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 2g98_1_B DATA FIRST_RESID 1 DATA SEQUENCE GKITLYEDRG FQGRHYECSS DHPNLQPYLS RCNSASVDSG CWMLYEQPNY DATA SEQUENCE SGLQYFLRRG DYADHQQWMG LSDSVRSCRL IPHSGSHRIR LYEREDYRGQ DATA SEQUENCE MIEFTEDCSC LQDRFRFNEI HSLNVLEGSW VLYELSNYRG RQYLLMPGDY DATA SEQUENCE RRYQDWGATN ARVGSLRRVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 175.082 174.900 0.303 0.000 0.946 1 G CA 0.000 45.190 45.100 0.150 0.000 0.502 2 K N 0.090 120.710 120.400 0.367 0.000 2.513 2 K HA 0.747 5.070 4.320 0.004 0.000 0.251 2 K C -1.892 174.726 176.600 0.029 0.000 0.939 2 K CA -0.709 55.719 56.287 0.235 0.000 0.793 2 K CB 2.337 34.885 32.500 0.080 0.000 1.241 2 K HN 0.445 nan 8.250 nan 0.000 0.431 3 I N 2.322 122.662 120.570 -0.383 0.000 2.689 3 I HA 0.474 4.647 4.170 0.004 0.000 0.299 3 I C -1.326 174.521 176.117 -0.450 0.000 1.059 3 I CA -0.516 60.394 61.300 -0.649 0.000 1.055 3 I CB 2.559 39.690 38.000 -1.449 0.000 1.243 3 I HN 0.681 nan 8.210 nan 0.000 0.425 4 T N 7.487 121.853 114.554 -0.313 0.000 2.791 4 T HA 0.502 4.854 4.350 0.004 0.000 0.288 4 T C -0.441 174.085 174.700 -0.289 0.000 0.999 4 T CA -0.390 61.532 62.100 -0.296 0.000 0.952 4 T CB 0.834 69.573 68.868 -0.217 0.000 0.938 4 T HN 0.298 nan 8.240 nan 0.000 0.444 5 L N 3.678 124.708 121.223 -0.321 0.000 2.307 5 L HA 0.577 4.919 4.340 0.004 0.000 0.282 5 L C -0.838 175.882 176.870 -0.249 0.000 1.051 5 L CA -0.988 53.744 54.840 -0.181 0.000 0.804 5 L CB 0.675 42.669 42.059 -0.109 0.000 1.197 5 L HN 0.601 nan 8.230 nan 0.000 0.431 6 Y N 0.511 120.918 120.300 0.179 0.000 2.468 6 Y HA 0.247 4.800 4.550 0.005 0.000 0.342 6 Y C 1.033 177.025 175.900 0.154 0.000 1.021 6 Y CA -0.721 57.495 58.100 0.194 0.000 1.079 6 Y CB 1.681 40.256 38.460 0.191 0.000 1.226 6 Y HN 0.567 nan 8.280 nan 0.000 0.460 7 E N 0.583 120.941 120.200 0.263 0.000 2.107 7 E HA -0.074 4.279 4.350 0.004 0.000 0.191 7 E C -0.507 176.186 176.600 0.156 0.000 0.982 7 E CA 0.903 57.408 56.400 0.175 0.000 0.809 7 E CB 0.239 30.015 29.700 0.128 0.000 0.756 7 E HN 0.635 nan 8.360 nan 0.000 0.459 8 D N 0.483 120.973 120.400 0.151 0.000 2.326 8 D HA 0.128 4.771 4.640 0.004 0.000 0.251 8 D C 0.184 176.492 176.300 0.013 0.000 1.023 8 D CA -0.433 53.613 54.000 0.077 0.000 0.966 8 D CB 1.094 41.927 40.800 0.055 0.000 1.156 8 D HN 0.055 nan 8.370 nan 0.000 0.494 9 R N -1.005 119.460 120.500 -0.058 0.000 2.801 9 R HA 0.377 4.719 4.340 0.004 0.000 0.273 9 R C 0.903 177.033 176.300 -0.284 0.000 1.080 9 R CA 0.084 56.082 56.100 -0.170 0.000 1.197 9 R CB -0.147 30.050 30.300 -0.172 0.000 1.109 9 R HN 0.545 nan 8.270 nan 0.000 0.535 10 G N 0.059 108.552 108.800 -0.512 0.000 2.179 10 G HA2 -0.303 3.660 3.960 0.004 0.000 0.257 10 G HA3 -0.303 3.660 3.960 0.004 0.000 0.257 10 G C 0.077 174.674 174.900 -0.505 0.000 1.010 10 G CA 0.258 45.028 45.100 -0.549 0.000 0.736 10 G HN 0.768 nan 8.290 nan 0.000 0.513 11 F N -2.363 117.413 119.950 -0.290 0.000 2.999 11 F HA -0.182 4.347 4.527 0.004 0.000 0.291 11 F C 0.815 176.251 175.800 -0.606 0.000 0.824 11 F CA 1.165 58.664 58.000 -0.835 0.000 1.255 11 F CB -2.151 36.391 39.000 -0.764 0.000 1.333 11 F HN 0.535 nan 8.300 nan 0.000 0.502 12 Q N 0.288 120.012 119.800 -0.127 0.000 2.297 12 Q HA 0.760 5.102 4.340 0.004 0.000 0.269 12 Q C 0.875 176.992 176.000 0.196 0.000 1.051 12 Q CA -0.192 55.638 55.803 0.045 0.000 0.869 12 Q CB 2.362 31.109 28.738 0.014 0.000 1.346 12 Q HN 0.541 nan 8.270 nan 0.000 0.457 13 G N 1.090 110.013 108.800 0.205 0.000 2.660 13 G HA2 -0.259 3.703 3.960 0.004 0.000 0.215 13 G HA3 -0.259 3.703 3.960 0.004 0.000 0.215 13 G C -0.653 174.429 174.900 0.303 0.000 1.345 13 G CA -0.341 44.884 45.100 0.209 0.000 0.877 13 G HN 0.648 nan 8.290 nan 0.000 0.549 14 R N 1.111 121.733 120.500 0.202 0.000 2.502 14 R HA 0.371 4.713 4.340 0.004 0.000 0.292 14 R C 0.791 177.188 176.300 0.162 0.000 0.998 14 R CA 0.585 56.764 56.100 0.132 0.000 1.056 14 R CB -0.053 30.277 30.300 0.050 0.000 0.939 14 R HN 0.892 nan 8.270 nan 0.000 0.411 15 H N 2.202 121.312 119.070 0.067 0.000 2.865 15 H HA 0.366 4.924 4.556 0.004 0.000 0.372 15 H C -1.836 173.491 175.328 -0.001 0.000 1.173 15 H CA -0.866 55.127 56.048 -0.091 0.000 1.147 15 H CB 1.468 31.029 29.762 -0.336 0.000 1.805 15 H HN 0.620 nan 8.280 nan 0.000 0.553 16 Y N 0.380 120.570 120.300 -0.185 0.000 2.433 16 Y HA 0.252 4.804 4.550 0.003 0.000 0.337 16 Y C -1.017 174.754 175.900 -0.216 0.000 1.026 16 Y CA -0.713 57.268 58.100 -0.198 0.000 1.037 16 Y CB 2.079 40.431 38.460 -0.182 0.000 1.245 16 Y HN 0.754 nan 8.280 nan 0.000 0.443 17 E N 5.055 124.794 120.200 -0.768 0.000 2.146 17 E HA 0.434 4.786 4.350 0.004 0.000 0.282 17 E C -1.181 174.983 176.600 -0.726 0.000 0.989 17 E CA -0.283 55.755 56.400 -0.603 0.000 0.799 17 E CB 0.888 30.352 29.700 -0.392 0.000 1.088 17 E HN 0.662 nan 8.360 nan 0.000 0.397 18 C N 1.569 120.592 119.300 -0.461 0.000 2.529 18 C HA 0.394 4.856 4.460 0.004 0.000 0.329 18 C C 1.239 176.270 174.990 0.068 0.000 1.194 18 C CA -0.494 58.413 59.018 -0.185 0.000 1.779 18 C CB 1.472 29.185 27.740 -0.044 0.000 2.322 18 C HN 0.719 nan 8.230 nan 0.000 0.500 19 S N 0.324 116.170 115.700 0.244 0.000 2.900 19 S HA 0.369 4.841 4.470 0.004 0.000 0.253 19 S C 0.040 174.798 174.600 0.263 0.000 1.029 19 S CA 0.190 58.560 58.200 0.283 0.000 1.096 19 S CB -0.243 63.031 63.200 0.124 0.000 1.067 19 S HN 1.025 nan 8.310 nan 0.000 0.610 20 S N 0.102 116.012 115.700 0.350 0.000 2.656 20 S HA 0.387 4.860 4.470 0.004 0.000 0.265 20 S C -2.019 172.754 174.600 0.288 0.000 1.132 20 S CA -1.134 57.168 58.200 0.169 0.000 0.819 20 S CB 0.215 63.459 63.200 0.073 0.000 1.119 20 S HN 0.164 nan 8.310 nan 0.000 0.476 21 D N 1.211 121.710 120.400 0.166 0.000 2.525 21 D HA 0.238 4.881 4.640 0.004 0.000 0.235 21 D C -0.469 175.996 176.300 0.274 0.000 1.137 21 D CA 1.041 55.208 54.000 0.279 0.000 0.868 21 D CB -0.162 40.738 40.800 