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 4ca2_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE 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 QIKASF 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 0.000 176.411 176.519 -0.181 0.000 1.175 5 W CA 0.000 57.274 57.345 -0.119 0.000 1.226 5 W CB 0.000 29.218 29.460 -0.403 0.000 1.126 6 G N 0.482 109.353 108.800 0.119 0.000 2.588 6 G HA2 0.513 4.469 3.960 -0.007 0.000 0.281 6 G HA3 0.513 4.469 3.960 -0.007 0.000 0.281 6 G C -2.131 172.680 174.900 -0.147 0.000 1.223 6 G CA -0.431 44.526 45.100 -0.238 0.000 0.871 6 G HN 0.507 nan 8.290 nan 0.000 0.492 7 Y N 0.695 120.960 120.300 -0.058 0.000 2.738 7 Y HA 0.486 5.024 4.550 -0.020 0.000 0.249 7 Y C 1.375 177.211 175.900 -0.106 0.000 1.153 7 Y CA -0.246 57.838 58.100 -0.027 0.000 1.165 7 Y CB 1.032 39.469 38.460 -0.037 0.000 1.235 7 Y HN 0.683 nan 8.280 nan 0.000 0.559 8 G N 0.068 108.858 108.800 -0.016 0.000 2.557 8 G HA2 0.183 4.138 3.960 -0.007 0.000 0.292 8 G HA3 0.183 4.138 3.960 -0.007 0.000 0.292 8 G C 0.797 175.667 174.900 -0.051 0.000 1.237 8 G CA -0.344 44.741 45.100 -0.026 0.000 0.978 8 G HN 0.079 nan 8.290 nan 0.000 0.498 9 K N -0.951 119.392 120.400 -0.095 0.000 2.097 9 K HA -0.075 4.240 4.320 -0.007 0.000 0.206 9 K C 1.909 178.292 176.600 -0.361 0.000 1.049 9 K CA 1.687 57.842 56.287 -0.220 0.000 0.933 9 K CB -0.337 31.965 32.500 -0.331 0.000 0.717 9 K HN 0.657 nan 8.250 nan 0.000 0.442 10 H N -1.361 117.653 119.070 -0.094 0.000 2.592 10 H HA 0.163 4.713 4.556 -0.010 0.000 0.265 10 H C 0.189 175.173 175.328 -0.573 0.000 0.955 10 H CA 0.777 56.651 56.048 -0.291 0.000 1.175 10 H CB 0.307 29.968 29.762 -0.169 0.000 1.433 10 H HN 0.348 nan 8.280 nan 0.000 0.537 11 N N -0.496 118.081 118.700 -0.206 0.000 2.167 11 N HA 0.096 4.831 4.740 -0.007 0.000 0.234 11 N C 0.690 176.296 175.510 0.161 0.000 1.312 11 N CA 0.183 53.187 53.050 -0.077 0.000 0.861 11 N CB -0.119 38.367 38.487 -0.003 0.000 1.217 11 N HN 0.139 nan 8.380 nan 0.000 0.504 12 G N 1.575 110.425 108.800 0.084 0.000 2.712 12 G HA2 0.220 4.175 3.960 -0.007 0.000 0.258 12 G HA3 0.220 4.175 3.960 -0.007 0.000 0.258 12 G C -1.233 173.400 174.900 -0.446 0.000 1.241 12 G CA -0.801 44.283 45.100 -0.026 0.000 0.923 12 G HN -0.022 nan 8.290 nan 0.000 0.548 13 P HA -0.156 nan 4.420 nan 0.000 0.217 13 P C 1.514 178.294 177.300 -0.867 0.000 1.148 13 P CA 1.566 63.656 63.100 -1.684 0.000 0.834 13 P CB 0.085 31.079 31.700 -1.175 0.000 0.783 14 E N -1.014 118.921 120.200 -0.442 0.000 2.418 14 E HA -0.183 4.162 4.350 -0.007 0.000 0.197 14 E C 1.377 177.886 176.600 -0.151 0.000 1.026 14 E CA 1.142 57.391 56.400 -0.251 0.000 0.862 14 E CB -1.114 28.441 29.700 -0.242 0.000 0.799 14 E HN 0.468 nan 8.360 nan 0.000 0.518 15 H N -1.252 117.795 119.070 -0.040 0.000 2.750 15 H HA 0.080 4.633 4.556 -0.005 0.000 0.263 15 H C 1.154 176.554 175.328 0.120 0.000 0.964 15 H CA 0.140 56.206 56.048 0.031 0.000 1.205 15 H CB 0.075 29.875 29.762 0.063 0.000 1.454 15 H HN 0.197 nan 8.280 nan 0.000 0.503 16 W N 1.993 123.383 121.300 0.151 0.000 2.364 16 W HA -0.158 4.500 4.660 -0.003 0.000 0.281 16 W C 2.215 178.808 176.519 0.123 0.000 1.219 16 W CA 1.293 58.722 57.345 0.139 0.000 1.220 16 W CB -1.311 28.180 29.460 0.052 0.000 1.127 16 W HN 0.572 nan 8.180 nan 0.000 0.556 17 H N -0.061 119.167 119.070 0.263 0.000 2.422 17 H HA -0.061 4.491 4.556 -0.007 0.000 0.298 17 H C 1.862 177.246 175.328 0.094 0.000 1.098 17 H CA 1.902 58.037 56.048 0.146 0.000 1.315 17 H CB -0.786 29.014 29.762 0.063 0.000 1.382 17 H HN 0.013 nan 8.280 nan 0.000 0.523 18 K N 0.134 120.271 120.400 -0.439 0.000 2.057 18 K HA -0.122 4.194 4.320 -0.007 0.000 0.207 18 K C 1.223 177.713 176.600 -0.184 0.000 1.049 18 K CA 1.694 57.808 56.287 -0.288 0.000 0.931 18 K CB 0.105 32.432 32.500 -0.288 0.000 0.714 18 K HN 0.511 nan 8.250 nan 0.000 0.440 19 D N -0.996 119.269 120.400 -0.224 0.000 2.388 19 D HA 0.042 4.677 4.640 -0.007 0.000 0.208 19 D C -0.290 175.541 176.300 -0.781 0.000 1.035 19 D CA 0.581 54.252 54.000 -0.549 0.000 0.875 19 D CB 0.532 40.879 40.800 -0.756 0.000 0.984 19 D HN 0.056 nan 8.370 nan 0.000 0.508 20 F N 0.321 120.267 119.950 -0.007 0.000 2.686 20 F HA 0.308 4.830 4.527 -0.009 0.000 0.365 20 F C -1.968 173.857 175.800 0.041 0.000 1.196 20 F CA -1.975 56.016 58.000 -0.014 0.000 1.198 20 F CB 1.795 40.741 39.000 -0.090 0.000 1.454 20 F HN -0.266 nan 8.300 nan 0.000 0.539 21 P HA -0.189 nan 4.420 nan 0.000 0.220 21 P C 1.949 179.323 177.300 0.123 0.000 1.144 21 P CA 1.262 64.434 63.100 0.119 0.000 0.800 21 P CB 0.363 32.101 31.700 0.063 0.000 0.772 22 I N -1.272 119.374 120.570 0.127 0.000 3.083 22 I HA -0.171 3.995 4.170 -0.007 0.000 0.273 22 I C 1.769 177.954 176.117 0.113 0.000 1.297 22 I CA 0.452 61.813 61.300 0.102 0.000 1.452 22 I CB -0.149 37.903 38.000 0.087 0.000 1.078 22 I HN -0.089 nan 8.210 nan 0.000 0.484 23 A N 1.635 124.548 122.820 0.155 0.000 2.032 23 A HA -0.228 4.087 4.320 -0.007 0.000 0.221 23 A C 1.874 179.516 177.584 0.096 0.000 1.165 23 A CA 1.900 54.034 52.037 0.162 0.000 0.645 23 A CB -0.396 18.752 19.000 0.247 0.000 0.807 23 A HN 0.659 nan 8.150 nan 0.000 0.453 24 K N -0.534 119.914 120.400 0.080 0.000 2.861 24 K HA 0.413 4.729 4.320 -0.007 0.000 0.210 24 K C 0.636 177.256 176.600 0.034 0.000 1.112 24 K CA 0.046 56.350 56.287 0.028 0.000 1.076 24 K CB 0.069 32.566 32.500 -0.005 0.000 0.853 24 K HN 0.180 nan 8.250 nan 0.000 0.463 25 G N 1.097 109.928 108.800 0.052 0.000 2.529 25 G HA2 -0.022 3.933 3.960 -0.007 0.000 0.277 25 G HA3 -0.022 3.933 3.960 -0.007 0.000 0.277 25 G C 0.359 175.285 174.900 0.045 0.000 1.383 25 G CA -0.378 44.752 45.100 0.050 0.000 1.050 25 G HN 0.258 nan 8.290 nan 0.000 0.526 26 E N -0.582 119.647 120.200 0.049 0.000 2.400 26 E HA 0.000 4.346 4.350 -0.007 0.000 0.195 26 E C 1.329 177.971 176.600 0.072 0.000 1.012 26 E CA 0.292 56.722 56.400 0.050 0.000 0.875 26 E CB 0.360 30.086 29.700 0.045 0.000 0.859 26 E HN 0.644 nan 8.360 nan 0.000 0.498 27 R N 0.710 121.265 120.500 0.092 0.000 2.795 27 R HA 0.274 4.609 4.340 -0.007 0.000 0.320 27 R C -0.104 176.295 176.300 0.166 0.000 1.223 27 R CA -0.411 55.772 56.100 0.138 0.000 1.305 27 R CB 0.357 30.744 30.300 0.145 0.000 1.318 27 R HN -0.227 nan 8.270 nan 0.000 0.636 28 Q N 0.936 120.814 119.800 0.131 0.000 2.306 28 Q HA 0.379 4.714 4.340 -0.007 0.000 0.241 28 Q C -0.391 175.693 176.000 0.139 0.000 0.948 28 Q CA -0.074 55.805 55.803 0.127 0.000 0.886 28 Q CB 1.973 30.760 28.738 0.081 0.000 1.227 28 Q HN 0.367 nan 8.270 nan 0.000 0.457 29 S N 1.781 117.555 115.700 0.123 0.000 2.599 29 S HA 0.645 5.110 4.470 -0.007 0.000 0.294 29 S C -2.388 172.161 174.600 -0.086 0.000 1.094 29 S CA -1.135 57.071 58.200 0.010 0.000 0.931 29 S CB 2.205 65.401 63.200 -0.008 0.000 1.093 29 S HN 0.461 nan 8.310 nan 0.000 0.488 30 P HA 0.486 nan 4.420 nan 0.000 0.279 30 P C -0.859 176.208 177.300 -0.389 0.000 1.282 30 P CA -0.370 62.326 63.100 -0.673 0.000 0.788 30 P CB 0.724 31.902 31.700 -0.870 0.000 1.139 31 V N -4.049 115.625 119.914 -0.401 0.000 3.182 31 V HA 0.582 4.697 4.120 -0.007 0.000 0.308 31 V C -1.063 174.936 176.094 -0.158 0.000 1.240 31 V CA -1.008 61.144 62.300 -0.246 0.000 1.063 31 V CB 1.487 33.092 31.823 -0.363 0.000 1.076 31 V HN 0.443 nan 8.190 nan 0.000 0.446 32 D N 0.574 120.882 120.400 -0.154 0.000 2.225 32 D HA 0.492 5.128 4.640 -0.007 0.000 0.248 32 D C -0.443 175.742 176.300 -0.192 0.000 1.096 32 D CA -0.267 53.654 54.000 -0.130 0.000 0.863 32 D CB 1.071 41.803 40.800 -0.114 0.000 1.156 32 D HN 0.673 nan 8.370 nan 0.000 0.450 33 I N 3.381 123.814 120.570 -0.229 0.000 2.291 33 I HA 0.133 4.298 4.170 -0.007 0.000 0.290 33 I C -0.043 175.862 176.117 -0.354 0.000 1.050 33 I CA -0.622 60.437 61.300 -0.402 0.000 1.245 33 I CB 0.963 38.551 38.000 -0.688 0.000 1.405 33 I HN 0.336 nan 8.210 nan 0.000 0.478 34 D N 5.396 125.636 120.400 -0.268 0.000 2.393 34 D HA 0.031 4.667 4.640 -0.007 0.000 0.232 34 D C 1.403 177.591 176.300 -0.187 0.000 1.192 34 D CA -0.222 53.684 54.000 -0.157 0.000 0.882 34 D CB 1.265 42.016 40.800 -0.082 0.000 1.038 34 D HN 0.647 nan 8.370 nan 0.000 0.499 35 T N 1.047 115.473 114.554 -0.214 0.000 2.962 35 T HA -0.136 4.209 4.350 -0.007 0.000 0.270 35 T C 1.372 175.948 174.700 -0.207 0.000 1.088 35 T CA 0.918 62.911 62.100 -0.178 0.000 1.127 35 T CB -0.221 68.575 68.868 -0.121 0.000 0.883 35 T HN 0.467 nan 8.240 nan 0.000 0.493 36 H N 0.239 119.318 119.070 0.014 0.000 2.544 36 H HA 0.188 4.739 4.556 -0.007 0.000 0.269 36 H C 1.789 177.120 175.328 0.006 0.000 0.970 36 H CA 1.202 57.261 56.048 0.018 0.000 1.219 36 H CB 0.143 29.911 29.762 0.010 0.000 1.421 36 H HN 0.411 nan 8.280 nan 0.000 0.555 37 T N 0.290 114.889 114.554 0.074 0.000 3.037 