 96 F N 2.336 122.395 119.950 0.182 0.000 2.113 96 F HA -0.146 4.380 4.527 -0.000 0.000 0.297 96 F C 1.718 177.673 175.800 0.259 0.000 1.103 96 F CA 1.250 59.406 58.000 0.259 0.000 1.248 96 F CB -0.078 39.075 39.000 0.256 0.000 0.999 96 F HN -0.220 nan 8.300 nan 0.000 0.475 97 D N 0.291 120.711 120.400 0.034 0.000 2.144 97 D HA -0.180 4.460 4.640 -0.001 0.000 0.199 97 D C 2.144 178.393 176.300 -0.085 0.000 0.984 97 D CA 1.412 55.342 54.000 -0.118 0.000 0.834 97 D CB -0.362 40.416 40.800 -0.036 0.000 0.955 97 D HN 0.483 nan 8.370 nan 0.000 0.465 98 E N -0.292 119.918 120.200 0.017 0.000 2.051 98 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 98 E C 1.856 178.474 176.600 0.032 0.000 0.991 98 E CA 0.854 57.268 56.400 0.024 0.000 0.799 98 E CB -0.125 29.617 29.700 0.071 0.000 0.748 98 E HN 0.322 nan 8.360 nan 0.000 0.449 99 W N 1.059 122.304 121.300 -0.093 0.000 2.338 99 W HA -0.181 4.479 4.660 -0.001 0.000 0.304 99 W C 1.615 178.029 176.519 -0.175 0.000 1.212 99 W CA 1.350 58.642 57.345 -0.090 0.000 1.264 99 W CB -0.327 29.135 29.460 0.004 0.000 1.142 99 W HN 0.020 nan 8.180 nan 0.000 0.512 100 L N 0.893 121.908 121.223 -0.346 0.000 2.131 100 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 100 L C 2.743 179.350 176.870 -0.439 0.000 1.092 100 L CA 1.775 56.266 54.840 -0.580 0.000 0.759 100 L CB -1.048 40.702 42.059 -0.514 0.000 0.903 100 L HN 0.141 nan 8.230 nan 0.000 0.435 101 S N 0.051 115.575 115.700 -0.292 0.000 2.515 101 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 101 S C 1.669 176.136 174.600 -0.222 0.000 0.987 101 S CA 0.821 58.888 58.200 -0.221 0.000 0.936 101 S CB -0.189 62.924 63.200 -0.145 0.000 0.766 101 S HN 0.496 nan 8.310 nan 0.000 0.528 102 K N 0.922 121.158 120.400 -0.274 0.000 2.393 102 K HA 0.331 4.651 4.320 -0.001 0.000 0.193 102 K C 0.277 176.709 176.600 -0.280 0.000 1.026 102 K CA -0.020 56.126 56.287 -0.235 0.000 1.064 102 K CB -0.334 32.047 32.500 -0.198 0.000 0.833 102 K HN 0.360 nan 8.250 nan 0.000 0.521 103 L N 2.194 123.185 121.223 -0.386 0.000 2.371 103 L HA 0.258 4.598 4.340 -0.001 0.000 0.272 103 L C -0.206 176.515 176.870 -0.248 0.000 1.124 103 L CA -0.360 54.261 54.840 -0.365 0.000 0.816 103 L CB 1.092 42.840 42.059 -0.519 0.000 1.129 103 L HN 0.211 nan 8.230 nan 0.000 0.448 104 E N 4.651 124.755 120.200 -0.159 0.000 2.256 104 E HA 0.388 4.738 4.350 -0.001 0.000 0.243 104 E C -0.838 175.722 176.600 -0.066 0.000 0.925 104 E CA -0.234 56.089 56.400 -0.128 0.000 0.748 104 E CB 1.264 30.978 29.700 0.024 0.000 1.206 104 E HN 0.452 nan 8.360 nan 0.000 0.428 105 I N 2.478 122.937 120.570 -0.185 0.000 2.396 105 I HA 0.271 4.441 4.170 -0.001 0.000 0.292 105 I C -0.387 175.656 176.117 -0.124 0.000 0.999 105 I CA -0.482 60.786 61.300 -0.053 0.000 1.310 105 I CB 0.381 38.302 38.000 -0.132 0.000 1.404 105 I HN 0.344 nan 8.210 nan 0.000 0.496 106 Y N 2.513 122.869 120.300 0.092 0.000 2.662 106 Y HA 0.513 5.062 4.550 -0.001 0.000 0.335 106 Y C 0.201 176.183 175.900 0.137 0.000 1.066 106 Y CA -1.065 57.086 58.100 0.084 0.000 1.116 106 Y CB 1.888 40.377 38.460 0.048 0.000 1.308 106 Y HN 0.372 nan 8.280 nan 0.000 0.502 107 S N 0.567 116.427 115.700 0.267 0.000 2.461 107 S HA 0.525 4.995 4.470 -0.001 0.000 0.216 107 S C 0.126 174.806 174.600 0.133 0.000 1.201 107 S CA 0.162 58.459 58.200 0.160 0.000 1.171 107 S CB -0.332 62.946 63.200 0.129 0.000 1.169 107 S HN 1.330 nan 8.310 nan 0.000 0.456 108 G N 4.848 113.707 108.800 0.099 0.000 2.557 108 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.292 108 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.292 108 G C 0.421 175.379 174.900 0.097 0.000 1.162 108 G CA 0.466 45.607 45.100 0.068 0.000 0.964 108 G HN 0.622 nan 8.290 nan 0.000 0.541 109 N N 1.192 119.959 118.700 0.112 0.000 2.184 109 N HA 0.109 4.848 4.740 -0.001 0.000 0.206 109 N C 0.500 176.154 175.510 0.239 0.000 1.151 109 N CA 0.431 53.569 53.050 0.146 0.000 0.878 109 N CB 1.020 39.550 38.487 0.072 0.000 1.014 109 N HN 0.616 nan 8.380 nan 0.000 0.512 110 K N 1.442 121.955 120.400 0.187 0.000 2.211 110 K HA 0.265 4.585 4.320 -0.001 0.000 0.275 110 K C -0.133 176.491 176.600 0.039 0.000 1.024 110 K CA -0.500 55.850 56.287 0.105 0.000 0.887 110 K CB 1.242 33.776 32.500 0.057 0.000 1.084 110 K HN -0.135 nan 8.250 nan 0.000 0.463 111 R N 3.611 124.023 120.500 -0.147 0.000 2.543 111 R HA 0.257 4.597 4.340 -0.001 0.000 0.277 111 R C -0.027 176.151 176.300 -0.203 0.000 1.074 111 R CA -0.210 55.646 56.100 -0.408 0.000 1.076 111 R CB 0.499 30.498 30.300 -0.501 0.000 0.993 111 R HN 0.498 nan 8.270 nan 0.000 0.459 112 I N 1.066 121.522 120.570 -0.190 0.000 3.145 112 I HA 0.366 4.536 4.170 -0.001 0.000 0.313 112 I C -0.279 175.745 176.117 -0.154 0.000 1.122 112 I CA -0.805 60.426 61.300 -0.115 0.000 0.987 112 I CB 2.157 40.145 38.000 -0.021 0.000 1.236 112 I HN 0.588 nan 8.210 nan 0.000 0.453 113 E N 3.050 123.156 120.200 -0.156 0.000 2.248 113 E HA 0.432 4.782 4.350 -0.001 0.000 0.267 113 E C -2.442 174.037 176.600 -0.203 0.000 0.877 113 E CA -1.586 54.704 56.400 -0.184 0.000 0.759 113 E CB 2.412 32.004 29.700 -0.180 0.000 1.182 113 E HN 0.329 nan 8.360 nan 0.000 0.418 114 P HA 0.076 nan 4.420 nan 0.000 0.271 114 P C -0.801 176.384 177.300 -0.191 0.000 1.218 114 P CA -0.092 62.921 63.100 -0.144 0.000 0.780 114 P CB 0.685 32.302 31.700 -0.139 0.000 0.901 115 H N 0.953 119.809 119.070 -0.357 0.000 2.671 115 H HA 0.000 4.556 4.556 -0.000 0.000 0.372 115 H C 1.455 176.506 175.328 -0.463 0.000 1.227 115 H CA -0.056 55.699 56.048 -0.488 0.000 1.426 115 H CB 0.057 29.164 29.762 -1.092 0.000 1.480 115 H HN 0.599 nan 8.280 nan 0.000 0.611 116 W N 2.202 123.408 121.300 -0.156 0.000 2.321 116 W HA -0.298 4.362 4.660 -0.000 0.000 0.306 116 W C 1.263 177.793 176.519 0.018 0.000 1.217 116 W CA 1.495 58.819 57.345 -0.034 0.000 1.257 116 W CB -1.455 28.032 29.460 0.046 0.000 1.145 116 W HN 0.805 nan 8.180 nan 0.000 0.509 117 Y N 0.965 120.604 120.300 -1.101 0.000 2.352 117 Y HA -0.020 4.530 4.550 -0.001 0.000 0.292 117 Y C 2.517 178.223 175.900 -0.324 0.000 1.136 117 Y CA 1.671 59.185 58.100 -0.975 0.000 1.227 117 Y CB -1.490 36.138 38.460 -1.386 0.000 0.991 117 Y HN 0.093 nan 8.280 nan 0.000 0.545 118 Q N 1.032 120.549 119.800 -0.472 0.000 2.083 118 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 118 Q C 2.080 178.082 176.000 0.003 0.000 0.969 118 Q CA 1.463 57.170 55.803 -0.159 0.000 0.838 118 Q CB -0.119 28.480 28.738 -0.232 0.000 0.900 118 Q HN 0.557 nan 8.270 nan 0.000 0.436 119 K N 0.625 121.044 120.400 0.032 0.000 2.057 119 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 119 K C 1.614 178.389 176.600 0.290 0.000 