0.166 0.000 1.180 21 D HN 0.607 nan 8.370 nan 0.000 0.465 22 H N 0.887 120.178 119.070 0.369 0.000 2.970 22 H HA 0.223 4.782 4.556 0.004 0.000 0.315 22 H C -1.714 173.662 175.328 0.080 0.000 0.992 22 H CA -1.458 54.730 56.048 0.234 0.000 1.363 22 H CB 1.933 31.833 29.762 0.229 0.000 1.532 22 H HN 0.148 nan 8.280 nan 0.000 0.514 23 P HA 0.009 nan 4.420 nan 0.000 0.245 23 P C -0.380 176.805 177.300 -0.192 0.000 1.212 23 P CA 0.557 63.400 63.100 -0.429 0.000 0.774 23 P CB 0.448 31.903 31.700 -0.408 0.000 0.999 24 N N -0.045 118.671 118.700 0.028 0.000 2.932 24 N HA 0.142 4.885 4.740 0.004 0.000 0.242 24 N C 0.029 175.629 175.510 0.150 0.000 1.351 24 N CA -0.187 52.892 53.050 0.048 0.000 0.785 24 N CB -0.017 38.484 38.487 0.025 0.000 1.501 24 N HN -0.244 nan 8.380 nan 0.000 0.584 25 L N 1.705 122.984 121.223 0.094 0.000 2.567 25 L HA 0.150 4.493 4.340 0.004 0.000 0.225 25 L C 1.854 178.718 176.870 -0.010 0.000 1.119 25 L CA 0.307 55.190 54.840 0.072 0.000 0.871 25 L CB 0.070 42.153 42.059 0.040 0.000 1.036 25 L HN 0.530 nan 8.230 nan 0.000 0.459 26 Q N 0.614 120.388 119.800 -0.043 0.000 2.135 26 Q HA -0.189 4.153 4.340 0.004 0.000 0.204 26 Q C -0.558 175.324 176.000 -0.197 0.000 0.981 26 Q CA 1.509 57.257 55.803 -0.092 0.000 0.856 26 Q CB -0.948 27.744 28.738 -0.077 0.000 0.902 26 Q HN 0.463 nan 8.270 nan 0.000 0.425 27 P HA -0.104 nan 4.420 nan 0.000 0.233 27 P C 0.036 176.898 177.300 -0.731 0.000 1.167 27 P CA 1.102 63.856 63.100 -0.575 0.000 0.770 27 P CB 0.059 31.290 31.700 -0.782 0.000 0.837 28 Y N -2.092 118.028 120.300 -0.299 0.000 2.462 28 Y HA 0.362 4.914 4.550 0.004 0.000 0.253 28 Y C 0.662 176.397 175.900 -0.275 0.000 1.095 28 Y CA -0.201 57.636 58.100 -0.439 0.000 1.283 28 Y CB 0.556 38.326 38.460 -1.150 0.000 1.138 28 Y HN -0.198 nan 8.280 nan 0.000 0.522 29 L N -0.208 120.963 121.223 -0.087 0.000 2.516 29 L HA 0.290 4.632 4.340 0.004 0.000 0.267 29 L C 0.704 177.561 176.870 -0.021 0.000 0.957 29 L CA -0.566 54.260 54.840 -0.024 0.000 0.860 29 L CB 1.774 43.836 42.059 0.006 0.000 1.265 29 L HN -0.021 nan 8.230 nan 0.000 0.403 30 S N 2.848 118.543 115.700 -0.007 0.000 2.593 30 S HA 0.305 4.777 4.470 0.004 0.000 0.217 30 S C 0.428 175.041 174.600 0.022 0.000 0.966 30 S CA -0.138 58.060 58.200 -0.003 0.000 0.914 30 S CB -0.072 63.124 63.200 -0.007 0.000 0.776 30 S HN 0.669 nan 8.310 nan 0.000 0.523 31 R N -1.416 119.111 120.500 0.045 0.000 2.728 31 R HA 0.664 5.006 4.340 0.004 0.000 0.274 31 R C -2.097 174.264 176.300 0.102 0.000 1.032 31 R CA -0.949 55.190 56.100 0.066 0.000 0.866 31 R CB 0.639 30.976 30.300 0.061 0.000 1.263 31 R HN 0.125 nan 8.270 nan 0.000 0.475 32 C N 1.630 121.012 119.300 0.138 0.000 2.505 32 C HA 0.538 5.001 4.460 0.004 0.000 0.342 32 C C -0.511 174.653 174.990 0.290 0.000 1.121 32 C CA -0.466 58.682 59.018 0.217 0.000 1.306 32 C CB 0.870 28.745 27.740 0.225 0.000 1.897 32 C HN 0.948 nan 8.230 nan 0.000 0.446 33 N N 1.908 120.775 118.700 0.277 0.000 2.181 33 N HA 0.137 4.880 4.740 0.004 0.000 0.207 33 N C -0.104 175.503 175.510 0.162 0.000 1.182 33 N CA 0.402 53.591 53.050 0.232 0.000 0.893 33 N CB 0.994 39.561 38.487 0.132 0.000 1.032 33 N HN 0.870 nan 8.380 nan 0.000 0.513 34 S N -0.533 115.355 115.700 0.312 0.000 2.596 34 S HA 0.857 5.329 4.470 0.004 0.000 0.270 34 S C -1.335 173.618 174.600 0.587 0.000 1.155 34 S CA -0.814 57.570 58.200 0.306 0.000 0.827 34 S CB 2.741 65.781 63.200 -0.266 0.000 1.130 34 S HN 0.109 nan 8.310 nan 0.000 0.467 35 A N 0.685 123.909 122.820 0.673 0.000 2.594 35 A HA 0.861 5.184 4.320 0.004 0.000 0.295 35 A C -0.877 177.081 177.584 0.622 0.000 1.071 35 A CA -0.750 51.577 52.037 0.483 0.000 0.685 35 A CB 1.708 20.690 19.000 -0.030 0.000 1.285 35 A HN 0.954 nan 8.150 nan 0.000 0.405 36 S N 0.502 116.436 115.700 0.390 0.000 2.552 36 S HA 0.495 4.967 4.470 0.004 0.000 0.314 36 S C -0.592 174.044 174.600 0.060 0.000 1.099 36 S CA -0.443 57.899 58.200 0.236 0.000 1.070 36 S CB 1.385 64.639 63.200 0.088 0.000 0.998 36 S HN 0.740 nan 8.310 nan 0.000 0.474 37 V N 3.755 123.731 119.914 0.104 0.000 2.372 37 V HA 0.116 4.238 4.120 0.004 0.000 0.261 37 V C 1.142 177.268 176.094 0.054 0.000 1.055 37 V CA -0.250 62.057 62.300 0.012 0.000 0.930 37 V CB 0.690 32.562 31.823 0.081 0.000 1.031 37 V HN 0.909 nan 8.190 nan 0.000 0.479 38 D N 3.880 124.297 120.400 0.028 0.000 2.097 38 D HA -0.065 4.578 4.640 0.004 0.000 0.197 38 D C 0.813 177.166 176.300 0.089 0.000 0.984 38 D CA 1.495 55.521 54.000 0.044 0.000 0.826 38 D CB 0.383 41.199 40.800 0.027 0.000 0.973 38 D HN 0.685 nan 8.370 nan 0.000 0.460 39 S N -2.134 113.660 115.700 0.158 0.000 2.550 39 S HA 0.678 5.150 4.470 0.004 0.000 0.270 39 S C -0.064 174.692 174.600 0.259 0.000 1.145 39 S CA -0.546 57.750 58.200 0.160 0.000 0.852 39 S CB 1.689 64.955 63.200 0.110 0.000 1.119 39 S HN 0.681 nan 8.310 nan 0.000 0.465 40 G N -0.341 108.551 108.800 0.153 0.000 2.603 40 G HA2 0.151 4.113 3.960 0.004 0.000 0.686 40 G HA3 0.151 4.113 3.960 0.004 0.000 0.686 40 G C -0.659 174.264 174.900 0.038 0.000 1.286 40 G CA -0.455 44.662 45.100 0.028 0.000 0.871 40 G HN 1.376 nan 8.290 nan 0.000 0.568 41 C N -0.675 118.507 119.300 -0.197 0.000 2.614 41 C HA 0.958 5.420 4.460 0.004 0.000 0.320 41 C C -0.664 174.084 174.990 -0.404 0.000 1.200 41 C CA -0.330 58.595 59.018 -0.155 0.000 1.700 41 C CB 1.300 29.001 27.740 -0.065 0.000 2.275 41 C HN 0.716 nan 8.230 nan 0.000 0.492 42 W N 1.802 122.891 121.300 -0.353 0.000 3.107 42 W HA 0.671 5.332 4.660 0.002 0.000 0.331 42 W C -0.494 175.823 176.519 -0.336 0.000 1.204 42 W CA -0.508 56.679 57.345 -0.264 0.000 1.184 42 W CB 1.485 30.792 29.460 -0.256 0.000 1.421 42 W HN 0.319 nan 8.180 nan 0.000 0.544 43 M N 2.755 122.400 119.600 0.076 0.000 2.253 43 M HA 0.551 5.033 4.480 0.004 0.000 0.314 43 M C -1.755 174.429 176.300 -0.194 0.000 1.019 43 M CA -0.537 54.694 55.300 -0.116 0.000 0.932 43 M CB 