37 T HA 0.249 4.594 4.350 -0.007 0.000 0.252 37 T C 1.062 175.768 174.700 0.010 0.000 1.073 37 T CA 0.154 62.273 62.100 0.032 0.000 1.091 37 T CB 0.099 68.971 68.868 0.007 0.000 0.935 37 T HN 0.305 nan 8.240 nan 0.000 0.488 38 A N 2.095 124.911 122.820 -0.007 0.000 2.498 38 A HA 0.382 4.697 4.320 -0.007 0.000 0.239 38 A C 0.464 178.071 177.584 0.039 0.000 1.068 38 A CA 0.024 52.069 52.037 0.014 0.000 0.766 38 A CB 0.206 19.229 19.000 0.038 0.000 1.003 38 A HN 0.018 nan 8.150 nan 0.000 0.497 39 K N 2.381 122.803 120.400 0.037 0.000 2.253 39 K HA 0.167 4.483 4.320 -0.007 0.000 0.277 39 K C -1.131 175.459 176.600 -0.018 0.000 1.053 39 K CA -0.488 55.813 56.287 0.022 0.000 0.892 39 K CB 0.425 32.932 32.500 0.012 0.000 1.102 39 K HN 0.640 nan 8.250 nan 0.000 0.469 40 Y N 3.647 123.896 120.300 -0.086 0.000 2.745 40 Y HA -0.032 4.513 4.550 -0.008 0.000 0.335 40 Y C -0.306 175.547 175.900 -0.078 0.000 1.212 40 Y CA 0.242 58.264 58.100 -0.130 0.000 1.535 40 Y CB 0.276 38.656 38.460 -0.134 0.000 1.220 40 Y HN 0.470 nan 8.280 nan 0.000 0.531 41 D N 9.403 129.234 120.400 -0.948 0.000 2.453 41 D HA 0.270 4.906 4.640 -0.007 0.000 0.238 41 D C -2.025 173.780 176.300 -0.824 0.000 1.088 41 D CA -2.568 51.031 54.000 -0.669 0.000 0.854 41 D CB 1.754 42.374 40.800 -0.300 0.000 1.076 41 D HN 0.355 nan 8.370 nan 0.000 0.533 42 P HA -0.099 nan 4.420 nan 0.000 0.226 42 P C 0.804 178.020 177.300 -0.140 0.000 1.153 42 P CA 0.558 63.484 63.100 -0.290 0.000 0.777 42 P CB 0.162 31.855 31.700 -0.012 0.000 0.794 43 S N -1.488 114.134 115.700 -0.131 0.000 2.603 43 S HA 0.080 4.545 4.470 -0.007 0.000 0.220 43 S C 0.701 175.274 174.600 -0.046 0.000 0.967 43 S CA -0.250 57.913 58.200 -0.063 0.000 0.920 43 S CB -0.875 62.298 63.200 -0.045 0.000 0.773 43 S HN -0.085 nan 8.310 nan 0.000 0.529 44 L N 2.917 124.096 121.223 -0.073 0.000 2.313 44 L HA 0.385 4.721 4.340 -0.007 0.000 0.282 44 L C 0.357 177.250 176.870 0.038 0.000 1.092 44 L CA 0.126 54.964 54.840 -0.002 0.000 0.831 44 L CB 0.395 42.455 42.059 0.000 0.000 1.159 44 L HN 0.120 nan 8.230 nan 0.000 0.442 45 K N 4.787 125.227 120.400 0.067 0.000 2.202 45 K HA 0.378 4.693 4.320 -0.007 0.000 0.264 45 K C -2.182 174.480 176.600 0.105 0.000 1.010 45 K CA -1.610 54.711 56.287 0.057 0.000 0.940 45 K CB 0.090 32.605 32.500 0.026 0.000 0.983 45 K HN 0.335 nan 8.250 nan 0.000 0.475 46 P HA 0.015 nan 4.420 nan 0.000 0.269 46 P C -0.478 176.838 177.300 0.025 0.000 1.215 46 P CA -0.049 63.104 63.100 0.088 0.000 0.780 46 P CB 0.452 32.174 31.700 0.036 0.000 0.898 47 L N 0.964 122.182 121.223 -0.009 0.000 2.417 47 L HA 0.280 4.615 4.340 -0.007 0.000 0.268 47 L C 0.973 177.757 176.870 -0.142 0.000 1.158 47 L CA 0.177 54.918 54.840 -0.165 0.000 0.819 47 L CB 0.611 42.515 42.059 -0.259 0.000 1.112 47 L HN 0.381 nan 8.230 nan 0.000 0.458 48 S N 2.095 117.688 115.700 -0.179 0.000 2.718 48 S HA 0.447 4.912 4.470 -0.007 0.000 0.294 48 S C -0.788 173.670 174.600 -0.236 0.000 1.157 48 S CA -0.586 57.513 58.200 -0.168 0.000 1.121 48 S CB 0.810 63.936 63.200 -0.124 0.000 1.015 48 S HN 0.267 nan 8.310 nan 0.000 0.479 49 V N 5.024 124.761 119.914 -0.295 0.000 2.318 49 V HA 0.414 4.530 4.120 -0.007 0.000 0.271 49 V C -0.020 175.812 176.094 -0.436 0.000 1.030 49 V CA -0.475 61.533 62.300 -0.486 0.000 0.844 49 V CB 1.199 32.647 31.823 -0.626 0.000 1.015 49 V HN 0.848 nan 8.190 nan 0.000 0.460 50 S N 5.451 120.952 115.700 -0.331 0.000 2.488 50 S HA 0.468 4.934 4.470 -0.007 0.000 0.310 50 S C -0.292 174.286 174.600 -0.037 0.000 1.093 50 S CA -0.372 57.736 58.200 -0.154 0.000 1.129 50 S CB 0.140 63.296 63.200 -0.073 0.000 0.989 50 S HN 0.663 nan 8.310 nan 0.000 0.479 51 Y N 1.005 121.280 120.300 -0.041 0.000 2.588 51 Y HA 0.137 4.684 4.550 -0.004 0.000 0.247 51 Y C 1.710 177.597 175.900 -0.021 0.000 1.157 51 Y CA -1.509 56.568 58.100 -0.040 0.000 1.215 51 Y CB -0.359 38.067 38.460 -0.057 0.000 1.245 51 Y HN 0.560 nan 8.280 nan 0.000 0.534 52 D N 0.027 120.488 120.400 0.102 0.000 2.265 52 D HA -0.233 4.403 4.640 -0.007 0.000 0.208 52 D C 1.254 177.592 176.300 0.063 0.000 0.977 52 D CA 1.065 55.103 54.000 0.063 0.000 0.871 52 D CB 0.156 40.972 40.800 0.026 0.000 0.925 52 D HN 0.302 nan 8.370 nan 0.000 0.485 53 Q N 0.403 120.247 119.800 0.074 0.000 2.204 53 Q HA 0.370 4.705 4.340 -0.007 0.000 0.209 53 Q C -0.239 175.815 176.000 0.090 0.000 0.861 53 Q CA -0.266 55.577 55.803 0.066 0.000 0.971 53 Q CB 0.429 29.197 28.738 0.048 0.000 1.095 53 Q HN 0.328 nan 8.270 nan 0.000 0.486 54 A N -0.033 122.857 122.820 0.117 0.000 2.498 54 A HA 0.361 4.677 4.320 -0.007 0.000 0.239 54 A C -0.199 177.511 177.584 0.210 0.000 1.068 54 A CA 0.333 52.472 52.037 0.170 0.000 0.766 54 A CB 0.313 19.397 19.000 0.141 0.000 1.003 54 A HN 0.263 nan 8.150 nan 0.000 0.497 55 T N 2.424 117.144 114.554 0.276 0.000 2.934 55 T HA 0.444 4.790 4.350 -0.007 0.000 0.328 55 T C 0.142 174.898 174.700 0.094 0.000 1.068 55 T CA -0.134 62.066 62.100 0.167 0.000 1.018 55 T CB 0.512 69.446 68.868 0.110 0.000 1.009 55 T HN 0.913 nan 8.240 nan 0.000 0.471 56 S N 3.143 118.789 115.700 -0.090 0.000 2.601 56 S HA 0.583 5.049 4.470 -0.007 0.000 0.271 56 S C 0.814 175.295 174.600 -0.198 0.000 1.305 56 S CA -0.852 57.077 58.200 -0.452 0.000 1.022 56 S CB 1.040 63.968 63.200 -0.454 0.000 0.940 56 S HN 0.572 nan 8.310 nan 0.000 0.525 57 L N 0.136 121.245 121.223 -0.190 0.000 2.638 57 L HA 0.419 4.754 4.340 -0.007 0.000 0.195 57 L C 0.594 177.444 176.870 -0.034 0.000 1.065 57 L CA -0.173 54.616 54.840 -0.084 0.000 0.859 57 L CB 0.006 42.024 42.059 -0.068 0.000 1.269 57 L HN 0.864 nan 8.230 nan 0.000 0.484 58 R N -0.335 120.132 120.500 -0.055 0.000 2.752 58 R HA 0.537 4.872 4.340 -0.007 0.000 0.277 58 R C -1.641 174.581 176.300 -0.130 0.000 1.024 58 R CA -0.593 55.497 56.100 -0.016 0.000 0.866 58 R CB 1.108 31.385 30.300 -0.037 0.000 1.278 58 R HN 0.008 nan 8.270 nan 0.000 0.473 59 I N 1.777 122.230 120.570 -0.195 0.000 2.569 59 I HA 0.667 4.833 4.170 -0.007 0.000 0.296 59 I C -1.381 174.616 176.117 -0.202 0.000 1.028 59 I CA -1.490 59.612 61.300 -0.331 0.000 1.082 59 I CB 1.671 39.260 38.000 -0.685 0.000 1.264 59 I HN 0.767 nan 8.210 nan 0.000 0.429 60 L N 4.684 125.820 121.223 -0.145 0.000 2.388 60 L HA 0.677 5.012 4.340 -0.007 0.000 0.264 60 L C -1.353 175.492 176.870 -0.043 0.000 0.998 60 L CA -0.775 54.008 54.840 -0.095 0.000 0.817 60 L CB 1.854 43.863 42.059 -0.084 0.000 1.338 60 L HN 0.526 nan 8.230 nan 0.000 0.414 61 N N 1.807 120.473 118.700 -0.056 0.000 2.501 61 N HA 0.205 4.940 4.740 -0.007 0.000 0.245 61 N C -0.331 175.142 175.510 -0.061 0.000 0.974 61 N CA -0.488 52.545 53.050 -0.029 0.000 0.941 61 N CB 1.044 39.513 38.487 -0.030 0.000 1.122 61 N HN 0.894 nan 8.380 nan 0.000 0.507 62 N N 2.915 121.537 118.700 -0.130 0.000 2.280 62 N HA 0.177 4.913 4.740 -0.007 0.000 0.192 62 N C 1.057 176.483 175.510 -0.140 0.000 1.109 62 N CA 0.406 53.350 53.050 -0.177 0.000 0.855 62 N CB 0.248 38.561 38.487 -0.291 0.000 0.974 62 N HN 0.639 nan 8.380 nan 0.000 0.482 63 G N 0.368 109.135 108.800 -0.055 0.000 2.213 63 G HA2 -0.301 3.654 3.960 -0.007 0.000 0.236 63 G HA3 -0.301 3.654 3.960 -0.007 0.000 0.236 63 G C 0.636 175.699 174.900 0.271 0.000 0.991 63 G CA 0.444 45.599 45.100 0.092 0.000 0.629 63 G HN 0.715 nan 8.290 nan 0.000 0.517 64 H N -1.099 118.066 119.070 0.158 0.000 3.622 64 H HA 0.718 5.277 4.556 0.005 0.000 0.259 64 H C 0.698 176.140 175.328 0.189 0.000 1.145 64 H CA 0.902 57.120 56.048 0.283 0.000 1.178 64 H CB 0.376 30.241 29.762 0.172 0.000 1.542 64 H HN 1.536 nan 8.280 nan 0.000 0.586 65 A N 1.063 123.865 122.820 -0.030 0.000 2.428 65 A HA 0.455 4.770 4.320 -0.007 0.000 0.304 65 A C -2.036 175.587 177.584 0.065 0.000 1.085 65 A CA -0.585 51.460 52.037 0.013 0.000 0.605 65 A CB 0.193 19.129 19.000 -0.107 0.000 1.393 65 A HN 0.253 nan 8.150 nan 0.000 0.541 66 F N 0.223 120.216 119.950 0.072 0.000 2.520 66 F HA 0.772 5.282 4.527 -0.028 0.000 0.322 66 F C -0.501 175.284 175.800 -0.026 0.000 1.103 66 F CA -0.822 57.144 58.000 -0.058 0.000 0.926 66 F CB 1.466 40.381 39.000 -0.142 0.000 1.154 66 F HN 0.504 nan 8.300 nan 0.000 0.453 67 N N 2.202 120.891 118.700 -0.019 0.000 2.362 67 N HA 0.575 5.311 4.740 -0.007 0.000 0.298 67 N C -1.651 173.728 175.510 -0.219 0.000 1.048 67 N CA -0.972 52.013 53.050 -0.109 0.000 0.858 67 N CB 2.760 41.197 38.487 -0.084 0.000 1.218 67 N HN 0.412 nan 8.380 nan 0.000 0.488 68 V N 2.168 121.825 119.914 -0.427 0.000 2.370 68 V HA 0.230 4.345 4.120 -0.007 0.000 0.283 68 V C -0.126 175.736 176.094 -0.385 0.000 1.023 68 V CA -0.556 61.390 62.300 -0.590 0.000 0.857 68 V CB 1.221 32.404 31.823 -1.066 0.000 0.985 68 V HN 0.654 nan 8.190 nan 0.000 0.443 69 E N 3.879 123.896 120.200 -0.305 0.000 2.204 69 E HA 0.626 