1.049 119 K CA 1.402 57.840 56.287 0.251 0.000 0.931 119 K CB 0.001 32.638 32.500 0.228 0.000 0.714 119 K HN 0.147 nan 8.250 nan 0.000 0.440 120 D N 0.737 121.264 120.400 0.213 0.000 2.097 120 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 120 D C 1.887 178.291 176.300 0.172 0.000 0.989 120 D CA 1.410 55.554 54.000 0.241 0.000 0.827 120 D CB -0.295 40.702 40.800 0.329 0.000 0.966 120 D HN 0.189 nan 8.370 nan 0.000 0.456 121 A N 0.606 123.547 122.820 0.202 0.000 1.883 121 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 121 A C 2.556 180.093 177.584 -0.079 0.000 1.186 121 A CA 1.534 53.680 52.037 0.182 0.000 0.624 121 A CB -0.871 18.244 19.000 0.192 0.000 0.822 121 A HN 0.154 nan 8.150 nan 0.000 0.444 122 V N -1.308 118.575 119.914 -0.052 0.000 2.295 122 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 122 V C 2.284 178.155 176.094 -0.371 0.000 1.049 122 V CA 2.174 64.384 62.300 -0.150 0.000 1.024 122 V CB -0.921 30.979 31.823 0.129 0.000 0.648 122 V HN 0.629 nan 8.190 nan 0.000 0.447 123 F N 0.964 120.536 119.950 -0.630 0.000 2.102 123 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 123 F C 2.515 177.984 175.800 -0.552 0.000 1.105 123 F CA 1.929 59.369 58.000 -0.933 0.000 1.239 123 F CB -0.274 38.214 39.000 -0.854 0.000 0.991 123 F HN 0.093 nan 8.300 nan 0.000 0.474 124 E N 0.338 120.240 120.200 -0.497 0.000 2.085 124 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 124 E C 2.459 178.764 176.600 -0.492 0.000 0.994 124 E CA 1.273 57.293 56.400 -0.632 0.000 0.801 124 E CB -0.987 28.051 29.700 -1.103 0.000 0.743 124 E HN 0.539 nan 8.360 nan 0.000 0.453 125 G N 0.987 109.543 108.800 -0.406 0.000 2.404 125 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.215 125 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.215 125 G C 1.802 176.739 174.900 0.062 0.000 1.174 125 G CA 0.519 45.520 45.100 -0.164 0.000 0.780 125 G HN 0.166 nan 8.290 nan 0.000 0.537 126 L N 0.225 121.309 121.223 -0.232 0.000 1.989 126 L HA -0.120 4.220 4.340 -0.001 0.000 0.211 126 L C 3.041 179.844 176.870 -0.111 0.000 1.071 126 L CA 0.776 55.522 54.840 -0.157 0.000 0.749 126 L CB -0.734 40.927 42.059 -0.664 0.000 0.890 126 L HN 0.088 nan 8.230 nan 0.000 0.431 127 V N 0.194 119.849 119.914 -0.431 0.000 2.287 127 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 127 V C 1.901 177.884 176.094 -0.184 0.000 1.053 127 V CA 1.968 64.041 62.300 -0.377 0.000 1.027 127 V CB -0.627 30.807 31.823 -0.648 0.000 0.646 127 V HN 0.530 nan 8.190 nan 0.000 0.447 128 N N -0.948 117.656 118.700 -0.161 0.000 2.398 128 N HA 0.009 4.748 4.740 -0.001 0.000 0.188 128 N C 1.251 176.729 175.510 -0.053 0.000 1.122 128 N CA 0.267 53.269 53.050 -0.079 0.000 0.866 128 N CB 0.379 38.824 38.487 -0.070 0.000 0.970 128 N HN 0.296 nan 8.380 nan 0.000 0.462 129 R N -0.150 120.333 120.500 -0.029 0.000 2.991 129 R HA -0.210 4.130 4.340 -0.001 0.000 0.236 129 R C -0.101 176.048 176.300 -0.252 0.000 0.788 129 R CA 2.088 58.053 56.100 -0.225 0.000 1.764 129 R CB -1.011 28.993 30.300 -0.492 0.000 1.289 129 R HN 0.526 nan 8.270 nan 0.000 0.583 130 R N 0.353 120.767 120.500 -0.143 0.000 2.510 130 R HA 0.664 5.004 4.340 -0.001 0.000 0.287 130 R C -0.967 175.386 176.300 0.088 0.000 1.084 130 R CA -1.027 54.962 56.100 -0.184 0.000 0.934 130 R CB 2.308 32.455 30.300 -0.255 0.000 1.201 130 R HN 0.012 nan 8.270 nan 0.000 0.431 131 R N 2.940 123.603 120.500 0.272 0.000 2.764 131 R HA 0.461 4.801 4.340 -0.001 0.000 0.270 131 R C -0.792 175.714 176.300 0.344 0.000 1.014 131 R CA -1.003 55.280 56.100 0.306 0.000 0.904 131 R CB 2.014 32.488 30.300 0.290 0.000 1.236 131 R HN 0.610 nan 8.270 nan 0.000 0.466 132 I N 3.009 123.741 120.570 0.270 0.000 2.306 132 I HA 0.252 4.422 4.170 -0.001 0.000 0.288 132 I C -0.008 176.225 176.117 0.192 0.000 1.036 132 I CA -0.490 60.927 61.300 0.194 0.000 1.221 132 I CB 0.856 38.952 38.000 0.160 0.000 1.385 132 I HN 0.202 nan 8.210 nan 0.000 0.472 133 L N 6.487 127.812 121.223 0.170 0.000 2.295 133 L HA 0.209 4.549 4.340 -0.001 0.000 0.288 133 L C 0.369 177.274 176.870 0.057 0.000 1.079 133 L CA -0.259 54.686 54.840 0.175 0.000 0.830 133 L CB -0.023 42.120 42.059 0.140 0.000 1.200 133 L HN 0.525 nan 8.230 nan 0.000 0.438 134 N N 5.188 123.885 118.700 -0.004 0.000 2.807 134 N HA 0.401 5.141 4.740 -0.001 0.000 0.259 134 N C -1.294 174.141 175.510 -0.125 0.000 1.149 134 N CA -0.255 52.751 53.050 -0.074 0.000 1.042 134 N CB 0.027 38.456 38.487 -0.098 0.000 1.367 134 N HN 0.343 nan 8.380 nan 0.000 0.516 135 L N 2.634 123.802 121.223 -0.092 0.000 2.370 135 L HA 0.705 5.045 4.340 -0.001 0.000 0.266 135 L C -2.185 174.620 176.870 -0.109 0.000 1.002 135 L CA -2.135 52.630 54.840 -0.125 0.000 0.818 135 L CB 1.444 43.445 42.059 -0.097 0.000 1.325 135 L HN 0.233 nan 8.230 nan 0.000 0.418 136 P HA 0.044 nan 4.420 nan 0.000 0.269 136 P C 0.301 177.553 177.300 -0.079 0.000 1.209 136 P CA -0.107 62.923 63.100 -0.116 0.000 0.776 136 P CB 0.556 32.168 31.700 -0.147 0.000 0.876 137 T N 0.246 114.772 114.554 -0.047 0.000 2.918 137 T HA -0.136 4.214 4.350 -0.001 0.000 0.271 137 T C 1.706 176.396 174.700 -0.016 0.000 1.104 137 T CA 1.982 64.074 62.100 -0.014 0.000 1.114 137 T CB -0.625 68.245 68.868 0.003 0.000 0.855 137 T HN 0.638 nan 8.240 nan 0.000 0.518 138 S N 1.288 116.959 115.700 -0.047 0.000 2.470 138 S HA 0.290 4.760 4.470 -0.001 0.000 0.225 138 S C 2.078 176.645 174.600 -0.055 0.000 1.006 138 S CA 0.305 58.478 58.200 -0.045 0.000 0.934 138 S CB -0.310 62.852 63.200 -0.065 0.000 0.778 138 S HN 0.471 nan 8.310 nan 0.000 0.517 139 A N 1.666 124.434 122.820 -0.086 0.000 2.208 139 A HA 0.419 4.739 4.320 -0.001 0.000 0.202 139 A C 1.532 179.164 177.584 0.079 0.000 1.327 139 A CA 0.425 52.448 52.037 -0.023 0.000 0.930 139 A CB -1.920 17.032 19.000 -0.081 0.000 0.757 139 A HN 1.429 nan 8.150 nan 0.000 0.507 140 G N -0.009 108.819 108.800 0.046 0.000 2.306 140 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.274 140 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.274 140 G C 0.781 175.738 174.900 0.094 0.000 0.890 140 G CA 0.611 45.760 45.100 0.081 0.000 1.298 140 G HN 0.747 nan 8.290 nan 0.000 0.445 141 R N 0.398 120.950 120.500 0.087 0.000 2.193 141 R HA -0.093 4.247 4.340 -0.001 0.000 0.229 141 R C 2.925 179.304 176.300 0.131 0.000 1.110 141 R CA 1.494 57.646 56.100 0.087 0.000 0.988 141 R CB -0.174 30.168 30.300 0.071 0.000 0.871 141 R HN 0.718 nan 8.270 nan 0.000 0.458 142 S N 0.959 116.776 115.700 0.196 0.000 2.399 142 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 142 S C 1.919 176.699 174.600 0.300 0.000 1.022 142 S CA 0.818 59.216 58.200 0.329 0.000 0.983 142 S CB -0.198 