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 2aov_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVCIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE TSNLENVKFA WHKETSSEYQ SRMLEKKELQ KWDFIHMIQM LYYVKDIPAT DATA SEQUENCE LKFFHSLLGT NAKMLIIVVS GSSGWDKLWK KYGSRFPQDD LCQYITSDDL DATA SEQUENCE TQMLDNLGLK YECYDLLSTM DISDCFIDGN ENGDLLWDFL TETCNFNATA DATA SEQUENCE PPDLRAELGK DLQEPEFSAK KEGKVLFNNT LSFIVIEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.349 176.300 0.081 0.000 1.140 5 M CA 0.000 55.341 55.300 0.068 0.000 0.988 5 M CB 0.000 32.656 32.600 0.094 0.000 1.302 6 R N 1.908 122.451 120.500 0.072 0.000 2.486 6 R HA 0.863 5.203 4.340 -0.000 0.000 0.286 6 R C -0.214 176.134 176.300 0.081 0.000 0.999 6 R CA -0.355 55.785 56.100 0.067 0.000 0.993 6 R CB 0.998 31.328 30.300 0.051 0.000 1.084 6 R HN 0.689 nan 8.270 nan 0.000 0.487 7 S N 1.477 117.219 115.700 0.070 0.000 2.533 7 S HA 0.055 4.525 4.470 -0.000 0.000 0.282 7 S C 1.490 176.142 174.600 0.086 0.000 1.304 7 S CA -0.248 57.995 58.200 0.071 0.000 1.063 7 S CB 0.864 64.089 63.200 0.042 0.000 0.881 7 S HN 0.659 nan 8.310 nan 0.000 0.493 8 L N 4.249 125.540 121.223 0.114 0.000 2.261 8 L HA -0.054 4.286 4.340 -0.000 0.000 0.216 8 L C 2.111 179.134 176.870 0.256 0.000 1.114 8 L CA 1.729 56.676 54.840 0.180 0.000 0.777 8 L CB -1.001 41.171 42.059 0.188 0.000 0.910 8 L HN 0.790 nan 8.230 nan 0.000 0.440 9 F N -0.773 119.273 119.950 0.160 0.000 2.753 9 F HA 0.189 4.716 4.527 -0.000 0.000 0.299 9 F C 2.243 178.012 175.800 -0.051 0.000 1.265 9 F CA 0.869 58.865 58.000 -0.006 0.000 1.453 9 F CB -2.103 36.865 39.000 -0.054 0.000 1.118 9 F HN 0.520 nan 8.300 nan 0.000 0.579 10 S N -0.437 115.290 115.700 0.045 0.000 2.423 10 S HA 0.207 4.677 4.470 -0.000 0.000 0.238 10 S C 1.193 175.783 174.600 -0.016 0.000 1.028 10 S CA 2.085 60.301 58.200 0.026 0.000 1.000 10 S CB -1.504 61.736 63.200 0.067 0.000 0.797 10 S HN 2.366 nan 8.310 nan 0.000 0.487 11 D N -3.951 116.420 120.400 -0.048 0.000 9.738 11 D HA 0.501 5.141 4.640 -0.000 0.000 0.279 11 D C 0.666 176.962 176.300 -0.007 0.000 2.740 11 D CA 1.017 54.961 54.000 -0.094 0.000 2.592 11 D CB -2.762 37.982 40.800 -0.094 0.000 1.035 11 D HN 2.289 nan 8.370 nan 0.000 0.752 12 H N -1.363 117.713 119.070 0.010 0.000 2.355 12 H HA 0.218 4.773 4.556 -0.000 0.000 0.324 12 H C 2.245 177.610 175.328 0.062 0.000 1.015 12 H CA 2.537 58.611 56.048 0.043 0.000 1.101 12 H CB -1.222 28.542 29.762 0.004 0.000 1.555 12 H HN 2.392 nan 8.280 nan 0.000 0.386 13 G N -1.683 107.178 108.800 0.102 0.000 3.038 13 G HA2 0.514 4.474 3.960 -0.000 0.000 0.168 13 G HA3 0.514 4.474 3.960 -0.000 0.000 0.168 13 G C 1.526 176.493 174.900 0.111 0.000 1.559 13 G CA 1.090 46.243 45.100 0.088 0.000 0.990 13 G HN 1.314 nan 8.290 nan 0.000 0.765 14 K N -0.410 120.066 120.400 0.126 0.000 2.296 14 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 14 K C 1.981 178.678 176.600 0.162 0.000 1.048 14 K CA 1.257 57.619 56.287 0.126 0.000 0.966 14 K CB -0.846 31.724 32.500 0.116 0.000 0.754 14 K HN 0.412 nan 8.250 nan 0.000 0.466 15 Y N 1.706 122.061 120.300 0.091 0.000 2.036 15 Y HA -0.283 4.267 4.550 -0.000 0.000 0.273 15 Y C 2.490 178.483 175.900 0.155 0.000 1.135 15 Y CA 2.814 60.988 58.100 0.124 0.000 1.106 15 Y CB -0.474 38.022 38.460 0.061 0.000 0.976 15 Y HN 0.068 nan 8.280 nan 0.000 0.483 16 V N -1.186 118.858 119.914 0.217 0.000 2.282 16 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 16 V C 2.082 178.243 176.094 0.112 0.000 1.057 16 V CA 2.356 64.742 62.300 0.143 0.000 1.032 16 V CB -1.183 30.715 31.823 0.126 0.000 0.645 16 V HN 0.354 nan 8.190 nan 0.000 0.447 17 E N 0.710 120.963 120.200 0.089 0.000 2.110 17 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 17 E C 2.382 179.006 176.600 0.040 0.000 0.988 17 E CA 1.658 58.096 56.400 0.063 0.000 0.804 17 E CB -0.508 29.227 29.700 0.057 0.000 0.745 17 E HN 0.679 nan 8.360 nan 0.000 0.458 18 S N -0.877 114.845 115.700 0.037 0.000 2.387 18 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 18 S C 1.482 176.016 174.600 -0.110 0.000 1.026 18 S CA 0.474 58.677 58.200 0.004 0.000 0.972 18 S CB -0.344 62.905 63.200 0.082 0.000 0.814 18 S HN 0.329 nan 8.310 nan 0.000 0.477 19 F N 3.065 122.844 119.950 -0.285 0.000 2.069 19 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 19 F C 2.766 178.450 175.800 -0.193 0.000 1.113 19 F CA 1.998 59.777 58.000 -0.368 0.000 1.214 19 F CB -0.880 37.996 39.000 -0.207 0.000 0.978 19 F HN 0.170 nan 8.300 nan 0.000 0.474 20 R N 0.415 120.945 120.500 0.050 0.000 2.096 20 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 20 R C 2.252 178.517 176.300 -0.059 0.000 1.139 20 R CA 2.587 58.687 56.100 0.000 0.000 0.952 20 R CB -2.318 28.009 30.300 0.044 0.000 0.854 20 R HN 0.461 nan 8.270 nan 0.000 0.436 21 R N -0.347 120.109 120.500 -0.073 0.000 2.152 21 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 21 R C 2.125 178.373 176.300 -0.086 0.000 1.117 21 R CA 1.699 57.744 56.100 -0.092 0.000 0.981 21 R CB -1.362 28.826 30.300 -0.186 0.000 0.870 21 R HN 0.761 nan 8.270 nan 0.000 0.451 22 F N 0.917 120.610 119.950 -0.429 0.000 2.128 22 F HA 0.092 4.619 4.527 -0.000 0.000 0.295 22 F C 1.931 177.537 175.800 -0.323 0.000 1.100 22 F CA 1.093 58.775 58.000 -0.530 0.000 1.260 22 F CB -0.250 38.004 39.000 -1.243 0.000 1.009 22 F HN 0.108 nan 8.300 nan 0.000 0.476 23 L N 0.595 121.494 121.223 -0.539 0.000 1.973 23 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 23 L C 1.560 178.257 176.870 -0.289 0.000 1.073 23 L CA 1.810 56.353 54.840 -0.495 0.000 0.746 23 L CB -1.246 40.625 42.059 -0.312 0.000 0.891 23 L HN 0.255 nan 8.230 nan 0.000 0.433 24 N N -1.123 117.491 118.700 -0.143 0.000 2.535 24 N HA -0.139 4.601 4.740 -0.000 0.000 0.203 24 N C 0.341 175.667 175.510 -0.307 0.000 1.301 24 N CA 0.674 53.632 53.050 -0.152 0.000 0.859 24 N CB -0.330 38.106 38.487 -0.086 0.000 1.055 24 N HN 0.452 nan 8.380 nan 0.000 0.457 25 H N -2.046 116.912 119.070 -0.187 0.000 3.233 25 H HA 0.284 4.840 4.556 -0.000 0.000 0.252 25 H C -0.645 174.597 175.328 -0.144 0.000 1.175 25 H CA -0.315 55.654 56.048 -0.132 0.000 1.018 25 H CB 0.407 30.113 29.762 -0.093 0.000 2.006 25 H HN 0.338 nan 8.280 nan 0.000 0.714 26 S N -1.157 114.442 115.700 -0.168 0.000 2.607 26 S HA 0.264 4.734 4.470 -0.000 0.000 0.273 26 S C 0.710 175.215 174.600 -0.158 0.000 1.148 26 S CA -0.244 57.852 58.200 -0.173 0.000 0.833 26 S CB 1.665 64.641 63.200 -0.373 0.000 1.130 26 S HN 0.122 nan 8.310 nan 0.000 0.470 27 T N -1.997 112.512 114.554 -0.075 0.000 3.272 27 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 27 T C 1.101 175.791 174.700 -0.016 0.000 1.082 27 T CA 0.535 62.616 62.100 -0.032 0.000 0.968 27 T CB -0.268 68.603 68.868 0.005 0.000 1.015 27 T HN 0.729 nan 8.240 nan 0.000 0.563 28 E N 2.008 122.155 120.200 -0.089 0.000 2.068 28 E HA -0.339 4.011 4.350 -0.000 0.000 0.207 28 E C 1.938 178.568 176.600 0.049 0.000 1.032 28 E CA 1.989 58.363 56.400 -0.045 0.000 0.839 28 E CB -0.515 29.046 29.700 -0.231 0.000 0.758 28 E HN 0.768 nan 8.360 nan 0.000 0.457 29 H N -0.143 118.892 119.070 -0.058 0.000 2.299 29 H HA -0.107 4.449 4.556 -0.000 0.000 0.302 29 H C 2.228 177.571 175.328 0.024 0.000 1.078 29 H CA 1.878 57.922 56.048 -0.007 0.000 1.323 29 H CB -0.077 29.664 29.762 -0.035 0.000 1.381 29 H HN 0.388 nan 8.280 nan 0.000 0.498 30 Q N 0.303 120.114 119.800 0.019 0.000 2.096 30 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 30 Q C 2.723 178.711 176.000 -0.019 0.000 0.982 30 Q CA 1.776 57.562 55.803 -0.028 0.000 0.850 30 Q CB -0.418 28.333 28.738 0.023 0.000 0.901 30 Q HN 0.484 nan 8.270 nan 0.000 0.422 31 C N 0.351 119.673 119.300 0.037 0.000 2.413 31 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 31 C C 2.647 177.733 174.990 0.159 0.000 1.236 31 C CA 1.200 60.280 59.018 0.103 0.000 1.735 31 C CB -0.898 26.931 27.740 0.149 0.000 2.031 31 C HN 0.664 nan 8.230 nan 0.000 0.474 32 M N -0.128 119.566 119.600 0.157 0.000 2.175 32 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 32 M C 2.336 178.700 176.300 0.106 0.000 1.063 32 M CA 1.995 57.435 55.300 0.233 0.000 1.119 32 M CB -0.852 31.845 32.600 0.163 0.000 1.377 32 M HN 0.572 nan 8.290 nan 0.000 0.415 33 Q N 0.888 120.648 119.800 -0.068 0.000 2.124 33 Q HA -0.226 4.113 4.340 -0.000 0.000 0.202 33 Q C 1.858 177.831 176.000 -0.044 0.000 0.977 33 Q CA 1.746 57.487 55.803 -0.103 0.000 0.850 33 Q CB -0.008 28.596 28.738 -0.224 0.000 0.901 33 Q HN 0.531 nan 8.270 nan 0.000 0.429 34 E N -0.722 119.464 120.200 -0.023 0.000 2.072 34 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 34 E C 1.643 178.199 176.600 -0.074 0.000 0.985 34 E CA 1.052 57.429 56.400 -0.039 0.000 0.801 34 E CB -0.215 29.475 29.700 -0.016 0.000 0.750 34 E HN 0.492 nan 8.360 nan 0.000 0.452 35 F N 0.768 120.585 119.950 -0.222 0.000 2.146 35 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 35 F C 2.087 177.733 175.800 -0.257 0.000 1.096 35 F CA 1.230 59.000 58.000 -0.385 0.000 1.275 35 F CB -0.020 38.504 39.000 -0.794 0.000 1.008 35 F HN 0.062 nan 8.300 nan 0.000 0.480 36 M N 0.135 119.723 119.600 -0.020 0.000 2.159 36 M HA -0.176 4.303 4.480 -0.000 0.000 0.263 36 M C 1.659 177.861 176.300 -0.164 0.000 1.063 36 M CA 1.337 56.597 55.300 -0.067 0.000 1.110 36 M CB -1.342 31.276 32.600 0.030 0.000 1.374 36 M HN 0.130 nan 8.290 nan 0.000 0.411 37 D N 0.344 120.656 120.400 -0.148 0.000 2.162 37 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 37 D C 1.914 178.100 176.300 -0.190 0.000 0.967 37 D CA 1.082 54.998 54.000 -0.139 0.000 0.840 37 D CB 0.079 40.819 40.800 -0.099 0.000 0.972 37 D HN 0.405 nan 8.370 nan 0.000 0.482 38 K N -0.230 120.015 120.400 -0.259 0.000 2.308 38 K HA 0.116 4.436 4.320 -0.000 0.000 0.197 38 K C 1.705 178.065 176.600 -0.400 0.000 1.049 38 K CA 0.424 56.543 56.287 -0.280 0.000 0.991 38 K CB 0.658 33.018 32.500 -0.233 0.000 0.836 38 K HN -0.154 nan 8.250 nan 0.000 0.500 39 K N 0.213 120.215 120.400 -0.663 0.000 2.387 39 K HA 0.148 4.467 4.320 -0.000 0.000 0.197 39 K C 1.571 177.766 176.600 -0.675 0.000 1.127 39 K CA -0.040 55.757 56.287 -0.816 0.000 0.950 39 K CB 0.116 31.761 32.500 -1.426 0.000 1.017 39 K HN -0.114 nan 8.250 nan 0.000 0.519 40 L N 1.928 122.764 121.223 -0.645 0.000 2.013 