4.971 4.350 -0.007 0.000 0.276 69 E C -1.398 175.021 176.600 -0.301 0.000 0.974 69 E CA -0.358 55.948 56.400 -0.156 0.000 0.815 69 E CB 1.852 31.490 29.700 -0.104 0.000 1.119 69 E HN 0.506 nan 8.360 nan 0.000 0.393 70 F N 0.658 120.593 119.950 -0.025 0.000 2.538 70 F HA 0.168 4.691 4.527 -0.007 0.000 0.325 70 F C 0.323 176.140 175.800 0.028 0.000 1.066 70 F CA -1.096 56.908 58.000 0.008 0.000 0.946 70 F CB 1.250 40.244 39.000 -0.010 0.000 1.199 70 F HN 0.298 nan 8.300 nan 0.000 0.473 71 D N 1.953 122.480 120.400 0.213 0.000 2.346 71 D HA 0.047 4.682 4.640 -0.007 0.000 0.260 71 D C -0.288 176.124 176.300 0.187 0.000 1.252 71 D CA 0.010 54.104 54.000 0.157 0.000 0.895 71 D CB 0.329 41.198 40.800 0.114 0.000 1.097 71 D HN 0.526 nan 8.370 nan 0.000 0.489 72 D N 1.147 121.675 120.400 0.212 0.000 2.892 72 D HA -0.004 4.631 4.640 -0.007 0.000 0.291 72 D C 0.753 177.222 176.300 0.282 0.000 1.341 72 D CA -0.380 53.773 54.000 0.255 0.000 0.844 72 D CB -0.196 40.857 40.800 0.421 0.000 1.093 72 D HN 0.172 nan 8.370 nan 0.000 0.480 73 S N -0.870 114.942 115.700 0.186 0.000 2.478 73 S HA 0.060 4.525 4.470 -0.007 0.000 0.222 73 S C 0.714 175.390 174.600 0.126 0.000 1.008 73 S CA 0.111 58.406 58.200 0.158 0.000 0.928 73 S CB 0.025 63.291 63.200 0.110 0.000 0.781 73 S HN 0.311 nan 8.310 nan 0.000 0.518 74 Q N 0.098 119.956 119.800 0.096 0.000 2.511 74 Q HA 0.358 4.694 4.340 -0.007 0.000 0.289 74 Q C -1.978 174.038 176.000 0.026 0.000 1.021 74 Q CA -0.921 54.915 55.803 0.056 0.000 0.785 74 Q CB 1.147 29.913 28.738 0.047 0.000 1.472 74 Q HN 0.005 nan 8.270 nan 0.000 0.411 75 D N 1.673 122.072 120.400 -0.002 0.000 2.598 75 D HA 0.035 4.670 4.640 -0.007 0.000 0.231 75 D C 0.211 176.514 176.300 0.005 0.000 1.127 75 D CA 0.585 54.570 54.000 -0.025 0.000 1.126 75 D CB 0.270 41.045 40.800 -0.041 0.000 1.124 75 D HN 0.294 nan 8.370 nan 0.000 0.485 76 K N 0.282 120.696 120.400 0.024 0.000 2.190 76 K HA 0.242 4.557 4.320 -0.007 0.000 0.202 76 K C 0.620 177.261 176.600 0.068 0.000 1.045 76 K CA 0.326 56.643 56.287 0.049 0.000 0.976 76 K CB 0.644 33.187 32.500 0.072 0.000 0.849 76 K HN 0.149 nan 8.250 nan 0.000 0.468 77 A N 1.911 124.768 122.820 0.062 0.000 2.363 77 A HA 0.502 4.818 4.320 -0.007 0.000 0.296 77 A C -0.626 177.066 177.584 0.180 0.000 1.237 77 A CA -0.661 51.462 52.037 0.143 0.000 0.773 77 A CB 0.737 19.677 19.000 -0.100 0.000 1.153 77 A HN 0.032 nan 8.150 nan 0.000 0.473 78 V N 0.697 120.738 119.914 0.212 0.000 2.962 78 V HA 0.833 4.948 4.120 -0.007 0.000 0.313 78 V C -0.823 175.283 176.094 0.021 0.000 1.099 78 V CA -0.956 61.417 62.300 0.121 0.000 0.971 78 V CB 1.855 33.681 31.823 0.006 0.000 1.028 78 V HN 0.867 nan 8.190 nan 0.000 0.430 79 L N 3.124 124.316 121.223 -0.052 0.000 2.365 79 L HA 0.819 5.155 4.340 -0.007 0.000 0.273 79 L C -0.482 176.279 176.870 -0.182 0.000 1.000 79 L CA -0.434 54.254 54.840 -0.254 0.000 0.819 79 L CB 1.809 43.522 42.059 -0.576 0.000 1.284 79 L HN 1.151 nan 8.230 nan 0.000 0.418 80 K N 2.827 123.113 120.400 -0.190 0.000 2.507 80 K HA 0.830 5.146 4.320 -0.007 0.000 0.284 80 K C -0.184 176.326 176.600 -0.150 0.000 1.038 80 K CA -0.263 55.949 56.287 -0.124 0.000 0.903 80 K CB 1.351 33.809 32.500 -0.069 0.000 1.531 80 K HN 0.768 nan 8.250 nan 0.000 0.430 81 G N -0.561 108.178 108.800 -0.102 0.000 2.645 81 G HA2 0.168 4.124 3.960 -0.007 0.000 0.239 81 G HA3 0.168 4.124 3.960 -0.007 0.000 0.239 81 G C 0.592 175.417 174.900 -0.126 0.000 1.331 81 G CA 0.494 45.538 45.100 -0.092 0.000 0.890 81 G HN 1.892 nan 8.290 nan 0.000 0.572 82 G N -1.043 107.703 108.800 -0.091 0.000 2.550 82 G HA2 -0.013 3.943 3.960 -0.007 0.000 0.277 82 G HA3 -0.013 3.943 3.960 -0.007 0.000 0.277 82 G C -0.415 174.476 174.900 -0.016 0.000 1.190 82 G CA 1.535 46.587 45.100 -0.079 0.000 0.971 82 G HN 1.616 nan 8.290 nan 0.000 0.559 83 P HA 0.260 nan 4.420 nan 0.000 0.255 83 P C 0.780 178.050 177.300 -0.050 0.000 1.248 83 P CA 0.164 63.263 63.100 -0.001 0.000 0.807 83 P CB 0.087 31.813 31.700 0.044 0.000 1.150 84 L N 0.718 121.872 121.223 -0.114 0.000 2.395 84 L HA 0.293 4.629 4.340 -0.007 0.000 0.269 84 L C 0.319 177.194 176.870 0.008 0.000 1.133 84 L CA -0.055 54.726 54.840 -0.099 0.000 0.812 84 L CB 0.302 42.205 42.059 -0.260 0.000 1.125 84 L HN -0.217 nan 8.230 nan 0.000 0.452 85 D N 2.593 123.054 120.400 0.102 0.000 2.453 85 D HA 0.519 5.155 4.640 -0.007 0.000 0.238 85 D C 0.395 176.763 176.300 0.113 0.000 1.088 85 D CA 0.360 54.413 54.000 0.088 0.000 0.854 85 D CB 1.723 42.561 40.800 0.063 0.000 1.076 85 D HN 0.771 nan 8.370 nan 0.000 0.533 86 G N 2.068 110.896 108.800 0.048 0.000 2.660 86 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.247 86 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.247 86 G C -0.490 174.437 174.900 0.044 0.000 1.328 86 G CA -0.903 44.190 45.100 -0.012 0.000 0.884 86 G HN 0.378 nan 8.290 nan 0.000 0.531 87 T N 0.843 115.365 114.554 -0.053 0.000 2.795 87 T HA 0.605 4.951 4.350 -0.007 0.000 0.282 87 T C -0.986 173.620 174.700 -0.157 0.000 0.980 87 T CA 0.056 62.128 62.100 -0.046 0.000 1.012 87 T CB 1.136 69.944 68.868 -0.100 0.000 0.936 87 T HN 0.489 nan 8.240 nan 0.000 0.457 88 Y N 2.024 122.217 120.300 -0.178 0.000 2.328 88 Y HA 0.444 4.988 4.550 -0.009 0.000 0.337 88 Y C 0.857 176.648 175.900 -0.182 0.000 0.966 88 Y CA -1.067 56.920 58.100 -0.188 0.000 1.136 88 Y CB 1.117 39.489 38.460 -0.146 0.000 1.170 88 Y HN 0.363 nan 8.280 nan 0.000 0.470 89 R N 2.850 123.147 120.500 -0.338 0.000 2.297 89 R HA 0.347 4.683 4.340 -0.007 0.000 0.308 89 R C -0.854 175.319 176.300 -0.211 0.000 1.029 89 R CA -1.064 54.825 56.100 -0.351 0.000 0.929 89 R CB 1.067 30.929 30.300 -0.730 0.000 1.046 89 R HN 0.535 nan 8.270 nan 0.000 0.461 90 L N 4.086 125.222 121.223 -0.145 0.000 2.455 90 L HA 0.062 4.398 4.340 -0.007 0.000 0.272 90 L C 0.492 177.271 176.870 -0.152 0.000 1.174 90 L CA 0.890 55.478 54.840 -0.420 0.000 0.869 90 L CB 0.466 42.112 42.059 -0.688 0.000 1.130 90 L HN 0.809 nan 8.230 nan 0.000 0.474 91 I N 1.943 122.496 120.570 -0.028 0.000 3.812 91 I HA 0.188 4.353 4.170 -0.007 0.000 0.292 91 I C -0.410 175.792 176.117 0.141 0.000 1.206 91 I CA 0.036 61.424 61.300 0.146 0.000 1.370 91 I CB 0.350 38.487 38.000 0.229 0.000 1.328 91 I HN 0.883 nan 8.210 nan 0.000 0.453 92 Q N 0.534 120.380 119.800 0.077 0.000 2.738 92 Q HA 0.401 4.736 4.340 -0.007 0.000 0.301 92 Q C -1.364 174.716 176.000 0.134 0.000 0.901 92 Q CA -0.723 55.172 55.803 0.155 0.000 0.756 92 Q CB 1.352 30.128 28.738 0.063 0.000 1.463 92 Q HN 0.168 nan 8.270 nan 0.000 0.432 93 F N -1.323 118.688 119.950 0.102 0.000 2.599 93 F HA 0.941 5.468 4.527 -0.001 0.000 0.311 93 F C -0.672 175.043 175.800 -0.142 0.000 1.076 93 F CA -0.636 57.296 58.000 -0.113 0.000 0.937 93 F CB 1.929 40.839 39.000 -0.150 0.000 1.282 93 F HN 0.895 nan 8.300 nan 0.000 0.460 94 H N -0.548 118.548 119.070 0.043 0.000 2.918 94 H HA 0.669 5.224 4.556 -0.001 0.000 0.303 94 H C -2.300 172.839 175.328 -0.314 0.000 1.380 94 H CA -1.109 54.831 56.048 -0.180 0.000 1.134 94 H CB 1.922 31.600 29.762 -0.141 0.000 1.842 94 H HN 0.655 nan 8.280 nan 0.000 0.533 95 F N -0.375 119.565 119.950 -0.017 0.000 2.620 95 F HA 0.487 5.005 4.527 -0.015 0.000 0.320 95 F C -0.066 175.774 175.800 0.068 0.000 1.069 95 F CA -0.701 57.386 58.000 0.145 0.000 0.953 95 F CB 1.974 41.191 39.000 0.362 0.000 1.322 95 F HN 0.436 nan 8.300 nan 0.000 0.479 96 H N 0.126 119.568 119.070 0.621 0.000 2.667 96 H HA 0.352 4.907 4.556 -0.002 0.000 0.353 96 H C -1.565 174.096 175.328 0.555 0.000 1.072 96 H CA -0.895 55.382 56.048 0.381 0.000 1.214 96 H CB 2.071 32.044 29.762 0.353 0.000 1.600 96 H HN 0.812 nan 8.280 nan 0.000 0.527 97 W N 1.872 123.446 121.300 0.458 0.000 3.047 97 W HA 0.714 5.358 4.660 -0.027 0.000 0.341 97 W C -0.736 176.013 176.519 0.384 0.000 1.225 97 W CA -1.336 56.227 57.345 0.363 0.000 1.150 97 W CB 0.590 30.262 29.460 0.354 0.000 1.470 97 W HN 0.669 nan 8.180 nan 0.000 0.578 98 G N -0.235 108.848 108.800 0.471 0.000 2.667 98 G HA2 0.424 4.379 3.960 -0.007 0.000 0.310 98 G HA3 0.424 4.379 3.960 -0.007 0.000 0.310 98 G C 0.251 175.379 174.900 0.379 0.000 1.259 98 G CA -0.429 44.920 45.100 0.414 0.000 1.019 98 G HN 0.892 nan 8.290 nan 0.000 0.496 99 S N -1.353 114.531 115.700 0.307 0.000 2.470 99 S HA 0.221 4.686 4.470 -0.007 0.000 0.225 99 S C 0.709 175.416 174.600 0.179 0.000 1.006 99 S CA 0.291 58.634 58.200 0.238 0.000 0.934 99 S CB -0.167 63.154 63.200 0.201 0.000 0.778 99 S HN 0.219 nan 8.310 nan 0.000 0.517 100 L N 1.093 122.415 121.223 0.165 0.000 2.303 100 L HA 0.531 4.867 4.340 -0.007 0.000 0.256 100 L C 0.136 177.059 176.870 0.089 0.000 1.034 100 L CA -0.445 54.459 54.840 0.107 0.000 0.832 100 L CB 0.898 43.008 42.059 0.085 0.000 1.403 100 L HN -0.044 