63.239 63.200 0.396 0.000 0.803 142 S HN 0.221 nan 8.310 nan 0.000 0.480 143 L N 1.404 122.698 121.223 0.119 0.000 2.109 143 L HA 0.282 4.621 4.340 -0.001 0.000 0.207 143 L C 2.151 178.929 176.870 -0.153 0.000 1.086 143 L CA 1.224 55.900 54.840 -0.273 0.000 0.760 143 L CB -0.572 41.276 42.059 -0.351 0.000 0.910 143 L HN 0.339 nan 8.230 nan 0.000 0.437 144 I N -0.927 119.623 120.570 -0.034 0.000 2.179 144 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 144 I C 2.434 178.545 176.117 -0.010 0.000 1.088 144 I CA 1.300 62.589 61.300 -0.019 0.000 1.357 144 I CB -0.283 37.717 38.000 0.000 0.000 1.051 144 I HN 0.385 nan 8.210 nan 0.000 0.409 145 Q N 0.501 120.334 119.800 0.055 0.000 2.079 145 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 145 Q C 2.450 178.492 176.000 0.071 0.000 0.974 145 Q CA 1.681 57.566 55.803 0.137 0.000 0.840 145 Q CB -0.234 28.674 28.738 0.284 0.000 0.898 145 Q HN 0.565 nan 8.270 nan 0.000 0.430 146 A N 0.774 123.468 122.820 -0.211 0.000 1.902 146 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 146 A C 2.038 179.561 177.584 -0.102 0.000 1.181 146 A CA 1.060 52.688 52.037 -0.683 0.000 0.623 146 A CB -0.624 17.933 19.000 -0.739 0.000 0.818 146 A HN 0.284 nan 8.150 nan 0.000 0.443 147 L N -0.800 120.406 121.223 -0.027 0.000 2.056 147 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 147 L C 2.573 179.630 176.870 0.311 0.000 1.078 147 L CA 0.938 55.890 54.840 0.187 0.000 0.749 147 L CB -0.518 41.644 42.059 0.172 0.000 0.901 147 L HN 0.370 nan 8.230 nan 0.000 0.433 148 L N -0.410 120.901 121.223 0.146 0.000 2.046 148 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 148 L C 2.853 179.860 176.870 0.228 0.000 1.077 148 L CA 1.294 56.189 54.840 0.092 0.000 0.747 148 L CB -0.645 41.377 42.059 -0.061 0.000 0.896 148 L HN 0.240 nan 8.230 nan 0.000 0.432 149 A N -0.641 122.348 122.820 0.281 0.000 1.898 149 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 149 A C 2.399 180.333 177.584 0.582 0.000 1.181 149 A CA 1.131 53.416 52.037 0.413 0.000 0.620 149 A CB -0.427 18.808 19.000 0.392 0.000 0.819 149 A HN 0.188 nan 8.150 nan 0.000 0.442 150 R N -1.037 119.802 120.500 0.565 0.000 2.080 150 R HA -0.187 4.152 4.340 -0.001 0.000 0.236 150 R C 1.950 178.473 176.300 0.371 0.000 1.137 150 R CA 2.174 58.483 56.100 0.349 0.000 0.943 150 R CB -1.289 29.178 30.300 0.279 0.000 0.846 150 R HN 0.668 nan 8.270 nan 0.000 0.431 151 Y N -0.026 120.446 120.300 0.286 0.000 2.097 151 Y HA -0.340 4.210 4.550 -0.001 0.000 0.282 151 Y C 2.263 178.140 175.900 -0.037 0.000 1.152 151 Y CA 2.312 60.357 58.100 -0.093 0.000 1.136 151 Y CB -0.799 37.410 38.460 -0.417 0.000 0.975 151 Y HN 0.202 nan 8.280 nan 0.000 0.498 152 Y N 0.034 120.377 120.300 0.072 0.000 2.145 152 Y HA -0.284 4.266 4.550 -0.001 0.000 0.286 152 Y C 2.525 178.479 175.900 0.090 0.000 1.145 152 Y CA 1.833 59.954 58.100 0.035 0.000 1.148 152 Y CB -0.641 37.801 38.460 -0.030 0.000 0.981 152 Y HN 0.266 nan 8.280 nan 0.000 0.507 153 L N 0.694 122.053 121.223 0.226 0.000 2.013 153 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 153 L C 1.876 178.724 176.870 -0.037 0.000 1.073 153 L CA 2.478 57.415 54.840 0.163 0.000 0.753 153 L CB -0.768 41.439 42.059 0.247 0.000 0.890 153 L HN 0.466 nan 8.230 nan 0.000 0.432 154 E N -0.782 119.363 120.200 -0.092 0.000 2.208 154 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 154 E C 1.413 177.843 176.600 -0.284 0.000 0.988 154 E CA 0.790 57.101 56.400 -0.149 0.000 0.828 154 E CB 0.071 29.723 29.700 -0.080 0.000 0.763 154 E HN 0.620 nan 8.360 nan 0.000 0.478 155 N N -0.666 117.774 118.700 -0.434 0.000 2.250 155 N HA 0.059 4.799 4.740 -0.001 0.000 0.190 155 N C -0.549 174.465 175.510 -0.826 0.000 1.116 155 N CA 0.356 53.044 53.050 -0.604 0.000 0.881 155 N CB 0.768 38.801 38.487 -0.757 0.000 1.006 155 N HN 0.058 nan 8.380 nan 0.000 0.491 156 Y N 0.091 120.058 120.300 -0.554 0.000 2.581 156 Y HA 0.301 4.850 4.550 -0.001 0.000 0.345 156 Y C 1.014 176.709 175.900 -0.341 0.000 1.036 156 Y CA -0.875 56.911 58.100 -0.522 0.000 1.042 156 Y CB 1.422 39.338 38.460 -0.906 0.000 1.289 156 Y HN -0.235 nan 8.280 nan 0.000 0.471 157 E N 0.802 121.015 120.200 0.021 0.000 2.400 157 E HA 0.104 4.454 4.350 -0.001 0.000 0.195 157 E C 1.077 177.759 176.600 0.137 0.000 1.012 157 E CA 0.222 56.656 56.400 0.056 0.000 0.875 157 E CB 0.343 30.064 29.700 0.035 0.000 0.859 157 E HN 0.854 nan 8.360 nan 0.000 0.498 158 G N 1.351 110.310 108.800 0.265 0.000 2.479 158 G HA2 0.055 4.014 3.960 -0.001 0.000 0.275 158 G HA3 0.055 4.014 3.960 -0.001 0.000 0.275 158 G C 0.080 175.129 174.900 0.249 0.000 1.421 158 G CA -0.293 44.949 45.100 0.236 0.000 1.059 158 G HN -0.055 nan 8.290 nan 0.000 0.535 159 K N -1.482 118.956 120.400 0.063 0.000 2.306 159 K HA 0.583 4.903 4.320 -0.001 0.000 0.236 159 K C -1.161 175.531 176.600 0.154 0.000 1.013 159 K CA -0.658 55.665 56.287 0.060 0.000 0.857 159 K CB 2.002 34.361 32.500 -0.236 0.000 1.214 159 K HN 0.232 nan 8.250 nan 0.000 0.449 160 I N 1.719 122.424 120.570 0.225 0.000 2.406 160 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 160 I C -0.773 175.398 176.117 0.091 0.000 0.999 160 I CA -0.462 60.903 61.300 0.109 0.000 1.124 160 I CB 1.481 39.528 38.000 0.078 0.000 1.289 160 I HN 0.278 nan 8.210 nan 0.000 0.441 161 L N 7.357 128.456 121.223 -0.206 0.000 2.296 161 L HA 0.627 4.967 4.340 -0.001 0.000 0.286 161 L C -1.048 175.656 176.870 -0.277 0.000 1.023 161 L CA -0.521 53.997 54.840 -0.537 0.000 0.812 161 L CB 1.041 42.362 42.059 -1.230 0.000 1.223 161 L HN 0.581 nan 8.230 nan 0.000 0.421 162 I N 6.133 126.575 120.570 -0.214 0.000 2.418 162 I HA 0.380 4.550 4.170 -0.001 0.000 0.287 162 I C -0.375 175.625 176.117 -0.195 0.000 1.008 162 I CA -0.460 60.745 61.300 -0.158 0.000 1.104 162 I CB 2.049 39.957 38.000 -0.154 0.000 1.264 162 I HN 0.455 nan 8.210 nan 0.000 0.438 163 I N 7.149 127.591 120.570 -0.213 0.000 2.321 163 I HA 0.410 4.579 4.170 -0.001 0.000 0.291 163 I C -0.028 175.977 176.117 -0.187 0.000 0.998 163 I CA -0.845 60.272 61.300 -0.305 0.000 1.227 163 I CB 1.595 39.219 38.000 -0.626 0.000 1.368 163 I HN 0.323 nan 8.210 nan 0.000 0.466 164 V N 4.386 124.216 119.914 -0.140 0.000 2.919 164 V HA 0.554 4.673 4.120 -0.001 0.000 0.316 164 V C -2.067 174.024 176.094 -0.005 0.000 1.077 164 V CA -1.582 60.684 62.300 -0.058 0.000 0.977 164 V CB 1.489 33.279 31.823 -0.056 0.000 1.039 164 V HN 0.498 nan 8.190 nan 0.000 0.441 165 P HA -0.007 nan 4.420 nan 0.000 0.220 165 P C 0.575 177.906 177.300 0.053 0.000 1.148 165 P CA 1.801 64.942 63.100 0.068 0.000 0.803 165 P CB 0.011 31.736 31.700 0.042 0.000 0.782 166 T N -6.421 108.148 114.554 