0.924 33.471 32.600 -0.088 0.000 1.606 43 M HN 0.212 nan 8.290 nan 0.000 0.430 44 L N 5.361 126.379 121.223 -0.341 0.000 2.334 44 L HA 0.580 4.923 4.340 0.004 0.000 0.275 44 L C -1.382 175.244 176.870 -0.408 0.000 1.036 44 L CA -0.163 54.532 54.840 -0.242 0.000 0.807 44 L CB 1.233 43.125 42.059 -0.278 0.000 1.231 44 L HN 0.602 nan 8.230 nan 0.000 0.438 45 Y N 0.194 120.562 120.300 0.114 0.000 2.425 45 Y HA 0.233 4.786 4.550 0.004 0.000 0.344 45 Y C 0.997 176.954 175.900 0.095 0.000 0.969 45 Y CA -0.743 57.407 58.100 0.084 0.000 1.052 45 Y CB 1.577 40.115 38.460 0.130 0.000 1.215 45 Y HN 0.739 nan 8.280 nan 0.000 0.451 46 E N 1.441 121.768 120.200 0.212 0.000 2.268 46 E HA -0.069 4.284 4.350 0.004 0.000 0.195 46 E C -0.408 176.280 176.600 0.146 0.000 0.995 46 E CA 0.841 57.356 56.400 0.191 0.000 0.836 46 E CB 0.393 30.197 29.700 0.172 0.000 0.763 46 E HN 0.662 nan 8.360 nan 0.000 0.491 47 Q N 0.536 120.421 119.800 0.141 0.000 2.378 47 Q HA 0.439 4.781 4.340 0.004 0.000 0.276 47 Q C -2.516 173.507 176.000 0.039 0.000 1.083 47 Q CA -2.491 53.358 55.803 0.077 0.000 0.856 47 Q CB 1.326 30.096 28.738 0.052 0.000 1.383 47 Q HN 0.009 nan 8.270 nan 0.000 0.458 48 P HA 0.017 nan 4.420 nan 0.000 0.273 48 P C -0.110 177.076 177.300 -0.190 0.000 1.250 48 P CA -0.012 63.031 63.100 -0.096 0.000 0.793 48 P CB 0.257 31.910 31.700 -0.079 0.000 1.011 49 N N -0.410 118.060 118.700 -0.384 0.000 2.725 49 N HA -0.258 4.484 4.740 0.004 0.000 0.249 49 N C -1.033 174.216 175.510 -0.435 0.000 1.103 49 N CA 0.753 53.505 53.050 -0.498 0.000 0.707 49 N CB -2.123 36.234 38.487 -0.217 0.000 1.043 49 N HN 0.437 nan 8.380 nan 0.000 0.553 50 Y N -3.062 117.034 120.300 -0.340 0.000 3.661 50 Y HA -0.233 4.319 4.550 0.003 0.000 0.224 50 Y C 0.698 176.324 175.900 -0.457 0.000 1.342 50 Y CA 0.848 58.450 58.100 -0.830 0.000 1.723 50 Y CB -2.157 35.867 38.460 -0.727 0.000 1.546 50 Y HN 0.364 nan 8.280 nan 0.000 0.631 51 S N -0.960 114.699 115.700 -0.069 0.000 2.745 51 S HA 0.859 5.331 4.470 0.004 0.000 0.306 51 S C 0.724 175.422 174.600 0.163 0.000 1.137 51 S CA 0.487 58.728 58.200 0.068 0.000 0.900 51 S CB 1.772 64.984 63.200 0.020 0.000 1.176 51 S HN 1.815 nan 8.310 nan 0.000 0.520 52 G N -0.468 108.413 108.800 0.136 0.000 2.641 52 G HA2 0.070 4.032 3.960 0.004 0.000 0.254 52 G HA3 0.070 4.032 3.960 0.004 0.000 0.254 52 G C 0.263 175.232 174.900 0.115 0.000 1.315 52 G CA -0.193 44.982 45.100 0.124 0.000 0.907 52 G HN 1.855 nan 8.290 nan 0.000 0.572 53 L N -0.565 120.668 121.223 0.017 0.000 2.485 53 L HA 0.624 4.966 4.340 0.004 0.000 0.275 53 L C 0.959 177.553 176.870 -0.461 0.000 1.207 53 L CA 1.200 55.918 54.840 -0.203 0.000 0.855 53 L CB -0.352 41.556 42.059 -0.252 0.000 1.114 53 L HN 0.872 nan 8.230 nan 0.000 0.485 54 Q N 1.326 120.791 119.800 -0.557 0.000 2.309 54 Q HA 0.737 5.080 4.340 0.004 0.000 0.264 54 Q C -1.914 173.690 176.000 -0.660 0.000 1.008 54 Q CA -0.506 54.974 55.803 -0.538 0.000 0.853 54 Q CB 2.390 31.006 28.738 -0.203 0.000 1.314 54 Q HN 0.762 nan 8.270 nan 0.000 0.448 55 Y N 1.224 121.432 120.300 -0.154 0.000 2.315 55 Y HA 0.316 4.868 4.550 0.004 0.000 0.324 55 Y C -0.928 174.920 175.900 -0.087 0.000 1.062 55 Y CA -1.068 57.027 58.100 -0.008 0.000 1.159 55 Y CB 0.978 39.514 38.460 0.126 0.000 1.145 55 Y HN 0.593 nan 8.280 nan 0.000 0.442 56 F N 4.422 124.374 119.950 0.004 0.000 2.385 56 F HA 0.813 5.342 4.527 0.004 0.000 0.336 56 F C -1.651 174.159 175.800 0.017 0.000 1.100 56 F CA -0.850 57.127 58.000 -0.038 0.000 1.116 56 F CB 0.669 39.648 39.000 -0.033 0.000 1.166 56 F HN 0.344 nan 8.300 nan 0.000 0.511 57 L N 5.358 125.998 121.223 -0.972 0.000 2.408 57 L HA 0.794 5.136 4.340 0.004 0.000 0.268 57 L C 0.073 176.520 176.870 -0.705 0.000 0.986 57 L CA -0.349 54.097 54.840 -0.656 0.000 0.820 57 L CB 1.718 43.422 42.059 -0.590 0.000 1.303 57 L HN 0.876 nan 8.230 nan 0.000 0.411 58 R N 1.287 121.668 120.500 -0.198 0.000 2.810 58 R HA 0.947 5.290 4.340 0.004 0.000 0.245 58 R C 0.210 176.629 176.300 0.199 0.000 1.168 58 R CA -0.207 55.897 56.100 0.005 0.000 1.096 58 R CB -0.026 30.362 30.300 0.146 0.000 1.259 58 R HN 0.794 nan 8.270 nan 0.000 0.518 59 R N -0.349 120.251 120.500 0.166 0.000 2.504 59 R HA 0.445 4.787 4.340 0.004 0.000 0.302 59 R C 0.996 177.381 176.300 0.141 0.000 0.893 59 R CA 1.069 57.260 56.100 0.151 0.000 1.138 59 R CB -1.480 28.880 30.300 0.100 0.000 0.880 59 R HN 2.587 nan 8.270 nan 0.000 0.415 60 G N 0.837 109.719 108.800 0.137 0.000 2.356 60 G HA2 0.342 4.305 3.960 0.004 0.000 0.300 60 G HA3 0.342 4.305 3.960 0.004 0.000 0.300 60 G C -1.944 172.969 174.900 0.023 0.000 1.331 60 G CA -0.323 44.767 45.100 -0.018 0.000 0.905 60 G HN 0.693 nan 8.290 nan 0.000 0.587 61 D N -0.139 120.187 120.400 -0.122 0.000 2.362 61 D HA 0.548 5.190 4.640 0.004 0.000 0.247 61 D C -1.309 175.062 176.300 0.119 0.000 1.050 61 D CA 0.022 54.092 54.000 0.116 0.000 0.839 61 D CB 2.045 42.817 40.800 -0.047 0.000 1.283 61 D HN 0.282 nan 8.370 nan 0.000 0.477 62 Y N 0.336 120.943 120.300 0.512 0.000 2.488 62 Y HA 0.337 4.890 4.550 0.004 0.000 0.330 62 Y C 0.819 176.797 175.900 0.130 0.000 1.013 62 Y CA -0.771 57.543 58.100 0.356 0.000 1.304 62 Y CB 1.676 40.455 38.460 0.532 0.000 1.098 62 Y HN 0.527 nan 8.280 nan 0.000 0.498 63 A N 0.872 123.681 122.820 -0.019 0.000 2.119 63 A HA 0.055 4.377 4.320 0.004 0.000 0.217 63 A C 0.279 177.640 177.584 -0.372 0.000 1.153 63 A CA 1.080 52.804 52.037 -0.521 0.000 0.692 63 A CB 0.035 18.871 19.000 -0.273 0.000 0.799 63 A HN 0.580 nan 8.150 nan 0.000 0.458 64 D N -2.370 117.878 120.400 -0.252 0.000 2.934 64 D HA 0.159 4.801 4.640 0.004 0.000 0.230 64 D C 0.321 176.253 176.300 -0.613 0.000 1.204 64 D CA -0.359 53.411 54.000 -0.383 0.000 0.873 64 D CB 0.722 41.306 40.800 -0.360 0.000 1.645 64 D HN 0.484 nan 8.370 nan 0.000 0.502 65 H N 0.993 119.604 119.070 -0.766 0.000 2.518 65 H HA -0.103 4.456 4.556 0.004 