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 1dca_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 PGSLCTPPLL 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 0.000 176.441 176.519 -0.129 0.000 1.175 5 W CA 0.000 57.304 57.345 -0.069 0.000 1.226 5 W CB 0.000 29.255 29.460 -0.342 0.000 1.126 6 G N 0.847 109.724 108.800 0.128 0.000 2.677 6 G HA2 0.533 4.484 3.960 -0.016 0.000 0.283 6 G HA3 0.533 4.484 3.960 -0.016 0.000 0.283 6 G C -2.000 172.831 174.900 -0.115 0.000 1.221 6 G CA -0.440 44.545 45.100 -0.191 0.000 0.851 6 G HN 0.479 nan 8.290 nan 0.000 0.504 7 Y N 0.624 120.884 120.300 -0.067 0.000 2.675 7 Y HA 0.440 4.973 4.550 -0.029 0.000 0.248 7 Y C 1.580 177.390 175.900 -0.150 0.000 1.161 7 Y CA -0.230 57.834 58.100 -0.060 0.000 1.203 7 Y CB 0.990 39.416 38.460 -0.056 0.000 1.262 7 Y HN 0.664 nan 8.280 nan 0.000 0.544 8 G N 0.164 108.922 108.800 -0.069 0.000 2.621 8 G HA2 0.099 4.049 3.960 -0.016 0.000 0.271 8 G HA3 0.099 4.049 3.960 -0.016 0.000 0.271 8 G C 0.865 175.708 174.900 -0.096 0.000 1.236 8 G CA -0.276 44.777 45.100 -0.078 0.000 0.958 8 G HN 0.093 nan 8.290 nan 0.000 0.512 9 K N -1.104 119.216 120.400 -0.133 0.000 2.209 9 K HA -0.054 4.256 4.320 -0.016 0.000 0.204 9 K C 1.842 178.194 176.600 -0.413 0.000 1.048 9 K CA 1.637 57.771 56.287 -0.256 0.000 0.940 9 K CB -0.252 32.051 32.500 -0.328 0.000 0.729 9 K HN 0.678 nan 8.250 nan 0.000 0.451 10 H N -1.770 117.194 119.070 -0.176 0.000 2.750 10 H HA 0.168 4.713 4.556 -0.019 0.000 0.263 10 H C 0.341 175.255 175.328 -0.689 0.000 0.964 10 H CA 0.668 56.486 56.048 -0.384 0.000 1.205 10 H CB 0.368 30.012 29.762 -0.197 0.000 1.454 10 H HN 0.308 nan 8.280 nan 0.000 0.503 11 N N -0.055 118.470 118.700 -0.290 0.000 2.197 11 N HA 0.102 4.832 4.740 -0.016 0.000 0.228 11 N C 0.739 176.303 175.510 0.091 0.000 1.212 11 N CA 0.179 53.156 53.050 -0.122 0.000 0.883 11 N CB 0.037 38.504 38.487 -0.034 0.000 1.107 11 N HN 0.137 nan 8.380 nan 0.000 0.519 12 G N 1.316 110.116 108.800 0.000 0.000 2.683 12 G HA2 0.225 4.175 3.960 -0.016 0.000 0.260 12 G HA3 0.225 4.175 3.960 -0.016 0.000 0.260 12 G C -1.435 173.228 174.900 -0.395 0.000 1.238 12 G CA -0.921 44.144 45.100 -0.058 0.000 0.934 12 G HN -0.022 nan 8.290 nan 0.000 0.534 13 P HA -0.136 nan 4.420 nan 0.000 0.217 13 P C 1.781 178.627 177.300 -0.757 0.000 1.148 13 P CA 1.523 63.652 63.100 -1.618 0.000 0.828 13 P CB 0.126 31.169 31.700 -1.095 0.000 0.783 14 E N -1.084 118.898 120.200 -0.363 0.000 2.333 14 E HA -0.217 4.123 4.350 -0.016 0.000 0.198 14 E C 1.290 177.808 176.600 -0.136 0.000 1.007 14 E CA 1.379 57.651 56.400 -0.215 0.000 0.845 14 E CB -1.133 28.435 29.700 -0.220 0.000 0.766 14 E HN 0.477 nan 8.360 nan 0.000 0.507 15 H N -1.567 117.483 119.070 -0.034 0.000 2.639 15 H HA 0.055 4.603 4.556 -0.014 0.000 0.267 15 H C 1.195 176.609 175.328 0.144 0.000 0.958 15 H CA 0.183 56.271 56.048 0.067 0.000 1.221 15 H CB 0.007 29.812 29.762 0.073 0.000 1.446 15 H HN 0.180 nan 8.280 nan 0.000 0.512 16 W N 2.099 123.498 121.300 0.165 0.000 2.331 16 W HA -0.175 4.476 4.660 -0.015 0.000 0.291 16 W C 2.415 179.003 176.519 0.114 0.000 1.214 16 W CA 1.465 58.899 57.345 0.148 0.000 1.228 16 W CB -1.319 28.187 29.460 0.076 0.000 1.135 16 W HN 0.584 nan 8.180 nan 0.000 0.537 17 H N -0.566 118.668 119.070 0.275 0.000 2.460 17 H HA -0.090 4.456 4.556 -0.016 0.000 0.297 17 H C 1.819 177.202 175.328 0.092 0.000 1.103 17 H CA 1.982 58.124 56.048 0.158 0.000 1.292 17 H CB -0.662 29.148 29.762 0.078 0.000 1.376 17 H HN 0.057 nan 8.280 nan 0.000 0.531 18 K N 0.111 120.214 120.400 -0.494 0.000 2.057 18 K HA -0.108 4.202 4.320 -0.016 0.000 0.206 18 K C 1.242 177.709 176.600 -0.222 0.000 1.050 18 K CA 1.517 57.595 56.287 -0.348 0.000 0.935 18 K CB 0.133 32.444 32.500 -0.315 0.000 0.715 18 K HN 0.460 nan 8.250 nan 0.000 0.439 19 D N -0.802 119.434 120.400 -0.274 0.000 2.355 19 D HA 0.041 4.671 4.640 -0.016 0.000 0.206 19 D C -0.351 175.369 176.300 -0.967 0.000 1.010 19 D CA 0.642 54.263 54.000 -0.632 0.000 0.875 19 D CB 0.495 40.807 40.800 -0.813 0.000 0.966 19 D HN 0.028 nan 8.370 nan 0.000 0.512 20 F N 0.328 120.266 119.950 -0.019 0.000 2.691 20 F HA 0.299 4.815 4.527 -0.019 0.000 0.371 20 F C -1.890 173.934 175.800 0.041 0.000 1.159 20 F CA -2.109 55.877 58.000 -0.022 0.000 1.174 20 F CB 1.818 40.757 39.000 -0.101 0.000 1.419 20 F HN -0.258 nan 8.300 nan 0.000 0.514 21 P HA -0.160 nan 4.420 nan 0.000 0.221 21 P C 1.946 179.325 177.300 0.131 0.000 1.145 21 P CA 1.171 64.348 63.100 0.128 0.000 0.795 21 P CB 0.467 32.208 31.700 0.069 0.000 0.775 22 I N -0.937 119.714 120.570 0.136 0.000 2.756 22 I HA -0.161 3.999 4.170 -0.016 0.000 0.262 22 I C 1.917 178.103 176.117 0.114 0.000 1.225 22 I CA 0.603 61.966 61.300 0.105 0.000 1.472 22 I CB -0.243 37.807 38.000 0.084 0.000 1.094 22 I HN -0.122 nan 8.210 nan 0.000 0.454 23 A N 1.216 124.133 122.820 0.161 0.000 2.042 23 A HA -0.237 4.073 4.320 -0.016 0.000 0.222 23 A C 1.833 179.484 177.584 0.112 0.000 1.167 23 A CA 1.897 54.040 52.037 0.178 0.000 0.649 23 A CB -0.446 18.722 19.000 0.281 0.000 0.809 23 A HN 0.616 nan 8.150 nan 0.000 0.457 24 K N -0.375 120.078 120.400 0.087 0.000 2.593 24 K HA 0.336 4.646 4.320 -0.016 0.000 0.208 24 K C 0.760 177.381 176.600 0.035 0.000 1.051 24 K CA 0.143 56.451 56.287 0.036 0.000 1.111 24 K CB 0.428 32.925 32.500 -0.004 0.000 0.849 24 K HN 0.259 nan 8.250 nan 0.000 0.479 25 G N 1.365 110.197 108.800 0.053 0.000 2.553 25 G HA2 -0.012 3.939 3.960 -0.016 0.000 0.278 25 G HA3 -0.012 3.939 3.960 -0.016 0.000 0.278 25 G C 0.572 175.498 174.900 0.044 0.000 1.349 25 G CA -0.349 44.780 45.100 0.048 0.000 1.037 25 G HN 0.064 nan 8.290 nan 0.000 0.508 26 E N -0.380 119.848 120.200 0.047 0.000 2.230 26 E HA -0.045 4.295 4.350 -0.016 0.000 0.192 26 E C 1.342 177.983 176.600 0.069 0.000 0.987 26 E CA 0.560 56.989 56.400 0.049 0.000 0.841 26 E CB 0.142 29.870 29.700 0.046 0.000 0.783 26 E HN 0.640 nan 8.360 nan 0.000 0.481 27 R N 0.859 121.413 120.500 0.089 0.000 2.738 27 R HA 0.280 4.610 4.340 -0.016 0.000 0.280 27 R C -0.200 176.196 176.300 0.160 0.000 1.456 27 R CA -0.390 55.792 56.100 0.137 0.000 1.612 27 R CB 0.454 30.844 30.300 0.150 0.000 1.286 27 R HN -0.221 nan 8.270 nan 0.000 0.660 28 Q N 0.924 120.799 119.800 0.125 0.000 2.260 28 Q HA 0.389 4.719 4.340 -0.016 0.000 0.242 28 Q C -0.498 175.575 176.000 0.122 0.000 0.932 28 Q CA -0.249 55.625 55.803 0.119 0.000 0.891 28 Q CB 2.200 30.985 28.738 0.079 0.000 1.222 28 Q HN 0.395 nan 8.270 nan 0.000 0.453 29 S N 2.344 118.107 115.700 0.106 0.000 2.536 29 S HA 0.648 5.108 4.470 -0.016 0.000 0.298 29 S C -2.355 172.180 174.600 -0.108 0.000 1.083 29 S CA -1.106 57.084 58.200 -0.017 0.000 0.995 29 S CB 2.057 65.243 63.200 -0.023 0.000 1.058 29 S HN 0.433 nan 8.310 nan 0.000 0.488 30 P HA 0.602 nan 4.420 nan 0.000 0.281 30 P C -1.035 176.058 177.300 -0.344 0.000 1.281 30 P CA -0.548 62.167 63.100 -0.641 0.000 0.811 30 P CB 0.875 32.049 31.700 -0.876 0.000 1.154 31 V N -3.894 115.817 119.914 -0.339 0.000 3.159 31 V HA 0.579 4.689 4.120 -0.016 0.000 0.308 31 V C -1.073 174.937 176.094 -0.140 0.000 1.190 31 V CA -1.077 61.084 62.300 -0.231 0.000 1.037 31 V CB 1.609 33.208 31.823 -0.373 0.000 1.060 31 V HN 0.442 nan 8.190 nan 0.000 0.437 32 D N 0.877 121.193 120.400 -0.140 0.000 2.249 32 D HA 0.487 5.117 4.640 -0.016 0.000 0.246 32 D C -0.411 175.788 176.300 -0.168 0.000 1.114 32 D CA -0.207 53.725 54.000 -0.112 0.000 0.854 32 D CB 1.060 41.803 40.800 -0.095 0.000 1.132 32 D HN 0.656 nan 8.370 nan 0.000 0.461 33 I N 3.572 124.024 120.570 -0.197 0.000 2.291 33 I HA 0.112 4.272 4.170 -0.016 0.000 0.292 33 I C 0.050 175.983 176.117 -0.306 0.000 1.064 33 I CA -0.447 60.644 61.300 -0.349 0.000 1.269 33 I CB 0.770 38.390 38.000 -0.632 0.000 1.418 33 I HN 0.359 nan 8.210 nan 0.000 0.485 34 D N 5.247 125.520 120.400 -0.212 0.000 2.365 34 D HA 0.033 4.663 4.640 -0.016 0.000 0.237 34 D C 1.423 177.646 176.300 -0.128 0.000 1.190 34 D CA -0.243 53.689 54.000 -0.114 0.000 0.867 34 D CB 1.269 42.042 40.800 -0.046 0.000 1.050 34 D HN 0.643 nan 8.370 nan 0.000 0.491 35 T N 1.249 115.706 114.554 -0.162 0.000 2.881 35 T HA -0.171 4.170 4.350 -0.016 0.000 0.270 35 T C 1.397 175.991 174.700 -0.178 0.000 1.068 35 T CA 1.014 63.026 62.100 -0.146 0.000 1.131 35 T CB -0.231 68.573 68.868 -0.107 0.000 0.871 35 T HN 0.479 nan 8.240 nan 0.000 0.479 36 H N 0.159 119.244 119.070 0.025 0.000 2.544 36 H HA 0.212 4.759 4.556 -0.016 0.000 0.269 36 H C 1.714 177.048 175.328 0.010 0.000 0.970 36 H CA 1.122 57.182 56.048 0.020 0.000 1.219 36 H CB 0.194 29.962 29.762 0.011 0.000 1.421 36 H HN 0.413 nan 8.280 nan 0.000 0.555 37 T N 0.133 114.740 114.554 0.089 0.000 3.014 37 T HA 0.267 4.607 4.350 -0.016 