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 3hae_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.807 174.900 -0.155 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 S N -0.675 114.924 115.700 -0.168 0.000 2.587 2 S HA 0.561 5.032 4.470 0.000 0.000 0.260 2 S C -0.311 174.020 174.600 -0.448 0.000 1.353 2 S CA 0.278 58.394 58.200 -0.140 0.000 0.995 2 S CB 0.377 63.535 63.200 -0.070 0.000 0.912 2 S HN 0.634 nan 8.310 nan 0.000 0.568 3 H N -0.958 118.103 119.070 -0.015 0.000 3.008 3 H HA 0.645 5.201 4.556 0.000 0.000 0.354 3 H C -0.680 174.633 175.328 -0.026 0.000 1.252 3 H CA -0.674 55.346 56.048 -0.046 0.000 1.117 3 H CB 1.640 31.316 29.762 -0.143 0.000 1.857 3 H HN 0.659 nan 8.280 nan 0.000 0.547 4 S N 0.823 116.602 115.700 0.131 0.000 2.607 4 S HA 0.666 5.136 4.470 0.000 0.000 0.273 4 S C -1.125 173.553 174.600 0.130 0.000 1.148 4 S CA -1.002 57.269 58.200 0.117 0.000 0.833 4 S CB 2.122 65.381 63.200 0.098 0.000 1.130 4 S HN 0.674 nan 8.310 nan 0.000 0.470 5 M N 1.715 121.405 119.600 0.151 0.000 2.326 5 M HA 0.617 5.097 4.480 0.000 0.000 0.292 5 M C -1.897 174.473 176.300 0.117 0.000 1.081 5 M CA -0.360 55.035 55.300 0.159 0.000 0.919 5 M CB 1.675 34.395 32.600 0.201 0.000 1.634 5 M HN 0.803 nan 8.290 nan 0.000 0.451 6 R N 3.392 123.901 120.500 0.015 0.000 2.673 6 R HA 0.481 4.821 4.340 0.000 0.000 0.281 6 R C -2.107 173.926 176.300 -0.446 0.000 0.991 6 R CA -0.586 55.408 56.100 -0.175 0.000 0.896 6 R CB 2.017 32.170 30.300 -0.244 0.000 1.201 6 R HN 0.692 nan 8.270 nan 0.000 0.457 7 Y N 1.322 121.366 120.300 -0.426 0.000 2.409 7 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 7 Y C -0.254 174.983 175.900 -1.104 0.000 1.033 7 Y CA -0.634 57.053 58.100 -0.687 0.000 1.094 7 Y CB 1.453 39.420 38.460 -0.822 0.000 1.210 7 Y HN 0.363 nan 8.280 nan 0.000 0.456 8 F N 3.643 123.286 119.950 -0.510 0.000 2.493 8 F HA 0.580 5.107 4.527 0.000 0.000 0.329 8 F C -1.140 174.293 175.800 -0.612 0.000 1.126 8 F CA -1.066 56.703 58.000 -0.385 0.000 0.937 8 F CB 0.948 39.865 39.000 -0.137 0.000 1.146 8 F HN 0.177 nan 8.300 nan 0.000 0.442 9 F N 0.477 120.506 119.950 0.132 0.000 2.532 9 F HA 0.742 5.270 4.527 0.000 0.000 0.321 9 F C -0.130 175.686 175.800 0.026 0.000 1.089 9 F CA -0.997 57.031 58.000 0.046 0.000 0.926 9 F CB 2.257 41.430 39.000 0.289 0.000 1.168 9 F HN 0.227 nan 8.300 nan 0.000 0.459 10 T N 0.903 115.494 114.554 0.061 0.000 2.921 10 T HA 0.581 4.932 4.350 0.000 0.000 0.297 10 T C -0.918 173.835 174.700 0.088 0.000 1.013 10 T CA -0.947 61.173 62.100 0.033 0.000 0.990 10 T CB 1.591 70.455 68.868 -0.006 0.000 1.023 10 T HN 0.478 nan 8.240 nan 0.000 0.447 11 S N 1.790 117.547 115.700 0.094 0.000 2.502 11 S HA 0.725 5.195 4.470 0.000 0.000 0.304 11 S C -0.623 174.042 174.600 0.109 0.000 1.097 11 S CA -0.780 57.537 58.200 0.195 0.000 1.045 11 S CB 1.668 65.021 63.200 0.254 0.000 1.019 11 S HN 0.547 nan 8.310 nan 0.000 0.481 12 V N 3.018 123.004 119.914 0.120 0.000 2.483 12 V HA 0.502 4.622 4.120 0.000 0.000 0.297 12 V C 0.198 176.353 176.094 0.100 0.000 1.027 12 V CA -0.751 61.600 62.300 0.084 0.000 0.855 12 V CB 1.853 33.704 31.823 0.048 0.000 0.995 12 V HN 0.997 nan 8.190 nan 0.000 0.424 13 S N 5.619 121.386 115.700 0.112 0.000 2.584 13 S HA 0.600 5.070 4.470 0.000 0.000 0.273 13 S C -0.015 174.634 174.600 0.082 0.000 1.311 13 S CA -0.668 57.599 58.200 0.112 0.000 1.034 13 S CB 0.694 63.980 63.200 0.143 0.000 0.939 13 S HN 0.840 nan 8.310 nan 0.000 0.513 14 R N 1.009 121.551 120.500 0.071 0.000 2.629 14 R HA 0.399 4.739 4.340 0.000 0.000 0.275 14 R C -3.313 173.016 176.300 0.048 0.000 1.719 14 R CA -1.747 54.383 56.100 0.050 0.000 1.472 14 R CB 0.200 30.524 30.300 0.041 0.000 1.237 14 R HN 0.355 nan 8.270 nan 0.000 0.589 15 P HA 0.079 nan 4.420 nan 0.000 0.267 15 P C 0.911 178.232 177.300 0.034 0.000 1.205 15 P CA 1.164 64.292 63.100 0.047 0.000 0.765 15 P CB 1.218 32.951 31.700 0.055 0.000 0.828 16 G N 2.342 111.159 108.800 0.029 0.000 2.399 16 G HA2 -0.234 3.727 3.960 0.000 0.000 0.216 16 G HA3 -0.234 3.727 3.960 0.000 0.000 0.216 16 G C 0.457 175.369 174.900 0.021 0.000 1.096 16 G CA -0.265 44.849 45.100 0.022 0.000 0.650 16 G HN 0.623 nan 8.290 nan 0.000 0.512 17 R N 0.939 121.453 120.500 0.023 0.000 2.607 17 R HA 0.579 4.919 4.340 0.000 0.000 0.261 17 R C 1.763 178.080 176.300 0.028 0.000 1.051 17 R CA 0.445 56.558 56.100 0.022 0.000 1.110 17 R CB 0.400 30.713 30.300 0.021 0.000 1.158 17 R HN 0.617 nan 8.270 nan 0.000 0.543 18 G N 0.673 109.490 108.800 0.028 0.000 2.081 18 G HA2 -0.272 3.688 3.960 0.000 0.000 0.864 18 G HA3 -0.272 3.688 3.960 0.000 0.000 0.864 18 G C -0.406 174.519 174.900 0.042 0.000 1.118 18 G CA 0.326 45.446 45.100 0.034 0.000 1.148 18 G HN 0.610 nan 8.290 nan 0.000 0.671 19 E N 1.092 121.323 120.200 0.051 0.000 2.280 19 E HA 0.313 4.663 4.350 0.000 0.000 0.264 19 E C -2.116 174.534 176.600 0.083 0.000 1.064 19 E CA -1.670 54.767 56.400 0.062 0.000 0.900 19 E CB 0.904 30.641 29.700 0.061 0.000 1.123 19 E HN 0.216 nan 8.360 nan 0.000 0.418 20 P HA -0.078 nan 4.420 nan 0.000 0.265 20 P C -0.608 176.794 177.300 0.169 0.000 1.187 20 P CA 0.201 63.380 63.100 0.131 0.000 0.766 20 P CB 0.442 32.236 31.700 0.155 0.000 0.820 21 R N 3.072 123.664 120.500 0.154 0.000 2.347 21 R HA 0.330 4.670 4.340 0.000 0.000 0.304 21 R C -1.315 175.145 176.300 0.268 0.000 1.072 21 R CA -0.057 56.144 56.100 0.168 0.000 0.980 21 R CB -0.598 29.758 30.300 0.093 0.000 0.986 21 R HN 0.374 nan 8.270 nan 0.000 0.448 22 F N 5.993 126.036 119.950 0.155 0.000 2.467 22 F HA 0.577 5.104 4.527 0.000 0.000 0.336 22 F C -1.116 174.829 175.800 0.242 0.000 1.123 22 F CA -1.071 57.069 58.000 0.234 0.000 0.964 22 F CB 0.993 40.180 39.000 0.312 0.000 1.136 22 F HN 0.449 nan 8.300 nan 0.000 0.447 23 I N 5.629 125.970 120.570 -0.382 0.000 2.466 23 I HA 0.678 4.848 4.170 0.000 0.000 0.289 23 I C -0.911 174.905 176.117 -0.501 0.000 1.026 23 I CA -0.823 60.291 61.300 -0.309 0.000 1.078 23 I CB 1.844 39.758 38.000 -0.143 0.000 1.249 23 I HN 0.777 nan 8.210 nan 0.000 0.429 24 A N 6.277 128.899 122.820 -0.330 0.000 2.414 24 A HA 0.931 5.251 4.320 0.000 0.000 0.306 24 A C -1.020 176.465 177.584 -0.165 0.000 1.054 24 A CA -0.561 51.302 52.037 -0.290 0.000 0.724 24 A CB 1.950 20.875 19.000 -0.125 0.000 1.267 24 A HN 0.570 nan 8.150 nan 0.000 0.418 25 V N -1.023 118.777 119.914 -0.190 0.000 3.012 25 V HA 0.963 5.083 4.120 0.000 0.000 0.307 25 V C -0.008 176.043 176.094 -0.070 0.000 1.166 25 V CA -0.148 62.070 62.300 -0.137 0.000 0.974 25 V CB 1.414 33.166 31.823 -0.117 0.000 1.040 25 V HN 1.615 nan 8.190 nan 0.000 0.428 26 G N 1.530 110.191 108.800 -0.231 0.000 2.461 26 G HA2 0.724 4.684 3.960 0.000 0.000 0.323 26 G HA3 0.724 4.684 3.960 0.000 0.000 0.323 26 G C -1.881 172.974 174.900 -0.075 0.000 1.229 26 G CA -0.664 44.273 45.100 -0.271 0.000 0.941 26 G HN 0.670 nan 8.290 nan 0.000 0.477 27 Y N 0.097 120.542 120.300 0.243 0.000 2.562 27 Y HA 0.587 5.137 4.550 0.000 0.000 0.343 27 Y C -0.044 176.054 175.900 0.331 0.000 1.025 27 Y CA -0.842 57.492 58.100 0.389 0.000 1.082 27 Y CB 2.907 41.551 38.460 0.306 0.000 1.264 27 Y HN 0.367 nan 8.280 nan 0.000 0.478 28 V N 3.135 123.325 119.914 0.460 0.000 2.444 28 V HA 0.285 4.405 4.120 0.000 0.000 0.294 28 V C -0.386 175.897 176.094 0.315 0.000 1.022 28 V CA -0.992 61.464 62.300 0.261 0.000 0.850 28 V CB 1.002 32.874 31.823 0.082 0.000 0.992 28 V HN 0.973 nan 8.190 nan 0.000 0.426 29 D N 3.502 124.042 120.400 0.233 0.000 3.750 29 D HA -0.259 4.382 4.640 0.000 0.000 0.149 29 D C 0.416 176.853 176.300 0.229 0.000 0.867 29 D CA 1.926 56.033 54.000 0.179 0.000 1.010 29 D CB -0.321 40.586 40.800 0.178 0.000 0.462 29 D HN 0.730 nan 8.370 nan 0.000 0.436 30 D N 0.649 121.210 120.400 0.269 0.000 2.615 30 D HA 0.197 4.837 4.640 0.000 0.000 0.236 30 D C -0.364 176.340 176.300 0.674 0.000 1.233 30 D CA 0.242 54.453 54.000 0.351 0.000 0.829 30 D CB 0.113 41.009 40.800 0.161 0.000 1.024 30 D HN 0.090 nan 8.370 nan 0.000 0.490 31 T N 0.676 115.645 114.554 0.691 0.000 2.791 31 T HA 0.188 4.538 4.350 0.000 0.000 0.288 31 T C 0.069 175.045 174.700 0.460 0.000 0.999 31 T CA -0.613 61.826 62.100 0.566 0.000 0.952 31 T CB 2.384 71.554 68.868 0.503 0.000 0.938 31 T HN -0.028 nan 8.240 nan 0.000 0.444 32 Q N 2.336 122.214 119.800 0.131 0.000 2.352 32 Q HA 0.287 4.627 4.340 0.000 0.000 0.260 32 Q C -0.213 175.753 176.000 -0.056 0.000 0.976 32 Q CA -0.051 55.483 55.803 -0.450 0.000 0.881 32 Q CB 0.340 28.722 28.738 -0.594 0.000 1.235 32 Q HN 0.833 nan 8.270 nan 0.000 0.419 