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 1hva_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFC FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.588 176.519 0.115 0.000 1.175 5 W CA 0.000 57.424 57.345 0.132 0.000 1.226 5 W CB 0.000 29.475 29.460 0.024 0.000 1.126 6 G N -0.199 108.741 108.800 0.234 0.000 2.427 6 G HA2 0.455 4.416 3.960 0.001 0.000 0.306 6 G HA3 0.455 4.416 3.960 0.001 0.000 0.306 6 G C -2.236 172.607 174.900 -0.096 0.000 1.280 6 G CA -0.581 44.453 45.100 -0.109 0.000 0.837 6 G HN 0.496 nan 8.290 nan 0.000 0.482 7 Y N 0.880 121.147 120.300 -0.055 0.000 2.636 7 Y HA 0.441 4.992 4.550 0.001 0.000 0.260 7 Y C 1.720 177.577 175.900 -0.072 0.000 1.177 7 Y CA -0.022 58.083 58.100 0.009 0.000 1.209 7 Y CB 0.822 39.341 38.460 0.099 0.000 1.166 7 Y HN 0.689 nan 8.280 nan 0.000 0.531 8 G N 0.221 109.016 108.800 -0.008 0.000 2.588 8 G HA2 0.067 4.028 3.960 0.001 0.000 0.278 8 G HA3 0.067 4.028 3.960 0.001 0.000 0.278 8 G C 0.945 175.803 174.900 -0.071 0.000 1.307 8 G CA -0.290 44.799 45.100 -0.020 0.000 1.016 8 G HN 0.176 nan 8.290 nan 0.000 0.503 9 K N -1.206 119.116 120.400 -0.130 0.000 2.217 9 K HA -0.016 4.305 4.320 0.001 0.000 0.202 9 K C 1.827 178.233 176.600 -0.325 0.000 1.051 9 K CA 1.647 57.795 56.287 -0.233 0.000 0.952 9 K CB -0.288 32.021 32.500 -0.320 0.000 0.736 9 K HN 0.661 nan 8.250 nan 0.000 0.453 10 H N -0.967 118.029 119.070 -0.123 0.000 2.553 10 H HA 0.170 4.727 4.556 0.001 0.000 0.276 10 H C 0.484 175.394 175.328 -0.698 0.000 0.979 10 H CA 0.914 56.769 56.048 -0.322 0.000 1.268 10 H CB 0.219 29.887 29.762 -0.156 0.000 1.450 10 H HN 0.345 nan 8.280 nan 0.000 0.527 11 N N 0.470 118.992 118.700 -0.296 0.000 2.235 11 N HA 0.114 4.855 4.740 0.001 0.000 0.231 11 N C 0.664 176.160 175.510 -0.023 0.000 1.177 11 N CA 0.203 53.139 53.050 -0.192 0.000 0.874 11 N CB 0.183 38.650 38.487 -0.034 0.000 1.097 11 N HN 0.183 nan 8.380 nan 0.000 0.518 12 G N 1.342 110.083 108.800 -0.099 0.000 2.553 12 G HA2 0.272 4.232 3.960 0.001 0.000 0.278 12 G HA3 0.272 4.232 3.960 0.001 0.000 0.278 12 G C -1.485 173.091 174.900 -0.541 0.000 1.349 12 G CA -1.154 43.852 45.100 -0.158 0.000 1.037 12 G HN -0.069 nan 8.290 nan 0.000 0.508 13 P HA -0.144 nan 4.420 nan 0.000 0.218 13 P C 1.138 178.001 177.300 -0.729 0.000 1.150 13 P CA 1.476 63.633 63.100 -1.571 0.000 0.841 13 P CB 0.143 31.229 31.700 -1.023 0.000 0.784 14 E N -2.537 117.468 120.200 -0.325 0.000 2.481 14 E HA -0.079 4.272 4.350 0.001 0.000 0.195 14 E C 1.217 177.775 176.600 -0.070 0.000 1.047 14 E CA 0.668 56.949 56.400 -0.198 0.000 0.867 14 E CB -0.600 28.939 29.700 -0.268 0.000 0.858 14 E HN 0.542 nan 8.360 nan 0.000 0.513 15 H N -1.968 117.081 119.070 -0.035 0.000 2.893 15 H HA 0.094 4.651 4.556 0.001 0.000 0.270 15 H C 0.500 175.860 175.328 0.054 0.000 1.095 15 H CA -0.209 55.825 56.048 -0.023 0.000 1.186 15 H CB 0.292 30.043 29.762 -0.018 0.000 1.562 15 H HN 0.219 nan 8.280 nan 0.000 0.536 16 W N 1.860 123.253 121.300 0.155 0.000 2.467 16 W HA -0.089 4.572 4.660 0.002 0.000 0.275 16 W C 2.269 178.839 176.519 0.085 0.000 1.239 16 W CA 1.210 58.634 57.345 0.131 0.000 1.266 16 W CB -0.867 28.657 29.460 0.106 0.000 1.112 16 W HN 0.559 nan 8.180 nan 0.000 0.576 17 H N -0.824 118.403 119.070 0.262 0.000 2.489 17 H HA -0.071 4.486 4.556 0.001 0.000 0.295 17 H C 1.769 177.132 175.328 0.059 0.000 1.082 17 H CA 1.840 57.970 56.048 0.136 0.000 1.295 17 H CB -0.533 29.272 29.762 0.072 0.000 1.380 17 H HN -0.041 nan 8.280 nan 0.000 0.548 18 K N 0.025 120.177 120.400 -0.413 0.000 2.103 18 K HA -0.064 4.257 4.320 0.001 0.000 0.204 18 K C 1.271 177.732 176.600 -0.231 0.000 1.052 18 K CA 1.449 57.554 56.287 -0.303 0.000 0.945 18 K CB 0.308 32.633 32.500 -0.291 0.000 0.722 18 K HN 0.400 nan 8.250 nan 0.000 0.443 19 D N -1.275 118.927 120.400 -0.329 0.000 2.388 19 D HA 0.064 4.705 4.640 0.001 0.000 0.208 19 D C -0.551 175.192 176.300 -0.929 0.000 1.035 19 D CA 0.540 54.136 54.000 -0.673 0.000 0.875 19 D CB 0.607 40.767 40.800 -1.067 0.000 0.984 19 D HN 0.030 nan 8.370 nan 0.000 0.508 20 F N 0.211 120.141 119.950 -0.033 0.000 2.691 20 F HA 0.315 4.842 4.527 0.001 0.000 0.371 20 F C -1.929 173.873 175.800 0.003 0.000 1.159 20 F CA -2.093 55.872 58.000 -0.058 0.000 1.174 20 F CB 1.826 40.731 39.000 -0.159 0.000 1.419 20 F HN -0.264 nan 8.300 nan 0.000 0.514 21 P HA -0.186 nan 4.420 nan 0.000 0.219 21 P C 2.027 179.393 177.300 0.110 0.000 1.146 21 P CA 0.997 64.153 63.100 0.094 0.000 0.808 21 P CB 0.398 32.127 31.700 0.048 0.000 0.779 22 I N -0.245 120.385 120.570 0.100 0.000 2.657 22 I HA -0.226 3.944 4.170 0.001 0.000 0.261 22 I C 1.890 178.060 176.117 0.089 0.000 1.212 22 I CA 0.877 62.222 61.300 0.075 0.000 1.453 22 I CB -0.735 37.294 38.000 0.049 0.000 1.092 22 I HN -0.138 nan 8.210 nan 0.000 0.452 23 A N -0.272 122.632 122.820 0.139 0.000 2.076 23 A HA -0.171 4.150 4.320 0.001 0.000 0.220 23 A C 1.931 179.584 177.584 0.116 0.000 1.160 23 A CA 1.304 53.440 52.037 0.164 0.000 0.653 23 A CB -0.422 18.743 19.000 0.275 0.000 0.801 23 A HN 0.287 nan 8.150 nan 0.000 0.455 24 K N 0.514 120.969 120.400 0.092 0.000 2.469 24 K HA 0.159 4.480 4.320 0.001 0.000 0.201 24 K C 0.952 177.575 176.600 0.038 0.000 1.028 24 K CA 0.335 56.649 56.287 0.044 0.000 1.170 24 K CB -0.572 31.941 32.500 0.023 0.000 0.874 24 K HN 0.395 nan 8.250 nan 0.000 0.507 25 G N 0.845 109.674 108.800 0.048 0.000 2.716 25 G HA2 -0.033 3.928 3.960 0.001 0.000 0.251 25 G HA3 -0.033 3.928 3.960 0.001 0.000 0.251 25 G C 0.716 175.639 174.900 0.039 0.000 1.224 25 G CA -0.324 44.801 45.100 0.041 0.000 0.891 25 G HN 0.066 nan 8.290 nan 0.000 0.561 26 E N -0.359 119.864 120.200 0.038 0.000 2.285 26 E HA -0.052 4.299 4.350 0.001 0.000 0.194 26 E C 1.059 177.695 176.600 0.059 0.000 0.997 26 E CA 0.641 57.065 56.400 0.041 0.000 0.845 26 E CB 0.134 29.856 29.700 0.036 0.000 0.782 26 E HN 0.635 nan 8.360 nan 0.000 0.491 27 R N 0.529 121.070 120.500 0.068 0.000 2.754 27 R HA 0.290 4.630 4.340 0.001 0.000 0.255 27 R C -0.279 176.085 176.300 0.107 0.000 1.723 27 R CA -0.387 55.773 56.100 0.099 0.000 1.596 27 R CB 0.494 30.853 30.300 0.097 0.000 1.424 27 R HN -0.246 nan 8.270 nan 0.000 0.662 28 Q N 0.912 120.777 119.800 0.108 0.000 2.214 28 Q HA 0.518 4.859 4.340 0.001 0.000 0.251 28 Q C -0.467 175.612 176.000 0.133 0.000 0.936 28 Q CA -0.587 55.279 55.803 0.105 0.000 0.894 28 Q CB 2.349 31.137 28.738 0.082 0.000 1.252 28 Q HN 0.468 nan 8.270 nan 0.000 0.448 29 S N 1.613 117.374 115.700 0.102 0.000 2.599 29 S HA 0.624 5.095 4.470 0.001 0.000 0.294 29 S C -2.426 172.151 174.600 -0.038 0.000 1.094 29 S CA -1.141 57.073 58.200 0.023 0.000 0.931 29 S CB 2.026 65.204 63.200 -0.038 0.000 1.093 29 S HN 0.421 nan 8.310 nan 0.000 0.488 30 P HA 0.284 nan 4.420 nan 0.000 0.274 30 P C -0.683 176.476 177.300 -0.234 0.000 1.260 30 P CA -0.295 62.533 63.100 -0.454 0.000 0.793 30 P CB 0.333 31.645 31.700 -0.648 0.000 1.048 31 V N -3.897 115.847 119.914 -0.283 0.000 3.155 31 V HA 0.603 4.723 4.120 0.001 0.000 0.313 31 V C -0.578 175.404 176.094 -0.186 0.000 1.162 31 V CA -1.058 61.103 62.300 -0.231 0.000 1.048 31 V CB 1.505 33.099 31.823 -0.382 0.000 1.092 31 V HN 0.441 nan 8.190 nan 0.000 0.447 32 D N 0.250 120.553 120.400 -0.162 0.000 2.177 32 D HA 0.503 5.144 4.640 0.001 0.000 0.247 32 D C -0.619 175.552 176.300 -0.214 0.000 1.063 32 D CA -0.321 53.595 54.000 -0.140 0.000 0.867 32 D CB 1.228 41.963 40.800 -0.107 0.000 1.168 32 D HN 0.588 nan 8.370 nan 0.000 0.445 33 I N 3.106 123.517 120.570 -0.265 0.000 2.297 33 I HA 0.171 4.342 4.170 0.001 0.000 0.291 33 I C 0.024 175.937 176.117 -0.340 0.000 1.033 33 I CA -0.599 60.452 61.300 -0.414 0.000 1.253 33 I CB 0.990 38.534 38.000 -0.760 0.000 1.396 33 I HN 0.292 nan 8.210 nan 0.000 0.476 34 D N 4.253 124.502 120.400 -0.251 0.000 2.280 34 D HA 0.115 4.755 4.640 0.001 0.000 0.243 34 D C 1.297 177.461 176.300 -0.226 0.000 1.129 34 D CA -0.307 53.589 54.000 -0.174 0.000 0.848 34 D CB 1.354 42.106 40.800 -0.081 0.000 1.107 34 D HN 0.642 nan 8.370 nan 0.000 0.471 35 T N 0.607 114.957 114.554 -0.340 0.000 3.055 35 T HA -0.083 4.267 4.350 0.001 0.000 0.265 35 T C 0.785 175.287 174.700 -0.330 0.000 1.111 35 T CA 0.645 62.526 62.100 -0.364 0.000 1.118 35 T CB -0.161 68.436 68.868 -0.451 0.000 0.909 35 T HN 0.410 nan 8.240 nan 0.000 0.501 36 H N 2.235 121.319 119.070 0.023 0.000 2.508 36 H HA 0.419 4.976 4.556 0.001 0.000 0.224 36 H C 0.763 176.094 175.328 0.005 0.000 1.723 36 H CA 0.490 56.552 56.048 0.022 0.000 1.251 36 H CB -0.419 29.353 29.762 0.016 0.000 1.627 36 H HN 0.640 nan 8.280 nan 0.000 0.543 37 T N -3.237 111.337 114.554 0.034 0.000 5.061 37 T HA 0.000 4.351 4.350 0.001 0.000 