0.000 0.250 37 T C 1.008 175.726 174.700 0.030 0.000 1.060 37 T CA 0.097 62.227 62.100 0.049 0.000 1.040 37 T CB 0.170 69.054 68.868 0.027 0.000 0.971 37 T HN 0.299 nan 8.240 nan 0.000 0.497 38 A N 2.039 124.874 122.820 0.025 0.000 2.462 38 A HA 0.380 4.690 4.320 -0.016 0.000 0.243 38 A C 0.416 178.029 177.584 0.049 0.000 1.076 38 A CA 0.088 52.157 52.037 0.053 0.000 0.773 38 A CB 0.244 19.314 19.000 0.118 0.000 1.010 38 A HN 0.027 nan 8.150 nan 0.000 0.493 39 K N 2.116 122.545 120.400 0.049 0.000 2.263 39 K HA 0.171 4.482 4.320 -0.016 0.000 0.272 39 K C -1.161 175.442 176.600 0.007 0.000 1.033 39 K CA -0.363 55.944 56.287 0.033 0.000 0.884 39 K CB 0.779 33.293 32.500 0.023 0.000 1.107 39 K HN 0.685 nan 8.250 nan 0.000 0.460 40 Y N 3.274 123.517 120.300 -0.095 0.000 2.569 40 Y HA -0.000 4.540 4.550 -0.016 0.000 0.332 40 Y C -0.301 175.551 175.900 -0.080 0.000 1.120 40 Y CA -0.003 58.013 58.100 -0.140 0.000 1.416 40 Y CB 0.439 38.807 38.460 -0.153 0.000 1.210 40 Y HN 0.453 nan 8.280 nan 0.000 0.528 41 D N 9.285 129.214 120.400 -0.785 0.000 2.453 41 D HA 0.290 4.920 4.640 -0.016 0.000 0.238 41 D C -2.032 173.778 176.300 -0.816 0.000 1.088 41 D CA -2.622 51.024 54.000 -0.590 0.000 0.854 41 D CB 1.700 42.339 40.800 -0.267 0.000 1.076 41 D HN 0.355 nan 8.370 nan 0.000 0.533 42 P HA -0.123 nan 4.420 nan 0.000 0.222 42 P C 0.980 178.166 177.300 -0.189 0.000 1.147 42 P CA 0.689 63.554 63.100 -0.391 0.000 0.790 42 P CB 0.152 31.806 31.700 -0.077 0.000 0.780 43 S N -1.758 113.841 115.700 -0.169 0.000 2.603 43 S HA 0.054 4.514 4.470 -0.016 0.000 0.220 43 S C 0.737 175.296 174.600 -0.067 0.000 0.967 43 S CA -0.259 57.890 58.200 -0.085 0.000 0.920 43 S CB -0.921 62.243 63.200 -0.060 0.000 0.773 43 S HN -0.097 nan 8.310 nan 0.000 0.529 44 L N 2.955 124.116 121.223 -0.103 0.000 2.313 44 L HA 0.406 4.736 4.340 -0.016 0.000 0.282 44 L C 0.214 177.091 176.870 0.013 0.000 1.092 44 L CA 0.283 55.106 54.840 -0.028 0.000 0.831 44 L CB 0.696 42.719 42.059 -0.060 0.000 1.159 44 L HN 0.160 nan 8.230 nan 0.000 0.442 45 K N 4.886 125.316 120.400 0.050 0.000 2.126 45 K HA 0.412 4.723 4.320 -0.016 0.000 0.257 45 K C -2.233 174.428 176.600 0.101 0.000 1.007 45 K CA -1.514 54.801 56.287 0.047 0.000 0.928 45 K CB 0.011 32.522 32.500 0.017 0.000 1.013 45 K HN 0.332 nan 8.250 nan 0.000 0.473 46 P HA 0.023 nan 4.420 nan 0.000 0.272 46 P C -0.561 176.754 177.300 0.026 0.000 1.223 46 P CA -0.148 63.001 63.100 0.081 0.000 0.784 46 P CB 0.458 32.176 31.700 0.031 0.000 0.923 47 L N 1.089 122.312 121.223 -0.001 0.000 2.436 47 L HA 0.269 4.600 4.340 -0.016 0.000 0.265 47 L C 0.861 177.646 176.870 -0.142 0.000 1.168 47 L CA 0.229 54.980 54.840 -0.149 0.000 0.815 47 L CB 0.641 42.558 42.059 -0.236 0.000 1.109 47 L HN 0.366 nan 8.230 nan 0.000 0.462 48 S N 1.805 117.393 115.700 -0.186 0.000 2.653 48 S HA 0.393 4.854 4.470 -0.016 0.000 0.272 48 S C -0.762 173.687 174.600 -0.252 0.000 1.221 48 S CA -0.580 57.513 58.200 -0.177 0.000 1.149 48 S CB 0.671 63.792 63.200 -0.132 0.000 1.029 48 S HN 0.260 nan 8.310 nan 0.000 0.481 49 V N 4.944 124.675 119.914 -0.305 0.000 2.320 49 V HA 0.378 4.489 4.120 -0.016 0.000 0.265 49 V C 0.004 175.832 176.094 -0.443 0.000 1.048 49 V CA -0.373 61.627 62.300 -0.500 0.000 0.865 49 V CB 1.028 32.508 31.823 -0.571 0.000 1.043 49 V HN 0.833 nan 8.190 nan 0.000 0.474 50 S N 5.514 120.993 115.700 -0.369 0.000 2.567 50 S HA 0.435 4.896 4.470 -0.016 0.000 0.262 50 S C -0.242 174.350 174.600 -0.013 0.000 1.237 50 S CA -0.380 57.723 58.200 -0.163 0.000 1.093 50 S CB 0.057 63.209 63.200 -0.081 0.000 1.095 50 S HN 0.650 nan 8.310 nan 0.000 0.489 51 Y N 1.495 121.771 120.300 -0.041 0.000 2.660 51 Y HA 0.132 4.674 4.550 -0.013 0.000 0.254 51 Y C 1.827 177.716 175.900 -0.019 0.000 1.176 51 Y CA -1.632 56.445 58.100 -0.038 0.000 1.195 51 Y CB -0.282 38.146 38.460 -0.053 0.000 1.190 51 Y HN 0.586 nan 8.280 nan 0.000 0.535 52 D N -0.074 120.393 120.400 0.111 0.000 2.144 52 D HA -0.232 4.399 4.640 -0.016 0.000 0.199 52 D C 1.116 177.456 176.300 0.066 0.000 0.984 52 D CA 1.247 55.285 54.000 0.063 0.000 0.834 52 D CB 0.189 41.006 40.800 0.027 0.000 0.955 52 D HN 0.262 nan 8.370 nan 0.000 0.465 53 Q N 0.278 120.124 119.800 0.076 0.000 2.246 53 Q HA 0.378 4.708 4.340 -0.016 0.000 0.202 53 Q C -0.203 175.855 176.000 0.097 0.000 0.883 53 Q CA -0.180 55.666 55.803 0.071 0.000 0.952 53 Q CB 0.495 29.266 28.738 0.056 0.000 1.078 53 Q HN 0.387 nan 8.270 nan 0.000 0.493 54 A N 0.197 123.088 122.820 0.119 0.000 2.540 54 A HA 0.236 4.546 4.320 -0.016 0.000 0.239 54 A C -0.154 177.572 177.584 0.237 0.000 1.061 54 A CA 0.405 52.549 52.037 0.177 0.000 0.758 54 A CB 0.198 19.281 19.000 0.139 0.000 0.991 54 A HN 0.238 nan 8.150 nan 0.000 0.502 55 T N 2.653 117.391 114.554 0.306 0.000 2.912 55 T HA 0.459 4.799 4.350 -0.016 0.000 0.326 55 T C 0.243 175.040 174.700 0.160 0.000 1.080 55 T CA -0.074 62.142 62.100 0.193 0.000 1.000 55 T CB 0.572 69.515 68.868 0.125 0.000 1.008 55 T HN 0.932 nan 8.240 nan 0.000 0.473 56 S N 3.154 118.824 115.700 -0.051 0.000 2.601 56 S HA 0.594 5.055 4.470 -0.016 0.000 0.271 56 S C 0.700 175.171 174.600 -0.215 0.000 1.305 56 S CA -0.839 57.074 58.200 -0.479 0.000 1.022 56 S CB 0.962 63.826 63.200 -0.561 0.000 0.940 56 S HN 0.575 nan 8.310 nan 0.000 0.525 57 L N 0.507 121.600 121.223 -0.216 0.000 2.641 57 L HA 0.429 4.760 4.340 -0.016 0.000 0.207 57 L C 0.617 177.466 176.870 -0.035 0.000 1.049 57 L CA -0.197 54.590 54.840 -0.089 0.000 0.866 57 L CB 0.078 42.099 42.059 -0.064 0.000 1.264 57 L HN 0.885 nan 8.230 nan 0.000 0.483 58 R N -0.708 119.769 120.500 -0.039 0.000 2.741 58 R HA 0.577 4.907 4.340 -0.016 0.000 0.276 58 R C -1.546 174.694 176.300 -0.100 0.000 1.028 58 R CA -0.640 55.464 56.100 0.006 0.000 0.865 58 R CB 1.476 31.758 30.300 -0.031 0.000 1.268 58 R HN -0.044 nan 8.270 nan 0.000 0.475 59 I N 1.722 122.189 120.570 -0.172 0.000 2.608 59 I HA 0.683 4.844 4.170 -0.016 0.000 0.295 59 I C -1.469 174.533 176.117 -0.192 0.000 1.049 59 I CA -1.298 59.812 61.300 -0.317 0.000 1.063 59 I CB 1.781 39.382 38.000 -0.665 0.000 1.248 59 I HN 0.745 nan 8.210 nan 0.000 0.424 60 L N 4.647 125.786 121.223 -0.140 0.000 2.434 60 L HA 0.656 4.986 4.340 -0.016 0.000 0.260 60 L C -1.619 175.218 176.870 -0.055 0.000 0.983 60 L CA -0.829 53.953 54.840 -0.096 0.000 0.820 60 L CB 1.909 43.917 42.059 -0.084 0.000 1.361 60 L HN 0.498 nan 8.230 nan 0.000 0.410 61 N N 2.041 120.705 118.700 -0.059 0.000 2.439 61 N HA 0.188 4.918 4.740 -0.016 0.000 0.249 61 N C -0.178 175.282 175.510 -0.083 0.000 1.003 61 N CA -0.344 52.682 53.050 -0.040 0.000 0.942 61 N CB 1.057 39.521 38.487 -0.038 0.000 1.115 61 N HN 0.897 nan 8.380 nan 0.000 0.505 62 N N 3.095 121.699 118.700 -0.161 0.000 2.280 62 N HA 0.140 4.871 4.740 -0.016 0.000 0.192 62 N C 1.055 176.413 175.510 -0.254 0.000 1.109 62 N CA 0.462 53.360 53.050 -0.254 0.000 0.855 62 N CB 0.071 38.333 38.487 -0.376 0.000 0.974 62 N HN 0.646 nan 8.380 nan 0.000 0.482 63 G N 0.424 109.156 108.800 -0.114 0.000 2.199 63 G HA2 -0.334 3.616 3.960 -0.016 0.000 0.254 63 G HA3 -0.334 3.616 3.960 -0.016 0.000 0.254 63 G C 0.733 175.800 174.900 0.278 0.000 0.982 63 G CA 0.630 45.773 45.100 0.073 0.000 0.632 63 G HN 0.709 nan 8.290 nan 0.000 0.529 64 H N -1.232 117.960 119.070 0.203 0.000 3.091 64 H HA 0.717 5.278 4.556 0.009 0.000 0.249 64 H C 0.955 176.421 175.328 0.230 0.000 0.985 64 H CA 1.081 57.347 56.048 0.363 0.000 1.177 64 H CB 0.264 30.200 29.762 0.290 0.000 1.456 64 H HN 1.398 nan 8.280 nan 0.000 0.467 65 A N 1.098 123.915 122.820 -0.005 0.000 2.467 65 A HA 0.490 4.800 4.320 -0.016 0.000 0.301 65 A C -1.922 175.702 177.584 0.066 0.000 1.126 65 A CA -0.725 51.322 52.037 0.017 0.000 0.632 65 A CB 0.517 19.461 19.000 -0.093 0.000 1.331 65 A HN 0.223 nan 8.150 nan 0.000 0.482 66 F N 0.263 120.270 119.950 0.095 0.000 2.469 66 F HA 0.757 5.262 4.527 -0.037 0.000 0.332 66 F C -0.438 175.352 175.800 -0.016 0.000 1.103 66 F CA -0.824 57.150 58.000 -0.044 0.000 0.979 66 F CB 1.311 40.232 39.000 -0.132 0.000 1.137 66 F HN 0.477 nan 8.300 nan 0.000 0.463 67 N N 2.419 121.114 118.700 -0.009 0.000 2.342 67 N HA 0.537 5.267 4.740 -0.016 0.000 0.293 67 N C -1.689 173.696 175.510 -0.208 0.000 1.026 67 N CA -0.927 52.059 53.050 -0.107 0.000 0.857 67 N CB 2.781 41.221 38.487 -0.078 0.000 1.256 67 N HN 0.431 nan 8.380 nan 0.000 0.484 68 V N 2.506 122.163 119.914 -0.428 0.000 2.328 68 V HA 0.205 4.315 4.120 -0.016 0.000 0.278 68 V C -0.136 175.710 176.094 -0.414 0.000 1.021 68 V CA -0.522 61.421 62.300 -0.594 0.000 0.838 68 V CB 0.872 32.069 31.823 -1.044 0.000 0.999 68 V HN 0.646 nan 8.190 nan 0.000 0.447 69 E N 4.203 124.232 120.200 -0.286 0.000 2.242 69 E HA 0.657 4.997 4.350 -0.016 0.000 