nan 8.230 nan 0.000 0.419 101 D N 0.661 121.093 120.400 0.053 0.000 2.312 101 D HA -0.022 4.614 4.640 -0.007 0.000 0.211 101 D C 1.670 177.975 176.300 0.008 0.000 0.964 101 D CA 1.004 55.024 54.000 0.034 0.000 0.877 101 D CB 0.295 41.106 40.800 0.018 0.000 0.924 101 D HN 0.826 nan 8.370 nan 0.000 0.515 102 G N 0.114 108.912 108.800 -0.004 0.000 2.920 102 G HA2 -0.014 3.942 3.960 -0.007 0.000 0.208 102 G HA3 -0.014 3.942 3.960 -0.007 0.000 0.208 102 G C 0.447 175.293 174.900 -0.090 0.000 1.159 102 G CA -0.002 45.069 45.100 -0.049 0.000 0.784 102 G HN 0.351 nan 8.290 nan 0.000 0.535 103 Q N -3.300 116.452 119.800 -0.080 0.000 2.534 103 Q HA 0.637 4.973 4.340 -0.007 0.000 0.290 103 Q C 0.075 175.934 176.000 -0.235 0.000 0.991 103 Q CA -0.564 55.097 55.803 -0.236 0.000 0.783 103 Q CB 1.670 30.306 28.738 -0.169 0.000 1.470 103 Q HN 0.281 nan 8.270 nan 0.000 0.406 104 G N 0.642 109.093 108.800 -0.583 0.000 3.768 104 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.214 104 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.214 104 G C 0.105 174.914 174.900 -0.152 0.000 1.058 104 G CA 0.080 45.033 45.100 -0.246 0.000 0.890 104 G HN 1.104 nan 8.290 nan 0.000 0.393 105 S N 0.535 116.189 115.700 -0.078 0.000 2.589 105 S HA 0.548 5.014 4.470 -0.007 0.000 0.265 105 S C 0.802 175.425 174.600 0.038 0.000 1.342 105 S CA 0.842 59.142 58.200 0.165 0.000 1.005 105 S CB 1.920 65.348 63.200 0.381 0.000 0.909 105 S HN 0.433 nan 8.310 nan 0.000 0.555 106 E N 0.247 120.578 120.200 0.219 0.000 2.152 106 E HA 0.081 4.427 4.350 -0.007 0.000 0.195 106 E C -0.146 176.457 176.600 0.005 0.000 0.934 106 E CA 0.246 56.709 56.400 0.105 0.000 0.869 106 E CB -0.114 29.610 29.700 0.039 0.000 0.842 106 E HN 0.770 nan 8.360 nan 0.000 0.472 107 H N 0.708 119.905 119.070 0.213 0.000 2.607 107 H HA 0.188 4.739 4.556 -0.008 0.000 0.367 107 H C 0.085 175.541 175.328 0.213 0.000 1.181 107 H CA 0.382 56.544 56.048 0.191 0.000 1.402 107 H CB 1.009 30.924 29.762 0.256 0.000 1.474 107 H HN 0.025 nan 8.280 nan 0.000 0.596 108 T N -1.338 113.308 114.554 0.154 0.000 2.901 108 T HA 0.638 4.984 4.350 -0.007 0.000 0.293 108 T C -0.937 173.723 174.700 -0.068 0.000 1.084 108 T CA -1.013 61.074 62.100 -0.023 0.000 1.008 108 T CB 1.216 70.030 68.868 -0.090 0.000 1.170 108 T HN 0.285 nan 8.240 nan 0.000 0.509 109 V N 2.051 121.879 119.914 -0.144 0.000 2.409 109 V HA 0.390 4.505 4.120 -0.007 0.000 0.290 109 V C -0.527 175.487 176.094 -0.132 0.000 1.017 109 V CA -0.672 61.538 62.300 -0.152 0.000 0.841 109 V CB 0.817 32.612 31.823 -0.048 0.000 1.003 109 V HN 1.108 nan 8.190 nan 0.000 0.426 110 D N 4.278 124.598 120.400 -0.132 0.000 2.772 110 D HA -0.174 4.462 4.640 -0.007 0.000 0.233 110 D C 1.054 177.303 176.300 -0.085 0.000 1.143 110 D CA 1.043 54.995 54.000 -0.079 0.000 0.700 110 D CB -0.448 40.332 40.800 -0.032 0.000 1.076 110 D HN 0.820 nan 8.370 nan 0.000 0.430 111 K N -2.576 117.761 120.400 -0.105 0.000 3.553 111 K HA -0.252 4.063 4.320 -0.007 0.000 0.303 111 K C 0.511 177.024 176.600 -0.145 0.000 1.327 111 K CA 1.248 57.471 56.287 -0.107 0.000 0.983 111 K CB -1.375 31.078 32.500 -0.079 0.000 1.275 111 K HN 0.580 nan 8.250 nan 0.000 0.453 112 K N 2.360 122.648 120.400 -0.187 0.000 2.339 112 K HA 0.141 4.456 4.320 -0.007 0.000 0.286 112 K C -0.440 175.933 176.600 -0.378 0.000 1.050 112 K CA 0.059 56.168 56.287 -0.297 0.000 0.956 112 K CB 0.531 32.809 32.500 -0.370 0.000 0.990 112 K HN -0.028 nan 8.250 nan 0.000 0.475 113 K N 3.560 123.736 120.400 -0.374 0.000 2.159 113 K HA 0.215 4.531 4.320 -0.007 0.000 0.266 113 K C -1.035 175.318 176.600 -0.411 0.000 0.975 113 K CA -0.639 55.449 56.287 -0.333 0.000 0.865 113 K CB 0.987 33.309 32.500 -0.297 0.000 1.087 113 K HN 0.396 nan 8.250 nan 0.000 0.446 114 Y N -0.112 120.070 120.300 -0.196 0.000 2.488 114 Y HA 0.230 4.775 4.550 -0.008 0.000 0.325 114 Y C 1.316 177.197 175.900 -0.032 0.000 1.204 114 Y CA -0.445 57.596 58.100 -0.098 0.000 1.229 114 Y CB 1.378 39.802 38.460 -0.060 0.000 1.274 114 Y HN 0.737 nan 8.280 nan 0.000 0.493 115 A N 1.309 124.254 122.820 0.209 0.000 1.972 115 A HA 0.290 4.606 4.320 -0.007 0.000 0.219 115 A C 0.878 178.587 177.584 0.208 0.000 1.169 115 A CA 1.812 53.934 52.037 0.142 0.000 0.635 115 A CB -0.525 18.535 19.000 0.100 0.000 0.810 115 A HN 0.795 nan 8.150 nan 0.000 0.446 116 A N -1.914 121.078 122.820 0.287 0.000 2.564 116 A HA 0.673 4.989 4.320 -0.007 0.000 0.291 116 A C -1.004 176.839 177.584 0.432 0.000 1.102 116 A CA -0.163 52.111 52.037 0.395 0.000 0.660 116 A CB 0.751 20.000 19.000 0.416 0.000 1.283 116 A HN 0.237 nan 8.150 nan 0.000 0.430 117 E N -0.065 120.417 120.200 0.470 0.000 2.291 117 E HA 0.493 4.839 4.350 -0.007 0.000 0.276 117 E C -2.094 174.617 176.600 0.184 0.000 0.896 117 E CA -0.653 55.940 56.400 0.323 0.000 0.774 117 E CB 1.752 31.645 29.700 0.321 0.000 1.227 117 E HN 0.699 nan 8.360 nan 0.000 0.413 118 L N 4.915 126.143 121.223 0.008 0.000 2.264 118 L HA 0.424 4.759 4.340 -0.007 0.000 0.289 118 L C -1.537 175.179 176.870 -0.258 0.000 1.044 118 L CA -0.087 54.569 54.840 -0.307 0.000 0.807 118 L CB 0.604 42.493 42.059 -0.283 0.000 1.192 118 L HN 0.611 nan 8.230 nan 0.000 0.425 119 H N 5.117 124.051 119.070 -0.227 0.000 2.505 119 H HA 0.557 5.108 4.556 -0.009 0.000 0.338 119 H C -1.046 174.144 175.328 -0.230 0.000 1.057 119 H CA -0.815 55.153 56.048 -0.133 0.000 1.202 119 H CB 1.411 31.192 29.762 0.032 0.000 1.466 119 H HN 0.455 nan 8.280 nan 0.000 0.499 120 L N 4.201 125.444 121.223 0.032 0.000 2.262 120 L HA 0.286 4.621 4.340 -0.007 0.000 0.288 120 L C -0.500 176.369 176.870 -0.003 0.000 1.035 120 L CA -0.502 54.332 54.840 -0.010 0.000 0.820 120 L CB 1.039 43.111 42.059 0.022 0.000 1.204 120 L HN 0.396 nan 8.230 nan 0.000 0.424 121 V N 2.736 122.599 119.914 -0.086 0.000 2.439 121 V HA 0.453 4.569 4.120 -0.007 0.000 0.282 121 V C -0.453 175.575 176.094 -0.110 0.000 1.039 121 V CA -0.649 61.664 62.300 0.022 0.000 0.913 121 V CB 1.015 32.928 31.823 0.150 0.000 0.983 121 V HN 0.678 nan 8.190 nan 0.000 0.460 122 H N 3.239 122.402 119.070 0.156 0.000 2.768 122 H HA 0.625 5.178 4.556 -0.005 0.000 0.371 122 H C -0.863 174.710 175.328 0.407 0.000 1.151 122 H CA -0.579 55.581 56.048 0.186 0.000 1.165 122 H CB 1.738 31.565 29.762 0.108 0.000 1.722 122 H HN 0.805 nan 8.280 nan 0.000 0.543 123 W N 1.377 122.922 121.300 0.408 0.000 2.689 123 W HA 0.439 5.094 4.660 -0.008 0.000 0.340 123 W C -0.733 175.787 176.519 0.003 0.000 1.060 123 W CA -0.928 56.585 57.345 0.280 0.000 1.218 123 W CB 0.963 30.610 29.460 0.311 0.000 1.410 123 W HN 0.453 nan 8.180 nan 0.000 0.528 124 N N 2.838 121.498 118.700 -0.066 0.000 2.431 124 N HA 0.021 4.757 4.740 -0.007 0.000 0.265 124 N C 0.438 175.866 175.510 -0.137 0.000 1.184 124 N CA 0.493 53.189 53.050 -0.590 0.000 0.943 124 N CB 0.899 39.056 38.487 -0.551 0.000 1.080 124 N HN 0.531 nan 8.380 nan 0.000 0.477 128 Y N 2.066 122.406 120.300 0.066 0.000 2.471 128 Y HA 0.305 4.850 4.550 -0.008 0.000 0.286 128 Y C 1.893 177.840 175.900 0.078 0.000 1.188 128 Y CA 0.653 58.788 58.100 0.059 0.000 1.286 128 Y CB 0.363 38.836 38.460 0.022 0.000 1.072 128 Y HN 0.448 nan 8.280 nan 0.000 0.517 129 G N 0.712 109.669 108.800 0.262 0.000 2.674 129 G HA2 -0.402 3.553 3.960 -0.007 0.000 0.236 129 G HA3 -0.402 3.553 3.960 -0.007 0.000 0.236 129 G C 0.066 175.012 174.900 0.075 0.000 1.178 129 G CA 1.080 46.310 45.100 0.217 0.000 0.721 129 G HN 0.567 nan 8.290 nan 0.000 0.515 130 D N -2.518 117.734 120.400 -0.246 0.000 2.626 130 D HA 0.593 5.228 4.640 -0.007 0.000 0.278 130 D C 0.655 176.379 176.300 -0.960 0.000 1.211 130 D CA -0.336 53.223 54.000 -0.736 0.000 0.903 130 D CB 0.058 40.660 40.800 -0.331 0.000 1.408 130 D HN 0.186 nan 8.370 nan 0.000 0.454 131 F N 0.723 119.965 119.950 -1.181 0.000 2.084 131 F HA 0.107 4.632 4.527 -0.004 0.000 0.296 131 F C 2.295 177.880 175.800 -0.358 0.000 1.111 131 F CA 2.282 59.790 58.000 -0.821 0.000 1.224 131 F CB -0.572 38.040 39.000 -0.647 0.000 0.991 131 F HN 0.513 nan 8.300 nan 0.000 0.471 132 G N 0.554 109.221 108.800 -0.222 0.000 2.475 132 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.220 132 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.220 132 G C 1.738 176.492 174.900 -0.243 0.000 1.125 132 G CA 0.915 45.898 45.100 -0.195 0.000 0.755 132 G HN 0.229 nan 8.290 nan 0.000 0.565 133 K N 0.542 120.805 120.400 -0.228 0.000 2.137 133 K HA 0.233 4.549 4.320 -0.007 0.000 0.202 133 K C 2.877 179.311 176.600 -0.277 0.000 1.052 133 K CA 0.900 57.076 56.287 -0.185 0.000 0.961 133 K CB -0.525 31.929 32.500 -0.076 0.000 0.741 133 K HN 0.249 nan 8.250 nan 0.000 0.452 134 A N 1.651 124.304 122.820 -0.278 0.000 1.902 134 A HA -0.119 4.197 4.320 -0.007 0.000 0.217 134 A C 2.065 179.425 177.584 -0.372 0.000 1.181 134 A CA 1.781 53.663 52.037 -0.258 0.000 0.623 134 A CB -0.781 18.208 19.000 -0.018 0.000 0.818 134 A HN 0.149 nan 8.150 nan 0.000 0.443 135 V N -2.650 116.989 119.914 -0.458 0.000 3.590 135 V HA -0.018 4.097 4.120 -0.007 0.000 0.272 135 V C 1.038 176.979 176.094 -0.255 0.000 1.233 135 V CA 1.555 63.633 62.300 -0.371 0.000 1.182 135 V CB -1.098 30.459 31.823 -0.444 0.000 0.901 135 V HN 0.616 nan 8.190 nan 0.000 0.485 136 Q N -0.495 119.137 119.800 -0.281 0.000 2.189 136 Q HA 0.310 4.645 4.340 -0.007 0.000 0.223 136 Q C -0.114 175.736 176.000 -0.250 0.000 0.828 136 Q CA -0.100 55.571 55.803 -0.220 0.000 0.967 136 Q CB 0.770 29.389 28.738 -0.198 0.000 1.139 136 Q HN 0.618 nan 8.270 nan 0.000 0.497 137 Q N 0.282 119.885 119.800 -0.328 0.000 2.377 137 Q HA 0.243 4.579 4.340 -0.007 0.000 0.271 137 Q C -1.978 173.936 176.000 -0.144 0.000 1.077 137 Q CA -2.079 53.534 55.803 -0.317 0.000 0.820 137 Q CB 1.619 29.916 28.738 -0.736 0.000 1.347 137 Q HN -0.093 nan 8.270 nan 0.000 0.444 138 P HA -0.139 nan 4.420 nan 0.000 0.220 138 P C 0.193 177.521 177.300 0.047 0.000 1.148 138 P CA 1.392 64.494 63.100 0.004 0.000 0.803 138 P CB 0.387 32.101 31.700 0.024 0.000 0.782 139 D N -1.818 118.638 120.400 0.094 0.000 2.538 139 D HA 0.132 4.767 4.640 -0.007 0.000 0.231 139 D C 1.676 178.158 176.300 0.304 0.000 1.229 139 D CA -0.345 53.771 54.000 0.194 0.000 0.828 139 D CB -1.019 39.914 40.800 0.222 0.000 1.035 139 D HN 0.015 nan 8.370 nan 0.000 0.495 140 G N 0.440 109.343 108.800 0.173 0.000 2.422 140 G HA2 0.025 3.980 3.960 -0.007 0.000 0.218 140 G HA3 0.025 3.980 3.960 -0.007 0.000 0.218 140 G C 0.667 175.740 174.900 0.289 0.000 1.146 140 G CA 0.491 45.688 45.100 0.162 0.000 0.769 140 G HN 0.309 nan 8.290 nan 0.000 0.547 141 L N -0.723 120.666 121.223 0.277 0.000 2.333 141 L HA 0.752 5.087 4.340 -0.007 0.000 0.263 141 L C -0.597 176.351 176.870 0.130 0.000 1.014 141 L CA -1.165 53.858 54.840 0.304 0.000 0.820 141 L CB 2.482 44.624 42.059 0.139 0.000 1.352 141 L HN 0.038 nan 8.230 nan 0.000 0.421 142 A N 1.622 124.460 122.820 0.030 0.000 2.385 142 A HA 0.750 5.065 4.320 -0.007 0.000 0.290 142 A C -1.206 176.228 177.584 -0.250 0.000 1.094 142 A CA -0.422 51.395 52.037 -0.367 0.000 0.729 142 A CB 1.492 20.004 19.000 -0.814 0.000 1.194 142 A HN 0.325 nan 8.150 nan 0.000 0.442 143 V N 3.287 122.910 119.914 -0.485 0.000 2.555 143 V HA 0.481 4.596 4.120 -0.007 0.000 0.302 143 V C -0.220 175.698 176.094 -0.294 0.000 1.038 143 V CA -0.581 61.453 62.300 -0.442 0.000 0.887 143 V CB 1.801 33.017 31.823 -1.010 0.000 0.991 143 V HN 0.825 nan 8.190 nan 0.000 0.434 144 L N 3.825 125.020 121.223 -0.047 0.000 2.287 144 L HA 0.780 5.115 4.340 -0.007 0.000 0.287 144 L C 0.457 177.396 176.870 0.115 0.000 1.022 144 L CA -0.161 54.677 54.840 -0.004 0.000 0.814 144 L CB 1.183 43.270 42.059 0.047 0.000 1.217 144 L HN 0.836 nan 8.230 nan 0.000 0.420 145 G N 5.959 114.857 108.800 0.163 0.000 2.372 145 G HA2 0.662 4.617 3.960 -0.007 0.000 0.323 145 G HA3 0.662 4.617 3.960 -0.007 0.000 0.323 145 G C -0.935 173.917 174.900 -0.079 0.000 1.152 145 G CA -0.424 44.810 45.100 0.222 0.000 0.906 145 G HN 0.539 nan 8.290 nan 0.000 0.460 146 I N 1.225 121.726 120.570 -0.116 0.000 2.498 146 I HA 0.385 4.551 4.170 -0.007 0.000 0.290 146 I C -0.911 175.107 176.117 -0.163 0.000 1.032 146 I CA -0.720 60.473 61.300 -0.178 0.000 1.073 146 I CB 2.249 40.213 38.000 -0.061 0.000 1.251 146 I HN 0.248 nan 8.210 nan 0.000 0.426 147 F N 5.568 125.497 119.950 -0.034 0.000 2.379 147 F HA 0.512 5.034 4.527 -0.008 0.000 0.332 147 F C -0.258 175.475 175.800 -0.112 0.000 1.096 147 F CA -0.742 57.166 58.000 -0.153 0.000 1.105 147 F CB 0.861 39.466 39.000 -0.659 0.000 1.189 147 F HN 0.097 nan 8.300 nan 0.000 0.515 148 L N 3.320 124.663 121.223 0.200 0.000 2.325 148 L HA 0.444 4.779 4.340 -0.007 0.000 0.281 148 L C -0.198 176.788 176.870 0.193 0.000 1.004 148 L CA -0.835 54.107 54.840 0.170 0.000 0.823 148 L CB 1.440 43.611 42.059 0.186 0.000 1.236 148 L HN 0.606 nan 8.230 nan 0.000 0.415 149 K N 1.799 122.297 120.400 0.164 0.000 2.258 149 K HA 0.862 5.178 4.320 -0.007 0.000 0.236 149 K C -1.108 175.550 176.600 0.097 0.000 1.008 149 K CA -0.949 55.461 56.287 0.206 0.000 0.869 149 K CB 1.937 34.584 32.500 0.244 0.000 1.171 149 K HN 0.144 nan 8.250 nan 0.000 0.447 150 V N 1.186 121.141 119.914 0.069 0.000 2.370 150 V HA 0.541 4.656 4.120 -0.007 0.000 0.279 150 V C 0.308 176.418 176.094 0.025 0.000 1.029 150 V CA 0.255 62.570 62.300 0.024 0.000 0.870 150 V CB 0.411 32.238 31.823 0.006 0.000 0.984 150 V HN 1.100 nan 8.190 nan 0.000 0.451 151 G N 3.422 112.231 108.800 0.016 0.000 3.206 151 G HA2 0.287 4.243 3.960 -0.007 0.000 0.146 151 G HA3 0.287 4.243 3.960 -0.007 0.000 0.146 151 G C -0.333 174.572 174.900 0.008 0.000 1.214 151 G CA -0.171 44.939 45.100 0.016 0.000 1.297 151 G HN 0.519 nan 8.290 nan 0.000 0.659 152 S N 0.711 116.419 115.700 0.013 0.000 2.592 152 S HA 0.622 5.087 4.470 -0.007 0.000 0.271 152 S C 0.726 175.332 174.600 0.011 0.000 1.326 152 S CA 0.164 58.370 58.200 0.011 0.000 1.024 152 S CB 1.262 64.470 63.200 0.014 0.000 0.921 152 S HN 1.084 nan 8.310 nan 0.000 0.527 153 A N 1.778 124.603 122.820 0.009 0.000 2.448 153 A HA 0.397 4.712 4.320 -0.007 0.000 0.239 153 A C 0.198 177.798 177.584 0.027 0.000 1.080 153 A CA 0.019 52.063 52.037 0.011 0.000 0.779 153 A CB 0.013 19.020 19.000 0.011 0.000 1.026 153 A HN 0.550 nan 8.150 nan 0.000 0.499 154 K N 2.257 122.680 120.400 0.039 0.000 2.473 154 K HA 0.385 4.701 4.320 -0.007 0.000 0.246 154 K C -2.034 174.614 176.600 0.081 0.000 1.011 154 K CA -2.380 53.944 56.287 0.063 0.000 0.984 154 K CB 1.166 33.715 32.500 0.083 0.000 1.250 154 K HN 0.312 nan 8.250 nan 0.000 0.454 155 P HA -0.207 nan 4.420 nan 0.000 0.215 155 P C 1.133 178.499 177.300 0.110 0.000 1.163 155 P CA 1.711 64.855 63.100 0.072 0.000 0.894 155 P CB 0.072 31.802 31.700 0.050 0.000 0.791 156 G N -0.281 108.589 108.800 0.116 0.000 2.499 156 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.221 156 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.221 156 G C 1.411 176.504 174.900 0.321 0.000 1.109 156 G CA 0.570 45.770 45.100 0.165 0.000 0.749 156 G HN 0.308 nan 8.290 nan 0.000 0.568 157 L N -0.350 121.048 121.223 0.291 0.000 2.567 157 L HA 0.341 4.677 4.340 -0.007 0.000 0.225 157 L C 2.398 179.428 176.870 0.267 0.000 1.119 157 L CA 0.905 55.952 54.840 0.344 0.000 0.871 157 L CB 0.127 42.341 42.059 0.258 0.000 1.036 157 L HN 0.192 nan 8.230 nan 0.000 0.459 158 Q N 0.242 120.168 119.800 0.211 0.000 2.124 158 Q HA -0.209 4.126 4.340 -0.007 0.000 0.202 158 Q C 2.025 178.123 176.000 0.163 0.000 0.977 158 Q CA 1.852 57.742 55.803 0.146 0.000 0.850 158 Q CB -0.035 28.766 28.738 0.105 0.000 0.901 158 Q HN 0.478 nan 8.270 nan 0.000 0.429 159 K N -0.936 119.611 120.400 0.245 0.000 2.103 159 K HA -0.115 4.201 4.320 -0.007 0.000 0.207 159 K C 1.970 178.727 176.600 0.261 0.000 1.048 159 K CA 1.425 57.867 56.287 0.259 0.000 0.930 159 K CB -0.115 32.593 32.500 0.347 0.000 0.716 159 K HN 0.079 nan 8.250 nan 0.000 0.444 160 V N 0.953 120.987 119.914 0.200 0.000 2.270 160 V HA -0.225 3.890 4.120 -0.007 0.000 0.245 160 V C 2.293 178.288 176.094 -0.164 0.000 1.043 160 V CA 1.471 63.752 62.300 -0.033 0.000 1.014 160 V CB -0.342 31.506 31.823 0.041 0.000 0.645 160 V HN 0.071 nan 8.190 nan 0.000 0.447 161 V N 0.386 120.273 119.914 -0.044 0.000 2.282 161 V HA -0.318 3.798 4.120 -0.007 0.000 0.249 161 V C 2.264 178.292 176.094 -0.109 0.000 1.057 161 V CA 2.394 64.647 62.300 -0.079 0.000 1.032 161 V CB -0.761 31.077 31.823 0.025 0.000 0.645 161 V HN 0.570 nan 8.190 nan 0.000 0.447 162 D N -0.696 119.680 120.400 -0.040 0.000 2.263 162 D HA -0.102 4.533 4.640 -0.007 0.000 0.208 162 D C 1.837 178.096 176.300 -0.067 0.000 0.971 162 D CA 1.160 55.139 54.000 -0.034 0.000 0.867 162 D CB 0.010 40.820 40.800 0.017 0.000 0.929 162 D HN 0.400 nan 8.370 nan 0.000 0.492 163 V N 0.487 120.336 119.914 -0.109 0.000 3.649 163 V HA 0.037 4.153 4.120 -0.007 0.000 0.275 163 V C 1.988 177.921 176.094 -0.268 0.000 1.281 163 V CA 0.215 62.425 62.300 -0.149 0.000 1.143 163 V CB -0.220 31.544 31.823 -0.098 0.000 0.892 163 V HN 0.106 nan 8.190 nan 0.000 0.441 164 L N -0.172 120.839 121.223 -0.353 0.000 2.021 164 L HA -0.219 4.116 4.340 -0.007 0.000 0.215 164 L C 2.343 179.049 176.870 -0.273 0.000 1.074 164 L CA 2.165 56.745 54.840 -0.433 0.000 0.760 164 L CB -0.846 40.906 42.059 -0.513 0.000 0.889 164 L HN 0.331 nan 8.230 nan 0.000 0.433 165 D N -0.306 119.977 120.400 -0.194 0.000 2.190 165 D HA -0.163 4.472 4.640 -0.007 0.000 0.200 165 D C 2.277 178.507 176.300 -0.117 0.000 0.992 165 D CA 1.419 55.341 54.000 -0.130 0.000 0.854 165 D CB -0.028 40.716 40.800 -0.093 0.000 0.936 165 D HN 0.235 nan 8.370 nan 0.000 0.462 166 S N -0.049 115.574 115.700 -0.129 0.000 2.489 166 S HA 0.006 4.472 4.470 -0.007 0.000 0.228 166 S C 1.593 176.122 174.600 -0.118 0.000 0.995 166 S CA 0.132 58.267 58.200 -0.108 0.000 0.934 166 S CB 0.123 63.265 63.200 -0.096 0.000 0.771 166 S HN 0.456 nan 8.310 nan 0.000 0.522 167 I N -1.810 118.666 120.570 -0.157 0.000 3.176 167 I HA 0.446 4.612 4.170 -0.007 0.000 0.339 167 I C 0.946 176.983 176.117 -0.133 0.000 1.505 167 I CA -0.443 60.770 61.300 -0.145 0.000 0.969 167 I CB 0.321 38.206 38.000 -0.192 0.000 1.636 167 I HN -0.126 nan 8.210 nan 0.000 0.523 168 K N 1.798 122.130 120.400 -0.112 0.000 2.103 168 K HA -0.092 4.223 4.320 -0.007 0.000 0.207 168 K C 0.862 177.426 176.600 -0.060 0.000 1.048 168 K CA 1.977 58.209 56.287 -0.092 0.000 0.930 168 K CB 0.066 32.523 32.500 -0.072 0.000 0.716 168 K HN 0.719 nan 8.250 nan 0.000 0.444 169 T N -1.928 112.600 114.554 -0.044 0.000 2.942 169 T HA 0.228 4.574 4.350 -0.007 0.000 0.289 169 T C -0.633 174.057 174.700 -0.017 0.000 1.044 169 T CA -1.084 61.004 62.100 -0.019 0.000 1.023 169 T CB 1.778 70.638 68.868 -0.012 0.000 1.123 169 T HN 0.075 nan 8.240 nan 0.000 0.512 170 K N 0.380 120.782 120.400 0.004 0.000 2.466 170 K HA 0.273 4.589 4.320 -0.007 0.000 0.278 170 K C 1.372 177.964 176.600 -0.013 0.000 1.048 170 K CA 1.407 57.695 56.287 0.002 0.000 1.088 170 K CB -0.814 31.701 32.500 0.024 0.000 0.884 170 K HN 1.124 nan 8.250 nan 0.000 0.478 171 G N 3.280 112.066 108.800 -0.024 0.000 2.232 171 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.226 171 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.226 171 G C -0.314 174.564 174.900 -0.036 0.000 0.996 171 G CA -0.311 44.773 45.100 -0.027 0.000 0.626 171 G HN 0.537 nan 8.290 nan 0.000 0.509 172 K N 1.514 121.888 120.400 -0.043 0.000 2.295 172 K HA 0.597 4.912 4.320 -0.007 0.000 0.270 172 K C 0.499 177.058 176.600 -0.068 0.000 1.011 172 K CA 0.725 56.980 56.287 -0.053 0.000 0.953 172 K CB 1.359 33.821 32.500 -0.064 0.000 0.956 172 K HN 0.965 nan 8.250 nan 0.000 0.477 173 S N -0.913 114.746 115.700 -0.068 0.000 2.556 173 S HA 0.821 5.286 4.470 -0.007 0.000 0.271 173 S C -1.408 173.148 174.600 -0.072 0.000 1.135 173 S CA -1.042 57.111 58.200 -0.078 0.000 0.858 173 S CB 2.115 65.277 63.200 -0.064 0.000 1.114 173 S HN 0.618 nan 8.310 nan 0.000 0.468 174 A N 1.318 124.090 122.820 -0.080 0.000 2.459 174 A HA 0.667 4.982 4.320 -0.007 0.000 0.296 174 A C -1.230 176.355 177.584 0.001 0.000 1.039 174 A CA -0.777 51.232 52.037 -0.047 0.000 0.698 174 A CB 0.792 19.754 19.000 -0.063 0.000 1.261 174 A HN 0.772 nan 8.150 nan 0.000 0.405 175 D N 0.627 121.041 120.400 0.023 0.000 2.571 175 D HA 0.210 4.846 4.640 -0.007 0.000 0.231 175 D C -0.785 175.609 176.300 0.158 0.000 1.133 175 D CA 1.741 55.771 54.000 0.049 0.000 0.862 175 D CB 0.161 40.974 40.800 0.021 0.000 1.179 175 D HN 0.427 nan 8.370 nan 0.000 0.474 176 F N 1.629 121.519 119.950 -0.101 0.000 3.159 176 F HA 0.100 4.630 4.527 0.006 0.000 0.394 176 F C -0.314 175.428 175.800 -0.097 0.000 1.214 176 F CA -0.470 57.466 58.000 -0.106 0.000 1.241 176 F CB 0.396 39.301 39.000 -0.158 0.000 2.238 176 F HN 0.181 nan 8.300 nan 0.000 0.658 177 T N -0.546 113.893 114.554 -0.192 0.000 2.902 177 T HA 0.353 4.698 4.350 -0.007 0.000 0.280 177 T C 0.378 174.955 174.700 -0.204 0.000 0.992 177 T CA -0.178 61.827 62.100 -0.159 0.000 1.015 177 T CB 1.225 70.044 68.868 -0.081 0.000 1.044 177 T HN 0.543 nan 8.240 nan 0.000 0.520 178 N N -0.992 117.643 118.700 -0.110 0.000 2.721 178 N HA -0.184 4.551 4.740 -0.007 0.000 0.249 178 N C -1.124 174.351 175.510 -0.059 0.000 1.072 178 N CA 0.488 53.497 53.050 -0.068 0.000 0.710 178 N CB -1.702 36.747 38.487 -0.063 0.000 0.993 178 N HN 0.640 nan 8.380 nan 0.000 0.547 179 F N 1.185 121.017 119.950 -0.196 0.000 2.410 179 F HA 0.368 4.895 4.527 0.001 0.000 0.349 179 F C 0.048 175.914 175.800 0.110 0.000 1.117 179 F CA -1.069 56.866 58.000 -0.109 0.000 1.104 179 F CB 0.885 39.737 39.000 -0.247 0.000 1.122 179 F HN -0.049 nan 8.300 nan 0.000 0.483 180 D N 8.596 128.551 120.400 -0.740 0.000 2.373 180 D HA 0.289 4.924 4.640 -0.007 0.000 0.227 180 D C -1.779 174.205 176.300 -0.527 0.000 1.091 180 D CA -2.419 51.330 54.000 -0.419 0.000 0.840 180 D CB 1.852 42.504 40.800 -0.248 0.000 1.060 180 D HN 0.281 nan 8.370 nan 0.000 0.502 181 P HA -0.060 nan 4.420 nan 0.000 0.226 181 P C 1.056 178.368 177.300 0.019 0.000 1.153 181 P CA 0.433 63.537 63.100 0.008 0.000 0.777 181 P CB 0.397 32.065 31.700 -0.053 0.000 0.794 182 R N -0.235 120.293 120.500 0.047 0.000 2.249 182 R HA -0.027 4.308 4.340 -0.007 0.000 0.230 182 R C 2.358 178.659 176.300 0.003 0.000 1.121 182 R CA 1.244 57.381 56.100 0.062 0.000 0.997 182 R CB -0.980 29.345 30.300 0.041 0.000 0.867 182 R HN 0.250 nan 8.270 nan 0.000 0.465 183 G N 0.059 108.829 108.800 -0.049 0.000 2.848 183 G HA2 -0.063 3.893 3.960 -0.007 0.000 0.208 183 G HA3 -0.063 3.893 3.960 -0.007 0.000 0.208 183 G C 1.112 176.039 174.900 0.044 0.000 1.152 183 G CA 0.011 45.103 45.100 -0.013 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N 0.190 121.439 121.223 0.045 0.000 2.640 184 L HA 0.382 4.718 4.340 -0.007 0.000 0.230 184 L C 0.428 177.316 176.870 0.031 0.000 1.123 184 L CA -0.203 54.670 54.840 0.055 0.000 0.900 184 L CB 0.070 42.133 42.059 0.006 0.000 1.146 184 L HN 0.055 nan 8.230 nan 0.000 0.484 185 L N 1.650 122.887 121.223 0.024 0.000 2.371 185 L HA 0.325 4.661 4.340 -0.007 0.000 0.272 185 L C -1.806 175.064 176.870 -0.000 0.000 1.124 185 L CA -1.787 53.057 54.840 0.007 0.000 0.816 185 L CB 0.286 42.343 42.059 -0.004 0.000 1.129 185 L HN -0.122 nan 8.230 nan 0.000 0.448 186 P HA 0.069 nan 4.420 nan 0.000 0.279 186 P C 0.216 177.499 177.300 -0.029 0.000 1.282 186 P CA -0.522 62.568 63.100 -0.016 0.000 0.788 186 P CB 0.835 32.520 31.700 -0.024 0.000 1.139 187 E N -0.198 119.983 120.200 -0.032 0.000 2.072 187 E HA -0.075 4.271 4.350 -0.007 0.000 0.191 187 E C 0.470 177.038 176.600 -0.053 0.000 0.985 187 E CA 0.596 56.973 56.400 -0.037 0.000 0.801 187 E CB -0.064 29.616 29.700 -0.033 0.000 0.750 187 E HN 0.337 nan 8.360 nan 0.000 0.452 188 S N -0.484 115.175 115.700 -0.069 0.000 2.585 188 S HA 0.295 4.761 4.470 -0.007 0.000 0.277 188 S C 0.395 174.941 174.600 -0.090 0.000 1.241 188 S CA -0.685 57.459 58.200 -0.093 0.000 1.041 188 S CB 1.012 64.126 63.200 -0.143 0.000 0.987 188 S HN 0.338 nan 8.310 nan 0.000 0.512 189 L N 2.680 123.859 121.223 -0.073 0.000 2.910 189 L HA 0.318 4.654 4.340 -0.007 0.000 0.252 189 L C -0.299 176.595 176.870 0.040 0.000 1.195 189 L CA -0.295 54.528 54.840 -0.028 0.000 1.003 189 L CB 0.068 42.111 42.059 -0.027 0.000 1.328 189 L HN 0.510 nan 8.230 nan 0.000 0.540 190 D N 1.448 121.780 120.400 -0.112 0.000 2.458 190 D HA 0.206 4.841 4.640 -0.007 0.000 0.243 190 D C -0.387 175.813 176.300 -0.167 0.000 1.146 190 D CA 0.731 54.577 54.000 -0.257 0.000 0.877 190 D CB 0.670 41.044 40.800 -0.709 0.000 1.176 190 D HN 0.140 nan 8.370 nan 0.000 0.461 191 Y N -0.908 119.326 120.300 -0.109 0.000 2.677 191 Y HA 0.680 5.226 4.550 -0.007 0.000 0.334 191 Y C -1.338 174.590 175.900 0.047 0.000 1.154 191 Y CA -1.450 56.610 58.100 -0.065 0.000 1.070 191 Y CB 1.202 39.657 38.460 -0.009 0.000 1.294 191 Y HN 0.222 nan 8.280 nan 0.000 0.475 192 W N 0.600 122.145 121.300 0.408 0.000 2.689 192 W HA 0.616 5.271 4.660 -0.009 0.000 0.340 192 W C -0.887 175.866 176.519 0.391 0.000 1.060 192 W CA -0.809 56.705 57.345 0.282 0.000 1.218 192 W CB 2.307 31.907 29.460 0.234 0.000 1.410 192 W HN 0.718 nan 8.180 nan 0.000 0.528 193 T N 2.122 117.012 114.554 0.559 0.000 2.916 193 T HA 0.687 5.033 4.350 -0.007 0.000 0.305 193 T C -1.654 173.299 174.700 0.422 0.000 1.119 193 T CA -0.205 62.155 62.100 0.432 0.000 1.008 193 T CB 1.525 70.612 68.868 0.365 0.000 1.129 193 T HN 0.353 nan 8.240 nan 0.000 0.480 194 Y N 1.221 121.659 120.300 0.230 0.000 2.656 194 Y HA 0.765 5.310 4.550 -0.008 0.000 0.334 194 Y C -3.318 172.713 175.900 0.218 0.000 1.179 194 Y CA -2.689 55.521 58.100 0.184 0.000 1.050 194 Y CB 0.411 38.962 38.460 0.152 0.000 1.308 194 Y HN 0.415 nan 8.280 nan 0.000 0.456 195 P HA 0.525 nan 4.420 nan 0.000 0.287 195 P C -0.348 177.053 177.300 0.168 0.000 1.294 195 P CA 0.294 63.441 63.100 0.078 0.000 0.776 195 P CB 1.560 33.335 31.700 0.124 0.000 0.889 196 G N 1.510 110.385 108.800 0.125 0.000 3.085 196 G HA2 0.698 4.654 3.960 -0.007 0.000 0.264 196 G HA3 0.698 4.654 3.960 -0.007 0.000 0.264 196 G C -0.997 174.079 174.900 0.293 0.000 1.206 196 G CA -0.495 44.798 45.100 0.322 0.000 0.809 196 G HN 0.574 nan 8.290 nan 0.000 0.592 197 S N -1.623 114.326 115.700 0.414 0.000 2.732 197 S HA 0.729 5.194 4.470 -0.007 0.000 0.293 197 S C -0.550 174.306 