0.292 37 T C 0.767 175.464 174.700 -0.005 0.000 1.334 37 T CA 0.013 62.121 62.100 0.013 0.000 0.920 37 T CB -0.838 68.026 68.868 -0.005 0.000 0.728 37 T HN 0.439 nan 8.240 nan 0.000 0.509 38 A N 1.304 124.116 122.820 -0.014 0.000 2.351 38 A HA 0.727 5.047 4.320 0.001 0.000 0.257 38 A C 0.164 177.775 177.584 0.044 0.000 1.087 38 A CA -0.254 51.795 52.037 0.020 0.000 0.798 38 A CB 0.601 19.638 19.000 0.062 0.000 1.033 38 A HN 0.454 nan 8.150 nan 0.000 0.488 39 K N 1.153 121.583 120.400 0.050 0.000 2.281 39 K HA 0.326 4.647 4.320 0.001 0.000 0.272 39 K C -1.050 175.563 176.600 0.022 0.000 1.048 39 K CA -0.353 55.955 56.287 0.034 0.000 0.898 39 K CB 0.305 32.817 32.500 0.019 0.000 1.128 39 K HN 0.575 nan 8.250 nan 0.000 0.460 40 Y N 4.146 124.392 120.300 -0.091 0.000 2.496 40 Y HA 0.138 4.689 4.550 0.001 0.000 0.334 40 Y C -0.605 175.246 175.900 -0.082 0.000 1.080 40 Y CA -0.301 57.713 58.100 -0.144 0.000 1.355 40 Y CB 0.506 38.873 38.460 -0.155 0.000 1.193 40 Y HN 0.644 nan 8.280 nan 0.000 0.523 41 D N 9.389 129.412 120.400 -0.629 0.000 2.441 41 D HA 0.221 4.861 4.640 0.001 0.000 0.231 41 D C -2.407 173.454 176.300 -0.732 0.000 1.073 41 D CA -2.201 51.494 54.000 -0.509 0.000 0.850 41 D CB 1.735 42.402 40.800 -0.221 0.000 1.062 41 D HN 0.413 nan 8.370 nan 0.000 0.524 42 P HA 0.033 nan 4.420 nan 0.000 0.299 42 P C -0.021 177.154 177.300 -0.210 0.000 1.515 42 P CA 0.213 63.027 63.100 -0.476 0.000 0.770 42 P CB -0.001 31.541 31.700 -0.264 0.000 1.614 43 S N -1.889 113.706 115.700 -0.175 0.000 2.820 43 S HA 0.136 4.607 4.470 0.001 0.000 0.265 43 S C 0.218 174.796 174.600 -0.037 0.000 1.043 43 S CA -0.313 57.839 58.200 -0.080 0.000 1.245 43 S CB 0.180 63.338 63.200 -0.069 0.000 1.187 43 S HN 0.036 nan 8.310 nan 0.000 0.673 44 L N 3.264 124.461 121.223 -0.042 0.000 2.360 44 L HA 0.354 4.695 4.340 0.001 0.000 0.276 44 L C 0.525 177.431 176.870 0.059 0.000 1.121 44 L CA 0.309 55.177 54.840 0.047 0.000 0.845 44 L CB -0.024 42.071 42.059 0.059 0.000 1.143 44 L HN 0.050 nan 8.230 nan 0.000 0.452 45 K N 4.325 124.774 120.400 0.081 0.000 2.187 45 K HA 0.204 4.524 4.320 0.001 0.000 0.247 45 K C -2.047 174.631 176.600 0.130 0.000 1.019 45 K CA -1.139 55.189 56.287 0.069 0.000 0.893 45 K CB 0.011 32.536 32.500 0.042 0.000 1.025 45 K HN 0.395 nan 8.250 nan 0.000 0.500 46 P HA 0.071 nan 4.420 nan 0.000 0.286 46 P C -0.828 176.524 177.300 0.086 0.000 1.293 46 P CA -0.289 62.878 63.100 0.112 0.000 0.770 46 P CB 0.472 32.200 31.700 0.046 0.000 1.206 47 L N 0.359 121.617 121.223 0.058 0.000 2.276 47 L HA 0.313 4.654 4.340 0.001 0.000 0.286 47 L C 0.434 177.247 176.870 -0.095 0.000 1.061 47 L CA 0.052 54.860 54.840 -0.054 0.000 0.807 47 L CB 0.967 42.982 42.059 -0.073 0.000 1.177 47 L HN 0.264 nan 8.230 nan 0.000 0.429 48 S N 3.099 118.720 115.700 -0.132 0.000 2.577 48 S HA 0.407 4.878 4.470 0.001 0.000 0.294 48 S C -0.582 173.892 174.600 -0.210 0.000 1.161 48 S CA -0.484 57.633 58.200 -0.137 0.000 1.143 48 S CB 0.622 63.764 63.200 -0.097 0.000 0.991 48 S HN 0.282 nan 8.310 nan 0.000 0.475 49 V N 4.917 124.662 119.914 -0.281 0.000 2.350 49 V HA 0.452 4.573 4.120 0.001 0.000 0.276 49 V C -0.240 175.591 176.094 -0.439 0.000 1.028 49 V CA -0.376 61.620 62.300 -0.505 0.000 0.860 49 V CB 1.572 33.054 31.823 -0.570 0.000 0.990 49 V HN 0.852 nan 8.190 nan 0.000 0.453 50 S N 5.707 121.215 115.700 -0.321 0.000 2.532 50 S HA 0.417 4.888 4.470 0.001 0.000 0.256 50 S C -0.340 174.267 174.600 0.013 0.000 1.298 50 S CA -0.449 57.669 58.200 -0.136 0.000 1.166 50 S CB 0.278 63.441 63.200 -0.061 0.000 1.022 50 S HN 0.626 nan 8.310 nan 0.000 0.480 51 Y N 1.273 121.555 120.300 -0.030 0.000 2.532 51 Y HA 0.178 4.728 4.550 0.001 0.000 0.283 51 Y C 0.212 176.101 175.900 -0.017 0.000 1.181 51 Y CA -1.834 56.246 58.100 -0.032 0.000 1.256 51 Y CB -0.508 37.928 38.460 -0.039 0.000 1.112 51 Y HN 0.482 nan 8.280 nan 0.000 0.521 52 D N 1.025 121.498 120.400 0.120 0.000 2.382 52 D HA 0.105 4.745 4.640 0.001 0.000 0.259 52 D C 0.495 176.837 176.300 0.070 0.000 1.224 52 D CA 0.239 54.280 54.000 0.069 0.000 0.894 52 D CB 1.178 41.999 40.800 0.035 0.000 1.127 52 D HN 0.089 nan 8.370 nan 0.000 0.487 53 Q N 0.463 120.302 119.800 0.066 0.000 2.461 53 Q HA -0.163 4.177 4.340 0.001 0.000 0.280 53 Q C -1.493 174.559 176.000 0.086 0.000 1.109 53 Q CA 0.606 56.448 55.803 0.066 0.000 0.912 53 Q CB -1.558 27.212 28.738 0.053 0.000 1.230 53 Q HN 0.672 nan 8.270 nan 0.000 0.500 54 A N 0.705 123.583 122.820 0.097 0.000 2.302 54 A HA 0.637 4.958 4.320 0.001 0.000 0.295 54 A C 0.048 177.782 177.584 0.249 0.000 1.235 54 A CA 0.540 52.648 52.037 0.117 0.000 0.876 54 A CB 0.655 19.657 19.000 0.003 0.000 1.133 54 A HN 0.298 nan 8.150 nan 0.000 0.533 55 T N 2.910 117.645 114.554 0.302 0.000 2.788 55 T HA 0.431 4.782 4.350 0.001 0.000 0.296 55 T C 0.572 175.385 174.700 0.188 0.000 1.009 55 T CA -0.200 62.035 62.100 0.226 0.000 0.949 55 T CB 0.576 69.521 68.868 0.128 0.000 0.946 55 T HN 0.854 nan 8.240 nan 0.000 0.453 56 S N 3.729 119.426 115.700 -0.005 0.000 2.603 56 S HA 0.532 5.003 4.470 0.001 0.000 0.268 56 S C 0.824 175.317 174.600 -0.179 0.000 1.317 56 S CA -0.836 57.117 58.200 -0.412 0.000 1.012 56 S CB 0.815 63.787 63.200 -0.380 0.000 0.926 56 S HN 0.576 nan 8.310 nan 0.000 0.539 57 L N 0.168 121.272 121.223 -0.199 0.000 2.919 57 L HA 0.404 4.744 4.340 0.001 0.000 0.169 57 L C 0.643 177.485 176.870 -0.045 0.000 1.228 57 L CA -0.370 54.417 54.840 -0.088 0.000 0.862 57 L CB -0.222 41.788 42.059 -0.081 0.000 1.313 57 L HN 0.765 nan 8.230 nan 0.000 0.526 58 R N 0.036 120.491 120.500 -0.076 0.000 2.837 58 R HA 0.669 5.010 4.340 0.001 0.000 0.271 58 R C -1.163 175.053 176.300 -0.140 0.000 0.993 58 R CA -0.512 55.553 56.100 -0.058 0.000 0.931 58 R CB 2.004 32.270 30.300 -0.057 0.000 1.206 58 R HN 0.126 nan 8.270 nan 0.000 0.474 59 I N 2.886 123.343 120.570 -0.189 0.000 2.493 59 I HA 0.607 4.778 4.170 0.001 0.000 0.298 59 I C -1.358 174.667 176.117 -0.152 0.000 0.998 59 I CA -1.411 59.715 61.300 -0.291 0.000 1.137 59 I CB 1.531 39.141 38.000 -0.650 0.000 1.310 59 I HN 0.817 nan 8.210 nan 0.000 0.445 60 L N 4.548 125.734 121.223 -0.060 0.000 2.465 60 L HA 0.640 4.980 4.340 0.001 0.000 0.257 60 L C -1.426 175.486 176.870 0.070 0.000 0.988 60 L CA -0.881 53.952 54.840 -0.012 0.000 0.827 60 L CB 1.761 43.816 42.059 -0.007 0.000 1.397 60 L HN 0.486 nan 8.230 nan 0.000 0.410 61 N N 1.754 120.491 118.700 0.061 0.000 2.419 61 N HA 0.225 4.966 4.740 0.001 0.000 0.264 61 N C -0.442 175.126 175.510 0.096 0.000 1.031 61 N CA -0.316 52.803 53.050 0.115 0.000 0.951 61 N CB 1.015 39.549 38.487 0.078 0.000 1.101 61 N HN 0.893 nan 8.380 nan 0.000 0.488 62 N N 2.690 121.465 118.700 0.125 0.000 2.214 62 N HA 0.173 4.914 4.740 0.001 0.000 0.214 62 N C 0.942 176.470 175.510 0.030 0.000 1.132 62 N CA 0.182 53.287 53.050 0.092 0.000 0.856 62 N CB 0.116 38.686 38.487 0.139 0.000 1.020 62 N HN 0.641 nan 8.380 nan 0.000 0.509 63 G N -0.086 108.730 108.800 0.027 0.000 2.179 63 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 63 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 63 G C 0.421 175.172 174.900 -0.249 0.000 0.977 63 G CA 0.621 45.666 45.100 -0.091 0.000 0.641 63 G HN 0.576 nan 8.290 nan 0.000 0.533 64 H N -1.017 118.187 119.070 0.223 0.000 3.622 64 H HA 0.610 5.167 4.556 0.001 0.000 0.259 64 H C 1.084 176.610 175.328 0.331 0.000 1.145 64 H CA 1.086 57.350 56.048 0.361 0.000 1.178 64 H CB 1.157 31.082 29.762 0.271 0.000 1.542 64 H HN 1.131 nan 8.280 nan 0.000 0.586 65 A N 0.849 123.866 122.820 0.328 0.000 2.467 65 A HA 0.481 4.802 4.320 0.001 0.000 0.301 65 A C -1.835 175.948 177.584 0.331 0.000 1.126 65 A CA -0.762 51.410 52.037 0.225 0.000 0.632 65 A CB 0.502 19.576 19.000 0.123 0.000 1.331 65 A HN 0.089 nan 8.150 nan 0.000 0.482 66 F N -0.069 120.048 119.950 0.278 0.000 2.538 66 F HA 0.843 5.371 4.527 0.001 0.000 0.325 66 F C -0.416 175.468 175.800 0.139 0.000 1.066 66 F CA -0.898 57.176 58.000 0.124 0.000 0.946 66 F CB 1.354 40.359 39.000 0.008 0.000 1.199 66 F HN 0.598 nan 8.300 nan 0.000 0.473 67 N N 0.640 119.453 118.700 0.188 0.000 2.357 67 N HA 0.684 5.424 4.740 0.001 0.000 0.284 67 N C -2.072 173.398 175.510 -0.067 0.000 1.236 67 N CA -1.085 51.994 53.050 0.049 0.000 0.774 67 N CB 2.938 41.443 38.487 0.029 0.000 1.534 67 N HN 0.454 nan 8.380 nan 0.000 0.478 68 V N 1.001 120.700 119.914 -0.357 0.000 2.487 68 V HA 0.253 4.374 4.120 0.001 0.000 0.298 68 V C -0.422 175.403 176.094 -0.448 0.000 1.028 68 V CA -0.509 61.461 62.300 -0.551 0.000 0.860 68 V CB 1.557 32.780 31.823 -1.000 0.000 0.991 68 V HN 0.662 nan 8.190 nan 0.000 0.427 69 E N 3.779 123.777 120.200 -0.337 0.000 2.216 69 E HA 0.569 4.920 4.350 