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 1ccs_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 PGSLDTPPLL 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 0.000 176.425 176.519 -0.156 0.000 1.175 5 W CA 0.000 57.285 57.345 -0.100 0.000 1.226 5 W CB 0.000 29.258 29.460 -0.336 0.000 1.126 6 G N 1.221 110.093 108.800 0.120 0.000 2.604 6 G HA2 0.508 4.457 3.960 -0.018 0.000 0.242 6 G HA3 0.508 4.457 3.960 -0.018 0.000 0.242 6 G C -2.070 172.765 174.900 -0.109 0.000 1.208 6 G CA -0.421 44.566 45.100 -0.188 0.000 0.912 6 G HN 0.479 nan 8.290 nan 0.000 0.502 7 Y N 0.730 120.990 120.300 -0.067 0.000 2.707 7 Y HA 0.484 5.016 4.550 -0.030 0.000 0.249 7 Y C 1.379 177.207 175.900 -0.120 0.000 1.166 7 Y CA -0.238 57.836 58.100 -0.044 0.000 1.184 7 Y CB 1.048 39.481 38.460 -0.045 0.000 1.240 7 Y HN 0.669 nan 8.280 nan 0.000 0.547 8 G N 0.042 108.824 108.800 -0.030 0.000 2.557 8 G HA2 0.187 4.136 3.960 -0.018 0.000 0.292 8 G HA3 0.187 4.136 3.960 -0.018 0.000 0.292 8 G C 0.772 175.643 174.900 -0.048 0.000 1.237 8 G CA -0.394 44.688 45.100 -0.030 0.000 0.978 8 G HN 0.094 nan 8.290 nan 0.000 0.498 9 K N -1.009 119.343 120.400 -0.081 0.000 2.209 9 K HA -0.086 4.224 4.320 -0.018 0.000 0.204 9 K C 1.795 178.189 176.600 -0.343 0.000 1.048 9 K CA 1.721 57.892 56.287 -0.193 0.000 0.940 9 K CB -0.300 32.043 32.500 -0.262 0.000 0.729 9 K HN 0.672 nan 8.250 nan 0.000 0.451 10 H N -1.586 117.414 119.070 -0.118 0.000 2.654 10 H HA 0.165 4.709 4.556 -0.020 0.000 0.264 10 H C 0.285 175.240 175.328 -0.621 0.000 0.954 10 H CA 0.788 56.645 56.048 -0.318 0.000 1.199 10 H CB 0.338 29.994 29.762 -0.177 0.000 1.446 10 H HN 0.349 nan 8.280 nan 0.000 0.516 11 N N -0.241 118.323 118.700 -0.228 0.000 2.240 11 N HA 0.106 4.835 4.740 -0.018 0.000 0.240 11 N C 0.635 176.232 175.510 0.145 0.000 1.277 11 N CA 0.153 53.152 53.050 -0.084 0.000 0.873 11 N CB -0.027 38.454 38.487 -0.011 0.000 1.222 11 N HN 0.135 nan 8.380 nan 0.000 0.507 12 G N 1.301 110.137 108.800 0.060 0.000 2.684 12 G HA2 0.246 4.196 3.960 -0.018 0.000 0.255 12 G HA3 0.246 4.196 3.960 -0.018 0.000 0.255 12 G C -1.479 173.221 174.900 -0.333 0.000 1.219 12 G CA -0.975 44.109 45.100 -0.026 0.000 0.901 12 G HN -0.034 nan 8.290 nan 0.000 0.548 13 P HA -0.119 nan 4.420 nan 0.000 0.218 13 P C 1.680 178.461 177.300 -0.865 0.000 1.146 13 P CA 1.377 63.459 63.100 -1.697 0.000 0.813 13 P CB 0.196 31.133 31.700 -1.272 0.000 0.778 14 E N -1.454 118.494 120.200 -0.420 0.000 2.482 14 E HA -0.181 4.159 4.350 -0.018 0.000 0.196 14 E C 1.230 177.754 176.600 -0.126 0.000 1.047 14 E CA 1.183 57.441 56.400 -0.236 0.000 0.869 14 E CB -0.983 28.587 29.700 -0.216 0.000 0.836 14 E HN 0.461 nan 8.360 nan 0.000 0.520 15 H N -1.288 117.746 119.070 -0.059 0.000 2.639 15 H HA 0.058 4.605 4.556 -0.015 0.000 0.267 15 H C 1.084 176.485 175.328 0.123 0.000 0.958 15 H CA 0.190 56.263 56.048 0.041 0.000 1.221 15 H CB 0.070 29.873 29.762 0.069 0.000 1.446 15 H HN 0.188 nan 8.280 nan 0.000 0.512 16 W N 2.030 123.412 121.300 0.137 0.000 2.331 16 W HA -0.162 4.489 4.660 -0.014 0.000 0.291 16 W C 2.333 178.919 176.519 0.112 0.000 1.214 16 W CA 1.344 58.762 57.345 0.120 0.000 1.228 16 W CB -1.360 28.113 29.460 0.021 0.000 1.135 16 W HN 0.589 nan 8.180 nan 0.000 0.537 17 H N -0.554 118.676 119.070 0.267 0.000 2.457 17 H HA -0.071 4.475 4.556 -0.017 0.000 0.297 17 H C 1.816 177.205 175.328 0.102 0.000 1.092 17 H CA 1.909 58.049 56.048 0.153 0.000 1.309 17 H CB -0.694 29.109 29.762 0.068 0.000 1.382 17 H HN 0.051 nan 8.280 nan 0.000 0.535 18 K N 0.132 120.273 120.400 -0.432 0.000 2.097 18 K HA -0.098 4.212 4.320 -0.018 0.000 0.205 18 K C 1.196 177.689 176.600 -0.178 0.000 1.050 18 K CA 1.541 57.651 56.287 -0.295 0.000 0.938 18 K CB 0.186 32.520 32.500 -0.276 0.000 0.718 18 K HN 0.467 nan 8.250 nan 0.000 0.442 19 D N -0.876 119.397 120.400 -0.212 0.000 2.388 19 D HA 0.050 4.679 4.640 -0.018 0.000 0.208 19 D C -0.346 175.464 176.300 -0.817 0.000 1.035 19 D CA 0.581 54.262 54.000 -0.531 0.000 0.875 19 D CB 0.545 40.921 40.800 -0.708 0.000 0.984 19 D HN 0.046 nan 8.370 nan 0.000 0.508 20 F N 0.361 120.298 119.950 -0.022 0.000 2.691 20 F HA 0.314 4.830 4.527 -0.020 0.000 0.371 20 F C -1.937 173.883 175.800 0.034 0.000 1.159 20 F CA -1.984 56.000 58.000 -0.027 0.000 1.174 20 F CB 1.848 40.787 39.000 -0.102 0.000 1.419 20 F HN -0.271 nan 8.300 nan 0.000 0.514 21 P HA -0.155 nan 4.420 nan 0.000 0.221 21 P C 1.890 179.267 177.300 0.129 0.000 1.145 21 P CA 1.193 64.368 63.100 0.125 0.000 0.795 21 P CB 0.368 32.107 31.700 0.066 0.000 0.775 22 I N -1.313 119.336 120.570 0.131 0.000 3.176 22 I HA -0.132 4.028 4.170 -0.018 0.000 0.275 22 I C 1.749 177.932 176.117 0.109 0.000 1.298 22 I CA 0.334 61.694 61.300 0.100 0.000 1.445 22 I CB -0.129 37.920 38.000 0.082 0.000 1.075 22 I HN -0.102 nan 8.210 nan 0.000 0.482 23 A N 0.905 123.817 122.820 0.153 0.000 1.986 23 A HA -0.201 4.109 4.320 -0.018 0.000 0.220 23 A C 1.872 179.512 177.584 0.095 0.000 1.171 23 A CA 1.463 53.598 52.037 0.163 0.000 0.640 23 A CB -0.261 18.897 19.000 0.263 0.000 0.811 23 A HN 0.470 nan 8.150 nan 0.000 0.451 24 K N -0.010 120.434 120.400 0.073 0.000 2.576 24 K HA 0.245 4.555 4.320 -0.018 0.000 0.209 24 K C 0.744 177.361 176.600 0.029 0.000 1.049 24 K CA 0.257 56.558 56.287 0.023 0.000 1.140 24 K CB 0.491 32.987 32.500 -0.007 0.000 0.871 24 K HN 0.348 nan 8.250 nan 0.000 0.479 25 G N 1.080 109.908 108.800 0.047 0.000 2.553 25 G HA2 0.001 3.950 3.960 -0.018 0.000 0.278 25 G HA3 0.001 3.950 3.960 -0.018 0.000 0.278 25 G C 0.589 175.514 174.900 0.042 0.000 1.349 25 G CA -0.317 44.810 45.100 0.045 0.000 1.037 25 G HN 0.053 nan 8.290 nan 0.000 0.508 26 E N -0.627 119.600 120.200 0.045 0.000 2.435 26 E HA -0.019 4.321 4.350 -0.018 0.000 0.195 26 E C 1.440 178.081 176.600 0.069 0.000 1.029 26 E CA 0.334 56.762 56.400 0.047 0.000 0.865 26 E CB 0.243 29.969 29.700 0.044 0.000 0.833 26 E HN 0.643 nan 8.360 nan 0.000 0.510 27 R N 0.429 120.981 120.500 0.087 0.000 2.718 27 R HA 0.237 4.567 4.340 -0.018 0.000 0.307 27 R C -0.196 176.199 176.300 0.159 0.000 1.244 27 R CA -0.411 55.768 56.100 0.132 0.000 1.348 27 R CB 0.323 30.706 30.300 0.138 0.000 1.304 27 R HN -0.240 nan 8.270 nan 0.000 0.663 28 Q N 0.880 120.756 119.800 0.126 0.000 2.306 28 Q HA 0.387 4.717 4.340 -0.018 0.000 0.241 28 Q C -0.457 175.622 176.000 0.132 0.000 0.948 28 Q CA -0.082 55.794 55.803 0.121 0.000 0.886 28 Q CB 2.059 30.843 28.738 0.077 0.000 1.227 28 Q HN 0.389 nan 8.270 nan 0.000 0.457 29 S N 1.718 117.487 115.700 0.115 0.000 2.634 29 S HA 0.670 5.129 4.470 -0.018 0.000 0.296 29 S C -2.354 172.194 174.600 -0.088 0.000 1.104 29 S CA -1.098 57.097 58.200 -0.007 0.000 0.920 29 S CB 2.111 65.288 63.200 -0.039 0.000 1.111 29 S HN 0.456 nan 8.310 nan 0.000 0.493 30 P HA 0.549 nan 4.420 nan 0.000 0.302 30 P C -0.905 176.171 177.300 -0.373 0.000 1.307 30 P CA -0.420 62.281 63.100 -0.664 0.000 0.754 30 P CB 0.538 31.641 31.700 -0.995 0.000 1.298 31 V N -4.372 115.293 119.914 -0.414 0.000 3.181 31 V HA 0.583 4.692 4.120 -0.018 0.000 0.308 31 V C -1.221 174.781 176.094 -0.153 0.000 1.214 31 V CA -1.039 61.114 62.300 -0.245 0.000 1.053 31 V CB 1.507 33.126 31.823 -0.340 0.000 1.069 31 V HN 0.448 nan 8.190 nan 0.000 0.441 32 D N 0.857 121.168 120.400 -0.149 0.000 2.249 32 D HA 0.477 5.107 4.640 -0.018 0.000 0.246 32 D C -0.355 175.835 176.300 -0.182 0.000 1.114 32 D CA -0.219 53.708 54.000 -0.123 0.000 0.854 32 D CB 0.957 41.694 40.800 -0.104 0.000 1.132 32 D HN 0.664 nan 8.370 nan 0.000 0.461 33 I N 3.633 124.076 120.570 -0.213 0.000 2.281 33 I HA 0.110 4.269 4.170 -0.018 0.000 0.293 33 I C 0.125 176.042 176.117 -0.333 0.000 1.085 33 I CA -0.472 60.603 61.300 -0.376 0.000 1.257 33 I CB 0.735 38.326 38.000 -0.682 0.000 1.430 33 I HN 0.372 nan 8.210 nan 0.000 0.489 34 D N 5.359 125.617 120.400 -0.237 0.000 2.374 34 D HA 0.005 4.634 4.640 -0.018 0.000 0.240 34 D C 1.447 177.650 176.300 -0.162 0.000 1.229 34 D CA -0.151 53.764 54.000 -0.142 0.000 0.895 34 D CB 1.197 41.954 40.800 -0.072 0.000 1.046 34 D HN 0.644 nan 8.370 nan 0.000 0.498 35 T N 1.214 115.658 114.554 -0.183 0.000 3.007 35 T HA -0.140 4.200 4.350 -0.018 0.000 0.270 35 T C 1.366 175.933 174.700 -0.222 0.000 1.107 35 T CA 0.942 62.944 62.100 -0.164 0.000 1.118 35 T CB -0.202 68.611 68.868 -0.092 0.000 0.889 35 T HN 0.456 nan 8.240 nan 0.000 0.506 36 H N -0.010 119.068 119.070 0.013 0.000 2.525 36 H HA 0.195 4.741 4.556 -0.017 0.000 0.275 36 H C 1.946 177.277 175.328 0.004 0.000 0.984 36 H CA 1.196 57.253 56.048 0.015 0.000 1.264 36 H CB 0.161 29.928 29.762 0.008 0.000 1.432 36 H HN 0.398 nan 8.280 nan 0.000 0.549 37 T N 0.322 114.914 114.554 0.063 0.000 3.037 37 T HA 0.245 4.584 