0.275 69 E C -1.327 175.137 176.600 -0.225 0.000 1.002 69 E CA -0.345 55.978 56.400 -0.128 0.000 0.841 69 E CB 1.693 31.341 29.700 -0.087 0.000 1.109 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 F N 0.501 120.435 119.950 -0.028 0.000 2.577 70 F HA 0.176 4.693 4.527 -0.015 0.000 0.318 70 F C 0.085 175.906 175.800 0.033 0.000 1.065 70 F CA -1.167 56.842 58.000 0.014 0.000 0.929 70 F CB 1.429 40.434 39.000 0.008 0.000 1.237 70 F HN 0.311 nan 8.300 nan 0.000 0.468 71 D N 1.784 122.321 120.400 0.228 0.000 2.358 71 D HA 0.069 4.699 4.640 -0.016 0.000 0.258 71 D C -0.168 176.249 176.300 0.194 0.000 1.223 71 D CA 0.011 54.111 54.000 0.165 0.000 0.886 71 D CB 0.469 41.341 40.800 0.120 0.000 1.120 71 D HN 0.553 nan 8.370 nan 0.000 0.482 72 D N 1.212 121.741 120.400 0.215 0.000 2.772 72 D HA -0.022 4.609 4.640 -0.016 0.000 0.272 72 D C 0.487 176.962 176.300 0.291 0.000 1.314 72 D CA -0.308 53.851 54.000 0.265 0.000 0.835 72 D CB -0.363 40.708 40.800 0.452 0.000 1.080 72 D HN 0.183 nan 8.370 nan 0.000 0.482 73 S N -1.217 114.600 115.700 0.195 0.000 2.548 73 S HA 0.127 4.587 4.470 -0.016 0.000 0.215 73 S C 0.665 175.342 174.600 0.128 0.000 0.976 73 S CA -0.132 58.171 58.200 0.173 0.000 0.908 73 S CB 0.193 63.465 63.200 0.120 0.000 0.781 73 S HN 0.265 nan 8.310 nan 0.000 0.519 74 Q N 0.184 120.044 119.800 0.101 0.000 2.462 74 Q HA 0.325 4.655 4.340 -0.016 0.000 0.285 74 Q C -1.990 174.025 176.000 0.026 0.000 1.035 74 Q CA -0.873 54.964 55.803 0.057 0.000 0.799 74 Q CB 1.282 30.050 28.738 0.050 0.000 1.452 74 Q HN 0.049 nan 8.270 nan 0.000 0.404 75 D N 1.781 122.180 120.400 -0.002 0.000 2.545 75 D HA 0.076 4.706 4.640 -0.016 0.000 0.227 75 D C 0.201 176.506 176.300 0.008 0.000 1.150 75 D CA 0.531 54.516 54.000 -0.025 0.000 1.046 75 D CB 0.411 41.187 40.800 -0.040 0.000 1.098 75 D HN 0.291 nan 8.370 nan 0.000 0.502 76 K N 0.310 120.726 120.400 0.027 0.000 2.287 76 K HA 0.281 4.591 4.320 -0.016 0.000 0.199 76 K C 0.495 177.138 176.600 0.070 0.000 1.061 76 K CA 0.183 56.501 56.287 0.052 0.000 0.976 76 K CB 0.818 33.361 32.500 0.072 0.000 0.898 76 K HN 0.168 nan 8.250 nan 0.000 0.492 77 A N 1.867 124.728 122.820 0.067 0.000 2.410 77 A HA 0.512 4.822 4.320 -0.016 0.000 0.289 77 A C -0.575 177.112 177.584 0.172 0.000 1.200 77 A CA -0.671 51.454 52.037 0.146 0.000 0.751 77 A CB 0.663 19.622 19.000 -0.069 0.000 1.161 77 A HN 0.012 nan 8.150 nan 0.000 0.459 78 V N 0.528 120.556 119.914 0.191 0.000 3.074 78 V HA 0.842 4.953 4.120 -0.016 0.000 0.314 78 V C -0.669 175.434 176.094 0.016 0.000 1.117 78 V CA -1.012 61.351 62.300 0.105 0.000 1.014 78 V CB 1.959 33.783 31.823 0.001 0.000 1.057 78 V HN 0.834 nan 8.190 nan 0.000 0.438 79 L N 2.241 123.419 121.223 -0.076 0.000 2.408 79 L HA 0.795 5.126 4.340 -0.016 0.000 0.268 79 L C -0.764 175.991 176.870 -0.191 0.000 0.986 79 L CA -0.448 54.228 54.840 -0.274 0.000 0.820 79 L CB 2.032 43.722 42.059 -0.614 0.000 1.303 79 L HN 1.143 nan 8.230 nan 0.000 0.411 80 K N 2.591 122.866 120.400 -0.208 0.000 2.571 80 K HA 0.838 5.148 4.320 -0.016 0.000 0.289 80 K C -0.229 176.272 176.600 -0.165 0.000 1.028 80 K CA -0.368 55.835 56.287 -0.141 0.000 0.895 80 K CB 1.523 33.980 32.500 -0.073 0.000 1.534 80 K HN 0.757 nan 8.250 nan 0.000 0.421 81 G N -0.477 108.252 108.800 -0.118 0.000 2.584 81 G HA2 0.189 4.139 3.960 -0.016 0.000 0.229 81 G HA3 0.189 4.139 3.960 -0.016 0.000 0.229 81 G C 0.548 175.369 174.900 -0.133 0.000 1.320 81 G CA 0.276 45.316 45.100 -0.100 0.000 0.891 81 G HN 1.818 nan 8.290 nan 0.000 0.573 82 G N -0.984 107.767 108.800 -0.080 0.000 2.574 82 G HA2 0.023 3.973 3.960 -0.016 0.000 0.286 82 G HA3 0.023 3.973 3.960 -0.016 0.000 0.286 82 G C -0.515 174.378 174.900 -0.012 0.000 1.212 82 G CA 1.470 46.537 45.100 -0.055 0.000 0.979 82 G HN 1.587 nan 8.290 nan 0.000 0.557 83 P HA 0.264 nan 4.420 nan 0.000 0.255 83 P C 0.798 178.066 177.300 -0.053 0.000 1.248 83 P CA 0.241 63.335 63.100 -0.010 0.000 0.807 83 P CB 0.022 31.740 31.700 0.029 0.000 1.150 84 L N 0.626 121.776 121.223 -0.122 0.000 2.418 84 L HA 0.317 4.648 4.340 -0.016 0.000 0.265 84 L C 0.333 177.202 176.870 -0.001 0.000 1.143 84 L CA -0.094 54.681 54.840 -0.109 0.000 0.809 84 L CB 0.337 42.217 42.059 -0.298 0.000 1.124 84 L HN -0.166 nan 8.230 nan 0.000 0.456 85 D N 1.952 122.408 120.400 0.093 0.000 2.502 85 D HA 0.540 5.170 4.640 -0.016 0.000 0.249 85 D C 0.216 176.589 176.300 0.122 0.000 1.092 85 D CA 0.111 54.157 54.000 0.077 0.000 0.839 85 D CB 2.127 42.957 40.800 0.050 0.000 1.264 85 D HN 0.774 nan 8.370 nan 0.000 0.511 86 G N 1.779 110.610 108.800 0.052 0.000 2.756 86 G HA2 -0.155 3.796 3.960 -0.016 0.000 0.678 86 G HA3 -0.155 3.796 3.960 -0.016 0.000 0.678 86 G C -0.442 174.501 174.900 0.072 0.000 1.349 86 G CA -0.900 44.200 45.100 -0.000 0.000 0.847 86 G HN 0.445 nan 8.290 nan 0.000 0.548 87 T N 0.775 115.312 114.554 -0.028 0.000 2.837 87 T HA 0.613 4.953 4.350 -0.016 0.000 0.285 87 T C -0.877 173.764 174.700 -0.099 0.000 0.984 87 T CA 0.121 62.216 62.100 -0.009 0.000 1.049 87 T CB 1.183 70.000 68.868 -0.085 0.000 0.947 87 T HN 0.511 nan 8.240 nan 0.000 0.472 88 Y N 1.512 121.704 120.300 -0.180 0.000 2.350 88 Y HA 0.463 5.002 4.550 -0.018 0.000 0.338 88 Y C 0.650 176.443 175.900 -0.179 0.000 0.961 88 Y CA -1.203 56.784 58.100 -0.188 0.000 1.100 88 Y CB 1.298 39.685 38.460 -0.122 0.000 1.179 88 Y HN 0.405 nan 8.280 nan 0.000 0.454 89 R N 2.512 122.840 120.500 -0.286 0.000 2.349 89 R HA 0.434 4.765 4.340 -0.016 0.000 0.299 89 R C -0.934 175.301 176.300 -0.108 0.000 1.027 89 R CA -1.118 54.817 56.100 -0.276 0.000 0.958 89 R CB 1.195 31.149 30.300 -0.577 0.000 1.047 89 R HN 0.536 nan 8.270 nan 0.000 0.468 90 L N 3.923 125.114 121.223 -0.055 0.000 2.418 90 L HA 0.096 4.426 4.340 -0.016 0.000 0.274 90 L C 0.442 177.234 176.870 -0.129 0.000 1.135 90 L CA 0.798 55.436 54.840 -0.336 0.000 0.870 90 L CB 0.431 42.141 42.059 -0.583 0.000 1.154 90 L HN 0.814 nan 8.230 nan 0.000 0.462 91 I N 2.526 123.077 120.570 -0.031 0.000 3.565 91 I HA 0.177 4.337 4.170 -0.016 0.000 0.287 91 I C -0.192 175.990 176.117 0.108 0.000 1.193 91 I CA 0.054 61.433 61.300 0.131 0.000 1.402 91 I CB 0.336 38.442 38.000 0.176 0.000 1.284 91 I HN 0.898 nan 8.210 nan 0.000 0.454 92 Q N 0.275 120.099 119.800 0.039 0.000 2.687 92 Q HA 0.419 4.749 4.340 -0.016 0.000 0.295 92 Q C -1.302 174.754 176.000 0.092 0.000 0.920 92 Q CA -0.792 55.067 55.803 0.093 0.000 0.766 92 Q CB 1.551 30.296 28.738 0.011 0.000 1.467 92 Q HN 0.143 nan 8.270 nan 0.000 0.415 93 F N -1.526 118.462 119.950 0.064 0.000 2.613 93 F HA 0.904 5.426 4.527 -0.009 0.000 0.310 93 F C -1.057 174.662 175.800 -0.134 0.000 1.085 93 F CA -0.614 57.311 58.000 -0.124 0.000 0.945 93 F CB 1.879 40.786 39.000 -0.156 0.000 1.298 93 F HN 0.891 nan 8.300 nan 0.000 0.455 94 H N -0.476 118.626 119.070 0.054 0.000 2.960 94 H HA 0.677 5.227 4.556 -0.010 0.000 0.323 94 H C -2.282 172.901 175.328 -0.242 0.000 1.326 94 H CA -1.081 54.878 56.048 -0.148 0.000 1.124 94 H CB 1.922 31.623 29.762 -0.101 0.000 1.853 94 H HN 0.634 nan 8.280 nan 0.000 0.536 95 F N -0.334 119.629 119.950 0.022 0.000 2.611 95 F HA 0.494 5.007 4.527 -0.023 0.000 0.324 95 F C 0.067 175.959 175.800 0.153 0.000 1.061 95 F CA -0.733 57.383 58.000 0.193 0.000 0.954 95 F CB 1.743 40.977 39.000 0.390 0.000 1.301 95 F HN 0.432 nan 8.300 nan 0.000 0.482 96 H N 0.075 119.526 119.070 0.635 0.000 2.589 96 H HA 0.358 4.908 4.556 -0.010 0.000 0.351 96 H C -1.504 174.163 175.328 0.565 0.000 1.074 96 H CA -0.891 55.379 56.048 0.369 0.000 1.203 96 H CB 2.016 31.974 29.762 0.327 0.000 1.558 96 H HN 0.827 nan 8.280 nan 0.000 0.522 97 W N 1.788 123.361 121.300 0.454 0.000 3.038 97 W HA 0.713 5.352 4.660 -0.035 0.000 0.347 97 W C -0.591 176.166 176.519 0.398 0.000 1.219 97 W CA -1.355 56.203 57.345 0.356 0.000 1.142 97 W CB 0.483 30.153 29.460 0.350 0.000 1.484 97 W HN 0.660 nan 8.180 nan 0.000 0.586 98 G N -0.266 108.825 108.800 0.486 0.000 2.705 98 G HA2 0.425 4.375 3.960 -0.016 0.000 0.299 98 G HA3 0.425 4.375 3.960 -0.016 0.000 0.299 98 G C 0.233 175.376 174.900 0.405 0.000 1.315 98 G CA -0.399 44.963 45.100 0.436 0.000 1.045 98 G HN 0.861 nan 8.290 nan 0.000 0.517 99 S N -1.486 114.409 115.700 0.325 0.000 2.478 99 S HA 0.260 4.720 4.470 -0.016 0.000 0.222 99 S C 0.658 175.370 174.600 0.188 0.000 1.008 99 S CA 0.190 58.538 58.200 0.247 0.000 0.928 99 S CB -0.060 63.263 63.200 0.205 0.000 0.781 99 S HN 0.189 nan 8.310 nan 0.000 0.518 100 L N 1.520 122.848 121.223 0.176 0.000 2.283 100 L HA 0.540 4.870 4.340 -0.016 0.000 0.259 100 L C 0.388 177.315 176.870 0.094 0.000 1.027 100 L CA -0.399 54.509 54.840 0.113 0.000 0.828 100 L CB 1.199 43.314 42.059 0.093 0.000 1.380 100 L HN -0.044 nan 8.230 nan 0.000 0.425 101 