0.001 0.000 0.279 69 E C -1.539 174.872 176.600 -0.315 0.000 0.997 69 E CA -0.395 55.885 56.400 -0.200 0.000 0.817 69 E CB 1.117 30.735 29.700 -0.137 0.000 1.096 69 E HN 0.464 nan 8.360 nan 0.000 0.393 70 F N 1.344 121.255 119.950 -0.065 0.000 2.575 70 F HA 0.191 4.718 4.527 0.001 0.000 0.330 70 F C 0.465 176.268 175.800 0.006 0.000 1.056 70 F CA -0.865 57.124 58.000 -0.018 0.000 0.964 70 F CB 1.285 40.272 39.000 -0.021 0.000 1.258 70 F HN 0.366 nan 8.300 nan 0.000 0.484 71 D N 2.071 122.597 120.400 0.210 0.000 2.470 71 D HA 0.021 4.662 4.640 0.001 0.000 0.226 71 D C -0.665 175.739 176.300 0.174 0.000 1.196 71 D CA -0.144 53.942 54.000 0.143 0.000 0.979 71 D CB -0.107 40.758 40.800 0.108 0.000 1.059 71 D HN 0.483 nan 8.370 nan 0.000 0.515 72 D N 1.648 122.168 120.400 0.200 0.000 2.608 72 D HA 0.048 4.689 4.640 0.001 0.000 0.224 72 D C 0.493 176.936 176.300 0.239 0.000 1.123 72 D CA -0.359 53.791 54.000 0.251 0.000 1.030 72 D CB 0.716 41.774 40.800 0.429 0.000 1.093 72 D HN -0.036 nan 8.370 nan 0.000 0.497 73 S N 0.818 116.613 115.700 0.159 0.000 2.338 73 S HA -0.000 4.471 4.470 0.001 0.000 0.197 73 S C 0.852 175.516 174.600 0.106 0.000 0.990 73 S CA 0.150 58.429 58.200 0.130 0.000 0.920 73 S CB -0.059 63.199 63.200 0.095 0.000 0.903 73 S HN 0.382 nan 8.310 nan 0.000 0.542 74 Q N 1.089 120.933 119.800 0.073 0.000 2.173 74 Q HA 0.258 4.599 4.340 0.001 0.000 0.186 74 Q C -1.163 174.857 176.000 0.033 0.000 1.018 74 Q CA -0.205 55.627 55.803 0.049 0.000 1.064 74 Q CB 0.383 29.143 28.738 0.037 0.000 1.130 74 Q HN 0.087 nan 8.270 nan 0.000 0.553 75 D N 0.966 121.371 120.400 0.008 0.000 2.688 75 D HA 0.037 4.678 4.640 0.001 0.000 0.228 75 D C 0.163 176.466 176.300 0.005 0.000 1.116 75 D CA 0.161 54.153 54.000 -0.014 0.000 1.023 75 D CB 0.112 40.890 40.800 -0.037 0.000 1.100 75 D HN 0.445 nan 8.370 nan 0.000 0.487 76 K N -0.264 120.152 120.400 0.027 0.000 2.102 76 K HA 0.238 4.559 4.320 0.001 0.000 0.206 76 K C 0.889 177.534 176.600 0.074 0.000 1.031 76 K CA -0.108 56.208 56.287 0.048 0.000 0.962 76 K CB 0.213 32.748 32.500 0.058 0.000 0.811 76 K HN 0.026 nan 8.250 nan 0.000 0.453 77 A N 2.759 125.623 122.820 0.075 0.000 2.279 77 A HA 0.492 4.813 4.320 0.001 0.000 0.306 77 A C -0.235 177.450 177.584 0.169 0.000 1.300 77 A CA -0.631 51.495 52.037 0.147 0.000 0.925 77 A CB 0.155 19.108 19.000 -0.078 0.000 1.152 77 A HN 0.313 nan 8.150 nan 0.000 0.544 78 V N 1.255 121.272 119.914 0.172 0.000 3.007 78 V HA 0.732 4.853 4.120 0.001 0.000 0.311 78 V C -0.744 175.352 176.094 0.003 0.000 1.120 78 V CA -0.995 61.356 62.300 0.086 0.000 0.980 78 V CB 1.771 33.585 31.823 -0.015 0.000 1.033 78 V HN 0.764 nan 8.190 nan 0.000 0.429 79 L N 3.174 124.349 121.223 -0.081 0.000 2.296 79 L HA 0.702 5.043 4.340 0.001 0.000 0.286 79 L C -0.281 176.495 176.870 -0.157 0.000 1.023 79 L CA -0.404 54.281 54.840 -0.258 0.000 0.812 79 L CB 1.414 43.116 42.059 -0.595 0.000 1.223 79 L HN 0.904 nan 8.230 nan 0.000 0.421 80 K N 2.767 123.077 120.400 -0.149 0.000 2.466 80 K HA 0.816 5.137 4.320 0.001 0.000 0.260 80 K C -0.228 176.307 176.600 -0.108 0.000 1.011 80 K CA -0.366 55.869 56.287 -0.087 0.000 0.871 80 K CB 2.169 34.632 32.500 -0.061 0.000 1.404 80 K HN 0.766 nan 8.250 nan 0.000 0.450 81 G N -0.057 108.700 108.800 -0.072 0.000 2.615 81 G HA2 0.154 4.115 3.960 0.001 0.000 0.218 81 G HA3 0.154 4.115 3.960 0.001 0.000 0.218 81 G C 0.339 175.188 174.900 -0.085 0.000 1.339 81 G CA -0.060 45.004 45.100 -0.060 0.000 0.884 81 G HN 1.300 nan 8.290 nan 0.000 0.559 82 G N -0.936 107.840 108.800 -0.040 0.000 2.552 82 G HA2 0.054 4.014 3.960 0.001 0.000 0.265 82 G HA3 0.054 4.014 3.960 0.001 0.000 0.265 82 G C -0.698 174.207 174.900 0.008 0.000 1.234 82 G CA 1.167 46.232 45.100 -0.058 0.000 0.944 82 G HN 1.647 nan 8.290 nan 0.000 0.568 83 P HA 0.249 nan 4.420 nan 0.000 0.258 83 P C 0.301 177.581 177.300 -0.033 0.000 1.403 83 P CA 0.351 63.449 63.100 -0.002 0.000 0.826 83 P CB -0.365 31.345 31.700 0.017 0.000 1.414 84 L N -0.528 120.661 121.223 -0.057 0.000 2.334 84 L HA 0.537 4.877 4.340 0.001 0.000 0.272 84 L C 0.438 177.340 176.870 0.052 0.000 1.020 84 L CA -0.611 54.224 54.840 -0.009 0.000 0.812 84 L CB 1.325 43.322 42.059 -0.103 0.000 1.264 84 L HN -0.227 nan 8.230 nan 0.000 0.439 85 D N 1.349 121.825 120.400 0.127 0.000 2.505 85 D HA 0.548 5.189 4.640 0.001 0.000 0.250 85 D C -0.020 176.311 176.300 0.052 0.000 1.164 85 D CA 0.388 54.429 54.000 0.069 0.000 0.870 85 D CB 2.081 42.907 40.800 0.043 0.000 1.160 85 D HN 0.756 nan 8.370 nan 0.000 0.549 86 G N 1.758 110.556 108.800 -0.004 0.000 2.434 86 G HA2 -0.137 3.824 3.960 0.001 0.000 0.671 86 G HA3 -0.137 3.824 3.960 0.001 0.000 0.671 86 G C -0.660 174.199 174.900 -0.068 0.000 1.280 86 G CA -0.932 44.109 45.100 -0.098 0.000 0.975 86 G HN 0.316 nan 8.290 nan 0.000 0.510 87 T N 1.191 115.643 114.554 -0.170 0.000 2.749 87 T HA 0.569 4.920 4.350 0.001 0.000 0.287 87 T C -0.795 173.770 174.700 -0.225 0.000 0.970 87 T CA 0.111 62.131 62.100 -0.133 0.000 0.980 87 T CB 0.697 69.475 68.868 -0.150 0.000 0.924 87 T HN 0.436 nan 8.240 nan 0.000 0.456 88 Y N 2.447 122.621 120.300 -0.211 0.000 2.326 88 Y HA 0.422 4.973 4.550 0.002 0.000 0.337 88 Y C 0.925 176.674 175.900 -0.252 0.000 1.023 88 Y CA -0.769 57.183 58.100 -0.247 0.000 1.143 88 Y CB 0.815 39.163 38.460 -0.186 0.000 1.183 88 Y HN 0.388 nan 8.280 nan 0.000 0.485 89 R N 2.710 122.969 120.500 -0.401 0.000 2.486 89 R HA 0.454 4.795 4.340 0.001 0.000 0.286 89 R C -1.239 174.953 176.300 -0.181 0.000 0.999 89 R CA -1.102 54.772 56.100 -0.378 0.000 0.993 89 R CB 0.837 30.684 30.300 -0.755 0.000 1.084 89 R HN 0.649 nan 8.270 nan 0.000 0.487 90 L N 4.801 126.009 121.223 -0.025 0.000 2.278 90 L HA 0.160 4.501 4.340 0.001 0.000 0.287 90 L C 0.472 177.347 176.870 0.008 0.000 1.072 90 L CA 0.430 55.186 54.840 -0.140 0.000 0.819 90 L CB 1.034 42.900 42.059 -0.323 0.000 1.176 90 L HN 0.801 nan 8.230 nan 0.000 0.435 91 I N 3.300 123.912 120.570 0.070 0.000 2.512 91 I HA 0.160 4.330 4.170 0.001 0.000 0.247 91 I C 0.487 176.652 176.117 0.080 0.000 1.094 91 I CA 0.910 62.269 61.300 0.098 0.000 1.427 91 I CB 0.093 38.085 38.000 -0.014 0.000 1.149 91 I HN 0.883 nan 8.210 nan 0.000 0.438 92 Q N -0.727 119.101 119.800 0.047 0.000 2.832 92 Q HA 0.381 4.722 4.340 0.001 0.000 0.322 92 Q C -1.379 174.734 176.000 0.188 0.000 0.842 92 Q CA -0.871 55.006 55.803 0.124 0.000 0.780 92 Q CB 1.431 30.166 28.738 -0.005 0.000 1.411 92 Q HN 0.094 nan 8.270 nan 0.000 0.490 93 F N -0.548 119.471 119.950 0.115 0.000 2.576 93 F HA 0.851 5.379 4.527 0.002 0.000 0.313 93 F C -0.811 174.983 175.800 -0.010 0.000 1.078 93 F CA -2.050 55.972 58.000 0.036 0.000 0.921 93 F CB 1.210 40.238 39.000 0.046 0.000 1.232 93 F HN 0.992 nan 8.300 nan 0.000 0.459 94 C N 2.940 122.391 119.300 0.251 0.000 2.397 94 C HA 0.871 5.332 4.460 0.001 0.000 0.343 94 C C -1.372 173.490 174.990 -0.213 0.000 1.188 94 C CA -0.724 58.359 59.018 0.109 0.000 1.992 94 C CB 0.538 28.506 27.740 0.380 0.000 2.358 94 C HN 0.768 nan 8.230 nan 0.000 0.518 95 F N 2.810 122.474 119.950 -0.477 0.000 2.573 95 F HA 0.477 5.005 4.527 0.001 0.000 0.316 95 F C 0.179 175.651 175.800 -0.547 0.000 1.148 95 F CA -0.324 57.387 58.000 -0.482 0.000 0.940 95 F CB 1.366 39.934 39.000 -0.721 0.000 1.214 95 F HN 0.663 nan 8.300 nan 0.000 0.448 96 H N 2.947 122.171 119.070 0.257 0.000 2.466 96 H HA 0.411 4.967 4.556 0.001 0.000 0.338 96 H C -1.078 174.454 175.328 0.341 0.000 1.091 96 H CA -0.697 55.433 56.048 0.137 0.000 1.207 96 H CB 1.554 31.402 29.762 0.144 0.000 1.466 96 H HN 0.803 nan 8.280 nan 0.000 0.493 97 W N 1.344 122.787 121.300 0.239 0.000 3.047 97 W HA 0.680 5.340 4.660 0.001 0.000 0.341 97 W C -0.582 176.097 176.519 0.267 0.000 1.225 97 W CA -1.449 56.042 57.345 0.243 0.000 1.150 97 W CB 0.500 30.142 29.460 0.304 0.000 1.470 97 W HN 0.674 nan 8.180 nan 0.000 0.578 98 G N -0.265 108.760 108.800 0.375 0.000 2.601 98 G HA2 0.424 4.384 3.960 0.001 0.000 0.317 98 G HA3 0.424 4.384 3.960 0.001 0.000 0.317 98 G C 0.200 175.285 174.900 0.308 0.000 1.246 98 G CA -0.473 44.817 45.100 0.317 0.000 1.012 98 G HN 0.879 nan 8.290 nan 0.000 0.494 99 S N -1.411 114.442 115.700 0.255 0.000 2.607 99 S HA 0.270 4.741 4.470 0.001 0.000 0.224 99 S C 0.322 175.016 174.600 0.157 0.000 0.969 99 S CA 0.303 58.619 58.200 0.194 0.000 0.927 99 S CB -0.187 63.110 63.200 0.161 0.000 0.772 99 S HN 0.309 nan 8.310 nan 0.000 0.533 100 L N 0.069 121.382 121.223 0.151 0.000 2.720 100 L HA 0.462 4.803 4.340 0.001 0.000 0.261 100 L C -0.779 176.151 176.870 0.101 0.000 1.046 100 L CA -0.246 54.658 54.840 0.107 0.000 0.886 100 L CB 1.490 43.598 42.059 0.083 0.000 1.493 100 L HN -0.222 nan 8.230 nan 