4.350 -0.018 0.000 0.252 37 T C 0.968 175.673 174.700 0.010 0.000 1.073 37 T CA 0.172 62.290 62.100 0.030 0.000 1.091 37 T CB -0.007 68.868 68.868 0.012 0.000 0.935 37 T HN 0.309 nan 8.240 nan 0.000 0.488 38 A N 2.181 124.997 122.820 -0.007 0.000 2.511 38 A HA 0.313 4.623 4.320 -0.018 0.000 0.242 38 A C 0.425 178.027 177.584 0.029 0.000 1.069 38 A CA 0.213 52.258 52.037 0.013 0.000 0.763 38 A CB 0.190 19.218 19.000 0.047 0.000 1.001 38 A HN 0.085 nan 8.150 nan 0.000 0.498 39 K N 2.150 122.568 120.400 0.030 0.000 2.240 39 K HA 0.170 4.480 4.320 -0.018 0.000 0.271 39 K C -1.151 175.445 176.600 -0.007 0.000 1.018 39 K CA -0.416 55.885 56.287 0.022 0.000 0.874 39 K CB 0.901 33.410 32.500 0.015 0.000 1.098 39 K HN 0.691 nan 8.250 nan 0.000 0.458 40 Y N 3.544 123.788 120.300 -0.092 0.000 2.605 40 Y HA -0.024 4.515 4.550 -0.018 0.000 0.336 40 Y C -0.298 175.554 175.900 -0.079 0.000 1.111 40 Y CA -0.047 57.972 58.100 -0.136 0.000 1.422 40 Y CB 0.290 38.667 38.460 -0.138 0.000 1.193 40 Y HN 0.430 nan 8.280 nan 0.000 0.526 41 D N 9.363 129.289 120.400 -0.790 0.000 2.441 41 D HA 0.284 4.914 4.640 -0.018 0.000 0.231 41 D C -2.083 173.730 176.300 -0.812 0.000 1.073 41 D CA -2.656 50.991 54.000 -0.589 0.000 0.850 41 D CB 1.706 42.344 40.800 -0.271 0.000 1.062 41 D HN 0.349 nan 8.370 nan 0.000 0.524 42 P HA -0.073 nan 4.420 nan 0.000 0.230 42 P C 0.907 178.108 177.300 -0.165 0.000 1.158 42 P CA 0.521 63.404 63.100 -0.361 0.000 0.769 42 P CB 0.125 31.808 31.700 -0.029 0.000 0.807 43 S N -1.545 114.066 115.700 -0.150 0.000 2.671 43 S HA 0.093 4.552 4.470 -0.018 0.000 0.220 43 S C 0.567 175.135 174.600 -0.054 0.000 0.951 43 S CA -0.395 57.761 58.200 -0.073 0.000 0.932 43 S CB -0.944 62.226 63.200 -0.051 0.000 0.777 43 S HN -0.105 nan 8.310 nan 0.000 0.508 44 L N 2.816 123.987 121.223 -0.086 0.000 2.319 44 L HA 0.450 4.780 4.340 -0.018 0.000 0.280 44 L C 0.084 176.971 176.870 0.028 0.000 1.099 44 L CA 0.215 55.047 54.840 -0.014 0.000 0.828 44 L CB 0.946 42.967 42.059 -0.062 0.000 1.150 44 L HN 0.166 nan 8.230 nan 0.000 0.442 45 K N 5.073 125.512 120.400 0.066 0.000 2.098 45 K HA 0.447 4.756 4.320 -0.018 0.000 0.257 45 K C -2.255 174.415 176.600 0.116 0.000 0.999 45 K CA -1.498 54.824 56.287 0.058 0.000 0.924 45 K CB 0.100 32.615 32.500 0.026 0.000 1.028 45 K HN 0.345 nan 8.250 nan 0.000 0.466 46 P HA 0.035 nan 4.420 nan 0.000 0.272 46 P C -0.587 176.736 177.300 0.038 0.000 1.230 46 P CA -0.204 62.953 63.100 0.095 0.000 0.788 46 P CB 0.448 32.171 31.700 0.040 0.000 0.949 47 L N 0.820 122.050 121.223 0.011 0.000 2.436 47 L HA 0.283 4.613 4.340 -0.018 0.000 0.265 47 L C 0.870 177.659 176.870 -0.135 0.000 1.168 47 L CA 0.319 55.077 54.840 -0.136 0.000 0.815 47 L CB 0.522 42.449 42.059 -0.220 0.000 1.109 47 L HN 0.351 nan 8.230 nan 0.000 0.462 48 S N 1.579 117.172 115.700 -0.178 0.000 2.745 48 S HA 0.466 4.926 4.470 -0.018 0.000 0.283 48 S C -0.820 173.638 174.600 -0.238 0.000 1.170 48 S CA -0.584 57.516 58.200 -0.166 0.000 1.119 48 S CB 0.836 63.963 63.200 -0.122 0.000 1.035 48 S HN 0.253 nan 8.310 nan 0.000 0.483 49 V N 4.900 124.638 119.914 -0.293 0.000 2.311 49 V HA 0.432 4.542 4.120 -0.018 0.000 0.275 49 V C -0.119 175.720 176.094 -0.424 0.000 1.022 49 V CA -0.586 61.419 62.300 -0.491 0.000 0.830 49 V CB 1.175 32.616 31.823 -0.636 0.000 1.012 49 V HN 0.837 nan 8.190 nan 0.000 0.452 50 S N 5.320 120.822 115.700 -0.330 0.000 2.512 50 S HA 0.489 4.949 4.470 -0.018 0.000 0.291 50 S C -0.294 174.322 174.600 0.027 0.000 1.151 50 S CA -0.420 57.702 58.200 -0.131 0.000 1.120 50 S CB 0.194 63.357 63.200 -0.063 0.000 1.029 50 S HN 0.657 nan 8.310 nan 0.000 0.485 51 Y N 1.422 121.698 120.300 -0.040 0.000 2.588 51 Y HA 0.124 4.665 4.550 -0.015 0.000 0.247 51 Y C 1.760 177.646 175.900 -0.022 0.000 1.157 51 Y CA -1.483 56.593 58.100 -0.041 0.000 1.215 51 Y CB -0.200 38.229 38.460 -0.051 0.000 1.245 51 Y HN 0.585 nan 8.280 nan 0.000 0.534 52 D N -0.117 120.352 120.400 0.115 0.000 2.265 52 D HA -0.233 4.397 4.640 -0.018 0.000 0.208 52 D C 1.141 177.478 176.300 0.061 0.000 0.977 52 D CA 1.082 55.120 54.000 0.064 0.000 0.871 52 D CB 0.138 40.954 40.800 0.028 0.000 0.925 52 D HN 0.280 nan 8.370 nan 0.000 0.485 53 Q N 0.275 120.117 119.800 0.070 0.000 2.204 53 Q HA 0.387 4.717 4.340 -0.018 0.000 0.209 53 Q C -0.294 175.756 176.000 0.083 0.000 0.861 53 Q CA -0.278 55.562 55.803 0.062 0.000 0.971 53 Q CB 0.637 29.404 28.738 0.048 0.000 1.095 53 Q HN 0.347 nan 8.270 nan 0.000 0.486 54 A N -0.077 122.804 122.820 0.102 0.000 2.445 54 A HA 0.433 4.742 4.320 -0.018 0.000 0.242 54 A C -0.226 177.486 177.584 0.213 0.000 1.075 54 A CA 0.147 52.272 52.037 0.148 0.000 0.777 54 A CB 0.401 19.448 19.000 0.079 0.000 1.013 54 A HN 0.268 nan 8.150 nan 0.000 0.493 55 T N 2.179 116.916 114.554 0.304 0.000 2.934 55 T HA 0.456 4.796 4.350 -0.018 0.000 0.328 55 T C 0.035 174.816 174.700 0.135 0.000 1.068 55 T CA -0.270 61.944 62.100 0.191 0.000 1.018 55 T CB 0.560 69.497 68.868 0.115 0.000 1.009 55 T HN 0.862 nan 8.240 nan 0.000 0.471 56 S N 2.920 118.566 115.700 -0.091 0.000 2.601 56 S HA 0.589 5.048 4.470 -0.018 0.000 0.271 56 S C 0.836 175.307 174.600 -0.216 0.000 1.305 56 S CA -0.896 57.014 58.200 -0.484 0.000 1.022 56 S CB 1.089 63.963 63.200 -0.544 0.000 0.940 56 S HN 0.569 nan 8.310 nan 0.000 0.525 57 L N 0.246 121.350 121.223 -0.198 0.000 2.588 57 L HA 0.418 4.748 4.340 -0.018 0.000 0.194 57 L C 0.717 177.570 176.870 -0.028 0.000 1.070 57 L CA -0.214 54.577 54.840 -0.083 0.000 0.852 57 L CB -0.108 41.914 42.059 -0.062 0.000 1.199 57 L HN 0.829 nan 8.230 nan 0.000 0.486 58 R N -0.594 119.880 120.500 -0.043 0.000 2.741 58 R HA 0.631 4.961 4.340 -0.018 0.000 0.274 58 R C -1.512 174.723 176.300 -0.108 0.000 1.029 58 R CA -0.652 55.446 56.100 -0.005 0.000 0.880 58 R CB 1.559 31.838 30.300 -0.034 0.000 1.264 58 R HN -0.033 nan 8.270 nan 0.000 0.465 59 I N 1.667 122.130 120.570 -0.178 0.000 2.608 59 I HA 0.683 4.843 4.170 -0.018 0.000 0.295 59 I C -1.447 174.558 176.117 -0.185 0.000 1.049 59 I CA -1.368 59.747 61.300 -0.309 0.000 1.063 59 I CB 1.847 39.430 38.000 -0.695 0.000 1.248 59 I HN 0.758 nan 8.210 nan 0.000 0.424 60 L N 4.659 125.808 121.223 -0.122 0.000 2.518 60 L HA 0.628 4.957 4.340 -0.018 0.000 0.257 60 L C -1.821 175.032 176.870 -0.030 0.000 0.980 60 L CA -0.851 53.940 54.840 -0.082 0.000 0.837 60 L CB 1.995 44.009 42.059 -0.075 0.000 1.410 60 L HN 0.497 nan 8.230 nan 0.000 0.410 61 N N 1.989 120.666 118.700 -0.037 0.000 2.527 61 N HA 0.200 4.930 4.740 -0.018 0.000 0.236 61 N C -0.261 175.207 175.510 -0.069 0.000 0.999 61 N CA -0.357 52.681 53.050 -0.021 0.000 0.935 61 N CB 0.824 39.297 38.487 -0.024 0.000 1.132 61 N HN 0.872 nan 8.380 nan 0.000 0.511 62 N N 2.831 121.444 118.700 -0.145 0.000 2.270 62 N HA 0.158 4.887 4.740 -0.018 0.000 0.198 62 N C 1.040 176.404 175.510 -0.243 0.000 1.117 62 N CA 0.374 53.294 53.050 -0.217 0.000 0.845 62 N CB 0.161 38.459 38.487 -0.315 0.000 0.980 62 N HN 0.588 nan 8.380 nan 0.000 0.486 63 G N 0.372 109.092 108.800 -0.134 0.000 2.195 63 G HA2 -0.309 3.640 3.960 -0.018 0.000 0.246 63 G HA3 -0.309 3.640 3.960 -0.018 0.000 0.246 63 G C 0.609 175.625 174.900 0.194 0.000 0.984 63 G CA 0.518 45.634 45.100 0.027 0.000 0.633 63 G HN 0.725 nan 8.290 nan 0.000 0.525 64 H N -1.276 117.899 119.070 0.176 0.000 3.622 64 H HA 0.711 5.271 4.556 0.008 0.000 0.259 64 H C 0.718 176.164 175.328 0.196 0.000 1.145 64 H CA 0.868 57.102 56.048 0.310 0.000 1.178 64 H CB 0.260 30.173 29.762 0.252 0.000 1.542 64 H HN 1.546 nan 8.280 nan 0.000 0.586 65 A N 1.042 123.822 122.820 -0.066 0.000 2.361 65 A HA 0.449 4.759 4.320 -0.018 0.000 0.297 65 A C -2.033 175.579 177.584 0.047 0.000 1.036 65 A CA -0.614 51.417 52.037 -0.009 0.000 0.589 65 A CB 0.182 19.120 19.000 -0.104 0.000 1.418 65 A HN 0.231 nan 8.150 nan 0.000 0.539 66 F N 0.178 120.172 119.950 0.074 0.000 2.532 66 F HA 0.802 5.305 4.527 -0.039 0.000 0.321 66 F C -0.463 175.336 175.800 -0.003 0.000 1.089 66 F CA -0.883 57.095 58.000 -0.037 0.000 0.926 66 F CB 1.448 40.378 39.000 -0.118 0.000 1.168 66 F HN 0.525 nan 8.300 nan 0.000 0.459 67 N N 1.704 120.399 118.700 -0.008 0.000 2.269 67 N HA 0.581 5.310 4.740 -0.018 0.000 0.304 67 N C -1.766 173.623 175.510 -0.202 0.000 1.072 67 N CA -1.010 51.980 53.050 -0.100 0.000 0.802 67 N CB 2.861 41.307 38.487 -0.070 0.000 1.348 67 N HN 0.436 nan 8.380 nan 0.000 0.484 68 V N 2.264 121.927 119.914 -0.419 0.000 2.311 68 V HA 0.192 4.301 4.120 -0.018 0.000 0.275 68 V C -0.146 175.686 176.094 -0.437 0.000 1.022 68 V CA -0.499 61.440 62.300 -0.601 0.000 0.830 68 V CB 0.697 31.837 31.823 -1.137 0.000 1.012 68 V HN 0.644 nan 8.190 nan 0.000 0.452 69 E N 3.995 124.013 120.200 -0.303 0.000 2.301 69 E HA 