D N 0.910 121.343 120.400 0.055 0.000 2.224 101 D HA -0.057 4.573 4.640 -0.016 0.000 0.205 101 D C 1.714 178.017 176.300 0.005 0.000 0.965 101 D CA 1.256 55.275 54.000 0.032 0.000 0.852 101 D CB 0.234 41.043 40.800 0.015 0.000 0.947 101 D HN 0.824 nan 8.370 nan 0.000 0.494 102 G N 0.016 108.811 108.800 -0.008 0.000 2.776 102 G HA2 -0.075 3.875 3.960 -0.016 0.000 0.209 102 G HA3 -0.075 3.875 3.960 -0.016 0.000 0.209 102 G C 0.494 175.342 174.900 -0.087 0.000 1.145 102 G CA 0.219 45.288 45.100 -0.051 0.000 0.791 102 G HN 0.384 nan 8.290 nan 0.000 0.530 103 Q N -3.583 116.175 119.800 -0.070 0.000 2.534 103 Q HA 0.608 4.939 4.340 -0.016 0.000 0.290 103 Q C 0.090 175.959 176.000 -0.220 0.000 0.991 103 Q CA -0.552 55.121 55.803 -0.216 0.000 0.783 103 Q CB 1.608 30.282 28.738 -0.108 0.000 1.470 103 Q HN 0.342 nan 8.270 nan 0.000 0.406 104 G N 0.485 108.914 108.800 -0.618 0.000 3.211 104 G HA2 -0.162 3.788 3.960 -0.016 0.000 0.202 104 G HA3 -0.162 3.788 3.960 -0.016 0.000 0.202 104 G C 0.099 174.851 174.900 -0.247 0.000 1.035 104 G CA 0.093 44.976 45.100 -0.361 0.000 0.846 104 G HN 1.108 nan 8.290 nan 0.000 0.464 105 S N 0.328 115.928 115.700 -0.167 0.000 2.614 105 S HA 0.633 5.094 4.470 -0.016 0.000 0.265 105 S C 0.831 175.421 174.600 -0.016 0.000 1.303 105 S CA 0.524 58.796 58.200 0.120 0.000 1.000 105 S CB 2.095 65.521 63.200 0.377 0.000 0.935 105 S HN 0.311 nan 8.310 nan 0.000 0.551 106 E N 0.553 120.843 120.200 0.151 0.000 2.065 106 E HA 0.047 4.387 4.350 -0.016 0.000 0.191 106 E C -0.091 176.500 176.600 -0.015 0.000 0.960 106 E CA 0.493 56.929 56.400 0.060 0.000 0.824 106 E CB -0.225 29.461 29.700 -0.024 0.000 0.793 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.595 119.783 119.070 0.197 0.000 2.615 107 H HA 0.165 4.711 4.556 -0.017 0.000 0.363 107 H C 0.018 175.525 175.328 0.297 0.000 1.148 107 H CA 0.415 56.595 56.048 0.219 0.000 1.401 107 H CB 0.991 30.913 29.762 0.267 0.000 1.461 107 H HN 0.024 nan 8.280 nan 0.000 0.588 108 T N -1.061 113.628 114.554 0.224 0.000 2.906 108 T HA 0.583 4.923 4.350 -0.016 0.000 0.295 108 T C -0.957 173.719 174.700 -0.041 0.000 1.061 108 T CA -1.010 61.108 62.100 0.031 0.000 1.000 108 T CB 1.171 70.007 68.868 -0.054 0.000 1.103 108 T HN 0.279 nan 8.240 nan 0.000 0.486 109 V N 2.759 122.597 119.914 -0.126 0.000 2.350 109 V HA 0.368 4.478 4.120 -0.016 0.000 0.285 109 V C -0.322 175.695 176.094 -0.129 0.000 1.014 109 V CA -0.528 61.671 62.300 -0.169 0.000 0.831 109 V CB 0.697 32.450 31.823 -0.117 0.000 1.000 109 V HN 1.123 nan 8.190 nan 0.000 0.433 110 D N 4.208 124.535 120.400 -0.122 0.000 2.911 110 D HA -0.182 4.449 4.640 -0.016 0.000 0.227 110 D C 1.057 177.316 176.300 -0.069 0.000 1.164 110 D CA 1.084 55.045 54.000 -0.065 0.000 0.782 110 D CB -0.480 40.307 40.800 -0.021 0.000 1.094 110 D HN 0.821 nan 8.370 nan 0.000 0.425 111 K N -2.570 117.776 120.400 -0.089 0.000 3.548 111 K HA -0.235 4.075 4.320 -0.016 0.000 0.296 111 K C 0.545 177.069 176.600 -0.127 0.000 1.324 111 K CA 1.266 57.499 56.287 -0.090 0.000 0.976 111 K CB -1.352 31.109 32.500 -0.065 0.000 1.294 111 K HN 0.581 nan 8.250 nan 0.000 0.464 112 K N 2.412 122.712 120.400 -0.166 0.000 2.298 112 K HA 0.168 4.478 4.320 -0.016 0.000 0.280 112 K C -0.480 175.913 176.600 -0.345 0.000 1.032 112 K CA 0.076 56.203 56.287 -0.267 0.000 0.958 112 K CB 0.570 32.877 32.500 -0.321 0.000 0.978 112 K HN -0.030 nan 8.250 nan 0.000 0.472 113 K N 3.124 123.305 120.400 -0.365 0.000 2.182 113 K HA 0.228 4.538 4.320 -0.016 0.000 0.262 113 K C -1.077 175.246 176.600 -0.461 0.000 0.957 113 K CA -0.677 55.410 56.287 -0.334 0.000 0.842 113 K CB 1.016 33.348 32.500 -0.281 0.000 1.099 113 K HN 0.386 nan 8.250 nan 0.000 0.438 114 Y N -0.073 120.122 120.300 -0.175 0.000 2.458 114 Y HA 0.230 4.769 4.550 -0.017 0.000 0.322 114 Y C 1.303 177.191 175.900 -0.021 0.000 1.259 114 Y CA -0.216 57.835 58.100 -0.081 0.000 1.302 114 Y CB 1.308 39.759 38.460 -0.014 0.000 1.314 114 Y HN 0.748 nan 8.280 nan 0.000 0.509 115 A N 1.003 123.945 122.820 0.205 0.000 2.015 115 A HA 0.364 4.674 4.320 -0.016 0.000 0.219 115 A C 0.767 178.476 177.584 0.208 0.000 1.163 115 A CA 1.635 53.758 52.037 0.142 0.000 0.646 115 A CB -0.508 18.554 19.000 0.102 0.000 0.806 115 A HN 0.781 nan 8.150 nan 0.000 0.448 116 A N -1.826 121.169 122.820 0.292 0.000 2.540 116 A HA 0.656 4.967 4.320 -0.016 0.000 0.291 116 A C -1.069 176.767 177.584 0.420 0.000 1.083 116 A CA -0.165 52.111 52.037 0.399 0.000 0.650 116 A CB 0.640 19.892 19.000 0.419 0.000 1.292 116 A HN 0.232 nan 8.150 nan 0.000 0.435 117 E N -0.122 120.342 120.200 0.440 0.000 2.304 117 E HA 0.517 4.857 4.350 -0.016 0.000 0.277 117 E C -2.091 174.594 176.600 0.143 0.000 0.898 117 E CA -0.637 55.922 56.400 0.264 0.000 0.764 117 E CB 1.811 31.613 29.700 0.171 0.000 1.216 117 E HN 0.762 nan 8.360 nan 0.000 0.419 118 L N 4.463 125.675 121.223 -0.018 0.000 2.295 118 L HA 0.459 4.789 4.340 -0.016 0.000 0.285 118 L C -1.533 175.210 176.870 -0.212 0.000 1.035 118 L CA -0.163 54.511 54.840 -0.276 0.000 0.806 118 L CB 1.043 42.926 42.059 -0.293 0.000 1.214 118 L HN 0.653 nan 8.230 nan 0.000 0.426 119 H N 5.376 124.334 119.070 -0.187 0.000 2.646 119 H HA 0.487 5.032 4.556 -0.018 0.000 0.328 119 H C -1.034 174.160 175.328 -0.223 0.000 0.998 119 H CA -0.805 55.164 56.048 -0.132 0.000 1.225 119 H CB 1.436 31.146 29.762 -0.086 0.000 1.457 119 H HN 0.503 nan 8.280 nan 0.000 0.505 120 L N 4.603 125.843 121.223 0.027 0.000 2.255 120 L HA 0.309 4.639 4.340 -0.016 0.000 0.289 120 L C -0.460 176.359 176.870 -0.086 0.000 1.046 120 L CA -0.791 54.033 54.840 -0.027 0.000 0.816 120 L CB 1.035 43.126 42.059 0.054 0.000 1.197 120 L HN 0.341 nan 8.230 nan 0.000 0.427 121 V N 2.638 122.458 119.914 -0.157 0.000 2.407 121 V HA 0.374 4.484 4.120 -0.016 0.000 0.278 121 V C -0.539 175.450 176.094 -0.174 0.000 1.037 121 V CA -0.657 61.608 62.300 -0.058 0.000 0.900 121 V CB 0.999 32.871 31.823 0.081 0.000 0.983 121 V HN 0.633 nan 8.190 nan 0.000 0.459 122 H N 3.389 122.549 119.070 0.150 0.000 2.717 122 H HA 0.614 5.162 4.556 -0.014 0.000 0.366 122 H C -0.846 174.725 175.328 0.405 0.000 1.132 122 H CA -0.654 55.509 56.048 0.192 0.000 1.180 122 H CB 1.571 31.398 29.762 0.109 0.000 1.678 122 H HN 0.811 nan 8.280 nan 0.000 0.537 123 W N 1.775 123.312 121.300 0.395 0.000 2.702 123 W HA 0.406 5.056 4.660 -0.017 0.000 0.331 123 W C -0.708 175.820 176.519 0.015 0.000 1.049 123 W CA -0.952 56.559 57.345 0.277 0.000 1.230 123 W CB 0.980 30.637 29.460 0.328 0.000 1.408 123 W HN 0.486 nan 8.180 nan 0.000 0.492 124 N N 3.708 122.348 118.700 -0.100 0.000 2.418 124 N HA -0.049 4.681 4.740 -0.016 0.000 0.277 124 N C 0.744 176.163 175.510 -0.153 0.000 1.317 124 N CA 0.741 53.417 53.050 -0.624 0.000 0.922 124 N CB 0.643 38.785 38.487 -0.574 0.000 1.194 124 N HN 0.558 nan 8.380 nan 0.000 0.485 128 Y N 1.812 122.160 120.300 0.079 0.000 2.466 128 Y HA 0.300 4.840 4.550 -0.016 0.000 0.272 128 Y C 1.915 177.870 175.900 0.091 0.000 1.169 128 Y CA 0.727 58.869 58.100 0.071 0.000 1.285 128 Y CB 0.762 39.247 38.460 0.040 0.000 1.078 128 Y HN 0.445 nan 8.280 nan 0.000 0.523 129 G N 0.629 109.610 108.800 0.301 0.000 2.507 129 G HA2 -0.366 3.584 3.960 -0.016 0.000 0.240 129 G HA3 -0.366 3.584 3.960 -0.016 0.000 0.240 129 G C -0.023 174.928 174.900 0.086 0.000 1.119 129 G CA 0.865 46.105 45.100 0.232 0.000 0.664 129 G HN 0.544 nan 8.290 nan 0.000 0.516 130 D N -2.549 117.705 120.400 -0.243 0.000 2.639 130 D HA 0.522 5.153 4.640 -0.016 0.000 0.271 130 D C 0.542 176.307 176.300 -0.891 0.000 1.254 130 D CA -0.157 53.352 54.000 -0.818 0.000 0.810 130 D CB -0.178 40.413 40.800 -0.348 0.000 1.351 130 D HN 0.283 nan 8.370 nan 0.000 0.427 131 F N 1.041 120.257 119.950 -1.224 0.000 2.091 131 F HA 0.028 4.547 4.527 -0.013 0.000 0.299 131 F C 2.192 177.782 175.800 -0.351 0.000 1.103 131 F CA 2.629 60.160 58.000 -0.783 0.000 1.228 131 F CB -0.493 38.119 39.000 -0.647 0.000 0.984 131 F HN 0.532 nan 8.300 nan 0.000 0.477 132 G N 0.146 108.789 108.800 -0.262 0.000 2.442 132 G HA2 -0.245 3.706 3.960 -0.016 0.000 0.219 132 G HA3 -0.245 3.706 3.960 -0.016 0.000 0.219 132 G C 1.765 176.511 174.900 -0.257 0.000 1.141 132 G CA 0.772 45.739 45.100 -0.221 0.000 0.763 132 G HN 0.232 nan 8.290 nan 0.000 0.554 133 K N 0.512 120.770 120.400 -0.237 0.000 2.243 133 K HA 0.237 4.547 4.320 -0.016 0.000 0.201 133 K C 2.856 179.265 176.600 -0.318 0.000 1.051 133 K CA 0.800 56.966 56.287 -0.200 0.000 0.970 133 K CB -0.231 32.215 32.500 -0.090 0.000 0.755 133 K HN 0.250 nan 8.250 nan 0.000 0.465 134 A N 1.634 124.259 122.820 -0.325 0.000 1.902 134 A HA -0.135 4.175 4.320 -0.016 0.000 0.217 134 A C 2.207 179.538 177.584 -0.422 0.000 1.181 134 A CA 1.932 53.761 52.037 -0.347 