0.000 0.407 101 D N 0.499 120.942 120.400 0.072 0.000 2.378 101 D HA 0.103 4.744 4.640 0.001 0.000 0.227 101 D C 1.234 177.554 176.300 0.034 0.000 1.012 101 D CA 1.124 55.162 54.000 0.064 0.000 0.905 101 D CB 0.205 41.033 40.800 0.046 0.000 0.895 101 D HN 0.647 nan 8.370 nan 0.000 0.532 102 G N -0.363 108.443 108.800 0.009 0.000 3.605 102 G HA2 0.184 4.145 3.960 0.001 0.000 0.277 102 G HA3 0.184 4.145 3.960 0.001 0.000 0.277 102 G C 0.259 175.108 174.900 -0.086 0.000 1.093 102 G CA -0.220 44.855 45.100 -0.042 0.000 0.821 102 G HN 0.106 nan 8.290 nan 0.000 0.532 103 Q N -2.353 117.393 119.800 -0.089 0.000 2.565 103 Q HA 0.586 4.927 4.340 0.001 0.000 0.294 103 Q C 0.393 176.230 176.000 -0.271 0.000 1.005 103 Q CA -0.340 55.313 55.803 -0.249 0.000 0.771 103 Q CB 2.314 30.969 28.738 -0.137 0.000 1.486 103 Q HN 0.276 nan 8.270 nan 0.000 0.422 104 G N 0.171 108.557 108.800 -0.691 0.000 2.797 104 G HA2 -0.196 3.765 3.960 0.001 0.000 0.195 104 G HA3 -0.196 3.765 3.960 0.001 0.000 0.195 104 G C -0.084 174.656 174.900 -0.266 0.000 1.026 104 G CA 0.045 44.894 45.100 -0.418 0.000 0.759 104 G HN 0.768 nan 8.290 nan 0.000 0.475 105 S N 0.678 116.264 115.700 -0.189 0.000 2.586 105 S HA 0.649 5.120 4.470 0.001 0.000 0.274 105 S C 0.814 175.401 174.600 -0.022 0.000 1.281 105 S CA 0.280 58.529 58.200 0.082 0.000 1.035 105 S CB 2.336 65.739 63.200 0.338 0.000 0.962 105 S HN 0.328 nan 8.310 nan 0.000 0.512 106 E N 1.123 121.407 120.200 0.140 0.000 2.046 106 E HA -0.060 4.291 4.350 0.001 0.000 0.190 106 E C -0.175 176.412 176.600 -0.022 0.000 0.982 106 E CA 1.008 57.458 56.400 0.084 0.000 0.800 106 E CB -0.161 29.560 29.700 0.035 0.000 0.756 106 E HN 0.761 nan 8.360 nan 0.000 0.449 107 H N 0.342 119.519 119.070 0.179 0.000 2.511 107 H HA 0.153 4.710 4.556 0.001 0.000 0.346 107 H C -0.088 175.331 175.328 0.153 0.000 1.128 107 H CA 0.107 56.243 56.048 0.147 0.000 1.342 107 H CB 1.103 31.011 29.762 0.244 0.000 1.470 107 H HN -0.028 nan 8.280 nan 0.000 0.546 108 T N -0.311 114.301 114.554 0.097 0.000 2.932 108 T HA 0.600 4.951 4.350 0.001 0.000 0.289 108 T C -0.522 174.139 174.700 -0.064 0.000 1.039 108 T CA -1.030 61.060 62.100 -0.017 0.000 1.024 108 T CB 1.374 70.196 68.868 -0.077 0.000 1.090 108 T HN 0.259 nan 8.240 nan 0.000 0.496 109 V N 2.061 121.905 119.914 -0.116 0.000 2.378 109 V HA 0.345 4.465 4.120 0.001 0.000 0.288 109 V C -0.493 175.529 176.094 -0.120 0.000 1.016 109 V CA -0.735 61.477 62.300 -0.147 0.000 0.840 109 V CB 0.753 32.526 31.823 -0.084 0.000 0.994 109 V HN 1.087 nan 8.190 nan 0.000 0.431 110 D N 4.865 125.191 120.400 -0.124 0.000 2.812 110 D HA -0.161 4.480 4.640 0.001 0.000 0.237 110 D C 1.022 177.282 176.300 -0.068 0.000 1.162 110 D CA 0.592 54.553 54.000 -0.065 0.000 0.740 110 D CB -0.334 40.470 40.800 0.007 0.000 1.000 110 D HN 0.794 nan 8.370 nan 0.000 0.416 111 K N -2.019 118.331 120.400 -0.083 0.000 3.013 111 K HA -0.294 4.027 4.320 0.001 0.000 0.275 111 K C 0.584 177.111 176.600 -0.121 0.000 1.086 111 K CA 1.497 57.733 56.287 -0.085 0.000 0.814 111 K CB -0.874 31.590 32.500 -0.060 0.000 1.212 111 K HN 0.669 nan 8.250 nan 0.000 0.468 112 K N 1.709 122.008 120.400 -0.170 0.000 2.172 112 K HA 0.202 4.523 4.320 0.001 0.000 0.276 112 K C -0.425 175.951 176.600 -0.374 0.000 1.013 112 K CA -0.484 55.640 56.287 -0.272 0.000 0.913 112 K CB 0.849 33.155 32.500 -0.323 0.000 1.055 112 K HN -0.105 nan 8.250 nan 0.000 0.461 113 K N 3.380 123.552 120.400 -0.379 0.000 2.138 113 K HA 0.223 4.544 4.320 0.001 0.000 0.263 113 K C -0.824 175.508 176.600 -0.447 0.000 0.965 113 K CA -0.716 55.365 56.287 -0.343 0.000 0.868 113 K CB 1.027 33.344 32.500 -0.305 0.000 1.083 113 K HN 0.427 nan 8.250 nan 0.000 0.443 114 Y N -0.266 119.944 120.300 -0.150 0.000 2.518 114 Y HA 0.230 4.781 4.550 0.001 0.000 0.332 114 Y C 1.448 177.346 175.900 -0.004 0.000 1.276 114 Y CA -0.256 57.806 58.100 -0.062 0.000 1.418 114 Y CB 0.750 39.202 38.460 -0.014 0.000 1.527 114 Y HN 0.724 nan 8.280 nan 0.000 0.549 115 A N -0.002 122.965 122.820 0.244 0.000 2.072 115 A HA 0.538 4.859 4.320 0.001 0.000 0.216 115 A C 0.561 178.310 177.584 0.274 0.000 1.156 115 A CA 1.174 53.327 52.037 0.194 0.000 0.701 115 A CB -0.476 18.634 19.000 0.183 0.000 0.816 115 A HN 0.691 nan 8.150 nan 0.000 0.458 116 A N -1.275 121.746 122.820 0.334 0.000 2.566 116 A HA 0.645 4.966 4.320 0.001 0.000 0.290 116 A C -1.156 176.642 177.584 0.357 0.000 1.071 116 A CA -0.280 51.995 52.037 0.397 0.000 0.658 116 A CB 0.656 19.979 19.000 0.539 0.000 1.285 116 A HN 0.205 nan 8.150 nan 0.000 0.427 117 E N -0.240 120.141 120.200 0.302 0.000 2.314 117 E HA 0.606 4.957 4.350 0.001 0.000 0.272 117 E C -1.788 174.733 176.600 -0.132 0.000 0.884 117 E CA -0.607 55.862 56.400 0.115 0.000 0.753 117 E CB 1.909 31.673 29.700 0.108 0.000 1.213 117 E HN 0.947 nan 8.360 nan 0.000 0.432 118 L N 3.470 124.479 121.223 -0.358 0.000 2.334 118 L HA 0.572 4.913 4.340 0.001 0.000 0.273 118 L C -1.724 174.864 176.870 -0.469 0.000 1.013 118 L CA -0.291 54.098 54.840 -0.752 0.000 0.816 118 L CB 1.581 43.160 42.059 -0.800 0.000 1.278 118 L HN 0.734 nan 8.230 nan 0.000 0.431 119 H N 4.315 123.254 119.070 -0.217 0.000 2.744 119 H HA 0.602 5.159 4.556 0.001 0.000 0.339 119 H C -1.281 174.038 175.328 -0.016 0.000 1.004 119 H CA -0.669 55.381 56.048 0.003 0.000 1.257 119 H CB 1.560 31.436 29.762 0.190 0.000 1.552 119 H HN 0.494 nan 8.280 nan 0.000 0.522 120 L N 3.953 125.245 121.223 0.115 0.000 2.272 120 L HA 0.360 4.701 4.340 0.001 0.000 0.289 120 L C -0.439 176.417 176.870 -0.023 0.000 1.032 120 L CA -0.644 54.238 54.840 0.070 0.000 0.810 120 L CB 1.290 43.405 42.059 0.093 0.000 1.205 120 L HN 0.355 nan 8.230 nan 0.000 0.422 121 V N 3.117 122.957 119.914 -0.123 0.000 2.370 121 V HA 0.430 4.551 4.120 0.001 0.000 0.279 121 V C -0.522 175.457 176.094 -0.192 0.000 1.029 121 V CA -0.557 61.702 62.300 -0.069 0.000 0.870 121 V CB 0.863 32.715 31.823 0.049 0.000 0.984 121 V HN 0.701 nan 8.190 nan 0.000 0.451 122 H N 3.488 122.621 119.070 0.106 0.000 2.747 122 H HA 0.679 5.235 4.556 0.001 0.000 0.371 122 H C -0.737 174.773 175.328 0.303 0.000 1.161 122 H CA -0.820 55.311 56.048 0.139 0.000 1.167 122 H CB 1.562 31.356 29.762 0.054 0.000 1.732 122 H HN 0.754 nan 8.280 nan 0.000 0.544 123 W N 0.685 122.227 121.300 0.403 0.000 2.844 123 W HA 0.417 5.078 4.660 0.001 0.000 0.340 123 W C -0.729 175.857 176.519 0.110 0.000 1.093 123 W CA -0.925 56.617 57.345 0.328 0.000 1.212 123 W CB 1.013 30.671 29.460 0.329 0.000 1.422 123 W HN 0.454 nan 8.180 nan 0.000 0.515 124 N N 3.484 122.114 118.700 -0.116 0.000 2.423 124 N HA -0.025 4.716 4.740 0.001 0.000 0.275 124 N C 0.763 176.114 175.510 -0.265 0.000 1.283 124 N CA 0.681 53.337 53.050 -0.657 0.000 0.932 124 N CB 0.604 38.777 38.487 -0.522 0.000 1.185 124 N HN 0.523 nan 8.380 nan 0.000 0.483 128 Y N 1.861 122.216 120.300 0.091 0.000 2.607 128 Y HA 0.389 4.939 4.550 0.001 0.000 0.266 128 Y C 1.593 177.552 175.900 0.099 0.000 1.178 128 Y CA -0.012 58.135 58.100 0.079 0.000 1.226 128 Y CB 0.994 39.493 38.460 0.064 0.000 1.144 128 Y HN 0.417 nan 8.280 nan 0.000 0.528 129 G N 0.880 109.827 108.800 0.246 0.000 2.300 129 G HA2 -0.349 3.612 3.960 0.001 0.000 0.267 129 G HA3 -0.349 3.612 3.960 0.001 0.000 0.267 129 G C -0.183 174.721 174.900 0.007 0.000 0.980 129 G CA 1.196 46.405 45.100 0.182 0.000 0.635 129 G HN 0.503 nan 8.290 nan 0.000 0.552 130 D N -3.453 116.781 120.400 -0.277 0.000 2.997 130 D HA 0.140 4.781 4.640 0.001 0.000 0.276 130 D C 0.233 176.079 176.300 -0.756 0.000 1.141 130 D CA -0.208 53.223 54.000 -0.948 0.000 0.727 130 D CB -0.562 39.970 40.800 -0.446 0.000 1.306 130 D HN 0.231 nan 8.370 nan 0.000 0.439 131 F N 1.236 120.504 119.950 -1.137 0.000 2.192 131 F HA 0.035 4.562 4.527 0.001 0.000 0.301 131 F C 2.136 177.774 175.800 -0.270 0.000 1.079 131 F CA 2.631 60.262 58.000 -0.614 0.000 1.303 131 F CB -0.352 38.351 39.000 -0.495 0.000 1.024 131 F HN 0.581 nan 8.300 nan 0.000 0.494 132 G N -0.701 107.974 108.800 -0.208 0.000 2.421 132 G HA2 -0.318 3.642 3.960 0.001 0.000 0.216 132 G HA3 -0.318 3.642 3.960 0.001 0.000 0.216 132 G C 1.572 176.358 174.900 -0.189 0.000 1.171 132 G CA 0.917 45.918 45.100 -0.165 0.000 0.775 132 G HN 0.320 nan 8.290 nan 0.000 0.543 133 K N 0.484 120.786 120.400 -0.164 0.000 2.374 133 K HA 0.499 4.820 4.320 0.001 0.000 0.196 133 K C 2.116 178.604 176.600 -0.186 0.000 1.023 133 K CA 0.789 56.994 56.287 -0.136 0.000 1.103 133 K CB 0.085 32.554 32.500 -0.051 0.000 0.848 133 K HN 0.160 nan 8.250 nan 0.000 0.528 134 A N 0.000 122.712 122.820 -0.181 0.000 1.943 134 A HA 0.009 4.330 4.320 0.001 0.000 0.213 134 A C 1.851 179.287 177.584 -0.247 0.000 1.181 134 A CA 0.958 52.914 