174.600 0.426 0.000 1.159 197 S CA -0.775 57.609 58.200 0.306 0.000 0.847 197 S CB 1.021 64.345 63.200 0.206 0.000 1.169 197 S HN 0.577 nan 8.310 nan 0.000 0.501 198 L N 1.280 122.650 121.223 0.244 0.000 2.452 198 L HA 0.308 4.644 4.340 -0.007 0.000 0.267 198 L C 1.664 178.703 176.870 0.281 0.000 1.188 198 L CA -0.006 55.002 54.840 0.280 0.000 0.821 198 L CB 0.867 43.019 42.059 0.155 0.000 1.102 198 L HN 1.096 nan 8.230 nan 0.000 0.470 199 T N -3.621 111.135 114.554 0.337 0.000 3.144 199 T HA 0.085 4.430 4.350 -0.007 0.000 0.249 199 T C 0.422 175.258 174.700 0.227 0.000 1.089 199 T CA 0.022 62.285 62.100 0.272 0.000 0.989 199 T CB -0.428 68.592 68.868 0.253 0.000 0.992 199 T HN 0.730 nan 8.240 nan 0.000 0.540 200 T N -1.313 113.236 114.554 -0.009 0.000 2.906 200 T HA 0.639 4.984 4.350 -0.007 0.000 0.295 200 T C -3.422 170.756 174.700 -0.868 0.000 1.061 200 T CA -2.399 59.383 62.100 -0.530 0.000 1.000 200 T CB 1.801 70.463 68.868 -0.342 0.000 1.103 200 T HN -0.236 nan 8.240 nan 0.000 0.486 201 P HA 0.147 nan 4.420 nan 0.000 0.267 201 P C -1.529 175.137 177.300 -1.056 0.000 1.200 201 P CA -1.099 60.969 63.100 -1.719 0.000 0.772 201 P CB 0.104 30.013 31.700 -2.984 0.000 0.855 202 P HA -0.015 nan 4.420 nan 0.000 0.244 202 P C 0.203 177.304 177.300 -0.331 0.000 1.211 202 P CA 0.414 63.176 63.100 -0.564 0.000 0.760 202 P CB -0.167 31.428 31.700 -0.175 0.000 0.961 203 L N -2.150 118.901 121.223 -0.287 0.000 3.829 203 L HA -0.199 4.136 4.340 -0.007 0.000 0.440 203 L C 0.282 177.146 176.870 -0.010 0.000 1.192 203 L CA 0.057 54.840 54.840 -0.095 0.000 0.848 203 L CB -2.150 39.866 42.059 -0.071 0.000 1.744 203 L HN 0.103 nan 8.230 nan 0.000 0.920 204 L N 0.720 121.933 121.223 -0.017 0.000 2.513 204 L HA 0.033 4.369 4.340 -0.007 0.000 0.272 204 L C 1.232 178.119 176.870 0.028 0.000 1.187 204 L CA 0.362 55.200 54.840 -0.003 0.000 0.895 204 L CB 0.138 42.174 42.059 -0.038 0.000 1.147 204 L HN 0.191 nan 8.230 nan 0.000 0.483 205 E N 3.016 123.238 120.200 0.036 0.000 1.979 205 E HA 0.103 4.449 4.350 -0.007 0.000 0.285 205 E C -0.061 176.558 176.600 0.032 0.000 1.188 205 E CA -0.250 56.186 56.400 0.060 0.000 1.214 205 E CB 0.151 29.891 29.700 0.065 0.000 1.210 205 E HN 0.689 nan 8.360 nan 0.000 0.477 206 C N 0.769 120.079 119.300 0.017 0.000 3.491 206 C HA 0.195 4.650 4.460 -0.007 0.000 0.298 206 C C 0.689 175.676 174.990 -0.005 0.000 1.424 206 C CA -0.487 58.526 59.018 -0.009 0.000 1.772 206 C CB -0.146 27.562 27.740 -0.053 0.000 2.447 206 C HN 0.267 nan 8.230 nan 0.000 0.670 207 V N 1.632 121.533 119.914 -0.022 0.000 2.472 207 V HA 0.387 4.503 4.120 -0.007 0.000 0.290 207 V C 0.161 176.154 176.094 -0.167 0.000 1.037 207 V CA 0.325 62.538 62.300 -0.145 0.000 0.908 207 V CB 1.557 33.216 31.823 -0.274 0.000 0.985 207 V HN 0.303 nan 8.190 nan 0.000 0.454 208 T N 4.361 118.759 114.554 -0.260 0.000 2.832 208 T HA 0.320 4.665 4.350 -0.007 0.000 0.313 208 T C -0.601 173.863 174.700 -0.392 0.000 1.035 208 T CA -0.093 61.858 62.100 -0.248 0.000 0.950 208 T CB -0.030 68.705 68.868 -0.222 0.000 0.984 208 T HN 0.556 nan 8.240 nan 0.000 0.486 209 W N 3.366 124.442 121.300 -0.373 0.000 2.316 209 W HA 0.608 5.261 4.660 -0.011 0.000 0.321 209 W C 0.112 176.523 176.519 -0.180 0.000 1.203 209 W CA -0.880 56.267 57.345 -0.330 0.000 1.214 209 W CB 0.581 29.764 29.460 -0.463 0.000 1.169 209 W HN 0.415 nan 8.180 nan 0.000 0.561 210 I N 4.129 124.765 120.570 0.110 0.000 2.517 210 I HA 0.179 4.345 4.170 -0.007 0.000 0.280 210 I C -0.952 175.251 176.117 0.143 0.000 1.061 210 I CA -0.887 60.452 61.300 0.064 0.000 1.091 210 I CB 0.930 38.807 38.000 -0.205 0.000 1.205 210 I HN -0.072 nan 8.210 nan 0.000 0.459 211 V N 6.199 126.270 119.914 0.262 0.000 2.370 211 V HA 0.332 4.448 4.120 -0.007 0.000 0.279 211 V C 0.451 176.686 176.094 0.235 0.000 1.029 211 V CA -0.691 61.710 62.300 0.168 0.000 0.870 211 V CB 1.675 33.593 31.823 0.158 0.000 0.984 211 V HN 0.441 nan 8.190 nan 0.000 0.451 212 L N 4.432 125.685 121.223 0.051 0.000 2.453 212 L HA 0.191 4.526 4.340 -0.007 0.000 0.272 212 L C 1.586 178.479 176.870 0.038 0.000 1.182 212 L CA 0.433 55.279 54.840 0.011 0.000 0.858 212 L CB 0.297 42.331 42.059 -0.041 0.000 1.120 212 L HN 0.787 nan 8.230 nan 0.000 0.474 213 K N 2.737 123.025 120.400 -0.188 0.000 2.025 213 K HA -0.117 4.199 4.320 -0.007 0.000 0.207 213 K C 0.693 177.291 176.600 -0.003 0.000 1.049 213 K CA 0.978 57.094 56.287 -0.285 0.000 0.933 213 K CB 0.208 32.187 32.500 -0.869 0.000 0.714 213 K HN 0.640 nan 8.250 nan 0.000 0.438 214 E N 2.030 122.178 120.200 -0.086 0.000 2.257 214 E HA 0.124 4.469 4.350 -0.007 0.000 0.278 214 E C -2.403 174.204 176.600 0.013 0.000 1.049 214 E CA -2.524 53.856 56.400 -0.032 0.000 0.876 214 E CB 0.951 30.605 29.700 -0.078 0.000 1.035 214 E HN 0.113 nan 8.360 nan 0.000 0.419 215 P HA 0.187 nan 4.420 nan 0.000 0.279 215 P C -0.491 176.825 177.300 0.026 0.000 1.252 215 P CA -0.300 62.804 63.100 0.006 0.000 0.811 215 P CB 0.579 32.233 31.700 -0.076 0.000 1.035 216 I N -1.749 118.845 120.570 0.041 0.000 2.498 216 I HA 0.641 4.807 4.170 -0.007 0.000 0.301 216 I C -0.028 176.127 176.117 0.063 0.000 0.984 216 I CA -0.868 60.463 61.300 0.052 0.000 1.204 216 I CB 1.868 39.907 38.000 0.064 0.000 1.362 216 I HN 0.254 nan 8.210 nan 0.000 0.471 217 S N 4.779 120.511 115.700 0.054 0.000 2.565 217 S HA 0.818 5.283 4.470 -0.007 0.000 0.290 217 S C -0.263 174.359 174.600 0.038 0.000 1.150 217 S CA -0.510 57.720 58.200 0.050 0.000 1.058 217 S CB 1.747 64.972 63.200 0.042 0.000 1.032 217 S HN 1.023 nan 8.310 nan 0.000 0.510 218 V N -0.488 119.435 119.914 0.015 0.000 3.007 218 V HA 0.883 4.999 4.120 -0.007 0.000 0.311 218 V C -0.062 176.012 176.094 -0.034 0.000 1.120 218 V CA -0.748 61.540 62.300 -0.019 0.000 0.980 218 V CB 1.323 33.102 31.823 -0.072 0.000 1.033 218 V HN 1.194 nan 8.190 nan 0.000 0.429 219 S N 1.309 116.982 115.700 -0.045 0.000 2.632 219 S HA 0.349 4.814 4.470 -0.007 0.000 0.271 219 S C 1.344 175.901 174.600 -0.072 0.000 1.260 219 S CA 0.341 58.516 58.200 -0.042 0.000 1.010 219 S CB 1.318 64.500 63.200 -0.029 0.000 0.965 219 S HN 1.491 nan 8.310 nan 0.000 0.534 220 S N 1.133 116.801 115.700 -0.052 0.000 2.374 220 S HA -0.184 4.282 4.470 -0.007 0.000 0.227 220 S C 1.907 176.462 174.600 -0.075 0.000 1.037 220 S CA 1.730 59.896 58.200 -0.057 0.000 1.024 220 S CB -0.772 62.410 63.200 -0.031 0.000 0.861 220 S HN 0.853 nan 8.310 nan 0.000 0.456 221 E N 0.937 121.100 120.200 -0.061 0.000 2.208 221 E HA -0.150 4.196 4.350 -0.007 0.000 0.193 221 E C 1.975 178.523 176.600 -0.087 0.000 0.988 221 E CA 0.838 57.202 56.400 -0.061 0.000 0.828 221 E CB -0.700 28.977 29.700 -0.037 0.000 0.763 221 E HN 0.698 nan 8.360 nan 0.000 0.478 222 Q N 0.793 120.526 119.800 -0.112 0.000 2.020 222 Q HA -0.034 4.301 4.340 -0.007 0.000 0.198 222 Q C 2.485 178.301 176.000 -0.307 0.000 0.974 222 Q CA 1.382 57.096 55.803 -0.147 0.000 0.829 222 Q CB -0.246 28.415 28.738 -0.129 0.000 0.894 222 Q HN 0.171 nan 8.270 nan 0.000 0.433 223 V N 1.412 121.083 119.914 -0.405 0.000 2.332 223 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 223 V C 2.121 178.025 176.094 -0.318 0.000 1.055 223 V CA 1.495 63.447 62.300 -0.581 0.000 1.038 223 V CB -0.419 31.169 31.823 -0.392 0.000 0.651 223 V HN 0.362 nan 8.190 nan 0.000 0.450 224 L N -0.429 120.691 121.223 -0.170 0.000 2.051 224 L HA -0.303 4.032 4.340 -0.007 0.000 0.214 224 L C 2.647 179.473 176.870 -0.073 0.000 1.076 224 L CA 2.334 57.123 54.840 -0.085 0.000 0.758 224 L CB -0.626 41.404 42.059 -0.049 0.000 0.890 224 L HN 0.333 nan 8.230 nan 0.000 0.433 225 K N -0.971 119.382 120.400 -0.078 0.000 2.209 225 K HA -0.169 4.146 4.320 -0.007 0.000 0.204 225 K C 1.970 178.522 176.600 -0.080 0.000 1.048 225 K CA 1.185 57.434 56.287 -0.064 0.000 0.940 225 K CB -0.173 32.292 32.500 -0.060 0.000 0.729 225 K HN 0.085 nan 8.250 nan 0.000 0.451 226 F N 1.345 121.019 119.950 -0.460 0.000 2.134 226 F HA -0.126 4.404 4.527 0.005 0.000 0.299 226 F C 1.997 177.531 175.800 -0.443 0.000 1.097 226 F CA 1.292 58.820 58.000 -0.785 0.000 1.264 226 F CB -0.341 37.899 39.000 -1.267 0.000 1.001 226 F HN -0.091 nan 8.300 nan 0.000 0.479 227 R N 0.169 120.656 120.500 -0.022 0.000 2.357 227 R HA -0.068 4.267 4.340 -0.007 0.000 0.202 227 R C 1.479 177.831 176.300 0.086 0.000 1.047 227 R CA 0.592 56.792 56.100 0.166 0.000 1.034 227 R CB -0.253 30.137 30.300 0.149 0.000 0.875 227 R HN 0.294 nan 8.270 nan 0.000 0.473 228 K N -0.069 120.338 120.400 0.012 0.000 2.393 228 K HA 0.078 4.394 4.320 -0.007 0.000 0.193 228 K C 0.014 176.598 176.600 -0.027 0.000 1.026 228 K CA -0.062 56.217 56.287 -0.013 0.000 1.064 228 K CB 0.314 32.791 32.500 -0.038 0.000 0.833 228 K HN -0.055 nan 8.250 nan 0.000 0.521 229 L N 1.387 