33 F N 1.915 121.699 119.950 -0.277 0.000 2.856 33 F HA 0.278 4.806 4.527 0.000 0.000 0.338 33 F C -0.602 175.080 175.800 -0.197 0.000 1.005 33 F CA -0.413 57.395 58.000 -0.319 0.000 1.155 33 F CB 0.169 38.863 39.000 -0.510 0.000 1.010 33 F HN 0.175 nan 8.300 nan 0.000 0.587 34 V N 0.690 120.074 119.914 -0.883 0.000 3.074 34 V HA 0.847 4.967 4.120 0.000 0.000 0.314 34 V C -0.591 175.333 176.094 -0.283 0.000 1.117 34 V CA -1.067 60.961 62.300 -0.454 0.000 1.014 34 V CB 1.829 33.391 31.823 -0.435 0.000 1.057 34 V HN 0.596 nan 8.190 nan 0.000 0.438 35 R N 1.191 121.630 120.500 -0.101 0.000 2.752 35 R HA 0.834 5.174 4.340 0.000 0.000 0.271 35 R C -2.312 174.053 176.300 0.108 0.000 1.026 35 R CA -0.685 55.383 56.100 -0.055 0.000 0.901 35 R CB 2.237 32.480 30.300 -0.096 0.000 1.243 35 R HN 0.885 nan 8.270 nan 0.000 0.463 36 F N 1.185 121.102 119.950 -0.054 0.000 2.635 36 F HA 0.377 4.904 4.527 0.000 0.000 0.314 36 F C -2.051 173.748 175.800 -0.001 0.000 1.119 36 F CA -0.591 57.419 58.000 0.017 0.000 1.000 36 F CB 2.364 41.430 39.000 0.111 0.000 1.278 36 F HN 0.699 nan 8.300 nan 0.000 0.446 37 D N 3.158 123.118 120.400 -0.732 0.000 2.542 37 D HA 0.161 4.801 4.640 0.000 0.000 0.252 37 D C 0.707 176.625 176.300 -0.636 0.000 1.222 37 D CA 0.314 54.051 54.000 -0.437 0.000 0.895 37 D CB 2.148 42.791 40.800 -0.262 0.000 1.207 37 D HN 0.616 nan 8.370 nan 0.000 0.558 38 S N 3.093 118.672 115.700 -0.201 0.000 2.407 38 S HA -0.248 4.223 4.470 0.000 0.000 0.235 38 S C 1.096 175.664 174.600 -0.053 0.000 1.036 38 S CA 1.375 59.592 58.200 0.027 0.000 1.013 38 S CB 0.000 63.410 63.200 0.350 0.000 0.820 38 S HN 0.417 nan 8.310 nan 0.000 0.476 39 D N 1.573 121.931 120.400 -0.071 0.000 2.347 39 D HA 0.430 5.071 4.640 0.000 0.000 0.213 39 D C 0.838 177.084 176.300 -0.091 0.000 0.985 39 D CA 0.719 54.687 54.000 -0.054 0.000 0.879 39 D CB 0.101 40.881 40.800 -0.034 0.000 0.919 39 D HN 0.657 nan 8.370 nan 0.000 0.526 40 A N -0.035 122.687 122.820 -0.162 0.000 2.313 40 A HA 0.572 4.892 4.320 0.000 0.000 0.261 40 A C 1.509 179.022 177.584 -0.117 0.000 1.090 40 A CA 0.288 52.236 52.037 -0.148 0.000 0.807 40 A CB 0.627 19.511 19.000 -0.193 0.000 1.055 40 A HN 0.114 nan 8.150 nan 0.000 0.492 41 A N 0.266 123.034 122.820 -0.086 0.000 1.930 41 A HA -0.029 4.291 4.320 0.000 0.000 0.217 41 A C 2.330 179.886 177.584 -0.046 0.000 1.175 41 A CA 2.296 54.299 52.037 -0.056 0.000 0.627 41 A CB -0.942 18.030 19.000 -0.046 0.000 0.815 41 A HN 1.605 nan 8.150 nan 0.000 0.443 42 S N -2.851 112.811 115.700 -0.062 0.000 2.470 42 S HA 0.025 4.495 4.470 0.000 0.000 0.225 42 S C 0.970 175.577 174.600 0.011 0.000 1.006 42 S CA 1.129 59.310 58.200 -0.031 0.000 0.934 42 S CB 0.017 63.190 63.200 -0.045 0.000 0.778 42 S HN 0.463 nan 8.310 nan 0.000 0.517 43 Q N 0.269 120.065 119.800 -0.007 0.000 2.502 43 Q HA -0.101 4.239 4.340 0.000 0.000 0.273 43 Q C -0.481 175.721 176.000 0.337 0.000 1.127 43 Q CA 0.800 56.685 55.803 0.136 0.000 0.952 43 Q CB -1.804 27.009 28.738 0.125 0.000 1.333 43 Q HN 0.766 nan 8.270 nan 0.000 0.494 44 R N -0.561 120.102 120.500 0.272 0.000 2.744 44 R HA 0.562 4.902 4.340 0.000 0.000 0.279 44 R C -0.381 176.190 176.300 0.451 0.000 0.977 44 R CA -1.294 55.003 56.100 0.328 0.000 0.906 44 R CB 1.163 31.548 30.300 0.141 0.000 1.197 44 R HN 0.215 nan 8.270 nan 0.000 0.463 45 M N 2.028 121.897 119.600 0.448 0.000 2.246 45 M HA 0.079 4.560 4.480 0.000 0.000 0.350 45 M C -0.635 175.845 176.300 0.300 0.000 1.406 45 M CA 1.011 56.559 55.300 0.413 0.000 1.089 45 M CB 0.342 33.145 32.600 0.338 0.000 1.782 45 M HN 0.379 nan 8.290 nan 0.000 0.457 46 E N 6.902 127.191 120.200 0.148 0.000 2.195 46 E HA 0.521 4.871 4.350 0.000 0.000 0.271 46 E C -2.429 174.131 176.600 -0.066 0.000 0.923 46 E CA -2.143 54.205 56.400 -0.088 0.000 0.790 46 E CB 1.322 30.963 29.700 -0.099 0.000 1.155 46 E HN 0.462 nan 8.360 nan 0.000 0.402 47 P HA 0.119 nan 4.420 nan 0.000 0.272 47 P C -0.307 176.927 177.300 -0.111 0.000 1.223 47 P CA -0.204 62.864 63.100 -0.052 0.000 0.784 47 P CB 0.931 32.527 31.700 -0.174 0.000 0.923 48 R N -0.257 120.166 120.500 -0.129 0.000 2.519 48 R HA 0.492 4.833 4.340 0.000 0.000 0.375 48 R C -0.151 176.044 176.300 -0.175 0.000 0.926 48 R CA -0.289 55.721 56.100 -0.150 0.000 1.166 48 R CB 0.380 30.584 30.300 -0.161 0.000 1.626 48 R HN 0.595 nan 8.270 nan 0.000 0.529 49 A N 0.680 123.331 122.820 -0.283 0.000 2.515 49 A HA 0.667 4.987 4.320 0.000 0.000 0.298 49 A C -2.275 175.050 177.584 -0.433 0.000 1.059 49 A CA -1.240 50.553 52.037 -0.408 0.000 0.698 49 A CB 1.923 20.447 19.000 -0.794 0.000 1.289 49 A HN -0.185 nan 8.150 nan 0.000 0.404 50 P HA -0.137 nan 4.420 nan 0.000 0.215 50 P C 1.474 178.731 177.300 -0.072 0.000 1.153 50 P CA 1.675 64.716 63.100 -0.097 0.000 0.853 50 P CB -0.157 31.554 31.700 0.018 0.000 0.788 51 W N -0.610 120.716 121.300 0.044 0.000 2.468 51 W HA -0.023 4.637 4.660 0.000 0.000 0.262 51 W C 1.289 177.840 176.519 0.053 0.000 1.241 51 W CA 0.056 57.422 57.345 0.036 0.000 1.232 51 W CB -1.427 28.035 29.460 0.003 0.000 1.124 51 W HN -0.059 nan 8.180 nan 0.000 0.597 52 I N 1.470 121.887 120.570 -0.254 0.000 3.030 52 I HA -0.058 4.112 4.170 0.000 0.000 0.270 52 I C 2.396 178.633 176.117 0.201 0.000 1.211 52 I CA 1.171 62.430 61.300 -0.067 0.000 1.479 52 I CB -0.360 37.513 38.000 -0.210 0.000 1.105 52 I HN -0.185 nan 8.210 nan 0.000 0.447 53 E N 0.098 120.396 120.200 0.163 0.000 2.171 53 E HA -0.326 4.025 4.350 0.000 0.000 0.197 53 E C 2.034 178.779 176.600 0.242 0.000 0.997 53 E CA 1.377 57.903 56.400 0.210 0.000 0.810 53 E CB -0.024 29.716 29.700 0.065 0.000 0.738 53 E HN 0.512 nan 8.360 nan 0.000 0.467 54 Q N 0.568 120.479 119.800 0.185 0.000 2.248 54 Q HA -0.125 4.215 4.340 0.000 0.000 0.208 54 Q C 0.055 176.155 176.000 0.167 0.000 0.984 54 Q CA 0.895 56.795 55.803 0.163 0.000 0.875 54 Q CB 0.073 28.896 28.738 0.141 0.000 0.910 54 Q HN 0.217 nan 8.270 nan 0.000 0.433 55 E N 0.222 120.508 120.200 0.142 0.000 2.398 55 E HA 0.143 4.493 4.350 0.000 0.000 0.263 55 E C 0.254 176.986 176.600 0.221 0.000 1.046 55 E CA 0.342 56.747 56.400 0.007 0.000 0.908 55 E CB 0.528 29.857 29.700 -0.618 0.000 0.963 55 E HN 0.280 nan 8.360 nan 0.000 0.431 56 G N 2.391 111.304 108.800 0.187 0.000 2.616 56 G HA2 0.126 4.087 3.960 0.000 0.000 0.268 56 G HA3 0.126 4.087 3.960 0.000 0.000 0.268 56 G C -1.409 173.689 174.900 0.331 0.000 1.213 56 G CA -0.903 44.343 45.100 0.243 0.000 0.926 56 G HN 0.306 nan 8.290 nan 0.000 0.523 57 P HA -0.134 nan 4.420 nan 0.000 0.219 57 P C 1.068 178.527 177.300 0.265 0.000 1.146 57 P CA 1.352 64.646 63.100 0.324 0.000 0.808 57 P CB 0.250 32.076 31.700 0.209 0.000 0.779 58 E N 0.043 120.362 120.200 0.198 0.000 2.023 58 E HA -0.244 4.106 4.350 0.000 0.000 0.196 58 E C 2.200 178.872 176.600 0.119 0.000 1.003 58 E CA 1.224 57.711 56.400 0.144 0.000 0.809 58 E CB -1.976 27.803 29.700 0.132 0.000 0.755 58 E HN 0.286 nan 8.360 nan 0.000 0.449 59 Y N 0.402 120.684 120.300 -0.029 0.000 2.002 59 Y HA -0.340 4.210 4.550 0.000 0.000 0.268 59 Y C 2.114 177.856 175.900 -0.264 0.000 1.177 59 Y CA 2.268 60.244 58.100 -0.207 0.000 1.111 59 Y CB -0.690 37.548 38.460 -0.369 0.000 0.952 59 Y HN 0.097 nan 8.280 nan 0.000 0.491 60 W N 0.681 122.135 121.300 0.256 0.000 2.335 60 W HA -0.222 4.438 4.660 0.000 0.000 0.311 60 W C 2.315 178.843 176.519 0.015 0.000 1.213 60 W CA 1.124 58.538 57.345 0.115 0.000 1.274 60 W CB -0.691 28.870 29.460 0.168 0.000 1.148 60 W HN 0.107 nan 8.180 nan 0.000 0.498 61 D N -0.368 120.170 120.400 0.230 0.000 2.116 61 D HA -0.163 4.477 4.640 0.000 0.000 0.193 61 D C 2.363 178.676 176.300 0.022 0.000 0.998 61 D CA 1.982 56.054 54.000 0.120 0.000 0.836 61 D CB -1.210 39.653 40.800 0.105 0.000 0.951 61 D HN 0.256 nan 8.370 nan 0.000 0.449 62 G N 0.714 109.485 108.800 -0.048 0.000 2.394 62 G HA2 -0.204 3.757 3.960 0.000 0.000 0.215 62 G HA3 -0.204 3.757 3.960 0.000 0.000 0.215 62 G C 1.535 176.326 174.900 -0.183 0.000 1.165 62 G CA 0.349 45.380 45.100 -0.115 0.000 0.784 62 G HN 0.130 nan 8.290 nan 0.000 0.535 63 E N 0.644 120.665 120.200 -0.298 0.000 2.106 63 E HA -0.080 4.270 4.350 0.000 0.000 0.192 63 E C 2.786 179.297 176.600 -0.148 0.000 0.984 63 E CA 1.291 57.502 56.400 -0.315 0.000 0.806 63 E CB -0.749 28.635 29.700 -0.527 0.000 0.750 63 E HN 0.329 nan 8.360 nan 0.000 0.458 64 T N 1.364 115.891 114.554 -0.045 0.000 2.684 64 T HA -0.146 4.205 4.350 0.000 0.000 0.267 64 T C 2.001 176.643 174.700 -0.097 0.000 1.036 64 T CA 1.358 63.450 62.100 -0.014 0.000 1.148 64 T CB -0.149 68.778 68.868 