0.000 0.289 65 H C 0.922 175.498 175.328 -1.253 0.000 1.051 65 H CA 0.797 55.924 56.048 -1.535 0.000 1.280 65 H CB 0.392 29.644 29.762 -0.851 0.000 1.380 65 H HN 0.270 nan 8.280 nan 0.000 0.566 66 Q N 1.179 120.529 119.800 -0.750 0.000 2.436 66 Q HA -0.087 4.255 4.340 0.004 0.000 0.209 66 Q C 1.652 177.473 176.000 -0.299 0.000 0.965 66 Q CA 0.568 56.105 55.803 -0.442 0.000 0.910 66 Q CB -0.306 28.241 28.738 -0.319 0.000 0.980 66 Q HN 0.638 nan 8.270 nan 0.000 0.491 67 Q N 0.131 119.775 119.800 -0.261 0.000 2.311 67 Q HA -0.077 4.265 4.340 0.004 0.000 0.203 67 Q C 0.694 176.856 176.000 0.270 0.000 0.954 67 Q CA 1.058 56.885 55.803 0.040 0.000 0.885 67 Q CB -0.012 28.816 28.738 0.151 0.000 0.963 67 Q HN 0.718 nan 8.270 nan 0.000 0.471 68 W N -1.371 120.005 121.300 0.126 0.000 3.194 68 W HA 0.344 5.007 4.660 0.005 0.000 0.408 68 W C -0.020 176.467 176.519 -0.053 0.000 1.072 68 W CA -0.485 56.883 57.345 0.040 0.000 1.953 68 W CB 0.283 29.655 29.460 -0.146 0.000 1.091 68 W HN -0.066 nan 8.180 nan 0.000 0.699 69 M N -0.270 119.283 119.600 -0.079 0.000 2.931 69 M HA -0.167 4.316 4.480 0.004 0.000 0.190 69 M C 0.966 177.041 176.300 -0.375 0.000 0.626 69 M CA 1.167 56.414 55.300 -0.088 0.000 0.722 69 M CB -2.788 29.898 32.600 0.145 0.000 2.597 69 M HN 0.433 nan 8.290 nan 0.000 0.299 70 G N 1.766 110.105 108.800 -0.769 0.000 2.178 70 G HA2 0.222 4.184 3.960 0.004 0.000 0.244 70 G HA3 0.222 4.184 3.960 0.004 0.000 0.244 70 G C 1.071 175.821 174.900 -0.250 0.000 1.213 70 G CA -0.094 44.528 45.100 -0.797 0.000 0.912 70 G HN 0.497 nan 8.290 nan 0.000 0.474 71 L N 1.668 122.810 121.223 -0.135 0.000 2.477 71 L HA 0.175 4.517 4.340 0.004 0.000 0.220 71 L C 1.537 178.385 176.870 -0.037 0.000 1.106 71 L CA 0.886 55.734 54.840 0.013 0.000 0.851 71 L CB -0.390 41.739 42.059 0.116 0.000 0.994 71 L HN 0.719 nan 8.230 nan 0.000 0.462 72 S N -1.860 113.693 115.700 -0.246 0.000 2.688 72 S HA 0.187 4.659 4.470 0.004 0.000 0.275 72 S C -0.492 173.661 174.600 -0.744 0.000 1.175 72 S CA -0.450 57.530 58.200 -0.366 0.000 0.818 72 S CB 1.505 64.651 63.200 -0.089 0.000 1.157 72 S HN 0.135 nan 8.310 nan 0.000 0.482 73 D N 0.468 120.597 120.400 -0.451 0.000 2.325 73 D HA 0.177 4.819 4.640 0.004 0.000 0.234 73 D C -0.144 176.138 176.300 -0.031 0.000 1.122 73 D CA -0.219 53.632 54.000 -0.249 0.000 0.850 73 D CB -0.498 40.279 40.800 -0.039 0.000 0.921 73 D HN 0.348 nan 8.370 nan 0.000 0.513 74 S N 0.049 115.750 115.700 0.002 0.000 2.439 74 S HA 0.446 4.918 4.470 0.004 0.000 0.282 74 S C -0.087 174.602 174.600 0.149 0.000 1.170 74 S CA -0.835 57.412 58.200 0.078 0.000 1.054 74 S CB 1.617 64.865 63.200 0.079 0.000 0.956 74 S HN 0.107 nan 8.310 nan 0.000 0.490 75 V N 4.766 124.763 119.914 0.139 0.000 2.407 75 V HA 0.466 4.588 4.120 0.004 0.000 0.291 75 V C 0.553 176.710 176.094 0.105 0.000 1.018 75 V CA -0.649 61.736 62.300 0.143 0.000 0.842 75 V CB 1.339 33.233 31.823 0.118 0.000 0.996 75 V HN 0.909 nan 8.190 nan 0.000 0.426 76 R N 1.923 122.494 120.500 0.119 0.000 2.517 76 R HA 0.323 4.665 4.340 0.004 0.000 0.265 76 R C 0.284 176.628 176.300 0.074 0.000 0.921 76 R CA 0.386 56.531 56.100 0.076 0.000 1.054 76 R CB 1.228 31.561 30.300 0.055 0.000 1.340 76 R HN 0.796 nan 8.270 nan 0.000 0.551 77 S N -0.503 115.285 115.700 0.147 0.000 2.615 77 S HA 0.616 5.088 4.470 0.004 0.000 0.269 77 S C -0.894 173.963 174.600 0.429 0.000 1.161 77 S CA -0.921 57.381 58.200 0.170 0.000 0.817 77 S CB 2.076 65.199 63.200 -0.129 0.000 1.131 77 S HN 0.262 nan 8.310 nan 0.000 0.467 78 C N 0.053 119.681 119.300 0.547 0.000 3.090 78 C HA 0.837 5.300 4.460 0.004 0.000 0.347 78 C C -0.898 174.560 174.990 0.780 0.000 1.147 78 C CA -0.649 58.771 59.018 0.671 0.000 1.305 78 C CB 0.929 28.896 27.740 0.377 0.000 1.692 78 C HN 1.152 nan 8.230 nan 0.000 0.506 79 R N 1.427 122.322 120.500 0.658 0.000 2.532 79 R HA 0.729 5.071 4.340 0.004 0.000 0.295 79 R C -1.087 175.234 176.300 0.035 0.000 0.968 79 R CA -0.739 55.539 56.100 0.296 0.000 0.916 79 R CB 1.719 32.048 30.300 0.050 0.000 1.124 79 R HN 0.845 nan 8.270 nan 0.000 0.463 80 L N 5.108 126.076 121.223 -0.425 0.000 2.276 80 L HA 0.412 4.754 4.340 0.004 0.000 0.286 80 L C -0.784 175.804 176.870 -0.470 0.000 1.061 80 L CA 0.042 54.263 54.840 -1.033 0.000 0.807 80 L CB 0.957 42.291 42.059 -1.208 0.000 1.177 80 L HN 0.505 nan 8.230 nan 0.000 0.429 81 I N 6.320 126.656 120.570 -0.390 0.000 2.472 81 I HA 0.330 4.503 4.170 0.004 0.000 0.290 81 I C -1.807 174.222 176.117 -0.147 0.000 1.016 81 I CA -1.840 59.356 61.300 -0.174 0.000 1.348 81 I CB 0.585 38.547 38.000 -0.064 0.000 1.417 81 I HN 0.570 nan 8.210 nan 0.000 0.521 82 P HA -0.056 nan 4.420 nan 0.000 0.262 82 P C -0.503 176.786 177.300 -0.018 0.000 1.199 82 P CA 0.090 63.166 63.100 -0.041 0.000 0.763 82 P CB 0.049 31.734 31.700 -0.025 0.000 0.790 83 H N 2.139 121.159 119.070 -0.083 0.000 3.152 83 H HA 0.055 4.614 4.556 0.005 0.000 0.319 83 H C -0.535 174.741 175.328 -0.087 0.000 0.994 83 H CA 0.739 56.747 56.048 -0.066 0.000 1.370 83 H CB 0.227 29.957 29.762 -0.053 0.000 1.322 83 H HN 0.227 nan 8.280 nan 0.000 0.590 84 S N 4.019 119.414 115.700 -0.509 0.000 2.667 84 S HA 0.222 4.694 4.470 0.004 0.000 0.304 84 S C 1.330 175.684 174.600 -0.410 0.000 1.135 84 S CA -0.354 57.594 58.200 -0.420 0.000 1.125 84 S CB 1.550 64.358 63.200 -0.654 0.000 0.996 84 S HN 0.983 nan 8.310 nan 0.000 0.474 85 G N 2.627 111.331 108.800 -0.160 0.000 2.480 85 G HA2 -0.098 3.865 3.960 0.004 0.000 0.216 85 G HA3 -0.098 3.865 3.960 0.004 0.000 0.216 85 G C 0.650 175.498 174.900 -0.087 0.000 1.200 85 G CA 1.046 46.120 45.100 -0.043 0.000 0.782 85 G HN 0.798 nan 8.290 nan 0.000 0.554 86 S N -0.913 114.705 115.700 -0.138 0.000 2.536 86 S HA 0.635 5.107 4.470 0.004 0.000 0.298 86 S C -1.276 173.180 174.600 -0.240 0.000 1.083 86 S CA -0.921 57.230 58.200 -0.081 0.000 0.995 86 S CB 2.057 65.249 63.200 -0.013 0.000 1.058 