40 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 40 L C -1.328 175.403 176.870 -0.231 0.000 1.073 40 L CA 2.068 56.714 54.840 -0.323 0.000 0.753 40 L CB -0.931 41.025 42.059 -0.171 0.000 0.890 40 L HN 0.061 nan 8.230 nan 0.000 0.432 41 P HA -0.185 nan 4.420 nan 0.000 0.214 41 P C 1.630 178.842 177.300 -0.146 0.000 1.169 41 P CA 2.105 65.107 63.100 -0.163 0.000 0.908 41 P CB -0.488 31.120 31.700 -0.154 0.000 0.791 42 G N -0.543 108.162 108.800 -0.159 0.000 2.469 42 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 42 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 42 G C 1.556 176.409 174.900 -0.078 0.000 1.150 42 G CA 0.833 45.864 45.100 -0.114 0.000 0.763 42 G HN 0.242 nan 8.290 nan 0.000 0.561 43 I N 1.403 121.918 120.570 -0.093 0.000 2.226 43 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 43 I C 2.468 178.565 176.117 -0.032 0.000 1.100 43 I CA 1.183 62.471 61.300 -0.020 0.000 1.374 43 I CB -0.148 37.863 38.000 0.020 0.000 1.057 43 I HN 0.347 nan 8.210 nan 0.000 0.413 44 I N -1.980 118.524 120.570 -0.110 0.000 3.812 44 I HA 0.247 4.416 4.170 -0.000 0.000 0.320 44 I C 2.095 178.210 176.117 -0.002 0.000 1.276 44 I CA 0.394 61.616 61.300 -0.129 0.000 1.164 44 I CB -0.769 37.083 38.000 -0.246 0.000 1.009 44 I HN 0.030 nan 8.210 nan 0.000 0.431 45 G N 2.169 110.961 108.800 -0.014 0.000 2.507 45 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.221 45 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.221 45 G C 1.704 176.648 174.900 0.073 0.000 1.119 45 G CA 0.663 45.758 45.100 -0.008 0.000 0.751 45 G HN 0.545 nan 8.290 nan 0.000 0.574 46 R N -0.436 120.135 120.500 0.118 0.000 2.549 46 R HA 0.258 4.598 4.340 -0.000 0.000 0.344 46 R C 2.101 178.489 176.300 0.146 0.000 0.979 46 R CA 0.127 56.327 56.100 0.168 0.000 1.140 46 R CB 0.136 30.491 30.300 0.093 0.000 1.377 46 R HN 0.571 nan 8.270 nan 0.000 0.541 47 I N -2.664 117.970 120.570 0.107 0.000 2.700 47 I HA 0.027 4.196 4.170 -0.000 0.000 0.261 47 I C 1.320 177.349 176.117 -0.148 0.000 1.219 47 I CA 1.678 62.982 61.300 0.008 0.000 1.463 47 I CB -0.054 37.944 38.000 -0.003 0.000 1.092 47 I HN -0.003 nan 8.210 nan 0.000 0.452 48 G N 0.261 108.827 108.800 -0.391 0.000 3.159 48 G HA2 0.091 4.051 3.960 -0.000 0.000 0.232 48 G HA3 0.091 4.051 3.960 -0.000 0.000 0.232 48 G C -0.254 174.409 174.900 -0.395 0.000 1.116 48 G CA -0.256 44.341 45.100 -0.838 0.000 0.767 48 G HN 0.248 nan 8.290 nan 0.000 0.547 49 D N 1.640 122.039 120.400 -0.002 0.000 2.487 49 D HA 0.280 4.920 4.640 -0.000 0.000 0.243 49 D C 1.555 177.866 176.300 0.019 0.000 1.154 49 D CA 1.673 55.737 54.000 0.108 0.000 0.876 49 D CB 0.649 41.519 40.800 0.116 0.000 1.161 49 D HN 0.353 nan 8.370 nan 0.000 0.478 50 T N -1.375 113.196 114.554 0.028 0.000 5.975 50 T HA -0.275 4.075 4.350 -0.000 0.000 0.273 50 T C 0.126 174.810 174.700 -0.027 0.000 2.189 50 T CA 1.122 63.224 62.100 0.003 0.000 3.660 50 T CB -1.921 66.946 68.868 -0.001 0.000 1.044 50 T HN 0.495 nan 8.240 nan 0.000 1.166 51 K N 0.967 121.332 120.400 -0.059 0.000 2.208 51 K HA 0.719 5.039 4.320 -0.000 0.000 0.247 51 K C 1.035 177.588 176.600 -0.078 0.000 0.953 51 K CA -0.263 55.974 56.287 -0.084 0.000 0.837 51 K CB 1.760 34.183 32.500 -0.127 0.000 1.131 51 K HN 0.212 nan 8.250 nan 0.000 0.431 52 S N -0.045 115.615 115.700 -0.067 0.000 2.540 52 S HA 0.075 4.545 4.470 -0.000 0.000 0.218 52 S C 0.098 174.659 174.600 -0.064 0.000 0.977 52 S CA -0.292 57.878 58.200 -0.051 0.000 0.918 52 S CB -0.070 63.109 63.200 -0.035 0.000 0.806 52 S HN 0.657 nan 8.310 nan 0.000 0.496 53 E N 0.459 120.604 120.200 -0.092 0.000 2.352 53 E HA 0.538 4.888 4.350 -0.000 0.000 0.280 53 E C -1.838 174.685 176.600 -0.128 0.000 0.930 53 E CA -0.805 55.536 56.400 -0.098 0.000 0.765 53 E CB 1.536 31.180 29.700 -0.093 0.000 1.219 53 E HN 0.295 nan 8.360 nan 0.000 0.434 54 I N 3.903 124.401 120.570 -0.120 0.000 2.382 54 I HA 0.330 4.499 4.170 -0.000 0.000 0.286 54 I C -0.499 175.589 176.117 -0.048 0.000 1.002 54 I CA -0.791 60.440 61.300 -0.115 0.000 1.135 54 I CB 1.607 39.519 38.000 -0.148 0.000 1.288 54 I HN 0.290 nan 8.210 nan 0.000 0.448 55 K N 7.459 127.845 120.400 -0.024 0.000 2.234 55 K HA 0.638 4.957 4.320 -0.000 0.000 0.277 55 K C -0.830 175.991 176.600 0.368 0.000 1.038 55 K CA -0.365 55.961 56.287 0.065 0.000 0.888 55 K CB 1.752 34.085 32.500 -0.278 0.000 1.091 55 K HN 0.494 nan 8.250 nan 0.000 0.467 56 I N 4.136 124.954 120.570 0.415 0.000 2.436 56 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 56 I C -1.061 175.100 176.117 0.072 0.000 1.010 56 I CA -1.173 60.320 61.300 0.322 0.000 1.098 56 I CB 1.536 39.684 38.000 0.248 0.000 1.266 56 I HN 0.330 nan 8.210 nan 0.000 0.434 57 L N 5.866 126.913 121.223 -0.294 0.000 2.305 57 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 57 L C -0.410 175.991 176.870 -0.781 0.000 1.013 57 L CA 0.251 54.603 54.840 -0.812 0.000 0.819 57 L CB 1.594 42.810 42.059 -1.406 0.000 1.227 57 L HN 0.455 nan 8.230 nan 0.000 0.417 58 S N 6.489 121.782 115.700 -0.679 0.000 2.420 58 S HA 0.564 5.033 4.470 -0.000 0.000 0.313 58 S C -0.295 173.996 174.600 -0.514 0.000 1.079 58 S CA -0.493 57.275 58.200 -0.719 0.000 1.104 58 S CB 0.331 63.361 63.200 -0.284 0.000 0.969 58 S HN 0.382 nan 8.310 nan 0.000 0.471 59 I N 2.784 123.030 120.570 -0.540 0.000 2.304 59 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 59 I C 1.294 177.290 176.117 -0.201 0.000 1.018 59 I CA 0.026 61.076 61.300 -0.417 0.000 1.260 59 I CB -0.042 37.613 38.000 -0.574 0.000 1.390 59 I HN 0.908 nan 8.210 nan 0.000 0.475 60 G N 4.844 113.582 108.800 -0.102 0.000 2.160 60 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.244 60 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.244 60 G C 1.135 176.080 174.900 0.076 0.000 1.022 60 G CA 0.418 45.516 45.100 -0.002 0.000 0.741 60 G HN 0.935 nan 8.290 nan 0.000 0.508 61 G N -0.030 108.825 108.800 0.092 0.000 2.656 61 G HA2 0.213 4.172 3.960 -0.000 0.000 0.223 61 G HA3 0.213 4.172 3.960 -0.000 0.000 0.223 61 G C 2.241 177.334 174.900 0.322 0.000 1.130 61 G CA 1.945 47.205 45.100 0.267 0.000 0.758 61 G HN 2.456 nan 8.290 nan 0.000 0.608 62 G N -0.767 108.203 108.800 0.282 0.000 2.509 62 G HA2 0.121 4.080 3.960 -0.000 0.000 0.256 62 G HA3 0.121 4.080 3.960 -0.000 0.000 0.256 62 G C 1.243 176.313 174.900 0.283 0.000 1.152 62 G CA 1.881 47.116 45.100 0.225 0.000 0.951 62 G HN 1.427 nan 8.290 nan 0.000 0.559 63 A N -0.841 122.057 122.820 0.130 0.000 2.021 63 A HA 0.548 4.868 4.320 -0.000 0.000 0.216 63 A C 2.736 180.123 177.584 -0.328 0.000 1.163 63 A CA 2.538 54.592 52.037 0.028 0.000 0.676 63 A CB -0.484 18.529 19.000 0.023 0.000 0.818 63 A HN 2.961 nan 8.150 nan 0.000 0.453 64 G N -1.226 107.330 108.800 -0.407 0.000 2.184 64 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.206 64 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.206 64 G C 0.593 175.341 174.900 -0.254 0.000 0.995 64 G CA 0.752 45.390 45.100 -0.770 0.000 0.651 64 G HN 0.362 nan 8.290 nan 0.000 0.511 65 E N 0.557 120.706 120.200 -0.085 0.000 2.021 65 E HA -0.063 4.286 4.350 -0.000 0.000 0.200 65 E C 2.537 179.178 176.600 0.068 0.000 1.015 65 E CA 1.609 58.029 56.400 0.033 0.000 0.824 65 E CB -0.163 29.615 29.700 0.129 0.000 0.762 65 E HN 0.447 nan 8.360 nan 0.000 0.454 66 I N 1.357 121.976 120.570 0.082 0.000 2.286 66 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 66 I C 1.504 177.652 176.117 0.052 0.000 1.115 66 I CA 1.349 62.687 61.300 0.063 0.000 1.392 66 I CB -1.096 36.941 38.000 0.062 0.000 1.065 66 I HN 0.098 nan 8.210 nan 0.000 0.418 67 D N 0.901 121.347 120.400 0.076 0.000 2.116 67 D HA -0.195 4.444 4.640 -0.000 0.000 0.193 67 D C 2.385 178.790 176.300 0.175 0.000 0.998 67 D CA 1.174 55.277 54.000 0.170 0.000 0.836 67 D CB -0.301 40.666 40.800 0.277 0.000 0.951 67 D HN 0.243 nan 8.370 nan 0.000 0.449 68 L N 0.305 121.609 121.223 0.136 0.000 2.131 68 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 68 L C 2.338 179.275 176.870 0.112 0.000 1.092 68 L CA 0.807 55.739 54.840 0.153 0.000 0.759 68 L CB -0.223 41.907 42.059 0.118 0.000 0.903 68 L HN 0.049 nan 8.230 nan 0.000 0.435 69 Q N -0.278 119.571 119.800 0.081 0.000 2.167 69 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 69 Q C 2.260 178.291 176.000 0.052 0.000 0.970 69 Q CA 1.354 57.191 55.803 0.056 0.000 0.855 69 Q CB -0.107 28.653 28.738 0.037 0.000 0.911 69 Q HN 0.562 nan 8.270 nan 0.000 0.438 70 I N 0.302 120.914 120.570 0.071 0.000 2.202 70 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 70 I C 2.183 178.342 176.117 0.071 0.000 1.091 70 I CA 0.801 62.147 61.300 0.076 0.000 1.368 70 I CB -0.302 37.774 38.000 0.126 0.000 1.058 70 I HN 0.129 nan 8.210 nan 0.000 0.410 71 L N 0.547 121.832 121.223 0.103 0.000 2.042 71 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 71 L C 2.867 179.772 176.870 0.058 0.000 1.076 71 L CA 1.913 56.803 54.840 0.084 0.000 0.749 71 L CB -0.857 41.265 42.059 0.105 0.000 0.893 71 L HN 0.393 nan 8.230 nan 0.000 0.432 72 S N -0.386 115.349 115.700 0.058 0.000 2.370 72 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 72 S C 2.012 176.620 174.600 0.015 0.000 1.033 72 S CA 0.835 59.059 58.200 0.040 0.000 1.011 72 S CB -0.240 62.983 63.200 0.038 0.000 0.852 72 S HN 0.290 nan 8.310 nan 0.000 0.457 73 K N 1.109 121.509 120.400 -0.001 0.000 2.097 73 K HA 0.138 4.458 4.320 -0.000 0.000 0.205 73 K C 2.290 178.876 176.600 -0.022 0.000 1.050 73 K CA 1.039 57.307 56.287 -0.031 0.000 0.938 73 K CB -1.156 31.309 32.500 -0.059 0.000 0.718 73 K HN 0.401 nan 8.250 nan 0.000 0.442 74 V N 1.933 121.846 119.914 -0.002 0.000 2.343 74 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 74 V C 2.460 178.614 176.094 0.101 0.000 1.051 74 V CA 1.623 63.950 62.300 0.046 0.000 1.036 74 V CB -0.451 31.387 31.823 0.025 0.000 0.654 74 V HN 0.363 nan 8.190 nan 0.000 0.451 75 Q N -0.316 119.521 119.800 0.061 0.000 2.084 75 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 75 Q C 2.394 178.416 176.000 0.037 0.000 0.978 75 Q CA 1.695 57.535 55.803 0.063 0.000 0.844 75 Q CB -0.378 28.388 28.738 0.047 0.000 0.898 75 Q HN 0.672 nan 8.270 nan 0.000 0.426 76 A N 0.570 123.391 122.820 0.002 0.000 2.015 76 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 76 A C 1.945 179.480 177.584 -0.082 0.000 1.163 76 A CA 1.545 53.563 52.037 -0.032 0.000 0.646 76 A CB -0.290 18.686 19.000 -0.040 0.000 0.806 76 A HN 0.242 nan 8.150 nan 0.000 0.448 77 Q N -1.721 118.013 119.800 -0.111 0.000 2.331 77 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 77 Q C -0.574 175.089 176.000 -0.562 0.000 0.944 77 Q CA 1.059 56.677 55.803 -0.307 0.000 0.892 77 Q CB -0.135 28.429 28.738 -0.290 0.000 0.983 77 Q HN 0.672 nan 8.270 nan 0.000 0.482 78 Y N 0.065 120.346 120.300 -0.032 0.000 2.490 78 Y HA 0.411 4.961 4.550 0.000 0.000 0.346 78 Y C -2.242 173.647 175.900 -0.019 0.000 1.023 78 Y CA -2.804 55.281 58.100 -0.025 0.000 1.142 78 Y CB 1.091 39.534 38.460 -0.027 0.000 1.126 78 Y HN 0.049 nan 8.280 nan 0.000 0.647 79 P HA 0.088 nan 4.420 nan 0.000 0.265 79 P C 1.046 178.380 177.300 0.056 0.000 1.193 79 P CA 1.673 64.798 63.100 0.042 0.000 0.765 79 P CB 0.849 32.554 31.700 0.008 0.000 0.823 80 G N 1.360 110.188 108.800 0.046 0.000 2.234 80 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 80 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 80 G C 0.110 175.032 174.900 0.037 0.000 0.987 80 G CA 0.035 45.158 45.100 0.037 0.000 0.625 80 G HN 0.537 nan 8.290 nan 0.000 0.532 81 V N 2.078 122.023 119.914 0.053 0.000 2.455 81 V HA 0.363 4.483 4.120 -0.000 0.000 0.273 81 V C 1.457 177.552 176.094 0.002 0.000 1.045 81 V CA -0.606 61.710 62.300 0.026 0.000 0.976 81 V CB 0.828 32.669 31.823 0.029 0.000 0.993 81 V HN 0.459 nan 8.190 nan 0.000 0.475 82 C N 6.697 125.989 119.300 -0.013 0.000 2.642 82 C HA 0.310 4.770 4.460 -0.000 0.000 0.420 82 C C 0.493 175.456 174.990 -0.045 0.000 1.349 82 C CA -0.250 58.755 59.018 -0.023 0.000 1.821 82 C CB -1.157 26.569 27.740 -0.024 0.000 2.637 82 C HN 0.662 nan 8.230 nan 0.000 0.605 83 I N 3.375 123.912 120.570 -0.055 0.000 2.509 83 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 83 I C -0.011 176.040 176.117 -0.110 0.000 1.020 83 I CA -0.082 61.172 61.300 -0.075 0.000 1.088 83 I CB 1.261 39.219 38.000 -0.071 0.000 1.267 83 I HN 0.690 nan 8.210 nan 0.000 0.430 84 N N 4.851 123.498 118.700 -0.089 0.000 2.518 84 N HA 0.273 5.013 4.740 -0.000 0.000 0.254 84 N C -1.182 174.293 175.510 -0.059 0.000 0.979 84 N CA -0.437 52.560 53.050 -0.088 0.000 0.930 84 N CB 0.828 39.285 38.487 -0.051 0.000 1.152 84 N HN 0.653 nan 8.380 nan 0.000 0.505 85 N N 2.723 121.278 118.700 -0.241 0.000 2.511 85 N HA 0.114 4.854 4.740 -0.000 0.000 0.249 85 N C -1.168 174.176 175.510 -0.277 0.000 0.971 85 N CA -0.511 52.384 53.050 -0.259 0.000 0.938 85 N CB 0.817 38.995 38.487 -0.515 0.000 1.131 85 N HN 0.476 nan 8.380 nan 0.000 0.505 86 E N 1.832 121.939 120.200 -0.156 0.000 2.242 86 E HA 0.337 4.687 4.350 -0.000 0.000 0.275 86 E C -0.752 175.620 176.600 -0.380 0.000 1.002 86 E CA -0.795 55.453 56.400 -0.255 0.000 0.841 86 E CB 2.644 32.327 29.700 -0.029 0.000 1.109 86 E HN 0.176 nan 8.360 nan 0.000 0.394 87 V N 2.422 122.069 119.914 -0.444 0.000 2.531 87 V HA 0.190 4.310 4.120 -0.000 0.000 0.301 87 V C -0.309 175.670 176.094 -0.192 0.000 1.034 87 V CA -0.842 61.250 62.300 -0.347 0.000 0.865 87 V CB 1.933 33.488 31.823 -0.447 0.000 0.995 87 V HN 0.401 nan 8.190 nan 0.000 0.424 88 V N 4.298 124.103 119.914 -0.182 0.000 2.294 88 V HA 0.590 4.710 4.120 -0.000 0.000 0.272 88 V C -0.300 175.775 176.094 -0.031 0.000 1.027 88 V CA -0.255 61.992 62.300 -0.088 0.000 0.823 88 V CB 1.167 32.840 31.823 -0.251 0.000 1.030 88 V HN 0.962 nan 8.190 nan 0.000 0.457 89 E N 8.065 128.292 120.200 0.045 0.000 2.287 89 E HA 0.448 4.797 4.350 -0.000 0.000 0.274 89 E C -2.252 174.376 176.600 0.047 0.000 0.896 89 E CA -1.604 54.825 56.400 0.048 0.000 0.788 89 E CB 2.703 32.459 29.700 0.092 0.000 1.244 89 E HN 0.264 nan 8.360 nan 0.000 0.408 90 P HA -0.056 nan 4.420 nan 0.000 0.220 90 P C 0.277 177.568 177.300 -0.014 0.000 1.152 90 P CA 0.328 63.429 63.100 0.001 0.000 0.812 90 P CB 0.413 32.098 31.700 -0.026 0.000 0.792 91 S N -0.615 115.068 115.700 -0.028 0.000 2.439 91 S HA 0.466 4.936 4.470 -0.000 0.000 0.282 91 S C 1.439 176.027 174.600 -0.021 0.000 1.170 91 S CA -0.170 58.008 58.200 -0.037 0.000 1.054 91 S CB 0.278 63.441 63.200 -0.062 0.000 0.956 91 S HN 0.125 nan 8.310 nan 0.000 0.490 92 A N 4.436 127.240 122.820 -0.026 0.000 1.940 92 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 92 A C 1.981 179.539 177.584 -0.043 0.000 1.176 92 A CA 1.860 53.876 52.037 -0.035 0.000 0.631 92 A CB -0.790 18.189 19.000 -0.034 0.000 0.814 92 A HN 0.944 nan 8.150 nan 0.000 0.446 93 E N -0.758 119.422 120.200 -0.035 0.000 2.038 93 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 93 E C 2.181 178.771 176.600 -0.018 0.000 1.000 93 E CA 1.395 57.777 56.400 -0.029 0.000 0.803 93 E CB -0.124 29.561 29.700 -0.025 0.000 0.750 93 E HN 0.566 nan 8.360 nan 0.000 0.448 94 Q N 0.212 120.009 119.800 -0.004 0.000 2.096 94 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 94 Q C 2.368 178.408 176.000 0.067 0.000 0.982 94 Q CA 1.186 57.012 55.803 0.039 0.000 0.850 94 Q CB -0.240 28.528 28.738 0.051 0.000 0.901 94 Q HN 0.487 nan 8.270 nan 0.000 0.422 95 I N 0.470 121.045 120.570 0.009 0.000 2.286 95 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 95 I C 2.338 178.330 176.117 -0.208 0.000 1.115 95 I CA 0.876 62.117 61.300 -0.098 0.000 1.392 95 I CB -0.433 37.476 38.000 -0.151 0.000 1.065 95 I HN 0.062 nan 8.210 nan 0.000 0.418 96 A N 1.163 123.898 122.820 -0.141 0.000 1.883 96 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 96 A C 2.321 179.842 177.584 -0.106 0.000 1.186 96 A CA 1.830 53.779 52.037 -0.147 0.000 0.624 96 A CB -0.474 18.471 19.000 -0.092 0.000 0.822 96 A HN 0.328 nan 8.150 nan 0.000 0.444 97 K N -1.932 118.445 120.400 -0.037 0.000 2.097 97 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 97 K C 1.969 178.590 176.600 0.034 0.000 1.050 97 K CA 1.468 57.751 56.287 -0.007 0.000 0.938 97 K CB -0.354 32.152 32.500 0.011 0.000 0.718 97 K HN 0.660 nan 8.250 nan 0.000 0.442 98 Y N 2.102 122.363 120.300 -0.065 0.000 2.128 98 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 98 Y C 2.025 177.872 175.900 -0.089 0.000 1.154 98 Y CA 1.483 59.590 58.100 0.011 0.000 1.149 98 Y CB 0.202 38.753 38.460 0.152 0.000 0.976 98 Y HN -0.041 nan 8.280 nan 0.000 0.505 99 K N 0.116 120.456 120.400 -0.100 0.000 2.026 99 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 99 K C 1.883 178.411 176.600 -0.119 0.000 1.048 99 K CA 1.913 58.010 56.287 -0.317 0.000 0.929 99 K CB -0.213 31.930 32.500 -0.596 0.000 0.713 99 K HN 0.469 nan 8.250 nan 0.000 0.439 100 E N 0.778 120.924 120.200 -0.089 0.000 2.070 100 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 100 E C 1.998 178.583 176.600 -0.024 0.000 1.004 100 E CA 1.122 57.490 56.400 -0.053 0.000 0.805 100 E CB -0.145 29.528 29.700 -0.044 0.000 0.744 100 E HN 0.106 nan 8.360 nan 0.000 0.451 101 L N 0.785 122.003 121.223 -0.009 0.000 2.042 101 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 101 L C 2.212 179.087 176.870 0.008 0.000 1.076 101 L CA 1.434 56.271 54.840 -0.006 0.000 0.749 101 L CB -0.454 41.585 42.059 -0.033 0.000 0.893 101 L HN -0.048 nan 8.230 nan 0.000 0.432 102 V N 0.290 120.215 119.914 0.018 0.000 2.343 102 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 102 V C 2.697 178.794 176.094 0.004 0.000 1.051 102 V CA 1.628 63.921 62.300 -0.012 0.000 1.036 102 V CB -1.336 30.415 31.823 -0.121 0.000 0.654 102 V HN 0.619 nan 8.190 nan 0.000 0.451 103 A N -0.612 122.205 122.820 -0.005 0.000 2.248 103 A HA -0.128 4.191 4.320 -0.000 0.000 0.210 103 A C 2.050 179.642 177.584 0.013 0.000 1.174 103 A CA 1.266 53.306 52.037 0.005 0.000 0.750 103 A CB -0.306 18.686 19.000 -0.013 0.000 0.780 103 A HN 0.650 nan 8.150 nan 0.000 0.478 104 K N -1.022 119.387 120.400 0.015 0.000 2.367 104 K HA 0.094 4.414 4.320 -0.000 0.000 0.195 104 K C -0.211 176.406 176.600 0.029 0.000 1.060 104 K CA 0.237 56.534 56.287 0.017 0.000 1.022 104 K CB 0.450 32.955 32.500 0.009 0.000 0.894 104 K HN 0.264 nan 8.250 nan 0.000 0.540 105 T N 1.342 115.920 114.554 0.041 0.000 2.889 105 T HA 0.070 4.420 4.350 -0.000 0.000 0.291 105 T C 1.007 175.746 174.700 0.065 0.000 0.995 105 T CA -0.383 61.751 62.100 0.057 0.000 1.092 105 T CB 1.519 70.433 68.868 0.078 0.000 0.954 105 T HN 0.146 nan 8.240 nan 0.000 0.506 106 S N 1.045 116.781 115.700 0.060 0.000 2.539 106 S HA 0.108 4.577 4.470 -0.000 0.000 0.221 106 S C 0.740 175.380 174.600 0.066 0.000 0.987 106 S CA -0.478 57.757 58.200 0.059 0.000 0.929 106 S CB -0.267 62.959 63.200 0.044 0.000 0.832 106 S HN 0.582 nan 8.310 nan 0.000 0.492 107 N N 1.499 120.244 118.700 0.076 0.000 2.839 107 N HA 0.346 5.086 4.740 -0.000 0.000 0.314 107 N C -0.410 175.160 175.510 0.100 0.000 1.449 107 N CA -0.276 52.819 53.050 0.074 0.000 1.050 107 N CB -0.282 38.242 38.487 0.062 0.000 1.364 107 N HN 0.401 nan 8.380 nan 0.000 0.512 108 L N -0.030 121.266 121.223 0.121 0.000 3.193 108 L HA 0.399 4.738 4.340 -0.000 0.000 0.305 108 L C 1.543 178.501 176.870 0.148 0.000 1.299 108 L CA -0.045 54.895 54.840 0.166 0.000 0.904 108 L CB 0.396 42.615 42.059 0.266 0.000 1.331 108 L HN 0.276 nan 8.230 nan 0.000 0.588 109 E N 0.318 120.578 120.200 0.100 0.000 2.051 109 E HA -0.115 4.235 4.350 -0.000 0.000 0.189 109 E C 1.305 177.946 176.600 0.068 0.000 0.979 109 E CA 1.218 57.668 56.400 0.083 0.000 0.803 109 E CB -0.295 29.442 29.700 0.061 0.000 0.761 109 E HN 0.488 nan 8.360 nan 0.000 0.451 110 N N 0.370 119.100 118.700 0.051 0.000 2.471 110 N HA 0.091 4.831 4.740 -0.000 0.000 0.205 110 N C -0.766 174.749 175.510 0.007 0.000 1.251 110 N CA 0.240 53.307 53.050 0.028 0.000 0.843 110 N CB 0.785 39.286 38.487 0.023 0.000 1.044 110 N HN 0.268 nan 8.380 nan 0.000 0.461 111 V N 1.443 121.371 119.914 0.024 0.000 2.443 111 V HA 0.230 4.350 4.120 -0.000 0.000 0.293 111 V C -0.039 176.038 176.094 -0.028 0.000 1.021 111 V CA -1.073 61.192 62.300 -0.058 0.000 0.848 111 V CB 1.937 33.720 31.823 -0.067 0.000 0.998 111 V HN 0.145 nan 8.190 nan 0.000 0.424 112 K N 4.215 124.546 120.400 -0.115 0.000 2.274 112 K HA 0.702 5.022 4.320 -0.000 0.000 0.262 112 K C -1.584 174.919 176.600 -0.162 0.000 0.961 112 K CA -0.438 55.845 56.287 -0.005 0.000 0.833 112 K CB 1.868 34.377 32.500 0.015 0.000 1.102 112 K HN 0.304 nan 8.250 nan 0.000 0.436 113 F N 1.019 120.856 