52.037 -0.134 0.000 0.653 134 A CB -0.471 18.608 19.000 0.131 0.000 0.833 134 A HN 0.174 nan 8.150 nan 0.000 0.451 135 V N -0.993 118.722 119.914 -0.332 0.000 2.913 135 V HA -0.166 3.955 4.120 0.001 0.000 0.260 135 V C 1.835 177.789 176.094 -0.233 0.000 1.098 135 V CA 1.781 63.892 62.300 -0.315 0.000 1.121 135 V CB -0.965 30.598 31.823 -0.434 0.000 0.714 135 V HN 0.695 nan 8.190 nan 0.000 0.487 136 Q N 0.412 120.073 119.800 -0.232 0.000 2.322 136 Q HA 0.155 4.496 4.340 0.001 0.000 0.203 136 Q C 0.373 176.252 176.000 -0.203 0.000 0.923 136 Q CA 0.366 56.057 55.803 -0.186 0.000 0.949 136 Q CB 0.053 28.694 28.738 -0.162 0.000 1.039 136 Q HN 0.710 nan 8.270 nan 0.000 0.496 137 Q N 1.336 120.987 119.800 -0.247 0.000 2.340 137 Q HA 0.360 4.701 4.340 0.001 0.000 0.268 137 Q C -2.114 173.811 176.000 -0.126 0.000 1.031 137 Q CA -2.222 53.431 55.803 -0.251 0.000 0.804 137 Q CB 2.270 30.673 28.738 -0.557 0.000 1.286 137 Q HN -0.067 nan 8.270 nan 0.000 0.448 138 P HA -0.134 nan 4.420 nan 0.000 0.223 138 P C -0.269 177.048 177.300 0.029 0.000 1.144 138 P CA 1.164 64.256 63.100 -0.012 0.000 0.783 138 P CB 0.408 32.110 31.700 0.003 0.000 0.771 139 D N -1.375 119.067 120.400 0.071 0.000 2.670 139 D HA 0.132 4.773 4.640 0.001 0.000 0.255 139 D C 1.411 177.880 176.300 0.282 0.000 1.286 139 D CA -0.433 53.671 54.000 0.173 0.000 0.830 139 D CB -0.677 40.248 40.800 0.208 0.000 1.065 139 D HN 0.041 nan 8.370 nan 0.000 0.486 140 G N 0.151 109.054 108.800 0.172 0.000 2.539 140 G HA2 0.257 4.217 3.960 0.001 0.000 0.215 140 G HA3 0.257 4.217 3.960 0.001 0.000 0.215 140 G C 0.582 175.672 174.900 0.317 0.000 1.141 140 G CA 0.154 45.373 45.100 0.198 0.000 0.806 140 G HN 0.271 nan 8.290 nan 0.000 0.533 141 L N -0.187 121.202 121.223 0.276 0.000 2.388 141 L HA 0.779 5.120 4.340 0.001 0.000 0.264 141 L C -0.662 176.242 176.870 0.057 0.000 0.998 141 L CA -1.146 53.851 54.840 0.262 0.000 0.817 141 L CB 2.587 44.695 42.059 0.081 0.000 1.338 141 L HN -0.017 nan 8.230 nan 0.000 0.414 142 A N 1.951 124.715 122.820 -0.093 0.000 2.343 142 A HA 0.845 5.166 4.320 0.001 0.000 0.308 142 A C -1.162 176.277 177.584 -0.241 0.000 1.092 142 A CA -0.531 51.238 52.037 -0.446 0.000 0.751 142 A CB 1.741 20.160 19.000 -0.969 0.000 1.203 142 A HN 0.372 nan 8.150 nan 0.000 0.452 143 V N 3.878 123.527 119.914 -0.441 0.000 2.443 143 V HA 0.343 4.463 4.120 0.001 0.000 0.293 143 V C -0.391 175.536 176.094 -0.278 0.000 1.021 143 V CA -0.285 61.751 62.300 -0.440 0.000 0.848 143 V CB 1.366 32.482 31.823 -1.179 0.000 0.998 143 V HN 0.787 nan 8.190 nan 0.000 0.424 144 L N 4.555 125.760 121.223 -0.031 0.000 2.290 144 L HA 0.679 5.019 4.340 0.001 0.000 0.284 144 L C 0.909 177.872 176.870 0.154 0.000 1.078 144 L CA -0.020 54.840 54.840 0.034 0.000 0.815 144 L CB 1.006 43.087 42.059 0.035 0.000 1.162 144 L HN 0.743 nan 8.230 nan 0.000 0.435 145 G N 4.654 113.585 108.800 0.217 0.000 2.379 145 G HA2 0.726 4.687 3.960 0.001 0.000 0.327 145 G HA3 0.726 4.687 3.960 0.001 0.000 0.327 145 G C -0.702 174.110 174.900 -0.147 0.000 1.145 145 G CA -0.411 44.846 45.100 0.261 0.000 0.905 145 G HN 0.469 nan 8.290 nan 0.000 0.466 146 I N 1.495 121.921 120.570 -0.240 0.000 2.499 146 I HA 0.317 4.488 4.170 0.001 0.000 0.288 146 I C -0.834 175.101 176.117 -0.304 0.000 1.048 146 I CA -0.667 60.459 61.300 -0.289 0.000 1.062 146 I CB 2.165 40.087 38.000 -0.130 0.000 1.238 146 I HN 0.243 nan 8.210 nan 0.000 0.426 147 F N 5.793 125.692 119.950 -0.085 0.000 2.389 147 F HA 0.427 4.955 4.527 0.002 0.000 0.337 147 F C -0.059 175.689 175.800 -0.087 0.000 1.112 147 F CA -0.470 57.420 58.000 -0.183 0.000 1.192 147 F CB 0.619 39.225 39.000 -0.658 0.000 1.185 147 F HN 0.129 nan 8.300 nan 0.000 0.552 148 L N 2.820 124.198 121.223 0.258 0.000 2.362 148 L HA 0.452 4.793 4.340 0.001 0.000 0.275 148 L C -0.374 176.663 176.870 0.278 0.000 0.998 148 L CA -0.767 54.218 54.840 0.242 0.000 0.820 148 L CB 1.817 44.053 42.059 0.295 0.000 1.270 148 L HN 0.598 nan 8.230 nan 0.000 0.415 149 K N 1.854 122.388 120.400 0.224 0.000 2.267 149 K HA 0.785 5.106 4.320 0.001 0.000 0.246 149 K C -1.139 175.546 176.600 0.141 0.000 0.954 149 K CA -0.863 55.557 56.287 0.222 0.000 0.824 149 K CB 2.096 34.731 32.500 0.227 0.000 1.167 149 K HN 0.193 nan 8.250 nan 0.000 0.431 150 V N 2.182 122.160 119.914 0.106 0.000 2.488 150 V HA 0.478 4.599 4.120 0.001 0.000 0.277 150 V C 0.516 176.642 176.094 0.054 0.000 1.046 150 V CA 0.750 63.089 62.300 0.064 0.000 0.986 150 V CB 0.559 32.408 31.823 0.044 0.000 0.989 150 V HN 1.062 nan 8.190 nan 0.000 0.475 151 G N 3.582 112.408 108.800 0.043 0.000 2.791 151 G HA2 0.359 4.319 3.960 0.001 0.000 0.158 151 G HA3 0.359 4.319 3.960 0.001 0.000 0.158 151 G C -0.424 174.491 174.900 0.025 0.000 1.193 151 G CA -0.259 44.863 45.100 0.036 0.000 1.032 151 G HN 0.538 nan 8.290 nan 0.000 0.557 152 S N 0.040 115.756 115.700 0.026 0.000 2.600 152 S HA 0.581 5.052 4.470 0.001 0.000 0.265 152 S C 0.780 175.394 174.600 0.023 0.000 1.325 152 S CA 0.219 58.430 58.200 0.020 0.000 1.002 152 S CB 1.119 64.332 63.200 0.020 0.000 0.921 152 S HN 1.130 nan 8.310 nan 0.000 0.554 153 A N 1.276 124.106 122.820 0.017 0.000 2.366 153 A HA 0.457 4.777 4.320 0.001 0.000 0.249 153 A C 0.082 177.689 177.584 0.038 0.000 1.084 153 A CA -0.192 51.857 52.037 0.019 0.000 0.794 153 A CB 0.064 19.069 19.000 0.008 0.000 1.034 153 A HN 0.545 nan 8.150 nan 0.000 0.491 154 K N 1.779 122.211 120.400 0.054 0.000 2.268 154 K HA 0.448 4.768 4.320 0.001 0.000 0.276 154 K C -2.276 174.374 176.600 0.084 0.000 1.080 154 K CA -2.173 54.161 56.287 0.078 0.000 0.910 154 K CB 1.019 33.586 32.500 0.110 0.000 1.163 154 K HN 0.272 nan 8.250 nan 0.000 0.465 155 P HA -0.091 nan 4.420 nan 0.000 0.216 155 P C 0.931 178.301 177.300 0.117 0.000 1.150 155 P CA 1.053 64.198 63.100 0.076 0.000 0.837 155 P CB 0.284 32.017 31.700 0.055 0.000 0.786 156 G N -0.373 108.510 108.800 0.138 0.000 2.448 156 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 156 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 156 G C 1.355 176.470 174.900 0.359 0.000 1.127 156 G CA 0.307 45.528 45.100 0.203 0.000 0.766 156 G HN 0.250 nan 8.290 nan 0.000 0.552 157 L N -0.174 121.224 121.223 0.292 0.000 2.492 157 L HA 0.233 4.574 4.340 0.001 0.000 0.223 157 L C 2.631 179.632 176.870 0.218 0.000 1.132 157 L CA 0.951 55.979 54.840 0.313 0.000 0.850 157 L CB 0.008 42.212 42.059 0.241 0.000 0.966 157 L HN 0.198 nan 8.230 nan 0.000 0.454 158 Q N 0.451 120.352 119.800 0.168 0.000 2.096 158 Q HA -0.296 4.045 4.340 0.001 0.000 0.204 158 Q C 2.216 178.287 176.000 0.118 0.000 0.982 158 Q CA 2.086 57.949 55.803 0.099 0.000 0.850 158 Q CB -0.218 28.567 28.738 0.078 0.000 0.901 158 Q HN 0.468 nan 8.270 nan 0.000 0.422 159 K N -1.009 119.516 120.400 0.208 0.000 2.280 159 K HA -0.094 4.227 4.320 0.001 0.000 0.202 159 K C 1.531 178.277 176.600 0.244 0.000 1.047 159 K CA 1.163 57.587 56.287 0.229 0.000 0.942 159 K CB 0.166 32.842 32.500 0.294 0.000 0.739 159 K HN 0.155 nan 8.250 nan 0.000 0.457 160 V N 0.069 120.078 119.914 0.158 0.000 2.331 160 V HA -0.158 3.963 4.120 0.001 0.000 0.242 160 V C 2.192 178.179 176.094 -0.179 0.000 1.034 160 V CA 1.086 63.346 62.300 -0.066 0.000 1.027 160 V CB -0.096 31.716 31.823 -0.018 0.000 0.667 160 V HN 0.082 nan 8.190 nan 0.000 0.457 161 V N 0.855 120.710 119.914 -0.099 0.000 2.568 161 V HA -0.250 3.871 4.120 0.001 0.000 0.253 161 V C 2.136 178.138 176.094 -0.153 0.000 1.072 161 V CA 2.192 64.394 62.300 -0.164 0.000 1.084 161 V CB -0.643 31.076 31.823 -0.173 0.000 0.676 161 V HN 0.627 nan 8.190 nan 0.000 0.469 162 D N -1.066 119.282 120.400 -0.086 0.000 2.271 162 D HA -0.036 4.605 4.640 0.001 0.000 0.206 162 D C 1.989 178.244 176.300 -0.074 0.000 0.967 162 D CA 0.822 54.783 54.000 -0.065 0.000 0.867 162 D CB 0.255 41.046 40.800 -0.015 0.000 0.960 162 D HN 0.375 nan 8.370 nan 0.000 0.509 163 V N 1.189 121.051 119.914 -0.086 0.000 2.871 163 V HA -0.064 4.056 4.120 0.001 0.000 0.256 163 V C 2.266 178.243 176.094 -0.195 0.000 1.082 163 V CA 0.537 62.776 62.300 -0.102 0.000 1.105 163 V CB -0.288 31.503 31.823 -0.054 0.000 0.713 163 V HN 0.126 nan 8.190 nan 0.000 0.473 164 L N 1.047 122.100 121.223 -0.284 0.000 2.189 164 L HA -0.223 4.118 4.340 0.001 0.000 0.214 164 L C 2.465 179.215 176.870 -0.199 0.000 1.097 164 L CA 2.018 56.662 54.840 -0.327 0.000 0.764 164 L CB -1.042 40.785 42.059 -0.388 0.000 0.900 164 L HN 0.576 nan 8.230 nan 0.000 0.436 165 D N -0.280 120.035 120.400 -0.141 0.000 2.203 165 D HA -0.217 4.423 4.640 0.001 0.000 0.199 165 D C 1.542 177.795 176.300 -0.079 0.000 0.997 165 D CA 1.904 55.847 54.000 -0.094 0.000 0.863 165 D CB -0.224 40.533 40.800 -0.072 0.000 0.928 165 