86 S HN 0.323 nan 8.310 nan 0.000 0.488 87 H N 0.669 119.695 119.070 -0.074 0.000 2.469 87 H HA 0.866 5.424 4.556 0.004 0.000 0.342 87 H C 0.689 176.190 175.328 0.288 0.000 1.115 87 H CA -0.020 56.008 56.048 -0.033 0.000 1.204 87 H CB 1.461 30.887 29.762 -0.561 0.000 1.492 87 H HN 1.043 nan 8.280 nan 0.000 0.499 88 R N 1.682 122.548 120.500 0.611 0.000 2.740 88 R HA 0.807 5.150 4.340 0.004 0.000 0.273 88 R C -1.649 174.822 176.300 0.285 0.000 0.998 88 R CA -0.794 55.605 56.100 0.498 0.000 0.900 88 R CB 1.125 31.549 30.300 0.208 0.000 1.223 88 R HN 0.805 nan 8.270 nan 0.000 0.466 89 I N 1.033 121.566 120.570 -0.062 0.000 2.649 89 I HA 0.454 4.626 4.170 0.004 0.000 0.289 89 I C -0.912 175.041 176.117 -0.273 0.000 1.222 89 I CA -0.683 60.365 61.300 -0.419 0.000 1.046 89 I CB 2.120 39.423 38.000 -1.162 0.000 1.272 89 I HN 0.776 nan 8.210 nan 0.000 0.425 90 R N 7.572 127.905 120.500 -0.277 0.000 2.207 90 R HA 0.607 4.949 4.340 0.004 0.000 0.334 90 R C -1.284 174.783 176.300 -0.388 0.000 1.013 90 R CA -0.549 55.340 56.100 -0.352 0.000 0.858 90 R CB 1.029 31.141 30.300 -0.313 0.000 1.094 90 R HN 0.464 nan 8.270 nan 0.000 0.457 91 L N 4.948 125.938 121.223 -0.390 0.000 2.298 91 L HA 0.439 4.782 4.340 0.004 0.000 0.284 91 L C -0.754 175.967 176.870 -0.249 0.000 1.013 91 L CA -0.802 53.946 54.840 -0.154 0.000 0.824 91 L CB 0.763 42.896 42.059 0.123 0.000 1.221 91 L HN 0.522 nan 8.230 nan 0.000 0.418 92 Y N 0.898 121.327 120.300 0.215 0.000 2.419 92 Y HA 0.138 4.690 4.550 0.004 0.000 0.328 92 Y C 1.203 177.191 175.900 0.147 0.000 1.162 92 Y CA -0.466 57.765 58.100 0.218 0.000 1.174 92 Y CB 1.851 40.439 38.460 0.213 0.000 1.228 92 Y HN 0.610 nan 8.280 nan 0.000 0.473 93 E N 1.678 121.997 120.200 0.199 0.000 2.030 93 E HA 0.014 4.367 4.350 0.004 0.000 0.189 93 E C 0.172 176.725 176.600 -0.079 0.000 0.974 93 E CA 0.501 56.743 56.400 -0.264 0.000 0.807 93 E CB 0.230 29.604 29.700 -0.544 0.000 0.771 93 E HN 0.565 nan 8.360 nan 0.000 0.451 94 R N 0.812 121.329 120.500 0.029 0.000 2.553 94 R HA 0.221 4.564 4.340 0.004 0.000 0.263 94 R C -0.574 175.784 176.300 0.097 0.000 1.066 94 R CA -0.577 55.533 56.100 0.016 0.000 1.135 94 R CB 0.923 31.209 30.300 -0.024 0.000 1.148 94 R HN 0.100 nan 8.270 nan 0.000 0.558 95 E N 1.224 121.439 120.200 0.024 0.000 2.360 95 E HA 0.044 4.396 4.350 0.004 0.000 0.269 95 E C -0.622 175.963 176.600 -0.025 0.000 1.022 95 E CA 0.304 56.728 56.400 0.039 0.000 0.887 95 E CB 0.267 29.951 29.700 -0.026 0.000 0.990 95 E HN 0.407 nan 8.360 nan 0.000 0.426 96 D N 1.768 122.127 120.400 -0.069 0.000 3.091 96 D HA -0.245 4.398 4.640 0.004 0.000 0.216 96 D C -0.590 175.499 176.300 -0.351 0.000 1.129 96 D CA 0.972 54.803 54.000 -0.283 0.000 0.913 96 D CB -1.721 38.941 40.800 -0.230 0.000 1.101 96 D HN 0.827 nan 8.370 nan 0.000 0.426 97 Y N -5.284 114.799 120.300 -0.362 0.000 4.937 97 Y HA -0.306 4.246 4.550 0.004 0.000 0.256 97 Y C 1.389 176.850 175.900 -0.731 0.000 0.944 97 Y CA 0.212 57.705 58.100 -1.012 0.000 1.947 97 Y CB -1.893 36.145 38.460 -0.703 0.000 1.429 97 Y HN 0.385 nan 8.280 nan 0.000 0.597 98 R N 1.926 122.325 120.500 -0.168 0.000 2.500 98 R HA 0.751 5.093 4.340 0.004 0.000 0.277 98 R C 0.769 177.114 176.300 0.073 0.000 1.026 98 R CA 0.475 56.553 56.100 -0.036 0.000 1.058 98 R CB 1.161 31.442 30.300 -0.032 0.000 1.078 98 R HN 1.285 nan 8.270 nan 0.000 0.509 99 G N -1.835 107.033 108.800 0.113 0.000 2.541 99 G HA2 0.434 4.396 3.960 0.004 0.000 0.686 99 G HA3 0.434 4.396 3.960 0.004 0.000 0.686 99 G C 0.066 175.109 174.900 0.238 0.000 1.286 99 G CA 0.427 45.614 45.100 0.144 0.000 0.894 99 G HN 1.907 nan 8.290 nan 0.000 0.575 100 Q N 0.517 120.465 119.800 0.246 0.000 2.479 100 Q HA 0.622 4.964 4.340 0.004 0.000 0.267 100 Q C 0.637 176.846 176.000 0.347 0.000 1.071 100 Q CA 1.059 57.047 55.803 0.308 0.000 0.935 100 Q CB 0.672 29.672 28.738 0.437 0.000 1.295 100 Q HN 1.757 nan 8.270 nan 0.000 0.476 101 M N 1.602 121.304 119.600 0.170 0.000 2.501 101 M HA 0.764 5.246 4.480 0.004 0.000 0.293 101 M C -1.853 174.244 176.300 -0.339 0.000 1.192 101 M CA -0.955 54.296 55.300 -0.081 0.000 0.886 101 M CB 2.015 34.565 32.600 -0.083 0.000 1.710 101 M HN 0.899 nan 8.290 nan 0.000 0.457 102 I N 2.367 122.608 120.570 -0.549 0.000 2.499 102 I HA 0.416 4.589 4.170 0.004 0.000 0.288 102 I C -1.132 174.651 176.117 -0.557 0.000 1.048 102 I CA -0.315 60.568 61.300 -0.695 0.000 1.062 102 I CB 1.908 39.238 38.000 -1.116 0.000 1.238 102 I HN 0.800 nan 8.210 nan 0.000 0.426 103 E N 6.396 126.294 120.200 -0.503 0.000 2.227 103 E HA 0.445 4.797 4.350 0.004 0.000 0.282 103 E C -1.736 174.542 176.600 -0.537 0.000 1.015 103 E CA -0.513 55.647 56.400 -0.399 0.000 0.823 103 E CB 1.118 30.677 29.700 -0.235 0.000 1.081 103 E HN 0.475 nan 8.360 nan 0.000 0.396 104 F N 1.033 120.882 119.950 -0.168 0.000 2.532 104 F HA 0.253 4.783 4.527 0.004 0.000 0.321 104 F C 1.180 177.045 175.800 0.108 0.000 1.089 104 F CA -0.619 57.348 58.000 -0.054 0.000 0.926 104 F CB 2.219 41.162 39.000 -0.096 0.000 1.168 104 F HN 0.456 nan 8.300 nan 0.000 0.459 105 T N -2.891 111.900 114.554 0.395 0.000 3.040 105 T HA 0.525 4.878 4.350 0.004 0.000 0.266 105 T C 0.078 174.995 174.700 0.362 0.000 1.005 105 T CA 0.486 62.851 62.100 0.442 0.000 0.906 105 T CB -0.217 68.788 68.868 0.228 0.000 1.082 105 T HN 0.672 nan 8.240 nan 0.000 0.531 106 E N 1.006 121.427 120.200 0.369 0.000 2.423 106 E HA 0.571 4.923 4.350 0.004 0.000 0.269 106 E C -1.429 175.345 176.600 0.290 0.000 0.948 106 E CA -0.963 55.565 56.400 0.214 0.000 0.802 106 E CB 0.355 30.128 29.700 0.122 0.000 1.339 106 E HN 0.366 nan 8.360 nan 0.000 0.445 107 D N -0.552 119.932 120.400 0.141 0.000 2.382 107 D HA 0.343 4.985 4.640 0.004 0.000 0.240 107 D C -0.427 175.949 176.300 0.126 0.000 1.146 107 D CA 0.042 54.125 54.000 0.139 0.000 0.897 107 D CB 1.252 42.126 40.800 0.122 0.000 1.197 107 D HN 0.495 nan 8.370 