0.000 0.623 134 A CB -0.840 18.096 19.000 -0.108 0.000 0.818 134 A HN 0.155 nan 8.150 nan 0.000 0.443 135 V N -2.387 117.223 119.914 -0.507 0.000 3.241 135 V HA -0.171 3.939 4.120 -0.016 0.000 0.269 135 V C 1.482 177.408 176.094 -0.280 0.000 1.151 135 V CA 1.994 64.050 62.300 -0.408 0.000 1.158 135 V CB -1.109 30.425 31.823 -0.481 0.000 0.764 135 V HN 0.647 nan 8.190 nan 0.000 0.508 136 Q N -0.085 119.539 119.800 -0.294 0.000 2.319 136 Q HA 0.238 4.568 4.340 -0.016 0.000 0.202 136 Q C 0.042 175.895 176.000 -0.246 0.000 0.896 136 Q CA 0.088 55.754 55.803 -0.227 0.000 0.942 136 Q CB 0.347 28.965 28.738 -0.200 0.000 1.083 136 Q HN 0.651 nan 8.270 nan 0.000 0.510 137 Q N 0.411 120.012 119.800 -0.332 0.000 2.342 137 Q HA 0.211 4.541 4.340 -0.016 0.000 0.267 137 Q C -1.971 173.937 176.000 -0.154 0.000 1.038 137 Q CA -2.166 53.443 55.803 -0.323 0.000 0.832 137 Q CB 1.536 29.813 28.738 -0.769 0.000 1.323 137 Q HN -0.094 nan 8.270 nan 0.000 0.448 138 P HA -0.152 nan 4.420 nan 0.000 0.220 138 P C 0.197 177.524 177.300 0.045 0.000 1.148 138 P CA 1.424 64.526 63.100 0.004 0.000 0.803 138 P CB 0.366 32.081 31.700 0.026 0.000 0.782 139 D N -1.639 118.815 120.400 0.091 0.000 2.593 139 D HA 0.138 4.768 4.640 -0.016 0.000 0.241 139 D C 1.680 178.148 176.300 0.280 0.000 1.257 139 D CA -0.403 53.708 54.000 0.186 0.000 0.828 139 D CB -0.977 39.953 40.800 0.218 0.000 1.049 139 D HN 0.016 nan 8.370 nan 0.000 0.490 140 G N 0.448 109.322 108.800 0.123 0.000 2.421 140 G HA2 0.035 3.985 3.960 -0.016 0.000 0.216 140 G HA3 0.035 3.985 3.960 -0.016 0.000 0.216 140 G C 0.642 175.682 174.900 0.233 0.000 1.171 140 G CA 0.469 45.614 45.100 0.075 0.000 0.775 140 G HN 0.311 nan 8.290 nan 0.000 0.543 141 L N -0.665 120.691 121.223 0.221 0.000 2.333 141 L HA 0.733 5.064 4.340 -0.016 0.000 0.263 141 L C -0.687 176.268 176.870 0.143 0.000 1.014 141 L CA -1.164 53.846 54.840 0.283 0.000 0.820 141 L CB 2.507 44.649 42.059 0.137 0.000 1.352 141 L HN 0.075 nan 8.230 nan 0.000 0.421 142 A N 1.757 124.627 122.820 0.083 0.000 2.357 142 A HA 0.739 5.049 4.320 -0.016 0.000 0.295 142 A C -1.081 176.390 177.584 -0.188 0.000 1.121 142 A CA -0.439 51.427 52.037 -0.285 0.000 0.742 142 A CB 1.393 19.977 19.000 -0.694 0.000 1.181 142 A HN 0.329 nan 8.150 nan 0.000 0.454 143 V N 3.575 123.210 119.914 -0.466 0.000 2.417 143 V HA 0.408 4.518 4.120 -0.016 0.000 0.291 143 V C -0.041 175.865 176.094 -0.314 0.000 1.024 143 V CA -0.506 61.515 62.300 -0.465 0.000 0.861 143 V CB 1.566 32.750 31.823 -1.065 0.000 0.985 143 V HN 0.821 nan 8.190 nan 0.000 0.436 144 L N 4.069 125.262 121.223 -0.050 0.000 2.264 144 L HA 0.722 5.053 4.340 -0.016 0.000 0.289 144 L C 0.637 177.581 176.870 0.123 0.000 1.044 144 L CA -0.121 54.721 54.840 0.005 0.000 0.807 144 L CB 1.188 43.281 42.059 0.056 0.000 1.192 144 L HN 0.832 nan 8.230 nan 0.000 0.425 145 G N 5.970 114.864 108.800 0.156 0.000 2.368 145 G HA2 0.643 4.593 3.960 -0.016 0.000 0.320 145 G HA3 0.643 4.593 3.960 -0.016 0.000 0.320 145 G C -0.879 173.965 174.900 -0.092 0.000 1.158 145 G CA -0.382 44.831 45.100 0.188 0.000 0.912 145 G HN 0.525 nan 8.290 nan 0.000 0.456 146 I N 1.857 122.353 120.570 -0.123 0.000 2.466 146 I HA 0.341 4.502 4.170 -0.016 0.000 0.289 146 I C -0.717 175.314 176.117 -0.143 0.000 1.026 146 I CA -0.693 60.514 61.300 -0.154 0.000 1.078 146 I CB 1.977 39.948 38.000 -0.047 0.000 1.249 146 I HN 0.261 nan 8.210 nan 0.000 0.429 147 F N 5.797 125.720 119.950 -0.045 0.000 2.410 147 F HA 0.421 4.938 4.527 -0.017 0.000 0.334 147 F C -0.053 175.705 175.800 -0.071 0.000 1.134 147 F CA -0.430 57.476 58.000 -0.158 0.000 1.227 147 F CB 0.534 39.112 39.000 -0.703 0.000 1.194 147 F HN 0.155 nan 8.300 nan 0.000 0.571 148 L N 2.481 123.852 121.223 0.248 0.000 2.356 148 L HA 0.445 4.775 4.340 -0.016 0.000 0.277 148 L C -0.510 176.507 176.870 0.245 0.000 0.996 148 L CA -0.725 54.241 54.840 0.210 0.000 0.822 148 L CB 1.774 43.961 42.059 0.212 0.000 1.256 148 L HN 0.614 nan 8.230 nan 0.000 0.413 149 K N 1.953 122.469 120.400 0.193 0.000 2.267 149 K HA 0.831 5.141 4.320 -0.016 0.000 0.246 149 K C -1.193 175.464 176.600 0.096 0.000 0.954 149 K CA -0.927 55.481 56.287 0.203 0.000 0.824 149 K CB 1.985 34.628 32.500 0.238 0.000 1.167 149 K HN 0.138 nan 8.250 nan 0.000 0.431 150 V N 1.931 121.884 119.914 0.065 0.000 2.432 150 V HA 0.523 4.634 4.120 -0.016 0.000 0.271 150 V C 0.475 176.582 176.094 0.022 0.000 1.046 150 V CA 0.567 62.879 62.300 0.020 0.000 0.945 150 V CB 0.244 32.070 31.823 0.004 0.000 0.992 150 V HN 1.083 nan 8.190 nan 0.000 0.471 151 G N 3.650 112.458 108.800 0.014 0.000 3.218 151 G HA2 0.260 4.210 3.960 -0.016 0.000 0.143 151 G HA3 0.260 4.210 3.960 -0.016 0.000 0.143 151 G C -0.357 174.547 174.900 0.007 0.000 1.220 151 G CA -0.157 44.952 45.100 0.015 0.000 1.382 151 G HN 0.541 nan 8.290 nan 0.000 0.682 152 S N 0.864 116.572 115.700 0.013 0.000 2.584 152 S HA 0.637 5.098 4.470 -0.016 0.000 0.273 152 S C 0.696 175.303 174.600 0.011 0.000 1.311 152 S CA 0.149 58.355 58.200 0.011 0.000 1.034 152 S CB 1.362 64.570 63.200 0.015 0.000 0.939 152 S HN 1.154 nan 8.310 nan 0.000 0.513 153 A N 1.767 124.592 122.820 0.009 0.000 2.448 153 A HA 0.372 4.682 4.320 -0.016 0.000 0.239 153 A C 0.251 177.851 177.584 0.027 0.000 1.080 153 A CA 0.017 52.060 52.037 0.011 0.000 0.779 153 A CB -0.023 18.984 19.000 0.011 0.000 1.026 153 A HN 0.619 nan 8.150 nan 0.000 0.499 154 K N 2.117 122.542 120.400 0.041 0.000 2.464 154 K HA 0.386 4.697 4.320 -0.016 0.000 0.252 154 K C -1.969 174.681 176.600 0.083 0.000 1.000 154 K CA -2.166 54.160 56.287 0.065 0.000 0.951 154 K CB 1.307 33.859 32.500 0.087 0.000 1.183 154 K HN 0.332 nan 8.250 nan 0.000 0.445 155 P HA -0.197 nan 4.420 nan 0.000 0.216 155 P C 1.060 178.425 177.300 0.110 0.000 1.157 155 P CA 1.605 64.749 63.100 0.073 0.000 0.880 155 P CB 0.165 31.895 31.700 0.050 0.000 0.791 156 G N -0.354 108.517 108.800 0.118 0.000 2.498 156 G HA2 -0.184 3.766 3.960 -0.016 0.000 0.219 156 G HA3 -0.184 3.766 3.960 -0.016 0.000 0.219 156 G C 1.450 176.547 174.900 0.327 0.000 1.119 156 G CA 0.311 45.507 45.100 0.160 0.000 0.766 156 G HN 0.287 nan 8.290 nan 0.000 0.552 157 L N -0.314 121.085 121.223 0.294 0.000 2.375 157 L HA 0.280 4.610 4.340 -0.016 0.000 0.215 157 L C 2.519 179.566 176.870 0.295 0.000 1.108 157 L CA 1.166 56.220 54.840 0.356 0.000 0.830 157 L CB -0.046 42.175 42.059 0.271 0.000 0.959 157 L HN 0.179 nan 8.230 nan 0.000 0.457 158 Q N 0.277 120.211 119.800 0.223 0.000 2.135 158 Q HA -0.238 4.092 4.340 -0.016 0.000 0.204 158 Q C 2.159 178.269 176.000 0.184 0.000 0.981 158 Q CA 1.836 57.734 55.803 0.159 0.000 0.856 158 Q CB -0.122 28.682 28.738 0.111 0.000 0.902 158 Q HN 0.442 nan 8.270 nan 0.000 0.425 159 K N -0.965 119.602 120.400 0.278 0.000 2.113 159 K HA -0.144 4.166 4.320 -0.016 0.000 0.208 159 K C 1.888 178.680 176.600 0.320 0.000 1.047 159 K CA 1.473 57.946 56.287 0.310 0.000 0.928 159 K CB -0.086 32.670 32.500 0.427 0.000 0.716 159 K HN 0.118 nan 8.250 nan 0.000 0.446 160 V N 0.541 120.611 119.914 0.259 0.000 2.323 160 V HA -0.208 3.902 4.120 -0.016 0.000 0.244 160 V C 2.270 178.279 176.094 -0.141 0.000 1.041 160 V CA 1.340 63.646 62.300 0.010 0.000 1.025 160 V CB -0.245 31.612 31.823 0.057 0.000 0.656 160 V HN 0.063 nan 8.190 nan 0.000 0.451 161 V N 0.505 120.398 119.914 -0.034 0.000 2.252 161 V HA -0.313 3.798 4.120 -0.016 0.000 0.249 161 V C 2.286 178.320 176.094 -0.100 0.000 1.056 161 V CA 2.414 64.675 62.300 -0.066 0.000 1.022 161 V CB -0.770 31.070 31.823 0.028 0.000 0.641 161 V HN 0.572 nan 8.190 nan 0.000 0.445 162 D N -0.619 119.762 120.400 -0.032 0.000 2.218 162 D HA -0.118 4.512 4.640 -0.016 0.000 0.204 162 D C 1.946 178.211 176.300 -0.059 0.000 0.976 162 D CA 1.133 55.116 54.000 -0.028 0.000 0.853 162 D CB -0.140 40.672 40.800 0.020 0.000 0.939 162 D HN 0.373 nan 8.370 nan 0.000 0.481 163 V N 0.623 120.484 119.914 -0.088 0.000 3.129 163 V HA -0.038 4.073 4.120 -0.016 0.000 0.259 163 V C 2.177 178.125 176.094 -0.245 0.000 1.116 163 V CA 0.388 62.611 62.300 -0.128 0.000 1.127 163 V CB -0.146 31.615 31.823 -0.104 0.000 0.742 163 V HN 0.144 nan 8.190 nan 0.000 0.474 164 L N -0.442 120.585 121.223 -0.326 0.000 2.042 164 L HA -0.196 4.135 4.340 -0.016 0.000 0.210 164 L C 2.375 179.088 176.870 -0.261 0.000 1.076 164 L CA 1.897 56.491 54.840 -0.409 0.000 0.749 164 L CB -0.859 40.896 42.059 -0.507 0.000 0.893 164 L HN 0.321 nan 8.230 nan 0.000 0.432 165 D N 0.096 120.387 120.400 -0.181 0.000 2.157 165 D HA -0.192 4.438 4.640 -0.016 0.000 0.191 165 D C 2.283 178.516 176.300 -0.112 0.000 1.004 165 D CA 1.751 55.678 54.000 -0.121 0.000 0.854 165 D CB -0.082 40.666 40.800 -0.086 0.000 0.936 165 D HN 0.204 nan 8.370 nan 0.000 0.446 166 S N -0.170 