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 3da2_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMSRLSWGYR EHNGPIHWKE FFPIADGDQQ SPIEIKTKEV KYDSSLRPLS DATA SEQUENCE IKYDPSSAKI ISNSGHSFNV DFDDTENKSV LRGGPLTGSY RLRQVHLHWG DATA SEQUENCE SADDHGSEHI VDGVSYAAEL HVVHWNSDKY PSFVEAAHEP DGLAVLGVFL DATA SEQUENCE QIGEPNSQLQ KITDTLDSIK EKGKQTRFTN FDLLSLLPPS WDYWTYPGSL DATA SEQUENCE TVPPLLESVT WIVLKQPINI SSQQLAKFRS LLCTAEGEAA AFLVSNHRPP DATA SEQUENCE QPLKGRKVRA SF 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.700 174.600 0.167 0.000 1.055 0 S CA 0.000 58.277 58.200 0.128 0.000 1.107 0 S CB 0.000 63.238 63.200 0.063 0.000 0.593 1 M N 3.485 123.151 119.600 0.110 0.000 2.211 1 M HA 0.738 5.139 4.480 -0.130 0.000 0.356 1 M C 0.032 176.192 176.300 -0.233 0.000 1.216 1 M CA 0.641 55.962 55.300 0.035 0.000 1.134 1 M CB 0.959 33.638 32.600 0.131 0.000 1.564 1 M HN 0.470 nan 8.290 nan 0.000 0.463 2 S N 3.720 119.123 115.700 -0.495 0.000 2.790 2 S HA 0.518 4.910 4.470 -0.130 0.000 0.292 2 S C 0.249 174.302 174.600 -0.912 0.000 1.197 2 S CA -0.973 56.460 58.200 -1.279 0.000 0.851 2 S CB 1.028 63.861 63.200 -0.612 0.000 1.217 2 S HN 0.828 nan 8.310 nan 0.000 0.526 3 R N -0.889 119.164 120.500 -0.746 0.000 2.313 3 R HA 0.327 4.588 4.340 -0.130 0.000 0.199 3 R C 0.398 176.782 176.300 0.140 0.000 0.958 3 R CA 0.594 56.571 56.100 -0.204 0.000 1.047 3 R CB -0.401 29.823 30.300 -0.127 0.000 0.955 3 R HN 0.573 nan 8.270 nan 0.000 0.481 4 L N -2.183 119.071 121.223 0.052 0.000 2.766 4 L HA 0.201 4.462 4.340 -0.130 0.000 0.241 4 L C 1.089 177.995 176.870 0.060 0.000 1.080 4 L CA 0.785 55.696 54.840 0.117 0.000 0.909 4 L CB 0.670 42.753 42.059 0.041 0.000 1.277 4 L HN -0.165 nan 8.230 nan 0.000 0.510 5 S N 1.391 117.087 115.700 -0.008 0.000 2.519 5 S HA 0.122 4.514 4.470 -0.130 0.000 0.245 5 S C -0.141 174.445 174.600 -0.024 0.000 1.152 5 S CA -0.780 57.386 58.200 -0.057 0.000 1.175 5 S CB -0.314 62.858 63.200 -0.046 0.000 0.829 5 S HN 0.269 nan 8.310 nan 0.000 0.472 6 W N 0.744 122.014 121.300 -0.051 0.000 2.183 6 W HA 0.673 5.253 4.660 -0.133 0.000 0.348 6 W C 0.156 176.647 176.519 -0.047 0.000 1.257 6 W CA -0.189 57.104 57.345 -0.087 0.000 1.324 6 W CB -0.149 29.087 29.460 -0.375 0.000 1.144 6 W HN 0.309 nan 8.180 nan 0.000 0.622 7 G N 0.472 109.385 108.800 0.188 0.000 2.510 7 G HA2 0.364 4.246 3.960 -0.130 0.000 0.277 7 G HA3 0.364 4.246 3.960 -0.130 0.000 0.277 7 G C -1.931 172.951 174.900 -0.029 0.000 1.223 7 G CA -0.691 44.394 45.100 -0.026 0.000 0.887 7 G HN 0.462 nan 8.290 nan 0.000 0.485 8 Y N 0.449 120.890 120.300 0.235 0.000 2.675 8 Y HA 0.443 4.916 4.550 -0.128 0.000 0.248 8 Y C 1.478 177.416 175.900 0.063 0.000 1.161 8 Y CA -0.502 57.690 58.100 0.152 0.000 1.203 8 Y CB 0.744 39.274 38.460 0.116 0.000 1.262 8 Y HN 0.085 nan 8.280 nan 0.000 0.544 9 R N 0.554 121.132 120.500 0.130 0.000 2.531 9 R HA 0.120 4.382 4.340 -0.130 0.000 0.260 9 R C 1.438 177.781 176.300 0.072 0.000 1.144 9 R CA -0.283 55.878 56.100 0.101 0.000 1.171 9 R CB 0.621 30.991 30.300 0.117 0.000 1.199 9 R HN 0.234 nan 8.270 nan 0.000 0.594 10 E N 0.585 120.881 120.200 0.160 0.000 2.085 10 E HA -0.240 4.032 4.350 -0.130 0.000 0.194 10 E C 1.646 178.400 176.600 0.257 0.000 0.994 10 E CA 1.506 58.017 56.400 0.185 0.000 0.801 10 E CB 0.060 29.873 29.700 0.189 0.000 0.743 10 E HN 0.650 nan 8.360 nan 0.000 0.453 11 H N -0.495 118.654 119.070 0.133 0.000 2.512 11 H HA 0.019 4.497 4.556 -0.130 0.000 0.279 11 H C 0.875 176.201 175.328 -0.002 0.000 0.999 11 H CA 1.269 57.325 56.048 0.014 0.000 1.283 11 H CB -0.065 29.691 29.762 -0.010 0.000 1.421 11 H HN 0.236 nan 8.280 nan 0.000 0.554 12 N N 0.495 119.011 118.700 -0.306 0.000 2.194 12 N HA 0.147 4.809 4.740 -0.130 0.000 0.231 12 N C 0.771 176.419 175.510 0.230 0.000 1.247 12 N CA 0.162 53.181 53.050 -0.051 0.000 0.884 12 N CB 0.006 38.332 38.487 -0.269 0.000 1.146 12 N HN 0.272 nan 8.380 nan 0.000 0.516 13 G N 1.138 110.022 108.800 0.140 0.000 2.553 13 G HA2 0.285 4.167 3.960 -0.130 0.000 0.278 13 G HA3 0.285 4.167 3.960 -0.130 0.000 0.278 13 G C -1.481 173.022 174.900 -0.662 0.000 1.349 13 G CA -1.128 43.923 45.100 -0.082 0.000 1.037 13 G HN -0.070 nan 8.290 nan 0.000 0.508 14 P HA -0.126 nan 4.420 nan 0.000 0.217 14 P C 1.922 178.667 177.300 -0.925 0.000 1.151 14 P CA 0.985 62.984 63.100 -1.836 0.000 0.849 14 P CB 0.064 31.055 31.700 -1.181 0.000 0.787 15 I N -1.724 118.480 120.570 -0.609 0.000 2.454 15 I HA -0.240 3.852 4.170 -0.130 0.000 0.254 15 I C 1.984 177.874 176.117 -0.378 0.000 1.156 15 I CA 1.318 62.338 61.300 -0.468 0.000 1.433 15 I CB -0.556 37.118 38.000 -0.542 0.000 1.082 15 I HN 0.153 nan 8.210 nan 0.000 0.432 16 H N -1.570 117.438 119.070 -0.103 0.000 2.592 16 H HA 0.006 4.485 4.556 -0.129 0.000 0.265 16 H C 1.591 177.094 175.328 0.291 0.000 0.955 16 H CA 0.183 56.288 56.048 0.095 0.000 1.175 16 H CB 0.047 29.893 29.762 0.141 0.000 1.433 16 H HN 0.363 nan 8.280 nan 0.000 0.537 17 W N 2.711 124.120 121.300 0.182 0.000 2.374 17 W HA -0.146 4.437 4.660 -0.130 0.000 0.288 17 W C 2.315 178.991 176.519 0.261 0.000 1.218 17 W CA 1.004 58.483 57.345 0.224 0.000 1.245 17 W CB -0.390 29.094 29.460 0.040 0.000 1.126 17 W HN 0.329 nan 8.180 nan 0.000 0.545 18 K N 0.742 121.353 120.400 0.352 0.000 2.218 18 K HA -0.219 4.023 4.320 -0.130 0.000 0.205 18 K C 1.412 178.091 176.600 0.132 0.000 1.046 18 K CA 1.955 58.365 56.287 0.206 0.000 0.933 18 K CB -0.765 31.798 32.500 0.104 0.000 0.728 18 K HN 0.153 nan 8.250 nan 0.000 0.454 19 E N -0.040 120.256 120.200 0.160 0.000 2.118 19 E HA -0.142 4.129 4.350 -0.130 0.000 0.195 19 E C 1.262 177.653 176.600 -0.348 0.000 0.992 19 E CA 1.386 57.766 56.400 -0.034 0.000 0.804 19 E CB -0.123 29.635 29.700 0.096 0.000 0.741 19 E HN 0.440 nan 8.360 nan 0.000 0.458 20 F N -1.668 118.232 119.950 -0.083 0.000 2.727 20 F HA 0.215 4.663 4.527 -0.131 0.000 0.302 20 F C 0.170 175.491 175.800 -0.797 0.000 1.107 20 F CA -0.222 57.514 58.000 -0.440 0.000 1.277 20 F CB 0.867 39.537 39.000 -0.549 0.000 1.079 20 F HN -0.171 nan 8.300 nan 0.000 0.594 21 F N 0.595 120.619 119.950 0.123 0.000 2.564 21 F HA 0.399 4.848 4.527 -0.129 0.000 0.361 21 F C -2.068 173.745 175.800 0.023 0.000 1.161 21 F CA -2.465 55.552 58.000 0.029 0.000 1.198 21 F CB 0.464 39.433 39.000 -0.051 0.000 1.424 21 F HN -0.226 nan 8.300 nan 0.000 0.517 22 P HA -0.185 nan 4.420 nan 0.000 0.221 22 P C 1.920 179.260 177.300 0.067 0.000 1.145 22 P CA 0.990 64.121 63.100 0.051 0.000 0.795 22 P CB 0.338 32.039 31.700 0.001 0.000 0.775 23 I N -0.266 120.353 120.570 0.083 0.000 2.850 23 I HA -0.141 3.951 4.170 -0.130 0.000 0.266 23 I C 1.896 178.051 176.117 0.063 0.000 1.257 23 I CA 0.252 61.588 61.300 0.060 0.000 1.465 23 I CB -1.120 36.907 38.000 0.046 0.000 1.091 23 I HN -0.148 nan 8.210 nan 0.000 0.467 24 A N -0.384 122.495 122.820 0.099 0.000 2.032 24 A HA -0.218 4.024 4.320 -0.130 0.000 0.221 24 A C 1.726 179.342 177.584 0.054 0.000 1.165 24 A CA 2.069 54.165 52.037 0.098 0.000 0.645 24 A CB -0.547 18.550 19.000 0.161 0.000 0.807 24 A HN 0.466 nan 8.150 nan 0.000 0.453 25 D N -0.442 119.983 120.400 0.042 0.000 2.388 25 D HA 0.243 4.805 4.640 -0.130 0.000 0.221 25 D C 0.976 177.286 176.300 0.018 0.000 1.133 25 D CA 0.534 54.547 54.000 0.020 0.000 0.831 25 D CB -0.075 40.733 40.800 0.013 0.000 0.962 25 D HN 0.388 nan 8.370 nan 0.000 0.502 26 G N 0.163 108.978 108.800 0.025 0.000 2.653 26 G HA2 0.003 3.884 3.960 -0.130 0.000 0.265 26 G HA3 0.003 3.884 3.960 -0.130 0.000 0.265 26 G C 0.564 175.479 174.900 0.024 0.000 1.237 26 G CA -0.262 44.852 45.100 0.024 0.000 0.946 26 G HN -0.096 nan 8.290 nan 0.000 0.522 27 D N -0.829 119.587 120.400 0.028 0.000 2.350 27 D HA 0.068 4.630 4.640 -0.130 0.000 0.213 27 D C 0.982 177.311 176.300 0.048 0.000 1.031 27 D CA 0.602 54.621 54.000 0.030 0.000 0.861 27 D CB 0.552 41.369 40.800 0.027 0.000 0.926 27 D HN 0.407 nan 8.370 nan 0.000 0.520 28 Q N 0.647 120.484 119.800 0.061 0.000 2.506 28 Q HA 0.176 4.438 4.340 -0.130 0.000 0.380 28 Q C -0.354 175.715 176.000 0.114 0.000 0.867 28 Q CA -0.335 55.527 55.803 0.098 0.000 1.093 28 Q CB 1.274 30.070 28.738 0.096 0.000 1.388 28 Q HN 0.023 nan 8.270 nan 0.000 0.400 29 Q N 0.510 120.364 119.800 0.089 0.000 2.227 29 Q HA 0.491 4.753 4.340 -0.130 0.000 0.245 29 Q C -0.329 175.726 176.000 0.090 0.000 0.926 29 Q CA -0.008 55.842 55.803 0.077 0.000 0.895 29 Q CB 2.039 30.800 28.738 0.038 0.000 1.230 29 Q HN 0.140 nan 8.270 nan 0.000 0.450 30 S N 1.926 117.665 115.700 0.066 0.000 2.568 30 S HA 0.678 5.070 4.470 -0.130 0.000 0.293 30 S C -2.339 172.178 174.600 -0.138 0.000 1.089 30 S CA -1.069 57.111 58.200 -0.033 0.000 0.945 30 S CB 2.212 65.403 63.200 -0.015 0.000 1.077 30 S HN 0.440 nan 8.310 nan 0.000 0.485 31 P HA 0.680 nan 4.420 nan 0.000 0.321 31 P C -1.077 175.998 177.300 -0.376 0.000 1.304 31 P CA -0.688 62.028 63.100 -0.639 0.000 0.759 31 P CB 0.530 31.616 31.700 -1.024 0.000 1.385 32 I N -5.206 115.144 120.570 -0.367 0.000 2.918 32 I HA 0.514 4.606 4.170 -0.130 0.000 0.301 32 I C -0.942 175.071 176.117 -0.174 