119.950 -0.190 0.000 2.440 113 F HA 0.660 5.187 4.527 0.000 0.000 0.328 113 F C 0.056 175.539 175.800 -0.528 0.000 1.070 113 F CA -0.910 56.779 58.000 -0.518 0.000 1.011 113 F CB 2.045 40.436 39.000 -1.014 0.000 1.226 113 F HN 0.754 nan 8.300 nan 0.000 0.491 114 A N 1.788 124.302 122.820 -0.511 0.000 2.437 114 A HA 0.568 4.887 4.320 -0.000 0.000 0.293 114 A C -1.824 175.405 177.584 -0.591 0.000 1.038 114 A CA -0.649 51.179 52.037 -0.347 0.000 0.708 114 A CB 0.868 19.749 19.000 -0.199 0.000 1.251 114 A HN 0.724 nan 8.150 nan 0.000 0.409 115 W N 2.404 123.527 121.300 -0.295 0.000 2.520 115 W HA 0.460 5.121 4.660 0.000 0.000 0.323 115 W C -0.689 175.657 176.519 -0.289 0.000 1.062 115 W CA -0.251 56.904 57.345 -0.316 0.000 1.215 115 W CB 1.459 30.788 29.460 -0.217 0.000 1.340 115 W HN 0.636 nan 8.180 nan 0.000 0.516 116 H N 1.971 121.144 119.070 0.172 0.000 2.708 116 H HA 0.129 4.685 4.556 -0.000 0.000 0.320 116 H C -0.218 175.173 175.328 0.105 0.000 0.991 116 H CA -0.774 55.354 56.048 0.132 0.000 1.243 116 H CB 1.768 31.609 29.762 0.132 0.000 1.446 116 H HN 0.223 nan 8.280 nan 0.000 0.502 117 K N 4.469 124.991 120.400 0.203 0.000 2.127 117 K HA 0.105 4.425 4.320 -0.000 0.000 0.261 117 K C -0.363 176.299 176.600 0.103 0.000 1.129 117 K CA 0.006 56.364 56.287 0.119 0.000 0.993 117 K CB 0.119 32.664 32.500 0.075 0.000 1.410 117 K HN 0.837 nan 8.250 nan 0.000 0.380 118 E N 0.983 121.245 120.200 0.104 0.000 2.439 118 E HA 0.172 4.522 4.350 -0.000 0.000 0.279 118 E C -1.123 175.524 176.600 0.078 0.000 1.077 118 E CA -1.113 55.340 56.400 0.088 0.000 0.849 118 E CB 0.617 30.386 29.700 0.114 0.000 1.408 118 E HN 0.329 nan 8.360 nan 0.000 0.457 119 T N -1.784 112.813 114.554 0.073 0.000 2.881 119 T HA 0.267 4.616 4.350 -0.000 0.000 0.278 119 T C 1.245 176.020 174.700 0.124 0.000 0.982 119 T CA -0.043 62.097 62.100 0.068 0.000 0.989 119 T CB 1.299 70.196 68.868 0.049 0.000 1.058 119 T HN 0.621 nan 8.240 nan 0.000 0.529 120 S N 0.535 116.311 115.700 0.126 0.000 2.419 120 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 120 S C 2.099 176.870 174.600 0.285 0.000 1.016 120 S CA 1.062 59.409 58.200 0.245 0.000 0.974 120 S CB -0.980 62.348 63.200 0.213 0.000 0.786 120 S HN 0.622 nan 8.310 nan 0.000 0.492 121 S N 2.054 117.843 115.700 0.148 0.000 2.355 121 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 121 S C 1.943 176.557 174.600 0.024 0.000 1.031 121 S CA 1.259 59.494 58.200 0.058 0.000 0.993 121 S CB -0.373 62.842 63.200 0.024 0.000 0.859 121 S HN 0.687 nan 8.310 nan 0.000 0.453 122 E N -0.133 120.099 120.200 0.053 0.000 2.085 122 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 122 E C 1.842 178.464 176.600 0.038 0.000 0.994 122 E CA 1.373 57.789 56.400 0.027 0.000 0.801 122 E CB -0.285 29.440 29.700 0.041 0.000 0.743 122 E HN 0.605 nan 8.360 nan 0.000 0.453 123 Y N 1.891 122.197 120.300 0.010 0.000 2.097 123 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 123 Y C 2.603 178.492 175.900 -0.019 0.000 1.152 123 Y CA 2.300 60.423 58.100 0.039 0.000 1.136 123 Y CB -0.242 38.311 38.460 0.156 0.000 0.975 123 Y HN -0.009 nan 8.280 nan 0.000 0.498 124 Q N -0.028 119.779 119.800 0.012 0.000 2.014 124 Q HA -0.258 4.082 4.340 -0.000 0.000 0.207 124 Q C 2.447 178.120 176.000 -0.546 0.000 0.993 124 Q CA 3.023 58.490 55.803 -0.559 0.000 0.850 124 Q CB -0.373 27.936 28.738 -0.716 0.000 0.916 124 Q HN 0.636 nan 8.270 nan 0.000 0.417 125 S N 0.142 115.646 115.700 -0.327 0.000 2.356 125 S HA -0.235 4.235 4.470 -0.000 0.000 0.223 125 S C 1.951 176.428 174.600 -0.204 0.000 1.032 125 S CA 1.268 59.320 58.200 -0.247 0.000 1.005 125 S CB -0.579 62.526 63.200 -0.158 0.000 0.867 125 S HN 0.503 nan 8.310 nan 0.000 0.449 126 R N 0.161 120.550 120.500 -0.185 0.000 2.241 126 R HA 0.075 4.414 4.340 -0.000 0.000 0.224 126 R C 1.640 177.815 176.300 -0.208 0.000 1.101 126 R CA 1.240 57.240 56.100 -0.168 0.000 0.995 126 R CB -0.186 30.027 30.300 -0.145 0.000 0.870 126 R HN 0.390 nan 8.270 nan 0.000 0.463 127 M N -0.350 119.087 119.600 -0.272 0.000 2.461 127 M HA 0.070 4.550 4.480 -0.000 0.000 0.255 127 M C 1.575 177.807 176.300 -0.113 0.000 1.137 127 M CA 0.550 55.716 55.300 -0.224 0.000 1.086 127 M CB 0.196 32.613 32.600 -0.305 0.000 1.356 127 M HN 0.178 nan 8.290 nan 0.000 0.487 128 L N 0.395 121.525 121.223 -0.155 0.000 2.554 128 L HA -0.025 4.315 4.340 -0.000 0.000 0.226 128 L C 2.677 179.499 176.870 -0.080 0.000 1.137 128 L CA 0.795 55.571 54.840 -0.107 0.000 0.863 128 L CB -0.534 41.417 42.059 -0.179 0.000 0.985 128 L HN 0.385 nan 8.230 nan 0.000 0.451 129 E N 0.847 120.993 120.200 -0.089 0.000 2.140 129 E HA -0.034 4.315 4.350 -0.000 0.000 0.191 129 E C 1.339 177.909 176.600 -0.050 0.000 0.973 129 E CA 0.344 56.704 56.400 -0.067 0.000 0.829 129 E CB 0.015 29.672 29.700 -0.071 0.000 0.781 129 E HN 0.420 nan 8.360 nan 0.000 0.466 130 K N -0.191 120.177 120.400 -0.054 0.000 2.476 130 K HA 0.416 4.736 4.320 -0.000 0.000 0.263 130 K C 1.561 178.145 176.600 -0.026 0.000 1.086 130 K CA 0.339 56.603 56.287 -0.039 0.000 0.880 130 K CB 0.053 32.528 32.500 -0.042 0.000 1.128 130 K HN 0.345 nan 8.250 nan 0.000 0.497 131 K N 1.250 121.638 120.400 -0.019 0.000 3.029 131 K HA 0.157 4.476 4.320 -0.000 0.000 0.347 131 K C 0.736 177.333 176.600 -0.006 0.000 0.994 131 K CA 1.060 57.340 56.287 -0.013 0.000 1.278 131 K CB -1.329 31.163 32.500 -0.013 0.000 1.270 131 K HN 0.661 nan 8.250 nan 0.000 0.550 132 E N -1.302 118.895 120.200 -0.005 0.000 2.398 132 E HA 0.505 4.854 4.350 -0.000 0.000 0.263 132 E C 0.527 177.130 176.600 0.005 0.000 1.046 132 E CA 0.052 56.451 56.400 -0.001 0.000 0.908 132 E CB -0.797 28.898 29.700 -0.008 0.000 0.963 132 E HN 1.637 nan 8.360 nan 0.000 0.431 133 L N 0.807 122.040 121.223 0.016 0.000 2.416 133 L HA 0.702 5.042 4.340 -0.000 0.000 0.272 133 L C 1.045 177.922 176.870 0.012 0.000 1.161 133 L CA 0.023 54.883 54.840 0.034 0.000 0.845 133 L CB -0.807 41.278 42.059 0.042 0.000 1.119 133 L HN 1.251 nan 8.230 nan 0.000 0.464 134 Q N 2.754 122.575 119.800 0.036 0.000 2.286 134 Q HA 0.534 4.874 4.340 -0.000 0.000 0.257 134 Q C 0.166 176.104 176.000 -0.103 0.000 0.941 134 Q CA -0.668 55.099 55.803 -0.058 0.000 0.912 134 Q CB 0.277 28.989 28.738 -0.043 0.000 1.192 134 Q HN 0.836 nan 8.270 nan 0.000 0.410 135 K N 0.665 120.923 120.400 -0.237 0.000 2.098 135 K HA 0.576 4.896 4.320 -0.000 0.000 0.261 135 K C -1.081 175.224 176.600 -0.492 0.000 0.987 135 K CA -0.427 55.743 56.287 -0.195 0.000 0.916 135 K CB 1.097 33.527 32.500 -0.116 0.000 1.039 135 K HN 0.822 nan 8.250 nan 0.000 0.455 136 W N 0.285 121.579 121.300 -0.010 0.000 2.761 136 W HA 0.303 4.964 4.660 0.000 0.000 0.340 136 W C 0.758 177.286 176.519 0.015 0.000 1.072 136 W CA -0.598 56.749 57.345 0.004 0.000 1.215 136 W CB 1.217 30.681 29.460 0.006 0.000 1.420 136 W HN 0.530 nan 8.180 nan 0.000 0.519 137 D N 0.765 121.308 120.400 0.237 0.000 2.327 137 D HA 0.049 4.689 4.640 -0.000 0.000 0.205 137 D C -0.475 176.023 176.300 0.331 0.000 0.989 137 D CA 0.968 55.078 54.000 0.184 0.000 0.873 137 D CB 0.685 41.531 40.800 0.077 0.000 0.955 137 D HN 0.046 nan 8.370 nan 0.000 0.515 138 F N 0.951 121.001 119.950 0.166 0.000 2.623 138 F HA 0.381 4.908 4.527 -0.001 0.000 0.323 138 F C -1.893 173.970 175.800 0.104 0.000 1.158 138 F CA -1.026 57.056 58.000 0.138 0.000 1.030 138 F CB 1.117 40.198 39.000 0.135 0.000 1.280 138 F HN -0.336 nan 8.300 nan 0.000 0.474 139 I N 6.454 126.751 120.570 -0.455 0.000 2.545 139 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 139 I C -1.146 174.565 176.117 -0.678 0.000 1.040 139 I CA -0.728 60.252 61.300 -0.534 0.000 1.068 139 I CB 2.355 40.152 38.000 -0.339 0.000 1.251 139 I HN 0.637 nan 8.210 nan 0.000 0.424 140 H N 5.409 124.126 119.070 -0.590 0.000 2.771 140 H HA 0.582 5.138 4.556 -0.000 0.000 0.361 140 H C -1.844 173.292 175.328 -0.320 0.000 1.108 140 H CA -1.383 54.395 56.048 -0.449 0.000 1.201 140 H CB 2.071 31.597 29.762 -0.393 0.000 1.681 140 H HN 0.520 nan 8.280 nan 0.000 0.534 141 M N 4.806 124.340 119.600 -0.111 0.000 1.998 141 M HA 0.354 4.834 4.480 -0.000 0.000 0.289 141 M C -0.860 175.407 176.300 -0.056 0.000 0.886 141 M CA -0.325 54.895 55.300 -0.132 0.000 0.853 141 M CB 1.251 33.726 32.600 -0.208 0.000 1.462 141 M HN 0.420 nan 8.290 nan 0.000 0.375 142 I N 4.072 124.662 120.570 0.034 0.000 2.301 142 I HA 0.096 4.265 4.170 -0.000 0.000 0.292 142 I C 0.477 176.633 176.117 0.065 0.000 1.046 142 I CA -0.287 61.031 61.300 0.030 0.000 1.282 142 I CB 0.627 38.678 38.000 0.085 0.000 1.409 142 I HN 0.687 nan 8.210 nan 0.000 0.484 143 Q N 5.486 125.297 119.800 0.018 0.000 2.434 143 Q HA -0.225 4.114 4.340 -0.000 0.000 0.299 143 Q C 0.330 176.469 176.000 0.231 0.000 1.286 143 Q CA 1.009 56.900 55.803 0.147 0.000 0.872 143 Q CB -0.961 27.969 28.738 0.319 0.000 1.193 143 Q HN 0.913 nan 8.270 nan 0.000 0.466 144 M N -4.896 114.721 119.600 0.028 0.000 2.268 144 M HA 0.251 4.731 4.480 -0.000 0.000 0.355 144 M C 0.929 177.221 176.300 -0.013 0.000 0.938 144 M CA 0.489 55.907 55.300 0.197 0.000 1.025 144 M CB -0.073 32.637 32.600 0.182 0.000 1.773 144 M HN 0.069 nan 8.290 nan 0.000 0.613 145 L N -0.030 121.006 121.223 -0.312 0.000 2.265 145 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 145 L C 1.667 178.326 176.870 -0.351 0.000 1.117 145 L CA 1.427 56.084 54.840 -0.305 0.000 0.782 145 L CB -0.814 41.038 42.059 -0.346 0.000 0.914 145 L HN 0.384 nan 8.230 nan 0.000 0.441 146 Y N -1.790 118.297 120.300 -0.355 0.000 2.403 146 Y HA -0.239 4.311 4.550 0.000 0.000 0.291 146 Y C 1.589 177.100 175.900 -0.648 0.000 1.143 146 Y CA 0.923 58.667 58.100 -0.594 0.000 1.257 146 Y CB -0.574 37.366 38.460 -0.866 0.000 0.984 146 Y HN 0.162 nan 8.280 nan 0.000 0.550 147 Y N -1.177 119.148 120.300 0.042 0.000 2.493 147 Y HA 0.316 4.866 4.550 -0.001 0.000 0.275 147 Y C 0.220 176.104 175.900 -0.028 0.000 1.183 147 Y CA -0.725 57.370 58.100 -0.009 0.000 1.258 147 Y CB 0.015 38.471 38.460 -0.005 0.000 1.108 147 Y HN -0.248 nan 8.280 nan 0.000 0.521 148 V N 0.590 120.526 119.914 0.037 0.000 2.472 148 V HA 0.182 4.302 4.120 -0.000 0.000 0.290 148 V C 0.709 176.801 176.094 -0.004 0.000 1.037 148 V CA -0.742 61.575 62.300 0.029 0.000 0.908 148 V CB 1.942 33.776 31.823 0.018 0.000 0.985 148 V HN -0.011 nan 8.190 