0.591 4.930 4.350 -0.018 0.000 0.275 69 E C -1.215 175.219 176.600 -0.277 0.000 1.030 69 E CA -0.232 56.073 56.400 -0.159 0.000 0.852 69 E CB 1.402 31.043 29.700 -0.099 0.000 1.060 69 E HN 0.502 nan 8.360 nan 0.000 0.401 70 F N 0.652 120.579 119.950 -0.038 0.000 2.561 70 F HA 0.170 4.687 4.527 -0.016 0.000 0.321 70 F C 0.203 176.017 175.800 0.022 0.000 1.065 70 F CA -1.130 56.868 58.000 -0.003 0.000 0.934 70 F CB 1.332 40.321 39.000 -0.020 0.000 1.215 70 F HN 0.297 nan 8.300 nan 0.000 0.471 71 D N 1.791 122.328 120.400 0.227 0.000 2.338 71 D HA 0.078 4.708 4.640 -0.018 0.000 0.255 71 D C -0.302 176.109 176.300 0.185 0.000 1.237 71 D CA -0.149 53.947 54.000 0.160 0.000 0.883 71 D CB 0.424 41.293 40.800 0.115 0.000 1.087 71 D HN 0.526 nan 8.370 nan 0.000 0.485 72 D N 1.197 121.723 120.400 0.210 0.000 2.892 72 D HA -0.007 4.623 4.640 -0.018 0.000 0.291 72 D C 0.667 177.134 176.300 0.278 0.000 1.341 72 D CA -0.373 53.776 54.000 0.248 0.000 0.844 72 D CB -0.232 40.818 40.800 0.415 0.000 1.093 72 D HN 0.169 nan 8.370 nan 0.000 0.480 73 S N -1.192 114.618 115.700 0.184 0.000 2.524 73 S HA 0.106 4.566 4.470 -0.018 0.000 0.216 73 S C 0.674 175.346 174.600 0.119 0.000 0.987 73 S CA -0.051 58.246 58.200 0.161 0.000 0.909 73 S CB 0.141 63.409 63.200 0.114 0.000 0.781 73 S HN 0.277 nan 8.310 nan 0.000 0.521 74 Q N 0.075 119.929 119.800 0.090 0.000 2.511 74 Q HA 0.343 4.672 4.340 -0.018 0.000 0.289 74 Q C -1.917 174.090 176.000 0.013 0.000 1.021 74 Q CA -0.885 54.946 55.803 0.047 0.000 0.785 74 Q CB 1.308 30.071 28.738 0.042 0.000 1.472 74 Q HN 0.032 nan 8.270 nan 0.000 0.411 75 D N 1.706 122.099 120.400 -0.012 0.000 2.662 75 D HA 0.043 4.672 4.640 -0.018 0.000 0.228 75 D C 0.236 176.534 176.300 -0.003 0.000 1.093 75 D CA 0.533 54.513 54.000 -0.034 0.000 1.075 75 D CB 0.299 41.073 40.800 -0.043 0.000 1.122 75 D HN 0.282 nan 8.370 nan 0.000 0.475 76 K N 0.251 120.660 120.400 0.014 0.000 2.141 76 K HA 0.209 4.519 4.320 -0.018 0.000 0.202 76 K C 0.693 177.325 176.600 0.054 0.000 1.045 76 K CA 0.381 56.691 56.287 0.038 0.000 0.971 76 K CB 0.577 33.112 32.500 0.058 0.000 0.795 76 K HN 0.131 nan 8.250 nan 0.000 0.459 77 A N 2.029 124.873 122.820 0.041 0.000 2.323 77 A HA 0.490 4.799 4.320 -0.018 0.000 0.305 77 A C -0.536 177.138 177.584 0.149 0.000 1.275 77 A CA -0.666 51.434 52.037 0.105 0.000 0.804 77 A CB 0.710 19.608 19.000 -0.170 0.000 1.152 77 A HN 0.048 nan 8.150 nan 0.000 0.487 78 V N 0.895 120.931 119.914 0.203 0.000 3.040 78 V HA 0.818 4.927 4.120 -0.018 0.000 0.312 78 V C -0.913 175.206 176.094 0.041 0.000 1.115 78 V CA -1.000 61.373 62.300 0.122 0.000 0.998 78 V CB 1.985 33.813 31.823 0.009 0.000 1.042 78 V HN 0.810 nan 8.190 nan 0.000 0.433 79 L N 3.212 124.411 121.223 -0.039 0.000 2.362 79 L HA 0.788 5.118 4.340 -0.018 0.000 0.275 79 L C -0.599 176.180 176.870 -0.152 0.000 0.998 79 L CA -0.404 54.292 54.840 -0.239 0.000 0.820 79 L CB 1.788 43.485 42.059 -0.604 0.000 1.270 79 L HN 1.178 nan 8.230 nan 0.000 0.415 80 K N 2.812 123.109 120.400 -0.171 0.000 2.556 80 K HA 0.817 5.127 4.320 -0.018 0.000 0.289 80 K C -0.201 176.315 176.600 -0.141 0.000 1.040 80 K CA -0.243 55.983 56.287 -0.103 0.000 0.894 80 K CB 1.500 33.971 32.500 -0.048 0.000 1.547 80 K HN 0.724 nan 8.250 nan 0.000 0.417 81 G N -0.556 108.187 108.800 -0.096 0.000 2.693 81 G HA2 0.191 4.141 3.960 -0.018 0.000 0.226 81 G HA3 0.191 4.141 3.960 -0.018 0.000 0.226 81 G C 0.567 175.393 174.900 -0.123 0.000 1.354 81 G CA 0.402 45.450 45.100 -0.086 0.000 0.873 81 G HN 1.904 nan 8.290 nan 0.000 0.562 82 G N -1.035 107.720 108.800 -0.074 0.000 2.550 82 G HA2 -0.003 3.946 3.960 -0.018 0.000 0.277 82 G HA3 -0.003 3.946 3.960 -0.018 0.000 0.277 82 G C -0.407 174.485 174.900 -0.014 0.000 1.190 82 G CA 1.477 46.543 45.100 -0.057 0.000 0.971 82 G HN 1.615 nan 8.290 nan 0.000 0.559 83 P HA 0.244 nan 4.420 nan 0.000 0.255 83 P C 0.818 178.089 177.300 -0.048 0.000 1.248 83 P CA 0.221 63.316 63.100 -0.009 0.000 0.807 83 P CB 0.090 31.807 31.700 0.029 0.000 1.150 84 L N 0.642 121.800 121.223 -0.109 0.000 2.395 84 L HA 0.298 4.627 4.340 -0.018 0.000 0.269 84 L C 0.368 177.256 176.870 0.030 0.000 1.133 84 L CA -0.025 54.766 54.840 -0.081 0.000 0.812 84 L CB 0.273 42.186 42.059 -0.242 0.000 1.125 84 L HN -0.224 nan 8.230 nan 0.000 0.452 85 D N 2.297 122.771 120.400 0.124 0.000 2.440 85 D HA 0.531 5.161 4.640 -0.018 0.000 0.239 85 D C 0.323 176.690 176.300 0.111 0.000 1.084 85 D CA 0.402 54.459 54.000 0.095 0.000 0.843 85 D CB 1.762 42.601 40.800 0.065 0.000 1.097 85 D HN 0.759 nan 8.370 nan 0.000 0.531 86 G N 1.949 110.777 108.800 0.047 0.000 2.685 86 G HA2 -0.159 3.791 3.960 -0.018 0.000 0.387 86 G HA3 -0.159 3.791 3.960 -0.018 0.000 0.387 86 G C -0.431 174.478 174.900 0.015 0.000 1.324 86 G CA -0.905 44.177 45.100 -0.030 0.000 0.878 86 G HN 0.385 nan 8.290 nan 0.000 0.527 87 T N 0.807 115.300 114.554 -0.101 0.000 2.829 87 T HA 0.607 4.947 4.350 -0.018 0.000 0.282 87 T C -0.964 173.610 174.700 -0.210 0.000 0.990 87 T CA 0.122 62.178 62.100 -0.073 0.000 1.028 87 T CB 1.036 69.838 68.868 -0.112 0.000 0.951 87 T HN 0.480 nan 8.240 nan 0.000 0.460 88 Y N 2.063 122.260 120.300 -0.171 0.000 2.328 88 Y HA 0.447 4.986 4.550 -0.019 0.000 0.336 88 Y C 0.817 176.612 175.900 -0.175 0.000 0.960 88 Y CA -1.038 56.959 58.100 -0.173 0.000 1.134 88 Y CB 1.044 39.433 38.460 -0.118 0.000 1.166 88 Y HN 0.350 nan 8.280 nan 0.000 0.464 89 R N 2.672 122.985 120.500 -0.312 0.000 2.349 89 R HA 0.384 4.713 4.340 -0.018 0.000 0.299 89 R C -0.877 175.302 176.300 -0.202 0.000 1.027 89 R CA -1.139 54.756 56.100 -0.342 0.000 0.958 89 R CB 1.245 31.124 30.300 -0.702 0.000 1.047 89 R HN 0.567 nan 8.270 nan 0.000 0.468 90 L N 4.181 125.324 121.223 -0.133 0.000 2.477 90 L HA 0.078 4.407 4.340 -0.018 0.000 0.272 90 L C 0.565 177.334 176.870 -0.168 0.000 1.157 90 L CA 0.799 55.393 54.840 -0.409 0.000 0.889 90 L CB 0.408 42.076 42.059 -0.653 0.000 1.158 90 L HN 0.787 nan 8.230 nan 0.000 0.473 91 I N 2.692 123.227 120.570 -0.058 0.000 3.194 91 I HA 0.167 4.326 4.170 -0.018 0.000 0.271 91 I C -0.107 176.087 176.117 0.128 0.000 1.150 91 I CA 0.091 61.471 61.300 0.133 0.000 1.440 91 I CB 0.310 38.435 38.000 0.209 0.000 1.276 91 I HN 0.899 nan 8.210 nan 0.000 0.457 92 Q N 0.212 120.046 119.800 0.056 0.000 2.687 92 Q HA 0.392 4.721 4.340 -0.018 0.000 0.295 92 Q C -1.287 174.781 176.000 0.113 0.000 0.920 92 Q CA -0.808 55.070 55.803 0.124 0.000 0.766 92 Q CB 1.479 30.234 28.738 0.029 0.000 1.467 92 Q HN 0.155 nan 8.270 nan 0.000 0.415 93 F N -1.092 118.913 119.950 0.093 0.000 2.588 93 F HA 0.910 5.430 4.527 -0.012 0.000 0.310 93 F C -0.976 174.743 175.800 -0.136 0.000 1.082 93 F CA -0.572 57.370 58.000 -0.098 0.000 0.929 93 F CB 1.943 40.869 39.000 -0.125 0.000 1.254 93 F HN 0.869 nan 8.300 nan 0.000 0.455 94 H N -0.139 118.969 119.070 0.063 0.000 2.981 94 H HA 0.656 5.205 4.556 -0.012 0.000 0.327 94 H C -2.289 172.844 175.328 -0.325 0.000 1.342 94 H CA -1.051 54.891 56.048 -0.177 0.000 1.123 94 H CB 1.831 31.524 29.762 -0.117 0.000 1.851 94 H HN 0.636 nan 8.280 nan 0.000 0.531 95 F N -0.294 119.633 119.950 -0.038 0.000 2.631 95 F HA 0.501 5.013 4.527 -0.025 0.000 0.328 95 F C 0.022 175.845 175.800 0.037 0.000 1.067 95 F CA -0.743 57.329 58.000 0.120 0.000 0.969 95 F CB 1.710 40.904 39.000 0.322 0.000 1.332 95 F HN 0.442 nan 8.300 nan 0.000 0.490 96 H N 0.142 119.596 119.070 0.641 0.000 2.689 96 H HA 0.318 4.867 4.556 -0.013 0.000 0.346 96 H C -1.552 174.130 175.328 0.589 0.000 1.037 96 H CA -0.895 55.399 56.048 0.410 0.000 1.234 96 H CB 1.908 31.886 29.762 0.361 0.000 1.572 96 H HN 0.828 nan 8.280 nan 0.000 0.524 97 W N 2.184 123.762 121.300 0.465 0.000 3.032 97 W HA 0.731 5.370 4.660 -0.036 0.000 0.341 97 W C -0.703 176.067 176.519 0.417 0.000 1.202 97 W CA -1.306 56.267 57.345 0.380 0.000 1.132 97 W CB 0.609 30.299 29.460 0.382 0.000 1.465 97 W HN 0.654 nan 8.180 nan 0.000 0.576 98 G N -0.254 108.853 108.800 0.510 0.000 2.820 98 G HA2 0.425 4.375 3.960 -0.018 0.000 0.291 98 G HA3 0.425 4.375 3.960 -0.018 0.000 0.291 98 G C 0.210 175.349 174.900 0.399 0.000 1.323 98 G CA -0.432 44.935 45.100 0.445 0.000 1.055 98 G HN 0.888 nan 8.290 nan 0.000 0.520 99 S N -1.472 114.417 115.700 0.315 0.000 2.470 99 S HA 0.231 4.691 4.470 -0.018 0.000 0.225 99 S C 0.632 175.339 174.600 0.178 0.000 1.006 99 S CA 0.369 58.712 58.200 0.239 0.000 0.934 99 S CB -0.106 63.214 63.200 0.200 0.000 0.778 99 S HN 0.191 nan 8.310 nan 0.000 0.517 100 L N 1.267 122.587 121.223 0.162 0.000 2.303 100 L HA 0.522 4.852 4.340 -0.018 0.000 0.256 100 L C 0.213 177.135 176.870 0.086 0.000 1.034 100 L CA -0.492 54.410 54.840 0.104 0.000 0.832 100 L CB 1.146 43.254 42.059 0.082 0.000 1.403 100 L HN -0.074 nan 8.230 nan 0.000 0.419 101 D N 0.596 121.025 120.400 0.049 0.000 2.310 101 D HA -0.053 4.577 4.640 -0.018 0.000 0.212 101 D C 1.711 178.014 176.300 0.005 0.000 0.965 101 D CA 1.172 55.190 54.000 0.030 0.000 0.879 101 D CB 0.233 41.041 40.800 0.014 0.000 0.921 101 D HN 0.826 nan 8.370 nan 0.000 0.510 102 G N 0.084 108.883 108.800 -0.002 0.000 2.509 102 G HA2 -0.129 3.820 3.960 -0.018 0.000 0.218 102 G HA3 -0.129 3.820 3.960 -0.018 0.000 0.218 102 G C 0.634 175.485 174.900 -0.082 0.000 1.124 102 G CA 0.391 45.468 45.100 -0.039 0.000 0.776 102 G HN 0.411 nan 8.290 nan 0.000 0.547 103 Q N -3.624 116.131 119.800 -0.075 0.000 2.511 103 Q HA 0.601 4.931 4.340 -0.018 0.000 0.289 103 Q C 0.057 175.925 176.000 -0.221 0.000 1.021 103 Q CA -0.527 55.140 55.803 -0.226 0.000 0.785 103 Q CB 1.649 30.274 28.738 -0.188 0.000 1.472 103 Q HN 0.346 nan 8.270 nan 0.000 0.411 104 G N 0.496 108.949 108.800 -0.578 0.000 3.382 104 G HA2 -0.160 3.789 3.960 -0.018 0.000 0.214 104 G HA3 -0.160 3.789 3.960 -0.018 0.000 0.214 104 G C 0.124 174.938 174.900 -0.143 0.000 1.025 104 G CA 0.085 44.999 45.100 -0.311 0.000 0.869 104 G HN 1.103 nan 8.290 nan 0.000 0.458 105 S N 0.360 116.021 115.700 -0.065 0.000 2.600 105 S HA 0.566 5.025 4.470 -0.018 0.000 0.265 105 S C 0.843 175.488 174.600 0.074 0.000 1.325 105 S CA 0.744 59.063 58.200 0.199 0.000 1.002 105 S CB 1.946 65.393 63.200 0.412 0.000 0.921 105 S HN 0.354 nan 8.310 nan 0.000 0.554 106 E N 0.373 120.716 120.200 0.238 0.000 2.132 106 E HA 0.061 4.400 4.350 -0.018 0.000 0.193 106 E C -0.115 176.493 176.600 0.013 0.000 0.951 106 E CA 0.355 56.827 56.400 0.120 0.000 0.843 106 E CB -0.107 29.637 29.700 0.072 0.000 0.807 106 E HN 0.769 nan 8.360 nan 0.000 0.467 107 H N 0.684 119.897 119.070 0.239 0.000 2.551 107 H HA 0.171 4.716 4.556 -0.018 0.000 0.358 107 H C 0.044 175.531 175.328 0.266 0.000 1.151 107 H CA 0.405 56.592 56.048 0.232 0.000 1.374 107 H CB 1.050 30.989 29.762 0.296 0.000 1.473 107 H HN -0.008 nan 8.280 nan 0.000 0.574 108 T N -1.055 113.619 114.554 0.200 0.000 2.906 108 T HA 0.598 4.937 4.350 -0.018 0.000 0.295 108 T C -0.932 173.743 174.700 -0.042 0.000 1.061 108 T CA -1.017 61.089 62.100 0.011 0.000 1.000 108 T CB 1.206 70.032 68.868 -0.069 0.000 1.103 108 T HN 0.271 nan 8.240 nan 0.000 0.486 109 V N 2.486 122.322 119.914 -0.130 0.000 2.326 109 V HA 0.361 4.470 4.120 -0.018 0.000 0.281 109 V C -0.362 175.656 176.094 -0.127 0.000 1.015 109 V CA -0.615 61.593 62.300 -0.153 0.000 0.823 109 V CB 0.620 32.404 31.823 -0.065 0.000 1.009 109 V HN 1.115 nan 8.190 nan 0.000 0.436 110 D N 4.492 124.816 120.400 -0.126 0.000 2.837 110 D HA -0.180 4.449 4.640 -0.018 0.000 0.230 110 D C 1.026 177.278 176.300 -0.079 0.000 1.152 110 D CA 1.048 55.004 54.000 -0.075 0.000 0.736 110 D CB -0.439 40.344 40.800 -0.028 0.000 1.084 110 D HN 0.841 nan 8.370 nan 0.000 0.429 111 K N -2.781 117.560 120.400 -0.098 0.000 3.553 111 K HA -0.247 4.062 4.320 -0.018 0.000 0.303 111 K C 0.521 177.041 176.600 -0.132 0.000 1.327 111 K CA 1.257 57.485 56.287 -0.098 0.000 0.983 111 K CB -1.573 30.884 32.500 -0.073 0.000 1.275 111 K HN 0.584 nan 8.250 nan 0.000 0.453 112 K N 2.487 122.784 120.400 -0.172 0.000 2.297 112 K HA 0.172 4.482 4.320 -0.018 0.000 0.286 112 K C -0.485 175.909 176.600 -0.343 0.000 1.053 112 K CA -0.057 56.069 56.287 -0.268 0.000 0.940 112 K CB 0.573 32.879 32.500 -0.324 0.000 1.019 112 K HN -0.014 nan 8.250 nan 0.000 0.475 113 K N 3.484 123.676 120.400 -0.347 0.000 2.159 113 K HA 0.218 4.527 4.320 -0.018 0.000 0.266 113 K C -0.981 175.381 176.600 -0.397 0.000 0.975 113 K CA -0.647 55.454 56.287 -0.311 0.000 0.865 113 K CB 0.971 33.303 32.500 -0.280 0.000 1.087 113 K HN 0.391 nan 8.250 nan 0.000 0.446 114 Y N -0.161 120.030 120.300 -0.181 0.000 2.519 114 Y HA 0.239 4.778 4.550 -0.018 0.000 0.324 114 Y C 1.369 177.253 175.900 -0.027 0.000 1.214 114 Y CA -0.415 57.633 58.100 -0.088 0.000 1.260 114 Y CB 1.242 39.682 38.460 -0.034 0.000 1.311 114 Y HN 0.736 nan 8.280 nan 0.000 0.505 115 A N 0.978 123.923 122.820 0.208 0.000 1.972 115 A HA 0.298 4.607 4.320 -0.018 0.000 0.219 115 A C 0.828 178.538 177.584 0.209 0.000 1.169 115 A CA 1.825 53.947 52.037 0.143 0.000 0.635 115 A CB -0.566 18.493 19.000 0.098 0.000 0.810 115 A HN 0.789 nan 8.150 nan 0.000 0.446 116 A N -1.979 121.015 122.820 0.291 0.000 2.564 116 A HA 0.675 4.985 4.320 -0.018 0.000 0.291 116 A C -1.043 176.801 177.584 0.433 0.000 1.102 116 A CA -0.281 51.994 52.037 0.397 0.000 0.660 116 A CB 0.744 19.995 19.000 0.419 0.000 1.283 116 A HN 0.200 nan 8.150 nan 0.000 0.430 117 E N -0.191 120.289 120.200 0.467 0.000 2.278 117 E HA 0.507 4.846 4.350 -0.018 0.000 0.272 117 E C -2.065 174.632 176.600 0.161 0.000 0.890 117 E CA -0.609 55.977 56.400 0.309 0.000 0.770 117 E CB 1.865 31.724 29.700 0.265 0.000 1.212 117 E HN 0.690 nan 8.360 nan 0.000 0.415 118 L N 4.666 125.899 121.223 0.017 0.000 2.282 118 L HA 0.440 4.769 4.340 -0.018 0.000 0.288 118 L C -1.512 175.247 176.870 -0.186 0.000 1.033 118 L CA -0.100 54.586 54.840 -0.257 0.000 0.807 118 L CB 0.884 42.791 42.059 -0.254 0.000 1.209 118 L HN 0.622 nan 8.230 nan 0.000 0.423 119 H N 5.353 124.297 119.070 -0.210 0.000 2.589 119 H HA 0.504 5.049 4.556 -0.019 0.000 0.335 119 H C -1.092 174.089 175.328 -0.244 0.000 1.019 119 H CA -0.878 55.081 56.048 -0.149 0.000 1.213 119 H CB 1.467 31.187 29.762 -0.069 0.000 1.472 119 H HN 0.468 nan 8.280 nan 0.000 0.508 120 L N 4.429 125.672 121.223 0.034 0.000 2.262 120 L HA 0.277 4.607 4.340 -0.018 0.000 0.288 120 L C -0.443 176.405 176.870 -0.036 0.000 1.035 120 L CA -0.574 54.265 54.840 -0.001 0.000 0.820 120 L CB 1.142 43.239 42.059 0.064 0.000 1.204 120 L HN 0.372 nan 8.230 nan 0.000 0.424 121 V N 2.758 122.613 119.914 -0.098 0.000 2.439 121 V HA 0.439 4.549 4.120 -0.018 0.000 0.282 121 V C -0.502 175.513 176.094 -0.133 0.000 1.039 121 V CA -0.654 61.649 62.300 0.004 0.000 0.913 121 V CB 1.105 33.005 31.823 0.130 0.000 0.983 121 V HN 0.661 nan 8.190 nan 0.000 0.460 122 H N 2.974 122.138 119.070 0.157 0.000 2.768 122 H HA 0.651 5.198 4.556 -0.015 0.000 0.371 122 H C -0.837 174.738 175.328 0.411 0.000 1.151 122 H CA -0.752 55.409 56.048 0.189 0.000 1.165 122 H CB 1.546 31.373 29.762 0.108 0.000 1.722 122 H HN 0.787 nan 8.280 nan 0.000 0.543 123 W N 0.972 122.521 121.300 0.415 0.000 2.761 123 W HA 0.458 5.107 4.660 -0.018 0.000 0.340 123 W C -0.770 175.768 176.519 0.032 0.000 1.072 123 W CA -0.877 56.650 57.345 0.304 0.000 1.215 123 W CB 1.062 30.740 29.460 0.364 0.000 1.420 123 W HN 0.443 nan 8.180 nan 0.000 0.519 124 N N 2.781 121.488 118.700 0.013 0.000 2.431 124 N HA 0.036 4.766 4.740 -0.018 0.000 0.265 124 N C 0.567 176.029 175.510 -0.080 0.000 1.184 124 N CA 0.438 53.164 53.050 -0.538 0.000 0.943 124 N CB 0.992 39.141 38.487 -0.564 0.000 1.080 124 N HN 0.532 nan 8.380 nan 0.000 0.477 128 Y N 1.474 121.818 120.300 0.073 0.000 2.471 128 Y HA 0.310 4.849 4.550 -0.018 0.000 0.286 128 Y C 1.685 177.630 175.900 0.075 0.000 1.188 128 Y CA 0.823 58.960 58.100 0.061 0.000 1.286 128 Y CB 0.611 39.091 38.460 0.034 0.000 1.072 128 Y HN 0.506 nan 8.280 nan 0.000 0.517 129 G N 0.713 109.673 108.800 0.267 0.000 3.639 129 G HA2 -0.412 3.538 3.960 -0.018 0.000 0.224 129 G HA3 -0.412 3.538 3.960 -0.018 0.000 0.224 129 G C 0.148 175.104 174.900 0.093 0.000 1.339 129 G CA 1.010 46.239 45.100 0.215 0.000 0.933 129 G HN 0.529 nan 8.290 nan 0.000 0.568 130 D N -1.892 118.382 120.400 -0.211 0.000 2.614 130 D HA 0.635 5.265 4.640 -0.018 0.000 0.264 130 D C 0.766 176.516 176.300 -0.917 0.000 1.092 130 D CA -0.418 53.150 54.000 -0.721 0.000 1.071 130 D CB 0.095 40.699 40.800 -0.326 0.000 1.443 130 D HN 0.188 nan 8.370 nan 0.000 0.528 131 F N 0.306 119.559 119.950 -1.162 0.000 2.206 131 F HA 0.171 4.689 4.527 -0.015 0.000 0.298 131 F C 2.203 177.796 175.800 -0.345 0.000 1.090 131 F CA 1.984 59.504 58.000 -0.800 0.000 1.323 131 F CB -0.378 38.231 39.000 -0.650 0.000 1.028 131 F HN 0.493 nan 8.300 nan 0.000 0.492 132 G N 0.293 108.967 108.800 -0.211 0.000 2.432 132 G HA2 -0.218 3.732 3.960 -0.018 0.000 0.219 132 G HA3 -0.218 3.732 3.960 -0.018 0.000 0.219 132 G C 1.747 176.511 174.900 -0.227 0.000 1.135 132 G CA 0.644 45.635 45.100 -0.182 0.000 0.767 132 G HN 0.167 nan 8.290 nan 0.000 0.550 133 K N 0.643 120.911 120.400 -0.220 0.000 2.137 133 K HA 0.260 4.569 4.320 -0.018 0.000 0.202 133 K C 2.845 179.268 176.600 -0.294 0.000 1.052 133 K CA 0.872 57.048 56.287 -0.186 0.000 0.961 133 K CB -0.601 31.852 32.500 -0.078 0.000 0.741 133 K HN 0.222 nan 8.250 nan 0.000 0.452 134 A N 1.628 124.282 122.820 -0.278 0.000 1.908 134 A HA -0.139 4.170 4.320 -0.018 0.000 0.218 134 A C 2.094 179.445 177.584 -0.389 0.000 1.181 