0.099 0.000 0.863 64 T HN 0.131 nan 8.240 nan 0.000 0.436 65 R N 0.860 121.315 120.500 -0.075 0.000 2.091 65 R HA -0.020 4.320 4.340 0.000 0.000 0.238 65 R C 2.616 178.845 176.300 -0.119 0.000 1.136 65 R CA 1.320 57.365 56.100 -0.091 0.000 0.959 65 R CB -0.121 30.140 30.300 -0.066 0.000 0.856 65 R HN 0.356 nan 8.270 nan 0.000 0.437 66 K N -0.074 120.258 120.400 -0.113 0.000 2.057 66 K HA -0.090 4.230 4.320 0.000 0.000 0.206 66 K C 2.047 178.648 176.600 0.001 0.000 1.050 66 K CA 1.108 57.355 56.287 -0.068 0.000 0.935 66 K CB -0.213 32.242 32.500 -0.075 0.000 0.715 66 K HN 0.027 nan 8.250 nan 0.000 0.439 67 V N 1.470 121.312 119.914 -0.119 0.000 2.515 67 V HA -0.233 3.887 4.120 0.000 0.000 0.250 67 V C 1.831 177.739 176.094 -0.309 0.000 1.058 67 V CA 1.742 63.948 62.300 -0.156 0.000 1.064 67 V CB -0.142 31.547 31.823 -0.224 0.000 0.675 67 V HN 0.210 nan 8.190 nan 0.000 0.461 68 K N 0.043 120.213 120.400 -0.383 0.000 2.097 68 K HA -0.049 4.272 4.320 0.000 0.000 0.206 68 K C 2.166 178.566 176.600 -0.333 0.000 1.049 68 K CA 1.531 57.578 56.287 -0.400 0.000 0.933 68 K CB -0.462 31.884 32.500 -0.256 0.000 0.717 68 K HN 0.548 nan 8.250 nan 0.000 0.442 69 A N 0.140 122.815 122.820 -0.241 0.000 1.969 69 A HA -0.159 4.161 4.320 0.000 0.000 0.218 69 A C 1.603 178.978 177.584 -0.348 0.000 1.169 69 A CA 1.434 53.319 52.037 -0.254 0.000 0.635 69 A CB -0.680 18.188 19.000 -0.219 0.000 0.810 69 A HN 0.296 nan 8.150 nan 0.000 0.445 70 H N -0.551 118.262 119.070 -0.428 0.000 2.290 70 H HA -0.124 4.432 4.556 0.000 0.000 0.298 70 H C 2.661 177.537 175.328 -0.754 0.000 1.087 70 H CA 1.929 57.638 56.048 -0.564 0.000 1.291 70 H CB -0.381 29.067 29.762 -0.524 0.000 1.369 70 H HN 0.490 nan 8.280 nan 0.000 0.492 71 S N 0.107 115.228 115.700 -0.964 0.000 2.369 71 S HA -0.326 4.144 4.470 0.000 0.000 0.225 71 S C 2.072 176.380 174.600 -0.487 0.000 1.043 71 S CA 2.057 59.495 58.200 -1.270 0.000 1.074 71 S CB -0.247 62.242 63.200 -1.185 0.000 0.962 71 S HN 0.496 nan 8.310 nan 0.000 0.433 72 Q N -0.617 118.970 119.800 -0.354 0.000 2.224 72 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 72 Q C 2.225 178.133 176.000 -0.153 0.000 0.970 72 Q CA 1.614 57.299 55.803 -0.196 0.000 0.865 72 Q CB -0.186 28.451 28.738 -0.169 0.000 0.922 72 Q HN 0.554 nan 8.270 nan 0.000 0.445 73 T N -0.459 113.964 114.554 -0.220 0.000 2.732 73 T HA -0.137 4.213 4.350 0.000 0.000 0.261 73 T C 1.260 175.956 174.700 -0.006 0.000 1.040 73 T CA 1.104 63.109 62.100 -0.159 0.000 1.145 73 T CB -0.247 68.463 68.868 -0.263 0.000 0.866 73 T HN 0.332 nan 8.240 nan 0.000 0.427 74 H N 1.089 120.153 119.070 -0.009 0.000 2.394 74 H HA -0.047 4.509 4.556 0.000 0.000 0.297 74 H C 2.429 177.790 175.328 0.054 0.000 1.113 74 H CA 1.435 57.535 56.048 0.086 0.000 1.277 74 H CB -0.276 29.575 29.762 0.148 0.000 1.370 74 H HN 0.245 nan 8.280 nan 0.000 0.506 75 R N 0.526 121.103 120.500 0.129 0.000 2.081 75 R HA -0.088 4.252 4.340 0.000 0.000 0.235 75 R C 2.122 178.441 176.300 0.032 0.000 1.131 75 R CA 1.291 57.432 56.100 0.068 0.000 0.960 75 R CB -0.060 30.252 30.300 0.020 0.000 0.856 75 R HN 0.120 nan 8.270 nan 0.000 0.436 76 V N 1.186 121.106 119.914 0.010 0.000 2.427 76 V HA -0.194 3.927 4.120 0.000 0.000 0.248 76 V C 1.690 177.766 176.094 -0.029 0.000 1.051 76 V CA 1.848 64.136 62.300 -0.020 0.000 1.048 76 V CB -0.471 31.333 31.823 -0.032 0.000 0.666 76 V HN 0.308 nan 8.190 nan 0.000 0.456 77 D N 0.290 120.710 120.400 0.033 0.000 2.097 77 D HA -0.121 4.519 4.640 0.000 0.000 0.195 77 D C 2.159 178.411 176.300 -0.080 0.000 0.989 77 D CA 1.202 55.214 54.000 0.021 0.000 0.827 77 D CB -0.295 40.655 40.800 0.250 0.000 0.966 77 D HN 0.310 nan 8.370 nan 0.000 0.456 78 L N 0.371 121.590 121.223 -0.007 0.000 2.021 78 L HA -0.181 4.159 4.340 0.000 0.000 0.215 78 L C 2.542 179.335 176.870 -0.129 0.000 1.074 78 L CA 1.713 56.532 54.840 -0.034 0.000 0.760 78 L CB -0.764 41.333 42.059 0.063 0.000 0.889 78 L HN 0.118 nan 8.230 nan 0.000 0.433 79 G N -1.379 107.357 108.800 -0.106 0.000 2.421 79 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 79 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 79 G C 1.557 176.320 174.900 -0.230 0.000 1.171 79 G CA 1.243 46.264 45.100 -0.132 0.000 0.775 79 G HN 0.294 nan 8.290 nan 0.000 0.543 80 T N 1.266 115.644 114.554 -0.293 0.000 2.803 80 T HA -0.042 4.308 4.350 0.000 0.000 0.269 80 T C 2.394 176.639 174.700 -0.759 0.000 1.052 80 T CA 0.942 62.738 62.100 -0.506 0.000 1.136 80 T CB -0.152 68.424 68.868 -0.486 0.000 0.864 80 T HN 0.147 nan 8.240 nan 0.000 0.467 81 L N 0.071 120.933 121.223 -0.602 0.000 2.023 81 L HA 0.034 4.375 4.340 0.000 0.000 0.205 81 L C 2.806 179.498 176.870 -0.298 0.000 1.073 81 L CA 1.097 55.569 54.840 -0.613 0.000 0.745 81 L CB -0.508 40.926 42.059 -1.041 0.000 0.900 81 L HN 0.097 nan 8.230 nan 0.000 0.435 82 R N 0.251 120.588 120.500 -0.271 0.000 2.159 82 R HA -0.237 4.103 4.340 0.000 0.000 0.252 82 R C 2.158 178.423 176.300 -0.059 0.000 1.144 82 R CA 1.978 57.987 56.100 -0.152 0.000 0.961 82 R CB -0.688 29.509 30.300 -0.173 0.000 0.877 82 R HN 0.479 nan 8.270 nan 0.000 0.444 83 G N -0.567 108.155 108.800 -0.129 0.000 2.511 83 G HA2 -0.279 3.682 3.960 0.000 0.000 0.216 83 G HA3 -0.279 3.682 3.960 0.000 0.000 0.216 83 G C 0.934 175.858 174.900 0.040 0.000 1.218 83 G CA 0.926 45.983 45.100 -0.071 0.000 0.788 83 G HN 0.333 nan 8.290 nan 0.000 0.560 84 Y N -0.310 119.923 120.300 -0.110 0.000 2.315 84 Y HA -0.037 4.514 4.550 0.001 0.000 0.288 84 Y C 1.769 177.529 175.900 -0.233 0.000 1.154 84 Y CA 0.044 58.020 58.100 -0.206 0.000 1.229 84 Y CB -0.652 37.605 38.460 -0.339 0.000 0.980 84 Y HN 0.326 nan 8.280 nan 0.000 0.540 85 Y N 0.496 120.881 120.300 0.142 0.000 2.607 85 Y HA 0.183 4.734 4.550 0.000 0.000 0.266 85 Y C 0.234 176.190 175.900 0.094 0.000 1.178 85 Y CA -1.040 57.140 58.100 0.133 0.000 1.226 85 Y CB -0.742 37.830 38.460 0.187 0.000 1.144 85 Y HN 0.121 nan 8.280 nan 0.000 0.528 86 N N 1.697 120.498 118.700 0.169 0.000 2.722 86 N HA -0.260 4.480 4.740 0.000 0.000 0.274 86 N C -0.761 174.821 175.510 0.120 0.000 0.987 86 N CA 0.784 53.901 53.050 0.112 0.000 0.817 86 N CB -1.057 37.481 38.487 0.085 0.000 0.921 86 N HN 0.596 nan 8.380 nan 0.000 0.565 87 Q N -0.017 119.852 119.800 0.115 0.000 2.226 87 Q HA 0.469 4.809 4.340 0.000 0.000 0.256 87 Q C 0.429 176.475 176.000 0.076 0.000 0.962 87 Q CA -0.843 55.028 55.803 0.114 0.000 0.887 87 Q CB 1.485 30.301 28.738 0.130 0.000 1.282 87 Q HN 0.436 nan 8.270 nan 0.000 0.449 88 S N 0.102 115.859 115.700 0.095 0.000 2.603 88 S HA 0.061 4.532 4.470 0.000 0.000 0.268 88 S C 0.665 175.313 174.600 0.081 0.000 1.317 88 S CA -0.440 57.804 58.200 0.073 0.000 1.012 88 S CB 1.153 64.394 63.200 0.069 0.000 0.926 88 S HN 0.758 nan 8.310 nan 0.000 0.539 89 E N 1.271 121.503 120.200 0.055 0.000 2.401 89 E HA -0.059 4.292 4.350 0.000 0.000 0.199 89 E C 2.024 178.671 176.600 0.077 0.000 1.023 89 E CA 1.007 57.440 56.400 0.054 0.000 0.859 89 E CB -0.423 29.297 29.700 0.034 0.000 0.780 89 E HN 0.798 nan 8.360 nan 0.000 0.523 90 A N 0.693 123.559 122.820 0.078 0.000 1.898 90 A HA 0.033 4.353 4.320 0.000 0.000 0.216 90 A C 1.582 179.214 177.584 0.079 0.000 1.181 90 A CA 1.123 53.200 52.037 0.067 0.000 0.620 90 A CB -0.748 18.282 19.000 0.049 0.000 0.819 90 A HN 0.305 nan 8.150 nan 0.000 0.442 91 G N -0.584 108.290 108.800 0.122 0.000 2.527 91 G HA2 0.394 4.354 3.960 0.000 0.000 0.248 91 G HA3 0.394 4.354 3.960 0.000 0.000 0.248 91 G C 0.053 175.002 174.900 0.082 0.000 1.231 91 G CA 0.483 45.618 45.100 0.058 0.000 0.838 91 G HN 0.346 nan 8.290 nan 0.000 0.570 92 S N 0.294 115.945 115.700 -0.080 0.000 2.537 92 S HA 0.436 4.906 4.470 0.000 0.000 0.275 92 S C -0.356 174.083 174.600 -0.270 0.000 1.272 92 S CA -0.645 57.520 58.200 -0.057 0.000 1.050 92 S CB 0.158 63.321 63.200 -0.062 0.000 0.961 92 S HN 0.578 nan 8.310 nan 0.000 0.496 93 H N 1.773 120.844 119.070 0.000 0.000 2.895 93 H HA 0.419 4.976 4.556 0.000 0.000 0.373 93 H C -0.807 174.517 175.328 -0.007 0.000 1.174 93 H CA -0.606 55.422 56.048 -0.034 0.000 1.144 93 H CB 2.119 31.938 29.762 0.095 0.000 1.793 93 H HN 0.512 nan 8.280 nan 0.000 0.551 94 T N 2.016 116.583 114.554 0.022 0.000 2.824 94 T HA 0.318 4.668 4.350 0.000 0.000 0.282 94 T C -0.235 174.515 174.700 0.084 0.000 0.993 94 T CA -0.574 61.543 62.100 0.028 0.000 0.967 94 T CB 1.858 70.701 68.868 -0.042 0.000 0.960 94 T HN 0.139 nan 8.240 nan 0.000 0.441 95 V N 3.846 123.788 119.914 0.047 0.000 2.513 95 V HA 0.517 4.637 4.120 0.000 0.000 0.299 95 V C -0.595 