nan 0.000 0.432 108 C N 1.301 120.648 119.300 0.079 0.000 2.397 108 C HA 0.283 4.745 4.460 0.004 0.000 0.325 108 C C 1.526 176.460 174.990 -0.094 0.000 1.201 108 C CA -0.359 58.650 59.018 -0.015 0.000 1.377 108 C CB 0.426 28.037 27.740 -0.214 0.000 2.038 108 C HN 0.700 nan 8.230 nan 0.000 0.457 109 S N 2.451 118.055 115.700 -0.160 0.000 2.478 109 S HA 0.076 4.548 4.470 0.004 0.000 0.222 109 S C 0.396 174.783 174.600 -0.355 0.000 1.008 109 S CA 0.462 58.406 58.200 -0.426 0.000 0.928 109 S CB 0.031 63.062 63.200 -0.281 0.000 0.781 109 S HN 1.124 nan 8.310 nan 0.000 0.518 110 C N 1.065 120.265 119.300 -0.166 0.000 3.146 110 C HA 0.482 4.945 4.460 0.004 0.000 0.382 110 C C 0.292 175.278 174.990 -0.007 0.000 1.060 110 C CA -0.862 58.099 59.018 -0.094 0.000 1.304 110 C CB -0.247 27.446 27.740 -0.078 0.000 1.699 110 C HN 0.601 nan 8.230 nan 0.000 0.532 111 L N 3.689 124.923 121.223 0.019 0.000 2.599 111 L HA 0.189 4.531 4.340 0.004 0.000 0.230 111 L C 1.941 178.906 176.870 0.158 0.000 1.141 111 L CA 1.566 56.484 54.840 0.131 0.000 0.877 111 L CB 0.070 42.211 42.059 0.136 0.000 1.009 111 L HN 0.811 nan 8.230 nan 0.000 0.447 112 Q N -0.267 119.576 119.800 0.072 0.000 2.212 112 Q HA 0.094 4.436 4.340 0.004 0.000 0.199 112 Q C 1.434 177.462 176.000 0.046 0.000 0.950 112 Q CA 1.344 57.175 55.803 0.046 0.000 0.863 112 Q CB -0.432 28.312 28.738 0.010 0.000 0.944 112 Q HN 0.629 nan 8.270 nan 0.000 0.465 113 D N 0.442 120.868 120.400 0.044 0.000 2.561 113 D HA 0.258 4.900 4.640 0.004 0.000 0.232 113 D C 0.715 177.051 176.300 0.059 0.000 1.198 113 D CA -0.212 53.809 54.000 0.034 0.000 0.826 113 D CB -0.095 40.710 40.800 0.009 0.000 0.992 113 D HN 0.071 nan 8.370 nan 0.000 0.490 114 R N -2.331 118.236 120.500 0.111 0.000 2.433 114 R HA 0.262 4.604 4.340 0.004 0.000 0.322 114 R C -0.134 176.262 176.300 0.160 0.000 0.808 114 R CA -0.057 56.119 56.100 0.127 0.000 1.046 114 R CB 0.700 31.117 30.300 0.196 0.000 1.740 114 R HN 0.492 nan 8.270 nan 0.000 0.490 115 F N -0.546 119.417 119.950 0.022 0.000 1.796 115 F HA 0.241 4.770 4.527 0.004 0.000 0.233 115 F C -0.620 175.120 175.800 -0.100 0.000 1.242 115 F CA -0.431 57.584 58.000 0.025 0.000 1.308 115 F CB 1.016 40.096 39.000 0.135 0.000 1.920 115 F HN -0.140 nan 8.300 nan 0.000 0.237 116 R N 1.202 121.762 120.500 0.099 0.000 2.612 116 R HA -0.027 4.315 4.340 0.004 0.000 0.279 116 R C -2.333 173.511 176.300 -0.760 0.000 1.041 116 R CA 0.217 56.150 56.100 -0.278 0.000 0.634 116 R CB -2.016 28.101 30.300 -0.305 0.000 1.516 116 R HN 0.320 nan 8.270 nan 0.000 0.359 117 F N -0.224 119.604 119.950 -0.204 0.000 2.639 117 F HA 0.235 4.764 4.527 0.004 0.000 0.320 117 F C 1.068 176.764 175.800 -0.173 0.000 1.128 117 F CA -0.977 56.877 58.000 -0.244 0.000 1.037 117 F CB 1.722 40.441 39.000 -0.468 0.000 1.288 117 F HN 0.058 nan 8.300 nan 0.000 0.463 118 N N 1.145 119.920 118.700 0.126 0.000 2.571 118 N HA -0.014 4.728 4.740 0.004 0.000 0.189 118 N C -0.853 174.680 175.510 0.037 0.000 1.154 118 N CA 0.557 53.643 53.050 0.060 0.000 0.907 118 N CB 0.193 38.713 38.487 0.055 0.000 0.977 118 N HN 0.496 nan 8.380 nan 0.000 0.449 119 E N 0.064 120.285 120.200 0.034 0.000 2.390 119 E HA 0.289 4.641 4.350 0.004 0.000 0.280 119 E C -1.232 175.357 176.600 -0.018 0.000 0.992 119 E CA -0.671 55.727 56.400 -0.004 0.000 0.790 119 E CB 1.913 31.611 29.700 -0.004 0.000 1.248 119 E HN -0.168 nan 8.360 nan 0.000 0.447 120 I N 1.562 122.137 120.570 0.008 0.000 2.465 120 I HA 0.232 4.405 4.170 0.004 0.000 0.291 120 I C 0.014 176.326 176.117 0.326 0.000 1.014 120 I CA -0.614 60.742 61.300 0.094 0.000 1.093 120 I CB 1.096 39.095 38.000 -0.000 0.000 1.267 120 I HN 0.656 nan 8.210 nan 0.000 0.431 121 H N 2.656 121.916 119.070 0.317 0.000 2.542 121 H HA 0.394 4.952 4.556 0.004 0.000 0.283 121 H C 0.127 175.695 175.328 0.399 0.000 1.059 121 H CA 0.112 56.369 56.048 0.349 0.000 1.162 121 H CB 0.716 30.577 29.762 0.165 0.000 1.539 121 H HN 0.577 nan 8.280 nan 0.000 0.543 122 S N -0.619 115.482 115.700 0.667 0.000 2.622 122 S HA 0.392 4.864 4.470 0.004 0.000 0.275 122 S C -1.181 173.838 174.600 0.699 0.000 1.112 122 S CA -0.677 57.927 58.200 0.673 0.000 0.837 122 S CB 0.071 63.577 63.200 0.510 0.000 1.082 122 S HN 0.189 nan 8.310 nan 0.000 0.456 123 L N 1.646 123.294 121.223 0.708 0.000 3.538 123 L HA 0.971 5.313 4.340 0.004 0.000 0.215 123 L C 0.544 177.554 176.870 0.234 0.000 1.337 123 L CA -0.121 54.957 54.840 0.398 0.000 1.992 123 L CB -0.731 41.395 42.059 0.111 0.000 2.062 123 L HN 1.501 nan 8.230 nan 0.000 0.828 124 N N -0.552 118.244 118.700 0.160 0.000 4.193 124 N HA 0.132 4.874 4.740 0.004 0.000 0.275 124 N C -0.733 174.728 175.510 -0.082 0.000 1.018 124 N CA 0.051 53.103 53.050 0.003 0.000 0.948 124 N CB -2.036 36.258 38.487 -0.321 0.000 1.429 124 N HN 0.604 nan 8.380 nan 0.000 0.589 125 V N 3.120 123.015 119.914 -0.031 0.000 2.149 125 V HA 0.179 4.301 4.120 0.004 0.000 0.245 125 V C 2.031 178.172 176.094 0.078 0.000 1.349 125 V CA -0.029 62.255 62.300 -0.028 0.000 1.289 125 V CB -0.308 31.515 31.823 0.000 0.000 1.401 125 V HN 0.802 nan 8.190 nan 0.000 0.501 126 L N 1.875 123.131 121.223 0.055 0.000 2.017 126 L HA -0.039 4.303 4.340 0.004 0.000 0.208 126 L C 1.403 178.335 176.870 0.104 0.000 1.073 126 L CA 1.956 56.841 54.840 0.075 0.000 0.745 126 L CB -0.039 42.051 42.059 0.052 0.000 0.894 126 L HN 0.801 nan 8.230 nan 0.000 0.432 127 E N -0.071 120.227 120.200 0.164 0.000 2.265 127 E HA 0.499 4.851 4.350 0.004 0.000 0.262 127 E C 0.120 176.785 176.600 0.108 0.000 0.889 127 E CA -0.094 56.373 56.400 0.113 0.000 0.789 127 E CB 0.976 30.728 29.700 0.086 0.000 1.221 127 E HN 0.413 nan 8.360 nan 0.000 0.414 128 G N 1.177 109.968 108.800 -0.015 0.000 2.846 128 G HA2 0.004 3.966 3.960 0.004 0.000 0.660 128 G HA3 0.004 3.966 3.960 0.004 0.000 0.660 128 G C 0.340 175.218 174.900 -0.036 0.000 1.464 128 G CA -0.305 44.667 45.100 -0.213 0.000 0.891 128 G HN 1.325 nan 8.290 nan 0.000 0.552 129 S N 0.124 115.762 115.700 -0.104 0.000 2.537 129 S HA 0.681 5.153 4.470 0.004 0.000 0.275 129 S C -0.591 174.029 174.600 0.032 0.000 1.272 129 S CA 0.090 58.333 58.200 0.071 0.000 1.050 129 S CB 0.707 63.928 63.200 0.035 0.000 0.961 129 S HN 0.573 nan 8.310 nan 0.000 0.496 130 W N 0.861 122.172 121.300 0.018 0.000 2.950 130 W HA 0.632 5.295 4.660 0.004 0.000 0.340 130 W C -1.186 175.258 176.519 -0.125 0.000 1.139 130 W CA -0.798 56.512 57.345 -0.059 0.000 1.188 130 W CB 1.049 30.457 29.460 -0.086 0.000 1.426 130 W HN 0.277 nan 8.180 nan 0.000 0.531 131 V N 3.191 123.129 119.914 0.039 0.000 2.555 131 V HA 0.542 4.664 4.120 0.004 0.000 0.302 131 V C -1.121 174.901 176.094 -0.119 0.000 1.038 131 V CA -1.086 61.119 62.300 -0.158 0.000 0.887 131 V CB 1.565 33.068 31.823 -0.534 0.000 0.991 131 V HN 0.404 nan 8.190 nan 0.000 0.434 132 L N 5.432 126.529 121.223 -0.209 0.000 2.343 132 L HA 0.653 4.995 4.340 0.004 0.000 0.278 132 L C -1.166 175.567 176.870 -0.229 0.000 0.996 132 L CA -0.036 54.736 54.840 -0.113 0.000 0.831 132 L CB 1.106 43.066 42.059 -0.166 0.000 1.232 132 L HN 0.548 nan 8.230 nan 0.000 0.413 133 Y N 2.098 122.374 120.300 -0.040 0.000 2.376 133 Y HA 0.269 4.821 4.550 0.004 0.000 0.325 133 Y C 1.412 177.303 175.900 -0.016 0.000 1.199 133 Y CA -0.462 57.597 58.100 -0.068 0.000 1.206 133 Y CB 1.005 39.468 38.460 0.006 0.000 1.229 133 Y HN 0.746 nan 8.280 nan 0.000 0.480 134 E N 0.325 120.598 120.200 0.122 0.000 2.077 134 E HA -0.115 4.237 4.350 0.004 0.000 0.193 134 E C -0.404 176.259 176.600 0.105 0.000 0.989 134 E CA 1.125 57.613 56.400 0.146 0.000 0.800 134 E CB 0.017 29.803 29.700 0.144 0.000 0.746 134 E HN 0.318 nan 8.360 nan 0.000 0.452 135 L N 2.098 123.381 121.223 0.100 0.000 2.322 135 L HA 0.214 4.556 4.340 0.004 0.000 0.279 135 L C 0.293 177.153 176.870 -0.017 0.000 1.036 135 L CA -0.534 54.331 54.840 0.041 0.000 0.807 135 L CB 1.623 43.705 42.059 0.038 0.000 1.226 135 L HN 0.205 nan 8.230 nan 0.000 0.433 136 S N 1.578 117.239 115.700 -0.065 0.000 2.572 136 S HA 0.015 4.487 4.470 0.004 0.000 0.262 136 S C 0.516 174.958 174.600 -0.263 0.000 1.375 136 S CA 0.321 58.429 58.200 -0.153 0.000 0.996 136 S CB -0.506 62.618 63.200 -0.127 0.000 0.892 136 S HN 0.760 nan 8.310 nan 0.000 0.562 137 N N -0.413 117.998 118.700 -0.481 0.000 2.701 137 N HA -0.243 4.499 4.740 0.004 0.000 0.250 137 N C -1.009 174.132 175.510 -0.615 0.000 1.046 137 N CA 0.620 53.257 53.050 -0.689 0.000 0.733 137 N CB -1.876 36.410 38.487 -0.334 0.000 0.973 137 N HN 0.757 nan 8.380 nan 0.000 0.541 138 Y N -3.554 116.482 120.300 -0.440 0.000 3.380 138 Y HA -0.273 4.279 4.550 0.004 0.000 0.211 138 Y C 0.625 176.109 175.900 -0.694 0.000 1.394 138 Y CA 0.573 58.029 58.100 -1.073 0.000 1.479 138 Y CB -2.371 35.413 38.460 -1.127 0.000 1.483 138 Y HN 0.345 nan 8.280 nan 0.000 0.566 139 R N -0.065 120.341 120.500 -0.157 0.000 3.024 139 R HA 0.835 5.177 4.340 0.004 0.000 0.224 139 R C 1.196 177.613 176.300 0.196 0.000 1.490 139 R CA -0.633 55.501 56.100 0.056 0.000 1.057 139 R CB 0.583 30.901 30.300 0.031 0.000 1.723 139 R HN 0.539 nan 8.270 nan 0.000 0.520 140 G N 0.363 109.260 108.800 0.161 0.000 2.698 140 G HA2 -0.282 3.680 3.960 0.004 0.000 0.233 140 G HA3 -0.282 3.680 3.960 0.004 0.000 0.233 140 G C -0.877 174.092 174.900 0.115 0.000 1.352 140 G CA -0.452 44.726 45.100 0.130 0.000 0.879 140 G HN 0.503 nan 8.290 nan 0.000 0.567 141 R N 0.601 121.105 120.500 0.007 0.000 2.679 141 R HA 0.492 4.835 4.340 0.004 0.000 0.269 141 R C 0.784 176.761 176.300 -0.538 0.000 1.076 141 R CA 0.274 56.282 56.100 -0.154 0.000 1.160 141 R CB 0.551 30.787 30.300 -0.106 0.000 1.054 141 R HN 0.845 nan 8.270 nan 0.000 0.507 142 Q N 1.278 120.683 119.800 -0.658 0.000 2.433 142 Q HA 0.357 4.700 4.340 0.004 0.000 0.279 142 Q C -1.521 174.007 176.000 -0.787 0.000 1.105 142 Q CA -0.930 54.317 55.803 -0.927 0.000 0.815 142 Q CB 1.879 30.097 28.738 -0.867 0.000 1.403 142 Q HN 0.565 nan 8.270 nan 0.000 0.435 143 Y N 0.412 120.621 120.300 -0.151 0.000 2.373 143 Y HA 0.407 4.959 4.550 0.004 0.000 0.336 143 Y C -0.666 175.220 175.900 -0.023 0.000 0.979 143 Y CA -1.049 57.056 58.100 0.009 0.000 1.080 143 Y CB 1.745 40.252 38.460 0.079 0.000 1.190 143 Y HN 0.637 nan 8.280 nan 0.000 0.446 144 L N 4.891 126.245 121.223 0.218 0.000 2.313 144 L HA 0.473 4.815 4.340 0.004 0.000 0.282 144 L C -1.131 175.868 176.870 0.214 0.000 1.092 144 L CA 0.038 54.986 54.840 0.181 0.000 0.831 144 L CB 0.108 42.297 42.059 0.217 0.000 1.159 144 L HN 0.592 nan 8.230 nan 0.000 0.442 145 L N 6.695 127.989 121.223 0.118 0.000 2.282 145 L HA 0.519 4.861 4.340 0.004 0.000 0.288 145 L C -0.008 176.932 176.870 0.117 0.000 1.033 145 L CA -0.291 54.557 54.840 0.013 0.000 0.807 145 L CB 1.363 43.322 42.059 -0.168 0.000 1.209 145 L HN 0.698 nan 8.230 nan 0.000 0.423 146 M N 3.644 123.341 119.600 0.161 0.000 2.821 146 M HA 0.528 5.011 4.480 0.004 0.000 0.304 146 M C -2.444 173.968 176.300 0.188 0.000 1.233 146 M CA -1.917 53.483 55.300 0.166 0.000 0.851 146 M CB 2.226 34.906 32.600 0.134 0.000 1.723 146 M HN 0.251 nan 8.290 nan 0.000 0.493 147 P HA 0.277 nan 4.420 nan 0.000 0.268 147 P C -0.221 177.201 177.300 0.204 0.000 1.204 147 P CA 0.477 63.671 63.100 0.157 0.000 0.768 147 P CB 0.453 32.215 31.700 0.102 0.000 0.842 148 G N 0.444 109.385 108.800 0.236 0.000 2.346 148 G HA2 0.335 4.298 3.960 0.004 0.000 0.294 148 G HA3 0.335 4.298 3.960 0.004 0.000 0.294 148 G C -1.287 173.863 174.900 0.418 0.000 1.294 148 G CA -0.224 45.042 45.100 0.277 0.000 0.962 148 G HN 0.624 nan 8.290 nan 0.000 0.508 149 D N -1.152 119.463 120.400 0.359 0.000 2.304 149 D HA 0.595 5.237 4.640 0.004 0.000 0.250 149 D C -0.751 175.819 176.300 0.449 0.000 1.107 149 D CA 0.027 54.287 54.000 0.434 0.000 0.885 149 D CB 0.800 41.746 40.800 0.243 0.000 1.192 149 D HN 0.705 nan 8.370 