134 A CA 2.027 53.902 52.037 -0.270 0.000 0.627 134 A CB -0.884 18.107 19.000 -0.014 0.000 0.818 134 A HN 0.152 nan 8.150 nan 0.000 0.445 135 V N -2.661 116.961 119.914 -0.486 0.000 3.488 135 V HA -0.049 4.060 4.120 -0.018 0.000 0.273 135 V C 1.111 177.039 176.094 -0.276 0.000 1.209 135 V CA 1.721 63.773 62.300 -0.413 0.000 1.179 135 V CB -1.066 30.463 31.823 -0.491 0.000 0.842 135 V HN 0.628 nan 8.190 nan 0.000 0.515 136 Q N -0.252 119.371 119.800 -0.294 0.000 2.194 136 Q HA 0.311 4.641 4.340 -0.018 0.000 0.214 136 Q C -0.189 175.657 176.000 -0.256 0.000 0.838 136 Q CA -0.092 55.574 55.803 -0.229 0.000 0.972 136 Q CB 0.710 29.327 28.738 -0.202 0.000 1.131 136 Q HN 0.652 nan 8.270 nan 0.000 0.498 137 Q N 0.252 119.857 119.800 -0.326 0.000 2.377 137 Q HA 0.249 4.579 4.340 -0.018 0.000 0.271 137 Q C -2.073 173.847 176.000 -0.132 0.000 1.077 137 Q CA -2.138 53.486 55.803 -0.300 0.000 0.820 137 Q CB 1.531 29.861 28.738 -0.681 0.000 1.347 137 Q HN -0.113 nan 8.270 nan 0.000 0.444 138 P HA -0.130 nan 4.420 nan 0.000 0.222 138 P C 0.183 177.513 177.300 0.050 0.000 1.147 138 P CA 1.333 64.437 63.100 0.007 0.000 0.790 138 P CB 0.352 32.067 31.700 0.024 0.000 0.780 139 D N -1.847 118.613 120.400 0.100 0.000 2.538 139 D HA 0.132 4.761 4.640 -0.018 0.000 0.231 139 D C 1.677 178.163 176.300 0.311 0.000 1.229 139 D CA -0.334 53.787 54.000 0.202 0.000 0.828 139 D CB -0.997 39.938 40.800 0.225 0.000 1.035 139 D HN 0.016 nan 8.370 nan 0.000 0.495 140 G N 0.485 109.391 108.800 0.177 0.000 2.418 140 G HA2 0.042 3.991 3.960 -0.018 0.000 0.217 140 G HA3 0.042 3.991 3.960 -0.018 0.000 0.217 140 G C 0.673 175.741 174.900 0.281 0.000 1.158 140 G CA 0.483 45.672 45.100 0.148 0.000 0.771 140 G HN 0.297 nan 8.290 nan 0.000 0.545 141 L N -0.764 120.601 121.223 0.237 0.000 2.333 141 L HA 0.737 5.067 4.340 -0.018 0.000 0.263 141 L C -0.729 176.194 176.870 0.088 0.000 1.014 141 L CA -1.173 53.828 54.840 0.269 0.000 0.820 141 L CB 2.476 44.615 42.059 0.134 0.000 1.352 141 L HN 0.059 nan 8.230 nan 0.000 0.421 142 A N 1.625 124.451 122.820 0.011 0.000 2.357 142 A HA 0.748 5.058 4.320 -0.018 0.000 0.295 142 A C -1.103 176.344 177.584 -0.229 0.000 1.121 142 A CA -0.437 51.390 52.037 -0.350 0.000 0.742 142 A CB 1.473 19.972 19.000 -0.835 0.000 1.181 142 A HN 0.324 nan 8.150 nan 0.000 0.454 143 V N 3.306 122.933 119.914 -0.478 0.000 2.459 143 V HA 0.431 4.541 4.120 -0.018 0.000 0.295 143 V C -0.090 175.844 176.094 -0.267 0.000 1.029 143 V CA -0.561 61.465 62.300 -0.458 0.000 0.874 143 V CB 1.702 32.875 31.823 -1.082 0.000 0.985 143 V HN 0.815 nan 8.190 nan 0.000 0.438 144 L N 4.087 125.286 121.223 -0.040 0.000 2.255 144 L HA 0.702 5.032 4.340 -0.018 0.000 0.289 144 L C 0.591 177.535 176.870 0.124 0.000 1.046 144 L CA -0.068 54.782 54.840 0.018 0.000 0.816 144 L CB 0.991 43.087 42.059 0.061 0.000 1.197 144 L HN 0.853 nan 8.230 nan 0.000 0.427 145 G N 5.806 114.707 108.800 0.168 0.000 2.379 145 G HA2 0.678 4.627 3.960 -0.018 0.000 0.327 145 G HA3 0.678 4.627 3.960 -0.018 0.000 0.327 145 G C -0.881 173.990 174.900 -0.048 0.000 1.145 145 G CA -0.418 44.829 45.100 0.244 0.000 0.905 145 G HN 0.531 nan 8.290 nan 0.000 0.466 146 I N 1.297 121.809 120.570 -0.096 0.000 2.499 146 I HA 0.321 4.481 4.170 -0.018 0.000 0.288 146 I C -0.960 175.070 176.117 -0.145 0.000 1.048 146 I CA -0.678 60.533 61.300 -0.149 0.000 1.062 146 I CB 2.221 40.198 38.000 -0.039 0.000 1.238 146 I HN 0.224 nan 8.210 nan 0.000 0.426 147 F N 5.781 125.712 119.950 -0.031 0.000 2.384 147 F HA 0.445 4.961 4.527 -0.018 0.000 0.338 147 F C -0.068 175.652 175.800 -0.132 0.000 1.103 147 F CA -0.488 57.403 58.000 -0.182 0.000 1.157 147 F CB 0.818 39.398 39.000 -0.701 0.000 1.167 147 F HN 0.164 nan 8.300 nan 0.000 0.529 148 L N 3.852 125.192 121.223 0.194 0.000 2.333 148 L HA 0.457 4.787 4.340 -0.018 0.000 0.280 148 L C -0.313 176.677 176.870 0.199 0.000 1.004 148 L CA -0.580 54.361 54.840 0.168 0.000 0.820 148 L CB 1.620 43.795 42.059 0.193 0.000 1.247 148 L HN 0.614 nan 8.230 nan 0.000 0.416 149 K N 2.236 122.736 120.400 0.166 0.000 2.340 149 K HA 0.839 5.148 4.320 -0.018 0.000 0.244 149 K C -1.328 175.328 176.600 0.094 0.000 0.973 149 K CA -0.923 55.487 56.287 0.205 0.000 0.828 149 K CB 2.054 34.709 32.500 0.258 0.000 1.226 149 K HN 0.179 nan 8.250 nan 0.000 0.437 150 V N 1.261 121.213 119.914 0.064 0.000 2.407 150 V HA 0.594 4.703 4.120 -0.018 0.000 0.278 150 V C 0.494 176.602 176.094 0.022 0.000 1.037 150 V CA 0.350 62.661 62.300 0.019 0.000 0.900 150 V CB 0.371 32.194 31.823 -0.001 0.000 0.983 150 V HN 1.117 nan 8.190 nan 0.000 0.459 151 G N 3.208 112.015 108.800 0.011 0.000 2.947 151 G HA2 0.267 4.217 3.960 -0.018 0.000 0.115 151 G HA3 0.267 4.217 3.960 -0.018 0.000 0.115 151 G C -0.381 174.521 174.900 0.004 0.000 1.214 151 G CA -0.174 44.933 45.100 0.012 0.000 1.324 151 G HN 0.565 nan 8.290 nan 0.000 0.645 152 S N 0.814 116.520 115.700 0.009 0.000 2.585 152 S HA 0.595 5.055 4.470 -0.018 0.000 0.273 152 S C 0.786 175.389 174.600 0.005 0.000 1.339 152 S CA 0.186 58.390 58.200 0.007 0.000 1.028 152 S CB 1.254 64.461 63.200 0.012 0.000 0.906 152 S HN 1.232 nan 8.310 nan 0.000 0.528 153 A N 1.653 124.475 122.820 0.003 0.000 2.448 153 A HA 0.352 4.661 4.320 -0.018 0.000 0.239 153 A C 0.282 177.878 177.584 0.020 0.000 1.080 153 A CA 0.044 52.084 52.037 0.004 0.000 0.779 153 A CB -0.027 18.977 19.000 0.006 0.000 1.026 153 A HN 0.564 nan 8.150 nan 0.000 0.499 154 K N 2.252 122.670 120.400 0.031 0.000 2.414 154 K HA 0.372 4.682 4.320 -0.018 0.000 0.251 154 K C -1.957 174.688 176.600 0.075 0.000 1.037 154 K CA -2.421 53.900 56.287 0.057 0.000 0.980 154 K CB 1.087 33.633 32.500 0.078 0.000 1.280 154 K HN 0.322 nan 8.250 nan 0.000 0.451 155 P HA -0.215 nan 4.420 nan 0.000 0.217 155 P C 1.066 178.427 177.300 0.101 0.000 1.162 155 P CA 1.711 64.851 63.100 0.066 0.000 0.901 155 P CB 0.129 31.857 31.700 0.046 0.000 0.793 156 G N -0.608 108.259 108.800 0.112 0.000 2.498 156 G HA2 -0.170 3.779 3.960 -0.018 0.000 0.219 156 G HA3 -0.170 3.779 3.960 -0.018 0.000 0.219 156 G C 1.383 176.466 174.900 0.306 0.000 1.119 156 G CA 0.329 45.525 45.100 0.159 0.000 0.766 156 G HN 0.303 nan 8.290 nan 0.000 0.552 157 L N -0.398 120.990 121.223 0.275 0.000 2.554 157 L HA 0.343 4.673 4.340 -0.018 0.000 0.225 157 L C 2.353 179.375 176.870 0.252 0.000 1.104 157 L CA 0.914 55.947 54.840 0.322 0.000 0.866 157 L CB 0.110 42.311 42.059 0.236 0.000 1.047 157 L HN 0.153 nan 8.230 nan 0.000 0.468 158 Q N 0.362 120.281 119.800 0.198 0.000 2.124 158 Q HA -0.211 4.118 4.340 -0.018 0.000 0.202 158 Q C 2.093 178.191 176.000 0.162 0.000 0.977 158 Q CA 1.850 57.736 55.803 0.138 0.000 0.850 158 Q CB -0.085 28.712 28.738 0.097 0.000 0.901 158 Q HN 0.466 nan 8.270 nan 0.000 0.429 159 K N -0.861 119.688 120.400 0.249 0.000 2.044 159 K HA -0.150 4.159 4.320 -0.018 0.000 0.210 159 K C 1.979 178.742 176.600 0.272 0.000 1.049 159 K CA 1.679 58.135 56.287 0.282 0.000 0.927 159 K CB -0.270 32.471 32.500 0.402 0.000 0.713 159 K HN 0.117 nan 8.250 nan 0.000 0.443 160 V N 0.924 120.978 119.914 0.233 0.000 2.295 160 V HA -0.219 3.890 4.120 -0.018 0.000 0.246 160 V C 2.341 178.356 176.094 -0.132 0.000 1.049 160 V CA 1.399 63.705 62.300 0.011 0.000 1.024 160 V CB -0.326 31.521 31.823 0.039 0.000 0.648 160 V HN 0.091 nan 8.190 nan 0.000 0.447 161 V N 0.373 120.280 119.914 -0.012 0.000 2.252 161 V HA -0.322 3.787 4.120 -0.018 0.000 0.249 161 V C 2.293 178.332 176.094 -0.092 0.000 1.056 161 V CA 2.469 64.738 62.300 -0.051 0.000 1.022 161 V CB -0.701 31.136 31.823 0.023 0.000 0.641 161 V HN 0.576 nan 8.190 nan 0.000 0.445 162 D N -0.813 119.569 120.400 -0.030 0.000 2.263 162 D HA -0.115 4.514 4.640 -0.018 0.000 0.208 162 D C 1.846 178.108 176.300 -0.063 0.000 0.971 162 D CA 1.074 55.056 54.000 -0.029 0.000 0.867 162 D CB -0.072 40.741 40.800 0.021 0.000 0.929 162 D HN 0.371 nan 8.370 nan 0.000 0.492 163 V N 0.380 120.234 119.914 -0.101 0.000 3.406 163 V HA -0.000 4.109 4.120 -0.018 0.000 0.263 163 V C 2.080 178.018 176.094 -0.260 0.000 1.172 163 V CA 0.325 62.536 62.300 -0.149 0.000 1.140 163 V CB -0.109 31.628 31.823 -0.144 0.000 0.784 163 V HN 0.137 nan 8.190 nan 0.000 0.467 164 L N -0.383 120.638 121.223 -0.336 0.000 2.079 164 L HA -0.175 4.155 4.340 -0.018 0.000 0.210 164 L C 2.311 179.030 176.870 -0.252 0.000 1.081 164 L CA 1.740 56.337 54.840 -0.404 0.000 0.752 164 L CB -0.727 41.023 42.059 -0.515 0.000 0.896 164 L HN 0.318 nan 8.230 nan 0.000 0.433 165 D N -0.239 120.054 120.400 -0.177 0.000 2.172 165 D HA -0.180 4.450 4.640 -0.018 0.000 0.196 165 D C 2.290 178.525 176.300 -0.109 0.000 0.999 165 D CA 1.483 55.411 54.000 -0.120 0.000 0.856 165 D CB 0.017 40.766 40.800 -0.085 0.000 0.934 165 