0.000 1.312 32 I CA -1.257 59.887 61.300 -0.260 0.000 1.007 32 I CB 2.636 40.378 38.000 -0.429 0.000 1.281 32 I HN 0.185 nan 8.210 nan 0.000 0.440 33 E N 4.549 124.650 120.200 -0.165 0.000 2.229 33 E HA 0.458 4.730 4.350 -0.130 0.000 0.283 33 E C -1.132 175.346 176.600 -0.203 0.000 1.030 33 E CA -0.694 55.622 56.400 -0.141 0.000 0.836 33 E CB 1.173 30.802 29.700 -0.118 0.000 1.068 33 E HN 0.614 nan 8.360 nan 0.000 0.401 34 I N 5.441 125.866 120.570 -0.240 0.000 2.308 34 I HA 0.112 4.204 4.170 -0.130 0.000 0.293 34 I C 0.088 176.032 176.117 -0.289 0.000 1.078 34 I CA -0.166 60.912 61.300 -0.370 0.000 1.292 34 I CB 0.587 38.187 38.000 -0.667 0.000 1.423 34 I HN 0.313 nan 8.210 nan 0.000 0.493 35 K N 4.681 124.958 120.400 -0.206 0.000 2.284 35 K HA 0.136 4.377 4.320 -0.130 0.000 0.287 35 K C 1.357 177.901 176.600 -0.093 0.000 1.081 35 K CA -0.164 56.049 56.287 -0.123 0.000 0.910 35 K CB 1.012 33.459 32.500 -0.088 0.000 1.088 35 K HN 0.670 nan 8.250 nan 0.000 0.478 36 T N 0.089 114.627 114.554 -0.026 0.000 2.821 36 T HA -0.132 4.140 4.350 -0.130 0.000 0.267 36 T C 1.448 176.227 174.700 0.131 0.000 1.046 36 T CA 0.848 63.004 62.100 0.092 0.000 1.139 36 T CB 0.003 69.019 68.868 0.247 0.000 0.871 36 T HN 0.442 nan 8.240 nan 0.000 0.454 37 K N 1.148 121.607 120.400 0.097 0.000 2.286 37 K HA -0.084 4.157 4.320 -0.130 0.000 0.203 37 K C 2.045 178.689 176.600 0.073 0.000 1.045 37 K CA 1.515 57.861 56.287 0.099 0.000 0.935 37 K CB -0.079 32.456 32.500 0.059 0.000 0.737 37 K HN 0.619 nan 8.250 nan 0.000 0.460 38 E N 0.353 120.563 120.200 0.018 0.000 2.474 38 E HA 0.042 4.314 4.350 -0.130 0.000 0.195 38 E C -0.261 176.307 176.600 -0.054 0.000 1.039 38 E CA -0.191 56.201 56.400 -0.012 0.000 0.881 38 E CB 0.692 30.370 29.700 -0.036 0.000 0.970 38 E HN -0.060 nan 8.360 nan 0.000 0.486 39 V N 2.215 122.068 119.914 -0.101 0.000 2.740 39 V HA -0.020 4.021 4.120 -0.130 0.000 0.303 39 V C 0.380 176.257 176.094 -0.362 0.000 1.054 39 V CA 0.230 62.373 62.300 -0.261 0.000 1.106 39 V CB 0.998 32.600 31.823 -0.369 0.000 0.957 39 V HN 0.046 nan 8.190 nan 0.000 0.486 40 K N 4.500 124.730 120.400 -0.283 0.000 2.263 40 K HA 0.284 4.526 4.320 -0.130 0.000 0.282 40 K C -1.251 175.189 176.600 -0.267 0.000 1.089 40 K CA -0.421 55.765 56.287 -0.167 0.000 0.907 40 K CB 0.238 32.702 32.500 -0.060 0.000 1.148 40 K HN 0.580 nan 8.250 nan 0.000 0.470 41 Y N 2.795 123.060 120.300 -0.058 0.000 2.539 41 Y HA 0.062 4.532 4.550 -0.134 0.000 0.352 41 Y C 0.251 176.108 175.900 -0.072 0.000 1.004 41 Y CA -0.375 57.658 58.100 -0.111 0.000 1.278 41 Y CB 0.510 38.891 38.460 -0.132 0.000 1.136 41 Y HN 0.506 nan 8.280 nan 0.000 0.528 42 D N 1.373 121.783 120.400 0.016 0.000 2.349 42 D HA 0.186 4.748 4.640 -0.130 0.000 0.232 42 D C 0.238 176.550 176.300 0.019 0.000 1.071 42 D CA -0.268 53.744 54.000 0.019 0.000 0.832 42 D CB 1.482 42.289 40.800 0.012 0.000 1.086 42 D HN 0.437 nan 8.370 nan 0.000 0.504 43 S N 1.396 117.112 115.700 0.027 0.000 2.561 43 S HA -0.099 4.293 4.470 -0.130 0.000 0.225 43 S C 1.685 176.300 174.600 0.025 0.000 0.977 43 S CA 0.581 58.794 58.200 0.022 0.000 0.926 43 S CB 0.014 63.226 63.200 0.020 0.000 0.769 43 S HN 0.591 nan 8.310 nan 0.000 0.533 44 S N 0.657 116.374 115.700 0.030 0.000 2.575 44 S HA 0.269 4.661 4.470 -0.130 0.000 0.215 44 S C 0.393 175.022 174.600 0.049 0.000 0.966 44 S CA -0.376 57.845 58.200 0.035 0.000 0.911 44 S CB -0.409 62.811 63.200 0.033 0.000 0.780 44 S HN 0.318 nan 8.310 nan 0.000 0.514 45 L N 2.562 123.820 121.223 0.059 0.000 2.416 45 L HA 0.353 4.615 4.340 -0.130 0.000 0.272 45 L C 0.811 177.747 176.870 0.110 0.000 1.161 45 L CA -0.370 54.532 54.840 0.105 0.000 0.845 45 L CB 0.562 42.693 42.059 0.121 0.000 1.119 45 L HN 0.171 nan 8.230 nan 0.000 0.464 46 R N 3.209 123.789 120.500 0.134 0.000 2.553 46 R HA 0.411 4.672 4.340 -0.130 0.000 0.263 46 R C -2.277 174.129 176.300 0.177 0.000 1.066 46 R CA -1.649 54.518 56.100 0.112 0.000 1.135 46 R CB 0.238 30.580 30.300 0.071 0.000 1.148 46 R HN 0.347 nan 8.270 nan 0.000 0.558 47 P HA 0.010 nan 4.420 nan 0.000 0.269 47 P C -0.588 176.816 177.300 0.172 0.000 1.215 47 P CA 0.000 63.212 63.100 0.186 0.000 0.780 47 P CB 0.458 32.230 31.700 0.120 0.000 0.898 48 L N 1.217 122.574 121.223 0.223 0.000 2.416 48 L HA 0.182 4.444 4.340 -0.130 0.000 0.272 48 L C 0.866 177.818 176.870 0.137 0.000 1.161 48 L CA 0.330 55.213 54.840 0.072 0.000 0.845 48 L CB 0.457 42.511 42.059 -0.008 0.000 1.119 48 L HN 0.374 nan 8.230 nan 0.000 0.464 49 S N 5.091 120.789 115.700 -0.004 0.000 2.530 49 S HA 0.640 5.032 4.470 -0.130 0.000 0.322 49 S C -0.659 173.852 174.600 -0.150 0.000 1.085 49 S CA -0.646 57.559 58.200 0.009 0.000 1.096 49 S CB 0.285 63.477 63.200 -0.014 0.000 0.988 49 S HN 0.420 nan 8.310 nan 0.000 0.466 50 I N 4.632 125.096 120.570 -0.176 0.000 2.466 50 I HA 0.511 4.603 4.170 -0.130 0.000 0.289 50 I C -0.311 175.572 176.117 -0.390 0.000 1.026 50 I CA -0.733 60.261 61.300 -0.511 0.000 1.078 50 I CB 2.088 39.485 38.000 -1.006 0.000 1.249 50 I HN 0.459 nan 8.210 nan 0.000 0.429 51 K N 6.530 126.656 120.400 -0.457 0.000 2.579 51 K HA 0.428 4.670 4.320 -0.130 0.000 0.250 51 K C -2.097 174.379 176.600 -0.207 0.000 0.952 51 K CA -0.548 55.591 56.287 -0.248 0.000 0.857 51 K CB 1.339 33.777 32.500 -0.103 0.000 1.123 51 K HN 0.410 nan 8.250 nan 0.000 0.433 52 Y N 1.830 122.096 120.300 -0.056 0.000 2.326 52 Y HA 0.192 4.663 4.550 -0.132 0.000 0.331 52 Y C 0.043 175.918 175.900 -0.041 0.000 0.962 52 Y CA -1.613 56.439 58.100 -0.080 0.000 1.167 52 Y CB 1.274 39.650 38.460 -0.141 0.000 1.148 52 Y HN 0.498 nan 8.280 nan 0.000 0.463 53 D N 5.527 126.017 120.400 0.150 0.000 2.339 53 D HA 0.149 4.711 4.640 -0.130 0.000 0.256 53 D C -1.819 174.548 176.300 0.112 0.000 1.214 53 D CA -1.878 52.184 54.000 0.102 0.000 0.877 53 D CB 1.825 42.679 40.800 0.090 0.000 1.111 53 D HN 0.236 nan 8.370 nan 0.000 0.478 54 P HA -0.141 nan 4.420 nan 0.000 0.220 54 P C 1.155 178.519 177.300 0.107 0.000 1.144 54 P CA 0.925 64.071 63.100 0.077 0.000 0.800 54 P CB 0.108 31.832 31.700 0.040 0.000 0.772 55 S N -2.468 113.288 115.700 0.093 0.000 2.603 55 S HA 0.043 4.435 4.470 -0.130 0.000 0.220 55 S C 1.809 176.483 174.600 0.124 0.000 0.967 55 S CA 0.495 58.746 58.200 0.085 0.000 0.920 55 S CB -1.013 62.222 63.200 0.059 0.000 0.773 55 S HN -0.016 nan 8.310 nan 0.000 0.529 56 S N 2.010 117.826 115.700 0.193 0.000 2.383 56 S HA 0.279 4.671 4.470 -0.130 0.000 0.227 56 S C 1.214 175.996 174.600 0.303 0.000 1.026 56 S CA 0.627 58.990 58.200 0.272 0.000 0.981 56 S CB -0.587 62.814 63.200 0.336 0.000 0.818 56 S HN 0.860 nan 8.310 nan 0.000 0.472 57 A N 1.882 124.866 122.820 0.273 0.000 2.511 57 A HA 0.254 4.496 4.320 -0.130 0.000 0.242 57 A C 1.066 178.627 177.584 -0.037 0.000 1.069 57 A CA -0.023 51.942 52.037 -0.120 0.000 0.763 57 A CB 0.256 19.273 19.000 0.029 0.000 1.001 57 A HN 0.595 nan 8.150 nan 0.000 0.498 58 K N 2.276 122.623 120.400 -0.087 0.000 2.412 58 K HA 0.416 4.658 4.320 -0.130 0.000 0.201 58 K C 0.422 177.032 176.600 0.016 0.000 1.275 58 K CA 0.410 56.690 56.287 -0.012 0.000 0.910 58 K CB 0.192 32.692 32.500 0.001 0.000 1.346 58 K HN 0.770 nan 8.250 nan 0.000 0.490 59 I N -1.488 119.073 120.570 -0.015 0.000 3.006 59 I HA 0.564 4.655 4.170 -0.130 0.000 0.306 59 I C -1.617 174.449 176.117 -0.084 0.000 1.250 59 I CA -1.404 59.899 61.300 0.005 0.000 0.996 59 I CB 2.447 40.441 38.000 -0.011 0.000 1.261 59 I HN 0.056 nan 8.210 nan 0.000 0.442 60 I N 2.845 123.344 120.570 -0.119 0.000 2.569 60 I HA 0.642 4.733 4.170 -0.130 0.000 0.296 60 I C -0.856 175.196 176.117 -0.108 0.000 1.028 60 I CA -0.101 61.044 61.300 -0.258 0.000 1.082 60 I CB 1.961 39.574 38.000 -0.644 0.000 1.264 60 I HN 0.854 nan 8.210 nan 0.000 0.429 61 S N 5.109 120.786 115.700 -0.038 0.000 2.549 61 S HA 0.433 4.825 4.470 -0.130 0.000 0.280 61 S C -0.968 173.671 174.600 0.064 0.000 1.109 61 S CA -0.862 57.343 58.200 0.008 0.000 0.905 61 S CB 1.565 64.773 63.200 0.013 0.000 1.081 61 S HN 0.630 nan 8.310 nan 0.000 0.477 62 N N 1.527 120.256 118.700 0.048 0.000 2.439 62 N HA 0.215 4.876 4.740 -0.130 0.000 0.249 62 N C 0.941 176.459 175.510 0.013 0.000 1.003 62 N CA -0.428 52.662 53.050 0.068 0.000 0.942 62 N CB 1.133 39.656 38.487 0.060 0.000 1.115 62 N HN 0.678 nan 8.380 nan 0.000 0.505 63 S N 2.136 117.843 115.700 0.010 0.000 2.522 63 S HA 0.130 4.522 4.470 -0.130 0.000 0.227 63 S C 1.412 175.846 174.600 -0.278 0.000 0.986 63 S CA 0.641 58.806 58.200 -0.058 0.000 0.929 63 S CB -0.191 63.038 63.200 0.048 0.000 0.769 63 S HN 0.826 nan 8.310 nan 0.000 0.529 64 G N 0.979 109.632 108.800 -0.245 0.000 2.268 64 G HA2 -0.289 3.593 3.960 -0.130 0.000 0.240 64 G HA3 -0.289 3.593 3.960 -0.130 0.000 0.240 64 G C 0.556 175.192 174.900 -0.439 0.000 1.010 64 G CA 0.456 45.321 45.100 -0.391 0.000 0.618 64 G HN 0.707 nan 8.290 nan 0.000 0.516 65 H N -0.517 118.512 119.070 -0.068 0.000 2.855 65 H HA 0.647 5.124 4.556 -0.131 0.000 0.259 65 H C 1.143 176.449 175.328 -0.036 0.000 0.972 65 H CA 0.801 56.841 56.048 -0.014 0.000 1.213 65 H CB 1.083 