D HN 0.409 nan 8.370 nan 0.000 0.458 166 S N 0.012 115.658 115.700 -0.090 0.000 2.540 166 S HA 0.200 4.671 4.470 0.001 0.000 0.218 166 S C 1.578 176.131 174.600 -0.077 0.000 0.977 166 S CA -0.342 57.815 58.200 -0.071 0.000 0.918 166 S CB -0.037 63.127 63.200 -0.060 0.000 0.806 166 S HN 0.553 nan 8.310 nan 0.000 0.496 167 I N -1.816 118.691 120.570 -0.104 0.000 3.569 167 I HA 0.457 4.627 4.170 0.001 0.000 0.334 167 I C 1.194 177.279 176.117 -0.053 0.000 1.570 167 I CA -0.494 60.756 61.300 -0.083 0.000 1.082 167 I CB 0.270 38.195 38.000 -0.125 0.000 1.323 167 I HN -0.100 nan 8.210 nan 0.000 0.489 168 K N 1.975 122.347 120.400 -0.047 0.000 2.160 168 K HA -0.086 4.234 4.320 0.001 0.000 0.206 168 K C 0.592 177.198 176.600 0.010 0.000 1.047 168 K CA 1.881 58.154 56.287 -0.023 0.000 0.930 168 K CB 0.067 32.552 32.500 -0.024 0.000 0.720 168 K HN 0.683 nan 8.250 nan 0.000 0.450 169 T N -1.694 112.867 114.554 0.012 0.000 2.912 169 T HA 0.187 4.538 4.350 0.001 0.000 0.288 169 T C -0.643 174.075 174.700 0.031 0.000 1.030 169 T CA -1.087 61.029 62.100 0.027 0.000 1.020 169 T CB 1.815 70.693 68.868 0.017 0.000 1.056 169 T HN 0.023 nan 8.240 nan 0.000 0.480 170 K N 0.921 121.345 120.400 0.040 0.000 2.264 170 K HA 0.128 4.449 4.320 0.001 0.000 0.262 170 K C 1.182 177.788 176.600 0.011 0.000 1.247 170 K CA 1.298 57.599 56.287 0.025 0.000 1.248 170 K CB -1.152 31.348 32.500 0.001 0.000 0.825 170 K HN 1.122 nan 8.250 nan 0.000 0.468 171 G N 3.149 111.958 108.800 0.015 0.000 2.421 171 G HA2 -0.159 3.801 3.960 0.001 0.000 0.188 171 G HA3 -0.159 3.801 3.960 0.001 0.000 0.188 171 G C -0.412 174.490 174.900 0.003 0.000 1.001 171 G CA -0.577 44.528 45.100 0.007 0.000 0.693 171 G HN 0.469 nan 8.290 nan 0.000 0.479 172 K N 1.089 121.489 120.400 -0.000 0.000 2.168 172 K HA 0.765 5.086 4.320 0.001 0.000 0.258 172 K C -0.117 176.471 176.600 -0.019 0.000 1.010 172 K CA -0.097 56.183 56.287 -0.012 0.000 0.929 172 K CB 1.310 33.799 32.500 -0.018 0.000 0.998 172 K HN 0.132 nan 8.250 nan 0.000 0.479 173 S N -0.152 115.532 115.700 -0.026 0.000 2.538 173 S HA 0.678 5.148 4.470 0.001 0.000 0.288 173 S C -1.240 173.334 174.600 -0.043 0.000 1.108 173 S CA -0.714 57.463 58.200 -0.038 0.000 0.971 173 S CB 1.615 64.798 63.200 -0.028 0.000 1.041 173 S HN 0.604 nan 8.310 nan 0.000 0.483 174 A N 2.531 125.313 122.820 -0.063 0.000 2.324 174 A HA 0.655 4.976 4.320 0.001 0.000 0.330 174 A C -0.606 176.973 177.584 -0.008 0.000 1.165 174 A CA -0.636 51.375 52.037 -0.042 0.000 0.813 174 A CB 0.507 19.462 19.000 -0.075 0.000 1.197 174 A HN 0.698 nan 8.150 nan 0.000 0.484 175 D N 0.165 120.578 120.400 0.022 0.000 2.382 175 D HA 0.455 5.096 4.640 0.001 0.000 0.245 175 D C -1.145 175.237 176.300 0.137 0.000 1.120 175 D CA 1.262 55.289 54.000 0.044 0.000 0.890 175 D CB 0.330 41.144 40.800 0.023 0.000 1.201 175 D HN 0.323 nan 8.370 nan 0.000 0.433 176 F N 1.880 121.776 119.950 -0.090 0.000 3.483 176 F HA 0.200 4.728 4.527 0.001 0.000 0.393 176 F C -1.056 174.690 175.800 -0.090 0.000 1.240 176 F CA -0.292 57.652 58.000 -0.093 0.000 1.320 176 F CB 0.672 39.584 39.000 -0.146 0.000 1.965 176 F HN 0.144 nan 8.300 nan 0.000 0.715 177 T N 3.318 117.798 114.554 -0.122 0.000 2.952 177 T HA 0.337 4.688 4.350 0.001 0.000 0.286 177 T C -0.123 174.476 174.700 -0.168 0.000 1.024 177 T CA -0.743 61.291 62.100 -0.110 0.000 1.029 177 T CB 1.357 70.193 68.868 -0.054 0.000 1.094 177 T HN 0.590 nan 8.240 nan 0.000 0.515 178 N N 0.442 119.094 118.700 -0.080 0.000 2.714 178 N HA -0.178 4.562 4.740 0.001 0.000 0.253 178 N C -1.318 174.156 175.510 -0.061 0.000 1.024 178 N CA 0.060 53.078 53.050 -0.054 0.000 0.726 178 N CB -0.931 37.521 38.487 -0.058 0.000 0.908 178 N HN 0.449 nan 8.380 nan 0.000 0.542 179 F N 1.165 121.006 119.950 -0.182 0.000 2.469 179 F HA 0.430 4.958 4.527 0.001 0.000 0.332 179 F C -0.052 175.824 175.800 0.126 0.000 1.103 179 F CA -1.191 56.749 58.000 -0.100 0.000 0.979 179 F CB 1.351 40.269 39.000 -0.137 0.000 1.137 179 F HN -0.037 nan 8.300 nan 0.000 0.463 180 D N 7.919 127.847 120.400 -0.787 0.000 2.412 180 D HA 0.362 5.003 4.640 0.001 0.000 0.224 180 D C -1.686 174.235 176.300 -0.631 0.000 1.093 180 D CA -2.109 51.609 54.000 -0.470 0.000 0.850 180 D CB 1.532 42.178 40.800 -0.257 0.000 1.046 180 D HN 0.264 nan 8.370 nan 0.000 0.507 181 P HA -0.141 nan 4.420 nan 0.000 0.225 181 P C 0.910 178.254 177.300 0.073 0.000 1.148 181 P CA 0.617 63.724 63.100 0.012 0.000 0.779 181 P CB 0.319 31.939 31.700 -0.133 0.000 0.780 182 R N -0.273 120.270 120.500 0.071 0.000 2.189 182 R HA 0.021 4.361 4.340 0.001 0.000 0.223 182 R C 2.305 178.633 176.300 0.047 0.000 1.092 182 R CA 1.168 57.336 56.100 0.112 0.000 0.989 182 R CB -0.839 29.510 30.300 0.081 0.000 0.876 182 R HN 0.216 nan 8.270 nan 0.000 0.457 183 G N 0.075 108.868 108.800 -0.013 0.000 3.124 183 G HA2 0.034 3.995 3.960 0.001 0.000 0.212 183 G HA3 0.034 3.995 3.960 0.001 0.000 0.212 183 G C 0.933 175.901 174.900 0.114 0.000 1.181 183 G CA -0.059 45.057 45.100 0.028 0.000 0.803 183 G HN 0.156 nan 8.290 nan 0.000 0.529 184 L N -0.380 120.924 121.223 0.135 0.000 2.858 184 L HA 0.432 4.772 4.340 0.001 0.000 0.251 184 L C 0.401 177.333 176.870 0.103 0.000 1.149 184 L CA -0.057 54.882 54.840 0.165 0.000 0.955 184 L CB 0.336 42.511 42.059 0.194 0.000 1.289 184 L HN 0.055 nan 8.230 nan 0.000 0.542 185 L N 1.340 122.615 121.223 0.086 0.000 2.352 185 L HA 0.472 4.813 4.340 0.001 0.000 0.269 185 L C -1.986 174.908 176.870 0.040 0.000 1.034 185 L CA -1.746 53.130 54.840 0.061 0.000 0.806 185 L CB 1.479 43.576 42.059 0.065 0.000 1.244 185 L HN -0.181 nan 8.230 nan 0.000 0.447 186 P HA 0.089 nan 4.420 nan 0.000 0.276 186 P C 0.063 177.361 177.300 -0.004 0.000 1.252 186 P CA -0.386 62.719 63.100 0.009 0.000 0.802 186 P CB 1.233 32.931 31.700 -0.002 0.000 1.035 187 E N 0.299 120.495 120.200 -0.008 0.000 2.065 187 E HA -0.146 4.205 4.350 0.001 0.000 0.201 187 E C 0.716 177.297 176.600 -0.031 0.000 1.016 187 E CA 1.299 57.688 56.400 -0.017 0.000 0.818 187 E CB -0.111 29.577 29.700 -0.019 0.000 0.749 187 E HN 0.434 nan 8.360 nan 0.000 0.453 188 S N -1.028 114.644 115.700 -0.047 0.000 2.565 188 S HA 0.281 4.752 4.470 0.001 0.000 0.290 188 S C -0.083 174.481 174.600 -0.059 0.000 1.150 188 S CA -0.733 57.428 58.200 -0.066 0.000 1.058 188 S CB 1.155 64.290 63.200 -0.109 0.000 1.032 188 S HN 0.141 nan 8.310 nan 0.000 0.510 189 L N 3.453 124.651 121.223 -0.041 0.000 2.818 189 L HA 0.415 4.756 4.340 0.001 0.000 0.243 189 L C 0.202 177.105 176.870 0.056 0.000 1.185 189 L CA 0.093 54.938 54.840 0.009 0.000 0.988 189 L CB -0.164 41.905 42.059 0.017 0.000 1.292 189 L HN 0.616 nan 8.230 nan 0.000 0.519 190 D N 0.376 120.726 120.400 -0.083 0.000 2.364 190 D HA 0.211 4.851 4.640 0.001 0.000 0.236 190 D C -0.305 175.940 176.300 -0.092 0.000 1.221 190 D CA 0.703 54.601 54.000 -0.170 0.000 0.891 190 D CB 0.707 41.271 40.800 -0.393 0.000 1.190 190 D HN 0.157 nan 8.370 nan 0.000 0.449 191 Y N -3.201 117.076 120.300 -0.038 0.000 2.779 191 Y HA 0.513 5.064 4.550 0.002 0.000 0.340 191 Y C -1.893 174.012 175.900 0.009 0.000 1.252 191 Y CA -1.494 56.577 58.100 -0.047 0.000 1.072 191 Y CB 0.878 39.350 38.460 0.020 0.000 1.343 191 Y HN 0.281 nan 8.280 nan 0.000 0.450 192 W N 0.861 122.469 121.300 0.512 0.000 2.736 192 W HA 0.630 5.291 4.660 0.001 0.000 0.335 192 W C -0.816 175.955 176.519 0.419 0.000 1.059 192 W CA -0.752 56.810 57.345 0.362 0.000 1.226 192 W CB 2.448 32.067 29.460 0.264 0.000 1.416 192 W HN 0.734 nan 8.180 nan 0.000 0.505 193 T N 3.062 117.971 114.554 0.593 0.000 2.893 193 T HA 0.681 5.031 4.350 0.001 0.000 0.293 193 T C -1.651 173.313 174.700 0.439 0.000 1.027 193 T CA -0.202 62.165 62.100 0.446 0.000 0.988 193 T CB 1.319 70.378 68.868 0.319 0.000 1.043 193 T HN 0.282 nan 8.240 nan 0.000 0.461 194 Y N 2.344 122.771 120.300 0.212 0.000 2.581 194 Y HA 0.787 5.338 4.550 0.002 0.000 0.337 194 Y C -3.250 172.767 175.900 0.195 0.000 1.108 194 Y CA -2.938 55.261 58.100 0.164 0.000 1.033 194 Y CB 0.673 39.207 38.460 0.123 0.000 1.318 194 Y HN 0.376 nan 8.280 nan 0.000 0.459 195 P HA 0.539 nan 4.420 nan 0.000 0.279 195 P C -0.420 176.824 177.300 -0.092 0.000 1.239 195 P CA 0.342 63.430 63.100 -0.020 0.000 0.789 195 P CB 2.075 33.807 31.700 0.052 0.000 0.933 196 G N 1.086 109.866 108.800 -0.032 0.000 2.731 196 G HA2 0.544 4.504 3.960 0.001 0.000 0.309 196 G HA3 0.544 4.504 3.960 0.001 0.000 0.309 196 G C -0.730 174.266 174.900 0.159 0.000 1.273 196 G CA -0.386 44.747 45.100 0.054 0.000 0.798 196 G HN 0.610 nan 8.290 nan 0.000 0.509 197 S N -1.393 114.431 115.700 0.208 0.000 2.718 197 S HA 0.767 5.238 4.470 0.001 0.000 0.292 197 S C 0.072 174.826 174.600 0.256 0.000 1.125 