nan 0.000 0.454 149 K N 1.755 122.157 120.400 0.005 0.000 2.021 149 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 149 K C 0.814 177.405 176.600 -0.014 0.000 1.047 149 K CA 1.028 57.307 56.287 -0.012 0.000 0.943 149 K CB -0.018 32.476 32.500 -0.009 0.000 0.725 149 K HN 0.693 nan 8.250 nan 0.000 0.439 150 D N 0.764 121.163 120.400 -0.001 0.000 2.493 150 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 150 D C 0.967 177.276 176.300 0.016 0.000 1.117 150 D CA -0.135 53.866 54.000 0.001 0.000 0.930 150 D CB 0.230 41.029 40.800 -0.001 0.000 1.010 150 D HN -0.105 nan 8.370 nan 0.000 0.514 151 I N 3.437 124.008 120.570 0.003 0.000 2.163 151 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 151 I C -0.715 175.418 176.117 0.026 0.000 1.085 151 I CA 1.006 62.309 61.300 0.006 0.000 1.347 151 I CB -2.064 35.920 38.000 -0.026 0.000 1.044 151 I HN 0.307 nan 8.210 nan 0.000 0.408 152 P HA -0.131 nan 4.420 nan 0.000 0.214 152 P C 1.774 179.103 177.300 0.049 0.000 1.163 152 P CA 2.159 65.274 63.100 0.024 0.000 0.883 152 P CB -0.039 31.669 31.700 0.012 0.000 0.788 153 A N -1.137 121.710 122.820 0.045 0.000 1.940 153 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 153 A C 2.267 179.920 177.584 0.115 0.000 1.176 153 A CA 2.449 54.520 52.037 0.057 0.000 0.631 153 A CB -1.938 17.071 19.000 0.016 0.000 0.814 153 A HN 0.161 nan 8.150 nan 0.000 0.446 154 T N 0.406 115.040 114.554 0.132 0.000 2.746 154 T HA -0.080 4.269 4.350 -0.000 0.000 0.267 154 T C 1.785 176.677 174.700 0.321 0.000 1.039 154 T CA 1.523 63.776 62.100 0.254 0.000 1.142 154 T CB -0.360 68.647 68.868 0.231 0.000 0.866 154 T HN 0.396 nan 8.240 nan 0.000 0.444 155 L N 0.502 121.840 121.223 0.193 0.000 2.093 155 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 155 L C 2.671 179.646 176.870 0.175 0.000 1.085 155 L CA 1.240 56.181 54.840 0.168 0.000 0.755 155 L CB -0.438 41.664 42.059 0.071 0.000 0.904 155 L HN 0.182 nan 8.230 nan 0.000 0.435 156 K N -0.028 120.456 120.400 0.141 0.000 2.057 156 K HA -0.213 4.106 4.320 -0.000 0.000 0.206 156 K C 2.205 178.913 176.600 0.180 0.000 1.050 156 K CA 1.341 57.707 56.287 0.133 0.000 0.935 156 K CB -0.133 32.426 32.500 0.098 0.000 0.715 156 K HN 0.053 nan 8.250 nan 0.000 0.439 157 F N 0.913 120.871 119.950 0.013 0.000 2.031 157 F HA -0.159 4.367 4.527 -0.001 0.000 0.295 157 F C 1.645 177.377 175.800 -0.113 0.000 1.133 157 F CA 1.564 59.499 58.000 -0.107 0.000 1.188 157 F CB -0.765 38.070 39.000 -0.276 0.000 0.974 157 F HN -0.035 nan 8.300 nan 0.000 0.473 158 F N -0.235 119.612 119.950 -0.171 0.000 2.269 158 F HA -0.227 4.300 4.527 0.001 0.000 0.301 158 F C 2.806 178.516 175.800 -0.149 0.000 1.082 158 F CA 1.605 59.438 58.000 -0.277 0.000 1.360 158 F CB -0.742 38.197 39.000 -0.102 0.000 1.041 158 F HN 0.268 nan 8.300 nan 0.000 0.512 159 H N -0.104 118.988 119.070 0.036 0.000 2.428 159 H HA -0.101 4.454 4.556 -0.001 0.000 0.296 159 H C 2.194 177.519 175.328 -0.006 0.000 1.062 159 H CA 1.555 57.627 56.048 0.039 0.000 1.350 159 H CB -0.038 29.759 29.762 0.059 0.000 1.403 159 H HN 0.301 nan 8.280 nan 0.000 0.533 160 S N 0.240 115.896 115.700 -0.073 0.000 2.555 160 S HA 0.025 4.495 4.470 -0.000 0.000 0.230 160 S C 1.930 176.431 174.600 -0.164 0.000 0.978 160 S CA 0.177 58.310 58.200 -0.111 0.000 0.934 160 S CB -0.402 62.778 63.200 -0.033 0.000 0.766 160 S HN 0.431 nan 8.310 nan 0.000 0.533 161 L N 0.561 121.674 121.223 -0.183 0.000 2.567 161 L HA 0.375 4.715 4.340 -0.000 0.000 0.225 161 L C 0.223 177.126 176.870 0.054 0.000 1.119 161 L CA -0.052 54.765 54.840 -0.039 0.000 0.871 161 L CB -0.242 41.842 42.059 0.042 0.000 1.036 161 L HN 0.276 nan 8.230 nan 0.000 0.459 162 L N 0.819 122.014 121.223 -0.047 0.000 2.418 162 L HA 0.194 4.533 4.340 -0.000 0.000 0.274 162 L C 1.160 178.013 176.870 -0.029 0.000 1.135 162 L CA -0.291 54.537 54.840 -0.019 0.000 0.870 162 L CB 0.509 42.507 42.059 -0.102 0.000 1.154 162 L HN 0.017 nan 8.230 nan 0.000 0.462 163 G N 2.291 111.099 108.800 0.012 0.000 2.508 163 G HA2 0.224 4.184 3.960 -0.000 0.000 0.278 163 G HA3 0.224 4.184 3.960 -0.000 0.000 0.278 163 G C -0.179 174.719 174.900 -0.003 0.000 1.389 163 G CA -0.518 44.574 45.100 -0.013 0.000 1.050 163 G HN 0.517 nan 8.290 nan 0.000 0.522 164 T N 0.466 115.015 114.554 -0.008 0.000 2.908 164 T HA 0.090 4.439 4.350 -0.000 0.000 0.301 164 T C 0.821 175.533 174.700 0.020 0.000 1.019 164 T CA 0.940 63.042 62.100 0.004 0.000 1.152 164 T CB 0.039 68.905 68.868 -0.003 0.000 0.966 164 T HN 0.669 nan 8.240 nan 0.000 0.540 165 N N -0.539 118.181 118.700 0.034 0.000 2.713 165 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 165 N C 0.099 175.654 175.510 0.074 0.000 1.117 165 N CA 0.241 53.322 53.050 0.052 0.000 0.770 165 N CB -0.737 37.777 38.487 0.044 0.000 1.137 165 N HN 0.837 nan 8.380 nan 0.000 0.566 166 A N 0.524 123.391 122.820 0.078 0.000 2.304 166 A HA 0.594 4.914 4.320 -0.000 0.000 0.271 166 A C 0.333 178.019 177.584 0.170 0.000 1.091 166 A CA 0.281 52.394 52.037 0.126 0.000 0.812 166 A CB 0.756 19.821 19.000 0.109 0.000 1.056 166 A HN 0.202 nan 8.150 nan 0.000 0.489 167 K N 0.194 120.756 120.400 0.270 0.000 2.469 167 K HA 0.520 4.840 4.320 -0.000 0.000 0.254 167 K C -1.266 175.510 176.600 0.293 0.000 0.939 167 K CA -0.384 56.089 56.287 0.309 0.000 0.812 167 K CB 2.435 35.152 32.500 0.362 0.000 1.301 167 K HN 0.780 nan 8.250 nan 0.000 0.433 168 M N 3.664 123.377 119.600 0.189 0.000 2.311 168 M HA 0.388 4.868 4.480 -0.000 0.000 0.325 168 M C -1.803 174.543 176.300 0.078 0.000 1.061 168 M CA -1.113 54.209 55.300 0.038 0.000 0.957 168 M CB 1.154 33.787 32.600 0.055 0.000 1.646 168 M HN 0.604 nan 8.290 nan 0.000 0.434 169 L N 6.757 127.957 121.223 -0.037 0.000 2.322 169 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 169 L C -1.754 175.116 176.870 -0.000 0.000 1.014 169 L CA -0.203 54.687 54.840 0.083 0.000 0.815 169 L CB 1.500 43.679 42.059 0.201 0.000 1.247 169 L HN 0.776 nan 8.230 nan 0.000 0.421 170 I N 5.956 126.528 120.570 0.003 0.000 2.582 170 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 170 I C -0.912 175.113 176.117 -0.153 0.000 1.066 170 I CA -0.496 60.755 61.300 -0.081 0.000 1.053 170 I CB 2.154 40.097 38.000 -0.095 0.000 1.241 170 I HN 0.497 nan 8.210 nan 0.000 0.421 171 I N 6.774 127.213 120.570 -0.217 0.000 2.447 171 I HA 0.578 4.748 4.170 -0.000 0.000 0.287 171 I C -0.623 175.331 176.117 -0.271 0.000 1.023 171 I CA -0.794 60.292 61.300 -0.356 0.000 1.083 171 I CB 1.961 39.678 38.000 -0.472 0.000 1.245 171 I HN 0.319 nan 8.210 nan 0.000 0.434 172 V N 3.704 123.469 119.914 -0.249 0.000 3.206 172 V HA 0.611 4.730 4.120 -0.000 0.000 0.305 172 V C -0.041 176.031 176.094 -0.037 0.000 1.257 172 V CA -1.050 61.168 62.300 -0.136 0.000 1.057 172 V CB 1.544 33.250 31.823 -0.195 0.000 1.075 172 V HN 0.481 nan 8.190 nan 0.000 0.443 173 V N -0.453 119.526 119.914 0.109 0.000 2.999 173 V HA 0.470 4.589 4.120 -0.000 0.000 0.307 173 V C 0.788 176.926 176.094 0.072 0.000 1.084 173 V CA 0.730 63.085 62.300 0.091 0.000 1.155 173 V CB 0.767 32.632 31.823 0.070 0.000 0.975 173 V HN 1.411 nan 8.190 nan 0.000 0.490 174 S N 2.669 118.405 115.700 0.060 0.000 2.592 174 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 174 S C 1.422 176.045 174.600 0.039 0.000 1.326 174 S CA 0.047 58.274 58.200 0.044 0.000 1.024 174 S CB 0.949 64.175 63.200 0.044 0.000 0.921 174 S HN 1.437 nan 8.310 nan 0.000 0.527 175 G N 1.177 109.997 108.800 0.034 0.000 2.559 175 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 175 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 175 G C 1.042 175.936 174.900 -0.010 0.000 1.126 175 G CA 0.729 45.846 45.100 0.027 0.000 0.778 175 G HN 0.932 nan 8.290 nan 0.000 0.543 176 S N -0.069 115.619 115.700 -0.020 0.000 2.574 176 S HA 0.384 4.854 4.470 -0.000 0.000 0.242 176 S C 0.843 175.383 174.600 -0.099 0.000 0.982 176 S CA 0.243 58.412 58.200 -0.053 0.000 0.977 176 S CB 0.008 63.191 63.200 -0.027 0.000 0.814 176 S HN 0.367 nan 8.310 nan 0.000 0.464 177 S N -0.114 115.520 115.700 -0.110 0.000 2.730 177 S HA 0.711 5.181 4.470 -0.000 0.000 0.284 177 S C 1.416 175.790 174.600 -0.375 0.000 1.153 177 S CA -0.188 57.901 58.200 -0.185 0.000 0.995 177 S CB 0.629 63.805 63.200 -0.039 0.000 1.058 177 S HN 0.282 nan 8.310 nan 0.000 0.552 178 G N -0.384 108.004 108.800 -0.687 0.000 2.422 178 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.218 178 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.218 178 G C 0.873 175.317 174.900 -0.761 0.000 1.146 178 G CA 0.258 44.752 45.100 -1.010 0.000 0.769 178 G HN 0.829 nan 8.290 nan 0.000 0.547 179 W N 1.011 121.942 121.300 -0.615 0.000 2.318 179 W HA -0.091 4.569 4.660 0.000 0.000 0.313 179 W C 2.340 178.288 176.519 -0.952 0.000 1.221 179 W CA 1.057 57.871 57.345 -0.885 0.000 1.266 179 W CB -0.181 28.612 29.460 -1.111 0.000 1.150 179 W HN 0.211 nan 8.180 nan 0.000 0.496 180 D N 0.641 120.840 120.400 -0.336 0.000 2.116 180 D HA -0.216 4.423 4.640 -0.000 0.000 0.193 180 D C 1.846 178.037 176.300 -0.182 0.000 0.998 180 D CA 1.669 55.580 54.000 -0.147 0.000 0.836 180 D CB 0.049 40.798 40.800 -0.084 0.000 0.951 180 D HN 0.047 nan 8.370 nan 0.000 0.449 181 K N 0.480 120.665 120.400 -0.359 0.000 2.057 181 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 181 K C 2.255 178.675 176.600 -0.299 0.000 1.050 181 K CA 0.212 56.239 56.287 -0.432 0.000 0.935 181 K CB -0.874 31.096 32.500 -0.883 0.000 0.715 181 K HN 0.255 nan 8.250 nan 0.000 0.439 182 L N 0.245 121.271 121.223 -0.328 0.000 2.017 182 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 182 L C 2.004 179.000 176.870 0.209 0.000 1.073 182 L CA 1.659 56.547 54.840 0.080 0.000 0.745 182 L CB -0.497 41.565 42.059 0.004 0.000 0.894 182 L HN 0.169 nan 8.230 nan 0.000 0.432 183 W N 0.293 121.597 121.300 0.006 0.000 2.409 183 W HA -0.059 4.600 4.660 -0.000 0.000 0.299 183 W C 2.542 178.938 176.519 -0.205 0.000 1.203 183 W CA 0.869 58.056 57.345 -0.264 0.000 1.298 183 W CB -1.010 28.140 29.460 -0.516 0.000 1.127 183 W HN 0.199 nan 8.180 nan 0.000 0.528 184 K N 0.518 120.986 120.400 0.113 0.000 2.032 184 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 184 K C 2.050 178.654 176.600 0.006 0.000 1.048 184 K CA 1.752 58.068 56.287 0.049 0.000 0.927 184 K CB -0.385 