30.805 29.762 -0.067 0.000 1.451 65 H HN 0.482 nan 8.280 nan 0.000 0.484 66 S N -0.397 115.338 115.700 0.057 0.000 2.694 66 S HA 0.311 4.703 4.470 -0.130 0.000 0.273 66 S C -1.772 172.920 174.600 0.154 0.000 1.180 66 S CA -0.963 57.241 58.200 0.006 0.000 0.864 66 S CB -0.032 62.993 63.200 -0.290 0.000 1.198 66 S HN 0.182 nan 8.310 nan 0.000 0.499 67 F N 2.157 122.236 119.950 0.215 0.000 2.385 67 F HA 0.796 5.243 4.527 -0.132 0.000 0.336 67 F C -0.240 175.612 175.800 0.087 0.000 1.100 67 F CA -0.748 57.327 58.000 0.125 0.000 1.116 67 F CB 0.519 39.595 39.000 0.126 0.000 1.166 67 F HN 0.324 nan 8.300 nan 0.000 0.511 68 N N 2.968 121.790 118.700 0.204 0.000 2.407 68 N HA 0.377 5.039 4.740 -0.130 0.000 0.277 68 N C -1.310 174.259 175.510 0.098 0.000 0.995 68 N CA -0.572 52.550 53.050 0.120 0.000 0.903 68 N CB 2.253 40.799 38.487 0.098 0.000 1.218 68 N HN 0.516 nan 8.380 nan 0.000 0.487 69 V N 2.227 122.181 119.914 0.067 0.000 2.406 69 V HA 0.229 4.271 4.120 -0.130 0.000 0.272 69 V C -0.108 175.873 176.094 -0.189 0.000 1.043 69 V CA -0.490 61.707 62.300 -0.171 0.000 0.915 69 V CB 0.928 32.609 31.823 -0.236 0.000 0.988 69 V HN 0.474 nan 8.190 nan 0.000 0.466 70 D N 4.011 124.248 120.400 -0.272 0.000 2.185 70 D HA 0.610 5.172 4.640 -0.130 0.000 0.247 70 D C -0.675 175.419 176.300 -0.343 0.000 1.027 70 D CA -0.006 53.900 54.000 -0.156 0.000 0.861 70 D CB 1.860 42.621 40.800 -0.064 0.000 1.202 70 D HN 0.294 nan 8.370 nan 0.000 0.453 71 F N 0.127 120.092 119.950 0.024 0.000 2.546 71 F HA 0.165 4.614 4.527 -0.131 0.000 0.320 71 F C 0.821 176.651 175.800 0.049 0.000 1.076 71 F CA -1.111 56.917 58.000 0.046 0.000 0.928 71 F CB 1.411 40.419 39.000 0.013 0.000 1.189 71 F HN 0.081 nan 8.300 nan 0.000 0.465 72 D N 2.630 123.164 120.400 0.224 0.000 2.382 72 D HA -0.023 4.539 4.640 -0.130 0.000 0.259 72 D C -0.412 176.003 176.300 0.192 0.000 1.224 72 D CA 0.240 54.341 54.000 0.168 0.000 0.894 72 D CB 0.685 41.560 40.800 0.126 0.000 1.127 72 D HN 0.645 nan 8.370 nan 0.000 0.487 73 D N 1.946 122.473 120.400 0.210 0.000 2.894 73 D HA -0.033 4.529 4.640 -0.130 0.000 0.273 73 D C 1.077 177.541 176.300 0.272 0.000 1.328 73 D CA -0.368 53.787 54.000 0.258 0.000 0.845 73 D CB 0.072 41.137 40.800 0.442 0.000 1.072 73 D HN 0.295 nan 8.370 nan 0.000 0.484 74 T N -3.479 111.183 114.554 0.181 0.000 3.022 74 T HA 0.198 4.469 4.350 -0.130 0.000 0.250 74 T C 0.526 175.289 174.700 0.105 0.000 1.060 74 T CA 0.076 62.270 62.100 0.156 0.000 1.013 74 T CB 0.509 69.448 68.868 0.119 0.000 0.982 74 T HN 0.121 nan 8.240 nan 0.000 0.508 75 E N 0.545 120.793 120.200 0.079 0.000 2.423 75 E HA 0.435 4.707 4.350 -0.130 0.000 0.269 75 E C -0.735 175.872 176.600 0.011 0.000 0.948 75 E CA -1.029 55.397 56.400 0.042 0.000 0.802 75 E CB 1.124 30.851 29.700 0.045 0.000 1.339 75 E HN -0.101 nan 8.360 nan 0.000 0.445 76 N N 1.057 119.752 118.700 -0.008 0.000 2.575 76 N HA 0.087 4.749 4.740 -0.130 0.000 0.275 76 N C 0.148 175.655 175.510 -0.005 0.000 1.202 76 N CA 0.174 53.205 53.050 -0.032 0.000 0.945 76 N CB 0.320 38.775 38.487 -0.053 0.000 1.247 76 N HN 0.307 nan 8.380 nan 0.000 0.510 77 K N -0.411 120.002 120.400 0.021 0.000 2.103 77 K HA 0.102 4.344 4.320 -0.130 0.000 0.204 77 K C 0.043 176.676 176.600 0.055 0.000 1.052 77 K CA 0.731 57.041 56.287 0.038 0.000 0.945 77 K CB 0.272 32.806 32.500 0.056 0.000 0.722 77 K HN -0.067 nan 8.250 nan 0.000 0.443 78 S N 1.244 116.985 115.700 0.068 0.000 2.669 78 S HA 0.332 4.724 4.470 -0.130 0.000 0.315 78 S C -0.717 173.964 174.600 0.135 0.000 1.106 78 S CA -0.849 57.437 58.200 0.143 0.000 1.107 78 S CB 1.452 64.708 63.200 0.093 0.000 0.990 78 S HN 0.124 nan 8.310 nan 0.000 0.471 79 V N 1.394 121.374 119.914 0.110 0.000 3.049 79 V HA 0.807 4.849 4.120 -0.130 0.000 0.309 79 V C -1.350 174.704 176.094 -0.066 0.000 1.148 79 V CA -1.162 61.161 62.300 0.039 0.000 0.990 79 V CB 1.857 33.656 31.823 -0.041 0.000 1.039 79 V HN 0.558 nan 8.190 nan 0.000 0.430 80 L N 3.191 124.335 121.223 -0.133 0.000 2.313 80 L HA 0.860 5.122 4.340 -0.130 0.000 0.283 80 L C -0.106 176.646 176.870 -0.196 0.000 1.013 80 L CA -0.041 54.609 54.840 -0.318 0.000 0.816 80 L CB 1.372 43.005 42.059 -0.709 0.000 1.236 80 L HN 0.927 nan 8.230 nan 0.000 0.419 81 R N 2.858 123.247 120.500 -0.185 0.000 2.855 81 R HA 0.861 5.123 4.340 -0.130 0.000 0.266 81 R C -0.147 176.078 176.300 -0.125 0.000 1.034 81 R CA -0.644 55.392 56.100 -0.106 0.000 0.944 81 R CB 1.621 31.884 30.300 -0.061 0.000 1.219 81 R HN 0.951 nan 8.270 nan 0.000 0.474 82 G N -0.056 108.696 108.800 -0.080 0.000 2.542 82 G HA2 0.081 3.963 3.960 -0.130 0.000 0.235 82 G HA3 0.081 3.963 3.960 -0.130 0.000 0.235 82 G C 0.487 175.326 174.900 -0.101 0.000 1.286 82 G CA -0.079 44.989 45.100 -0.055 0.000 0.904 82 G HN 1.296 nan 8.290 nan 0.000 0.577 83 G N -0.584 108.187 108.800 -0.048 0.000 2.611 83 G HA2 -0.063 3.819 3.960 -0.130 0.000 0.301 83 G HA3 -0.063 3.819 3.960 -0.130 0.000 0.301 83 G C -0.367 174.537 174.900 0.006 0.000 1.233 83 G CA 1.804 46.869 45.100 -0.059 0.000 0.993 83 G HN 1.596 nan 8.290 nan 0.000 0.553 84 P HA 0.277 nan 4.420 nan 0.000 0.255 84 P C 0.670 177.935 177.300 -0.058 0.000 1.248 84 P CA 0.239 63.333 63.100 -0.011 0.000 0.807 84 P CB 0.039 31.739 31.700 -0.001 0.000 1.150 85 L N -0.163 120.990 121.223 -0.117 0.000 2.375 85 L HA 0.344 4.606 4.340 -0.130 0.000 0.271 85 L C 0.502 177.385 176.870 0.021 0.000 1.107 85 L CA -0.237 54.538 54.840 -0.109 0.000 0.806 85 L CB 0.732 42.625 42.059 -0.277 0.000 1.146 85 L HN -0.264 nan 8.230 nan 0.000 0.447 86 T N 1.722 116.343 114.554 0.112 0.000 2.758 86 T HA 0.593 4.865 4.350 -0.130 0.000 0.285 86 T C 0.387 175.167 174.700 0.133 0.000 0.981 86 T CA 0.287 62.443 62.100 0.092 0.000 0.965 86 T CB 1.424 70.331 68.868 0.065 0.000 0.927 86 T HN 1.012 nan 8.240 nan 0.000 0.448 87 G N 2.822 111.659 108.800 0.061 0.000 2.584 87 G HA2 -0.126 3.755 3.960 -0.130 0.000 0.229 87 G HA3 -0.126 3.755 3.960 -0.130 0.000 0.229 87 G C -0.190 174.740 174.900 0.049 0.000 1.320 87 G CA -0.244 44.860 45.100 0.007 0.000 0.891 87 G HN 0.954 nan 8.290 nan 0.000 0.573 88 S N -0.592 115.066 115.700 -0.069 0.000 2.478 88 S HA 0.725 5.117 4.470 -0.130 0.000 0.312 88 S C -0.956 173.523 174.600 -0.202 0.000 1.094 88 S CA -0.485 57.674 58.200 -0.067 0.000 1.081 88 S CB 0.725 63.858 63.200 -0.113 0.000 1.007 88 S HN 0.655 nan 8.310 nan 0.000 0.475 89 Y N 3.160 123.347 120.300 -0.189 0.000 2.328 89 Y HA 0.450 4.923 4.550 -0.129 0.000 0.337 89 Y C 0.569 176.352 175.900 -0.195 0.000 0.966 89 Y CA -0.779 57.205 58.100 -0.193 0.000 1.136 89 Y CB 1.170 39.532 38.460 -0.164 0.000 1.170 89 Y HN 0.562 nan 8.280 nan 0.000 0.470 90 R N 3.458 123.781 120.500 -0.296 0.000 2.349 90 R HA 0.377 4.638 4.340 -0.130 0.000 0.299 90 R C -0.956 175.286 176.300 -0.097 0.000 1.027 90 R CA -0.909 55.005 56.100 -0.309 0.000 0.958 90 R CB 0.674 30.555 30.300 -0.698 0.000 1.047 90 R HN 0.704 nan 8.270 nan 0.000 0.468 91 L N 3.936 125.158 121.223 -0.002 0.000 2.453 91 L HA 0.140 4.402 4.340 -0.130 0.000 0.272 91 L C 0.699 177.499 176.870 -0.117 0.000 1.182 91 L CA 0.679 55.402 54.840 -0.195 0.000 0.858 91 L CB 0.954 42.754 42.059 -0.432 0.000 1.120 91 L HN 0.791 nan 8.230 nan 0.000 0.474 92 R N 2.475 122.891 120.500 -0.140 0.000 2.437 92 R HA 0.362 4.624 4.340 -0.130 0.000 0.184 92 R C -0.392 175.963 176.300 0.093 0.000 0.850 92 R CA 0.422 56.541 56.100 0.031 0.000 1.073 92 R CB 0.185 30.469 30.300 -0.026 0.000 1.336 92 R HN 0.759 nan 8.270 nan 0.000 0.640 93 Q N -0.315 119.463 119.800 -0.036 0.000 2.391 93 Q HA 0.545 4.807 4.340 -0.130 0.000 0.279 93 Q C -1.870 174.062 176.000 -0.112 0.000 1.028 93 Q CA -0.906 54.922 55.803 0.041 0.000 0.836 93 Q CB 2.843 31.537 28.738 -0.073 0.000 1.414 93 Q HN 0.011 nan 8.270 nan 0.000 0.397 94 V N 3.089 123.006 119.914 0.005 0.000 2.604 94 V HA 0.610 4.651 4.120 -0.130 0.000 0.305 94 V C -1.079 174.809 176.094 -0.344 0.000 1.043 94 V CA -0.560 61.653 62.300 -0.145 0.000 0.888 94 V CB 1.576 33.537 31.823 0.229 0.000 0.995 94 V HN 0.905 nan 8.190 nan 0.000 0.429 95 H N 3.178 122.163 119.070 -0.141 0.000 2.960 95 H HA 0.878 5.355 4.556 -0.132 0.000 0.338 95 H C -1.442 173.563 175.328 -0.539 0.000 1.261 95 H CA -1.104 54.630 56.048 -0.524 0.000 1.136 95 H CB 1.544 31.079 29.762 -0.377 0.000 1.875 95 H HN 0.503 nan 8.280 nan 0.000 0.550 96 L N 1.022 121.870 121.223 -0.625 0.000 2.381 96 L HA 0.476 4.738 4.340 -0.130 0.000 0.268 96 L C -1.271 175.263 176.870 -0.560 0.000 0.997 96 L CA -0.335 54.269 54.840 -0.392 0.000 0.818 96 L CB 1.756 43.678 42.059 -0.228 0.000 1.310 96 L HN 0.787 nan 8.230 nan 0.000 0.416 97 H N 2.603 121.580 119.070 -0.155 0.000 2.572 97 H HA 0.567 5.044 4.556 -0.132 0.000 0.359 97 H C -1.487 173.828 175.328 -0.022 0.000 1.134 97 H CA -0.222 55.664 56.048 -0.270 0.000 1.187 97 H CB 1.682 31.317 29.762 -0.212 0.000 1.597 97 H HN 0.753 nan 8.280 nan 0.000 0.524 98 W N 0.962 122.278 121.300 0.027 0.000 3.018 98 W HA 0.677 5.255 4.660 -0.138 0.000 0.352 98 W C -0.841 175.699 176.519 0.035 0.000 1.230 98 W CA -1.299 56.033 