197 S CA -0.713 57.583 58.200 0.160 0.000 1.013 197 S CB 0.896 64.151 63.200 0.093 0.000 1.192 197 S HN 0.568 nan 8.310 nan 0.000 0.535 198 L N 0.925 122.210 121.223 0.102 0.000 2.418 198 L HA 0.299 4.640 4.340 0.001 0.000 0.265 198 L C 1.728 178.655 176.870 0.095 0.000 1.143 198 L CA -0.108 54.788 54.840 0.093 0.000 0.809 198 L CB 1.212 43.246 42.059 -0.042 0.000 1.124 198 L HN 1.095 nan 8.230 nan 0.000 0.456 199 T N -3.639 110.996 114.554 0.136 0.000 3.057 199 T HA 0.033 4.384 4.350 0.001 0.000 0.254 199 T C 0.820 175.523 174.700 0.005 0.000 1.094 199 T CA 0.013 62.184 62.100 0.119 0.000 1.088 199 T CB 0.082 69.045 68.868 0.158 0.000 0.934 199 T HN 0.460 nan 8.240 nan 0.000 0.497 200 T N 3.396 117.850 114.554 -0.168 0.000 2.907 200 T HA 0.457 4.808 4.350 0.001 0.000 0.284 200 T C -2.766 171.338 174.700 -0.993 0.000 1.004 200 T CA -1.643 60.077 62.100 -0.634 0.000 1.063 200 T CB 1.209 69.938 68.868 -0.232 0.000 0.992 200 T HN -0.026 nan 8.240 nan 0.000 0.483 201 P HA 0.001 nan 4.420 nan 0.000 0.259 201 P C -2.002 174.615 177.300 -1.138 0.000 1.155 201 P CA -0.604 61.385 63.100 -1.851 0.000 0.759 201 P CB 0.177 30.134 31.700 -2.906 0.000 0.753 202 P HA 0.063 nan 4.420 nan 0.000 0.236 202 P C 0.179 177.190 177.300 -0.481 0.000 1.177 202 P CA 0.335 63.011 63.100 -0.707 0.000 0.773 202 P CB 0.070 31.566 31.700 -0.340 0.000 0.878 203 L N -3.331 117.638 121.223 -0.423 0.000 3.938 203 L HA -0.187 4.154 4.340 0.001 0.000 0.405 203 L C -0.179 176.625 176.870 -0.110 0.000 1.202 203 L CA -0.126 54.570 54.840 -0.239 0.000 0.920 203 L CB -2.354 39.584 42.059 -0.202 0.000 2.054 203 L HN 0.066 nan 8.230 nan 0.000 0.815 204 L N 1.134 122.282 121.223 -0.125 0.000 2.410 204 L HA 0.084 4.424 4.340 0.001 0.000 0.273 204 L C 1.230 178.074 176.870 -0.044 0.000 1.152 204 L CA 0.234 55.023 54.840 -0.084 0.000 0.855 204 L CB 0.416 42.405 42.059 -0.117 0.000 1.129 204 L HN 0.143 nan 8.230 nan 0.000 0.463 205 E N 3.350 123.536 120.200 -0.023 0.000 1.852 205 E HA 0.054 4.405 4.350 0.001 0.000 0.276 205 E C 0.229 176.820 176.600 -0.016 0.000 1.163 205 E CA -0.174 56.228 56.400 0.003 0.000 1.117 205 E CB 0.067 29.775 29.700 0.014 0.000 1.124 205 E HN 0.730 nan 8.360 nan 0.000 0.458 206 C N -1.060 118.222 119.300 -0.030 0.000 3.772 206 C HA 0.343 4.803 4.460 0.001 0.000 0.293 206 C C 0.420 175.384 174.990 -0.042 0.000 1.659 206 C CA -0.629 58.361 59.018 -0.046 0.000 1.810 206 C CB -0.861 26.825 27.740 -0.091 0.000 3.059 206 C HN 0.196 nan 8.230 nan 0.000 0.617 207 V N 2.028 121.905 119.914 -0.062 0.000 2.398 207 V HA 0.468 4.589 4.120 0.001 0.000 0.286 207 V C 0.110 176.105 176.094 -0.165 0.000 1.026 207 V CA 0.354 62.544 62.300 -0.183 0.000 0.868 207 V CB 1.582 33.168 31.823 -0.395 0.000 0.982 207 V HN 0.400 nan 8.190 nan 0.000 0.443 208 T N 4.837 119.263 114.554 -0.214 0.000 2.738 208 T HA 0.305 4.656 4.350 0.001 0.000 0.298 208 T C -0.531 174.026 174.700 -0.239 0.000 0.962 208 T CA -0.005 61.995 62.100 -0.166 0.000 0.972 208 T CB 0.012 68.784 68.868 -0.160 0.000 0.928 208 T HN 0.572 nan 8.240 nan 0.000 0.474 209 W N 3.697 124.825 121.300 -0.286 0.000 2.316 209 W HA 0.578 5.239 4.660 0.002 0.000 0.321 209 W C -0.227 176.221 176.519 -0.119 0.000 1.203 209 W CA -0.724 56.480 57.345 -0.235 0.000 1.214 209 W CB 0.610 29.853 29.460 -0.363 0.000 1.169 209 W HN 0.438 nan 8.180 nan 0.000 0.561 210 I N 4.214 124.874 120.570 0.150 0.000 2.448 210 I HA 0.230 4.401 4.170 0.001 0.000 0.281 210 I C -0.668 175.555 176.117 0.177 0.000 1.027 210 I CA -0.652 60.689 61.300 0.068 0.000 1.111 210 I CB 0.899 38.732 38.000 -0.278 0.000 1.236 210 I HN -0.060 nan 8.210 nan 0.000 0.452 211 V N 6.385 126.477 119.914 0.296 0.000 2.483 211 V HA 0.461 4.582 4.120 0.001 0.000 0.295 211 V C -0.037 176.225 176.094 0.280 0.000 1.035 211 V CA -0.801 61.620 62.300 0.202 0.000 0.896 211 V CB 1.657 33.601 31.823 0.202 0.000 0.986 211 V HN 0.330 nan 8.190 nan 0.000 0.447 212 L N 3.693 124.965 121.223 0.081 0.000 2.334 212 L HA 0.448 4.788 4.340 0.001 0.000 0.277 212 L C 1.259 178.189 176.870 0.101 0.000 1.075 212 L CA 0.333 55.200 54.840 0.045 0.000 0.804 212 L CB 0.998 43.045 42.059 -0.019 0.000 1.174 212 L HN 0.738 nan 8.230 nan 0.000 0.438 213 K N 1.431 121.773 120.400 -0.096 0.000 2.202 213 K HA 0.051 4.371 4.320 0.001 0.000 0.201 213 K C 0.391 176.961 176.600 -0.050 0.000 1.051 213 K CA 0.310 56.495 56.287 -0.169 0.000 0.977 213 K CB 0.348 32.358 32.500 -0.815 0.000 0.792 213 K HN 0.699 nan 8.250 nan 0.000 0.469 214 E N 2.861 123.005 120.200 -0.093 0.000 2.194 214 E HA 0.149 4.500 4.350 0.001 0.000 0.284 214 E C -2.275 174.339 176.600 0.025 0.000 1.035 214 E CA -2.518 53.858 56.400 -0.040 0.000 0.836 214 E CB 0.983 30.642 29.700 -0.069 0.000 1.070 214 E HN 0.101 nan 8.360 nan 0.000 0.401 215 P HA 0.113 nan 4.420 nan 0.000 0.282 215 P C -0.295 177.038 177.300 0.054 0.000 1.286 215 P CA -0.092 63.040 63.100 0.052 0.000 0.777 215 P CB 0.527 32.224 31.700 -0.005 0.000 1.184 216 I N -3.378 117.237 120.570 0.076 0.000 2.569 216 I HA 0.420 4.591 4.170 0.001 0.000 0.296 216 I C -0.247 175.932 176.117 0.104 0.000 1.028 216 I CA -0.896 60.454 61.300 0.083 0.000 1.082 216 I CB 1.885 39.941 38.000 0.093 0.000 1.264 216 I HN -0.009 nan 8.210 nan 0.000 0.429 217 S N 4.541 120.295 115.700 0.089 0.000 2.474 217 S HA 0.500 4.971 4.470 0.001 0.000 0.276 217 S C -0.034 174.614 174.600 0.080 0.000 1.227 217 S CA -0.675 57.575 58.200 0.083 0.000 1.050 217 S CB 1.040 64.278 63.200 0.062 0.000 0.939 217 S HN 0.591 nan 8.310 nan 0.000 0.490 218 V N 1.528 121.488 119.914 0.077 0.000 2.769 218 V HA 0.842 4.963 4.120 0.001 0.000 0.312 218 V C 0.051 176.153 176.094 0.013 0.000 1.061 218 V CA -1.106 61.223 62.300 0.048 0.000 0.931 218 V CB 1.722 33.582 31.823 0.061 0.000 1.010 218 V HN 0.786 nan 8.190 nan 0.000 0.433 219 S N 2.458 118.148 115.700 -0.017 0.000 2.584 219 S HA 0.278 4.748 4.470 0.001 0.000 0.273 219 S C 1.054 175.621 174.600 -0.055 0.000 1.311 219 S CA 0.159 58.344 58.200 -0.025 0.000 1.034 219 S CB 1.199 64.381 63.200 -0.029 0.000 0.939 219 S HN 0.971 nan 8.310 nan 0.000 0.513 220 S N 1.379 117.053 115.700 -0.043 0.000 2.462 220 S HA -0.135 4.336 4.470 0.001 0.000 0.243 220 S C 1.620 176.159 174.600 -0.101 0.000 1.003 220 S CA 1.438 59.601 58.200 -0.062 0.000 0.970 220 S CB -0.488 62.692 63.200 -0.034 0.000 0.762 220 S HN 0.852 nan 8.310 nan 0.000 0.510 221 E N 0.962 121.103 120.200 -0.098 0.000 2.152 221 E HA -0.147 4.204 4.350 0.001 0.000 0.192 221 E C 2.087 178.571 176.600 -0.192 0.000 0.983 221 E CA 0.783 57.113 56.400 -0.117 0.000 0.818 221 E CB -0.168 29.480 29.700 -0.087 0.000 0.758 221 E HN 0.607 nan 8.360 nan 0.000 0.467 222 Q N 0.596 120.265 119.800 -0.219 0.000 2.096 222 Q HA -0.046 4.295 4.340 0.001 0.000 0.197 222 Q C 2.407 178.022 176.000 -0.642 0.000 0.964 222 Q CA 0.699 56.294 55.803 -0.347 0.000 0.838 222 Q CB 0.047 28.639 28.738 -0.243 0.000 0.906 222 Q HN 0.093 nan 8.270 nan 0.000 0.444 223 V N 1.167 120.780 119.914 -0.502 0.000 2.343 223 V HA -0.235 3.885 4.120 0.001 0.000 0.247 223 V C 2.071 177.876 176.094 -0.482 0.000 1.051 223 V CA 1.422 63.364 62.300 -0.596 0.000 1.036 223 V CB -0.290 31.422 31.823 -0.186 0.000 0.654 223 V HN 0.347 nan 8.190 nan 0.000 0.451 224 L N -0.331 120.724 121.223 -0.279 0.000 2.129 224 L HA -0.225 4.116 4.340 0.001 0.000 0.212 224 L C 2.645 179.380 176.870 -0.225 0.000 1.087 224 L CA 1.473 56.204 54.840 -0.182 0.000 0.757 224 L CB -0.617 41.368 42.059 -0.122 0.000 0.896 224 L HN 0.254 nan 8.230 nan 0.000 0.434 225 K N -0.516 119.676 120.400 -0.347 0.000 2.148 225 K HA -0.109 4.212 4.320 0.001 0.000 0.204 225 K C 1.974 178.435 176.600 -0.231 0.000 1.050 225 K CA 1.216 57.334 56.287 -0.282 0.000 0.942 225 K CB -0.329 31.984 32.500 -0.312 0.000 0.724 225 K HN 0.211 nan 8.250 nan 0.000 0.446 226 F N 1.217 120.896 119.950 -0.453 0.000 2.269 226 F HA -0.077 4.451 4.527 0.001 0.000 0.301 226 F C 1.983 177.467 175.800 -0.528 0.000 1.082 226 F CA 0.841 58.362 58.000 -0.799 0.000 1.360 226 F CB -0.597 37.547 39.000 -1.426 0.000 1.041 226 F HN -0.006 nan 8.300 nan 0.000 0.512 227 R N 0.055 120.519 120.500 -0.061 0.000 2.297 227 R HA 0.013 4.354 4.340 0.001 0.000 0.197 227 R C 1.610 177.948 176.300 0.064 0.000 0.943 227 R CA 0.222 56.393 56.100 0.118 0.000 1.038 227 R CB -0.062 30.305 30.300 0.111 0.000 0.957 227 R HN 0.240 nan 8.270 nan 0.000 0.484 228 K N 0.278 120.676 120.400 -0.004 0.000 2.418 228 K HA 0.106 4.427 4.320 0.001 0.000 0.195 228 K C 0.446 177.052 176.600 0.010 0.000 1.035 228 K CA 0.258 56.542 56.287 -0.005 0.000 1.003 228 K CB 0.283 32.758 32.500 -0.042 0.000 0.793 228 K HN 0.071 nan 8.250 nan 0.000 0.494 229 L N 1.477 122.720 121.223 