175.358 176.094 -0.236 0.000 1.035 95 V CA -0.559 61.686 62.300 -0.091 0.000 0.889 95 V CB 1.825 33.543 31.823 -0.174 0.000 0.988 95 V HN 0.844 nan 8.190 nan 0.000 0.440 96 Q N 4.435 124.067 119.800 -0.281 0.000 2.305 96 Q HA 0.611 4.952 4.340 0.000 0.000 0.271 96 Q C -0.993 174.905 176.000 -0.170 0.000 1.046 96 Q CA -0.717 55.002 55.803 -0.139 0.000 0.798 96 Q CB 3.280 32.011 28.738 -0.012 0.000 1.286 96 Q HN 0.614 nan 8.270 nan 0.000 0.435 97 R N 2.748 123.285 120.500 0.061 0.000 2.575 97 R HA 0.628 4.968 4.340 0.000 0.000 0.293 97 R C -1.630 174.859 176.300 0.314 0.000 0.983 97 R CA -0.531 55.684 56.100 0.191 0.000 0.887 97 R CB 1.670 32.211 30.300 0.403 0.000 1.184 97 R HN 0.627 nan 8.270 nan 0.000 0.445 98 M N 5.491 125.202 119.600 0.184 0.000 2.324 98 M HA 0.317 4.797 4.480 0.000 0.000 0.288 98 M C -2.144 174.229 176.300 0.122 0.000 1.097 98 M CA -0.592 54.718 55.300 0.016 0.000 0.928 98 M CB 1.837 34.414 32.600 -0.038 0.000 1.648 98 M HN 0.729 nan 8.290 nan 0.000 0.460 99 Y N 1.858 122.267 120.300 0.183 0.000 2.655 99 Y HA 0.963 5.514 4.550 0.000 0.000 0.336 99 Y C -0.471 175.629 175.900 0.335 0.000 1.154 99 Y CA -0.508 57.793 58.100 0.335 0.000 1.055 99 Y CB 0.993 39.764 38.460 0.519 0.000 1.295 99 Y HN 0.943 nan 8.280 nan 0.000 0.465 100 G N -0.784 108.483 108.800 0.777 0.000 2.333 100 G HA2 0.493 4.454 3.960 0.000 0.000 0.288 100 G HA3 0.493 4.454 3.960 0.000 0.000 0.288 100 G C -1.682 173.551 174.900 0.555 0.000 1.286 100 G CA -0.387 45.074 45.100 0.602 0.000 0.865 100 G HN 1.778 nan 8.290 nan 0.000 0.506 101 c N -0.916 117.938 118.600 0.425 0.000 3.082 101 c HA 0.852 5.422 4.570 0.000 0.000 0.324 101 c C -1.529 172.704 174.090 0.239 0.000 1.210 101 c CA -1.209 55.318 56.329 0.331 0.000 1.366 101 c CB 1.450 44.140 42.510 0.300 0.000 1.756 101 c HN 0.769 nan 8.230 nan 0.000 0.485 102 D N 1.079 121.544 120.400 0.109 0.000 2.252 102 D HA 0.699 5.339 4.640 0.000 0.000 0.245 102 D C -0.010 176.250 176.300 -0.066 0.000 1.009 102 D CA -0.172 53.858 54.000 0.051 0.000 0.870 102 D CB 2.088 42.928 40.800 0.066 0.000 1.251 102 D HN 1.036 nan 8.370 nan 0.000 0.460 103 V N -1.683 118.235 119.914 0.007 0.000 3.074 103 V HA 0.975 5.095 4.120 0.000 0.000 0.314 103 V C 0.463 176.604 176.094 0.078 0.000 1.117 103 V CA -0.704 61.615 62.300 0.031 0.000 1.014 103 V CB 1.568 33.445 31.823 0.090 0.000 1.057 103 V HN 0.507 nan 8.190 nan 0.000 0.438 104 G N 0.438 109.301 108.800 0.105 0.000 2.525 104 G HA2 0.369 4.329 3.960 0.000 0.000 0.287 104 G HA3 0.369 4.329 3.960 0.000 0.000 0.287 104 G C 0.986 176.037 174.900 0.252 0.000 1.350 104 G CA 0.164 45.336 45.100 0.120 0.000 1.039 104 G HN 1.552 nan 8.290 nan 0.000 0.513 105 S N -0.622 115.194 115.700 0.194 0.000 2.442 105 S HA -0.161 4.310 4.470 0.000 0.000 0.236 105 S C 1.664 176.396 174.600 0.219 0.000 1.007 105 S CA 2.028 60.374 58.200 0.244 0.000 0.965 105 S CB -0.375 62.894 63.200 0.115 0.000 0.773 105 S HN 0.627 nan 8.310 nan 0.000 0.504 106 D N -1.357 119.127 120.400 0.141 0.000 2.340 106 D HA -0.056 4.584 4.640 0.000 0.000 0.220 106 D C 0.135 176.513 176.300 0.130 0.000 1.039 106 D CA 0.098 54.100 54.000 0.004 0.000 0.866 106 D CB -0.758 40.050 40.800 0.013 0.000 0.913 106 D HN 0.515 nan 8.370 nan 0.000 0.523 107 W N 0.129 121.447 121.300 0.030 0.000 2.303 107 W HA -0.217 4.444 4.660 0.000 0.000 0.267 107 W C 0.226 176.764 176.519 0.032 0.000 1.054 107 W CA -0.527 56.829 57.345 0.018 0.000 0.501 107 W CB -2.580 26.864 29.460 -0.027 0.000 2.076 107 W HN 0.113 nan 8.180 nan 0.000 1.317 108 R N 0.769 121.418 120.500 0.248 0.000 2.490 108 R HA 0.410 4.751 4.340 0.000 0.000 0.278 108 R C 0.613 177.023 176.300 0.183 0.000 1.069 108 R CA -0.740 55.472 56.100 0.186 0.000 1.080 108 R CB 0.226 30.603 30.300 0.129 0.000 1.030 108 R HN -0.147 nan 8.270 nan 0.000 0.491 109 F N 4.032 124.015 119.950 0.053 0.000 2.629 109 F HA -0.074 4.453 4.527 0.000 0.000 0.369 109 F C 0.265 176.081 175.800 0.027 0.000 1.125 109 F CA 0.421 58.440 58.000 0.032 0.000 1.330 109 F CB 0.534 39.539 39.000 0.009 0.000 1.071 109 F HN 0.489 nan 8.300 nan 0.000 0.595 110 L N 4.230 124.844 121.223 -1.016 0.000 2.678 110 L HA 0.456 4.797 4.340 0.000 0.000 0.211 110 L C -0.220 176.036 176.870 -1.024 0.000 1.043 110 L CA 0.603 55.004 54.840 -0.730 0.000 0.881 110 L CB -0.126 41.742 42.059 -0.318 0.000 1.361 110 L HN 0.733 nan 8.230 nan 0.000 0.484 111 R N -1.174 118.595 120.500 -1.217 0.000 2.634 111 R HA 0.557 4.898 4.340 0.000 0.000 0.263 111 R C -1.327 174.633 176.300 -0.567 0.000 1.060 111 R CA -0.134 55.517 56.100 -0.749 0.000 0.898 111 R CB 1.452 31.466 30.300 -0.476 0.000 1.253 111 R HN 0.203 nan 8.270 nan 0.000 0.461 112 G N 1.571 110.184 108.800 -0.312 0.000 2.533 112 G HA2 0.678 4.638 3.960 0.000 0.000 0.304 112 G HA3 0.678 4.638 3.960 0.000 0.000 0.304 112 G C -1.909 172.770 174.900 -0.369 0.000 1.263 112 G CA -0.378 44.662 45.100 -0.101 0.000 0.964 112 G HN 0.393 nan 8.290 nan 0.000 0.479 113 Y N -0.203 120.256 120.300 0.265 0.000 2.504 113 Y HA 0.582 5.132 4.550 0.000 0.000 0.344 113 Y C -0.364 175.792 175.900 0.427 0.000 1.023 113 Y CA -0.917 57.349 58.100 0.278 0.000 1.020 113 Y CB 2.909 41.509 38.460 0.233 0.000 1.282 113 Y HN 0.652 nan 8.280 nan 0.000 0.454 114 H N 3.429 122.777 119.070 0.463 0.000 3.188 114 H HA 0.300 4.856 4.556 0.000 0.000 0.325 114 H C -1.911 173.732 175.328 0.525 0.000 1.033 114 H CA -0.545 55.814 56.048 0.519 0.000 1.443 114 H CB 1.714 31.752 29.762 0.460 0.000 1.968 114 H HN 0.948 nan 8.280 nan 0.000 0.449 115 Q N 3.920 123.924 119.800 0.341 0.000 2.511 115 Q HA 0.384 4.724 4.340 0.000 0.000 0.289 115 Q C -1.900 174.345 176.000 0.408 0.000 1.021 115 Q CA -1.221 54.841 55.803 0.433 0.000 0.785 115 Q CB 3.123 32.077 28.738 0.361 0.000 1.472 115 Q HN 0.471 nan 8.270 nan 0.000 0.411 116 Y N -0.042 120.467 120.300 0.348 0.000 2.396 116 Y HA 0.668 5.219 4.550 0.000 0.000 0.332 116 Y C -1.544 174.569 175.900 0.355 0.000 1.034 116 Y CA -0.409 57.909 58.100 0.363 0.000 1.057 116 Y CB 2.267 41.014 38.460 0.479 0.000 1.220 116 Y HN 0.920 nan 8.280 nan 0.000 0.440 117 A N 4.743 127.695 122.820 0.220 0.000 2.350 117 A HA 0.673 4.993 4.320 0.000 0.000 0.324 117 A C -2.383 175.355 177.584 0.256 0.000 1.118 117 A CA -0.552 51.642 52.037 0.261 0.000 0.783 117 A CB 0.893 19.980 19.000 0.145 0.000 1.236 117 A HN 0.660 nan 8.150 nan 0.000 0.457 118 Y N 1.134 121.529 120.300 0.159 0.000 2.409 118 Y HA 0.410 4.960 4.550 0.000 0.000 0.343 118 Y C -0.075 175.836 175.900 0.018 0.000 0.973 118 Y CA -0.994 57.138 58.100 0.054 0.000 1.064 118 Y CB 1.361 39.821 38.460 0.001 0.000 1.207 118 Y HN 0.889 nan 8.280 nan 0.000 0.452 119 D N 4.216 124.306 120.400 -0.517 0.000 2.739 119 D HA -0.203 4.437 4.640 0.000 0.000 0.230 119 D C 1.177 177.368 176.300 -0.182 0.000 1.167 119 D CA 2.080 55.828 54.000 -0.421 0.000 0.640 119 D CB -1.104 39.339 40.800 -0.595 0.000 1.045 119 D HN 1.235 nan 8.370 nan 0.000 0.421 120 G N -0.946 107.806 108.800 -0.080 0.000 2.143 120 G HA2 -0.357 3.604 3.960 0.000 0.000 0.249 120 G HA3 -0.357 3.604 3.960 0.000 0.000 0.249 120 G C 0.157 175.065 174.900 0.013 0.000 0.981 120 G CA 0.755 45.838 45.100 -0.028 0.000 0.665 120 G HN 0.552 nan 8.290 nan 0.000 0.528 121 K N 0.512 120.940 120.400 0.046 0.000 2.328 121 K HA 0.553 4.873 4.320 0.000 0.000 0.246 121 K C -0.463 176.245 176.600 0.181 0.000 0.955 121 K CA -1.139 55.206 56.287 0.096 0.000 0.817 121 K CB 1.657 34.210 32.500 0.089 0.000 1.208 121 K HN 0.055 nan 8.250 nan 0.000 0.432 122 D N 0.791 121.304 120.400 0.189 0.000 2.478 122 D HA -0.097 4.544 4.640 0.000 0.000 0.234 122 D C -0.279 176.234 176.300 0.354 0.000 1.154 122 D CA 0.911 55.061 54.000 0.250 0.000 0.874 122 D CB 0.522 41.440 40.800 0.196 0.000 1.198 122 D HN 0.541 nan 8.370 nan 0.000 0.455 123 Y N 1.909 122.380 120.300 0.284 0.000 2.697 123 Y HA 0.359 4.909 4.550 0.000 0.000 0.268 123 Y C 0.048 176.076 175.900 0.214 0.000 1.092 123 Y CA 0.059 58.332 58.100 0.289 0.000 1.304 123 Y CB 0.776 39.475 38.460 0.399 0.000 1.446 123 Y HN 0.397 nan 8.280 nan 0.000 0.491 124 I N 0.856 121.563 120.570 0.229 0.000 2.775 124 I HA 0.662 4.832 4.170 0.000 0.000 0.295 124 I C -1.871 174.521 176.117 0.459 0.000 1.287 124 I CA -0.916 60.468 61.300 0.140 0.000 1.029 124 I CB 1.963 39.849 38.000 -0.190 0.000 1.282 124 I HN 0.160 nan 8.210 nan 0.000 0.426 125 A N 6.235 129.352 122.820 0.495 0.000 2.475 125 A HA 0.688 5.008 4.320 0.000 0.000 0.301 125 A C -1.772 176.133 177.584 0.535 0.000 1.059 125 A CA -0.553 51.812 52.037 0.546 0.000 0.710 125 A CB 