57.345 -0.022 0.000 1.162 98 W CB 0.485 29.922 29.460 -0.039 0.000 1.483 98 W HN 0.720 nan 8.180 nan 0.000 0.584 99 G N -0.290 108.609 108.800 0.164 0.000 2.932 99 G HA2 0.416 4.297 3.960 -0.130 0.000 0.283 99 G HA3 0.416 4.297 3.960 -0.130 0.000 0.283 99 G C -0.183 174.800 174.900 0.139 0.000 1.336 99 G CA -0.506 44.643 45.100 0.082 0.000 1.056 99 G HN 0.567 nan 8.290 nan 0.000 0.522 100 S N -0.809 114.965 115.700 0.122 0.000 2.423 100 S HA 0.271 4.663 4.470 -0.130 0.000 0.231 100 S C 0.956 175.595 174.600 0.066 0.000 1.014 100 S CA 1.235 59.529 58.200 0.157 0.000 0.965 100 S CB -0.150 63.187 63.200 0.229 0.000 0.785 100 S HN 1.026 nan 8.310 nan 0.000 0.495 101 A N 0.196 122.968 122.820 -0.081 0.000 2.566 101 A HA 0.562 4.804 4.320 -0.130 0.000 0.292 101 A C -0.408 177.101 177.584 -0.124 0.000 1.112 101 A CA -0.633 51.382 52.037 -0.036 0.000 0.707 101 A CB 0.621 19.669 19.000 0.080 0.000 1.302 101 A HN 0.005 nan 8.150 nan 0.000 0.409 102 D N 0.366 120.746 120.400 -0.033 0.000 2.310 102 D HA -0.108 4.454 4.640 -0.130 0.000 0.212 102 D C 1.043 177.337 176.300 -0.009 0.000 0.965 102 D CA 1.858 55.847 54.000 -0.018 0.000 0.879 102 D CB -0.153 40.655 40.800 0.014 0.000 0.921 102 D HN 0.786 nan 8.370 nan 0.000 0.510 103 D N -0.556 119.859 120.400 0.026 0.000 2.363 103 D HA -0.115 4.447 4.640 -0.130 0.000 0.220 103 D C 0.908 177.282 176.300 0.122 0.000 0.994 103 D CA 0.685 54.730 54.000 0.075 0.000 0.890 103 D CB 0.060 40.931 40.800 0.117 0.000 0.906 103 D HN 0.321 nan 8.370 nan 0.000 0.530 104 H N -4.410 114.649 119.070 -0.018 0.000 2.948 104 H HA 0.555 5.024 4.556 -0.145 0.000 0.315 104 H C 0.380 175.650 175.328 -0.097 0.000 1.360 104 H CA -0.612 55.396 56.048 -0.067 0.000 1.125 104 H CB 1.178 30.901 29.762 -0.064 0.000 1.844 104 H HN 0.059 nan 8.280 nan 0.000 0.529 105 G N 0.287 108.903 108.800 -0.306 0.000 3.033 105 G HA2 -0.165 3.717 3.960 -0.130 0.000 0.208 105 G HA3 -0.165 3.717 3.960 -0.130 0.000 0.208 105 G C 0.189 174.878 174.900 -0.353 0.000 1.006 105 G CA 0.225 45.020 45.100 -0.509 0.000 0.808 105 G HN 1.080 nan 8.290 nan 0.000 0.499 106 S N 0.565 116.224 115.700 -0.067 0.000 2.573 106 S HA 0.451 4.842 4.470 -0.130 0.000 0.277 106 S C 0.984 175.626 174.600 0.070 0.000 1.346 106 S CA 0.757 59.044 58.200 0.146 0.000 1.034 106 S CB 1.763 65.219 63.200 0.427 0.000 0.879 106 S HN 0.383 nan 8.310 nan 0.000 0.528 107 E N 1.180 121.464 120.200 0.140 0.000 2.030 107 E HA -0.029 4.243 4.350 -0.130 0.000 0.189 107 E C -0.039 176.525 176.600 -0.060 0.000 0.974 107 E CA 0.756 57.163 56.400 0.011 0.000 0.807 107 E CB -0.269 29.366 29.700 -0.107 0.000 0.771 107 E HN 0.795 nan 8.360 nan 0.000 0.451 108 H N -0.013 119.160 119.070 0.172 0.000 2.790 108 H HA 0.108 4.582 4.556 -0.135 0.000 0.358 108 H C -0.092 175.382 175.328 0.244 0.000 1.103 108 H CA 0.171 56.333 56.048 0.189 0.000 1.426 108 H CB 0.624 30.535 29.762 0.248 0.000 1.424 108 H HN 0.025 nan 8.280 nan 0.000 0.599 109 I N 2.668 123.338 120.570 0.167 0.000 2.509 109 I HA 0.220 4.312 4.170 -0.130 0.000 0.293 109 I C -0.579 175.516 176.117 -0.038 0.000 1.020 109 I CA -0.726 60.587 61.300 0.022 0.000 1.088 109 I CB 1.810 39.787 38.000 -0.038 0.000 1.267 109 I HN 0.292 nan 8.210 nan 0.000 0.430 110 V N 4.615 124.467 119.914 -0.103 0.000 2.407 110 V HA 0.322 4.363 4.120 -0.130 0.000 0.291 110 V C -0.485 175.545 176.094 -0.107 0.000 1.018 110 V CA -0.681 61.538 62.300 -0.135 0.000 0.842 110 V CB 1.314 33.086 31.823 -0.085 0.000 0.996 110 V HN 0.804 nan 8.190 nan 0.000 0.426 111 D N 4.558 124.898 120.400 -0.101 0.000 2.697 111 D HA -0.200 4.362 4.640 -0.130 0.000 0.235 111 D C 1.387 177.643 176.300 -0.074 0.000 1.167 111 D CA 1.675 55.636 54.000 -0.066 0.000 0.656 111 D CB -0.934 39.852 40.800 -0.023 0.000 1.025 111 D HN 1.400 nan 8.370 nan 0.000 0.419 112 G N -2.089 106.660 108.800 -0.085 0.000 2.189 112 G HA2 -0.340 3.542 3.960 -0.130 0.000 0.267 112 G HA3 -0.340 3.542 3.960 -0.130 0.000 0.267 112 G C 0.443 175.278 174.900 -0.108 0.000 0.975 112 G CA 0.416 45.466 45.100 -0.084 0.000 0.644 112 G HN 0.618 nan 8.290 nan 0.000 0.537 113 V N 0.791 120.616 119.914 -0.148 0.000 2.427 113 V HA 0.704 4.746 4.120 -0.130 0.000 0.286 113 V C 0.470 176.383 176.094 -0.300 0.000 1.034 113 V CA 0.051 62.209 62.300 -0.235 0.000 0.893 113 V CB 1.752 33.396 31.823 -0.298 0.000 0.982 113 V HN 0.332 nan 8.190 nan 0.000 0.452 114 S N 3.573 119.108 115.700 -0.275 0.000 2.451 114 S HA 0.689 5.081 4.470 -0.130 0.000 0.301 114 S C -0.878 173.544 174.600 -0.297 0.000 1.116 114 S CA -0.418 57.663 58.200 -0.197 0.000 1.093 114 S CB 0.503 63.673 63.200 -0.050 0.000 1.017 114 S HN 0.474 nan 8.310 nan 0.000 0.482 115 Y N 1.615 121.842 120.300 -0.122 0.000 2.334 115 Y HA 0.449 4.992 4.550 -0.011 0.000 0.325 115 Y C 1.534 177.437 175.900 0.005 0.000 1.308 115 Y CA -0.080 57.985 58.100 -0.057 0.000 1.389 115 Y CB 0.538 38.967 38.460 -0.051 0.000 1.328 115 Y HN 0.767 nan 8.280 nan 0.000 0.532 116 A N 0.810 123.751 122.820 0.203 0.000 1.969 116 A HA 0.342 4.584 4.320 -0.130 0.000 0.218 116 A C 0.867 178.529 177.584 0.129 0.000 1.169 116 A CA 1.645 53.746 52.037 0.107 0.000 0.635 116 A CB -0.548 18.514 19.000 0.103 0.000 0.810 116 A HN 0.756 nan 8.150 nan 0.000 0.445 117 A N -1.784 121.158 122.820 0.204 0.000 2.557 117 A HA 0.682 4.924 4.320 -0.130 0.000 0.292 117 A C -1.042 176.691 177.584 0.248 0.000 1.139 117 A CA -0.170 51.988 52.037 0.202 0.000 0.665 117 A CB 0.778 19.881 19.000 0.171 0.000 1.285 117 A HN 0.224 nan 8.150 nan 0.000 0.433 118 E N -0.057 120.251 120.200 0.179 0.000 2.311 118 E HA 0.489 4.761 4.350 -0.130 0.000 0.281 118 E C -2.168 174.430 176.600 -0.003 0.000 0.905 118 E CA -0.527 55.953 56.400 0.133 0.000 0.778 118 E CB 1.658 31.469 29.700 0.187 0.000 1.240 118 E HN 0.669 nan 8.360 nan 0.000 0.410 119 L N 4.796 126.041 121.223 0.036 0.000 2.292 119 L HA 0.402 4.664 4.340 -0.130 0.000 0.284 119 L C -1.115 175.850 176.870 0.158 0.000 1.065 119 L CA -0.081 54.786 54.840 0.044 0.000 0.806 119 L CB 0.757 42.878 42.059 0.104 0.000 1.175 119 L HN 0.612 nan 8.230 nan 0.000 0.431 120 H N 3.782 122.953 119.070 0.169 0.000 2.481 120 H HA 0.490 4.967 4.556 -0.132 0.000 0.333 120 H C -0.936 174.330 175.328 -0.104 0.000 1.066 120 H CA -1.195 54.943 56.048 0.150 0.000 1.209 120 H CB 1.621 31.628 29.762 0.408 0.000 1.445 120 H HN 0.350 nan 8.280 nan 0.000 0.488 121 V N 5.252 125.182 119.914 0.027 0.000 2.311 121 V HA 0.129 4.171 4.120 -0.130 0.000 0.275 121 V C -0.040 175.864 176.094 -0.315 0.000 1.022 121 V CA -0.719 61.468 62.300 -0.189 0.000 0.830 121 V CB 0.972 32.729 31.823 -0.110 0.000 1.012 121 V HN 0.464 nan 8.190 nan 0.000 0.452 122 V N 5.470 125.139 119.914 -0.407 0.000 2.407 122 V HA 0.520 4.562 4.120 -0.130 0.000 0.278 122 V C -0.331 175.573 176.094 -0.317 0.000 1.037 122 V CA -0.430 61.730 62.300 -0.234 0.000 0.900 122 V CB 0.919 32.708 31.823 -0.056 0.000 0.983 122 V HN 0.975 nan 8.190 nan 0.000 0.459 123 H N 3.185 122.314 119.070 0.099 0.000 2.865 123 H HA 0.714 5.191 4.556 -0.131 0.000 0.372 123 H C -0.854 174.731 175.328 0.427 0.000 1.173 123 H CA -0.747 55.409 56.048 0.181 0.000 1.147 123 H CB 1.738 31.551 29.762 0.085 0.000 1.805 123 H HN 0.784 nan 8.280 nan 0.000 0.553 124 W N 0.674 122.201 121.300 0.378 0.000 2.936 124 W HA 0.403 4.984 4.660 -0.131 0.000 0.338 124 W C -0.922 175.617 176.519 0.034 0.000 1.121 124 W CA -0.922 56.600 57.345 0.296 0.000 1.209 124 W CB 1.147 30.821 29.460 0.357 0.000 1.420 124 W HN 0.488 nan 8.180 nan 0.000 0.516 125 N N 2.114 120.787 118.700 -0.044 0.000 2.466 125 N HA -0.004 4.657 4.740 -0.130 0.000 0.263 125 N C 1.070 176.462 175.510 -0.196 0.000 1.178 125 N CA 0.500 53.181 53.050 -0.615 0.000 0.983 125 N CB 0.599 38.727 38.487 -0.598 0.000 1.331 125 N HN 0.456 nan 8.380 nan 0.000 0.500 126 S N 1.306 116.700 115.700 -0.511 0.000 2.527 126 S HA 0.000 4.392 4.470 -0.130 0.000 0.222 126 S C 0.847 175.321 174.600 -0.211 0.000 0.985 126 S CA 0.212 58.167 58.200 -0.407 0.000 0.921 126 S CB 0.256 62.977 63.200 -0.799 0.000 0.772 126 S HN 0.333 nan 8.310 nan 0.000 0.529 127 D N 1.788 122.026 120.400 -0.270 0.000 2.277 127 D HA 0.112 4.674 4.640 -0.130 0.000 0.208 127 D C 1.680 177.839 176.300 -0.236 0.000 0.962 127 D CA 0.897 54.770 54.000 -0.212 0.000 0.865 127 D CB 0.069 40.745 40.800 -0.207 0.000 0.939 127 D HN 0.524 nan 8.370 nan 0.000 0.510 128 K N -1.265 118.917 120.400 -0.363 0.000 2.436 128 K HA 0.095 4.336 4.320 -0.130 0.000 0.198 128 K C -0.292 175.936 176.600 -0.620 0.000 1.174 128 K CA 0.087 56.014 56.287 -0.600 0.000 0.951 128 K CB 1.142 33.027 32.500 -1.025 0.000 1.040 128 K HN 0.010 nan 8.250 nan 0.000 0.536 129 Y N 0.535 120.882 120.300 0.078 0.000 2.485 129 Y HA 0.234 4.706 4.550 -0.131 0.000 0.345 129 Y C -1.933 174.103 175.900 0.226 0.000 0.998 129 Y CA -2.847 55.330 58.100 0.129 0.000 1.059 129 Y CB 1.046 39.589 38.460 0.139 0.000 1.234 129 Y HN -0.124 nan 8.280 nan 0.000 0.461 130 P HA 0.022 nan 4.420 nan 0.000 0.233 130 P C -0.378 177.024 177.300 0.170 0.000 1.167 130 P CA 0.795 64.021 63.100 0.211 0.000 0.770 