0.024 0.000 2.864 166 T HA 0.361 4.710 4.350 -0.001 0.000 0.299 166 T C 0.921 175.623 174.700 0.002 0.000 1.166 166 T CA -0.426 61.685 62.100 0.019 0.000 1.007 166 T CB 1.109 69.987 68.868 0.016 0.000 1.219 166 T HN -0.321 nan 8.240 nan 0.000 0.506 167 T N 1.054 115.609 114.554 0.002 0.000 2.788 167 T HA 0.004 4.354 4.350 -0.001 0.000 0.268 167 T C 2.313 177.007 174.700 -0.011 0.000 1.044 167 T CA 1.663 63.759 62.100 -0.007 0.000 1.139 167 T CB -0.795 68.071 68.868 -0.003 0.000 0.867 167 T HN 0.834 nan 8.240 nan 0.000 0.454 168 A N 1.036 123.852 122.820 -0.006 0.000 1.972 168 A HA 0.046 4.366 4.320 -0.001 0.000 0.219 168 A C 2.177 179.754 177.584 -0.011 0.000 1.169 168 A CA 1.103 53.136 52.037 -0.007 0.000 0.635 168 A CB -0.677 18.323 19.000 -0.001 0.000 0.810 168 A HN 0.501 nan 8.150 nan 0.000 0.446 169 L N -1.134 120.082 121.223 -0.012 0.000 2.395 169 L HA -0.069 4.270 4.340 -0.001 0.000 0.218 169 L C 2.566 179.411 176.870 -0.043 0.000 1.130 169 L CA 1.115 55.944 54.840 -0.018 0.000 0.826 169 L CB -0.518 41.535 42.059 -0.010 0.000 0.941 169 L HN 0.302 nan 8.230 nan 0.000 0.451 170 T N -0.911 113.616 114.554 -0.046 0.000 2.737 170 T HA -0.164 4.186 4.350 -0.001 0.000 0.265 170 T C 1.932 176.590 174.700 -0.069 0.000 1.038 170 T CA 1.996 64.054 62.100 -0.069 0.000 1.144 170 T CB -0.082 68.756 68.868 -0.051 0.000 0.866 170 T HN 0.303 nan 8.240 nan 0.000 0.434 171 T N 1.656 116.186 114.554 -0.040 0.000 2.777 171 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 171 T C 2.039 176.729 174.700 -0.018 0.000 1.040 171 T CA 1.153 63.239 62.100 -0.023 0.000 1.141 171 T CB -0.229 68.629 68.868 -0.015 0.000 0.868 171 T HN 0.417 nan 8.240 nan 0.000 0.444 172 Q N 0.038 119.824 119.800 -0.024 0.000 2.084 172 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 172 Q C 2.302 178.282 176.000 -0.034 0.000 0.978 172 Q CA 1.388 57.182 55.803 -0.016 0.000 0.844 172 Q CB -0.185 28.548 28.738 -0.007 0.000 0.898 172 Q HN 0.375 nan 8.270 nan 0.000 0.426 173 M N 0.216 119.766 119.600 -0.083 0.000 2.117 173 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 173 M C 1.913 178.036 176.300 -0.294 0.000 1.065 173 M CA 1.955 57.150 55.300 -0.176 0.000 1.114 173 M CB -0.420 32.013 32.600 -0.277 0.000 1.361 173 M HN 0.261 nan 8.290 nan 0.000 0.408 174 A N -0.311 122.367 122.820 -0.238 0.000 1.902 174 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 174 A C 1.869 179.418 177.584 -0.058 0.000 1.181 174 A CA 2.111 54.035 52.037 -0.190 0.000 0.623 174 A CB -1.070 17.905 19.000 -0.041 0.000 0.818 174 A HN 0.556 nan 8.150 nan 0.000 0.443 175 D N 0.275 120.694 120.400 0.032 0.000 2.117 175 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 175 D C 1.372 177.664 176.300 -0.014 0.000 0.982 175 D CA 1.293 55.331 54.000 0.063 0.000 0.828 175 D CB -0.386 40.455 40.800 0.068 0.000 0.967 175 D HN 0.380 nan 8.370 nan 0.000 0.464 176 D N -0.010 120.378 120.400 -0.020 0.000 2.084 176 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 176 D C 1.981 178.228 176.300 -0.089 0.000 0.990 176 D CA 0.583 54.504 54.000 -0.133 0.000 0.826 176 D CB -0.472 40.331 40.800 0.005 0.000 0.971 176 D HN 0.147 nan 8.370 nan 0.000 0.453 177 F N 0.918 120.831 119.950 -0.061 0.000 2.120 177 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 177 F C 2.511 178.393 175.800 0.137 0.000 1.095 177 F CA 0.469 58.558 58.000 0.148 0.000 1.249 177 F CB -0.924 38.063 39.000 -0.022 0.000 0.995 177 F HN -0.137 nan 8.300 nan 0.000 0.480 178 V N -0.562 119.433 119.914 0.135 0.000 2.591 178 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 178 V C 1.997 178.098 176.094 0.012 0.000 1.053 178 V CA 1.814 64.120 62.300 0.009 0.000 1.068 178 V CB -0.572 31.089 31.823 -0.269 0.000 0.689 178 V HN 0.193 nan 8.190 nan 0.000 0.462 179 D N -0.459 119.909 120.400 -0.053 0.000 2.144 179 D HA -0.191 4.448 4.640 -0.001 0.000 0.200 179 D C 1.960 178.264 176.300 0.007 0.000 0.978 179 D CA 1.480 55.432 54.000 -0.079 0.000 0.833 179 D CB -0.227 40.465 40.800 -0.180 0.000 0.961 179 D HN 0.588 nan 8.370 nan 0.000 0.470 180 Y N 0.037 120.405 120.300 0.112 0.000 2.352 180 Y HA 0.003 4.553 4.550 -0.001 0.000 0.292 180 Y C 1.012 176.989 175.900 0.127 0.000 1.136 180 Y CA 0.885 59.052 58.100 0.113 0.000 1.227 180 Y CB 0.170 38.669 38.460 0.064 0.000 0.991 180 Y HN -0.140 nan 8.280 nan 0.000 0.545 181 R N -1.240 119.394 120.500 0.224 0.000 3.822 181 R HA -0.206 4.134 4.340 -0.001 0.000 0.366 181 R C 0.481 176.824 176.300 0.072 0.000 1.137 181 R CA 0.520 56.684 56.100 0.106 0.000 0.933 181 R CB -2.271 28.054 30.300 0.040 0.000 1.522 181 R HN 0.360 nan 8.270 nan 0.000 0.519 182 L N -0.649 120.639 121.223 0.109 0.000 2.446 182 L HA 0.234 4.573 4.340 -0.001 0.000 0.219 182 L C 0.379 177.009 176.870 -0.401 0.000 1.116 182 L CA 0.899 55.670 54.840 -0.115 0.000 0.844 182 L CB 0.143 42.166 42.059 -0.059 0.000 0.970 182 L HN -0.015 nan 8.230 nan 0.000 0.457 183 F N -1.640 118.348 119.950 0.064 0.000 2.643 183 F HA 0.398 4.925 4.527 -0.000 0.000 0.314 183 F C 0.189 176.002 175.800 0.022 0.000 1.096 183 F CA -0.998 57.048 58.000 0.078 0.000 0.953 183 F CB 1.723 40.828 39.000 0.176 0.000 1.345 183 F HN -0.301 nan 8.300 nan 0.000 0.468 184 S N -1.603 114.223 115.700 0.210 0.000 2.648 184 S HA 0.425 4.895 4.470 -0.001 0.000 0.305 184 S C 0.188 174.831 174.600 0.071 0.000 1.094 184 S CA -0.521 57.733 58.200 0.090 0.000 0.983 184 S CB 1.376 64.627 63.200 0.085 0.000 1.101 184 S HN 0.741 nan 8.310 nan 0.000 0.514 185 H N 1.078 120.210 119.070 0.103 0.000 2.387 185 H HA 0.042 4.598 4.556 -0.001 0.000 0.299 185 H C 2.297 177.664 175.328 0.065 0.000 1.090 185 H CA 1.890 57.980 56.048 0.071 0.000 1.332 185 H CB -0.252 29.529 29.762 0.033 0.000 1.386 185 H HN 0.805 nan 8.280 nan 0.000 0.516 186 A N 0.323 123.247 122.820 0.175 0.000 2.125 186 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 186 A C 1.978 179.636 177.584 0.122 0.000 1.156 186 A CA 1.405 53.514 52.037 0.120 0.000 0.671 186 A CB -0.464 18.590 19.000 0.090 0.000 0.794 186 A HN 0.390 nan 8.150 nan 0.000 0.459 187 M N -1.021 118.670 119.600 0.151 0.000 2.502 187 M HA 0.293 4.773 4.480 -0.001 0.000 0.243 187 M C -0.500 175.897 176.300 0.161 0.000 1.130 187 M CA 0.650 56.060 55.300 0.184 0.000 1.055 187 M CB 0.274 33.046 32.600 0.287 0.000 1.457 187 M HN 0.181 nan 8.290 nan 0.000 0.488 188 I N 0.876 121.516 120.570 0.116 0.000 2.439 188 I HA 0.266 4.436 4.170 -0.001 0.000 0.283 188 I C -0.298 175.856 176.117 0.062 0.000 1.023 188 I CA -0.619 60.712 61.300 0.052 0.000 1.100 188 I CB 1.554 39.538 38.000 -0.025 0.000 1.238 188 I HN -0.032 nan 8.210 nan 0.000 0.445 189 K N 7.293 127.728 120.400 0.059 0.000 