1.704 20.923 19.000 0.366 0.000 1.288 125 A HN 0.634 nan 8.150 nan 0.000 0.408 126 L N 1.774 123.228 121.223 0.385 0.000 2.361 126 L HA 0.330 4.670 4.340 0.000 0.000 0.278 126 L C 0.573 177.405 176.870 -0.063 0.000 1.113 126 L CA 0.209 54.941 54.840 -0.180 0.000 0.849 126 L CB -0.197 41.728 42.059 -0.224 0.000 1.155 126 L HN 0.733 nan 8.230 nan 0.000 0.452 127 K N 2.673 122.989 120.400 -0.141 0.000 2.402 127 K HA -0.124 4.196 4.320 0.000 0.000 0.265 127 K C 1.050 177.610 176.600 -0.067 0.000 0.978 127 K CA 0.729 56.979 56.287 -0.061 0.000 0.913 127 K CB 0.477 32.934 32.500 -0.072 0.000 0.954 127 K HN 0.749 nan 8.250 nan 0.000 0.511 128 E N 1.438 121.619 120.200 -0.032 0.000 2.130 128 E HA -0.251 4.099 4.350 0.000 0.000 0.196 128 E C 0.919 177.490 176.600 -0.047 0.000 0.998 128 E CA 2.261 58.635 56.400 -0.043 0.000 0.806 128 E CB -0.035 29.651 29.700 -0.024 0.000 0.738 128 E HN 0.626 nan 8.360 nan 0.000 0.459 129 D N 0.294 120.661 120.400 -0.056 0.000 2.340 129 D HA -0.099 4.541 4.640 0.000 0.000 0.220 129 D C 0.598 176.852 176.300 -0.077 0.000 1.039 129 D CA 0.177 54.148 54.000 -0.048 0.000 0.866 129 D CB -0.567 40.204 40.800 -0.049 0.000 0.913 129 D HN 0.431 nan 8.370 nan 0.000 0.523 130 L N -1.132 120.022 121.223 -0.115 0.000 3.829 130 L HA -0.299 4.041 4.340 0.000 0.000 0.440 130 L C 0.885 177.634 176.870 -0.202 0.000 1.192 130 L CA 0.417 55.156 54.840 -0.168 0.000 0.848 130 L CB -1.779 40.225 42.059 -0.091 0.000 1.744 130 L HN 0.160 nan 8.230 nan 0.000 0.920 131 R N -1.300 119.061 120.500 -0.232 0.000 2.582 131 R HA 0.202 4.542 4.340 0.000 0.000 0.285 131 R C 0.207 176.366 176.300 -0.235 0.000 0.940 131 R CA 0.738 56.725 56.100 -0.190 0.000 1.072 131 R CB 1.054 31.288 30.300 -0.111 0.000 1.527 131 R HN 0.511 nan 8.270 nan 0.000 0.538 132 S N -1.322 114.171 115.700 -0.344 0.000 2.579 132 S HA 0.552 5.023 4.470 0.000 0.000 0.272 132 S C -1.436 172.899 174.600 -0.441 0.000 1.141 132 S CA -1.023 57.007 58.200 -0.283 0.000 0.843 132 S CB 1.329 64.472 63.200 -0.096 0.000 1.122 132 S HN 0.157 nan 8.310 nan 0.000 0.468 133 W N 0.533 121.859 121.300 0.044 0.000 2.639 133 W HA 0.633 5.293 4.660 0.000 0.000 0.347 133 W C -0.318 176.223 176.519 0.036 0.000 1.067 133 W CA -0.495 56.889 57.345 0.066 0.000 1.218 133 W CB 1.891 31.389 29.460 0.064 0.000 1.393 133 W HN 0.577 nan 8.180 nan 0.000 0.557 134 T N 2.358 117.096 114.554 0.307 0.000 2.772 134 T HA 0.607 4.958 4.350 0.000 0.000 0.288 134 T C -0.330 174.448 174.700 0.130 0.000 0.994 134 T CA -0.496 61.711 62.100 0.177 0.000 0.951 134 T CB 0.778 69.733 68.868 0.145 0.000 0.933 134 T HN 0.483 nan 8.240 nan 0.000 0.447 135 A N 2.223 125.062 122.820 0.031 0.000 2.274 135 A HA 0.737 5.057 4.320 0.000 0.000 0.309 135 A C 1.383 178.927 177.584 -0.065 0.000 1.226 135 A CA -0.561 51.410 52.037 -0.109 0.000 0.853 135 A CB 0.442 19.342 19.000 -0.166 0.000 1.146 135 A HN 0.963 nan 8.150 nan 0.000 0.518 136 A N 2.301 125.074 122.820 -0.079 0.000 1.969 136 A HA 0.242 4.562 4.320 0.000 0.000 0.218 136 A C 0.793 178.403 177.584 0.044 0.000 1.169 136 A CA 1.940 53.995 52.037 0.030 0.000 0.635 136 A CB -0.384 18.679 19.000 0.106 0.000 0.810 136 A HN 0.959 nan 8.150 nan 0.000 0.445 137 D N -4.653 115.754 120.400 0.012 0.000 2.946 137 D HA 0.215 4.855 4.640 0.000 0.000 0.337 137 D C 0.672 176.961 176.300 -0.018 0.000 1.332 137 D CA -0.181 53.847 54.000 0.047 0.000 0.935 137 D CB -0.194 40.700 40.800 0.157 0.000 1.440 137 D HN -0.069 nan 8.370 nan 0.000 0.540 138 M N 0.223 119.819 119.600 -0.006 0.000 2.067 138 M HA -0.026 4.454 4.480 0.000 0.000 0.260 138 M C 1.945 178.155 176.300 -0.150 0.000 1.069 138 M CA 2.523 57.782 55.300 -0.069 0.000 1.117 138 M CB -0.409 32.160 32.600 -0.052 0.000 1.334 138 M HN 0.559 nan 8.290 nan 0.000 0.407 139 A N 0.450 123.171 122.820 -0.166 0.000 1.903 139 A HA -0.198 4.122 4.320 0.000 0.000 0.219 139 A C 2.319 179.763 177.584 -0.234 0.000 1.191 139 A CA 2.370 54.222 52.037 -0.308 0.000 0.638 139 A CB -1.520 17.135 19.000 -0.575 0.000 0.823 139 A HN 0.708 nan 8.150 nan 0.000 0.451 140 A N -1.603 121.092 122.820 -0.209 0.000 2.076 140 A HA -0.203 4.117 4.320 0.000 0.000 0.220 140 A C 2.039 179.357 177.584 -0.443 0.000 1.160 140 A CA 2.067 53.723 52.037 -0.635 0.000 0.653 140 A CB -0.458 18.015 19.000 -0.878 0.000 0.801 140 A HN 0.567 nan 8.150 nan 0.000 0.455 141 Q N -0.928 118.696 119.800 -0.293 0.000 2.167 141 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 141 Q C 2.089 177.950 176.000 -0.232 0.000 0.970 141 Q CA 2.020 57.691 55.803 -0.220 0.000 0.855 141 Q CB -0.532 28.116 28.738 -0.150 0.000 0.911 141 Q HN 0.615 nan 8.270 nan 0.000 0.438 142 T N -0.627 113.736 114.554 -0.319 0.000 2.821 142 T HA -0.113 4.237 4.350 0.000 0.000 0.267 142 T C 1.590 176.107 174.700 -0.304 0.000 1.046 142 T CA 1.664 63.560 62.100 -0.340 0.000 1.139 142 T CB -0.302 68.235 68.868 -0.552 0.000 0.871 142 T HN 0.387 nan 8.240 nan 0.000 0.454 143 T N 1.638 115.963 114.554 -0.382 0.000 2.701 143 T HA -0.057 4.293 4.350 0.000 0.000 0.263 143 T C 1.952 176.214 174.700 -0.729 0.000 1.040 143 T CA 1.132 62.886 62.100 -0.576 0.000 1.147 143 T CB -0.188 68.285 68.868 -0.657 0.000 0.865 143 T HN 0.358 nan 8.240 nan 0.000 0.426 144 K N 0.277 120.319 120.400 -0.596 0.000 2.034 144 K HA -0.282 4.038 4.320 0.000 0.000 0.214 144 K C 2.349 178.812 176.600 -0.229 0.000 1.051 144 K CA 1.728 57.748 56.287 -0.444 0.000 0.931 144 K CB -0.296 32.071 32.500 -0.220 0.000 0.715 144 K HN 0.387 nan 8.250 nan 0.000 0.446 145 H N 0.821 119.764 119.070 -0.212 0.000 2.421 145 H HA -0.091 4.465 4.556 0.000 0.000 0.298 145 H C 2.006 177.290 175.328 -0.073 0.000 1.087 145 H CA 1.699 57.679 56.048 -0.113 0.000 1.330 145 H CB 0.213 29.911 29.762 -0.107 0.000 1.388 145 H HN 0.212 nan 8.280 nan 0.000 0.526 146 K N -0.186 120.259 120.400 0.074 0.000 1.984 146 K HA -0.150 4.170 4.320 0.000 0.000 0.209 146 K C 2.138 178.846 176.600 0.179 0.000 1.046 146 K CA 1.385 57.746 56.287 0.123 0.000 0.934 146 K CB -0.213 32.330 32.500 0.071 0.000 0.717 146 K HN 0.207 nan 8.250 nan 0.000 0.438 147 W N 2.008 123.185 121.300 -0.204 0.000 2.392 147 W HA -0.088 4.573 4.660 0.001 0.000 0.279 147 W C 1.819 178.247 176.519 -0.151 0.000 1.225 147 W CA 0.688 57.868 57.345 -0.274 0.000 1.233 147 W CB -0.613 28.447 29.460 -0.667 0.000 1.122 147 W HN 0.335 nan 8.180 nan 0.000 0.561 148 E N -0.055 120.179 120.200 0.056 0.000 2.028 148 E HA -0.118 4.232 4.350 0.000 0.000 0.191 148 E C 2.396 178.990 176.600 -0.011 0.000 0.988 148 E CA 1.402 57.821 56.400 0.032 0.000 0.799 148 E CB -0.578 29.077 29.700 -0.075 0.000 0.755 148 E HN 0.113 nan 8.360 nan 0.000 0.447 149 A N 1.578 124.387 122.820 -0.019 0.000 1.940 149 A HA -0.100 4.220 4.320 0.000 0.000 0.219 149 A C 2.311 179.990 177.584 0.158 0.000 1.176 149 A CA 1.657 53.728 52.037 0.057 0.000 0.631 149 A CB -0.543 18.498 19.000 0.067 0.000 0.814 149 A HN 0.273 nan 8.150 nan 0.000 0.446 150 A N -2.158 120.743 122.820 0.135 0.000 2.235 150 A HA 0.122 4.442 4.320 0.000 0.000 0.208 150 A C 0.767 178.457 177.584 0.177 0.000 1.172 150 A CA 0.618 52.728 52.037 0.121 0.000 0.786 150 A CB -0.901 18.142 19.000 0.072 0.000 0.804 150 A HN 0.679 nan 8.150 nan 0.000 0.479 151 H N -2.051 117.040 119.070 0.034 0.000 2.776 151 H HA -0.170 4.386 4.556 0.000 0.000 0.300 151 H C 1.298 176.649 175.328 0.037 0.000 1.161 151 H CA 0.293 56.367 56.048 0.043 0.000 1.147 151 H CB -1.743 28.026 29.762 0.012 0.000 1.366 151 H HN 0.332 nan 8.280 nan 0.000 0.397 152 V N 0.120 120.105 119.914 0.117 0.000 2.313 152 V HA -0.396 3.724 4.120 0.000 0.000 0.253 152 V C 2.685 178.851 176.094 0.120 0.000 1.070 152 V CA 2.348 64.657 62.300 0.015 0.000 1.057 152 V CB -0.806 30.934 31.823 -0.138 0.000 0.653 152 V HN 0.733 nan 8.190 nan 0.000 0.450 153 A N -0.555 122.429 122.820 0.273 0.000 1.883 153 A HA -0.280 4.040 4.320 0.000 0.000 0.217 153 A C 2.118 179.705 177.584 0.005 0.000 1.186 153 A CA 2.105 54.209 52.037 0.113 0.000 0.624 153 A CB -0.597 18.399 19.000 -0.007 0.000 0.822 153 A HN 0.563 nan 8.150 nan 0.000 0.444 154 E N -0.197 120.022 120.200 0.032 0.000 2.070 154 E HA -0.247 4.103 4.350 0.000 0.000 0.197 154 E C 2.275 178.874 176.600 -0.001 0.000 1.004 154 E CA 1.923 58.336 56.400 0.021 0.000 0.805 154 E CB -0.236 29.515 29.700 0.084 0.000 0.744 154 E HN 0.767 nan 8.360 nan 0.000 0.451 155 Q N -0.420 119.377 119.800 -0.005 0.000 1.967 155 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 155 Q C 2.162 178.139 176.000 -0.038 0.000 0.985 155 Q CA 1.180 56.962 55.803 -0.035 0.000 0.839 