122.601 121.223 -0.015 0.000 2.476 229 L HA 0.073 4.408 4.340 -0.007 0.000 0.255 229 L C 0.006 176.846 176.870 -0.050 0.000 1.218 229 L CA 0.456 55.277 54.840 -0.031 0.000 0.819 229 L CB 0.211 42.284 42.059 0.023 0.000 1.119 229 L HN 0.072 nan 8.230 nan 0.000 0.485 230 N N -0.070 118.592 118.700 -0.063 0.000 2.296 230 N HA 0.282 5.017 4.740 -0.007 0.000 0.294 230 N C -0.029 175.463 175.510 -0.029 0.000 1.033 230 N CA -0.541 52.478 53.050 -0.051 0.000 0.839 230 N CB 1.520 40.008 38.487 0.002 0.000 1.395 230 N HN 0.318 nan 8.380 nan 0.000 0.479 231 F N 0.541 120.527 119.950 0.059 0.000 2.187 231 F HA -0.062 4.440 4.527 -0.043 0.000 0.295 231 F C 1.725 177.530 175.800 0.009 0.000 1.091 231 F CA 0.216 58.239 58.000 0.039 0.000 1.308 231 F CB -0.289 38.736 39.000 0.042 0.000 1.030 231 F HN 0.486 nan 8.300 nan 0.000 0.487 232 N N 1.303 120.129 118.700 0.210 0.000 2.381 232 N HA 0.081 4.817 4.740 -0.007 0.000 0.241 232 N C 0.384 175.929 175.510 0.058 0.000 1.279 232 N CA 0.454 53.569 53.050 0.108 0.000 0.896 232 N CB 0.577 39.113 38.487 0.083 0.000 1.118 232 N HN 0.140 nan 8.380 nan 0.000 0.438 233 G N -0.539 108.282 108.800 0.034 0.000 2.537 233 G HA2 0.092 4.048 3.960 -0.007 0.000 0.273 233 G HA3 0.092 4.048 3.960 -0.007 0.000 0.273 233 G C -0.392 174.515 174.900 0.011 0.000 1.189 233 G CA -0.604 44.505 45.100 0.015 0.000 0.881 233 G HN 0.765 nan 8.290 nan 0.000 0.535 234 E N -0.197 120.003 120.200 0.002 0.000 2.498 234 E HA 0.326 4.671 4.350 -0.007 0.000 0.252 234 E C 1.219 177.819 176.600 0.000 0.000 1.025 234 E CA 0.944 57.343 56.400 -0.002 0.000 0.938 234 E CB -0.211 29.484 29.700 -0.009 0.000 0.947 234 E HN 1.007 nan 8.360 nan 0.000 0.478 235 G N 3.790 112.592 108.800 0.003 0.000 2.179 235 G HA2 -0.217 3.738 3.960 -0.007 0.000 0.220 235 G HA3 -0.217 3.738 3.960 -0.007 0.000 0.220 235 G C -0.157 174.747 174.900 0.006 0.000 0.990 235 G CA 0.088 45.190 45.100 0.003 0.000 0.646 235 G HN 0.575 nan 8.290 nan 0.000 0.517 236 E N 0.631 120.838 120.200 0.011 0.000 2.281 236 E HA 0.530 4.875 4.350 -0.007 0.000 0.262 236 E C -2.490 174.123 176.600 0.022 0.000 0.933 236 E CA -2.240 54.169 56.400 0.015 0.000 0.809 236 E CB 1.462 31.174 29.700 0.019 0.000 1.242 236 E HN 0.072 nan 8.360 nan 0.000 0.418 237 P HA -0.110 nan 4.420 nan 0.000 0.266 237 P C -0.811 176.516 177.300 0.044 0.000 1.186 237 P CA 0.403 63.522 63.100 0.031 0.000 0.767 237 P CB 0.389 32.108 31.700 0.030 0.000 0.820 238 E N 1.700 121.928 120.200 0.046 0.000 2.130 238 E HA 0.099 4.445 4.350 -0.007 0.000 0.284 238 E C -0.579 176.070 176.600 0.081 0.000 1.018 238 E CA -0.401 56.033 56.400 0.056 0.000 0.817 238 E CB 0.377 30.100 29.700 0.039 0.000 1.078 238 E HN 0.364 nan 8.360 nan 0.000 0.396 239 E N 6.244 126.515 120.200 0.119 0.000 2.101 239 E HA 0.185 4.530 4.350 -0.007 0.000 0.260 239 E C -0.634 176.066 176.600 0.167 0.000 0.897 239 E CA -0.609 55.903 56.400 0.187 0.000 0.744 239 E CB 0.668 30.536 29.700 0.279 0.000 1.140 239 E HN 0.592 nan 8.360 nan 0.000 0.419 240 L N 4.373 125.663 121.223 0.111 0.000 2.525 240 L HA 0.063 4.398 4.340 -0.007 0.000 0.278 240 L C 0.901 177.672 176.870 -0.165 0.000 1.218 240 L CA 0.462 55.316 54.840 0.023 0.000 0.878 240 L CB 0.277 42.377 42.059 0.067 0.000 1.127 240 L HN 0.606 nan 8.230 nan 0.000 0.492 241 M N 6.158 125.527 119.600 -0.385 0.000 2.383 241 M HA 0.355 4.831 4.480 -0.007 0.000 0.337 241 M C -0.724 175.452 176.300 -0.207 0.000 1.422 241 M CA -0.283 54.459 55.300 -0.930 0.000 1.333 241 M CB -0.078 32.153 32.600 -0.615 0.000 1.488 241 M HN 0.489 nan 8.290 nan 0.000 0.454 242 V N 1.011 120.822 119.914 -0.172 0.000 3.159 242 V HA 0.545 4.660 4.120 -0.007 0.000 0.308 242 V C -0.490 175.620 176.094 0.027 0.000 1.190 242 V CA -1.038 61.289 62.300 0.045 0.000 1.037 242 V CB 1.866 33.812 31.823 0.204 0.000 1.060 242 V HN 0.731 nan 8.190 nan 0.000 0.437 243 D N 2.483 122.942 120.400 0.097 0.000 2.740 243 D HA -0.157 4.478 4.640 -0.007 0.000 0.231 243 D C 0.202 176.308 176.300 -0.324 0.000 1.194 243 D CA 1.412 55.470 54.000 0.098 0.000 0.673 243 D CB -0.923 39.917 40.800 0.066 0.000 0.995 243 D HN 1.039 nan 8.370 nan 0.000 0.411 244 N N 0.208 118.668 118.700 -0.400 0.000 2.714 244 N HA 0.073 4.808 4.740 -0.007 0.000 0.298 244 N C -0.100 175.120 175.510 -0.484 0.000 1.298 244 N CA -0.687 51.737 53.050 -1.043 0.000 1.007 244 N CB -0.298 37.729 38.487 -0.766 0.000 1.318 244 N HN 0.457 nan 8.380 nan 0.000 0.516 245 W N -0.407 120.802 121.300 -0.153 0.000 2.781 245 W HA 0.571 5.227 4.660 -0.008 0.000 0.345 245 W C -0.609 176.077 176.519 0.280 0.000 1.085 245 W CA -1.060 56.371 57.345 0.144 0.000 1.198 245 W CB 0.870 30.395 29.460 0.109 0.000 1.423 245 W HN -0.156 nan 8.180 nan 0.000 0.532 246 R N 2.775 123.551 120.500 0.461 0.000 2.407 246 R HA 0.428 4.763 4.340 -0.007 0.000 0.303 246 R C -2.348 174.118 176.300 0.277 0.000 0.981 246 R CA -1.644 54.595 56.100 0.233 0.000 0.905 246 R CB 1.411 31.833 30.300 0.203 0.000 1.099 246 R HN 0.091 nan 8.270 nan 0.000 0.459 247 P HA -0.003 nan 4.420 nan 0.000 0.269 247 P C -1.029 176.304 177.300 0.055 0.000 1.209 247 P CA -0.018 63.190 63.100 0.179 0.000 0.776 247 P CB 0.734 32.463 31.700 0.049 0.000 0.876 248 A N 3.108 125.949 122.820 0.035 0.000 2.540 248 A HA 0.116 4.431 4.320 -0.007 0.000 0.239 248 A C 0.316 177.867 177.584 -0.055 0.000 1.061 248 A CA 0.186 52.193 52.037 -0.049 0.000 0.758 248 A CB -0.296 18.668 19.000 -0.061 0.000 0.991 248 A HN 0.431 nan 8.150 nan 0.000 0.502 249 Q N 0.939 120.694 119.800 -0.074 0.000 2.204 249 Q HA 0.496 4.832 4.340 -0.007 0.000 0.254 249 Q C -2.507 173.455 176.000 -0.064 0.000 0.981 249 Q CA -2.071 53.698 55.803 -0.058 0.000 0.897 249 Q CB 0.196 28.913 28.738 -0.036 0.000 1.273 249 Q HN 0.502 nan 8.270 nan 0.000 0.464 250 P HA 0.035 nan 4.420 nan 0.000 0.271 250 P C 0.487 177.760 177.300 -0.044 0.000 1.220 250 P CA -0.263 62.809 63.100 -0.045 0.000 0.768 250 P CB 0.525 32.204 31.700 -0.034 0.000 0.848 251 L N 3.610 124.797 121.223 -0.061 0.000 2.093 251 L HA -0.065 4.270 4.340 -0.007 0.000 0.208 251 L C 0.518 177.377 176.870 -0.019 0.000 1.085 251 L CA 1.336 56.136 54.840 -0.066 0.000 0.755 251 L CB -1.020 40.980 42.059 -0.098 0.000 0.904 251 L HN 0.400 nan 8.230 nan 0.000 0.435 252 K N 1.641 122.032 120.400 -0.014 0.000 3.689 252 K HA -0.321 3.995 4.320 -0.007 0.000 0.276 252 K C 0.662 177.270 176.600 0.012 0.000 0.932 252 K CA 0.670 56.957 56.287 0.000 0.000 0.758 252 K CB -2.007 30.499 32.500 0.010 0.000 1.500 252 K HN 0.907 nan 8.250 nan 0.000 0.448 253 N N -2.801 115.903 118.700 0.008 0.000 2.509 253 N HA -0.265 4.471 4.740 -0.007 0.000 0.201 253 N C -0.250 175.275 175.510 0.025 0.000 1.341 253 N CA 0.927 53.987 53.050 0.015 0.000 2.622 253 N CB -0.986 37.514 38.487 0.022 0.000 0.861 253 N HN 0.396 nan 8.380 nan 0.000 0.466 254 R N 2.235 122.758 120.500 0.038 0.000 2.644 254 R HA -0.011 4.325 4.340 -0.007 0.000 0.265 254 R C 0.189 176.515 176.300 0.043 0.000 0.985 254 R CA 0.996 57.135 56.100 0.064 0.000 1.097 254 R CB 0.139 30.500 30.300 0.103 0.000 0.931 254 R HN 0.460 nan 8.270 nan 0.000 0.419 255 Q N 2.419 122.260 119.800 0.068 0.000 2.337 255 Q HA 0.345 4.680 4.340 -0.007 0.000 0.266 255 Q C -1.007 175.046 176.000 0.089 0.000 1.023 255 Q CA -0.669 55.164 55.803 0.051 0.000 0.829 255 Q CB 1.394 30.159 28.738 0.045 0.000 1.306 255 Q HN 0.512 nan 8.270 nan 0.000 0.449 256 I N 4.064 124.666 120.570 0.053 0.000 2.325 256 I HA 0.264 4.429 4.170 -0.007 0.000 0.291 256 I C -0.170 176.016 176.117 0.116 0.000 1.019 256 I CA -0.295 61.061 61.300 0.094 0.000 1.302 256 I CB 0.917 38.904 38.000 -0.023 0.000 1.401 256 I HN 0.375 nan 8.210 nan 0.000 0.485 257 K N 5.313 125.816 120.400 0.172 0.000 2.123 257 K HA 0.783 5.099 4.320 -0.007 0.000 0.259 257 K C -0.585 176.101 176.600 0.143 0.000 0.960 257 K CA -0.677 55.676 56.287 0.110 0.000 0.872 257 K CB 2.149 34.682 32.500 0.055 0.000 1.079 257 K HN 0.656 nan 8.250 nan 0.000 0.440 258 A N 0.740 123.550 122.820 -0.016 0.000 2.350 258 A HA 0.309 4.625 4.320 -0.007 0.000 0.324 258 A C 0.457 177.807 177.584 -0.390 0.000 1.118 258 A CA -0.711 51.190 52.037 -0.227 0.000 0.783 258 A CB 1.031 19.760 19.000 -0.452 0.000 1.236 258 A HN 0.748 nan 8.150 nan 0.000 0.457 259 S N 0.499 115.912 115.700 -0.478 0.000 2.605 259 S HA 0.423 4.888 4.470 -0.007 0.000 0.217 259 S C 0.100 174.738 174.600 0.064 0.000 0.958 259 S CA 0.117 58.080 58.200 -0.394 0.000 0.919 259 S CB -0.933 61.764 63.200 -0.837 0.000 0.780 259 S HN 1.147 nan 8.310 nan 0.000 0.507 260 F N 0.000 119.952 119.950 0.004 0.000 2.286 260 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 260 F CA 0.000 58.044 58.000 0.074 0.000 1.383 260 F CB 0.000 38.922 39.000 -0.129 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574