130 P CB 0.662 32.429 31.700 0.112 0.000 0.837 131 S N -2.961 112.723 115.700 -0.027 0.000 2.597 131 S HA 0.238 4.629 4.470 -0.130 0.000 0.274 131 S C 0.242 174.254 174.600 -0.979 0.000 1.132 131 S CA -0.767 57.081 58.200 -0.586 0.000 0.835 131 S CB -0.137 62.905 63.200 -0.264 0.000 1.092 131 S HN -0.129 nan 8.310 nan 0.000 0.457 132 F N 2.073 121.024 119.950 -1.666 0.000 2.091 132 F HA -0.099 4.349 4.527 -0.131 0.000 0.299 132 F C 2.138 177.676 175.800 -0.438 0.000 1.103 132 F CA 2.541 59.861 58.000 -1.133 0.000 1.228 132 F CB -0.680 37.752 39.000 -0.948 0.000 0.984 132 F HN 0.456 nan 8.300 nan 0.000 0.477 133 V N 0.500 120.202 119.914 -0.353 0.000 2.282 133 V HA -0.347 3.694 4.120 -0.130 0.000 0.249 133 V C 2.413 178.373 176.094 -0.223 0.000 1.057 133 V CA 2.352 64.505 62.300 -0.245 0.000 1.032 133 V CB -0.842 30.917 31.823 -0.106 0.000 0.645 133 V HN 0.444 nan 8.190 nan 0.000 0.447 134 E N 0.844 120.907 120.200 -0.228 0.000 2.072 134 E HA -0.143 4.129 4.350 -0.130 0.000 0.191 134 E C 2.048 178.462 176.600 -0.310 0.000 0.985 134 E CA 1.719 57.998 56.400 -0.203 0.000 0.801 134 E CB -0.526 29.110 29.700 -0.106 0.000 0.750 134 E HN 0.492 nan 8.360 nan 0.000 0.452 135 A N 0.955 123.572 122.820 -0.338 0.000 1.933 135 A HA 0.018 4.260 4.320 -0.130 0.000 0.218 135 A C 2.440 179.800 177.584 -0.373 0.000 1.175 135 A CA 1.827 53.623 52.037 -0.402 0.000 0.628 135 A CB -1.010 18.016 19.000 0.044 0.000 0.814 135 A HN 0.415 nan 8.150 nan 0.000 0.444 136 A N -1.085 121.471 122.820 -0.440 0.000 2.131 136 A HA -0.128 4.113 4.320 -0.130 0.000 0.220 136 A C 1.505 178.825 177.584 -0.441 0.000 1.158 136 A CA 1.724 53.465 52.037 -0.493 0.000 0.665 136 A CB -0.684 17.886 19.000 -0.717 0.000 0.795 136 A HN 0.676 nan 8.150 nan 0.000 0.460 137 H N -0.433 118.457 119.070 -0.299 0.000 2.505 137 H HA 0.299 4.777 4.556 -0.129 0.000 0.286 137 H C -0.465 174.737 175.328 -0.210 0.000 1.072 137 H CA -0.197 55.722 56.048 -0.213 0.000 1.141 137 H CB 0.384 30.037 29.762 -0.181 0.000 1.550 137 H HN 0.331 nan 8.280 nan 0.000 0.547 138 E N 0.312 120.397 120.200 -0.193 0.000 2.212 138 E HA 0.175 4.447 4.350 -0.130 0.000 0.268 138 E C -1.857 174.699 176.600 -0.074 0.000 0.902 138 E CA -2.171 54.124 56.400 -0.175 0.000 0.779 138 E CB 2.036 31.476 29.700 -0.434 0.000 1.172 138 E HN 0.015 nan 8.360 nan 0.000 0.409 139 P HA -0.161 nan 4.420 nan 0.000 0.216 139 P C 0.488 177.820 177.300 0.054 0.000 1.150 139 P CA 1.365 64.478 63.100 0.021 0.000 0.837 139 P CB 0.259 31.985 31.700 0.042 0.000 0.786 140 D N -2.020 118.452 120.400 0.120 0.000 2.427 140 D HA 0.105 4.667 4.640 -0.130 0.000 0.224 140 D C 1.634 178.128 176.300 0.324 0.000 1.157 140 D CA -0.053 54.071 54.000 0.207 0.000 0.828 140 D CB -1.009 39.927 40.800 0.227 0.000 0.974 140 D HN 0.068 nan 8.370 nan 0.000 0.498 141 G N 0.270 109.183 108.800 0.189 0.000 2.408 141 G HA2 0.142 4.024 3.960 -0.130 0.000 0.215 141 G HA3 0.142 4.024 3.960 -0.130 0.000 0.215 141 G C 0.690 175.774 174.900 0.306 0.000 1.156 141 G CA 0.165 45.371 45.100 0.178 0.000 0.793 141 G HN 0.273 nan 8.290 nan 0.000 0.535 142 L N 0.033 121.388 121.223 0.220 0.000 2.333 142 L HA 0.765 5.027 4.340 -0.130 0.000 0.269 142 L C -0.510 176.396 176.870 0.060 0.000 1.010 142 L CA -1.121 53.850 54.840 0.218 0.000 0.818 142 L CB 2.421 44.504 42.059 0.040 0.000 1.306 142 L HN 0.041 nan 8.230 nan 0.000 0.430 143 A N 2.054 124.876 122.820 0.003 0.000 2.353 143 A HA 0.759 5.001 4.320 -0.130 0.000 0.299 143 A C -1.107 176.351 177.584 -0.209 0.000 1.089 143 A CA -0.457 51.395 52.037 -0.308 0.000 0.736 143 A CB 1.654 20.261 19.000 -0.654 0.000 1.195 143 A HN 0.361 nan 8.150 nan 0.000 0.447 144 V N 3.382 122.991 119.914 -0.508 0.000 2.409 144 V HA 0.374 4.415 4.120 -0.130 0.000 0.291 144 V C -0.528 175.348 176.094 -0.364 0.000 1.020 144 V CA -0.525 61.457 62.300 -0.529 0.000 0.848 144 V CB 1.394 32.502 31.823 -1.192 0.000 0.990 144 V HN 0.825 nan 8.190 nan 0.000 0.430 145 L N 4.984 126.157 121.223 -0.084 0.000 2.281 145 L HA 0.775 5.037 4.340 -0.130 0.000 0.285 145 L C 0.606 177.545 176.870 0.115 0.000 1.074 145 L CA 0.536 55.369 54.840 -0.011 0.000 0.817 145 L CB 0.910 42.986 42.059 0.028 0.000 1.168 145 L HN 0.720 nan 8.230 nan 0.000 0.434 146 G N 4.603 113.504 108.800 0.169 0.000 2.416 146 G HA2 0.605 4.487 3.960 -0.130 0.000 0.324 146 G HA3 0.605 4.487 3.960 -0.130 0.000 0.324 146 G C -1.596 173.295 174.900 -0.015 0.000 1.194 146 G CA -0.410 44.834 45.100 0.240 0.000 0.922 146 G HN 0.478 nan 8.290 nan 0.000 0.467 147 V N 2.697 122.595 119.914 -0.026 0.000 2.483 147 V HA 0.386 4.428 4.120 -0.130 0.000 0.297 147 V C -0.787 175.253 176.094 -0.091 0.000 1.027 147 V CA -0.860 61.399 62.300 -0.069 0.000 0.855 147 V CB 1.170 33.018 31.823 0.042 0.000 0.995 147 V HN 0.597 nan 8.190 nan 0.000 0.424 148 F N 4.595 124.541 119.950 -0.007 0.000 2.429 148 F HA 0.501 4.977 4.527 -0.085 0.000 0.348 148 F C 0.109 175.862 175.800 -0.078 0.000 1.109 148 F CA -0.491 57.430 58.000 -0.131 0.000 1.232 148 F CB 0.661 39.282 39.000 -0.632 0.000 1.157 148 F HN 0.203 nan 8.300 nan 0.000 0.564 149 L N 3.058 124.414 121.223 0.222 0.000 2.313 149 L HA 0.396 4.658 4.340 -0.130 0.000 0.283 149 L C -0.236 176.771 176.870 0.228 0.000 1.013 149 L CA -0.458 54.490 54.840 0.181 0.000 0.816 149 L CB 1.501 43.654 42.059 0.157 0.000 1.236 149 L HN 0.635 nan 8.230 nan 0.000 0.419 150 Q N 3.011 122.938 119.800 0.211 0.000 2.301 150 Q HA 0.611 4.872 4.340 -0.130 0.000 0.267 150 Q C -0.719 175.375 176.000 0.156 0.000 1.035 150 Q CA -1.020 54.930 55.803 0.244 0.000 0.856 150 Q CB 2.140 31.061 28.738 0.305 0.000 1.337 150 Q HN 0.282 nan 8.270 nan 0.000 0.450 151 I N 1.838 122.483 120.570 0.125 0.000 2.618 151 I HA 0.377 4.469 4.170 -0.130 0.000 0.284 151 I C 0.765 176.931 176.117 0.081 0.000 1.146 151 I CA 0.940 62.293 61.300 0.088 0.000 1.425 151 I CB -0.122 37.916 38.000 0.064 0.000 1.383 151 I HN 0.981 nan 8.210 nan 0.000 0.562 152 G N 6.340 115.183 108.800 0.072 0.000 2.510 152 G HA2 0.217 4.099 3.960 -0.130 0.000 0.277 152 G HA3 0.217 4.099 3.960 -0.130 0.000 0.277 152 G C -0.904 174.029 174.900 0.055 0.000 1.223 152 G CA -0.536 44.602 45.100 0.063 0.000 0.887 152 G HN 0.377 nan 8.290 nan 0.000 0.485 153 E N 1.479 121.709 120.200 0.051 0.000 2.414 153 E HA 0.239 4.511 4.350 -0.130 0.000 0.263 153 E C -2.093 174.538 176.600 0.051 0.000 1.000 153 E CA -1.170 55.257 56.400 0.045 0.000 0.914 153 E CB 0.534 30.259 29.700 0.042 0.000 0.948 153 E HN 0.047 nan 8.360 nan 0.000 0.444 154 P HA -0.093 nan 4.420 nan 0.000 0.263 154 P C -0.126 177.208 177.300 0.057 0.000 1.175 154 P CA 0.365 63.493 63.100 0.046 0.000 0.761 154 P CB 0.360 32.079 31.700 0.032 0.000 0.794 155 N N 1.710 120.453 118.700 0.072 0.000 2.457 155 N HA 0.072 4.734 4.740 -0.130 0.000 0.250 155 N C 0.876 176.436 175.510 0.084 0.000 0.982 155 N CA -0.151 52.950 53.050 0.084 0.000 0.941 155 N CB 0.563 39.114 38.487 0.107 0.000 1.120 155 N HN 0.209 nan 8.380 nan 0.000 0.505 156 S N 2.728 118.472 115.700 0.074 0.000 2.481 156 S HA -0.073 4.319 4.470 -0.130 0.000 0.231 156 S C 1.250 175.908 174.600 0.097 0.000 0.996 156 S CA 0.452 58.694 58.200 0.070 0.000 0.942 156 S CB 0.060 63.293 63.200 0.055 0.000 0.768 156 S HN 0.514 nan 8.310 nan 0.000 0.520 157 Q N 1.158 121.031 119.800 0.121 0.000 2.224 157 Q HA 0.181 4.443 4.340 -0.130 0.000 0.203 157 Q C 2.017 178.148 176.000 0.218 0.000 0.970 157 Q CA 0.823 56.727 55.803 0.170 0.000 0.865 157 Q CB -0.508 28.331 28.738 0.169 0.000 0.922 157 Q HN 0.596 nan 8.270 nan 0.000 0.445 158 L N 0.271 121.601 121.223 0.178 0.000 2.395 158 L HA -0.127 4.135 4.340 -0.130 0.000 0.218 158 L C 2.820 179.759 176.870 0.116 0.000 1.130 158 L CA 0.886 55.834 54.840 0.180 0.000 0.826 158 L CB -0.662 41.508 42.059 0.186 0.000 0.941 158 L HN 0.212 nan 8.230 nan 0.000 0.451 159 Q N 1.004 120.859 119.800 0.091 0.000 2.050 159 Q HA -0.286 3.976 4.340 -0.130 0.000 0.202 159 Q C 2.231 178.250 176.000 0.031 0.000 0.980 159 Q CA 2.074 57.900 55.803 0.039 0.000 0.840 159 Q CB -0.638 28.123 28.738 0.037 0.000 0.898 159 Q HN 0.465 nan 8.270 nan 0.000 0.424 160 K N -0.401 120.047 120.400 0.081 0.000 2.113 160 K HA -0.125 4.116 4.320 -0.130 0.000 0.208 160 K C 2.066 178.744 176.600 0.131 0.000 1.047 160 K CA 1.631 57.975 56.287 0.096 0.000 0.928 160 K CB -0.336 32.242 32.500 0.129 0.000 0.716 160 K HN 0.584 nan 8.250 nan 0.000 0.446 161 I N 0.311 120.898 120.570 0.029 0.000 2.235 161 I HA -0.225 3.867 4.170 -0.130 0.000 0.241 161 I C 2.436 178.386 176.117 -0.278 0.000 1.085 161 I CA 1.494 62.661 61.300 -0.221 0.000 1.378 161 I CB -0.500 37.283 38.000 -0.362 0.000 1.076 161 I HN 0.335 nan 8.210 nan 0.000 0.415 162 T N -2.053 112.367 114.554 -0.224 0.000 2.833 162 T HA -0.185 4.087 4.350 -0.130 0.000 0.269 162 T C 1.492 176.042 174.700 -0.249 0.000 1.054 162 T CA 1.357 63.247 62.100 -0.350 0.000 1.135 162 T CB -0.508 68.181 68.868 -0.299 0.000 0.869 162 T HN 0.176 nan 8.240 nan 0.000 0.466 163 D N 2.003 122.320 120.400 -0.139 0.000 2.221 163 D HA -0.084 4.478 4.640 -0.130 0.000 0.204 163 D C 2.418 