115.461 115.700 -0.116 0.000 2.469 166 S HA -0.077 4.383 4.470 -0.016 0.000 0.238 166 S C 1.609 176.144 174.600 -0.108 0.000 0.998 166 S CA 0.489 58.629 58.200 -0.099 0.000 0.957 166 S CB -0.098 63.050 63.200 -0.086 0.000 0.764 166 S HN 0.485 nan 8.310 nan 0.000 0.514 167 I N -2.198 118.285 120.570 -0.144 0.000 3.241 167 I HA 0.456 4.616 4.170 -0.016 0.000 0.333 167 I C 0.871 176.912 176.117 -0.126 0.000 1.534 167 I CA -0.519 60.700 61.300 -0.136 0.000 0.979 167 I CB 0.377 38.275 38.000 -0.170 0.000 1.497 167 I HN -0.166 nan 8.210 nan 0.000 0.530 168 K N 1.718 122.054 120.400 -0.106 0.000 2.044 168 K HA -0.107 4.204 4.320 -0.016 0.000 0.210 168 K C 0.982 177.550 176.600 -0.054 0.000 1.049 168 K CA 2.116 58.353 56.287 -0.085 0.000 0.927 168 K CB 0.009 32.471 32.500 -0.064 0.000 0.713 168 K HN 0.723 nan 8.250 nan 0.000 0.443 169 T N -1.759 112.771 114.554 -0.040 0.000 2.950 169 T HA 0.231 4.572 4.350 -0.016 0.000 0.288 169 T C -0.573 174.116 174.700 -0.018 0.000 1.035 169 T CA -1.092 60.998 62.100 -0.017 0.000 1.028 169 T CB 1.726 70.589 68.868 -0.008 0.000 1.109 169 T HN 0.115 nan 8.240 nan 0.000 0.514 170 K N 0.200 120.602 120.400 0.002 0.000 2.472 170 K HA 0.346 4.656 4.320 -0.016 0.000 0.280 170 K C 1.323 177.913 176.600 -0.017 0.000 1.028 170 K CA 1.089 57.375 56.287 -0.003 0.000 1.045 170 K CB -0.615 31.898 32.500 0.021 0.000 0.902 170 K HN 1.134 nan 8.250 nan 0.000 0.478 171 G N 3.067 111.848 108.800 -0.030 0.000 2.232 171 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.226 171 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.226 171 G C -0.327 174.550 174.900 -0.038 0.000 0.996 171 G CA -0.244 44.837 45.100 -0.032 0.000 0.626 171 G HN 0.545 nan 8.290 nan 0.000 0.509 172 K N 1.329 121.702 120.400 -0.044 0.000 2.237 172 K HA 0.645 4.955 4.320 -0.016 0.000 0.270 172 K C 0.458 177.018 176.600 -0.066 0.000 1.015 172 K CA 0.552 56.807 56.287 -0.052 0.000 0.949 172 K CB 1.503 33.968 32.500 -0.059 0.000 0.976 172 K HN 0.911 nan 8.250 nan 0.000 0.472 173 S N -0.786 114.876 115.700 -0.065 0.000 2.556 173 S HA 0.827 5.287 4.470 -0.016 0.000 0.271 173 S C -1.345 173.216 174.600 -0.066 0.000 1.135 173 S CA -0.960 57.196 58.200 -0.073 0.000 0.858 173 S CB 2.111 65.275 63.200 -0.061 0.000 1.114 173 S HN 0.620 nan 8.310 nan 0.000 0.468 174 A N 1.452 124.229 122.820 -0.072 0.000 2.486 174 A HA 0.702 5.013 4.320 -0.016 0.000 0.300 174 A C -1.191 176.397 177.584 0.008 0.000 1.048 174 A CA -0.781 51.233 52.037 -0.037 0.000 0.696 174 A CB 0.944 19.915 19.000 -0.049 0.000 1.278 174 A HN 0.793 nan 8.150 nan 0.000 0.405 175 D N 0.507 120.922 120.400 0.026 0.000 2.488 175 D HA 0.274 4.904 4.640 -0.016 0.000 0.238 175 D C -0.985 175.397 176.300 0.137 0.000 1.138 175 D CA 1.437 55.464 54.000 0.045 0.000 0.873 175 D CB 0.361 41.171 40.800 0.017 0.000 1.183 175 D HN 0.358 nan 8.370 nan 0.000 0.458 176 F N 1.852 121.746 119.950 -0.094 0.000 2.872 176 F HA 0.101 4.626 4.527 -0.004 0.000 0.363 176 F C -0.203 175.543 175.800 -0.091 0.000 1.357 176 F CA -0.476 57.462 58.000 -0.103 0.000 1.174 176 F CB 0.356 39.258 39.000 -0.164 0.000 1.860 176 F HN 0.131 nan 8.300 nan 0.000 0.615 177 T N -1.401 113.023 114.554 -0.216 0.000 2.912 177 T HA 0.353 4.693 4.350 -0.016 0.000 0.280 177 T C 0.355 174.927 174.700 -0.213 0.000 0.989 177 T CA -0.401 61.591 62.100 -0.181 0.000 0.995 177 T CB 1.207 70.023 68.868 -0.087 0.000 1.077 177 T HN 0.443 nan 8.240 nan 0.000 0.531 178 N N -0.930 117.702 118.700 -0.114 0.000 2.727 178 N HA -0.181 4.550 4.740 -0.016 0.000 0.249 178 N C -1.139 174.333 175.510 -0.063 0.000 1.048 178 N CA 0.438 53.448 53.050 -0.067 0.000 0.714 178 N CB -1.651 36.799 38.487 -0.062 0.000 0.959 178 N HN 0.633 nan 8.380 nan 0.000 0.544 179 F N 1.195 121.019 119.950 -0.210 0.000 2.408 179 F HA 0.389 4.911 4.527 -0.008 0.000 0.344 179 F C 0.012 175.874 175.800 0.102 0.000 1.112 179 F CA -1.124 56.793 58.000 -0.138 0.000 1.096 179 F CB 0.930 39.784 39.000 -0.243 0.000 1.129 179 F HN -0.037 nan 8.300 nan 0.000 0.486 180 D N 8.549 128.521 120.400 -0.714 0.000 2.427 180 D HA 0.290 4.920 4.640 -0.016 0.000 0.226 180 D C -1.827 174.131 176.300 -0.571 0.000 1.076 180 D CA -2.362 51.384 54.000 -0.423 0.000 0.849 180 D CB 1.865 42.522 40.800 -0.238 0.000 1.052 180 D HN 0.292 nan 8.370 nan 0.000 0.515 181 P HA -0.061 nan 4.420 nan 0.000 0.228 181 P C 1.091 178.403 177.300 0.020 0.000 1.151 181 P CA 0.440 63.531 63.100 -0.016 0.000 0.770 181 P CB 0.431 32.075 31.700 -0.092 0.000 0.786 182 R N -0.218 120.307 120.500 0.042 0.000 2.152 182 R HA -0.009 4.321 4.340 -0.016 0.000 0.232 182 R C 2.436 178.740 176.300 0.008 0.000 1.117 182 R CA 1.282 57.424 56.100 0.069 0.000 0.981 182 R CB -1.012 29.315 30.300 0.045 0.000 0.870 182 R HN 0.233 nan 8.270 nan 0.000 0.451 183 G N 0.151 108.922 108.800 -0.050 0.000 2.776 183 G HA2 -0.100 3.851 3.960 -0.016 0.000 0.209 183 G HA3 -0.100 3.851 3.960 -0.016 0.000 0.209 183 G C 1.141 176.069 174.900 0.047 0.000 1.145 183 G CA 0.167 45.254 45.100 -0.020 0.000 0.791 183 G HN 0.179 nan 8.290 nan 0.000 0.530 184 L N -0.363 120.891 121.223 0.052 0.000 2.590 184 L HA 0.379 4.709 4.340 -0.016 0.000 0.227 184 L C 0.732 177.628 176.870 0.043 0.000 1.099 184 L CA -0.201 54.682 54.840 0.072 0.000 0.872 184 L CB 0.124 42.202 42.059 0.031 0.000 1.088 184 L HN 0.049 nan 8.230 nan 0.000 0.479 185 L N 2.043 123.285 121.223 0.032 0.000 2.371 185 L HA 0.271 4.602 4.340 -0.016 0.000 0.272 185 L C -1.733 175.141 176.870 0.008 0.000 1.124 185 L CA -1.685 53.164 54.840 0.014 0.000 0.816 185 L CB 0.529 42.590 42.059 0.003 0.000 1.129 185 L HN -0.125 nan 8.230 nan 0.000 0.448 186 P HA 0.040 nan 4.420 nan 0.000 0.275 186 P C 0.074 177.361 177.300 -0.022 0.000 1.266 186 P CA -0.419 62.677 63.100 -0.006 0.000 0.793 186 P CB 0.958 32.650 31.700 -0.013 0.000 1.074 187 E N 0.037 120.222 120.200 -0.026 0.000 2.046 187 E HA -0.066 4.275 4.350 -0.016 0.000 0.190 187 E C 0.612 177.182 176.600 -0.049 0.000 0.982 187 E CA 0.506 56.886 56.400 -0.033 0.000 0.800 187 E CB -0.064 29.619 29.700 -0.029 0.000 0.756 187 E HN 0.382 nan 8.360 nan 0.000 0.449 188 S N -0.438 115.223 115.700 -0.065 0.000 2.610 188 S HA 0.262 4.723 4.470 -0.016 0.000 0.273 188 S C 0.505 175.055 174.600 -0.083 0.000 1.274 188 S CA -0.652 57.494 58.200 -0.089 0.000 1.023 188 S CB 1.028 64.145 63.200 -0.138 0.000 0.962 188 S HN 0.340 nan 8.310 nan 0.000 0.523 189 L N 2.380 123.560 121.223 -0.072 0.000 2.857 189 L HA 0.304 4.634 4.340 -0.016 0.000 0.249 189 L C -0.246 176.641 176.870 0.030 0.000 1.172 189 L CA -0.227 54.595 54.840 -0.031 0.000 0.980 189 L CB 0.058 42.099 42.059 -0.029 0.000 1.299 189 L HN 0.541 nan 8.230 nan 0.000 0.535 190 D N 1.166 121.502 120.400 -0.107 0.000 2.443 190 D HA 0.222 4.852 4.640 -0.016 0.000 0.239 190 D C -0.404 175.796 176.300 -0.166 0.000 1.136 190 D CA 0.739 54.598 54.000 -0.234 0.000 0.879 190 D CB 0.681 41.118 40.800 -0.605 0.000 1.195 190 D HN 0.117 nan 8.370 nan 0.000 0.443 191 Y N -1.360 118.839 120.300 -0.169 0.000 2.689 191 Y HA 0.655 5.195 4.550 -0.016 0.000 0.333 191 Y C -1.415 174.460 175.900 -0.042 0.000 1.190 191 Y CA -1.431 56.595 58.100 -0.123 0.000 1.063 191 Y CB 1.121 39.568 38.460 -0.022 0.000 1.294 191 Y HN 0.229 nan 8.280 nan 0.000 0.466 192 W N 0.460 122.022 121.300 0.436 0.000 2.706 192 W HA 0.652 5.301 4.660 -0.017 0.000 0.346 192 W C -0.875 175.903 176.519 0.432 0.000 1.071 192 W CA -0.769 56.774 57.345 0.330 0.000 1.206 192 W CB 2.279 31.910 29.460 0.284 0.000 1.413 192 W HN 0.722 nan 8.180 nan 0.000 0.542 193 T N 2.070 116.984 114.554 0.600 0.000 2.932 193 T HA 0.624 4.964 4.350 -0.016 0.000 0.318 193 T C -1.864 173.093 174.700 0.429 0.000 1.265 193 T CA -0.256 62.106 62.100 0.437 0.000 1.036 193 T CB 1.322 70.419 68.868 0.380 0.000 1.209 193 T HN 0.354 nan 8.240 nan 0.000 0.484 194 Y N 1.692 122.138 120.300 0.244 0.000 2.641 194 Y HA 0.741 5.281 4.550 -0.017 0.000 0.333 194 Y C -3.278 172.763 175.900 0.234 0.000 1.174 194 Y CA -2.403 55.816 58.100 0.199 0.000 1.057 194 Y CB 0.649 39.210 38.460 0.169 0.000 1.322 194 Y HN 0.424 nan 8.280 nan 0.000 0.457 195 P HA 0.494 nan 4.420 nan 0.000 0.282 195 P C -0.354 177.077 177.300 0.218 0.000 1.262 195 P CA 0.523 63.691 63.100 0.113 0.000 0.773 195 P CB 1.703 33.489 31.700 0.143 0.000 0.879 196 G N 1.651 110.578 108.800 0.211 0.000 2.976 196 G HA2 0.637 4.587 3.960 -0.016 0.000 0.276 196 G HA3 0.637 4.587 3.960 -0.016 0.000 0.276 196 G C -0.944 174.161 174.900 0.342 0.000 1.207 196 G CA -0.404 44.932 45.100 0.392 0.000 0.803 196 G HN 0.628 nan 8.290 nan 0.000 0.572 197 S N -1.467 114.488 115.700 0.426 0.000 2.745 197 S HA 0.750 5.210 4.470 -0.016 0.000 0.306 197 S C -0.141 174.695 174.600 0.394 0.000 1.137 197 S CA -0.766 