2.234 189 K HA 0.420 4.740 4.320 -0.001 0.000 0.277 189 K C -0.746 175.883 176.600 0.047 0.000 1.038 189 K CA -0.620 55.708 56.287 0.068 0.000 0.888 189 K CB 0.934 33.496 32.500 0.104 0.000 1.091 189 K HN 0.489 nan 8.250 nan 0.000 0.467 190 K N 5.946 126.365 120.400 0.031 0.000 2.211 190 K HA 0.304 4.624 4.320 -0.001 0.000 0.275 190 K C 0.138 176.754 176.600 0.027 0.000 1.024 190 K CA -0.568 55.724 56.287 0.009 0.000 0.887 190 K CB 0.920 33.415 32.500 -0.009 0.000 1.084 190 K HN 0.576 nan 8.250 nan 0.000 0.463 191 I N -1.405 119.179 120.570 0.024 0.000 2.822 191 I HA 0.754 4.924 4.170 -0.001 0.000 0.312 191 I C 0.509 176.618 176.117 -0.012 0.000 1.011 191 I CA -0.398 60.913 61.300 0.017 0.000 1.105 191 I CB 1.637 39.647 38.000 0.017 0.000 1.291 191 I HN 0.767 nan 8.210 nan 0.000 0.474 192 G N 2.711 111.499 108.800 -0.021 0.000 2.484 192 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.225 192 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.225 192 G C 0.421 175.317 174.900 -0.008 0.000 1.250 192 G CA 0.019 45.105 45.100 -0.023 0.000 0.926 192 G HN 1.261 nan 8.290 nan 0.000 0.581 193 G N 0.171 108.967 108.800 -0.007 0.000 2.604 193 G HA2 0.301 4.261 3.960 -0.001 0.000 0.216 193 G HA3 0.301 4.261 3.960 -0.001 0.000 0.216 193 G C 1.726 176.624 174.900 -0.003 0.000 1.265 193 G CA 1.909 47.007 45.100 -0.002 0.000 0.804 193 G HN 1.999 nan 8.290 nan 0.000 0.579 194 G N 0.539 109.335 108.800 -0.007 0.000 3.332 194 G HA2 0.403 4.362 3.960 -0.001 0.000 0.242 194 G HA3 0.403 4.362 3.960 -0.001 0.000 0.242 194 G C 0.685 175.577 174.900 -0.013 0.000 1.276 194 G CA 0.535 45.629 45.100 -0.012 0.000 0.988 194 G HN 0.702 nan 8.290 nan 0.000 0.517 195 A N 0.823 123.640 122.820 -0.005 0.000 2.594 195 A HA 0.499 4.818 4.320 -0.001 0.000 0.291 195 A C 1.178 178.760 177.584 -0.004 0.000 1.374 195 A CA 0.342 52.381 52.037 0.003 0.000 1.025 195 A CB -0.763 18.248 19.000 0.019 0.000 1.072 195 A HN 0.914 nan 8.150 nan 0.000 0.555 196 S N 0.784 116.473 115.700 -0.018 0.000 3.556 196 S HA -0.152 4.318 4.470 -0.001 0.000 0.765 196 S C 1.055 175.614 174.600 -0.068 0.000 1.989 196 S CA 0.858 59.030 58.200 -0.046 0.000 1.958 196 S CB -0.108 63.061 63.200 -0.052 0.000 0.321 196 S HN 0.914 nan 8.310 nan 0.000 1.019 197 K N 1.681 122.020 120.400 -0.101 0.000 3.063 197 K HA 0.152 4.471 4.320 -0.001 0.000 0.353 197 K C 1.074 177.597 176.600 -0.128 0.000 1.008 197 K CA -0.027 56.201 56.287 -0.097 0.000 1.228 197 K CB -0.434 32.001 32.500 -0.109 0.000 1.165 197 K HN 0.677 nan 8.250 nan 0.000 0.495 198 D N 1.294 121.608 120.400 -0.143 0.000 2.378 198 D HA -0.087 4.552 4.640 -0.001 0.000 0.227 198 D C 0.972 176.983 176.300 -0.482 0.000 1.012 198 D CA 0.465 54.339 54.000 -0.209 0.000 0.905 198 D CB -0.003 40.732 40.800 -0.109 0.000 0.895 198 D HN 0.277 nan 8.370 nan 0.000 0.532 199 D N 1.007 121.209 120.400 -0.330 0.000 2.221 199 D HA -0.094 4.546 4.640 -0.001 0.000 0.204 199 D C 1.494 177.573 176.300 -0.368 0.000 0.982 199 D CA 0.717 54.532 54.000 -0.308 0.000 0.857 199 D CB 0.391 41.085 40.800 -0.176 0.000 0.934 199 D HN 0.258 nan 8.370 nan 0.000 0.475 200 K N -0.635 119.533 120.400 -0.387 0.000 2.910 200 K HA -0.140 4.180 4.320 -0.001 0.000 0.339 200 K C 0.541 177.069 176.600 -0.119 0.000 1.031 200 K CA 0.454 56.638 56.287 -0.171 0.000 1.014 200 K CB -0.064 32.466 32.500 0.051 0.000 0.869 200 K HN 0.232 nan 8.250 nan 0.000 0.531 201 Y N -1.731 118.586 120.300 0.028 0.000 4.668 201 Y HA -0.278 4.272 4.550 -0.001 0.000 0.234 201 Y C -0.017 175.904 175.900 0.034 0.000 1.056 201 Y CA 0.559 58.675 58.100 0.028 0.000 2.025 201 Y CB -1.985 36.487 38.460 0.019 0.000 1.613 201 Y HN 0.412 nan 8.280 nan 0.000 0.653 202 K N 0.440 120.939 120.400 0.165 0.000 2.319 202 K HA 0.344 4.664 4.320 -0.001 0.000 0.237 202 K C 0.120 176.785 176.600 0.108 0.000 1.113 202 K CA -0.485 55.867 56.287 0.108 0.000 1.072 202 K CB 0.262 32.805 32.500 0.072 0.000 1.734 202 K HN 0.129 nan 8.250 nan 0.000 0.429 203 N N 1.991 120.754 118.700 0.106 0.000 2.449 203 N HA -0.088 4.652 4.740 -0.001 0.000 0.191 203 N C 0.003 175.546 175.510 0.055 0.000 1.161 203 N CA 0.559 53.663 53.050 0.090 0.000 0.863 203 N CB 0.317 38.857 38.487 0.087 0.000 0.980 203 N HN 0.685 nan 8.380 nan 0.000 0.458 204 D N -0.232 120.203 120.400 0.058 0.000 2.360 204 D HA 0.034 4.673 4.640 -0.001 0.000 0.210 204 D C 0.472 176.806 176.300 0.057 0.000 1.047 204 D CA -0.188 53.839 54.000 0.045 0.000 0.854 204 D CB 0.014 40.841 40.800 0.046 0.000 0.936 204 D HN -0.079 nan 8.370 nan 0.000 0.514 205 A N 2.741 125.605 122.820 0.073 0.000 2.492 205 A HA 0.276 4.595 4.320 -0.001 0.000 0.254 205 A C -1.038 176.604 177.584 0.098 0.000 1.091 205 A CA -0.916 51.178 52.037 0.095 0.000 0.768 205 A CB 0.598 19.658 19.000 0.100 0.000 1.028 205 A HN 0.016 nan 8.150 nan 0.000 0.498 206 P HA -0.043 nan 4.420 nan 0.000 0.221 206 P C 0.196 177.600 177.300 0.173 0.000 1.150 206 P CA 0.935 64.129 63.100 0.157 0.000 0.800 206 P CB 0.016 31.849 31.700 0.221 0.000 0.787 207 V N 1.325 121.330 119.914 0.151 0.000 2.398 207 V HA 0.246 4.366 4.120 -0.001 0.000 0.286 207 V C 0.190 176.324 176.094 0.066 0.000 1.026 207 V CA -0.703 61.647 62.300 0.083 0.000 0.868 207 V CB 2.169 33.961 31.823 -0.051 0.000 0.982 207 V HN -0.245 nan 8.190 nan 0.000 0.443 208 V N 5.596 125.562 119.914 0.086 0.000 2.487 208 V HA 0.544 4.664 4.120 -0.001 0.000 0.298 208 V C -0.349 175.729 176.094 -0.027 0.000 1.028 208 V CA -0.544 61.813 62.300 0.095 0.000 0.860 208 V CB 1.987 33.971 31.823 0.269 0.000 0.991 208 V HN 0.612 nan 8.190 nan 0.000 0.427 209 V N 3.799 123.685 119.914 -0.047 0.000 2.540 209 V HA 1.000 5.120 4.120 -0.001 0.000 0.302 209 V C 0.487 176.538 176.094 -0.072 0.000 1.035 209 V CA 0.081 62.315 62.300 -0.110 0.000 0.873 209 V CB 1.461 33.177 31.823 -0.178 0.000 0.992 209 V HN 1.063 nan 8.190 nan 0.000 0.428 210 G N 2.421 111.162 108.800 -0.098 0.000 2.606 210 G HA2 0.723 4.683 3.960 -0.001 0.000 0.300 210 G HA3 0.723 4.683 3.960 -0.001 0.000 0.300 210 G C -0.623 174.209 174.900 -0.114 0.000 1.360 210 G CA 0.088 45.139 45.100 -0.082 0.000 0.783 210 G HN 0.778 nan 8.290 nan 0.000 0.484 211 T N -2.979 111.530 114.554 -0.075 0.000 2.948 211 T HA 0.366 4.716 4.350 -0.001 0.000 0.285 211 T C 0.677 175.359 174.700 -0.030 0.000 1.019 211 T CA -0.498 61.574 62.100 -0.047 0.000 1.013 211 T CB 1.887 70.771 68.868 0.027 0.000 1.117 211 T HN 0.516 nan 8.240 nan 0.000 0.533 212 W N 0.766 122.084 121.300 0.030 0.000 2.338 212 W HA -0.115 4.545 4.660 -0.001 0.000 0.304 212 W C 3.004 179.541 176.519 0.032 0.000 1.212 212 W CA 1.362 58.733 57.345 0.044 0.000 1.264 212 W CB -0.136 29.349 29.460 0.041 