178.658 176.300 -0.100 0.000 0.982 163 D CA 1.871 55.813 54.000 -0.097 0.000 0.857 163 D CB -0.510 40.263 40.800 -0.045 0.000 0.934 163 D HN 0.759 nan 8.370 nan 0.000 0.475 164 T N -2.044 112.439 114.554 -0.119 0.000 3.081 164 T HA 0.074 4.346 4.350 -0.130 0.000 0.255 164 T C 2.170 176.779 174.700 -0.153 0.000 1.113 164 T CA 0.004 62.038 62.100 -0.110 0.000 1.082 164 T CB -0.294 68.510 68.868 -0.107 0.000 0.939 164 T HN 0.103 nan 8.240 nan 0.000 0.506 165 L N 0.942 122.035 121.223 -0.217 0.000 2.191 165 L HA -0.031 4.231 4.340 -0.130 0.000 0.212 165 L C 2.237 179.029 176.870 -0.131 0.000 1.103 165 L CA 1.139 55.849 54.840 -0.216 0.000 0.769 165 L CB -0.564 41.285 42.059 -0.350 0.000 0.908 165 L HN 0.183 nan 8.230 nan 0.000 0.438 166 D N -0.416 119.917 120.400 -0.111 0.000 2.144 166 D HA -0.134 4.427 4.640 -0.130 0.000 0.199 166 D C 2.369 178.640 176.300 -0.048 0.000 0.984 166 D CA 1.152 55.111 54.000 -0.068 0.000 0.834 166 D CB -0.078 40.685 40.800 -0.061 0.000 0.955 166 D HN 0.120 nan 8.370 nan 0.000 0.465 167 S N 0.287 115.955 115.700 -0.053 0.000 2.419 167 S HA -0.122 4.270 4.470 -0.130 0.000 0.235 167 S C 1.710 176.290 174.600 -0.032 0.000 1.019 167 S CA 0.814 58.991 58.200 -0.038 0.000 0.982 167 S CB -0.228 62.950 63.200 -0.037 0.000 0.789 167 S HN 0.526 nan 8.310 nan 0.000 0.490 168 I N -1.891 118.657 120.570 -0.038 0.000 3.491 168 I HA 0.443 4.534 4.170 -0.130 0.000 0.332 168 I C 1.066 177.183 176.117 -0.001 0.000 1.565 168 I CA -0.432 60.856 61.300 -0.021 0.000 1.050 168 I CB 0.294 38.278 38.000 -0.028 0.000 1.348 168 I HN -0.092 nan 8.210 nan 0.000 0.506 169 K N 1.858 122.258 120.400 -0.000 0.000 2.032 169 K HA -0.083 4.159 4.320 -0.130 0.000 0.209 169 K C 0.260 176.880 176.600 0.033 0.000 1.048 169 K CA 1.484 57.787 56.287 0.026 0.000 0.927 169 K CB 0.160 32.676 32.500 0.027 0.000 0.712 169 K HN 0.446 nan 8.250 nan 0.000 0.441 170 E N 1.521 121.726 120.200 0.009 0.000 2.331 170 E HA 0.057 4.329 4.350 -0.130 0.000 0.272 170 E C -0.797 175.796 176.600 -0.011 0.000 1.036 170 E CA -0.091 56.305 56.400 -0.006 0.000 0.864 170 E CB 1.174 30.863 29.700 -0.017 0.000 1.035 170 E HN 0.063 nan 8.360 nan 0.000 0.408 171 K N 1.234 121.616 120.400 -0.029 0.000 2.511 171 K HA 0.055 4.296 4.320 -0.130 0.000 0.280 171 K C 0.733 177.304 176.600 -0.048 0.000 1.008 171 K CA 1.104 57.358 56.287 -0.054 0.000 1.050 171 K CB -0.154 32.289 32.500 -0.095 0.000 0.889 171 K HN 0.711 nan 8.250 nan 0.000 0.484 172 G N 2.840 111.615 108.800 -0.043 0.000 2.179 172 G HA2 -0.209 3.673 3.960 -0.130 0.000 0.260 172 G HA3 -0.209 3.673 3.960 -0.130 0.000 0.260 172 G C -0.249 174.641 174.900 -0.017 0.000 0.977 172 G CA -0.013 45.069 45.100 -0.030 0.000 0.641 172 G HN 0.535 nan 8.290 nan 0.000 0.533 173 K N 1.082 121.474 120.400 -0.013 0.000 2.270 173 K HA 0.453 4.695 4.320 -0.130 0.000 0.276 173 K C 0.756 177.350 176.600 -0.009 0.000 1.023 173 K CA 0.044 56.324 56.287 -0.011 0.000 0.955 173 K CB 1.116 33.609 32.500 -0.011 0.000 0.975 173 K HN 0.845 nan 8.250 nan 0.000 0.471 174 Q N -0.132 119.661 119.800 -0.011 0.000 2.423 174 Q HA 0.637 4.899 4.340 -0.130 0.000 0.278 174 Q C -1.113 174.880 176.000 -0.012 0.000 1.097 174 Q CA -0.875 54.919 55.803 -0.014 0.000 0.809 174 Q CB 1.944 30.677 28.738 -0.009 0.000 1.391 174 Q HN 0.364 nan 8.270 nan 0.000 0.428 175 T N 0.560 115.107 114.554 -0.013 0.000 2.909 175 T HA 0.405 4.677 4.350 -0.130 0.000 0.299 175 T C -0.792 173.930 174.700 0.036 0.000 1.073 175 T CA -0.851 61.254 62.100 0.007 0.000 0.999 175 T CB 1.700 70.573 68.868 0.009 0.000 1.098 175 T HN 0.687 nan 8.240 nan 0.000 0.477 176 R N 1.415 121.938 120.500 0.039 0.000 2.566 176 R HA 0.214 4.475 4.340 -0.130 0.000 0.273 176 R C -1.280 175.094 176.300 0.123 0.000 0.981 176 R CA 0.421 56.553 56.100 0.054 0.000 1.091 176 R CB 0.068 30.381 30.300 0.023 0.000 0.924 176 R HN 0.626 nan 8.270 nan 0.000 0.411 177 F N 4.408 124.308 119.950 -0.083 0.000 3.152 177 F HA 0.261 4.710 4.527 -0.130 0.000 0.367 177 F C -1.258 174.492 175.800 -0.082 0.000 1.272 177 F CA -0.122 57.814 58.000 -0.107 0.000 1.172 177 F CB 1.377 40.273 39.000 -0.172 0.000 1.552 177 F HN 0.689 nan 8.300 nan 0.000 0.616 178 T N 0.896 115.256 114.554 -0.324 0.000 2.804 178 T HA 0.348 4.620 4.350 -0.130 0.000 0.290 178 T C 0.161 174.735 174.700 -0.211 0.000 1.099 178 T CA -0.928 61.065 62.100 -0.179 0.000 1.011 178 T CB 1.749 70.576 68.868 -0.069 0.000 1.291 178 T HN 0.694 nan 8.240 nan 0.000 0.523 179 N N -0.188 118.475 118.700 -0.062 0.000 2.727 179 N HA -0.190 4.472 4.740 -0.130 0.000 0.249 179 N C -1.071 174.448 175.510 0.014 0.000 1.048 179 N CA -0.129 52.907 53.050 -0.023 0.000 0.714 179 N CB -0.754 37.706 38.487 -0.045 0.000 0.959 179 N HN 0.575 nan 8.380 nan 0.000 0.544 180 F N 1.802 121.677 119.950 -0.126 0.000 2.404 180 F HA 0.316 4.764 4.527 -0.132 0.000 0.358 180 F C 0.187 176.045 175.800 0.097 0.000 1.120 180 F CA -1.398 56.569 58.000 -0.056 0.000 1.144 180 F CB 0.777 39.795 39.000 0.030 0.000 1.133 180 F HN -0.019 nan 8.300 nan 0.000 0.495 181 D N 6.572 126.862 120.400 -0.182 0.000 2.558 181 D HA 0.032 4.594 4.640 -0.130 0.000 0.221 181 D C 1.161 177.153 176.300 -0.513 0.000 1.143 181 D CA -0.004 53.848 54.000 -0.246 0.000 1.010 181 D CB 0.140 40.910 40.800 -0.049 0.000 1.068 181 D HN 0.653 nan 8.370 nan 0.000 0.511 182 L N 3.834 124.573 121.223 -0.806 0.000 2.083 182 L HA -0.085 4.177 4.340 -0.130 0.000 0.209 182 L C 1.783 178.603 176.870 -0.083 0.000 1.083 182 L CA 1.440 55.887 54.840 -0.655 0.000 0.752 182 L CB -0.568 41.153 42.059 -0.563 0.000 0.899 182 L HN 0.389 nan 8.230 nan 0.000 0.433 183 L N -1.073 120.199 121.223 0.081 0.000 2.131 183 L HA -0.136 4.126 4.340 -0.130 0.000 0.210 183 L C 2.372 179.321 176.870 0.131 0.000 1.092 183 L CA 1.701 56.636 54.840 0.157 0.000 0.759 183 L CB -0.580 41.545 42.059 0.110 0.000 0.903 183 L HN 0.267 nan 8.230 nan 0.000 0.435 184 S N -0.945 114.799 115.700 0.073 0.000 2.481 184 S HA -0.054 4.338 4.470 -0.130 0.000 0.231 184 S C 1.664 176.330 174.600 0.109 0.000 0.996 184 S CA 0.685 58.938 58.200 0.088 0.000 0.942 184 S CB -0.239 62.997 63.200 0.060 0.000 0.768 184 S HN 0.359 nan 8.310 nan 0.000 0.520 185 L N 1.501 122.788 121.223 0.106 0.000 2.313 185 L HA 0.244 4.506 4.340 -0.130 0.000 0.214 185 L C 0.413 177.375 176.870 0.155 0.000 1.119 185 L CA 0.898 55.828 54.840 0.150 0.000 0.809 185 L CB -0.468 41.710 42.059 0.199 0.000 0.933 185 L HN 0.216 nan 8.230 nan 0.000 0.449 186 L N 1.269 122.589 121.223 0.162 0.000 2.473 186 L HA 0.203 4.465 4.340 -0.130 0.000 0.268 186 L C -1.723 175.282 176.870 0.226 0.000 1.215 186 L CA -1.710 53.238 54.840 0.180 0.000 0.823 186 L CB -0.399 41.763 42.059 0.173 0.000 1.099 186 L HN 0.043 nan 8.230 nan 0.000 0.483 187 P HA 0.172 nan 4.420 nan 0.000 0.274 187 P C -2.354 175.074 177.300 0.215 0.000 1.256 187 P CA -1.454 61.758 63.100 0.187 0.000 0.795 187 P CB 0.130 31.921 31.700 0.150 0.000 1.038 188 P HA -0.078 nan 4.420 nan 0.000 0.217 188 P C 0.780 178.004 177.300 -0.127 0.000 1.150 188 P CA 1.484 64.574 63.100 -0.017 0.000 0.832 188 P CB 0.013 31.696 31.700 -0.028 0.000 0.787 189 S N -1.098 114.585 115.700 -0.029 0.000 2.489 189 S HA 0.239 4.630 4.470 -0.130 0.000 0.291 189 S C -0.379 174.333 174.600 0.188 0.000 1.151 189 S CA -0.724 57.444 58.200 -0.054 0.000 1.082 189 S CB 0.160 63.320 63.200 -0.067 0.000 1.019 189 S HN 0.007 nan 8.310 nan 0.000 0.492 190 W N 2.173 123.454 121.300 -0.032 0.000 3.067 190 W HA 0.349 4.929 4.660 -0.134 0.000 0.417 190 W C -0.337 176.224 176.519 0.070 0.000 1.029 190 W CA -1.424 55.927 57.345 0.011 0.000 1.992 190 W CB -1.200 28.269 29.460 0.015 0.000 1.122 190 W HN 0.563 nan 8.180 nan 0.000 0.681 191 D N 1.168 121.636 120.400 0.115 0.000 2.472 191 D HA 0.109 4.671 4.640 -0.130 0.000 0.237 191 D C -0.061 176.190 176.300 -0.083 0.000 1.141 191 D CA 1.045 54.999 54.000 -0.078 0.000 0.875 191 D CB 0.475 41.014 40.800 -0.435 0.000 1.192 191 D HN 0.153 nan 8.370 nan 0.000 0.450 192 Y N -1.284 119.000 120.300 -0.027 0.000 2.638 192 Y HA 0.585 5.056 4.550 -0.132 0.000 0.335 192 Y C -1.413 174.498 175.900 0.020 0.000 1.155 192 Y CA -1.499 56.576 58.100 -0.042 0.000 1.046 192 Y CB 0.835 39.317 38.460 0.037 0.000 1.303 192 Y HN 0.245 nan 8.280 nan 0.000 0.460 193 W N 0.860 122.447 121.300 0.478 0.000 2.516 193 W HA 0.639 5.219 4.660 -0.135 0.000 0.343 193 W C -0.585 176.192 176.519 0.430 0.000 1.094 193 W CA -0.701 56.853 57.345 0.347 0.000 1.250 193 W CB 2.229 31.840 29.460 0.251 0.000 1.308 193 W HN 0.715 nan 8.180 nan 0.000 0.588 194 T N 2.022 116.925 114.554 0.581 0.000 2.916 194 T HA 0.648 4.920 4.350 -0.130 0.000 0.305 194 T C -1.678 173.270 174.700 0.413 0.000 1.119 194 T CA -0.282 62.072 62.100 0.424 0.000 1.008 194 T CB 1.343 70.398 68.868 0.312 0.000 1.129 194 T HN 0.340 nan 8.240 nan 0.000 0.480 195 Y N 1.938 122.358 120.300 0.199 0.000 2.624 195 Y HA 0.757 5.230 4.550 -0.129 0.000 0.334 195 Y C -3.194 172.821 175.900 0.191 0.000 1.155 195 Y CA -2.512 55.682 58.100 0.157 0.000 1.046 195 Y CB 0.902 39.433 38.460 0.120 0.000 1.316 