155 Q CB -0.250 28.444 28.738 -0.074 0.000 0.906 155 Q HN 0.171 nan 8.270 nan 0.000 0.423 156 L N 0.877 122.056 121.223 -0.074 0.000 2.034 156 L HA -0.284 4.056 4.340 0.000 0.000 0.217 156 L C 2.440 179.309 176.870 -0.001 0.000 1.077 156 L CA 1.991 56.788 54.840 -0.070 0.000 0.769 156 L CB -0.733 41.240 42.059 -0.144 0.000 0.890 156 L HN 0.198 nan 8.230 nan 0.000 0.435 157 R N -0.705 119.770 120.500 -0.041 0.000 2.080 157 R HA -0.207 4.133 4.340 0.000 0.000 0.236 157 R C 2.239 178.500 176.300 -0.065 0.000 1.137 157 R CA 1.673 57.734 56.100 -0.065 0.000 0.943 157 R CB -0.436 29.809 30.300 -0.092 0.000 0.846 157 R HN 0.347 nan 8.270 nan 0.000 0.431 158 A N 0.105 122.903 122.820 -0.037 0.000 1.927 158 A HA -0.272 4.048 4.320 0.000 0.000 0.220 158 A C 2.106 179.693 177.584 0.005 0.000 1.185 158 A CA 1.775 53.795 52.037 -0.029 0.000 0.639 158 A CB -1.055 17.943 19.000 -0.003 0.000 0.820 158 A HN 0.705 nan 8.150 nan 0.000 0.451 159 Y N 0.307 120.568 120.300 -0.064 0.000 2.133 159 Y HA -0.098 4.452 4.550 0.000 0.000 0.287 159 Y C 1.986 177.889 175.900 0.005 0.000 1.134 159 Y CA 1.924 60.006 58.100 -0.031 0.000 1.133 159 Y CB -0.359 38.061 38.460 -0.066 0.000 0.987 159 Y HN 0.198 nan 8.280 nan 0.000 0.502 160 L N 0.036 121.268 121.223 0.015 0.000 2.093 160 L HA -0.172 4.169 4.340 0.000 0.000 0.208 160 L C 2.435 179.245 176.870 -0.099 0.000 1.085 160 L CA 1.839 56.682 54.840 0.004 0.000 0.755 160 L CB -0.509 41.648 42.059 0.163 0.000 0.904 160 L HN 0.266 nan 8.230 nan 0.000 0.435 161 E N -0.477 119.545 120.200 -0.296 0.000 2.216 161 E HA -0.070 4.280 4.350 0.000 0.000 0.192 161 E C 1.802 178.200 176.600 -0.336 0.000 0.988 161 E CA 0.771 56.774 56.400 -0.663 0.000 0.834 161 E CB 0.176 29.455 29.700 -0.701 0.000 0.772 161 E HN 0.474 nan 8.360 nan 0.000 0.479 162 G N -0.828 107.854 108.800 -0.196 0.000 2.534 162 G HA2 -0.075 3.886 3.960 0.000 0.000 0.220 162 G HA3 -0.075 3.886 3.960 0.000 0.000 0.220 162 G C 1.369 176.224 174.900 -0.076 0.000 1.699 162 G CA 0.530 45.566 45.100 -0.107 0.000 0.769 162 G HN 0.128 nan 8.290 nan 0.000 0.632 163 T N 0.679 115.183 114.554 -0.084 0.000 2.699 163 T HA -0.249 4.101 4.350 0.000 0.000 0.268 163 T C 2.294 176.933 174.700 -0.102 0.000 1.036 163 T CA 1.543 63.636 62.100 -0.011 0.000 1.147 163 T CB -0.689 68.212 68.868 0.054 0.000 0.862 163 T HN 0.355 nan 8.240 nan 0.000 0.446 164 c N 1.951 120.259 118.600 -0.485 0.000 2.413 164 c HA -0.096 4.474 4.570 0.000 0.000 0.277 164 c C 2.961 177.044 174.090 -0.013 0.000 1.228 164 c CA 1.231 57.367 56.329 -0.323 0.000 1.731 164 c CB -1.361 40.940 42.510 -0.348 0.000 2.042 164 c HN 0.552 nan 8.230 nan 0.000 0.468 165 V N -0.365 119.555 119.914 0.010 0.000 2.490 165 V HA -0.177 3.943 4.120 0.000 0.000 0.250 165 V C 2.136 178.229 176.094 -0.002 0.000 1.061 165 V CA 2.545 64.877 62.300 0.053 0.000 1.064 165 V CB -1.119 30.775 31.823 0.118 0.000 0.670 165 V HN 0.667 nan 8.190 nan 0.000 0.461 166 E N -0.634 119.567 120.200 0.001 0.000 2.107 166 E HA -0.125 4.225 4.350 0.000 0.000 0.191 166 E C 1.842 178.301 176.600 -0.234 0.000 0.982 166 E CA 1.606 57.958 56.400 -0.080 0.000 0.809 166 E CB -0.210 29.467 29.700 -0.038 0.000 0.756 166 E HN 0.795 nan 8.360 nan 0.000 0.459 167 W N 0.544 121.715 121.300 -0.215 0.000 2.453 167 W HA -0.022 4.638 4.660 0.000 0.000 0.289 167 W C 2.062 178.204 176.519 -0.629 0.000 1.215 167 W CA 0.126 57.208 57.345 -0.438 0.000 1.297 167 W CB -0.492 28.745 29.460 -0.370 0.000 1.113 167 W HN 0.102 nan 8.180 nan 0.000 0.551 168 L N 1.282 122.415 121.223 -0.149 0.000 1.990 168 L HA -0.225 4.115 4.340 0.000 0.000 0.213 168 L C 2.392 179.069 176.870 -0.322 0.000 1.072 168 L CA 2.040 56.794 54.840 -0.144 0.000 0.755 168 L CB -0.811 41.208 42.059 -0.067 0.000 0.889 168 L HN -0.067 nan 8.230 nan 0.000 0.432 169 R N -0.819 119.490 120.500 -0.318 0.000 2.091 169 R HA -0.221 4.120 4.340 0.000 0.000 0.238 169 R C 2.445 178.552 176.300 -0.321 0.000 1.136 169 R CA 1.806 57.694 56.100 -0.353 0.000 0.959 169 R CB -0.543 29.705 30.300 -0.086 0.000 0.856 169 R HN 0.435 nan 8.270 nan 0.000 0.437 170 R N 0.219 120.498 120.500 -0.368 0.000 2.070 170 R HA -0.188 4.152 4.340 0.000 0.000 0.232 170 R C 2.000 178.174 176.300 -0.210 0.000 1.138 170 R CA 1.662 57.551 56.100 -0.350 0.000 0.936 170 R CB -0.378 29.559 30.300 -0.605 0.000 0.839 170 R HN 0.139 nan 8.270 nan 0.000 0.429 171 Y N 1.032 121.191 120.300 -0.235 0.000 2.102 171 Y HA -0.260 4.290 4.550 0.000 0.000 0.280 171 Y C 2.224 177.737 175.900 -0.644 0.000 1.178 171 Y CA 1.373 59.250 58.100 -0.371 0.000 1.146 171 Y CB -0.925 37.327 38.460 -0.347 0.000 0.968 171 Y HN 0.095 nan 8.280 nan 0.000 0.504 172 L N -0.407 120.541 121.223 -0.459 0.000 2.083 172 L HA -0.195 4.145 4.340 0.000 0.000 0.209 172 L C 2.312 178.963 176.870 -0.366 0.000 1.083 172 L CA 1.441 55.930 54.840 -0.585 0.000 0.752 172 L CB -0.603 40.891 42.059 -0.942 0.000 0.899 172 L HN 0.180 nan 8.230 nan 0.000 0.433 173 E N 0.295 120.360 120.200 -0.225 0.000 2.031 173 E HA -0.221 4.130 4.350 0.000 0.000 0.193 173 E C 1.961 178.511 176.600 -0.084 0.000 0.994 173 E CA 1.731 58.102 56.400 -0.048 0.000 0.800 173 E CB -0.172 29.526 29.700 -0.004 0.000 0.752 173 E HN 0.545 nan 8.360 nan 0.000 0.447 174 N N -0.419 118.218 118.700 -0.105 0.000 2.188 174 N HA -0.096 4.645 4.740 0.000 0.000 0.184 174 N C 1.566 177.020 175.510 -0.093 0.000 1.018 174 N CA 0.805 53.834 53.050 -0.035 0.000 0.858 174 N CB -0.019 38.514 38.487 0.076 0.000 0.989 174 N HN 0.089 nan 8.380 nan 0.000 0.426 175 G N 1.737 110.301 108.800 -0.392 0.000 3.262 175 G HA2 -0.090 3.870 3.960 0.000 0.000 0.228 175 G HA3 -0.090 3.870 3.960 0.000 0.000 0.228 175 G C 1.339 176.035 174.900 -0.341 0.000 1.197 175 G CA -0.244 44.477 45.100 -0.632 0.000 0.819 175 G HN 0.235 nan 8.290 nan 0.000 0.531 176 K N 1.210 121.505 120.400 -0.174 0.000 2.044 176 K HA -0.189 4.131 4.320 0.000 0.000 0.210 176 K C 1.582 178.156 176.600 -0.043 0.000 1.049 176 K CA 1.726 57.964 56.287 -0.082 0.000 0.927 176 K CB -0.347 32.150 32.500 -0.006 0.000 0.713 176 K HN 0.217 nan 8.250 nan 0.000 0.443 177 E N 0.943 121.130 120.200 -0.021 0.000 2.097 177 E HA -0.161 4.189 4.350 0.000 0.000 0.196 177 E C 2.165 178.767 176.600 0.003 0.000 1.000 177 E CA 2.551 58.957 56.400 0.009 0.000 0.804 177 E CB -0.610 29.108 29.700 0.030 0.000 0.740 177 E HN 0.810 nan 8.360 nan 0.000 0.454 178 T N -1.957 112.586 114.554 -0.017 0.000 3.045 178 T HA 0.143 4.493 4.350 0.000 0.000 0.239 178 T C 1.935 176.591 174.700 -0.073 0.000 1.008 178 T CA 0.034 62.117 62.100 -0.029 0.000 1.143 178 T CB -0.437 68.457 68.868 0.043 0.000 0.894 178 T HN 0.030 nan 8.240 nan 0.000 0.451 179 L N 0.597 121.749 121.223 -0.119 0.000 2.217 179 L HA 0.112 4.452 4.340 0.000 0.000 0.211 179 L C 2.541 179.468 176.870 0.096 0.000 1.107 179 L CA 1.124 55.930 54.840 -0.058 0.000 0.783 179 L CB -0.478 41.423 42.059 -0.263 0.000 0.919 179 L HN 0.318 nan 8.230 nan 0.000 0.442 180 Q N -0.173 119.666 119.800 0.064 0.000 2.247 180 Q HA 0.063 4.403 4.340 0.000 0.000 0.204 180 Q C 0.509 176.610 176.000 0.169 0.000 0.872 180 Q CA -0.263 55.640 55.803 0.166 0.000 0.951 180 Q CB 0.436 29.255 28.738 0.135 0.000 1.099 180 Q HN 0.350 nan 8.270 nan 0.000 0.501 181 R N 1.157 121.735 120.500 0.130 0.000 2.641 181 R HA 0.188 4.529 4.340 0.000 0.000 0.269 181 R C -0.550 175.891 176.300 0.235 0.000 1.074 181 R CA 0.420 56.599 56.100 0.132 0.000 1.133 181 R CB 0.582 30.922 30.300 0.065 0.000 1.029 181 R HN -0.111 nan 8.270 nan 0.000 0.488 182 T N -0.548 114.145 114.554 0.232 0.000 2.879 182 T HA 0.255 4.605 4.350 0.000 0.000 0.290 182 T C -0.980 173.891 174.700 0.285 0.000 0.993 182 T CA -1.056 61.236 62.100 0.321 0.000 0.975 182 T CB 1.636 70.667 68.868 0.272 0.000 0.981 182 T HN 0.538 nan 8.240 nan 0.000 0.439 183 D N 3.012 123.622 120.400 0.351 0.000 2.396 183 D HA 0.464 5.104 4.640 0.000 0.000 0.225 183 D C 0.614 177.041 176.300 0.211 0.000 1.121 183 D CA -0.131 54.019 54.000 0.251 0.000 0.853 183 D CB 1.412 42.358 40.800 0.244 0.000 1.043 183 D HN 0.936 nan 8.370 nan 0.000 0.500 184 A N 4.657 127.565 122.820 0.146 0.000 2.561 184 A HA 0.229 4.550 4.320 0.000 0.000 0.234 184 A C -2.024 175.570 177.584 0.018 0.000 1.055 184 A CA -0.725 51.347 52.037 0.059 0.000 0.756 184 A CB -0.200 18.848 19.000 0.080 0.000 0.986 184 A HN 0.312 nan 8.150 nan 0.000 0.505 185 P HA 0.161 nan 4.420 nan 0.000 0.271 185 P C -0.893 176.465 177.300 0.096 0.000 1.216 185 P CA 0.085 63.217 63.100 0.053 0.000 0.771 185 P CB 0.444 32.078 31.700 -0.110 0.000 0.864 186 K N 1.705 