32.135 32.500 0.033 0.000 0.712 184 K HN -0.006 nan 8.250 nan 0.000 0.441 185 K N -0.376 120.039 120.400 0.025 0.000 2.228 185 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 185 K C 0.622 176.999 176.600 -0.371 0.000 1.051 185 K CA 1.136 57.352 56.287 -0.119 0.000 0.960 185 K CB 0.315 32.807 32.500 -0.013 0.000 0.743 185 K HN 0.156 nan 8.250 nan 0.000 0.458 186 Y N -1.569 118.679 120.300 -0.086 0.000 2.626 186 Y HA 0.273 4.823 4.550 -0.000 0.000 0.248 186 Y C 1.611 177.225 175.900 -0.476 0.000 1.147 186 Y CA -0.213 57.693 58.100 -0.323 0.000 1.219 186 Y CB 0.614 38.795 38.460 -0.465 0.000 1.279 186 Y HN 0.063 nan 8.280 nan 0.000 0.541 187 G N 0.643 109.390 108.800 -0.089 0.000 2.469 187 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 187 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 187 G C 1.808 176.770 174.900 0.105 0.000 1.150 187 G CA 1.729 46.794 45.100 -0.058 0.000 0.763 187 G HN 0.453 nan 8.290 nan 0.000 0.561 188 S N -0.197 115.522 115.700 0.032 0.000 2.470 188 S HA 0.109 4.579 4.470 -0.000 0.000 0.225 188 S C 1.972 176.610 174.600 0.063 0.000 1.006 188 S CA 0.197 58.442 58.200 0.074 0.000 0.934 188 S CB -0.039 63.184 63.200 0.039 0.000 0.778 188 S HN 0.389 nan 8.310 nan 0.000 0.517 189 R N 0.151 120.628 120.500 -0.038 0.000 2.319 189 R HA 0.349 4.689 4.340 -0.000 0.000 0.204 189 R C -0.673 175.734 176.300 0.179 0.000 0.954 189 R CA 0.106 56.212 56.100 0.010 0.000 1.066 189 R CB -0.115 30.162 30.300 -0.038 0.000 0.991 189 R HN 0.446 nan 8.270 nan 0.000 0.486 190 F N 0.527 120.622 119.950 0.241 0.000 2.522 190 F HA 0.360 4.887 4.527 -0.000 0.000 0.324 190 F C -1.886 174.027 175.800 0.189 0.000 1.077 190 F CA -3.247 54.901 58.000 0.248 0.000 0.944 190 F CB 1.647 40.815 39.000 0.281 0.000 1.175 190 F HN -0.286 nan 8.300 nan 0.000 0.468 191 P HA -0.016 nan 4.420 nan 0.000 0.260 191 P C -0.658 176.728 177.300 0.145 0.000 1.172 191 P CA 0.382 63.602 63.100 0.201 0.000 0.760 191 P CB 0.292 32.085 31.700 0.155 0.000 0.773 192 Q N 2.657 122.514 119.800 0.094 0.000 2.337 192 Q HA 0.207 4.547 4.340 -0.000 0.000 0.255 192 Q C -0.270 175.727 176.000 -0.005 0.000 0.997 192 Q CA -0.266 55.556 55.803 0.032 0.000 0.925 192 Q CB 0.237 28.994 28.738 0.032 0.000 1.212 192 Q HN 0.434 nan 8.270 nan 0.000 0.436 193 D N 2.200 122.569 120.400 -0.051 0.000 2.414 193 D HA 0.073 4.713 4.640 -0.000 0.000 0.232 193 D C -0.299 175.951 176.300 -0.084 0.000 1.070 193 D CA -0.379 53.588 54.000 -0.054 0.000 0.839 193 D CB 1.263 42.031 40.800 -0.053 0.000 1.079 193 D HN 0.772 nan 8.370 nan 0.000 0.521 194 D N 2.694 123.058 120.400 -0.060 0.000 2.355 194 D HA -0.077 4.563 4.640 -0.000 0.000 0.253 194 D C 1.371 177.639 176.300 -0.053 0.000 1.187 194 D CA -0.124 53.838 54.000 -0.063 0.000 0.900 194 D CB -0.232 40.542 40.800 -0.042 0.000 0.915 194 D HN 0.308 nan 8.370 nan 0.000 0.516 195 L N -0.417 120.774 121.223 -0.052 0.000 2.556 195 L HA 0.332 4.672 4.340 -0.000 0.000 0.226 195 L C 1.438 178.319 176.870 0.019 0.000 1.089 195 L CA 0.713 55.544 54.840 -0.015 0.000 0.864 195 L CB -0.785 41.261 42.059 -0.022 0.000 1.067 195 L HN 0.603 nan 8.230 nan 0.000 0.477 196 C N -1.238 118.012 119.300 -0.083 0.000 3.090 196 C HA 0.704 5.164 4.460 -0.000 0.000 0.347 196 C C -0.723 174.060 174.990 -0.345 0.000 1.147 196 C CA -0.574 58.331 59.018 -0.188 0.000 1.305 196 C CB 0.931 28.547 27.740 -0.207 0.000 1.692 196 C HN 0.879 nan 8.230 nan 0.000 0.506 197 Q N 1.353 120.931 119.800 -0.370 0.000 2.359 197 Q HA 0.641 4.981 4.340 -0.000 0.000 0.275 197 Q C -1.568 174.107 176.000 -0.541 0.000 1.082 197 Q CA -0.676 54.845 55.803 -0.471 0.000 0.849 197 Q CB 1.567 30.148 28.738 -0.261 0.000 1.377 197 Q HN 0.789 nan 8.270 nan 0.000 0.452 198 Y N 0.752 120.779 120.300 -0.455 0.000 2.402 198 Y HA 0.446 4.995 4.550 -0.000 0.000 0.333 198 Y C -0.148 175.583 175.900 -0.282 0.000 1.076 198 Y CA -0.322 57.320 58.100 -0.762 0.000 1.299 198 Y CB 0.681 38.620 38.460 -0.867 0.000 1.197 198 Y HN 0.394 nan 8.280 nan 0.000 0.517 199 I N 2.830 123.451 120.570 0.084 0.000 2.607 199 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 199 I C -0.307 176.022 176.117 0.354 0.000 1.129 199 I CA -0.511 60.893 61.300 0.173 0.000 1.042 199 I CB 2.599 40.586 38.000 -0.021 0.000 1.242 199 I HN 0.678 nan 8.210 nan 0.000 0.421 200 T N -0.103 114.601 114.554 0.251 0.000 2.858 200 T HA 0.328 4.678 4.350 -0.000 0.000 0.285 200 T C 1.016 175.758 174.700 0.070 0.000 1.052 200 T CA 0.055 62.281 62.100 0.209 0.000 1.009 200 T CB 1.561 70.555 68.868 0.210 0.000 1.241 200 T HN 0.565 nan 8.240 nan 0.000 0.542 201 S N -0.186 115.536 115.700 0.037 0.000 2.423 201 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 201 S C 1.271 175.862 174.600 -0.016 0.000 1.014 201 S CA 1.423 59.614 58.200 -0.014 0.000 0.965 201 S CB -0.872 62.324 63.200 -0.007 0.000 0.785 201 S HN 0.765 nan 8.310 nan 0.000 0.495 202 D N 2.168 122.579 120.400 0.018 0.000 2.084 202 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 202 D C 1.747 178.050 176.300 0.006 0.000 0.990 202 D CA 1.617 55.628 54.000 0.018 0.000 0.826 202 D CB -0.233 40.589 40.800 0.036 0.000 0.971 202 D HN 0.383 nan 8.370 nan 0.000 0.453 203 D N 0.017 120.429 120.400 0.019 0.000 2.104 203 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 203 D C 2.157 178.437 176.300 -0.034 0.000 0.994 203 D CA 0.594 54.598 54.000 0.007 0.000 0.830 203 D CB -0.304 40.512 40.800 0.026 0.000 0.959 203 D HN 0.150 nan 8.370 nan 0.000 0.452 204 L N 1.275 122.460 121.223 -0.063 0.000 2.017 204 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 204 L C 2.612 179.375 176.870 -0.179 0.000 1.073 204 L CA 2.274 57.043 54.840 -0.120 0.000 0.745 204 L CB -1.193 40.778 42.059 -0.147 0.000 0.894 204 L HN 0.119 nan 8.230 nan 0.000 0.432 205 T N -3.085 111.352 114.554 -0.195 0.000 2.833 205 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 205 T C 1.793 176.443 174.700 -0.082 0.000 1.054 205 T CA 1.494 63.438 62.100 -0.259 0.000 1.135 205 T CB -0.531 68.265 68.868 -0.120 0.000 0.869 205 T HN 0.592 nan 8.240 nan 0.000 0.466 206 Q N 0.592 120.372 119.800 -0.034 0.000 2.079 206 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 206 Q C 2.373 178.371 176.000 -0.004 0.000 0.974 206 Q CA 1.155 56.961 55.803 0.005 0.000 0.840 206 Q CB -0.352 28.392 28.738 0.009 0.000 0.898 206 Q HN 0.573 nan 8.270 nan 0.000 0.430 207 M N -0.070 119.512 119.600 -0.030 0.000 2.229 207 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 207 M C 1.935 178.220 176.300 -0.025 0.000 1.063 207 M CA 1.103 56.388 55.300 -0.025 0.000 1.114 207 M CB 0.011 32.590 32.600 -0.035 0.000 1.387 207 M HN 0.274 nan 8.290 nan 0.000 0.420 208 L N -0.398 120.790 121.223 -0.059 0.000 2.072 208 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 208 L C 1.943 178.866 176.870 0.089 0.000 1.079 208 L CA 0.778 55.601 54.840 -0.029 0.000 0.752 208 L CB -0.636 41.305 42.059 -0.197 0.000 0.906 208 L HN 0.237 nan 8.230 nan 0.000 0.436 209 D N 0.032 120.508 120.400 0.127 0.000 2.144 209 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 209 D C 1.880 178.219 176.300 0.066 0.000 0.984 209 D CA 1.030 55.113 54.000 0.138 0.000 0.834 209 D CB -0.252 40.623 40.800 0.124 0.000 0.955 209 D HN 0.253 nan 8.370 nan 0.000 0.465 210 N N 0.342 119.067 118.700 0.041 0.000 2.244 210 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 210 N C 1.902 177.423 175.510 0.017 0.000 1.016 210 N CA 0.260 53.325 53.050 0.024 0.000 0.866 210 N CB -0.199 38.297 38.487 0.016 0.000 0.980 210 N HN 0.252 nan 8.380 nan 0.000 0.430 211 L N -0.328 120.902 121.223 0.013 0.000 2.478 211 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 211 L C 0.964 177.829 176.870 -0.009 0.000 1.140 211 L CA 0.341 55.179 54.840 -0.003 0.000 0.842 211 L CB -0.394 41.654 42.059 -0.018 0.000 0.953 211 L HN 0.214 nan 8.230 nan 0.000 0.452 212 G N 0.814 109.621 108.800 0.012 0.000 2.198 212 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 212 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 212 G C 0.013 174.910 174.900 -0.006 0.000 1.042 212 G CA -0.074 45.032 45.100 0.010 0.000 0.791 212 G HN 0.233 nan 8.290 nan 0.000 0.502 213 L N -0.769 120.458 121.223 0.006 0.000 2.360 213 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 213 L C 0.777 177.701 176.870 0.090 0.000 1.057 213 L CA -0.980 53.850 54.840 -0.016 0.000 0.803 213 L CB 1.479 43.484 42.059 -0.090 0.000 1.207 213 L HN 0.123 nan 8.230 nan 0.000 0.445 214 K N 2.045 122.487 120.400 0.069 0.000 2.248 214 K HA 0.401 4.720 4.320 -0.000 0.000 0.281 214 K C -1.424 175.244 176.600 0.112 0.000 1.054 214 K CA -0.370 55.932 56.287 0.025 0.000 0.903 214 K CB 0.735 33.249 32.500 0.023 0.000 1.077 214 K HN 0.484 nan 8.250 nan 0.000 0.474 215 Y N 0.035 120.357 120.300 0.037 0.000 2.677 215 Y HA 0.636 5.185 4.550 -0.001 0.000 0.334 215 Y C -1.451 174.462 175.900 0.022 0.000 1.154 215 Y CA -1.349 56.780 58.100 0.050 0.000 1.070 215 Y CB 1.436 39.920 38.460 0.041 0.000 1.294 215 Y HN 0.505 nan 8.280 nan 0.000 0.475 216 E N 0.409 120.763 120.200 0.256 0.000 2.290 216 E HA 0.511 4.861 4.350 -0.000 0.000 0.274 216 E C -2.093 174.542 176.600 0.059 0.000 0.889 216 E CA -0.597 55.824 56.400 0.034 0.000 0.760 216 E CB 1.993 31.672 29.700 -0.035 0.000 1.206 216 E HN 0.950 nan 8.360 nan 0.000 0.419 217 C N 6.045 125.305 119.300 -0.067 0.000 2.301 217 C HA 0.624 5.084 4.460 -0.000 0.000 0.323 217 C C -1.412 173.494 174.990 -0.139 0.000 1.265 217 C CA -0.430 58.587 59.018 -0.002 0.000 1.503 217 C CB -0.917 26.899 27.740 0.125 0.000 2.195 217 C HN 0.685 nan 8.230 nan 0.000 0.477 218 Y N 3.700 124.144 120.300 0.239 0.000 2.352 218 Y HA 0.518 5.068 4.550 -0.001 0.000 0.339 218 Y C 0.357 176.415 175.900 0.263 0.000 0.992 218 Y CA -0.625 57.616 58.100 0.234 0.000 1.100 218 Y CB 0.784 39.415 38.460 0.285 0.000 1.192 218 Y HN 0.563 nan 8.280 nan 0.000 0.458 219 D N 2.282 122.880 120.400 0.331 0.000 2.217 219 D HA 0.562 5.202 4.640 -0.000 0.000 0.248 219 D C -1.406 175.056 176.300 0.270 0.000 1.008 219 D CA -0.344 53.821 54.000 0.274 0.000 0.914 219 D CB 2.020 42.917 40.800 0.161 0.000 1.182 219 D HN 0.345 nan 8.370 nan 0.000 0.451 220 L N 2.386 123.775 121.223 0.276 0.000 2.516 220 L HA 0.344 4.684 4.340 -0.000 0.000 0.267 220 L C -1.690 175.287 176.870 0.178 