0.000 1.142 212 W HN 0.923 nan 8.180 nan 0.000 0.512 213 Q N -1.030 118.923 119.800 0.255 0.000 2.170 213 Q HA -0.153 4.187 4.340 -0.001 0.000 0.203 213 Q C 1.624 177.675 176.000 0.086 0.000 0.976 213 Q CA 2.074 57.966 55.803 0.148 0.000 0.858 213 Q CB -0.851 27.945 28.738 0.096 0.000 0.907 213 Q HN 0.079 nan 8.270 nan 0.000 0.433 214 T N 0.612 115.195 114.554 0.048 0.000 2.770 214 T HA -0.026 4.324 4.350 -0.001 0.000 0.258 214 T C 1.996 176.666 174.700 -0.051 0.000 1.039 214 T CA 1.109 63.195 62.100 -0.022 0.000 1.143 214 T CB -0.225 68.611 68.868 -0.052 0.000 0.866 214 T HN 0.122 nan 8.240 nan 0.000 0.428 215 V N 1.689 121.594 119.914 -0.016 0.000 2.324 215 V HA -0.172 3.948 4.120 -0.001 0.000 0.250 215 V C 2.641 178.864 176.094 0.216 0.000 1.060 215 V CA 1.468 63.785 62.300 0.029 0.000 1.042 215 V CB -0.712 31.140 31.823 0.048 0.000 0.650 215 V HN 0.305 nan 8.190 nan 0.000 0.450 216 V N -0.364 119.701 119.914 0.252 0.000 2.720 216 V HA -0.217 3.903 4.120 -0.001 0.000 0.256 216 V C 1.959 178.149 176.094 0.159 0.000 1.082 216 V CA 1.664 64.117 62.300 0.256 0.000 1.101 216 V CB -0.720 31.237 31.823 0.224 0.000 0.693 216 V HN 0.583 nan 8.190 nan 0.000 0.479 217 K N -0.359 120.083 120.400 0.070 0.000 2.504 217 K HA 0.127 4.447 4.320 -0.001 0.000 0.199 217 K C 0.447 177.014 176.600 -0.054 0.000 1.028 217 K CA -0.105 56.187 56.287 0.008 0.000 1.164 217 K CB 0.164 32.647 32.500 -0.028 0.000 0.877 217 K HN 0.361 nan 8.250 nan 0.000 0.508 218 Q N 1.247 121.023 119.800 -0.039 0.000 2.235 218 Q HA 0.229 4.568 4.340 -0.001 0.000 0.256 218 Q C -2.454 173.627 176.000 0.134 0.000 0.951 218 Q CA -2.400 53.285 55.803 -0.197 0.000 0.890 218 Q CB 1.040 29.323 28.738 -0.757 0.000 1.279 218 Q HN -0.035 nan 8.270 nan 0.000 0.444 219 P HA -0.004 nan 4.420 nan 0.000 0.269 219 P C -0.376 177.181 177.300 0.428 0.000 1.209 219 P CA -0.077 63.153 63.100 0.217 0.000 0.776 219 P CB 0.922 32.713 31.700 0.152 0.000 0.876 220 K N 1.969 122.583 120.400 0.357 0.000 2.089 220 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 220 K C 1.919 178.790 176.600 0.451 0.000 1.048 220 K CA 1.874 58.397 56.287 0.394 0.000 0.926 220 K CB -0.443 32.175 32.500 0.197 0.000 0.714 220 K HN 0.602 nan 8.250 nan 0.000 0.448 221 E N -0.580 119.806 120.200 0.309 0.000 2.204 221 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 221 E C 1.906 178.663 176.600 0.261 0.000 0.990 221 E CA 0.998 57.542 56.400 0.240 0.000 0.821 221 E CB -0.655 29.140 29.700 0.159 0.000 0.750 221 E HN 0.519 nan 8.360 nan 0.000 0.477 222 W N 1.345 122.702 121.300 0.095 0.000 2.392 222 W HA -0.108 4.552 4.660 -0.000 0.000 0.279 222 W C 1.275 177.750 176.519 -0.073 0.000 1.225 222 W CA 1.198 58.507 57.345 -0.060 0.000 1.233 222 W CB -0.289 29.056 29.460 -0.191 0.000 1.122 222 W HN -0.050 nan 8.180 nan 0.000 0.561 223 F N 0.057 120.163 119.950 0.261 0.000 2.748 223 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 223 F C 2.397 178.244 175.800 0.078 0.000 1.154 223 F CA 1.185 59.309 58.000 0.207 0.000 1.446 223 F CB -0.800 38.350 39.000 0.251 0.000 1.112 223 F HN -0.274 nan 8.300 nan 0.000 0.584 224 S N 0.058 115.834 115.700 0.126 0.000 2.447 224 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 224 S C 2.023 176.567 174.600 -0.094 0.000 1.006 224 S CA 1.063 59.292 58.200 0.049 0.000 0.957 224 S CB -0.461 62.766 63.200 0.046 0.000 0.773 224 S HN 0.616 nan 8.310 nan 0.000 0.507 225 Q N 0.016 119.609 119.800 -0.346 0.000 2.488 225 Q HA 0.065 4.404 4.340 -0.001 0.000 0.211 225 Q C -0.374 175.238 176.000 -0.646 0.000 0.967 225 Q CA 0.505 55.982 55.803 -0.545 0.000 0.926 225 Q CB -0.378 27.872 28.738 -0.813 0.000 0.992 225 Q HN 0.435 nan 8.270 nan 0.000 0.506 226 F N 0.412 120.252 119.950 -0.183 0.000 2.404 226 F HA 0.465 4.992 4.527 -0.001 0.000 0.345 226 F C 1.317 177.026 175.800 -0.151 0.000 1.110 226 F CA -0.517 57.372 58.000 -0.184 0.000 1.130 226 F CB 1.618 40.486 39.000 -0.219 0.000 1.129 226 F HN -0.017 nan 8.300 nan 0.000 0.500 227 G N 2.890 111.654 108.800 -0.059 0.000 2.762 227 G HA2 0.155 4.115 3.960 -0.001 0.000 0.209 227 G HA3 0.155 4.115 3.960 -0.001 0.000 0.209 227 G C -0.056 174.593 174.900 -0.418 0.000 1.134 227 G CA 0.005 45.009 45.100 -0.160 0.000 0.781 227 G HN 0.518 nan 8.290 nan 0.000 0.528 228 M N 0.728 120.010 119.600 -0.530 0.000 2.433 228 M HA 0.684 5.163 4.480 -0.001 0.000 0.290 228 M C -2.092 174.088 176.300 -0.199 0.000 1.173 228 M CA -0.855 54.216 55.300 -0.382 0.000 0.905 228 M CB 2.646 34.898 32.600 -0.580 0.000 1.692 228 M HN 0.011 nan 8.290 nan 0.000 0.462 229 M N 5.207 124.726 119.600 -0.135 0.000 2.378 229 M HA 0.557 5.036 4.480 -0.001 0.000 0.289 229 M C -2.466 173.856 176.300 0.037 0.000 1.136 229 M CA -0.186 55.053 55.300 -0.102 0.000 0.917 229 M CB 2.495 35.015 32.600 -0.133 0.000 1.669 229 M HN 0.960 nan 8.290 nan 0.000 0.461 230 M N 3.658 123.296 119.600 0.064 0.000 2.457 230 M HA 0.409 4.889 4.480 -0.001 0.000 0.300 230 M C -0.944 175.403 176.300 0.078 0.000 1.141 230 M CA -0.674 54.721 55.300 0.158 0.000 0.901 230 M CB 2.499 35.206 32.600 0.178 0.000 1.687 230 M HN 0.668 nan 8.290 nan 0.000 0.449 231 N N 1.601 120.347 118.700 0.078 0.000 2.540 231 N HA 0.239 4.979 4.740 -0.001 0.000 0.275 231 N C -1.969 173.526 175.510 -0.026 0.000 1.053 231 N CA -0.418 52.645 53.050 0.021 0.000 0.876 231 N CB 1.142 39.743 38.487 0.190 0.000 1.284 231 N HN 0.599 nan 8.380 nan 0.000 0.518 232 D N 2.093 122.494 120.400 0.002 0.000 2.348 232 D HA 0.196 4.836 4.640 -0.001 0.000 0.253 232 D C -0.502 175.810 176.300 0.019 0.000 1.161 232 D CA 0.738 54.747 54.000 0.015 0.000 0.876 232 D CB 0.479 41.296 40.800 0.028 0.000 1.160 232 D HN 0.402 nan 8.370 nan 0.000 0.459 233 E N 2.272 122.486 120.200 0.023 0.000 2.372 233 E HA -0.186 4.164 4.350 -0.001 0.000 0.254 233 E C 1.182 177.728 176.600 -0.089 0.000 1.102 233 E CA 0.665 57.051 56.400 -0.023 0.000 0.740 233 E CB -2.235 27.415 29.700 -0.084 0.000 1.292 233 E HN 0.687 nan 8.360 nan 0.000 0.394 234 C N -1.850 117.445 119.300 -0.008 0.000 2.430 234 C HA -0.099 4.360 4.460 -0.001 0.000 0.288 234 C C 2.153 177.229 174.990 0.143 0.000 1.448 234 C CA 1.023 60.072 59.018 0.053 0.000 1.784 234 C CB -1.682 25.878 27.740 -0.301 0.000 1.776 234 C HN 0.678 nan 8.230 nan 0.000 0.547 235 H N 0.198 119.283 119.070 0.026 0.000 2.546 235 H HA 0.226 4.781 4.556 -0.001 0.000 0.277 235 H C 1.604 176.937 175.328 0.008 0.000 1.004 235 H CA 0.827 56.831 56.048 -0.073 0.000 1.231 235 H CB -0.516 29.169 29.762 -0.127 0.000 1.382 235 H HN 0.435 nan 8.280 nan 0.000 0.580 236 L N 0.248 121.270 121.223 -0.336 0.000 2.567 236 L HA 0.338 4.678 4.340 -0.001 0.000 0.225 236 L C 1.170 178.004 