D HN 0.194 nan 8.370 nan 0.000 0.453 166 S N -0.226 115.401 115.700 -0.122 0.000 2.489 166 S HA 0.009 4.468 4.470 -0.018 0.000 0.228 166 S C 1.619 176.151 174.600 -0.114 0.000 0.995 166 S CA 0.120 58.258 58.200 -0.103 0.000 0.934 166 S CB 0.184 63.326 63.200 -0.097 0.000 0.771 166 S HN 0.449 nan 8.310 nan 0.000 0.522 167 I N -1.860 118.619 120.570 -0.151 0.000 3.326 167 I HA 0.456 4.616 4.170 -0.018 0.000 0.336 167 I C 0.995 177.036 176.117 -0.127 0.000 1.543 167 I CA -0.402 60.813 61.300 -0.142 0.000 1.013 167 I CB 0.300 38.189 38.000 -0.185 0.000 1.468 167 I HN -0.141 nan 8.210 nan 0.000 0.515 168 K N 1.664 121.999 120.400 -0.108 0.000 2.103 168 K HA -0.082 4.227 4.320 -0.018 0.000 0.207 168 K C 0.755 177.322 176.600 -0.054 0.000 1.048 168 K CA 1.948 58.183 56.287 -0.087 0.000 0.930 168 K CB 0.024 32.484 32.500 -0.066 0.000 0.716 168 K HN 0.711 nan 8.250 nan 0.000 0.444 169 T N -1.727 112.802 114.554 -0.042 0.000 2.950 169 T HA 0.239 4.578 4.350 -0.018 0.000 0.288 169 T C -0.573 174.115 174.700 -0.019 0.000 1.035 169 T CA -1.088 61.001 62.100 -0.019 0.000 1.028 169 T CB 1.842 70.704 68.868 -0.011 0.000 1.109 169 T HN 0.006 nan 8.240 nan 0.000 0.514 170 K N 0.379 120.778 120.400 -0.002 0.000 2.453 170 K HA 0.309 4.619 4.320 -0.018 0.000 0.280 170 K C 1.324 177.913 176.600 -0.018 0.000 1.045 170 K CA 1.292 57.576 56.287 -0.006 0.000 1.059 170 K CB -0.646 31.863 32.500 0.015 0.000 0.901 170 K HN 1.078 nan 8.250 nan 0.000 0.475 171 G N 3.433 112.216 108.800 -0.029 0.000 2.259 171 G HA2 -0.186 3.763 3.960 -0.018 0.000 0.217 171 G HA3 -0.186 3.763 3.960 -0.018 0.000 0.217 171 G C -0.312 174.567 174.900 -0.036 0.000 1.001 171 G CA -0.434 44.648 45.100 -0.030 0.000 0.627 171 G HN 0.523 nan 8.290 nan 0.000 0.501 172 K N 1.614 121.989 120.400 -0.041 0.000 2.355 172 K HA 0.581 4.890 4.320 -0.018 0.000 0.270 172 K C 0.515 177.078 176.600 -0.063 0.000 1.003 172 K CA 0.800 57.057 56.287 -0.050 0.000 0.957 172 K CB 1.312 33.776 32.500 -0.059 0.000 0.939 172 K HN 1.014 nan 8.250 nan 0.000 0.482 173 S N -0.901 114.760 115.700 -0.064 0.000 2.570 173 S HA 0.829 5.289 4.470 -0.018 0.000 0.270 173 S C -1.427 173.132 174.600 -0.069 0.000 1.149 173 S CA -0.997 57.158 58.200 -0.075 0.000 0.837 173 S CB 2.097 65.261 63.200 -0.060 0.000 1.124 173 S HN 0.653 nan 8.310 nan 0.000 0.465 174 A N 1.077 123.851 122.820 -0.077 0.000 2.520 174 A HA 0.691 5.001 4.320 -0.018 0.000 0.298 174 A C -1.381 176.203 177.584 -0.000 0.000 1.051 174 A CA -0.790 51.220 52.037 -0.045 0.000 0.690 174 A CB 0.917 19.880 19.000 -0.062 0.000 1.281 174 A HN 0.767 nan 8.150 nan 0.000 0.402 175 D N 0.409 120.824 120.400 0.025 0.000 2.525 175 D HA 0.292 4.922 4.640 -0.018 0.000 0.235 175 D C -0.947 175.448 176.300 0.158 0.000 1.137 175 D CA 1.574 55.605 54.000 0.051 0.000 0.868 175 D CB 0.261 41.076 40.800 0.024 0.000 1.180 175 D HN 0.360 nan 8.370 nan 0.000 0.465 176 F N 1.609 121.502 119.950 -0.094 0.000 3.159 176 F HA 0.092 4.617 4.527 -0.004 0.000 0.394 176 F C -0.308 175.438 175.800 -0.090 0.000 1.214 176 F CA -0.540 57.399 58.000 -0.101 0.000 1.241 176 F CB 0.397 39.299 39.000 -0.165 0.000 2.238 176 F HN 0.158 nan 8.300 nan 0.000 0.658 177 T N -0.899 113.545 114.554 -0.184 0.000 2.927 177 T HA 0.389 4.729 4.350 -0.018 0.000 0.281 177 T C 0.441 175.023 174.700 -0.197 0.000 0.998 177 T CA -0.126 61.879 62.100 -0.159 0.000 1.019 177 T CB 1.357 70.180 68.868 -0.075 0.000 1.061 177 T HN 0.509 nan 8.240 nan 0.000 0.518 178 N N -1.353 117.281 118.700 -0.109 0.000 2.714 178 N HA -0.187 4.543 4.740 -0.018 0.000 0.250 178 N C -1.003 174.458 175.510 -0.081 0.000 1.117 178 N CA 0.515 53.519 53.050 -0.077 0.000 0.719 178 N CB -1.783 36.662 38.487 -0.070 0.000 1.081 178 N HN 0.639 nan 8.380 nan 0.000 0.557 179 F N 1.572 121.377 119.950 -0.243 0.000 2.411 179 F HA 0.323 4.844 4.527 -0.009 0.000 0.350 179 F C 0.205 176.059 175.800 0.089 0.000 1.114 179 F CA -0.944 56.955 58.000 -0.168 0.000 1.135 179 F CB 0.741 39.540 39.000 -0.336 0.000 1.120 179 F HN -0.053 nan 8.300 nan 0.000 0.495 180 D N 8.787 128.752 120.400 -0.724 0.000 2.412 180 D HA 0.275 4.904 4.640 -0.018 0.000 0.224 180 D C -1.742 174.229 176.300 -0.548 0.000 1.093 180 D CA -2.400 51.351 54.000 -0.416 0.000 0.850 180 D CB 1.705 42.355 40.800 -0.251 0.000 1.046 180 D HN 0.279 nan 8.370 nan 0.000 0.507 181 P HA -0.066 nan 4.420 nan 0.000 0.223 181 P C 1.077 178.409 177.300 0.054 0.000 1.151 181 P CA 0.465 63.577 63.100 0.020 0.000 0.787 181 P CB 0.371 32.084 31.700 0.021 0.000 0.788 182 R N -0.227 120.320 120.500 0.078 0.000 2.249 182 R HA -0.043 4.286 4.340 -0.018 0.000 0.230 182 R C 2.410 178.723 176.300 0.022 0.000 1.121 182 R CA 1.254 57.403 56.100 0.081 0.000 0.997 182 R CB -1.066 29.263 30.300 0.048 0.000 0.867 182 R HN 0.259 nan 8.270 nan 0.000 0.465 183 G N 0.116 108.904 108.800 -0.020 0.000 2.598 183 G HA2 -0.107 3.843 3.960 -0.018 0.000 0.215 183 G HA3 -0.107 3.843 3.960 -0.018 0.000 0.215 183 G C 1.133 176.070 174.900 0.062 0.000 1.131 183 G CA 0.178 45.280 45.100 0.003 0.000 0.785 183 G HN 0.200 nan 8.290 nan 0.000 0.539 184 L N -0.031 121.233 121.223 0.070 0.000 2.693 184 L HA 0.397 4.727 4.340 -0.018 0.000 0.235 184 L C 0.427 177.325 176.870 0.048 0.000 1.127 184 L CA -0.238 54.651 54.840 0.081 0.000 0.914 184 L CB 0.122 42.214 42.059 0.054 0.000 1.193 184 L HN 0.027 nan 8.230 nan 0.000 0.502 185 L N 2.166 123.412 121.223 0.038 0.000 2.326 185 L HA 0.325 4.654 4.340 -0.018 0.000 0.278 185 L C -1.770 175.104 176.870 0.007 0.000 1.092 185 L CA -1.809 53.041 54.840 0.016 0.000 0.810 185 L CB 0.512 42.574 42.059 0.004 0.000 1.153 185 L HN -0.125 nan 8.230 nan 0.000 0.439 186 P HA 0.036 nan 4.420 nan 0.000 0.275 186 P C 0.230 177.515 177.300 -0.024 0.000 1.266 186 P CA -0.412 62.681 63.100 -0.011 0.000 0.793 186 P CB 0.906 32.595 31.700 -0.018 0.000 1.074 187 E N -0.042 120.141 120.200 -0.028 0.000 2.047 187 E HA -0.076 4.263 4.350 -0.018 0.000 0.191 187 E C 0.478 177.048 176.600 -0.050 0.000 0.987 187 E CA 0.659 57.039 56.400 -0.034 0.000 0.799 187 E CB -0.030 29.651 29.700 -0.032 0.000 0.752 187 E HN 0.371 nan 8.360 nan 0.000 0.449 188 S N -0.641 115.019 115.700 -0.066 0.000 2.578 188 S HA 0.330 4.789 4.470 -0.018 0.000 0.283 188 S C 0.295 174.844 174.600 -0.085 0.000 1.195 188 S CA -0.703 57.444 58.200 -0.089 0.000 1.050 188 S CB 1.031 64.150 63.200 -0.135 0.000 1.012 188 S HN 0.315 nan 8.310 nan 0.000 0.511 189 L N 2.589 123.770 121.223 -0.069 0.000 2.965 189 L HA 0.335 4.665 4.340 -0.018 0.000 0.254 189 L C -0.335 176.559 176.870 0.041 0.000 1.220 189 L CA -0.269 54.556 54.840 -0.025 0.000 1.023 189 L CB 0.075 42.120 42.059 -0.024 0.000 1.355 189 L HN 0.501 nan 8.230 nan 0.000 0.545 190 D N 1.241 121.579 120.400 -0.104 0.000 2.424 190 D HA 0.260 4.889 4.640 -0.018 0.000 0.244 190 D C -0.440 175.760 176.300 -0.167 0.000 1.134 190 D CA 0.627 54.492 54.000 -0.224 0.000 0.881 190 D CB 0.817 41.238 40.800 -0.633 0.000 1.191 190 D HN 0.123 nan 8.370 nan 0.000 0.445 191 Y N -1.008 119.240 120.300 -0.086 0.000 2.655 191 Y HA 0.661 5.200 4.550 -0.017 0.000 0.336 191 Y C -1.516 174.400 175.900 0.027 0.000 1.154 191 Y CA -1.437 56.621 58.100 -0.070 0.000 1.055 191 Y CB 1.136 39.592 38.460 -0.007 0.000 1.295 191 Y HN 0.213 nan 8.280 nan 0.000 0.465 192 W N 0.937 122.483 121.300 0.411 0.000 2.666 192 W HA 0.625 5.274 4.660 -0.019 0.000 0.334 192 W C -0.837 175.922 176.519 0.400 0.000 1.051 192 W CA -0.774 56.747 57.345 0.294 0.000 1.224 192 W CB 2.303 31.913 29.460 0.251 0.000 1.405 192 W HN 0.734 nan 8.180 nan 0.000 0.513 193 T N 2.826 117.721 114.554 0.569 0.000 2.916 193 T HA 0.688 5.028 4.350 -0.018 0.000 0.305 193 T C -1.731 173.225 174.700 0.427 0.000 1.119 193 T CA -0.206 62.159 62.100 0.440 0.000 1.008 193 T CB 1.497 70.583 68.868 0.364 0.000 1.129 193 T HN 0.323 nan 8.240 nan 0.000 0.480 194 Y N 1.478 121.909 120.300 0.219 0.000 2.641 194 Y HA 0.747 5.286 4.550 -0.018 0.000 0.333 194 Y C -3.306 172.724 175.900 0.216 0.000 1.174 194 Y CA -2.627 55.581 58.100 0.181 0.000 1.057 194 Y CB 0.474 39.025 38.460 0.152 0.000 1.322 194 Y HN 0.412 nan 8.280 nan 0.000 0.457 195 P HA 0.527 nan 4.420 nan 0.000 0.287 195 P C -0.338 177.066 177.300 0.172 0.000 1.281 195 P CA 0.399 63.548 63.100 0.082 0.000 0.781 195 P CB 1.650 33.425 31.700 0.125 0.000 0.903 196 G N 1.510 110.415 108.800 0.175 0.000 2.976 196 G HA2 0.653 4.602 3.960 -0.018 0.000 0.276 196 G HA3 0.653 4.602 3.960 -0.018 0.000 0.276 196 G C -0.961 174.125 174.900 0.309 0.000 1.207 196 G CA -0.414 44.893 45.100 0.345 0.000 0.803 196 G HN 0.607 nan 8.290 nan 0.000 0.572 197 S N -1.506 114.443 115.700 0.416 0.000 2.740 197 S HA 0.735 5.195 4.470 -0.018 0.000 0.300 197 S C -0.333 174.513 174.600 