122.200 120.400 0.158 0.000 2.248 186 K HA 0.396 4.716 4.320 0.000 0.000 0.281 186 K C 0.361 177.084 176.600 0.205 0.000 1.054 186 K CA -0.366 56.009 56.287 0.146 0.000 0.903 186 K CB 0.480 33.057 32.500 0.127 0.000 1.077 186 K HN 0.465 nan 8.250 nan 0.000 0.474 187 T N 0.491 115.154 114.554 0.182 0.000 2.863 187 T HA 0.533 4.883 4.350 0.000 0.000 0.285 187 T C -0.576 174.286 174.700 0.271 0.000 1.009 187 T CA -1.000 61.223 62.100 0.204 0.000 0.989 187 T CB 0.962 69.890 68.868 0.099 0.000 1.004 187 T HN 0.853 nan 8.240 nan 0.000 0.455 188 H N 0.564 119.757 119.070 0.204 0.000 2.966 188 H HA 0.759 5.315 4.556 0.000 0.000 0.330 188 H C -1.340 174.176 175.328 0.313 0.000 1.292 188 H CA -1.452 54.717 56.048 0.201 0.000 1.127 188 H CB 1.894 31.737 29.762 0.135 0.000 1.863 188 H HN 0.738 nan 8.280 nan 0.000 0.543 189 M N 2.509 122.303 119.600 0.322 0.000 2.263 189 M HA 0.381 4.861 4.480 0.000 0.000 0.295 189 M C -1.197 175.382 176.300 0.465 0.000 1.028 189 M CA -0.504 55.006 55.300 0.351 0.000 0.921 189 M CB 2.094 34.938 32.600 0.406 0.000 1.601 189 M HN 1.030 nan 8.290 nan 0.000 0.440 190 T N 0.265 114.984 114.554 0.276 0.000 2.948 190 T HA 0.562 4.912 4.350 0.000 0.000 0.285 190 T C -0.994 173.466 174.700 -0.401 0.000 1.019 190 T CA -0.524 61.597 62.100 0.035 0.000 1.013 190 T CB 1.454 70.332 68.868 0.017 0.000 1.117 190 T HN 0.843 nan 8.240 nan 0.000 0.533 191 H N 0.199 118.750 119.070 -0.864 0.000 3.018 191 H HA 0.402 4.958 4.556 0.000 0.000 0.334 191 H C -1.217 173.665 175.328 -0.743 0.000 0.983 191 H CA -0.766 54.690 56.048 -0.986 0.000 1.363 191 H CB 0.824 29.530 29.762 -1.759 0.000 1.668 191 H HN 0.711 nan 8.280 nan 0.000 0.513 192 H N 3.417 122.231 119.070 -0.427 0.000 2.489 192 H HA 0.405 4.961 4.556 0.000 0.000 0.343 192 H C -0.482 174.630 175.328 -0.359 0.000 1.086 192 H CA -0.479 55.413 56.048 -0.261 0.000 1.198 192 H CB 1.793 31.450 29.762 -0.175 0.000 1.490 192 H HN 0.747 nan 8.280 nan 0.000 0.504 193 A N 3.803 126.580 122.820 -0.071 0.000 2.457 193 A HA 0.183 4.503 4.320 0.000 0.000 0.298 193 A C 1.342 178.882 177.584 -0.074 0.000 1.288 193 A CA -0.373 51.612 52.037 -0.086 0.000 0.956 193 A CB -0.305 18.702 19.000 0.011 0.000 1.135 193 A HN 0.614 nan 8.150 nan 0.000 0.535 194 V N 2.548 122.396 119.914 -0.110 0.000 2.332 194 V HA -0.132 3.988 4.120 0.000 0.000 0.248 194 V C 1.435 177.483 176.094 -0.076 0.000 1.055 194 V CA 2.340 64.585 62.300 -0.091 0.000 1.038 194 V CB -0.856 30.906 31.823 -0.101 0.000 0.651 194 V HN 1.128 nan 8.190 nan 0.000 0.450 195 S N -2.684 112.965 115.700 -0.085 0.000 2.724 195 S HA 0.252 4.722 4.470 0.000 0.000 0.278 195 S C -0.011 174.492 174.600 -0.161 0.000 1.190 195 S CA -0.214 57.918 58.200 -0.113 0.000 0.860 195 S CB 0.956 64.094 63.200 -0.103 0.000 1.206 195 S HN 0.047 nan 8.310 nan 0.000 0.507 196 D N 0.383 120.601 120.400 -0.303 0.000 2.263 196 D HA 0.058 4.698 4.640 0.000 0.000 0.208 196 D C 1.208 177.335 176.300 -0.287 0.000 0.971 196 D CA 1.669 55.456 54.000 -0.356 0.000 0.867 196 D CB -0.259 40.216 40.800 -0.542 0.000 0.929 196 D HN 0.703 nan 8.370 nan 0.000 0.492 197 H N -1.460 117.600 119.070 -0.017 0.000 2.750 197 H HA 0.383 4.939 4.556 0.000 0.000 0.263 197 H C 0.266 175.572 175.328 -0.036 0.000 0.964 197 H CA -0.018 56.019 56.048 -0.019 0.000 1.205 197 H CB 1.034 30.785 29.762 -0.018 0.000 1.454 197 H HN -0.035 nan 8.280 nan 0.000 0.503 198 E N 0.165 120.380 120.200 0.026 0.000 2.416 198 E HA 0.745 5.095 4.350 0.000 0.000 0.273 198 E C -1.329 175.196 176.600 -0.125 0.000 0.935 198 E CA -1.107 55.264 56.400 -0.048 0.000 0.784 198 E CB 2.855 32.523 29.700 -0.053 0.000 1.301 198 E HN 0.191 nan 8.360 nan 0.000 0.454 199 A N 0.778 123.471 122.820 -0.212 0.000 2.520 199 A HA 0.589 4.909 4.320 0.000 0.000 0.298 199 A C -0.981 176.362 177.584 -0.402 0.000 1.051 199 A CA -0.619 51.204 52.037 -0.356 0.000 0.690 199 A CB 1.897 20.580 19.000 -0.528 0.000 1.281 199 A HN 0.384 nan 8.150 nan 0.000 0.402 200 T N 2.469 116.789 114.554 -0.389 0.000 2.806 200 T HA 0.547 4.897 4.350 0.000 0.000 0.290 200 T C -0.303 174.129 174.700 -0.446 0.000 0.966 200 T CA 0.041 61.928 62.100 -0.355 0.000 1.060 200 T CB 0.112 68.859 68.868 -0.202 0.000 0.927 200 T HN 0.413 nan 8.240 nan 0.000 0.485 201 L N 3.846 124.811 121.223 -0.429 0.000 2.287 201 L HA 0.583 4.923 4.340 0.000 0.000 0.287 201 L C 0.319 177.156 176.870 -0.055 0.000 1.022 201 L CA -0.782 53.876 54.840 -0.303 0.000 0.814 201 L CB 1.425 43.311 42.059 -0.289 0.000 1.217 201 L HN 0.401 nan 8.230 nan 0.000 0.420 202 R N 2.431 122.933 120.500 0.003 0.000 2.387 202 R HA 0.455 4.796 4.340 0.000 0.000 0.314 202 R C -1.258 175.094 176.300 0.086 0.000 0.958 202 R CA -0.391 55.721 56.100 0.020 0.000 0.846 202 R CB 1.666 31.815 30.300 -0.252 0.000 1.147 202 R HN 0.688 nan 8.270 nan 0.000 0.447 203 c N 6.439 125.102 118.600 0.106 0.000 2.255 203 c HA 0.508 5.078 4.570 0.000 0.000 0.326 203 c C -0.968 173.062 174.090 -0.098 0.000 1.258 203 c CA -0.627 55.704 56.329 0.002 0.000 1.676 203 c CB -0.592 41.803 42.510 -0.192 0.000 2.314 203 c HN 0.896 nan 8.230 nan 0.000 0.509 204 W N 4.178 125.417 121.300 -0.102 0.000 2.469 204 W HA 0.606 5.267 4.660 0.001 0.000 0.320 204 W C -0.026 176.505 176.519 0.021 0.000 1.086 204 W CA -0.473 56.830 57.345 -0.070 0.000 1.211 204 W CB 1.528 30.689 29.460 -0.500 0.000 1.298 204 W HN 0.836 nan 8.180 nan 0.000 0.525 205 A N 5.137 128.229 122.820 0.453 0.000 2.466 205 A HA 0.672 4.992 4.320 0.000 0.000 0.291 205 A C -1.269 176.667 177.584 0.587 0.000 1.234 205 A CA -0.554 51.717 52.037 0.390 0.000 0.752 205 A CB 0.315 19.423 19.000 0.180 0.000 1.153 205 A HN 0.650 nan 8.150 nan 0.000 0.458 206 L N 1.773 123.280 121.223 0.472 0.000 2.334 206 L HA 0.512 4.853 4.340 0.000 0.000 0.272 206 L C 0.960 177.988 176.870 0.264 0.000 1.020 206 L CA -0.222 54.830 54.840 0.352 0.000 0.812 206 L CB 1.841 44.048 42.059 0.248 0.000 1.264 206 L HN 1.246 nan 8.230 nan 0.000 0.439 207 S N 1.547 117.294 115.700 0.078 0.000 3.405 207 S HA -0.230 4.240 4.470 0.000 0.000 0.373 207 S C -0.574 174.084 174.600 0.098 0.000 0.939 207 S CA 0.765 58.972 58.200 0.011 0.000 1.295 207 S CB -2.271 60.950 63.200 0.035 0.000 0.919 207 S HN 0.564 nan 8.310 nan 0.000 0.535 208 F N -1.103 118.927 119.950 0.132 0.000 2.598 208 F HA 0.920 5.447 4.527 0.000 0.000 0.327 208 F C -0.596 175.409 175.800 0.343 0.000 1.057 208 F CA -2.044 56.011 58.000 0.092 0.000 0.957 208 F CB 0.850 39.737 39.000 -0.189 0.000 1.278 208 F HN 0.291 nan 8.300 nan 0.000 0.484 209 Y N 1.539 122.146 120.300 0.512 0.000 2.424 209 Y HA 0.509 5.059 4.550 0.000 0.000 0.323 209 Y C -3.060 173.161 175.900 0.535 0.000 1.174 209 Y CA -2.077 56.334 58.100 0.518 0.000 1.060 209 Y CB 2.344 40.991 38.460 0.310 0.000 1.314 209 Y HN 0.500 nan 8.280 nan 0.000 0.439 210 P HA 0.264 nan 4.420 nan 0.000 0.279 210 P C -0.014 177.335 177.300 0.081 0.000 1.282 210 P CA 0.365 63.151 63.100 -0.524 0.000 0.788 210 P CB 0.795 32.201 31.700 -0.490 0.000 1.139 211 A N -0.871 121.789 122.820 -0.267 0.000 2.070 211 A HA -0.137 4.183 4.320 0.000 0.000 0.220 211 A C 1.098 178.661 177.584 -0.035 0.000 1.159 211 A CA 1.130 52.928 52.037 -0.397 0.000 0.656 211 A CB -1.238 17.118 19.000 -1.073 0.000 0.800 211 A HN 0.560 nan 8.150 nan 0.000 0.453 212 E N 0.186 120.317 120.200 -0.115 0.000 2.341 212 E HA 0.345 4.695 4.350 0.000 0.000 0.256 212 E C -0.592 175.936 176.600 -0.119 0.000 1.125 212 E CA 0.354 56.669 56.400 -0.142 0.000 0.939 212 E CB -0.406 29.172 29.700 -0.204 0.000 0.991 212 E HN 0.450 nan 8.360 nan 0.000 0.458 213 I N 3.100 123.604 120.570 -0.110 0.000 2.994 213 I HA 0.442 4.612 4.170 0.000 0.000 0.306 213 I C -1.197 174.838 176.117 -0.137 0.000 1.195 213 I CA -0.466 60.739 61.300 -0.158 0.000 1.001 213 I CB 2.370 40.137 38.000 -0.388 0.000 1.244 213 I HN 0.344 nan 8.210 nan 0.000 0.437 214 T N 6.671 121.147 114.554 -0.130 0.000 2.890 214 T HA 0.519 4.869 4.350 0.000 0.000 0.295 214 T C -0.848 173.787 174.700 -0.109 0.000 0.993 214 T CA -0.383 61.655 62.100 -0.104 0.000 0.979 214 T CB 0.975 69.795 68.868 -0.081 0.000 0.967 214 T HN 0.262 nan 8.240 nan 0.000 0.441 215 L N 4.394 125.550 121.223 -0.113 0.000 2.298 215 L HA 0.625 4.965 4.340 0.000 0.000 0.284 215 L C 0.329 177.125 176.870 -0.125 0.000 1.013 215 L CA -0.765 53.989 54.840 -0.144 0.000 0.824 215 L CB 1.492 43.456 42.059 -0.159 0.000 1.221 215 L HN 0.710 nan 8.230 nan 0.000 0.418 216 T N -2.089 112.387 114.554 -0.131 0.000 2.907 216 T HA 0.547 4.897 4.350 0.000 0.000 0.292 216 T C -1.019 173.635 174.700 -0.077 