195 Y HN 0.382 nan 8.280 nan 0.000 0.457 196 P HA 0.462 nan 4.420 nan 0.000 0.282 196 P C -0.399 176.964 177.300 0.105 0.000 1.262 196 P CA 0.519 63.644 63.100 0.042 0.000 0.773 196 P CB 1.728 33.485 31.700 0.096 0.000 0.879 197 G N 1.732 110.581 108.800 0.082 0.000 2.896 197 G HA2 0.613 4.495 3.960 -0.130 0.000 0.247 197 G HA3 0.613 4.495 3.960 -0.130 0.000 0.247 197 G C -1.036 173.993 174.900 0.216 0.000 1.187 197 G CA -0.291 44.954 45.100 0.242 0.000 0.837 197 G HN 0.653 nan 8.290 nan 0.000 0.559 198 S N -1.335 114.568 115.700 0.339 0.000 2.697 198 S HA 0.725 5.117 4.470 -0.130 0.000 0.289 198 S C -0.455 174.332 174.600 0.312 0.000 1.149 198 S CA -0.733 57.590 58.200 0.206 0.000 0.850 198 S CB 1.141 64.407 63.200 0.110 0.000 1.151 198 S HN 0.659 nan 8.310 nan 0.000 0.491 199 L N 1.644 122.931 121.223 0.107 0.000 2.483 199 L HA 0.219 4.481 4.340 -0.130 0.000 0.276 199 L C 1.785 178.711 176.870 0.094 0.000 1.213 199 L CA 0.141 55.038 54.840 0.095 0.000 0.843 199 L CB 0.439 42.457 42.059 -0.068 0.000 1.107 199 L HN 1.079 nan 8.230 nan 0.000 0.487 200 T N -1.467 113.171 114.554 0.140 0.000 3.107 200 T HA 0.224 4.496 4.350 -0.130 0.000 0.249 200 T C 0.131 174.840 174.700 0.015 0.000 1.096 200 T CA -0.064 62.087 62.100 0.085 0.000 1.012 200 T CB -0.221 68.691 68.868 0.072 0.000 0.977 200 T HN 0.387 nan 8.240 nan 0.000 0.527 201 V N -3.027 116.741 119.914 -0.242 0.000 2.962 201 V HA 0.721 4.763 4.120 -0.130 0.000 0.313 201 V C -3.268 172.131 176.094 -1.157 0.000 1.099 201 V CA -3.527 58.293 62.300 -0.799 0.000 0.971 201 V CB 1.739 33.227 31.823 -0.560 0.000 1.028 201 V HN -0.205 nan 8.190 nan 0.000 0.430 202 P HA 0.138 nan 4.420 nan 0.000 0.263 202 P C -2.186 174.354 177.300 -1.267 0.000 1.175 202 P CA -0.328 61.559 63.100 -2.022 0.000 0.761 202 P CB 0.109 29.937 31.700 -3.120 0.000 0.794 203 P HA 0.212 nan 4.420 nan 0.000 0.266 203 P C 0.098 177.130 177.300 -0.447 0.000 1.381 203 P CA 0.047 62.672 63.100 -0.792 0.000 0.940 203 P CB 0.202 31.724 31.700 -0.297 0.000 1.435 204 L N -2.318 118.667 121.223 -0.398 0.000 4.263 204 L HA -0.145 4.116 4.340 -0.130 0.000 0.393 204 L C 0.057 176.841 176.870 -0.143 0.000 1.123 204 L CA -0.097 54.590 54.840 -0.255 0.000 0.981 204 L CB -1.915 40.019 42.059 -0.208 0.000 2.145 204 L HN 0.036 nan 8.230 nan 0.000 0.656 205 L N 0.875 121.985 121.223 -0.187 0.000 2.490 205 L HA 0.019 4.281 4.340 -0.130 0.000 0.274 205 L C 1.220 178.027 176.870 -0.105 0.000 1.201 205 L CA 0.501 55.233 54.840 -0.180 0.000 0.869 205 L CB 0.223 42.083 42.059 -0.331 0.000 1.123 205 L HN 0.139 nan 8.230 nan 0.000 0.484 206 E N 1.673 121.832 120.200 -0.068 0.000 2.110 206 E HA 0.035 4.307 4.350 -0.130 0.000 0.300 206 E C 0.183 176.761 176.600 -0.037 0.000 1.278 206 E CA -0.078 56.311 56.400 -0.018 0.000 1.365 206 E CB 0.155 29.859 29.700 0.008 0.000 1.283 206 E HN 0.657 nan 8.360 nan 0.000 0.490 207 S N -1.128 114.532 115.700 -0.067 0.000 2.847 207 S HA 0.154 4.546 4.470 -0.130 0.000 0.254 207 S C 0.230 174.780 174.600 -0.084 0.000 1.039 207 S CA -0.489 57.660 58.200 -0.083 0.000 1.113 207 S CB 0.574 63.682 63.200 -0.154 0.000 1.092 207 S HN 0.036 nan 8.310 nan 0.000 0.620 208 V N 2.775 122.625 119.914 -0.107 0.000 2.370 208 V HA 0.427 4.469 4.120 -0.130 0.000 0.283 208 V C -0.069 175.867 176.094 -0.264 0.000 1.023 208 V CA -0.369 61.778 62.300 -0.256 0.000 0.857 208 V CB 1.302 32.855 31.823 -0.450 0.000 0.985 208 V HN 0.365 nan 8.190 nan 0.000 0.443 209 T N 5.131 119.510 114.554 -0.292 0.000 2.738 209 T HA 0.204 4.476 4.350 -0.130 0.000 0.294 209 T C -0.330 174.112 174.700 -0.430 0.000 0.914 209 T CA -0.001 61.924 62.100 -0.291 0.000 1.052 209 T CB -0.160 68.553 68.868 -0.259 0.000 0.897 209 T HN 0.563 nan 8.240 nan 0.000 0.522 210 W N 3.666 124.733 121.300 -0.388 0.000 2.266 210 W HA 0.492 5.077 4.660 -0.124 0.000 0.317 210 W C 0.079 176.460 176.519 -0.230 0.000 1.310 210 W CA -0.696 56.424 57.345 -0.376 0.000 1.207 210 W CB 0.366 29.424 29.460 -0.670 0.000 1.199 210 W HN 0.475 nan 8.180 nan 0.000 0.544 211 I N 4.739 125.335 120.570 0.042 0.000 2.466 211 I HA 0.191 4.283 4.170 -0.130 0.000 0.279 211 I C -0.817 175.369 176.117 0.115 0.000 1.033 211 I CA -0.751 60.550 61.300 0.002 0.000 1.123 211 I CB 0.916 38.736 38.000 -0.299 0.000 1.237 211 I HN -0.079 nan 8.210 nan 0.000 0.460 212 V N 6.851 126.919 119.914 0.257 0.000 2.370 212 V HA 0.381 4.423 4.120 -0.130 0.000 0.283 212 V C 0.324 176.590 176.094 0.287 0.000 1.023 212 V CA -0.616 61.806 62.300 0.203 0.000 0.857 212 V CB 1.712 33.633 31.823 0.163 0.000 0.985 212 V HN 0.487 nan 8.190 nan 0.000 0.443 213 L N 4.562 125.853 121.223 0.114 0.000 2.380 213 L HA 0.290 4.551 4.340 -0.130 0.000 0.273 213 L C 1.781 178.713 176.870 0.105 0.000 1.138 213 L CA -0.015 54.880 54.840 0.091 0.000 0.832 213 L CB 0.635 42.724 42.059 0.050 0.000 1.124 213 L HN 0.889 nan 8.230 nan 0.000 0.454 214 K N 3.147 123.454 120.400 -0.156 0.000 2.057 214 K HA -0.100 4.141 4.320 -0.130 0.000 0.206 214 K C 1.089 177.704 176.600 0.025 0.000 1.050 214 K CA 1.011 57.134 56.287 -0.274 0.000 0.935 214 K CB -0.278 31.663 32.500 -0.932 0.000 0.715 214 K HN 0.723 nan 8.250 nan 0.000 0.439 215 Q N 0.974 120.762 119.800 -0.019 0.000 2.294 215 Q HA 0.197 4.459 4.340 -0.130 0.000 0.257 215 Q C -2.523 173.523 176.000 0.078 0.000 0.955 215 Q CA -2.406 53.415 55.803 0.030 0.000 0.936 215 Q CB 1.157 29.900 28.738 0.009 0.000 1.188 215 Q HN 0.204 nan 8.270 nan 0.000 0.420 216 P HA 0.171 nan 4.420 nan 0.000 0.274 216 P C -0.650 176.701 177.300 0.085 0.000 1.246 216 P CA -0.169 62.960 63.100 0.048 0.000 0.795 216 P CB 0.541 32.227 31.700 -0.023 0.000 1.006 217 I N -1.840 118.789 120.570 0.099 0.000 2.982 217 I HA 0.584 4.676 4.170 -0.130 0.000 0.312 217 I C -0.333 175.853 176.117 0.116 0.000 1.041 217 I CA -1.084 60.281 61.300 0.108 0.000 1.053 217 I CB 1.536 39.607 38.000 0.118 0.000 1.248 217 I HN 0.012 nan 8.210 nan 0.000 0.471 218 N N 2.518 121.284 118.700 0.110 0.000 2.515 218 N HA 0.635 5.297 4.740 -0.130 0.000 0.279 218 N C -1.099 174.479 175.510 0.112 0.000 1.164 218 N CA -0.241 52.874 53.050 0.108 0.000 0.982 218 N CB 2.095 40.636 38.487 0.091 0.000 1.170 218 N HN 0.720 nan 8.380 nan 0.000 0.474 219 I N -0.196 120.439 120.570 0.109 0.000 2.692 219 I HA 0.213 4.305 4.170 -0.130 0.000 0.293 219 I C -0.257 175.911 176.117 0.085 0.000 1.200 219 I CA -0.501 60.863 61.300 0.107 0.000 1.036 219 I CB 1.548 39.622 38.000 0.124 0.000 1.258 219 I HN 0.595 nan 8.210 nan 0.000 0.421 220 S N 3.791 119.533 115.700 0.070 0.000 2.617 220 S HA 0.185 4.577 4.470 -0.130 0.000 0.269 220 S C 1.043 175.667 174.600 0.041 0.000 1.292 220 S CA 0.203 58.432 58.200 0.048 0.000 1.010 220 S CB 1.730 64.949 63.200 0.032 0.000 0.944 220 S HN 0.727 nan 8.310 nan 0.000 0.536 221 S N 0.488 116.204 115.700 0.027 0.000 2.383 221 S HA -0.183 4.209 4.470 -0.130 0.000 0.229 221 S C 1.934 176.530 174.600 -0.007 0.000 1.030 221 S CA 1.640 59.848 58.200 0.014 0.000 1.002 221 S CB -0.680 62.525 63.200 0.008 0.000 0.829 221 S HN 0.833 nan 8.310 nan 0.000 0.467 222 Q N 0.412 120.203 119.800 -0.014 0.000 2.187 222 Q HA -0.081 4.181 4.340 -0.130 0.000 0.199 222 Q C 1.955 177.918 176.000 -0.061 0.000 0.957 222 Q CA 1.317 57.096 55.803 -0.041 0.000 0.857 222 Q CB -0.445 28.270 28.738 -0.037 0.000 0.929 222 Q HN 0.692 nan 8.270 nan 0.000 0.453 223 Q N 0.256 120.037 119.800 -0.032 0.000 2.020 223 Q HA -0.154 4.108 4.340 -0.130 0.000 0.202 223 Q C 2.213 178.212 176.000 -0.002 0.000 0.982 223 Q CA 1.503 57.286 55.803 -0.032 0.000 0.838 223 Q CB -0.150 28.617 28.738 0.049 0.000 0.899 223 Q HN 0.263 nan 8.270 nan 0.000 0.423 224 L N 0.739 122.004 121.223 0.070 0.000 2.079 224 L HA -0.126 4.135 4.340 -0.130 0.000 0.210 224 L C 2.115 178.967 176.870 -0.029 0.000 1.081 224 L CA 2.016 56.923 54.840 0.112 0.000 0.752 224 L CB -0.876 41.217 42.059 0.058 0.000 0.896 224 L HN 0.158 nan 8.230 nan 0.000 0.433 225 A N -1.077 121.688 122.820 -0.091 0.000 2.070 225 A HA -0.205 4.037 4.320 -0.130 0.000 0.220 225 A C 2.272 179.712 177.584 -0.239 0.000 1.159 225 A CA 1.505 53.451 52.037 -0.152 0.000 0.656 225 A CB -0.477 18.451 19.000 -0.120 0.000 0.800 225 A HN 0.498 nan 8.150 nan 0.000 0.453 226 K N -1.127 119.087 120.400 -0.309 0.000 2.103 226 K HA -0.153 4.089 4.320 -0.130 0.000 0.207 226 K C 1.461 177.736 176.600 -0.542 0.000 1.048 226 K CA 1.637 57.656 56.287 -0.448 0.000 0.930 226 K CB -0.373 31.775 32.500 -0.586 0.000 0.716 226 K HN 0.545 nan 8.250 nan 0.000 0.444 227 F N 1.079 120.747 119.950 -0.470 0.000 2.234 227 F HA -0.058 4.391 4.527 -0.129 0.000 0.299 227 F C 2.141 177.581 175.800 -0.601 0.000 1.087 227 F CA 0.992 58.548 58.000 -0.739 0.000 1.340 227 F CB -0.165 37.952 39.000 -1.472 0.000 1.031 227 F HN -0.087 nan 8.300 nan 0.000 0.500 228 R N -0.425 119.875 120.500 -0.333 0.000 2.280 228 R HA -0.021 4.241 4.340 -0.130 0.000 0.207 228 R C 1.871 178.128 176.300 -0.071 0.000 1.043 228 R CA 1.059 57.129 56.100 -0.050 0.000 1.006 228 R CB -0.499 29.759 30.300 -0.071 0.000 0.885 228 R HN 0.179 nan 8.270 nan 0.000 0.467 229 S N 