0.410 0.000 1.147 197 S CA -0.734 57.646 58.200 0.300 0.000 0.871 197 S CB 1.035 64.355 63.200 0.200 0.000 1.173 197 S HN 0.596 nan 8.310 nan 0.000 0.510 198 L N 1.383 122.741 121.223 0.225 0.000 2.483 198 L HA 0.186 4.515 4.340 -0.018 0.000 0.276 198 L C 1.059 178.086 176.870 0.262 0.000 1.213 198 L CA 0.093 55.067 54.840 0.222 0.000 0.843 198 L CB 0.219 42.330 42.059 0.088 0.000 1.107 198 L HN 0.990 nan 8.230 nan 0.000 0.487 199 D N -1.756 118.851 120.400 0.345 0.000 2.349 199 D HA -0.021 4.609 4.640 -0.018 0.000 0.215 199 D C 0.368 176.792 176.300 0.207 0.000 1.016 199 D CA 0.041 54.231 54.000 0.316 0.000 0.870 199 D CB 0.216 41.247 40.800 0.386 0.000 0.917 199 D HN 0.569 nan 8.370 nan 0.000 0.524 200 T N -3.965 110.560 114.554 -0.048 0.000 2.906 200 T HA 0.552 4.891 4.350 -0.018 0.000 0.295 200 T C -3.017 171.172 174.700 -0.852 0.000 1.061 200 T CA -2.491 59.252 62.100 -0.595 0.000 1.000 200 T CB 1.902 70.499 68.868 -0.452 0.000 1.103 200 T HN -0.335 nan 8.240 nan 0.000 0.486 201 P HA 0.125 nan 4.420 nan 0.000 0.266 201 P C -1.686 175.026 177.300 -0.980 0.000 1.193 201 P CA -1.040 61.061 63.100 -1.665 0.000 0.770 201 P CB -0.002 29.928 31.700 -2.951 0.000 0.836 202 P HA 0.039 nan 4.420 nan 0.000 0.252 202 P C 0.171 177.267 177.300 -0.340 0.000 1.265 202 P CA 0.239 63.009 63.100 -0.551 0.000 0.775 202 P CB -0.186 31.422 31.700 -0.153 0.000 1.128 203 L N -2.007 119.016 121.223 -0.334 0.000 3.829 203 L HA -0.202 4.128 4.340 -0.018 0.000 0.440 203 L C 0.391 177.242 176.870 -0.032 0.000 1.192 203 L CA 0.125 54.888 54.840 -0.128 0.000 0.848 203 L CB -2.023 39.969 42.059 -0.112 0.000 1.744 203 L HN 0.138 nan 8.230 nan 0.000 0.920 204 L N 0.772 121.971 121.223 -0.039 0.000 2.455 204 L HA 0.041 4.371 4.340 -0.018 0.000 0.272 204 L C 1.262 178.144 176.870 0.020 0.000 1.174 204 L CA 0.262 55.092 54.840 -0.016 0.000 0.869 204 L CB 0.333 42.361 42.059 -0.052 0.000 1.130 204 L HN 0.223 nan 8.230 nan 0.000 0.474 205 E N 2.898 123.115 120.200 0.029 0.000 2.148 205 E HA 0.059 4.399 4.350 -0.018 0.000 0.308 205 E C 0.178 176.794 176.600 0.028 0.000 1.278 205 E CA -0.214 56.218 56.400 0.054 0.000 1.368 205 E CB 0.004 29.739 29.700 0.058 0.000 1.229 205 E HN 0.704 nan 8.360 nan 0.000 0.494 206 C N -1.266 118.042 119.300 0.012 0.000 3.365 206 C HA 0.406 4.855 4.460 -0.018 0.000 0.266 206 C C 0.380 175.359 174.990 -0.020 0.000 1.631 206 C CA -0.735 58.273 59.018 -0.016 0.000 1.789 206 C CB -1.105 26.592 27.740 -0.072 0.000 3.088 206 C HN 0.125 nan 8.230 nan 0.000 0.547 207 V N 1.390 121.285 119.914 -0.033 0.000 2.630 207 V HA 0.578 4.688 4.120 -0.018 0.000 0.305 207 V C 0.091 176.084 176.094 -0.168 0.000 1.046 207 V CA 0.241 62.443 62.300 -0.164 0.000 0.934 207 V CB 1.875 33.473 31.823 -0.375 0.000 1.003 207 V HN 0.417 nan 8.190 nan 0.000 0.451 208 T N 3.506 117.898 114.554 -0.270 0.000 2.821 208 T HA 0.351 4.690 4.350 -0.018 0.000 0.307 208 T C -0.722 173.752 174.700 -0.376 0.000 1.034 208 T CA -0.107 61.848 62.100 -0.242 0.000 0.953 208 T CB 0.110 68.843 68.868 -0.225 0.000 0.968 208 T HN 0.553 nan 8.240 nan 0.000 0.462 209 W N 3.464 124.538 121.300 -0.377 0.000 2.316 209 W HA 0.614 5.261 4.660 -0.022 0.000 0.321 209 W C 0.044 176.433 176.519 -0.217 0.000 1.203 209 W CA -0.827 56.303 57.345 -0.358 0.000 1.214 209 W CB 0.628 29.736 29.460 -0.586 0.000 1.169 209 W HN 0.442 nan 8.180 nan 0.000 0.561 210 I N 4.208 124.831 120.570 0.089 0.000 2.542 210 I HA 0.180 4.339 4.170 -0.018 0.000 0.278 210 I C -0.929 175.267 176.117 0.132 0.000 1.069 210 I CA -0.861 60.468 61.300 0.048 0.000 1.100 210 I CB 0.809 38.664 38.000 -0.243 0.000 1.204 210 I HN -0.089 nan 8.210 nan 0.000 0.470 211 V N 6.490 126.558 119.914 0.256 0.000 2.350 211 V HA 0.364 4.474 4.120 -0.018 0.000 0.276 211 V C 0.428 176.683 176.094 0.268 0.000 1.028 211 V CA -0.570 61.850 62.300 0.200 0.000 0.860 211 V CB 1.481 33.412 31.823 0.181 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.453 212 L N 4.460 125.734 121.223 0.085 0.000 2.416 212 L HA 0.263 4.593 4.340 -0.018 0.000 0.272 212 L C 1.670 178.568 176.870 0.047 0.000 1.161 212 L CA -0.067 54.789 54.840 0.026 0.000 0.845 212 L CB 0.503 42.550 42.059 -0.021 0.000 1.119 212 L HN 0.722 nan 8.230 nan 0.000 0.464 213 K N 2.642 122.911 120.400 -0.219 0.000 2.026 213 K HA -0.118 4.191 4.320 -0.018 0.000 0.208 213 K C 0.728 177.318 176.600 -0.016 0.000 1.048 213 K CA 1.118 57.180 56.287 -0.375 0.000 0.929 213 K CB 0.192 32.170 32.500 -0.870 0.000 0.713 213 K HN 0.633 nan 8.250 nan 0.000 0.439 214 E N 2.029 122.177 120.200 -0.088 0.000 2.152 214 E HA 0.151 4.490 4.350 -0.018 0.000 0.285 214 E C -2.403 174.209 176.600 0.021 0.000 1.043 214 E CA -2.710 53.672 56.400 -0.029 0.000 0.839 214 E CB 1.013 30.668 29.700 -0.075 0.000 1.069 214 E HN 0.129 nan 8.360 nan 0.000 0.399 215 P HA 0.161 nan 4.420 nan 0.000 0.276 215 P C -0.487 176.831 177.300 0.030 0.000 1.244 215 P CA -0.208 62.900 63.100 0.013 0.000 0.801 215 P CB 0.535 32.195 31.700 -0.067 0.000 1.006 216 I N -1.873 118.723 120.570 0.044 0.000 2.525 216 I HA 0.647 4.807 4.170 -0.018 0.000 0.301 216 I C -0.147 176.008 176.117 0.063 0.000 0.992 216 I CA -0.892 60.440 61.300 0.053 0.000 1.162 216 I CB 2.039 40.078 38.000 0.065 0.000 1.332 216 I HN 0.238 nan 8.210 nan 0.000 0.458 217 S N 5.056 120.788 115.700 0.053 0.000 2.525 217 S HA 0.805 5.264 4.470 -0.018 0.000 0.290 217 S C -0.230 174.390 174.600 0.033 0.000 1.152 217 S CA -0.528 57.701 58.200 0.048 0.000 1.072 217 S CB 1.634 64.859 63.200 0.042 0.000 1.027 217 S HN 0.999 nan 8.310 nan 0.000 0.500 218 V N -0.155 119.765 119.914 0.011 0.000 3.001 218 V HA 0.903 5.012 4.120 -0.018 0.000 0.314 218 V C 0.064 176.133 176.094 -0.041 0.000 1.099 218 V CA -0.712 61.571 62.300 -0.029 0.000 0.989 218 V CB 1.319 33.088 31.823 -0.090 0.000 1.040 218 V HN 1.180 nan 8.190 nan 0.000 0.434 219 S N 1.182 116.849 115.700 -0.055 0.000 2.632 219 S HA 0.325 4.785 4.470 -0.018 0.000 0.271 219 S C 1.381 175.931 174.600 -0.083 0.000 1.260 219 S CA 0.379 58.549 58.200 -0.050 0.000 1.010 219 S CB 1.316 64.494 63.200 -0.037 0.000 0.965 219 S HN 1.547 nan 8.310 nan 0.000 0.534 220 S N 1.214 116.877 115.700 -0.062 0.000 2.370 220 S HA -0.174 4.286 4.470 -0.018 0.000 0.226 220 S C 1.833 176.381 174.600 -0.086 0.000 1.033 220 S CA 1.715 59.874 58.200 -0.067 0.000 1.011 220 S CB -0.802 62.376 63.200 -0.038 0.000 0.852 220 S HN 0.852 nan 8.310 nan 0.000 0.457 221 E N 0.999 121.156 120.200 -0.072 0.000 2.208 221 E HA -0.140 4.199 4.350 -0.018 0.000 0.193 221 E C 2.057 178.594 176.600 -0.104 0.000 0.988 221 E CA 0.719 57.076 56.400 -0.072 0.000 0.828 221 E CB -0.702 28.970 29.700 -0.046 0.000 0.763 221 E HN 0.687 nan 8.360 nan 0.000 0.478 222 Q N 0.888 120.610 119.800 -0.131 0.000 1.967 222 Q HA -0.099 4.230 4.340 -0.018 0.000 0.202 222 Q C 2.489 178.275 176.000 -0.357 0.000 0.985 222 Q CA 1.779 57.471 55.803 -0.185 0.000 0.839 222 Q CB -0.402 28.238 28.738 -0.162 0.000 0.906 222 Q HN 0.234 nan 8.270 nan 0.000 0.423 223 V N 1.203 120.838 119.914 -0.465 0.000 2.324 223 V HA -0.264 3.846 4.120 -0.018 0.000 0.250 223 V C 2.087 177.954 176.094 -0.379 0.000 1.060 223 V CA 1.577 63.483 62.300 -0.657 0.000 1.042 223 V CB -0.441 31.128 31.823 -0.425 0.000 0.650 223 V HN 0.371 nan 8.190 nan 0.000 0.450 224 L N -0.248 120.853 121.223 -0.203 0.000 2.081 224 L HA -0.236 4.094 4.340 -0.018 0.000 0.212 224 L C 2.732 179.553 176.870 -0.082 0.000 1.080 224 L CA 2.226 57.004 54.840 -0.104 0.000 0.754 224 L CB -0.562 41.456 42.059 -0.068 0.000 0.893 224 L HN 0.361 nan 8.230 nan 0.000 0.433 225 K N -1.002 119.343 120.400 -0.092 0.000 2.211 225 K HA -0.120 4.189 4.320 -0.018 0.000 0.203 225 K C 1.990 178.555 176.600 -0.058 0.000 1.050 225 K CA 0.960 57.208 56.287 -0.065 0.000 0.945 225 K CB -0.121 32.340 32.500 -0.064 0.000 0.732 225 K HN 0.141 nan 8.250 nan 0.000 0.451 226 F N 1.640 121.330 119.950 -0.433 0.000 2.146 226 F HA -0.035 4.489 4.527 -0.005 0.000 0.298 226 F C 2.071 177.598 175.800 -0.455 0.000 1.096 226 F CA 0.893 58.442 58.000 -0.751 0.000 1.275 226 F CB -0.555 37.623 39.000 -1.369 0.000 1.008 226 F HN -0.096 nan 8.300 nan 0.000 0.480 227 R N 0.122 120.608 120.500 -0.023 0.000 2.341 227 R HA -0.102 4.228 4.340 -0.018 0.000 0.213 227 R C 1.620 177.980 176.300 0.101 0.000 1.082 227 R CA 0.702 56.898 56.100 0.161 0.000 1.017 227 R CB -0.231 30.149 30.300 0.133 0.000 0.860 227 R HN 0.244 nan 8.270 nan 0.000 0.473 228 K N -0.137 120.276 120.400 0.023 0.000 2.404 228 K HA 0.060 4.369 4.320 -0.018 0.000 0.194 228 K C -0.099 176.491 176.600 -0.016 0.000 1.023 228 K CA -0.094 56.191 56.287 -0.004 0.000 1.094 228 K CB 0.309 32.788 32.500 -0.034 0.000 0.841 228 K HN -0.067 nan 8.250 nan 0.000 0.523 229 L N 