57.614 58.200 0.300 0.000 0.900 197 S CB 0.957 64.272 63.200 0.193 0.000 1.176 197 S HN 0.611 nan 8.310 nan 0.000 0.520 198 L N 0.812 122.163 121.223 0.212 0.000 2.482 198 L HA 0.152 4.482 4.340 -0.016 0.000 0.273 198 L C 1.715 178.739 176.870 0.257 0.000 1.228 198 L CA -0.635 54.333 54.840 0.213 0.000 0.827 198 L CB 0.160 42.267 42.059 0.080 0.000 1.099 198 L HN 1.071 nan 8.230 nan 0.000 0.494 199 C N -2.581 116.913 119.300 0.324 0.000 2.594 199 C HA 0.187 4.638 4.460 -0.016 0.000 0.265 199 C C 1.112 176.246 174.990 0.240 0.000 1.351 199 C CA 0.098 59.309 59.018 0.322 0.000 1.744 199 C CB -1.469 26.552 27.740 0.467 0.000 1.890 199 C HN 0.877 nan 8.230 nan 0.000 0.551 200 T N -4.414 110.128 114.554 -0.022 0.000 2.864 200 T HA 0.614 4.954 4.350 -0.016 0.000 0.299 200 T C -3.412 170.730 174.700 -0.930 0.000 1.166 200 T CA -1.532 60.218 62.100 -0.584 0.000 1.007 200 T CB 1.150 69.731 68.868 -0.478 0.000 1.219 200 T HN -0.137 nan 8.240 nan 0.000 0.506 201 P HA 0.056 nan 4.420 nan 0.000 0.267 201 P C -1.642 174.994 177.300 -1.106 0.000 1.175 201 P CA -0.686 61.310 63.100 -1.841 0.000 0.763 201 P CB 0.046 29.960 31.700 -2.977 0.000 0.795 202 P HA -0.048 nan 4.420 nan 0.000 0.236 202 P C 0.353 177.393 177.300 -0.433 0.000 1.172 202 P CA 0.565 63.228 63.100 -0.728 0.000 0.759 202 P CB -0.253 31.298 31.700 -0.248 0.000 0.843 203 L N -3.202 117.782 121.223 -0.397 0.000 3.976 203 L HA -0.209 4.121 4.340 -0.016 0.000 0.418 203 L C 0.501 177.342 176.870 -0.048 0.000 1.177 203 L CA 0.011 54.751 54.840 -0.165 0.000 0.968 203 L CB -2.229 39.764 42.059 -0.110 0.000 1.933 203 L HN 0.093 nan 8.230 nan 0.000 0.976 204 L N 0.924 122.110 121.223 -0.062 0.000 2.525 204 L HA -0.026 4.304 4.340 -0.016 0.000 0.278 204 L C 1.250 178.128 176.870 0.013 0.000 1.218 204 L CA 0.581 55.403 54.840 -0.031 0.000 0.878 204 L CB 0.171 42.188 42.059 -0.070 0.000 1.127 204 L HN 0.198 nan 8.230 nan 0.000 0.492 205 E N 2.667 122.881 120.200 0.023 0.000 2.201 205 E HA 0.092 4.433 4.350 -0.016 0.000 0.272 205 E C 0.212 176.830 176.600 0.030 0.000 1.228 205 E CA -0.239 56.194 56.400 0.055 0.000 1.305 205 E CB 0.138 29.875 29.700 0.062 0.000 1.381 205 E HN 0.722 nan 8.360 nan 0.000 0.475 206 C N -1.445 117.861 119.300 0.011 0.000 3.115 206 C HA 0.430 4.880 4.460 -0.016 0.000 0.277 206 C C 0.398 175.380 174.990 -0.013 0.000 1.460 206 C CA -0.620 58.386 59.018 -0.020 0.000 1.789 206 C CB -0.982 26.708 27.740 -0.084 0.000 2.674 206 C HN 0.117 nan 8.230 nan 0.000 0.582 207 V N 1.832 121.739 119.914 -0.013 0.000 2.459 207 V HA 0.474 4.585 4.120 -0.016 0.000 0.295 207 V C 0.053 176.054 176.094 -0.156 0.000 1.029 207 V CA 0.295 62.516 62.300 -0.132 0.000 0.874 207 V CB 1.844 33.498 31.823 -0.283 0.000 0.985 207 V HN 0.435 nan 8.190 nan 0.000 0.438 208 T N 4.540 118.955 114.554 -0.232 0.000 2.738 208 T HA 0.317 4.658 4.350 -0.016 0.000 0.298 208 T C -0.607 173.865 174.700 -0.381 0.000 0.962 208 T CA -0.052 61.915 62.100 -0.221 0.000 0.972 208 T CB 0.083 68.842 68.868 -0.182 0.000 0.928 208 T HN 0.552 nan 8.240 nan 0.000 0.474 209 W N 3.611 124.696 121.300 -0.359 0.000 2.315 209 W HA 0.587 5.235 4.660 -0.020 0.000 0.316 209 W C -0.076 176.307 176.519 -0.227 0.000 1.211 209 W CA -0.778 56.349 57.345 -0.364 0.000 1.201 209 W CB 0.547 29.616 29.460 -0.652 0.000 1.184 209 W HN 0.456 nan 8.180 nan 0.000 0.544 210 I N 4.519 125.117 120.570 0.046 0.000 2.493 210 I HA 0.202 4.362 4.170 -0.016 0.000 0.279 210 I C -0.854 175.332 176.117 0.114 0.000 1.045 210 I CA -0.819 60.488 61.300 0.011 0.000 1.106 210 I CB 0.926 38.763 38.000 -0.271 0.000 1.216 210 I HN -0.077 nan 8.210 nan 0.000 0.459 211 V N 6.741 126.800 119.914 0.242 0.000 2.347 211 V HA 0.361 4.472 4.120 -0.016 0.000 0.280 211 V C 0.367 176.638 176.094 0.295 0.000 1.021 211 V CA -0.666 61.753 62.300 0.198 0.000 0.847 211 V CB 1.379 33.293 31.823 0.152 0.000 0.990 211 V HN 0.484 nan 8.190 nan 0.000 0.444 212 L N 4.606 125.897 121.223 0.114 0.000 2.410 212 L HA 0.212 4.542 4.340 -0.016 0.000 0.273 212 L C 1.760 178.702 176.870 0.119 0.000 1.144 212 L CA -0.020 54.860 54.840 0.067 0.000 0.863 212 L CB 0.415 42.474 42.059 -0.001 0.000 1.140 212 L HN 0.763 nan 8.230 nan 0.000 0.463 213 K N 3.191 123.507 120.400 -0.139 0.000 2.103 213 K HA -0.133 4.177 4.320 -0.016 0.000 0.207 213 K C 0.721 177.334 176.600 0.022 0.000 1.048 213 K CA 1.198 57.336 56.287 -0.248 0.000 0.930 213 K CB 0.222 32.167 32.500 -0.925 0.000 0.716 213 K HN 0.648 nan 8.250 nan 0.000 0.444 214 E N 1.939 122.103 120.200 -0.059 0.000 2.167 214 E HA 0.192 4.533 4.350 -0.016 0.000 0.284 214 E C -2.433 174.185 176.600 0.031 0.000 1.016 214 E CA -2.915 53.475 56.400 -0.016 0.000 0.817 214 E CB 1.127 30.788 29.700 -0.065 0.000 1.080 214 E HN 0.137 nan 8.360 nan 0.000 0.397 215 P HA 0.201 nan 4.420 nan 0.000 0.281 215 P C -0.343 176.983 177.300 0.045 0.000 1.249 215 P CA -0.333 62.786 63.100 0.031 0.000 0.810 215 P CB 0.679 32.356 31.700 -0.038 0.000 1.008 216 I N -1.398 119.209 120.570 0.061 0.000 2.566 216 I HA 0.636 4.796 4.170 -0.016 0.000 0.303 216 I C 0.058 176.221 176.117 0.076 0.000 0.983 216 I CA -0.843 60.496 61.300 0.065 0.000 1.235 216 I CB 1.774 39.819 38.000 0.076 0.000 1.386 216 I HN 0.288 nan 8.210 nan 0.000 0.494 217 S N 4.524 120.263 115.700 0.063 0.000 2.608 217 S HA 0.834 5.294 4.470 -0.016 0.000 0.291 217 S C -0.334 174.291 174.600 0.042 0.000 1.146 217 S CA -0.453 57.781 58.200 0.057 0.000 1.043 217 S CB 1.759 64.987 63.200 0.047 0.000 1.037 217 S HN 1.063 nan 8.310 nan 0.000 0.520 218 V N -0.481 119.444 119.914 0.018 0.000 3.049 218 V HA 0.861 4.971 4.120 -0.016 0.000 0.309 218 V C -0.032 176.040 176.094 -0.036 0.000 1.148 218 V CA -0.738 61.550 62.300 -0.019 0.000 0.990 218 V CB 1.219 32.996 31.823 -0.075 0.000 1.039 218 V HN 1.203 nan 8.190 nan 0.000 0.430 219 S N 1.119 116.792 115.700 -0.045 0.000 2.614 219 S HA 0.316 4.776 4.470 -0.016 0.000 0.265 219 S C 1.451 176.008 174.600 -0.072 0.000 1.303 219 S CA 0.326 58.501 58.200 -0.042 0.000 1.000 219 S CB 1.291 64.473 63.200 -0.030 0.000 0.935 219 S HN 1.768 nan 8.310 nan 0.000 0.551 220 S N 1.009 116.677 115.700 -0.054 0.000 2.383 220 S HA -0.165 4.295 4.470 -0.016 0.000 0.229 220 S C 1.641 176.195 174.600 -0.076 0.000 1.030 220 S CA 1.459 59.623 58.200 -0.059 0.000 1.002 220 S CB -0.762 62.419 63.200 -0.033 0.000 0.829 220 S HN 0.805 nan 8.310 nan 0.000 0.467 221 E N 1.101 121.263 120.200 -0.063 0.000 2.285 221 E HA -0.063 4.278 4.350 -0.016 0.000 0.194 221 E C 2.011 178.557 176.600 -0.090 0.000 0.997 221 E CA 0.610 56.973 56.400 -0.062 0.000 0.845 221 E CB -0.757 28.919 29.700 -0.039 0.000 0.782 221 E HN 0.698 nan 8.360 nan 0.000 0.491 222 Q N 0.597 120.325 119.800 -0.120 0.000 2.049 222 Q HA -0.039 4.291 4.340 -0.016 0.000 0.198 222 Q C 2.351 178.141 176.000 -0.350 0.000 0.971 222 Q CA 1.427 57.128 55.803 -0.169 0.000 0.833 222 Q CB -0.080 28.567 28.738 -0.153 0.000 0.896 222 Q HN 0.214 nan 8.270 nan 0.000 0.434 223 V N 0.794 120.444 119.914 -0.440 0.000 2.379 223 V HA -0.207 3.903 4.120 -0.016 0.000 0.245 223 V C 2.051 177.949 176.094 -0.326 0.000 1.044 223 V CA 1.248 63.163 62.300 -0.642 0.000 1.036 223 V CB -0.281 31.289 31.823 -0.422 0.000 0.664 223 V HN 0.333 nan 8.190 nan 0.000 0.453 224 L N -0.030 121.090 121.223 -0.171 0.000 2.043 224 L HA -0.257 4.074 4.340 -0.016 0.000 0.212 224 L C 2.717 179.549 176.870 -0.062 0.000 1.075 224 L CA 2.236 57.028 54.840 -0.080 0.000 0.752 224 L CB -0.616 41.411 42.059 -0.053 0.000 0.891 224 L HN 0.304 nan 8.230 nan 0.000 0.432 225 K N -0.921 119.438 120.400 -0.069 0.000 2.211 225 K HA -0.182 4.128 4.320 -0.016 0.000 0.204 225 K C 2.043 178.613 176.600 -0.050 0.000 1.047 225 K CA 1.224 57.481 56.287 -0.050 0.000 0.935 225 K CB -0.240 32.231 32.500 -0.049 0.000 0.728 225 K HN 0.141 nan 8.250 nan 0.000 0.452 226 F N 1.414 121.116 119.950 -0.414 0.000 2.102 226 F HA -0.099 4.426 4.527 -0.003 0.000 0.298 226 F C 2.130 177.675 175.800 -0.425 0.000 1.105 226 F CA 1.162 58.745 58.000 -0.696 0.000 1.239 226 F CB -0.565 37.699 39.000 -1.227 0.000 0.991 226 F HN -0.083 nan 8.300 nan 0.000 0.474 227 R N 0.192 120.688 120.500 -0.006 0.000 2.357 227 R HA -0.074 4.257 4.340 -0.016 0.000 0.202 227 R C 1.516 177.877 176.300 0.103 0.000 1.047 227 R CA 0.523 56.731 56.100 0.179 0.000 1.034 227 R CB -0.234 30.159 30.300 0.154 0.000 0.875 227 R HN 0.284 nan 8.270 nan 0.000 0.473 228 K N -0.019 120.397 120.400 0.028 0.000 2.404 228 K HA 0.064 4.374 4.320 -0.016 0.000 0.194 228 K C -0.055 176.536 176.600 -0.016 0.000 1.023 228 K CA -0.031 56.255 56.287 -0.001 0.000 1.094 228 K CB 0.305 32.786 32.500 -0.031 0.000 0.841 228 K HN -0.052 nan 8.250 nan 0.000 0.523 229 L N 1.360 122.582 121.223 -0.002 0.000 2.453 229 L HA 