0.898 116.503 115.700 -0.159 0.000 2.489 229 S HA 0.075 4.467 4.470 -0.130 0.000 0.228 229 S C 0.892 175.610 174.600 0.197 0.000 0.995 229 S CA 0.142 58.266 58.200 -0.127 0.000 0.934 229 S CB 0.015 63.120 63.200 -0.159 0.000 0.771 229 S HN 0.175 nan 8.310 nan 0.000 0.522 230 L N 2.151 123.476 121.223 0.169 0.000 2.514 230 L HA 0.103 4.365 4.340 -0.130 0.000 0.280 230 L C -0.024 177.040 176.870 0.323 0.000 1.223 230 L CA 0.114 55.090 54.840 0.228 0.000 0.864 230 L CB 0.152 42.375 42.059 0.274 0.000 1.118 230 L HN 0.185 nan 8.230 nan 0.000 0.494 231 L N 2.643 123.985 121.223 0.199 0.000 2.343 231 L HA 0.198 4.460 4.340 -0.130 0.000 0.275 231 L C 0.867 177.780 176.870 0.071 0.000 1.056 231 L CA -0.729 54.176 54.840 0.109 0.000 0.804 231 L CB 1.555 43.610 42.059 -0.007 0.000 1.203 231 L HN 0.869 nan 8.230 nan 0.000 0.440 232 C N -1.966 117.361 119.300 0.044 0.000 2.697 232 C HA 0.225 4.607 4.460 -0.130 0.000 0.267 232 C C 1.069 176.014 174.990 -0.075 0.000 1.278 232 C CA -0.275 58.731 59.018 -0.020 0.000 1.708 232 C CB -1.597 26.159 27.740 0.025 0.000 1.860 232 C HN 0.806 nan 8.230 nan 0.000 0.589 233 T N -0.966 113.550 114.554 -0.063 0.000 2.912 233 T HA 0.755 5.027 4.350 -0.130 0.000 0.288 233 T C -0.126 174.533 174.700 -0.068 0.000 1.030 233 T CA 0.151 62.208 62.100 -0.071 0.000 1.020 233 T CB 1.803 70.629 68.868 -0.070 0.000 1.056 233 T HN 0.658 nan 8.240 nan 0.000 0.480 234 A N 0.933 123.714 122.820 -0.064 0.000 2.287 234 A HA 0.713 4.954 4.320 -0.130 0.000 0.273 234 A C 0.725 178.281 177.584 -0.046 0.000 1.091 234 A CA -0.241 51.763 52.037 -0.054 0.000 0.817 234 A CB -0.660 18.309 19.000 -0.051 0.000 1.069 234 A HN 1.362 nan 8.150 nan 0.000 0.492 235 E N -0.709 119.468 120.200 -0.038 0.000 2.465 235 E HA 0.412 4.683 4.350 -0.130 0.000 0.260 235 E C 1.365 177.946 176.600 -0.032 0.000 0.980 235 E CA 0.688 57.069 56.400 -0.033 0.000 0.927 235 E CB -0.448 29.237 29.700 -0.026 0.000 0.934 235 E HN 2.545 nan 8.360 nan 0.000 0.459 236 G N 2.040 110.821 108.800 -0.033 0.000 2.527 236 G HA2 -0.258 3.623 3.960 -0.130 0.000 0.218 236 G HA3 -0.258 3.623 3.960 -0.130 0.000 0.218 236 G C 0.650 175.529 174.900 -0.035 0.000 1.177 236 G CA 0.278 45.360 45.100 -0.030 0.000 0.695 236 G HN 0.798 nan 8.290 nan 0.000 0.517 237 E N 1.097 121.274 120.200 -0.039 0.000 2.416 237 E HA 0.497 4.769 4.350 -0.130 0.000 0.254 237 E C 0.779 177.348 176.600 -0.051 0.000 1.241 237 E CA -0.107 56.268 56.400 -0.042 0.000 0.969 237 E CB 0.446 30.120 29.700 -0.044 0.000 0.999 237 E HN 0.863 nan 8.360 nan 0.000 0.481 238 A N 1.020 123.810 122.820 -0.051 0.000 2.451 238 A HA 0.369 4.610 4.320 -0.130 0.000 0.266 238 A C 0.010 177.544 177.584 -0.083 0.000 1.119 238 A CA -0.067 51.934 52.037 -0.060 0.000 0.786 238 A CB 0.019 18.990 19.000 -0.049 0.000 1.061 238 A HN 0.554 nan 8.150 nan 0.000 0.503 239 A N 2.467 125.216 122.820 -0.118 0.000 2.492 239 A HA 0.554 4.796 4.320 -0.130 0.000 0.254 239 A C 0.580 178.018 177.584 -0.243 0.000 1.091 239 A CA 0.527 52.444 52.037 -0.199 0.000 0.768 239 A CB -0.240 18.607 19.000 -0.256 0.000 1.028 239 A HN 2.160 nan 8.150 nan 0.000 0.498 240 A N 2.668 125.347 122.820 -0.235 0.000 2.414 240 A HA 0.765 5.006 4.320 -0.130 0.000 0.306 240 A C -0.691 176.783 177.584 -0.184 0.000 1.054 240 A CA -0.557 51.366 52.037 -0.190 0.000 0.724 240 A CB 0.775 19.762 19.000 -0.021 0.000 1.267 240 A HN 0.682 nan 8.150 nan 0.000 0.418 241 F N 0.649 120.651 119.950 0.086 0.000 2.375 241 F HA 0.400 4.850 4.527 -0.129 0.000 0.333 241 F C 0.663 176.557 175.800 0.156 0.000 1.104 241 F CA -0.530 57.536 58.000 0.110 0.000 1.149 241 F CB 1.431 40.495 39.000 0.106 0.000 1.190 241 F HN 0.407 nan 8.300 nan 0.000 0.533 242 L N 4.762 126.249 121.223 0.440 0.000 2.466 242 L HA 0.175 4.437 4.340 -0.130 0.000 0.248 242 L C 0.785 177.972 176.870 0.528 0.000 1.240 242 L CA -0.025 55.054 54.840 0.398 0.000 1.180 242 L CB -0.186 42.125 42.059 0.419 0.000 1.413 242 L HN 0.580 nan 8.230 nan 0.000 0.406 243 V N -0.505 119.654 119.914 0.408 0.000 2.871 243 V HA 0.203 4.245 4.120 -0.130 0.000 0.256 243 V C 0.914 177.264 176.094 0.427 0.000 1.082 243 V CA 0.886 63.425 62.300 0.397 0.000 1.105 243 V CB -0.419 31.563 31.823 0.264 0.000 0.713 243 V HN 0.661 nan 8.190 nan 0.000 0.473 244 S N 1.714 117.535 115.700 0.201 0.000 2.543 244 S HA 0.580 4.972 4.470 -0.130 0.000 0.273 244 S C -1.057 173.268 174.600 -0.459 0.000 1.152 244 S CA -0.127 58.046 58.200 -0.045 0.000 0.910 244 S CB 1.468 64.732 63.200 0.107 0.000 1.105 244 S HN 0.813 nan 8.310 nan 0.000 0.465 245 N N 2.338 120.546 118.700 -0.820 0.000 2.622 245 N HA 0.149 4.811 4.740 -0.130 0.000 0.293 245 N C -0.836 174.171 175.510 -0.839 0.000 1.788 245 N CA -0.507 51.621 53.050 -1.537 0.000 0.860 245 N CB -0.234 37.463 38.487 -1.318 0.000 1.388 245 N HN 0.735 nan 8.380 nan 0.000 0.496 246 H N -1.293 117.507 119.070 -0.450 0.000 2.569 246 H HA 0.550 5.032 4.556 -0.122 0.000 0.357 246 H C -0.977 174.384 175.328 0.055 0.000 1.153 246 H CA -0.736 55.240 56.048 -0.119 0.000 1.193 246 H CB 2.061 31.777 29.762 -0.076 0.000 1.602 246 H HN 0.103 nan 8.280 nan 0.000 0.523 247 R N 2.672 123.223 120.500 0.084 0.000 2.404 247 R HA 0.322 4.584 4.340 -0.130 0.000 0.291 247 R C -2.578 173.694 176.300 -0.046 0.000 1.025 247 R CA -1.704 54.389 56.100 -0.011 0.000 0.991 247 R CB 0.841 31.185 30.300 0.072 0.000 1.053 247 R HN 0.441 nan 8.270 nan 0.000 0.479 248 P HA 0.128 nan 4.420 nan 0.000 0.272 248 P C -2.581 174.661 177.300 -0.096 0.000 1.230 248 P CA -1.363 61.695 63.100 -0.071 0.000 0.788 248 P CB -0.010 31.625 31.700 -0.109 0.000 0.949 249 P HA 0.024 nan 4.420 nan 0.000 0.267 249 P C -0.528 176.705 177.300 -0.111 0.000 1.200 249 P CA 0.444 63.468 63.100 -0.127 0.000 0.772 249 P CB 0.409 32.041 31.700 -0.112 0.000 0.855 250 Q N 1.759 121.490 119.800 -0.114 0.000 2.359 250 Q HA 0.498 4.760 4.340 -0.130 0.000 0.275 250 Q C -2.298 173.655 176.000 -0.078 0.000 1.082 250 Q CA -2.251 53.502 55.803 -0.083 0.000 0.849 250 Q CB 0.063 28.766 28.738 -0.059 0.000 1.377 250 Q HN 0.315 nan 8.270 nan 0.000 0.452 251 P HA 0.111 nan 4.420 nan 0.000 0.267 251 P C 0.641 177.915 177.300 -0.045 0.000 1.205 251 P CA 0.107 63.177 63.100 -0.050 0.000 0.765 251 P CB 0.564 32.243 31.700 -0.034 0.000 0.828 252 L N 2.439 123.626 121.223 -0.059 0.000 2.083 252 L HA -0.169 4.093 4.340 -0.130 0.000 0.209 252 L C 0.958 177.819 176.870 -0.015 0.000 1.083 252 L CA 1.125 55.934 54.840 -0.053 0.000 0.752 252 L CB -0.530 41.486 42.059 -0.072 0.000 0.899 252 L HN 0.532 nan 8.230 nan 0.000 0.433 253 K N 0.014 120.406 120.400 -0.015 0.000 3.311 253 K HA -0.267 3.975 4.320 -0.130 0.000 0.270 253 K C 0.802 177.406 176.600 0.007 0.000 0.927 253 K CA 0.232 56.518 56.287 -0.002 0.000 0.706 253 K CB -1.627 30.876 32.500 0.005 0.000 1.418 253 K HN 0.670 nan 8.250 nan 0.000 0.459 254 G N -0.598 108.203 108.800 0.002 0.000 2.217 254 G HA2 -0.353 3.529 3.960 -0.130 0.000 0.246 254 G HA3 -0.353 3.529 3.960 -0.130 0.000 0.246 254 G C 0.190 175.100 174.900 0.017 0.000 0.990 254 G CA 0.335 45.440 45.100 0.008 0.000 0.627 254 G HN 0.403 nan 8.290 nan 0.000 0.522 255 R N 0.687 121.202 120.500 0.025 0.000 2.694 255 R HA 0.516 4.777 4.340 -0.130 0.000 0.268 255 R C 0.232 176.549 176.300 0.028 0.000 1.061 255 R CA 0.356 56.486 56.100 0.050 0.000 1.133 255 R CB 0.425 30.778 30.300 0.090 0.000 1.020 255 R HN 0.244 nan 8.270 nan 0.000 0.475 256 K N 0.973 121.404 120.400 0.051 0.000 2.259 256 K HA 0.362 4.604 4.320 -0.130 0.000 0.252 256 K C -1.055 175.583 176.600 0.063 0.000 0.936 256 K CA -0.755 55.549 56.287 0.029 0.000 0.810 256 K CB 2.352 34.865 32.500 0.022 0.000 1.143 256 K HN 0.181 nan 8.250 nan 0.000 0.427 257 V N 3.424 123.347 119.914 0.015 0.000 2.407 257 V HA 0.370 4.412 4.120 -0.130 0.000 0.278 257 V C -0.016 176.102 176.094 0.040 0.000 1.037 257 V CA -0.680 61.655 62.300 0.059 0.000 0.900 257 V CB 1.135 32.925 31.823 -0.056 0.000 0.983 257 V HN 0.655 nan 8.190 nan 0.000 0.459 258 R N 2.697 123.264 120.500 0.111 0.000 2.664 258 R HA 0.842 5.104 4.340 -0.130 0.000 0.286 258 R C -0.522 175.797 176.300 0.032 0.000 0.967 258 R CA -0.530 55.584 56.100 0.024 0.000 0.933 258 R CB 2.117 32.452 30.300 0.059 0.000 1.146 258 R HN 0.790 nan 8.270 nan 0.000 0.468 259 A N 0.512 123.199 122.820 -0.222 0.000 2.355 259 A HA 0.331 4.573 4.320 -0.130 0.000 0.324 259 A C 0.739 178.075 177.584 -0.413 0.000 1.117 259 A CA -0.656 51.122 52.037 -0.432 0.000 0.785 259 A CB 1.511 19.936 19.000 -0.958 0.000 1.254 259 A HN 0.835 nan 8.150 nan 0.000 0.453 260 S N 0.923 116.303 115.700 -0.534 0.000 2.470 260 S HA 0.168 4.560 4.470 -0.130 0.000 0.225 260 S C 0.513 175.018 174.600 -0.158 0.000 1.006 260 S CA 0.728 58.649 58.200 -0.466 0.000 0.934 260 S CB -0.680 61.875 63.200 -1.075 0.000 0.778 260 S HN 0.952 nan 8.310 nan 0.000 0.517 261 F N 0.000 119.844 119.950 -0.177 0.000 2.286 261 F HA 0.000 4.447 4.527 -0.134 0.000 0.279 261 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 261 F CB 0.000 38.917 39.000 -0.138 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574