0.000 0.957 220 L CA -0.849 54.124 54.840 0.221 0.000 0.860 220 L CB 1.595 43.807 42.059 0.255 0.000 1.265 220 L HN 0.249 nan 8.230 nan 0.000 0.403 221 L N 3.797 125.089 121.223 0.115 0.000 2.490 221 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 221 L C -0.002 176.920 176.870 0.086 0.000 1.201 221 L CA 1.161 56.050 54.840 0.082 0.000 0.869 221 L CB 0.788 42.877 42.059 0.050 0.000 1.123 221 L HN 0.817 nan 8.230 nan 0.000 0.484 222 S N 2.436 118.183 115.700 0.080 0.000 2.556 222 S HA 0.872 5.342 4.470 -0.000 0.000 0.271 222 S C -0.674 173.968 174.600 0.070 0.000 1.135 222 S CA 0.041 58.291 58.200 0.083 0.000 0.858 222 S CB 1.403 64.675 63.200 0.121 0.000 1.114 222 S HN 1.080 nan 8.310 nan 0.000 0.468 223 T N 0.611 115.203 114.554 0.063 0.000 2.901 223 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 223 T C -0.757 174.001 174.700 0.098 0.000 1.084 223 T CA -0.807 61.333 62.100 0.067 0.000 1.008 223 T CB 1.669 70.558 68.868 0.035 0.000 1.170 223 T HN 0.782 nan 8.240 nan 0.000 0.509 224 M N 2.754 122.441 119.600 0.145 0.000 2.124 224 M HA 0.377 4.856 4.480 -0.000 0.000 0.280 224 M C -1.550 174.823 176.300 0.121 0.000 0.954 224 M CA -0.458 54.944 55.300 0.169 0.000 0.958 224 M CB 1.347 34.154 32.600 0.344 0.000 1.611 224 M HN 0.842 nan 8.290 nan 0.000 0.449 225 D N 5.563 126.016 120.400 0.088 0.000 2.349 225 D HA 0.132 4.772 4.640 -0.000 0.000 0.266 225 D C 0.607 176.931 176.300 0.039 0.000 1.293 225 D CA 0.112 54.152 54.000 0.067 0.000 0.926 225 D CB 0.293 41.136 40.800 0.072 0.000 1.090 225 D HN 0.653 nan 8.370 nan 0.000 0.502 226 I N 0.698 121.254 120.570 -0.023 0.000 3.805 226 I HA 0.236 4.405 4.170 -0.000 0.000 0.337 226 I C 0.975 177.031 176.117 -0.103 0.000 1.539 226 I CA -0.634 60.590 61.300 -0.127 0.000 1.176 226 I CB 0.435 38.281 38.000 -0.257 0.000 1.248 226 I HN 0.074 nan 8.210 nan 0.000 0.437 227 S N 1.555 117.234 115.700 -0.035 0.000 2.382 227 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 227 S C 1.252 175.841 174.600 -0.018 0.000 1.027 227 S CA 1.780 59.969 58.200 -0.017 0.000 0.991 227 S CB -0.266 62.939 63.200 0.008 0.000 0.823 227 S HN 0.590 nan 8.310 nan 0.000 0.469 228 D N 0.447 120.833 120.400 -0.022 0.000 2.378 228 D HA 0.014 4.653 4.640 -0.000 0.000 0.222 228 D C 1.311 177.611 176.300 0.001 0.000 0.980 228 D CA 0.309 54.304 54.000 -0.007 0.000 0.907 228 D CB -0.407 40.382 40.800 -0.018 0.000 0.899 228 D HN 0.390 nan 8.370 nan 0.000 0.527 229 C N -0.850 118.411 119.300 -0.067 0.000 2.539 229 C HA 0.074 4.534 4.460 -0.000 0.000 0.268 229 C C 2.260 177.321 174.990 0.118 0.000 1.395 229 C CA 0.296 59.271 59.018 -0.072 0.000 1.757 229 C CB -1.649 25.818 27.740 -0.454 0.000 1.851 229 C HN 0.445 nan 8.230 nan 0.000 0.545 230 F N -0.533 119.453 119.950 0.061 0.000 2.661 230 F HA 0.664 5.191 4.527 -0.000 0.000 0.306 230 F C 0.795 176.638 175.800 0.071 0.000 1.094 230 F CA 0.127 58.175 58.000 0.079 0.000 1.254 230 F CB -0.739 38.282 39.000 0.036 0.000 1.040 230 F HN 0.199 nan 8.300 nan 0.000 0.562 231 I N 0.586 121.201 120.570 0.075 0.000 2.412 231 I HA 0.459 4.628 4.170 -0.000 0.000 0.279 231 I C -0.055 176.103 176.117 0.067 0.000 1.063 231 I CA -1.178 60.157 61.300 0.057 0.000 1.193 231 I CB -0.364 37.662 38.000 0.043 0.000 1.370 231 I HN 0.274 nan 8.210 nan 0.000 0.479 232 D N 4.153 124.588 120.400 0.059 0.000 2.752 232 D HA 0.123 4.763 4.640 -0.000 0.000 0.225 232 D C 1.470 177.793 176.300 0.038 0.000 1.104 232 D CA 2.472 56.500 54.000 0.046 0.000 0.832 232 D CB 0.585 41.401 40.800 0.026 0.000 1.161 232 D HN 1.527 nan 8.370 nan 0.000 0.505 233 G N 3.629 112.451 108.800 0.037 0.000 2.162 233 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 233 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 233 G C 0.541 175.465 174.900 0.040 0.000 0.976 233 G CA 0.253 45.370 45.100 0.029 0.000 0.655 233 G HN 0.709 nan 8.290 nan 0.000 0.533 234 N N 1.154 119.888 118.700 0.058 0.000 2.416 234 N HA 0.152 4.892 4.740 -0.000 0.000 0.265 234 N C 1.398 176.944 175.510 0.060 0.000 1.195 234 N CA 0.438 53.521 53.050 0.054 0.000 0.943 234 N CB 0.304 38.826 38.487 0.058 0.000 1.115 234 N HN 0.584 nan 8.380 nan 0.000 0.481 235 E N 2.234 122.459 120.200 0.042 0.000 2.204 235 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 235 E C 1.153 177.773 176.600 0.033 0.000 0.990 235 E CA 0.688 57.112 56.400 0.040 0.000 0.821 235 E CB 0.203 29.920 29.700 0.029 0.000 0.750 235 E HN 0.627 nan 8.360 nan 0.000 0.477 236 N N 0.448 119.156 118.700 0.014 0.000 2.305 236 N HA -0.072 4.668 4.740 -0.000 0.000 0.179 236 N C 2.051 177.533 175.510 -0.047 0.000 1.019 236 N CA 0.919 53.948 53.050 -0.034 0.000 0.869 236 N CB 0.085 38.537 38.487 -0.057 0.000 1.000 236 N HN 0.121 nan 8.380 nan 0.000 0.431 237 G N 0.421 109.218 108.800 -0.004 0.000 2.462 237 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 237 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 237 G C 1.027 176.014 174.900 0.145 0.000 1.121 237 G CA 0.838 45.944 45.100 0.010 0.000 0.758 237 G HN 0.344 nan 8.290 nan 0.000 0.559 238 D N 0.115 120.638 120.400 0.205 0.000 2.149 238 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 238 D C 2.586 179.022 176.300 0.226 0.000 0.972 238 D CA 0.204 54.387 54.000 0.306 0.000 0.835 238 D CB -0.113 40.786 40.800 0.165 0.000 0.966 238 D HN 0.284 nan 8.370 nan 0.000 0.476 239 L N 0.263 121.546 121.223 0.099 0.000 2.012 239 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 239 L C 2.926 179.826 176.870 0.051 0.000 1.073 239 L CA 1.295 56.169 54.840 0.057 0.000 0.748 239 L CB -1.005 41.046 42.059 -0.013 0.000 0.891 239 L HN 0.156 nan 8.230 nan 0.000 0.431 240 L N -2.287 118.915 121.223 -0.035 0.000 2.191 240 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 240 L C 2.201 179.011 176.870 -0.100 0.000 1.103 240 L CA 2.042 56.825 54.840 -0.095 0.000 0.769 240 L CB -1.921 39.996 42.059 -0.237 0.000 0.908 240 L HN 0.400 nan 8.230 nan 0.000 0.438 241 W N -0.097 121.157 121.300 -0.078 0.000 2.358 241 W HA -0.133 4.527 4.660 -0.000 0.000 0.303 241 W C 2.318 178.739 176.519 -0.163 0.000 1.208 241 W CA 1.303 58.570 57.345 -0.131 0.000 1.274 241 W CB 0.022 29.479 29.460 -0.006 0.000 1.138 241 W HN 0.418 nan 8.180 nan 0.000 0.515 242 D N -0.872 119.650 120.400 0.202 0.000 2.144 242 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 242 D C 1.730 178.073 176.300 0.072 0.000 0.978 242 D CA 1.104 55.179 54.000 0.126 0.000 0.833 242 D CB -0.846 40.045 40.800 0.150 0.000 0.961 242 D HN 0.039 nan 8.370 nan 0.000 0.470 243 F N 1.105 121.018 119.950 -0.061 0.000 2.113 243 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 243 F C 2.004 177.785 175.800 -0.031 0.000 1.103 243 F CA 1.032 58.985 58.000 -0.078 0.000 1.248 243 F CB -0.306 38.627 39.000 -0.113 0.000 0.999 243 F HN -0.113 nan 8.300 nan 0.000 0.475 244 L N -0.290 120.872 121.223 -0.102 0.000 2.017 244 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 244 L C 2.505 179.224 176.870 -0.252 0.000 1.073 244 L CA 2.023 56.738 54.840 -0.209 0.000 0.745 244 L CB -1.257 40.495 42.059 -0.512 0.000 0.894 244 L HN 0.303 nan 8.230 nan 0.000 0.432 245 T N -4.008 110.244 114.554 -0.503 0.000 3.043 245 T HA -0.069 4.280 4.350 -0.000 0.000 0.263 245 T C 1.028 175.354 174.700 -0.623 0.000 1.094 245 T CA 0.674 62.149 62.100 -1.042 0.000 1.127 245 T CB 0.064 68.106 68.868 -1.377 0.000 0.905 245 T HN 0.301 nan 8.240 nan 0.000 0.490 246 E N 0.518 120.556 120.200 -0.270 0.000 2.694 246 E HA -0.151 4.198 4.350 -0.000 0.000 0.272 246 E C -0.924 175.660 176.600 -0.027 0.000 1.040 246 E CA 0.924 57.266 56.400 -0.097 0.000 0.809 246 E CB -2.173 27.498 29.700 -0.049 0.000 1.389 246 E HN 0.648 nan 8.360 nan 0.000 0.413 247 T N 0.068 114.610 114.554 -0.019 0.000 2.921 247 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 247 T C -0.126 174.661 174.700 0.144 0.000 1.013 247 T CA -0.085 62.073 62.100 0.098 0.000 0.990 247 T CB 1.191 70.184 68.868 0.207 0.000 1.023 247 T HN 0.232 nan 8.240 nan 0.000 0.447 248 C N 3.619 122.997 119.300 0.129 0.000 2.653 248 C HA 0.147 4.607 4.460 -0.000 0.000 0.421 248 C C 1.328 176.388 174.990 0.115 0.000 1.334 248 C CA -0.385 58.704 59.018 0.117 0.000 1.885 248 C CB -1.011 26.784 27.740 0.091 0.000 2.645 248 C HN 1.009 nan 8.230 nan 0.000 0.601 249 N N 1.018 119.782 118.700 0.107 0.000 2.710 249 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 249 N C 0.434 175.980 175.510 0.061 0.000 1.059 249 N CA 0.825 53.918 53.050 0.072 0.000 0.720 249 N CB -0.971 37.534 38.487 0.029 0.000 0.983 249 N HN 0.855 nan 8.380 nan 0.000 0.544 250 F N 1.763 121.697 119.950 -0.025 0.000 2.085 250 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 250 F C 1.999 177.701 175.800 -0.163 0.000 1.096 250 F CA 2.060 60.019 58.000 -0.069 0.000 1.227 250 F CB -0.176 38.795 39.000 -0.048 0.000 0.983 250 F HN 0.200 nan 8.300 nan 0.000 0.482 251 N N 0.337 118.928 118.700 -0.182 0.000 2.137 251 N HA -0.169 4.570 4.740 -0.000 0.000 0.190 251 N C 1.455 176.780 175.510 -0.307 0.000 1.017 251 N CA 1.543 54.378 53.050 -0.359 0.000 0.859 251 N CB -0.542 37.789 38.487 -0.260 0.000 1.002 251 N HN 0.391 nan 8.380 nan 0.000 0.428 252 A N -0.516 122.184 122.820 -0.201 0.000 2.507 252 A HA 0.306 4.626 4.320 -0.000 0.000 0.270 252 A C 0.995 178.489 177.584 -0.151 0.000 1.318 252 A CA -0.027 51.918 52.037 -0.153 0.000 0.924 252 A CB 0.308 19.256 19.000 -0.087 0.000 1.061 252 A HN 0.156 nan 8.150 nan 0.000 0.516 253 T N -1.232 113.190 114.554 -0.220 0.000 3.074 253 T HA 0.356 4.706 4.350 -0.000 0.000 0.258 253 T C 0.736 175.297 174.700 -0.232 0.000 0.891 253 T CA 0.507 62.505 62.100 -0.171 0.000 0.867 253 T CB 0.247 69.053 68.868 -0.102 0.000 1.261 253 T HN 0.487 nan 8.240 nan 0.000 0.537 254 A N 3.029 125.582 122.820 -0.445 0.000 2.366 254 A HA 0.631 4.950 4.320 -0.000 0.000 0.272 254 A C -2.562 174.835 177.584 -0.311 0.000 1.135 254 A CA -1.351 50.382 52.037 -0.508 0.000 0.804 254 A CB -0.194 18.037 19.000 -1.282 0.000 1.064 254 A HN 0.068 nan 8.150 nan 0.000 0.499 255 P HA 0.011 nan 4.420 nan 0.000 0.259 255 P C -1.937 175.300 177.300 -0.105 0.000 1.163 255 P CA -0.435 62.608 63.100 -0.094 0.000 0.760 255 P CB 0.129 31.810 31.700 -0.031 0.000 0.762 256 P HA -0.200 nan 4.420 nan 0.000 0.219 256 P C 0.510 177.781 177.300 -0.048 