0.099 4.429 4.340 -0.016 0.000 0.261 229 L C -0.032 176.813 176.870 -0.042 0.000 1.179 229 L CA 0.362 55.190 54.840 -0.020 0.000 0.813 229 L CB 0.528 42.613 42.059 0.045 0.000 1.110 229 L HN 0.061 nan 8.230 nan 0.000 0.466 230 N N 0.832 119.500 118.700 -0.052 0.000 2.321 230 N HA 0.276 5.006 4.740 -0.016 0.000 0.299 230 N C -0.014 175.486 175.510 -0.016 0.000 1.048 230 N CA -0.586 52.443 53.050 -0.036 0.000 0.836 230 N CB 1.481 39.976 38.487 0.013 0.000 1.269 230 N HN 0.356 nan 8.380 nan 0.000 0.486 231 F N 0.536 120.522 119.950 0.060 0.000 2.270 231 F HA -0.019 4.478 4.527 -0.051 0.000 0.295 231 F C 1.598 177.405 175.800 0.012 0.000 1.087 231 F CA 0.154 58.180 58.000 0.044 0.000 1.365 231 F CB -0.188 38.844 39.000 0.053 0.000 1.056 231 F HN 0.486 nan 8.300 nan 0.000 0.506 232 N N 1.165 119.990 118.700 0.207 0.000 2.416 232 N HA 0.085 4.815 4.740 -0.016 0.000 0.246 232 N C 0.375 175.921 175.510 0.060 0.000 1.260 232 N CA 0.463 53.577 53.050 0.107 0.000 0.897 232 N CB 0.762 39.302 38.487 0.087 0.000 1.110 232 N HN 0.131 nan 8.380 nan 0.000 0.439 233 G N -0.228 108.594 108.800 0.035 0.000 2.537 233 G HA2 0.092 4.042 3.960 -0.016 0.000 0.273 233 G HA3 0.092 4.042 3.960 -0.016 0.000 0.273 233 G C -0.394 174.513 174.900 0.012 0.000 1.189 233 G CA -0.611 44.498 45.100 0.015 0.000 0.881 233 G HN 0.761 nan 8.290 nan 0.000 0.535 234 E N -0.253 119.948 120.200 0.002 0.000 2.417 234 E HA 0.349 4.689 4.350 -0.016 0.000 0.261 234 E C 1.152 177.752 176.600 0.001 0.000 1.000 234 E CA 0.910 57.310 56.400 -0.000 0.000 0.919 234 E CB -0.003 29.693 29.700 -0.007 0.000 0.955 234 E HN 1.010 nan 8.360 nan 0.000 0.455 235 G N 3.774 112.576 108.800 0.003 0.000 2.148 235 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.203 235 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.203 235 G C -0.211 174.692 174.900 0.006 0.000 0.993 235 G CA 0.136 45.237 45.100 0.003 0.000 0.661 235 G HN 0.573 nan 8.290 nan 0.000 0.518 236 E N 0.180 120.387 120.200 0.011 0.000 2.339 236 E HA 0.542 4.883 4.350 -0.016 0.000 0.262 236 E C -2.638 173.975 176.600 0.022 0.000 0.934 236 E CA -2.344 54.065 56.400 0.015 0.000 0.802 236 E CB 1.475 31.185 29.700 0.017 0.000 1.275 236 E HN 0.053 nan 8.360 nan 0.000 0.427 237 P HA -0.084 nan 4.420 nan 0.000 0.263 237 P C -0.832 176.496 177.300 0.046 0.000 1.175 237 P CA 0.394 63.513 63.100 0.032 0.000 0.761 237 P CB 0.341 32.059 31.700 0.030 0.000 0.794 238 E N 2.243 122.471 120.200 0.047 0.000 2.217 238 E HA 0.044 4.384 4.350 -0.016 0.000 0.279 238 E C -0.323 176.326 176.600 0.081 0.000 1.068 238 E CA -0.220 56.214 56.400 0.057 0.000 0.882 238 E CB 0.256 29.982 29.700 0.043 0.000 1.039 238 E HN 0.363 nan 8.360 nan 0.000 0.418 239 E N 6.307 126.576 120.200 0.116 0.000 2.207 239 E HA 0.164 4.505 4.350 -0.016 0.000 0.250 239 E C -0.803 175.914 176.600 0.195 0.000 0.890 239 E CA -0.615 55.895 56.400 0.184 0.000 0.749 239 E CB 0.681 30.524 29.700 0.238 0.000 1.193 239 E HN 0.571 nan 8.360 nan 0.000 0.423 240 L N 4.505 125.807 121.223 0.131 0.000 2.499 240 L HA 0.089 4.420 4.340 -0.016 0.000 0.273 240 L C 0.918 177.727 176.870 -0.101 0.000 1.195 240 L CA 0.421 55.288 54.840 0.046 0.000 0.882 240 L CB 0.347 42.453 42.059 0.078 0.000 1.133 240 L HN 0.602 nan 8.230 nan 0.000 0.483 241 M N 6.479 125.849 119.600 -0.384 0.000 2.383 241 M HA 0.369 4.839 4.480 -0.016 0.000 0.337 241 M C -0.761 175.372 176.300 -0.277 0.000 1.422 241 M CA -0.292 54.380 55.300 -1.046 0.000 1.333 241 M CB -0.056 32.081 32.600 -0.771 0.000 1.488 241 M HN 0.475 nan 8.290 nan 0.000 0.454 242 V N 1.051 120.856 119.914 -0.182 0.000 3.188 242 V HA 0.533 4.644 4.120 -0.016 0.000 0.305 242 V C -0.371 175.738 176.094 0.026 0.000 1.232 242 V CA -0.964 61.354 62.300 0.030 0.000 1.043 242 V CB 1.891 33.844 31.823 0.218 0.000 1.068 242 V HN 0.741 nan 8.190 nan 0.000 0.439 243 D N 2.313 122.753 120.400 0.066 0.000 2.686 243 D HA -0.158 4.472 4.640 -0.016 0.000 0.235 243 D C 0.312 176.381 176.300 -0.386 0.000 1.160 243 D CA 1.418 55.428 54.000 0.016 0.000 0.645 243 D CB -0.813 39.993 40.800 0.010 0.000 1.039 243 D HN 1.056 nan 8.370 nan 0.000 0.423 244 N N 0.423 118.864 118.700 -0.432 0.000 3.052 244 N HA 0.049 4.780 4.740 -0.016 0.000 0.302 244 N C -0.093 175.026 175.510 -0.652 0.000 1.332 244 N CA -0.522 51.879 53.050 -1.080 0.000 1.129 244 N CB -0.498 37.562 38.487 -0.712 0.000 1.436 244 N HN 0.467 nan 8.380 nan 0.000 0.536 245 W N -0.532 120.588 121.300 -0.300 0.000 2.844 245 W HA 0.527 5.177 4.660 -0.017 0.000 0.340 245 W C -0.649 175.991 176.519 0.201 0.000 1.093 245 W CA -1.087 56.300 57.345 0.070 0.000 1.212 245 W CB 0.839 30.337 29.460 0.062 0.000 1.422 245 W HN -0.119 nan 8.180 nan 0.000 0.515 246 R N 3.112 123.870 120.500 0.430 0.000 2.349 246 R HA 0.455 4.785 4.340 -0.016 0.000 0.299 246 R C -2.267 174.197 176.300 0.273 0.000 1.027 246 R CA -1.367 54.863 56.100 0.216 0.000 0.958 246 R CB 1.244 31.655 30.300 0.185 0.000 1.047 246 R HN 0.109 nan 8.270 nan 0.000 0.468 247 P HA 0.075 nan 4.420 nan 0.000 0.272 247 P C -1.118 176.218 177.300 0.060 0.000 1.230 247 P CA -0.273 62.941 63.100 0.191 0.000 0.788 247 P CB 0.735 32.482 31.700 0.078 0.000 0.949 248 A N 2.092 124.933 122.820 0.034 0.000 2.498 248 A HA 0.206 4.516 4.320 -0.016 0.000 0.239 248 A C 0.222 177.776 177.584 -0.049 0.000 1.068 248 A CA 0.105 52.117 52.037 -0.042 0.000 0.766 248 A CB -0.309 18.659 19.000 -0.053 0.000 1.003 248 A HN 0.432 nan 8.150 nan 0.000 0.497 249 Q N 0.581 120.339 119.800 -0.071 0.000 2.240 249 Q HA 0.514 4.844 4.340 -0.016 0.000 0.260 249 Q C -2.580 173.382 176.000 -0.065 0.000 1.018 249 Q CA -2.099 53.671 55.803 -0.055 0.000 0.898 249 Q CB 0.179 28.897 28.738 -0.034 0.000 1.301 249 Q HN 0.490 nan 8.270 nan 0.000 0.469 250 P HA 0.053 nan 4.420 nan 0.000 0.271 250 P C 0.467 177.738 177.300 -0.049 0.000 1.216 250 P CA -0.322 62.750 63.100 -0.047 0.000 0.771 250 P CB 0.563 32.243 31.700 -0.034 0.000 0.864 251 L N 3.550 124.735 121.223 -0.063 0.000 2.093 251 L HA -0.064 4.266 4.340 -0.016 0.000 0.208 251 L C 0.579 177.435 176.870 -0.022 0.000 1.085 251 L CA 1.380 56.179 54.840 -0.068 0.000 0.755 251 L CB -1.133 40.872 42.059 -0.089 0.000 0.904 251 L HN 0.430 nan 8.230 nan 0.000 0.435 252 K N 1.216 121.607 120.400 -0.015 0.000 3.419 252 K HA -0.330 3.980 4.320 -0.016 0.000 0.272 252 K C 0.753 177.360 176.600 0.012 0.000 0.973 252 K CA 0.680 56.967 56.287 0.001 0.000 0.749 252 K CB -2.018 30.488 32.500 0.011 0.000 1.403 252 K HN 0.881 nan 8.250 nan 0.000 0.456 253 N N -2.326 116.379 118.700 0.007 0.000 2.179 253 N HA -0.278 4.452 4.740 -0.016 0.000 0.201 253 N C -0.211 175.315 175.510 0.026 0.000 1.479 253 N CA 0.850 53.910 53.050 0.016 0.000 3.393 253 N CB -0.874 37.626 38.487 0.022 0.000 0.810 253 N HN 0.346 nan 8.380 nan 0.000 0.431 254 R N 2.168 122.691 120.500 0.038 0.000 2.655 254 R HA -0.069 4.262 4.340 -0.016 0.000 0.266 254 R C 0.086 176.413 176.300 0.046 0.000 0.981 254 R CA 1.265 57.403 56.100 0.064 0.000 1.098 254 R CB 0.079 30.435 30.300 0.093 0.000 0.928 254 R HN 0.486 nan 8.270 nan 0.000 0.425 255 Q N 2.232 122.076 119.800 0.073 0.000 2.353 255 Q HA 0.373 4.704 4.340 -0.016 0.000 0.268 255 Q C -1.112 174.952 176.000 0.106 0.000 1.045 255 Q CA -0.647 55.194 55.803 0.063 0.000 0.811 255 Q CB 1.393 30.165 28.738 0.057 0.000 1.305 255 Q HN 0.499 nan 8.270 nan 0.000 0.447 256 I N 3.687 124.307 120.570 0.084 0.000 2.331 256 I HA 0.333 4.493 4.170 -0.016 0.000 0.292 256 I C -0.402 175.806 176.117 0.151 0.000 0.998 256 I CA -0.490 60.897 61.300 0.144 0.000 1.267 256 I CB 1.322 39.364 38.000 0.071 0.000 1.386 256 I HN 0.409 nan 8.210 nan 0.000 0.476 257 K N 5.112 125.631 120.400 0.198 0.000 2.164 257 K HA 0.791 5.102 4.320 -0.016 0.000 0.258 257 K C -0.714 175.978 176.600 0.153 0.000 0.951 257 K CA -0.621 55.740 56.287 0.123 0.000 0.844 257 K CB 2.291 34.836 32.500 0.074 0.000 1.099 257 K HN 0.659 nan 8.250 nan 0.000 0.435 258 A N 0.674 123.492 122.820 -0.004 0.000 2.337 258 A HA 0.353 4.664 4.320 -0.016 0.000 0.331 258 A C 0.447 177.842 177.584 -0.314 0.000 1.137 258 A CA -0.675 51.241 52.037 -0.202 0.000 0.807 258 A CB 1.023 19.742 19.000 -0.469 0.000 1.250 258 A HN 0.754 nan 8.150 nan 0.000 0.468 259 S N 0.042 115.504 115.700 -0.397 0.000 2.597 259 S HA 0.445 4.905 4.470 -0.016 0.000 0.224 259 S C 0.027 174.715 174.600 0.146 0.000 0.955 259 S CA -0.019 57.979 58.200 -0.337 0.000 0.933 259 S CB -0.917 61.787 63.200 -0.827 0.000 0.788 259 S HN 1.124 nan 8.310 nan 0.000 0.488 260 F N 0.000 119.975 119.950 0.041 0.000 2.286 260 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 260 F CA 0.000 58.016 58.000 0.027 0.000 1.383 260 F CB 0.000 38.907 39.000 -0.155 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574