nan 0.000 0.436 150 Y N 1.132 121.642 120.300 0.350 0.000 2.662 150 Y HA 0.280 4.832 4.550 0.003 0.000 0.358 150 Y C 1.521 177.591 175.900 0.283 0.000 1.041 150 Y CA -0.999 57.280 58.100 0.298 0.000 1.184 150 Y CB 1.231 39.943 38.460 0.419 0.000 1.114 150 Y HN 0.506 nan 8.280 nan 0.000 0.650 151 R N 1.505 122.063 120.500 0.097 0.000 2.323 151 R HA 0.120 4.463 4.340 0.004 0.000 0.198 151 R C 0.372 176.652 176.300 -0.033 0.000 0.988 151 R CA 0.350 56.413 56.100 -0.062 0.000 1.041 151 R CB 0.145 30.275 30.300 -0.285 0.000 0.926 151 R HN 0.593 nan 8.270 nan 0.000 0.476 152 R N -1.526 118.922 120.500 -0.087 0.000 2.764 152 R HA 0.022 4.364 4.340 0.004 0.000 0.276 152 R C 0.235 176.171 176.300 -0.606 0.000 1.021 152 R CA -0.747 55.231 56.100 -0.203 0.000 0.870 152 R CB -0.019 30.127 30.300 -0.258 0.000 1.293 152 R HN -0.057 nan 8.270 nan 0.000 0.469 153 Y N 0.305 120.114 120.300 -0.820 0.000 2.395 153 Y HA 0.050 4.602 4.550 0.004 0.000 0.293 153 Y C 1.842 177.012 175.900 -1.216 0.000 1.123 153 Y CA 1.066 58.210 58.100 -1.593 0.000 1.227 153 Y CB -0.235 37.679 38.460 -0.909 0.000 1.012 153 Y HN 0.521 nan 8.280 nan 0.000 0.552 154 Q N 0.477 119.693 119.800 -0.974 0.000 2.369 154 Q HA -0.122 4.221 4.340 0.004 0.000 0.206 154 Q C 0.392 176.112 176.000 -0.468 0.000 0.963 154 Q CA 1.233 56.657 55.803 -0.632 0.000 0.894 154 Q CB -0.475 27.933 28.738 -0.550 0.000 0.965 154 Q HN 0.575 nan 8.270 nan 0.000 0.475 155 D N 0.438 120.539 120.400 -0.498 0.000 2.363 155 D HA -0.052 4.590 4.640 0.004 0.000 0.226 155 D C 0.992 177.220 176.300 -0.120 0.000 1.020 155 D CA 0.427 54.226 54.000 -0.336 0.000 0.892 155 D CB -0.191 40.361 40.800 -0.413 0.000 0.900 155 D HN 0.625 nan 8.370 nan 0.000 0.531 156 W N 0.441 121.809 121.300 0.112 0.000 3.132 156 W HA 0.482 5.144 4.660 0.003 0.000 0.364 156 W C 0.601 177.180 176.519 0.099 0.000 1.129 156 W CA -0.721 56.774 57.345 0.249 0.000 1.815 156 W CB -0.515 29.111 29.460 0.275 0.000 1.099 156 W HN -0.054 nan 8.180 nan 0.000 0.605 157 G N 1.643 110.507 108.800 0.107 0.000 2.694 157 G HA2 0.321 4.284 3.960 0.004 0.000 0.247 157 G HA3 0.321 4.284 3.960 0.004 0.000 0.247 157 G C -0.318 174.630 174.900 0.081 0.000 0.989 157 G CA -0.218 44.950 45.100 0.113 0.000 1.252 157 G HN 1.203 nan 8.290 nan 0.000 0.483 158 A N 2.018 124.808 122.820 -0.050 0.000 2.459 158 A HA 0.863 5.186 4.320 0.004 0.000 0.296 158 A C 0.949 178.653 177.584 0.200 0.000 1.039 158 A CA 0.542 52.597 52.037 0.030 0.000 0.698 158 A CB 1.060 20.006 19.000 -0.089 0.000 1.261 158 A HN 1.088 nan 8.150 nan 0.000 0.405 159 T N 1.097 115.777 114.554 0.211 0.000 3.007 159 T HA -0.033 4.320 4.350 0.004 0.000 0.270 159 T C 0.737 175.566 174.700 0.215 0.000 1.107 159 T CA 1.803 64.049 62.100 0.242 0.000 1.118 159 T CB -0.653 68.307 68.868 0.154 0.000 0.889 159 T HN 0.926 nan 8.240 nan 0.000 0.506 160 N N -0.608 118.042 118.700 -0.083 0.000 2.902 160 N HA 0.589 5.331 4.740 0.004 0.000 0.268 160 N C 0.317 175.292 175.510 -0.893 0.000 1.450 160 N CA -0.453 52.198 53.050 -0.665 0.000 0.819 160 N CB 0.689 39.032 38.487 -0.240 0.000 1.540 160 N HN -0.133 nan 8.380 nan 0.000 0.545 161 A N -0.771 121.508 122.820 -0.902 0.000 2.178 161 A HA 0.188 4.510 4.320 0.004 0.000 0.211 161 A C 0.598 178.122 177.584 -0.100 0.000 1.157 161 A CA -0.019 51.743 52.037 -0.458 0.000 0.780 161 A CB -0.606 17.861 19.000 -0.887 0.000 0.828 161 A HN 0.562 nan 8.150 nan 0.000 0.476 162 R N 0.028 120.490 120.500 -0.063 0.000 2.485 162 R HA 0.227 4.569 4.340 0.004 0.000 0.304 162 R C -1.121 175.217 176.300 0.062 0.000 0.934 162 R CA 0.546 56.657 56.100 0.018 0.000 1.102 162 R CB 0.110 30.443 30.300 0.055 0.000 0.906 162 R HN 0.172 nan 8.270 nan 0.000 0.407 163 V N 1.454 121.383 119.914 0.025 0.000 2.932 163 V HA 0.540 4.662 4.120 0.004 0.000 0.307 163 V C 0.577 176.680 176.094 0.015 0.000 1.147 163 V CA -0.481 61.827 62.300 0.013 0.000 0.951 163 V CB 2.147 33.914 31.823 -0.095 0.000 1.031 163 V HN 0.941 nan 8.190 nan 0.000 0.426 164 G N 1.606 110.422 108.800 0.027 0.000 2.800 164 G HA2 0.378 4.341 3.960 0.004 0.000 0.180 164 G HA3 0.378 4.341 3.960 0.004 0.000 0.180 164 G C 0.164 175.051 174.900 -0.022 0.000 1.297 164 G CA 0.737 45.841 45.100 0.006 0.000 0.884 164 G HN 0.807 nan 8.290 nan 0.000 0.869 165 S N -0.528 115.185 115.700 0.023 0.000 2.667 165 S HA 0.842 5.315 4.470 0.004 0.000 0.292 165 S C -1.235 173.473 174.600 0.180 0.000 1.126 165 S CA -0.862 57.350 58.200 0.020 0.000 0.881 165 S CB 2.385 65.492 63.200 -0.155 0.000 1.132 165 S HN 0.923 nan 8.310 nan 0.000 0.492 166 L N 1.075 122.469 121.223 0.286 0.000 2.737 166 L HA 0.582 4.924 4.340 0.004 0.000 0.261 166 L C -0.914 176.110 176.870 0.257 0.000 0.949 166 L CA -0.417 54.541 54.840 0.197 0.000 0.952 166 L CB 1.242 43.242 42.059 -0.097 0.000 1.337 166 L HN 1.011 nan 8.230 nan 0.000 0.430 167 R N 3.152 123.702 120.500 0.083 0.000 2.919 167 R HA 0.678 5.021 4.340 0.004 0.000 0.260 167 R C -0.378 175.810 176.300 -0.186 0.000 1.067 167 R CA -0.843 55.176 56.100 -0.134 0.000 1.003 167 R CB 1.524 31.467 30.300 -0.595 0.000 1.192 167 R HN 0.729 nan 8.270 nan 0.000 0.488 168 R N 0.044 120.260 120.500 -0.473 0.000 2.075 168 R HA 0.024 4.366 4.340 0.004 0.000 0.226 168 R C 0.192 176.191 176.300 -0.502 0.000 1.114 168 R CA 1.143 56.718 56.100 -0.876 0.000 0.972 168 R CB -0.492 28.872 30.300 -1.560 0.000 0.869 168 R HN 0.556 nan 8.270 nan 0.000 0.437 169 V N 0.369 120.086 119.914 -0.328 0.000 3.556 169 V HA -0.161 3.961 4.120 0.004 0.000 0.463 169 V C -0.767 175.263 176.094 -0.106 0.000 0.681 169 V CA -0.093 62.161 62.300 -0.078 0.000 1.957 169 V CB -1.173 30.734 31.823 0.139 0.000 2.397 169 V HN 0.053 nan 8.190 nan 0.000 0.496 170 I N 0.000 120.518 120.570 -0.086 0.000 2.984 170 I HA 0.000 4.172 4.170 0.004 0.000 0.288 170 I CA 0.000 61.246 61.300 -0.089 0.000 1.566 170 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494