176.870 -0.059 0.000 1.119 236 L CA -0.119 54.608 54.840 -0.188 0.000 0.871 236 L CB -0.046 41.877 42.059 -0.228 0.000 1.036 236 L HN 0.351 nan 8.230 nan 0.000 0.459 237 A N 0.623 123.451 122.820 0.014 0.000 2.425 237 A HA 0.413 4.733 4.320 -0.001 0.000 0.249 237 A C 0.593 178.078 177.584 -0.164 0.000 1.084 237 A CA -0.071 51.811 52.037 -0.258 0.000 0.781 237 A CB 0.097 19.030 19.000 -0.111 0.000 1.019 237 A HN 0.292 nan 8.150 nan 0.000 0.490 238 T N -0.530 113.788 114.554 -0.394 0.000 2.927 238 T HA 0.524 4.874 4.350 -0.001 0.000 0.281 238 T C 1.286 175.813 174.700 -0.288 0.000 0.998 238 T CA -0.043 61.932 62.100 -0.209 0.000 1.019 238 T CB 1.461 70.226 68.868 -0.172 0.000 1.061 238 T HN 0.914 nan 8.240 nan 0.000 0.518 239 G N 0.060 108.773 108.800 -0.145 0.000 2.443 239 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.219 239 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.219 239 G C 1.344 176.158 174.900 -0.143 0.000 1.131 239 G CA 0.693 45.707 45.100 -0.144 0.000 0.775 239 G HN 0.827 nan 8.290 nan 0.000 0.547 240 K N 0.401 120.724 120.400 -0.128 0.000 2.057 240 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 240 K C 2.701 179.209 176.600 -0.154 0.000 1.050 240 K CA 1.372 57.591 56.287 -0.114 0.000 0.935 240 K CB -0.163 32.288 32.500 -0.083 0.000 0.715 240 K HN 0.246 nan 8.250 nan 0.000 0.439 241 S N 1.126 116.666 115.700 -0.267 0.000 2.348 241 S HA -0.123 4.346 4.470 -0.001 0.000 0.221 241 S C 1.910 176.350 174.600 -0.267 0.000 1.033 241 S CA 1.463 59.466 58.200 -0.328 0.000 1.010 241 S CB -0.280 62.396 63.200 -0.873 0.000 0.891 241 S HN 0.261 nan 8.310 nan 0.000 0.442 242 I N 2.008 122.334 120.570 -0.407 0.000 2.091 242 I HA -0.242 3.928 4.170 -0.001 0.000 0.239 242 I C 2.645 178.678 176.117 -0.140 0.000 1.061 242 I CA 1.637 62.796 61.300 -0.235 0.000 1.317 242 I CB -0.654 37.146 38.000 -0.334 0.000 1.031 242 I HN 0.366 nan 8.210 nan 0.000 0.401 243 S N -0.806 114.813 115.700 -0.134 0.000 2.469 243 S HA -0.160 4.309 4.470 -0.001 0.000 0.238 243 S C 1.993 176.552 174.600 -0.068 0.000 0.998 243 S CA 1.341 59.492 58.200 -0.082 0.000 0.957 243 S CB -0.386 62.773 63.200 -0.068 0.000 0.764 243 S HN 0.414 nan 8.310 nan 0.000 0.514 244 S N 1.630 117.289 115.700 -0.070 0.000 2.414 244 S HA 0.135 4.604 4.470 -0.001 0.000 0.227 244 S C 1.641 176.184 174.600 -0.093 0.000 1.022 244 S CA 0.903 59.074 58.200 -0.048 0.000 0.958 244 S CB -0.438 62.756 63.200 -0.009 0.000 0.797 244 S HN 0.799 nan 8.310 nan 0.000 0.493 245 I N -2.141 118.342 120.570 -0.144 0.000 4.227 245 I HA 0.402 4.572 4.170 -0.001 0.000 0.334 245 I C 1.726 177.617 176.117 -0.378 0.000 1.341 245 I CA -0.112 60.920 61.300 -0.446 0.000 1.123 245 I CB -0.158 37.470 38.000 -0.621 0.000 1.097 245 I HN 0.153 nan 8.210 nan 0.000 0.399 246 I N 1.449 121.912 120.570 -0.178 0.000 2.208 246 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 246 I C 2.254 178.347 176.117 -0.040 0.000 1.097 246 I CA 1.831 63.051 61.300 -0.132 0.000 1.363 246 I CB 0.199 38.128 38.000 -0.119 0.000 1.051 246 I HN 0.291 nan 8.210 nan 0.000 0.413 247 S N 0.511 116.233 115.700 0.037 0.000 2.423 247 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 247 S C 1.866 176.496 174.600 0.050 0.000 1.014 247 S CA 0.998 59.262 58.200 0.108 0.000 0.965 247 S CB -0.490 62.745 63.200 0.059 0.000 0.785 247 S HN 0.737 nan 8.310 nan 0.000 0.495 248 G N 1.229 110.005 108.800 -0.040 0.000 2.443 248 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.219 248 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.219 248 G C 0.627 175.624 174.900 0.161 0.000 1.131 248 G CA 0.209 45.340 45.100 0.053 0.000 0.775 248 G HN 0.457 nan 8.290 nan 0.000 0.547 249 L N 2.616 123.881 121.223 0.069 0.000 2.583 249 L HA 0.151 4.491 4.340 -0.001 0.000 0.239 249 L C 1.424 178.358 176.870 0.106 0.000 1.347 249 L CA -0.556 54.359 54.840 0.126 0.000 1.246 249 L CB 0.000 42.083 42.059 0.039 0.000 1.496 249 L HN 0.265 nan 8.230 nan 0.000 0.413 250 N N -0.494 118.284 118.700 0.130 0.000 2.494 250 N HA -0.115 4.625 4.740 -0.001 0.000 0.182 250 N C 0.702 176.338 175.510 0.209 0.000 1.076 250 N CA 0.568 53.693 53.050 0.124 0.000 0.908 250 N CB 0.104 38.637 38.487 0.077 0.000 0.967 250 N HN 0.358 nan 8.380 nan 0.000 0.449 251 N N -0.142 118.682 118.700 0.206 0.000 2.187 251 N HA 0.037 4.777 4.740 -0.001 0.000 0.212 251 N C -0.610 174.951 175.510 0.084 0.000 1.152 251 N CA -0.212 52.989 53.050 0.251 0.000 0.872 251 N CB 0.180 38.757 38.487 0.150 0.000 1.025 251 N HN 0.140 nan 8.380 nan 0.000 0.514 252 C N 2.253 121.575 119.300 0.037 0.000 2.485 252 C HA 0.241 4.700 4.460 -0.001 0.000 0.408 252 C C 2.110 176.846 174.990 -0.423 0.000 1.034 252 C CA -0.310 58.622 59.018 -0.144 0.000 1.267 252 C CB -1.968 25.725 27.740 -0.077 0.000 1.703 252 C HN 0.389 nan 8.230 nan 0.000 0.530 253 M N 2.659 121.754 119.600 -0.842 0.000 2.159 253 M HA 0.016 4.496 4.480 -0.001 0.000 0.263 253 M C -0.273 175.401 176.300 -1.044 0.000 1.063 253 M CA 1.795 56.222 55.300 -1.455 0.000 1.110 253 M CB 0.087 31.800 32.600 -1.477 0.000 1.374 253 M HN 0.518 nan 8.290 nan 0.000 0.411 254 F N 0.880 120.484 119.950 -0.577 0.000 2.436 254 F HA 0.459 4.985 4.527 -0.001 0.000 0.340 254 F C -0.368 175.021 175.800 -0.684 0.000 1.113 254 F CA -0.610 57.023 58.000 -0.611 0.000 1.022 254 F CB 1.229 39.986 39.000 -0.405 0.000 1.128 254 F HN -0.202 nan 8.300 nan 0.000 0.466 255 K N 4.165 124.098 120.400 -0.779 0.000 2.553 255 K HA 0.547 4.867 4.320 -0.001 0.000 0.250 255 K C -1.781 174.439 176.600 -0.633 0.000 0.953 255 K CA -0.646 55.336 56.287 -0.508 0.000 0.800 255 K CB 2.383 34.716 32.500 -0.278 0.000 1.243 255 K HN 0.461 nan 8.250 nan 0.000 0.435 256 F N 0.100 120.208 119.950 0.264 0.000 2.556 256 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 256 F C 0.590 176.414 175.800 0.039 0.000 1.106 256 F CA -1.049 57.064 58.000 0.190 0.000 0.911 256 F CB 2.445 41.501 39.000 0.092 0.000 1.190 256 F HN 0.532 nan 8.300 nan 0.000 0.448 257 G N 2.734 111.511 108.800 -0.038 0.000 2.461 257 G HA2 0.716 4.676 3.960 -0.001 0.000 0.323 257 G HA3 0.716 4.676 3.960 -0.001 0.000 0.323 257 G C -1.809 172.996 174.900 -0.159 0.000 1.229 257 G CA -0.623 44.106 45.100 -0.619 0.000 0.941 257 G HN 0.408 nan 8.290 nan 0.000 0.477 258 L N 1.428 122.585 121.223 -0.110 0.000 2.362 258 L HA 0.799 5.139 4.340 -0.001 0.000 0.275 258 L C 0.185 177.063 176.870 0.013 0.000 0.998 258 L CA -0.519 54.314 54.840 -0.012 0.000 0.820 258 L CB 2.207 44.278 42.059 0.020 0.000 1.270 258 L HN 0.578 nan 8.230 nan 0.000 0.415 259 S N 0.763 116.476 115.700 0.022 0.000 2.556 259 S HA 0.570 5.039 4.470 -0.001 0.000 0.280 259 S C 0.324 