1.215 122.438 121.223 0.001 0.000 2.472 229 L HA 0.060 4.389 4.340 -0.018 0.000 0.260 229 L C 0.029 176.874 176.870 -0.042 0.000 1.209 229 L CA 0.565 55.396 54.840 -0.016 0.000 0.817 229 L CB 0.274 42.371 42.059 0.062 0.000 1.106 229 L HN 0.071 nan 8.230 nan 0.000 0.479 230 N N -0.019 118.650 118.700 -0.051 0.000 2.284 230 N HA 0.279 5.009 4.740 -0.018 0.000 0.300 230 N C 0.059 175.565 175.510 -0.007 0.000 1.047 230 N CA -0.633 52.392 53.050 -0.043 0.000 0.821 230 N CB 1.546 40.038 38.487 0.008 0.000 1.337 230 N HN 0.315 nan 8.380 nan 0.000 0.482 231 F N 0.798 120.779 119.950 0.051 0.000 2.128 231 F HA -0.067 4.427 4.527 -0.054 0.000 0.295 231 F C 1.759 177.560 175.800 0.003 0.000 1.100 231 F CA 0.469 58.487 58.000 0.031 0.000 1.260 231 F CB -0.315 38.709 39.000 0.040 0.000 1.009 231 F HN 0.515 nan 8.300 nan 0.000 0.476 232 N N 1.060 119.891 118.700 0.218 0.000 2.381 232 N HA 0.069 4.798 4.740 -0.018 0.000 0.241 232 N C 0.390 175.936 175.510 0.060 0.000 1.279 232 N CA 0.498 53.614 53.050 0.109 0.000 0.896 232 N CB 0.585 39.126 38.487 0.090 0.000 1.118 232 N HN 0.143 nan 8.380 nan 0.000 0.438 233 G N -0.515 108.306 108.800 0.034 0.000 2.507 233 G HA2 0.096 4.046 3.960 -0.018 0.000 0.271 233 G HA3 0.096 4.046 3.960 -0.018 0.000 0.271 233 G C -0.386 174.520 174.900 0.011 0.000 1.189 233 G CA -0.612 44.497 45.100 0.014 0.000 0.859 233 G HN 0.779 nan 8.290 nan 0.000 0.542 234 E N -0.040 120.162 120.200 0.002 0.000 2.383 234 E HA 0.357 4.696 4.350 -0.018 0.000 0.257 234 E C 1.143 177.743 176.600 0.000 0.000 1.079 234 E CA 0.729 57.128 56.400 -0.001 0.000 0.934 234 E CB -0.302 29.393 29.700 -0.008 0.000 0.978 234 E HN 0.998 nan 8.360 nan 0.000 0.462 235 G N 3.818 112.620 108.800 0.003 0.000 2.184 235 G HA2 -0.204 3.746 3.960 -0.018 0.000 0.206 235 G HA3 -0.204 3.746 3.960 -0.018 0.000 0.206 235 G C -0.235 174.669 174.900 0.006 0.000 0.995 235 G CA 0.069 45.170 45.100 0.003 0.000 0.651 235 G HN 0.580 nan 8.290 nan 0.000 0.511 236 E N 0.455 120.662 120.200 0.011 0.000 2.264 236 E HA 0.569 4.908 4.350 -0.018 0.000 0.260 236 E C -2.662 173.951 176.600 0.022 0.000 0.961 236 E CA -2.331 54.077 56.400 0.015 0.000 0.834 236 E CB 1.217 30.926 29.700 0.016 0.000 1.230 236 E HN 0.067 nan 8.360 nan 0.000 0.412 237 P HA -0.072 nan 4.420 nan 0.000 0.266 237 P C -0.858 176.469 177.300 0.045 0.000 1.193 237 P CA 0.264 63.383 63.100 0.031 0.000 0.770 237 P CB 0.398 32.116 31.700 0.030 0.000 0.836 238 E N 1.828 122.055 120.200 0.046 0.000 2.152 238 E HA 0.069 4.408 4.350 -0.018 0.000 0.285 238 E C -0.486 176.163 176.600 0.080 0.000 1.043 238 E CA -0.304 56.130 56.400 0.057 0.000 0.839 238 E CB 0.324 30.048 29.700 0.040 0.000 1.069 238 E HN 0.342 nan 8.360 nan 0.000 0.399 239 E N 6.007 126.278 120.200 0.118 0.000 2.141 239 E HA 0.189 4.529 4.350 -0.018 0.000 0.259 239 E C -0.706 175.996 176.600 0.169 0.000 0.883 239 E CA -0.617 55.895 56.400 0.187 0.000 0.744 239 E CB 0.733 30.596 29.700 0.272 0.000 1.150 239 E HN 0.564 nan 8.360 nan 0.000 0.420 240 L N 4.183 125.469 121.223 0.105 0.000 2.485 240 L HA 0.110 4.440 4.340 -0.018 0.000 0.275 240 L C 0.866 177.584 176.870 -0.253 0.000 1.207 240 L CA 0.366 55.201 54.840 -0.009 0.000 0.855 240 L CB 0.415 42.502 42.059 0.047 0.000 1.114 240 L HN 0.600 nan 8.230 nan 0.000 0.485 241 M N 5.824 125.130 119.600 -0.489 0.000 2.497 241 M HA 0.374 4.844 4.480 -0.018 0.000 0.336 241 M C -0.883 175.220 176.300 -0.327 0.000 1.378 241 M CA -0.435 54.187 55.300 -1.129 0.000 1.375 241 M CB 0.016 32.133 32.600 -0.805 0.000 1.337 241 M HN 0.457 nan 8.290 nan 0.000 0.461 242 V N 1.130 120.876 119.914 -0.280 0.000 3.078 242 V HA 0.574 4.684 4.120 -0.018 0.000 0.311 242 V C -0.437 175.664 176.094 0.011 0.000 1.138 242 V CA -0.913 61.388 62.300 0.002 0.000 1.007 242 V CB 1.898 33.828 31.823 0.180 0.000 1.045 242 V HN 0.768 nan 8.190 nan 0.000 0.432 243 D N 2.504 122.948 120.400 0.072 0.000 2.697 243 D HA -0.156 4.474 4.640 -0.018 0.000 0.238 243 D C 0.232 176.301 176.300 -0.385 0.000 1.152 243 D CA 1.382 55.415 54.000 0.055 0.000 0.666 243 D CB -0.891 39.953 40.800 0.072 0.000 1.037 243 D HN 1.065 nan 8.370 nan 0.000 0.423 244 N N 0.204 118.630 118.700 -0.457 0.000 2.714 244 N HA 0.066 4.796 4.740 -0.018 0.000 0.298 244 N C -0.131 175.074 175.510 -0.507 0.000 1.298 244 N CA -0.651 51.738 53.050 -1.102 0.000 1.007 244 N CB -0.318 37.725 38.487 -0.741 0.000 1.318 244 N HN 0.460 nan 8.380 nan 0.000 0.516 245 W N -0.393 120.792 121.300 -0.192 0.000 2.761 245 W HA 0.562 5.211 4.660 -0.018 0.000 0.340 245 W C -0.612 176.055 176.519 0.247 0.000 1.072 245 W CA -1.059 56.354 57.345 0.113 0.000 1.215 245 W CB 0.807 30.327 29.460 0.101 0.000 1.420 245 W HN -0.143 nan 8.180 nan 0.000 0.519 246 R N 3.016 123.770 120.500 0.424 0.000 2.407 246 R HA 0.447 4.776 4.340 -0.018 0.000 0.303 246 R C -2.322 174.142 176.300 0.274 0.000 0.981 246 R CA -1.608 54.620 56.100 0.213 0.000 0.905 246 R CB 1.356 31.765 30.300 0.183 0.000 1.099 246 R HN 0.089 nan 8.270 nan 0.000 0.459 247 P HA 0.007 nan 4.420 nan 0.000 0.269 247 P C -1.000 176.333 177.300 0.056 0.000 1.209 247 P CA -0.031 63.174 63.100 0.175 0.000 0.776 247 P CB 0.749 32.475 31.700 0.044 0.000 0.876 248 A N 3.209 126.051 122.820 0.037 0.000 2.531 248 A HA 0.143 4.452 4.320 -0.018 0.000 0.236 248 A C 0.322 177.874 177.584 -0.053 0.000 1.062 248 A CA 0.218 52.228 52.037 -0.045 0.000 0.760 248 A CB -0.266 18.699 19.000 -0.058 0.000 0.995 248 A HN 0.450 nan 8.150 nan 0.000 0.501 249 Q N 0.606 120.361 119.800 -0.075 0.000 2.306 249 Q HA 0.497 4.826 4.340 -0.018 0.000 0.269 249 Q C -2.555 173.408 176.000 -0.061 0.000 1.053 249 Q CA -2.078 53.690 55.803 -0.058 0.000 0.879 249 Q CB 0.168 28.883 28.738 -0.037 0.000 1.344 249 Q HN 0.487 nan 8.270 nan 0.000 0.464 250 P HA 0.026 nan 4.420 nan 0.000 0.267 250 P C 0.478 177.754 177.300 -0.039 0.000 1.209 250 P CA -0.172 62.903 63.100 -0.043 0.000 0.763 250 P CB 0.500 32.181 31.700 -0.032 0.000 0.816 251 L N 3.892 125.082 121.223 -0.055 0.000 2.093 251 L HA -0.080 4.249 4.340 -0.018 0.000 0.208 251 L C 0.526 177.388 176.870 -0.013 0.000 1.085 251 L CA 1.380 56.187 54.840 -0.055 0.000 0.755 251 L CB -0.986 41.022 42.059 -0.084 0.000 0.904 251 L HN 0.412 nan 8.230 nan 0.000 0.435 252 K N 1.332 121.724 120.400 -0.012 0.000 3.689 252 K HA -0.330 3.980 4.320 -0.018 0.000 0.276 252 K C 0.743 177.350 176.600 0.011 0.000 0.932 252 K CA 0.676 56.964 56.287 0.001 0.000 0.758 252 K CB -2.052 30.455 32.500 0.011 0.000 1.500 252 K HN 0.876 nan 8.250 nan 0.000 0.448 253 N N -2.240 116.464 118.700 0.007 0.000 2.077 253 N HA -0.288 4.442 4.740 -0.018 0.000 0.205 253 N C -0.201 175.324 175.510 0.025 0.000 1.390 253 N CA 1.048 54.107 53.050 0.015 0.000 3.469 253 N CB -0.910 37.589 38.487 0.020 0.000 0.768 253 N HN 0.403 nan 8.380 nan 0.000 0.384 254 R N 2.077 122.600 120.500 0.038 0.000 2.655 254 R HA -0.028 4.302 4.340 -0.018 0.000 0.266 254 R C 0.096 176.422 176.300 0.044 0.000 0.981 254 R CA 1.088 57.226 56.100 0.064 0.000 1.098 254 R CB 0.095 30.457 30.300 0.104 0.000 0.928 254 R HN 0.444 nan 8.270 nan 0.000 0.425 255 Q N 1.917 121.757 119.800 0.066 0.000 2.353 255 Q HA 0.372 4.702 4.340 -0.018 0.000 0.268 255 Q C -1.070 174.982 176.000 0.086 0.000 1.045 255 Q CA -0.688 55.146 55.803 0.052 0.000 0.811 255 Q CB 1.511 30.277 28.738 0.047 0.000 1.305 255 Q HN 0.485 nan 8.270 nan 0.000 0.447 256 I N 3.439 124.040 120.570 0.053 0.000 2.315 256 I HA 0.331 4.491 4.170 -0.018 0.000 0.291 256 I C -0.295 175.890 176.117 0.114 0.000 1.006 256 I CA -0.451 60.907 61.300 0.097 0.000 1.265 256 I CB 1.176 39.172 38.000 -0.006 0.000 1.387 256 I HN 0.346 nan 8.210 nan 0.000 0.475 257 K N 4.773 125.274 120.400 0.168 0.000 2.118 257 K HA 0.822 5.131 4.320 -0.018 0.000 0.254 257 K C -0.646 176.039 176.600 0.142 0.000 0.961 257 K CA -0.643 55.706 56.287 0.103 0.000 0.876 257 K CB 2.200 34.737 32.500 0.062 0.000 1.077 257 K HN 0.690 nan 8.250 nan 0.000 0.440 258 A N 0.523 123.327 122.820 -0.027 0.000 2.365 258 A HA 0.340 4.649 4.320 -0.018 0.000 0.318 258 A C 0.318 177.678 177.584 -0.373 0.000 1.091 258 A CA -0.692 51.200 52.037 -0.242 0.000 0.763 258 A CB 1.192 19.910 19.000 -0.469 0.000 1.248 258 A HN 0.739 nan 8.150 nan 0.000 0.442 259 S N 0.444 115.860 115.700 -0.472 0.000 2.634 259 S HA 0.438 4.897 4.470 -0.018 0.000 0.221 259 S C 0.077 174.722 174.600 0.075 0.000 0.952 259 S CA 0.038 58.004 58.200 -0.390 0.000 0.930 259 S CB -0.953 61.706 63.200 -0.902 0.000 0.780 259 S HN 1.117 nan 8.310 nan 0.000 0.498 260 F N 0.000 119.975 119.950 0.041 0.000 2.286 260 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 260 F CA 0.000 58.041 58.000 0.068 0.000 1.383 260 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574