0.033 0.000 2.472 229 L HA 0.085 4.425 4.340 0.001 0.000 0.260 229 L C -0.117 176.783 176.870 0.050 0.000 1.209 229 L CA -0.074 54.796 54.840 0.050 0.000 0.817 229 L CB 0.468 42.593 42.059 0.111 0.000 1.106 229 L HN 0.172 nan 8.230 nan 0.000 0.479 230 N N -0.037 118.689 118.700 0.044 0.000 2.284 230 N HA 0.267 5.008 4.740 0.001 0.000 0.300 230 N C -0.011 175.557 175.510 0.097 0.000 1.047 230 N CA -0.762 52.314 53.050 0.042 0.000 0.821 230 N CB 1.736 40.259 38.487 0.060 0.000 1.337 230 N HN 0.342 nan 8.380 nan 0.000 0.482 231 F N 1.054 121.035 119.950 0.053 0.000 2.134 231 F HA -0.105 4.423 4.527 0.001 0.000 0.299 231 F C 1.649 177.424 175.800 -0.042 0.000 1.097 231 F CA 0.606 58.603 58.000 -0.004 0.000 1.264 231 F CB -0.386 38.615 39.000 0.001 0.000 1.001 231 F HN 0.538 nan 8.300 nan 0.000 0.479 232 N N 0.758 119.571 118.700 0.187 0.000 2.482 232 N HA 0.161 4.902 4.740 0.001 0.000 0.260 232 N C 0.419 175.958 175.510 0.047 0.000 1.236 232 N CA 0.456 53.557 53.050 0.084 0.000 0.938 232 N CB 0.965 39.497 38.487 0.075 0.000 1.128 232 N HN 0.121 nan 8.380 nan 0.000 0.448 233 G N -0.171 108.640 108.800 0.018 0.000 2.547 233 G HA2 0.133 4.093 3.960 0.001 0.000 0.291 233 G HA3 0.133 4.093 3.960 0.001 0.000 0.291 233 G C -0.509 174.398 174.900 0.011 0.000 1.211 233 G CA -0.633 44.472 45.100 0.009 0.000 0.950 233 G HN 0.774 nan 8.290 nan 0.000 0.504 234 E N -0.498 119.706 120.200 0.006 0.000 2.652 234 E HA 0.284 4.635 4.350 0.001 0.000 0.255 234 E C 1.342 177.945 176.600 0.005 0.000 0.952 234 E CA 1.629 58.032 56.400 0.005 0.000 0.947 234 E CB -0.181 29.520 29.700 0.001 0.000 0.912 234 E HN 0.992 nan 8.360 nan 0.000 0.489 235 G N 3.987 112.791 108.800 0.006 0.000 4.686 235 G HA2 -0.312 3.649 3.960 0.001 0.000 0.235 235 G HA3 -0.312 3.649 3.960 0.001 0.000 0.235 235 G C -0.176 174.729 174.900 0.009 0.000 1.589 235 G CA -0.036 45.067 45.100 0.005 0.000 1.172 235 G HN 0.773 nan 8.290 nan 0.000 0.660 236 E N 3.686 123.891 120.200 0.009 0.000 2.485 236 E HA 0.235 4.586 4.350 0.001 0.000 0.266 236 E C -2.168 174.443 176.600 0.019 0.000 1.090 236 E CA -0.299 56.108 56.400 0.011 0.000 0.987 236 E CB -0.234 29.471 29.700 0.009 0.000 0.974 236 E HN 0.448 nan 8.360 nan 0.000 0.455 237 P HA -0.088 nan 4.420 nan 0.000 0.265 237 P C -0.190 177.135 177.300 0.041 0.000 1.187 237 P CA 0.427 63.544 63.100 0.028 0.000 0.766 237 P CB 0.371 32.087 31.700 0.026 0.000 0.820 238 E N 2.483 122.708 120.200 0.042 0.000 2.406 238 E HA -0.074 4.277 4.350 0.001 0.000 0.247 238 E C -0.400 176.245 176.600 0.075 0.000 1.160 238 E CA 0.374 56.806 56.400 0.053 0.000 0.950 238 E CB -0.079 29.646 29.700 0.042 0.000 0.993 238 E HN 0.335 nan 8.360 nan 0.000 0.472 239 E N 4.672 124.937 120.200 0.108 0.000 2.073 239 E HA 0.123 4.474 4.350 0.001 0.000 0.269 239 E C -0.597 176.096 176.600 0.155 0.000 0.917 239 E CA -0.824 55.675 56.400 0.165 0.000 0.757 239 E CB 0.803 30.643 29.700 0.234 0.000 1.111 239 E HN 0.377 nan 8.360 nan 0.000 0.410 240 L N 3.507 124.787 121.223 0.094 0.000 2.490 240 L HA 0.087 4.428 4.340 0.001 0.000 0.274 240 L C 0.247 177.016 176.870 -0.169 0.000 1.201 240 L CA 0.859 55.708 54.840 0.015 0.000 0.869 240 L CB 0.549 42.632 42.059 0.041 0.000 1.123 240 L HN 0.707 nan 8.230 nan 0.000 0.484 241 M N 6.386 125.789 119.600 -0.328 0.000 2.319 241 M HA 0.392 4.873 4.480 0.001 0.000 0.343 241 M C -0.909 175.168 176.300 -0.372 0.000 1.364 241 M CA -0.372 54.394 55.300 -0.890 0.000 1.292 241 M CB 0.030 32.338 32.600 -0.488 0.000 1.432 241 M HN 0.408 nan 8.290 nan 0.000 0.448 242 V N 1.038 120.673 119.914 -0.464 0.000 3.147 242 V HA 0.552 4.673 4.120 0.001 0.000 0.306 242 V C -0.616 175.396 176.094 -0.137 0.000 1.209 242 V CA -1.036 61.177 62.300 -0.144 0.000 1.023 242 V CB 1.933 33.810 31.823 0.091 0.000 1.059 242 V HN 0.761 nan 8.190 nan 0.000 0.435 243 D N 2.573 122.953 120.400 -0.034 0.000 2.828 243 D HA -0.139 4.502 4.640 0.001 0.000 0.241 243 D C -0.028 176.122 176.300 -0.251 0.000 1.142 243 D CA 1.299 55.369 54.000 0.117 0.000 0.755 243 D CB -0.762 40.108 40.800 0.116 0.000 1.014 243 D HN 1.050 nan 8.370 nan 0.000 0.420 244 N N 0.791 119.257 118.700 -0.389 0.000 3.131 244 N HA 0.157 4.898 4.740 0.001 0.000 0.312 244 N C -0.267 174.998 175.510 -0.409 0.000 1.433 244 N CA -0.631 51.880 53.050 -0.899 0.000 1.141 244 N CB -0.262 37.801 38.487 -0.706 0.000 1.431 244 N HN 0.440 nan 8.380 nan 0.000 0.523 245 W N -0.418 120.702 121.300 -0.301 0.000 2.998 245 W HA 0.494 5.155 4.660 0.001 0.000 0.335 245 W C -0.720 175.906 176.519 0.179 0.000 1.110 245 W CA -0.980 56.377 57.345 0.020 0.000 1.230 245 W CB 0.744 30.219 29.460 0.025 0.000 1.405 245 W HN -0.095 nan 8.180 nan 0.000 0.493 246 R N 4.668 125.386 120.500 0.365 0.000 2.389 246 R HA 0.281 4.622 4.340 0.001 0.000 0.295 246 R C -1.899 174.567 176.300 0.277 0.000 1.075 246 R CA -1.322 54.902 56.100 0.206 0.000 1.005 246 R CB 0.892 31.363 30.300 0.285 0.000 0.987 246 R HN 0.153 nan 8.270 nan 0.000 0.452 247 P HA -0.013 nan 4.420 nan 0.000 0.269 247 P C -0.933 176.419 177.300 0.087 0.000 1.215 247 P CA -0.091 63.135 63.100 0.210 0.000 0.780 247 P CB 0.657 32.425 31.700 0.113 0.000 0.898 248 A N 3.265 126.121 122.820 0.059 0.000 2.540 248 A HA 0.106 4.427 4.320 0.001 0.000 0.239 248 A C 0.499 178.071 177.584 -0.020 0.000 1.061 248 A CA 0.251 52.276 52.037 -0.019 0.000 0.758 248 A CB -0.304 18.673 19.000 -0.038 0.000 0.991 248 A HN 0.464 nan 8.150 nan 0.000 0.502 249 Q N 0.808 120.588 119.800 -0.033 0.000 2.297 249 Q HA 0.458 4.799 4.340 0.001 0.000 0.269 249 Q C -2.583 173.403 176.000 -0.023 0.000 1.051 249 Q CA -2.162 53.633 55.803 -0.015 0.000 0.869 249 Q CB 0.441 29.187 28.738 0.012 0.000 1.346 249 Q HN 0.467 nan 8.270 nan 0.000 0.457 250 P HA -0.047 nan 4.420 nan 0.000 0.260 250 P C 0.597 177.894 177.300 -0.006 0.000 1.185 250 P CA 0.075 63.166 63.100 -0.014 0.000 0.763 250 P CB 0.339 32.033 31.700 -0.009 0.000 0.776 251 L N 3.875 125.083 121.223 -0.024 0.000 2.083 251 L HA -0.153 4.188 4.340 0.001 0.000 0.209 251 L C 0.612 177.488 176.870 0.011 0.000 1.083 251 L CA 1.653 56.481 54.840 -0.021 0.000 0.752 251 L CB -0.714 41.314 42.059 -0.050 0.000 0.899 251 L HN 0.291 nan 8.230 nan 0.000 0.433 252 K N 1.134 121.539 120.400 0.009 0.000 3.125 252 K HA -0.265 4.055 4.320 0.001 0.000 0.268 252 K C 0.821 177.433 176.600 0.020 0.000 1.078 252 K CA 0.839 57.137 56.287 0.017 0.000 0.775 252 K CB -2.203 30.315 32.500 0.030 0.000 1.253 252 K HN 0.823 nan 8.250 nan 0.000 0.486 253 N N -1.571 117.136 118.700 0.011 0.000 1.675 253 N HA -0.335 4.406 4.740 0.001 0.000 0.210 253 N C 0.236 175.756 175.510 0.017 0.000 1.267 253 N CA 1.723 54.780 53.050 0.012 0.000 4.051 253 N CB -0.939 37.558 38.487 0.016 0.000 0.680 253 N HN 0.582 nan 8.380 nan 0.000 0.289 254 R N 2.543 123.063 120.500 0.034 0.000 2.606 254 R HA -0.192 4.149 4.340 0.001 0.000 0.254 254 R C -0.395 175.934 176.300 0.048 0.000 0.912 254 R CA 1.706 57.841 56.100 0.058 0.000 1.024 254 R CB -0.004 30.348 30.300 0.086 0.000 0.870 254 R HN 0.655 nan 8.270 nan 0.000 0.417 255 Q N 3.226 123.066 119.800 0.066 0.000 2.337 255 Q HA 0.415 4.756 4.340 0.001 0.000 0.266 255 Q C -0.786 175.271 176.000 0.095 0.000 1.023 255 Q CA -0.837 54.999 55.803 0.054 0.000 0.829 255 Q CB 1.632 30.396 28.738 0.044 0.000 1.306 255 Q HN 0.571 nan 8.270 nan 0.000 0.449 256 I N 3.786 124.394 120.570 0.063 0.000 2.312 256 I HA 0.225 4.395 4.170 0.001 0.000 0.291 256 I C -0.017 176.187 176.117 0.144 0.000 1.031 256 I CA -0.496 60.871 61.300 0.112 0.000 1.293 256 I CB 0.419 38.400 38.000 -0.032 0.000 1.403 256 I HN 0.239 nan 8.210 nan 0.000 0.484 257 K N 5.006 125.520 120.400 0.190 0.000 2.087 257 K HA 0.808 5.129 4.320 0.001 0.000 0.255 257 K C -0.509 176.200 176.600 0.182 0.000 0.988 257 K CA -0.661 55.706 56.287 0.134 0.000 0.915 257 K CB 2.030 34.587 32.500 0.095 0.000 1.043 257 K HN 0.643 nan 8.250 nan 0.000 0.457 258 A N 0.446 123.279 122.820 0.022 0.000 2.371 258 A HA 0.351 4.672 4.320 0.001 0.000 0.311 258 A C 0.947 178.398 177.584 -0.221 0.000 1.068 258 A CA -0.438 51.486 52.037 -0.188 0.000 0.744 258 A CB 1.021 19.709 19.000 -0.521 0.000 1.239 258 A HN 0.715 nan 8.150 nan 0.000 0.435 259 S N 1.573 117.049 115.700 -0.374 0.000 2.368 259 S HA -0.000 4.470 4.470 0.001 0.000 0.225 259 S C 0.722 175.359 174.600 0.061 0.000 1.030 259 S CA 1.501 59.501 58.200 -0.333 0.000 0.999 259 S CB -0.810 61.906 63.200 -0.806 0.000 0.844 259 S HN 1.215 nan 8.310 nan 0.000 0.459 260 F N 0.000 119.883 119.950 -0.111 0.000 2.286 260 F HA 0.000 4.528 4.527 0.001 0.000 0.279 260 F CA 0.000 57.900 58.000 -0.167 0.000 1.383 260 F CB 0.000 38.853 39.000 -0.245 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574