0.000 1.144 256 P CA 1.430 64.479 63.100 -0.086 0.000 0.806 256 P CB -0.037 31.623 31.700 -0.065 0.000 0.771 257 D N -1.815 118.571 120.400 -0.024 0.000 2.347 257 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 257 D C 1.679 178.007 176.300 0.046 0.000 0.985 257 D CA 0.348 54.354 54.000 0.009 0.000 0.879 257 D CB -0.216 40.591 40.800 0.012 0.000 0.919 257 D HN 0.183 nan 8.370 nan 0.000 0.526 258 L N 0.843 122.091 121.223 0.042 0.000 2.115 258 L HA 0.108 4.448 4.340 -0.000 0.000 0.200 258 L C 2.344 179.295 176.870 0.135 0.000 1.094 258 L CA 1.134 56.052 54.840 0.129 0.000 0.769 258 L CB -0.451 41.693 42.059 0.142 0.000 0.931 258 L HN -0.269 nan 8.230 nan 0.000 0.455 259 R N -0.209 120.308 120.500 0.029 0.000 2.103 259 R HA -0.216 4.123 4.340 -0.000 0.000 0.242 259 R C 2.061 178.375 176.300 0.024 0.000 1.142 259 R CA 1.683 57.779 56.100 -0.006 0.000 0.960 259 R CB -0.529 29.626 30.300 -0.242 0.000 0.858 259 R HN 0.536 nan 8.270 nan 0.000 0.439 260 A N 0.551 123.374 122.820 0.005 0.000 1.986 260 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 260 A C 1.978 179.595 177.584 0.055 0.000 1.171 260 A CA 1.870 53.920 52.037 0.022 0.000 0.640 260 A CB -0.482 18.524 19.000 0.010 0.000 0.811 260 A HN 0.615 nan 8.150 nan 0.000 0.451 261 E N -0.418 119.837 120.200 0.092 0.000 2.051 261 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 261 E C 1.972 178.622 176.600 0.082 0.000 0.979 261 E CA 0.613 57.092 56.400 0.131 0.000 0.803 261 E CB -0.163 29.689 29.700 0.254 0.000 0.761 261 E HN 0.622 nan 8.360 nan 0.000 0.451 262 L N 0.342 121.588 121.223 0.039 0.000 2.013 262 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 262 L C 2.598 179.469 176.870 0.002 0.000 1.073 262 L CA 1.355 56.155 54.840 -0.067 0.000 0.753 262 L CB -0.961 41.191 42.059 0.153 0.000 0.890 262 L HN 0.332 nan 8.230 nan 0.000 0.432 263 G N 0.129 109.005 108.800 0.127 0.000 2.529 263 G HA2 -0.415 3.544 3.960 -0.000 0.000 0.219 263 G HA3 -0.415 3.544 3.960 -0.000 0.000 0.219 263 G C 1.885 176.779 174.900 -0.009 0.000 1.177 263 G CA 1.804 46.968 45.100 0.105 0.000 0.773 263 G HN 0.423 nan 8.290 nan 0.000 0.573 264 K N 0.402 120.786 120.400 -0.027 0.000 2.097 264 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 264 K C 2.137 178.650 176.600 -0.144 0.000 1.050 264 K CA 1.956 58.211 56.287 -0.054 0.000 0.938 264 K CB -0.712 31.775 32.500 -0.022 0.000 0.718 264 K HN 0.364 nan 8.250 nan 0.000 0.442 265 D N 0.186 120.423 120.400 -0.272 0.000 2.162 265 D HA 0.008 4.648 4.640 -0.000 0.000 0.203 265 D C 1.350 177.151 176.300 -0.832 0.000 0.967 265 D CA 0.555 54.161 54.000 -0.658 0.000 0.840 265 D CB 0.055 40.293 40.800 -0.937 0.000 0.972 265 D HN 0.340 nan 8.370 nan 0.000 0.482 266 L N 0.909 121.831 121.223 -0.501 0.000 2.949 266 L HA -0.028 4.312 4.340 -0.000 0.000 0.263 266 L C 1.147 177.962 176.870 -0.092 0.000 1.190 266 L CA 0.577 55.269 54.840 -0.246 0.000 1.022 266 L CB -0.196 41.700 42.059 -0.271 0.000 1.313 266 L HN -0.018 nan 8.230 nan 0.000 0.413 267 Q N -2.062 117.682 119.800 -0.093 0.000 1.985 267 Q HA 0.119 4.459 4.340 -0.000 0.000 0.221 267 Q C 0.013 176.020 176.000 0.011 0.000 0.728 267 Q CA -0.304 55.486 55.803 -0.022 0.000 0.882 267 Q CB 1.193 29.912 28.738 -0.033 0.000 1.203 267 Q HN 0.297 nan 8.270 nan 0.000 0.441 268 E N 1.958 122.165 120.200 0.012 0.000 2.404 268 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 268 E C -1.948 174.725 176.600 0.122 0.000 1.074 268 E CA -1.508 54.937 56.400 0.074 0.000 0.917 268 E CB 0.430 30.194 29.700 0.106 0.000 0.965 268 E HN -0.043 nan 8.360 nan 0.000 0.433 269 P HA -0.156 nan 4.420 nan 0.000 0.227 269 P C 0.818 178.142 177.300 0.040 0.000 1.145 269 P CA 1.756 64.884 63.100 0.048 0.000 0.769 269 P CB 0.256 31.976 31.700 0.033 0.000 0.769 270 E N -1.887 118.374 120.200 0.101 0.000 2.201 270 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 270 E C 1.431 177.968 176.600 -0.105 0.000 0.957 270 E CA 0.484 56.890 56.400 0.010 0.000 0.858 270 E CB -1.227 28.502 29.700 0.048 0.000 0.816 270 E HN 0.160 nan 8.360 nan 0.000 0.475 271 F N 0.937 120.821 119.950 -0.110 0.000 2.164 271 F HA 0.351 4.878 4.527 -0.000 0.000 0.287 271 F C 1.086 176.737 175.800 -0.249 0.000 1.086 271 F CA 0.895 58.795 58.000 -0.165 0.000 1.249 271 F CB 0.480 39.496 39.000 0.025 0.000 1.059 271 F HN 0.012 nan 8.300 nan 0.000 0.490 272 S N -1.411 114.363 115.700 0.123 0.000 2.588 272 S HA 0.790 5.260 4.470 -0.000 0.000 0.275 272 S C -0.914 173.700 174.600 0.023 0.000 1.130 272 S CA -0.813 57.410 58.200 0.039 0.000 0.855 272 S CB 1.878 65.151 63.200 0.122 0.000 1.116 272 S HN 0.205 nan 8.310 nan 0.000 0.472 273 A N 0.902 123.724 122.820 0.002 0.000 2.325 273 A HA 0.865 5.184 4.320 -0.000 0.000 0.333 273 A C -0.241 177.349 177.584 0.009 0.000 1.155 273 A CA -0.723 51.316 52.037 0.003 0.000 0.814 273 A CB 0.758 19.754 19.000 -0.008 0.000 1.206 273 A HN 0.976 nan 8.150 nan 0.000 0.482 274 K N 1.563 121.968 120.400 0.008 0.000 2.292 274 K HA 0.774 5.093 4.320 -0.000 0.000 0.257 274 K C -0.600 176.003 176.600 0.005 0.000 0.940 274 K CA -0.219 56.072 56.287 0.008 0.000 0.811 274 K CB 0.995 33.500 32.500 0.007 0.000 1.120 274 K HN 1.350 nan 8.250 nan 0.000 0.428 275 K N -1.357 119.046 120.400 0.005 0.000 2.653 275 K HA 0.579 4.898 4.320 -0.000 0.000 0.274 275 K C 0.100 176.701 176.600 0.003 0.000 0.974 275 K CA 0.095 56.384 56.287 0.003 0.000 0.868 275 K CB 0.829 33.330 32.500 0.002 0.000 1.408 275 K HN 1.452 nan 8.250 nan 0.000 0.397 276 E N 0.331 120.532 120.200 0.002 0.000 2.637 276 E HA -0.109 4.241 4.350 -0.000 0.000 0.265 276 E C 0.947 177.548 176.600 0.002 0.000 1.073 276 E CA 1.717 58.117 56.400 0.001 0.000 0.778 276 E CB -2.653 27.047 29.700 -0.001 0.000 1.362 276 E HN 2.408 nan 8.360 nan 0.000 0.413 277 G N -1.587 107.215 108.800 0.003 0.000 2.179 277 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 277 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 277 G C 0.283 175.186 174.900 0.005 0.000 1.010 277 G CA 1.170 46.273 45.100 0.004 0.000 0.736 277 G HN 1.148 nan 8.290 nan 0.000 0.513 278 K N -1.133 119.270 120.400 0.005 0.000 2.350 278 K HA 0.731 5.051 4.320 -0.000 0.000 0.241 278 K C -0.607 175.997 176.600 0.007 0.000 0.994 278 K CA -1.014 55.277 56.287 0.006 0.000 0.839 278 K CB 2.879 35.383 32.500 0.006 0.000 1.244 278 K HN 0.041 nan 8.250 nan 0.000 0.443 279 V N 2.853 122.771 119.914 0.007 0.000 2.407 279 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 279 V C -0.815 175.292 176.094 0.022 0.000 1.018 279 V CA -0.773 61.532 62.300 0.009 0.000 0.842 279 V CB 1.034 32.852 31.823 -0.007 0.000 0.996 279 V HN 0.525 nan 8.190 nan 0.000 0.426 280 L N 5.558 126.800 121.223 0.032 0.000 2.337 280 L HA 0.469 4.808 4.340 -0.000 0.000 0.269 280 L C -0.271 176.639 176.870 0.066 0.000 1.018 280 L CA -0.441 54.428 54.840 0.047 0.000 0.876 280 L CB 0.964 43.037 42.059 0.024 0.000 1.236 280 L HN 0.512 nan 8.230 nan 0.000 0.436 281 F N 3.538 123.437 119.950 -0.084 0.000 2.623 281 F HA -0.042 4.485 4.527 -0.000 0.000 0.383 281 F C 1.148 176.883 175.800 -0.110 0.000 1.077 281 F CA 0.062 57.978 58.000 -0.139 0.000 1.268 281 F CB 0.290 39.150 39.000 -0.234 0.000 1.053 281 F HN 0.462 nan 8.300 nan 0.000 0.571 282 N N 4.826 123.130 118.700 -0.660 0.000 2.416 282 N HA -0.096 4.644 4.740 -0.000 0.000 0.271 282 N C -0.218 175.050 175.510 -0.404 0.000 1.245 282 N CA 0.301 53.081 53.050 -0.451 0.000 0.940 282 N CB -0.216 38.011 38.487 -0.434 0.000 1.175 282 N HN 0.670 nan 8.380 nan 0.000 0.483 283 N N 2.088 120.754 118.700 -0.056 0.000 2.380 283 N HA 0.099 4.839 4.740 -0.000 0.000 0.255 283 N C -0.865 174.749 175.510 0.175 0.000 1.158 283 N CA -0.328 52.844 53.050 0.203 0.000 0.878 283 N CB 0.220 38.926 38.487 0.365 0.000 1.138 283 N HN 0.301 nan 8.380 nan 0.000 0.509 284 T N 0.948 115.549 114.554 0.078 0.000 2.923 284 T HA 0.027 4.377 4.350 -0.000 0.000 0.304 284 T C 0.302 175.067 174.700 0.109 0.000 1.044 284 T CA 0.428 62.581 62.100 0.087 0.000 1.141 284 T CB 0.418 69.313 68.868 0.045 0.000 1.023 284 T HN 0.137 nan 8.240 nan 0.000 0.533 285 L N 2.158 123.453 121.223 0.119 0.000 2.330 285 L HA 0.539 4.878 4.340 -0.000 0.000 0.271 285 L C 0.321 177.201 176.870 0.017 0.000 1.013 285 L CA -0.833 54.023 54.840 0.025 0.000 0.816 285 L CB 1.931 43.962 42.059 -0.048 0.000 1.287 285 L HN 0.554 nan 8.230 nan 0.000 0.435 286 S N 1.100 116.708 115.700 -0.153 0.000 2.482 286 S HA 0.667 5.137 4.470 -0.000 0.000 0.303 286 S C -1.023 173.386 174.600 -0.319 0.000 1.091 286 S CA -0.412 57.751 58.200 -0.061 0.000 1.057 286 S CB 1.116 64.303 63.200 -0.022 0.000 1.031 286 S HN 0.233 nan 8.310 nan 0.000 0.485 287 F N 2.472 122.386 119.950 -0.061 0.000 2.382 287 F HA 0.527 5.054 4.527 -0.001 0.000 0.361 287 F C -0.421 175.441 175.800 0.104 0.000 1.109 287 F CA -0.852 57.062 58.000 -0.143 0.000 1.031 287 F CB 0.534 39.160 39.000 -0.623 0.000 1.234 287 F HN 0.281 nan 8.300 nan 0.000 0.445 288 I N 3.818 124.490 120.570 0.169 0.000 2.359 288 I HA 0.418 4.588 4.170 -0.000 0.000 0.294 288 I C -0.426 175.842 176.117 0.251 0.000 0.987 288 I CA -0.710 60.701 61.300 0.184 0.000 1.225 288 I CB 1.607 39.611 38.000 0.007 0.000 1.366 288 I HN 0.189 nan 8.210 nan 0.000 0.466 289 V N 7.490 127.610 119.914 0.342 0.000 2.357 289 V HA 0.446 4.565 4.120 -0.000 0.000 0.284 289 V C 0.039 176.313 176.094 0.300 0.000 1.018 289 V CA -0.533 61.975 62.300 0.347 0.000 0.841 289 V CB 1.313 33.399 31.823 0.438 0.000 0.991 289 V HN 0.447 nan 8.190 nan 0.000 0.437 290 I N 4.788 125.512 120.570 0.256 0.000 2.312 290 I HA 0.373 4.542 4.170 -0.000 0.000 0.290 290 I C 0.232 176.502 176.117 0.254 0.000 1.008 290 I CA -0.595 60.859 61.300 0.257 0.000 1.226 290 I CB 1.327 39.461 38.000 0.224 0.000 1.371 290 I HN 0.531 nan 8.210 nan 0.000 0.468 291 E N 4.741 125.083 120.200 0.236 0.000 2.366 291 E HA 0.359 4.709 4.350 -0.000 0.000 0.266 291 E C 0.167 176.913 176.600 0.244 0.000 1.051 291 E CA -0.280 56.243 56.400 0.205 0.000 0.884 291 E CB 1.094 30.889 29.700 0.158 0.000 1.006 291 E HN 0.648 nan 8.360 nan 0.000 0.417 292 A N 0.000 122.913 122.820 0.155 0.000 2.254 292 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 292 A CA 0.000 52.071 52.037 0.056 0.000 0.836 292 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486