174.901 174.600 -0.039 0.000 1.141 259 S CA -0.022 58.214 58.200 0.060 0.000 0.883 259 S CB 1.296 64.582 63.200 0.144 0.000 1.103 259 S HN 0.766 nan 8.310 nan 0.000 0.453 260 G N 1.151 109.902 108.800 -0.081 0.000 2.986 260 G HA2 0.267 4.227 3.960 -0.001 0.000 0.213 260 G HA3 0.267 4.227 3.960 -0.001 0.000 0.213 260 G C -0.048 174.727 174.900 -0.208 0.000 1.156 260 G CA -0.106 44.917 45.100 -0.128 0.000 0.763 260 G HN 0.725 nan 8.290 nan 0.000 0.547 261 S N 1.198 116.675 115.700 -0.370 0.000 2.060 261 S HA 0.448 4.917 4.470 -0.001 0.000 0.156 261 S C 0.034 174.373 174.600 -0.435 0.000 1.690 261 S CA -0.562 57.351 58.200 -0.478 0.000 1.238 261 S CB 0.537 63.303 63.200 -0.724 0.000 1.150 261 S HN 0.164 nan 8.310 nan 0.000 0.437 262 L N 1.554 122.634 121.223 -0.238 0.000 2.452 262 L HA 0.365 4.704 4.340 -0.001 0.000 0.267 262 L C 1.135 177.895 176.870 -0.183 0.000 1.188 262 L CA -0.364 54.369 54.840 -0.179 0.000 0.821 262 L CB 0.340 42.328 42.059 -0.117 0.000 1.102 262 L HN 0.350 nan 8.230 nan 0.000 0.470 263 R N 1.316 121.686 120.500 -0.216 0.000 4.394 263 R HA 0.036 4.375 4.340 -0.001 0.000 0.257 263 R C 0.278 176.488 176.300 -0.150 0.000 1.727 263 R CA -0.356 55.620 56.100 -0.206 0.000 1.497 263 R CB -0.236 29.875 30.300 -0.316 0.000 1.406 263 R HN 0.602 nan 8.270 nan 0.000 0.745 264 D N 1.026 121.358 120.400 -0.112 0.000 2.133 264 D HA -0.175 4.464 4.640 -0.001 0.000 0.192 264 D C 1.677 177.935 176.300 -0.069 0.000 1.001 264 D CA 1.790 55.744 54.000 -0.077 0.000 0.844 264 D CB 0.031 40.793 40.800 -0.063 0.000 0.944 264 D HN 0.524 nan 8.370 nan 0.000 0.447 265 G N 0.113 108.871 108.800 -0.069 0.000 3.233 265 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.227 265 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.227 265 G C 0.550 175.414 174.900 -0.060 0.000 1.175 265 G CA -0.169 44.897 45.100 -0.056 0.000 0.781 265 G HN -0.021 nan 8.290 nan 0.000 0.542 266 K N 0.466 120.815 120.400 -0.084 0.000 2.130 266 K HA 0.483 4.802 4.320 -0.001 0.000 0.268 266 K C 1.180 177.710 176.600 -0.118 0.000 0.983 266 K CA -0.213 56.022 56.287 -0.087 0.000 0.893 266 K CB 1.808 34.245 32.500 -0.105 0.000 1.066 266 K HN -0.038 nan 8.250 nan 0.000 0.450 267 A N 2.983 125.740 122.820 -0.105 0.000 1.986 267 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 267 A C 1.419 178.686 177.584 -0.528 0.000 1.171 267 A CA 2.093 54.036 52.037 -0.157 0.000 0.640 267 A CB -0.724 18.282 19.000 0.011 0.000 0.811 267 A HN 0.920 nan 8.150 nan 0.000 0.451 268 N N -0.643 117.696 118.700 -0.602 0.000 2.398 268 N HA 0.032 4.772 4.740 -0.001 0.000 0.188 268 N C 1.388 176.728 175.510 -0.284 0.000 1.122 268 N CA 0.506 52.983 53.050 -0.955 0.000 0.866 268 N CB -0.238 38.001 38.487 -0.412 0.000 0.970 268 N HN 0.329 nan 8.380 nan 0.000 0.462 269 I N 1.604 122.079 120.570 -0.158 0.000 2.381 269 I HA -0.294 3.876 4.170 -0.001 0.000 0.255 269 I C 2.214 178.389 176.117 0.097 0.000 1.140 269 I CA 1.203 62.505 61.300 0.003 0.000 1.404 269 I CB -0.194 37.769 38.000 -0.062 0.000 1.075 269 I HN 0.297 nan 8.210 nan 0.000 0.433 270 M N 0.060 119.636 119.600 -0.040 0.000 2.149 270 M HA -0.279 4.200 4.480 -0.001 0.000 0.261 270 M C 2.068 178.427 176.300 0.098 0.000 1.064 270 M CA 2.240 57.564 55.300 0.041 0.000 1.102 270 M CB -0.241 32.385 32.600 0.043 0.000 1.369 270 M HN 0.564 nan 8.290 nan 0.000 0.408 271 Q N -1.685 118.153 119.800 0.063 0.000 2.444 271 Q HA -0.102 4.238 4.340 -0.001 0.000 0.206 271 Q C 0.860 176.795 176.000 -0.109 0.000 0.948 271 Q CA 0.749 56.554 55.803 0.004 0.000 0.946 271 Q CB -0.280 28.467 28.738 0.016 0.000 1.027 271 Q HN 0.541 nan 8.270 nan 0.000 0.513 272 Y N 0.757 121.096 120.300 0.064 0.000 2.397 272 Y HA -0.035 4.515 4.550 -0.001 0.000 0.292 272 Y C 2.426 178.454 175.900 0.214 0.000 1.115 272 Y CA 0.861 59.073 58.100 0.187 0.000 1.208 272 Y CB 0.251 38.828 38.460 0.194 0.000 1.046 272 Y HN 0.195 nan 8.280 nan 0.000 0.552 273 V N -2.752 117.325 119.914 0.272 0.000 2.719 273 V HA 0.084 4.204 4.120 -0.001 0.000 0.252 273 V C 2.050 178.210 176.094 0.110 0.000 1.065 273 V CA 1.798 64.222 62.300 0.206 0.000 1.086 273 V CB -1.093 30.832 31.823 0.170 0.000 0.700 273 V HN 0.286 nan 8.190 nan 0.000 0.467 274 G N 0.081 108.910 108.800 0.048 0.000 2.448 274 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 274 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 274 G C 1.431 176.248 174.900 -0.139 0.000 1.135 274 G CA 1.271 46.345 45.100 -0.043 0.000 0.784 274 G HN 0.521 nan 8.290 nan 0.000 0.543 275 M N -0.985 118.494 119.600 -0.202 0.000 2.466 275 M HA 0.437 4.917 4.480 -0.001 0.000 0.265 275 M C 1.175 177.115 176.300 -0.601 0.000 1.122 275 M CA 0.965 55.984 55.300 -0.469 0.000 1.157 275 M CB 0.121 32.314 32.600 -0.680 0.000 1.352 275 M HN 0.118 nan 8.290 nan 0.000 0.464 276 F N -0.028 119.940 119.950 0.030 0.000 2.728 276 F HA 0.571 5.098 4.527 -0.001 0.000 0.314 276 F C 1.215 177.035 175.800 0.033 0.000 1.094 276 F CA 0.227 58.248 58.000 0.035 0.000 1.217 276 F CB 0.297 39.368 39.000 0.117 0.000 1.056 276 F HN 0.280 nan 8.300 nan 0.000 0.577 277 G N 1.031 109.942 108.800 0.184 0.000 2.655 277 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.680 277 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.680 277 G C -0.774 174.237 174.900 0.186 0.000 1.302 277 G CA -1.188 44.006 45.100 0.156 0.000 0.872 277 G HN 0.115 nan 8.290 nan 0.000 0.540 278 E N -0.853 119.444 120.200 0.162 0.000 2.418 278 E HA 0.387 4.737 4.350 -0.001 0.000 0.261 278 E C 0.972 177.683 176.600 0.186 0.000 1.070 278 E CA 0.120 56.617 56.400 0.162 0.000 0.931 278 E CB 0.495 30.282 29.700 0.144 0.000 0.954 278 E HN 0.487 nan 8.360 nan 0.000 0.439 279 I N 2.513 123.184 120.570 0.168 0.000 2.575 279 I HA 0.138 4.308 4.170 -0.001 0.000 0.285 279 I C -0.331 175.919 176.117 0.223 0.000 1.085 279 I CA -0.068 61.331 61.300 0.165 0.000 1.403 279 I CB 0.367 38.426 38.000 0.098 0.000 1.409 279 I HN 0.359 nan 8.210 nan 0.000 0.557 280 F N 7.061 127.044 119.950 0.056 0.000 2.536 280 F HA 0.453 4.980 4.527 -0.001 0.000 0.322 280 F C -0.700 175.116 175.800 0.027 0.000 1.144 280 F CA -0.870 57.158 58.000 0.046 0.000 0.924 280 F CB 1.087 40.117 39.000 0.050 0.000 1.181 280 F HN 0.289 nan 8.300 nan 0.000 0.438 281 K N 8.654 128.616 120.400 -0.729 0.000 2.339 281 K HA 0.517 4.837 4.320 -0.001 0.000 0.264 281 K C -2.514 173.535 176.600 -0.917 0.000 0.986 281 K CA -1.881 54.000 56.287 -0.678 0.000 0.866 281 K CB 1.244 33.563 32.500 -0.301 0.000 1.103 281 K HN 0.477 nan 8.250 nan 0.000 0.441 282 P HA 0.000 nan 4.420 nan 0.000 0.216 282 P CA 0.000 62.847 63.100 -0.422 0.000 0.800 282 P CB 0.000 31.555 31.700 -0.241 0.000 0.726