0.000 1.043 216 T CA -0.773 61.303 62.100 -0.040 0.000 1.003 216 T CB 1.747 70.619 68.868 0.006 0.000 1.084 216 T HN 0.336 nan 8.240 nan 0.000 0.483 217 W N 0.717 122.085 121.300 0.114 0.000 2.551 217 W HA 0.589 5.249 4.660 0.000 0.000 0.330 217 W C 0.207 176.830 176.519 0.173 0.000 1.063 217 W CA -0.576 56.868 57.345 0.165 0.000 1.222 217 W CB 1.733 31.282 29.460 0.147 0.000 1.349 217 W HN 0.576 nan 8.180 nan 0.000 0.536 218 Q N 2.529 122.664 119.800 0.557 0.000 2.394 218 Q HA 0.506 4.847 4.340 0.000 0.000 0.273 218 Q C -0.786 175.353 176.000 0.232 0.000 1.089 218 Q CA -1.216 54.783 55.803 0.327 0.000 0.812 218 Q CB 2.983 31.887 28.738 0.276 0.000 1.353 218 Q HN 0.320 nan 8.270 nan 0.000 0.438 219 R N 1.822 122.337 120.500 0.025 0.000 2.513 219 R HA 0.141 4.481 4.340 0.000 0.000 0.301 219 R C -0.964 175.259 176.300 -0.128 0.000 0.968 219 R CA -0.171 55.789 56.100 -0.233 0.000 0.872 219 R CB 0.882 30.934 30.300 -0.413 0.000 1.177 219 R HN 0.773 nan 8.270 nan 0.000 0.444 220 D N 3.130 123.459 120.400 -0.120 0.000 2.733 220 D HA -0.215 4.425 4.640 0.000 0.000 0.232 220 D C 0.581 176.878 176.300 -0.005 0.000 1.161 220 D CA 1.766 55.739 54.000 -0.045 0.000 0.653 220 D CB -0.716 40.051 40.800 -0.055 0.000 1.052 220 D HN 1.079 nan 8.370 nan 0.000 0.424 221 G N 0.530 109.348 108.800 0.029 0.000 2.147 221 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 221 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 221 G C -0.054 174.846 174.900 0.001 0.000 1.005 221 G CA 0.557 45.678 45.100 0.034 0.000 0.713 221 G HN 0.683 nan 8.290 nan 0.000 0.515 222 E N 0.873 121.075 120.200 0.003 0.000 2.224 222 E HA 0.372 4.722 4.350 0.000 0.000 0.265 222 E C -0.840 175.770 176.600 0.017 0.000 0.878 222 E CA -0.940 55.458 56.400 -0.004 0.000 0.759 222 E CB 1.042 30.736 29.700 -0.010 0.000 1.164 222 E HN 0.088 nan 8.360 nan 0.000 0.414 223 D N 3.282 123.688 120.400 0.010 0.000 2.658 223 D HA -0.130 4.511 4.640 0.000 0.000 0.230 223 D C -0.222 176.118 176.300 0.067 0.000 1.118 223 D CA 1.138 55.161 54.000 0.038 0.000 0.848 223 D CB 0.759 41.569 40.800 0.015 0.000 1.160 223 D HN 0.435 nan 8.370 nan 0.000 0.497 224 Q N 1.514 121.390 119.800 0.126 0.000 2.309 224 Q HA 0.279 4.619 4.340 0.000 0.000 0.270 224 Q C -0.220 175.867 176.000 0.146 0.000 1.023 224 Q CA -0.505 55.379 55.803 0.136 0.000 0.758 224 Q CB 1.786 30.632 28.738 0.179 0.000 1.247 224 Q HN 0.243 nan 8.270 nan 0.000 0.455 225 T N 1.994 116.602 114.554 0.090 0.000 3.038 225 T HA 0.166 4.516 4.350 0.000 0.000 0.244 225 T C -0.013 174.717 174.700 0.049 0.000 1.016 225 T CA 0.313 62.457 62.100 0.074 0.000 1.098 225 T CB 0.248 69.146 68.868 0.050 0.000 0.954 225 T HN 0.681 nan 8.240 nan 0.000 0.469 226 Q N 1.858 121.680 119.800 0.037 0.000 2.349 226 Q HA 0.020 4.360 4.340 0.000 0.000 0.287 226 Q C -0.381 175.618 176.000 -0.001 0.000 1.044 226 Q CA 0.537 56.350 55.803 0.017 0.000 0.918 226 Q CB 0.244 28.992 28.738 0.018 0.000 1.242 226 Q HN 0.384 nan 8.270 nan 0.000 0.405 227 D N 0.854 121.243 120.400 -0.019 0.000 2.800 227 D HA -0.129 4.511 4.640 0.000 0.000 0.232 227 D C -0.882 175.370 176.300 -0.081 0.000 1.137 227 D CA 1.085 55.053 54.000 -0.052 0.000 0.718 227 D CB -1.209 39.550 40.800 -0.069 0.000 1.084 227 D HN 0.398 nan 8.370 nan 0.000 0.432 228 T N 0.727 115.261 114.554 -0.032 0.000 2.847 228 T HA 0.333 4.683 4.350 0.000 0.000 0.291 228 T C -0.338 174.381 174.700 0.031 0.000 0.998 228 T CA -0.507 61.591 62.100 -0.003 0.000 0.967 228 T CB 2.297 71.202 68.868 0.061 0.000 0.954 228 T HN 0.127 nan 8.240 nan 0.000 0.441 229 E N 3.571 123.810 120.200 0.065 0.000 2.191 229 E HA 0.678 5.028 4.350 0.000 0.000 0.274 229 E C -1.430 175.183 176.600 0.021 0.000 0.948 229 E CA -0.841 55.595 56.400 0.061 0.000 0.802 229 E CB 1.222 31.001 29.700 0.133 0.000 1.137 229 E HN 0.431 nan 8.360 nan 0.000 0.397 230 L N 5.451 126.586 121.223 -0.147 0.000 2.482 230 L HA 0.359 4.699 4.340 0.000 0.000 0.269 230 L C -1.149 175.441 176.870 -0.467 0.000 0.967 230 L CA -0.797 53.870 54.840 -0.289 0.000 0.851 230 L CB 1.658 43.638 42.059 -0.132 0.000 1.242 230 L HN 0.454 nan 8.230 nan 0.000 0.404 231 V N 1.359 120.764 119.914 -0.849 0.000 2.834 231 V HA 0.495 4.615 4.120 0.000 0.000 0.301 231 V C 0.138 176.001 176.094 -0.384 0.000 1.066 231 V CA -0.623 61.268 62.300 -0.682 0.000 1.052 231 V CB 1.106 32.342 31.823 -0.977 0.000 1.021 231 V HN 0.902 nan 8.190 nan 0.000 0.480 232 E N 1.495 121.553 120.200 -0.237 0.000 2.414 232 E HA 0.186 4.536 4.350 0.000 0.000 0.263 232 E C -0.104 176.435 176.600 -0.102 0.000 1.000 232 E CA -0.371 55.942 56.400 -0.146 0.000 0.914 232 E CB 0.170 29.809 29.700 -0.101 0.000 0.948 232 E HN 0.687 nan 8.360 nan 0.000 0.444 233 T N 3.460 117.976 114.554 -0.063 0.000 2.934 233 T HA 0.062 4.412 4.350 0.000 0.000 0.306 233 T C 0.107 174.840 174.700 0.055 0.000 1.042 233 T CA -0.058 62.053 62.100 0.019 0.000 1.145 233 T CB 0.065 68.933 68.868 0.000 0.000 0.982 233 T HN 0.513 nan 8.240 nan 0.000 0.544 234 R N 3.348 123.941 120.500 0.156 0.000 2.807 234 R HA 0.587 4.928 4.340 0.000 0.000 0.276 234 R C -3.163 173.323 176.300 0.310 0.000 0.979 234 R CA -2.552 53.660 56.100 0.187 0.000 0.928 234 R CB 1.194 31.575 30.300 0.135 0.000 1.191 234 R HN 0.268 nan 8.270 nan 0.000 0.471 235 P HA 0.051 nan 4.420 nan 0.000 0.276 235 P C 0.075 177.326 177.300 -0.081 0.000 1.235 235 P CA -0.034 63.062 63.100 -0.007 0.000 0.772 235 P CB 1.545 33.249 31.700 0.008 0.000 0.871 236 A N 3.695 126.391 122.820 -0.208 0.000 1.969 236 A HA 0.177 4.497 4.320 0.000 0.000 0.218 236 A C 1.716 179.237 177.584 -0.105 0.000 1.169 236 A CA 1.628 53.591 52.037 -0.123 0.000 0.635 236 A CB -1.368 17.540 19.000 -0.153 0.000 0.810 236 A HN 0.703 nan 8.150 nan 0.000 0.445 237 G N -0.532 108.178 108.800 -0.150 0.000 2.179 237 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 237 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 237 G C 0.084 174.926 174.900 -0.096 0.000 0.990 237 G CA 0.728 45.768 45.100 -0.099 0.000 0.646 237 G HN 0.911 nan 8.290 nan 0.000 0.517 238 D N -0.682 119.644 120.400 -0.122 0.000 2.650 238 D HA 0.444 5.084 4.640 0.000 0.000 0.265 238 D C 1.517 177.746 176.300 -0.119 0.000 1.339 238 D CA 0.242 54.184 54.000 -0.096 0.000 0.816 238 D CB -0.249 40.505 40.800 -0.077 0.000 1.091 238 D HN 1.481 nan 8.370 nan 0.000 0.483 239 G N 0.364 109.063 108.800 -0.168 0.000 2.199 239 G HA2 -0.300 3.661 3.960 0.000 0.000 0.254 239 G HA3 -0.300 3.661 3.960 0.000 0.000 0.254 239 G C 0.588 175.347 174.900 -0.235 0.000 0.982 239 G CA 0.623 45.626 45.100 -0.163 0.000 0.632 239 G HN 0.718 nan 8.290 nan 0.000 0.529 240 T N -1.389 112.979 114.554 -0.311 0.000 2.892 240 T HA 0.810 5.161 4.350 0.000 0.000 0.280 240 T C -0.119 174.075 174.700 -0.844 0.000 1.004 240 T CA -0.613 61.270 62.100 -0.362 0.000 0.950 240 T CB 1.899 70.673 68.868 -0.156 0.000 1.309 240 T HN 0.383 nan 8.240 nan 0.000 0.592 241 F N -0.436 119.248 119.950 -0.443 0.000 2.629 241 F HA 0.582 5.109 4.527 0.000 0.000 0.316 241 F C -0.062 175.244 175.800 -0.822 0.000 1.081 241 F CA -1.083 56.530 58.000 -0.644 0.000 0.954 241 F CB 2.393 40.926 39.000 -0.779 0.000 1.337 241 F HN 0.505 nan 8.300 nan 0.000 0.474 242 Q N 1.141 120.893 119.800 -0.081 0.000 2.421 242 Q HA 0.648 4.988 4.340 0.000 0.000 0.280 242 Q C -1.535 174.684 176.000 0.365 0.000 1.085 242 Q CA -1.313 54.626 55.803 0.226 0.000 0.807 242 Q CB 3.898 32.812 28.738 0.292 0.000 1.405 242 Q HN 0.558 nan 8.270 nan 0.000 0.419 243 K N 1.188 121.860 120.400 0.454 0.000 2.575 243 K HA 0.574 4.894 4.320 0.000 0.000 0.279 243 K C -1.921 174.756 176.600 0.127 0.000 0.969 243 K CA -0.642 55.753 56.287 0.180 0.000 0.868 243 K CB 2.036 34.624 32.500 0.147 0.000 1.457 243 K HN 0.730 nan 8.250 nan 0.000 0.426 244 W N 0.549 121.741 121.300 -0.180 0.000 3.062 244 W HA 0.825 5.485 4.660 0.000 0.000 0.336 244 W C -1.901 174.476 176.519 -0.236 0.000 1.224 244 W CA -1.090 56.010 57.345 -0.408 0.000 1.159 244 W CB 1.132 29.944 29.460 -1.081 0.000 1.454 244 W HN 0.691 nan 8.180 nan 0.000 0.569 245 A N 1.140 124.092 122.820 0.219 0.000 2.449 245 A HA 0.917 5.237 4.320 0.000 0.000 0.302 245 A C -1.453 176.526 177.584 0.658 0.000 1.048 245 A CA -0.496 51.736 52.037 0.325 0.000 0.708 245 A CB 1.454 20.553 19.000 0.165 0.000 1.274 245 A HN 1.404 nan 8.150 nan 0.000 0.410 246 A N 0.921 124.095 122.820 0.590 0.000 2.475 246 A HA 0.809 5.130 4.320 0.000 0.000 0.301 246 A C -0.690 176.810 177.584 -0.139 0.000 1.059 246 A CA -0.431 51.778 52.037 0.286 0.000 0.710 246 A CB 1.431 20.533 19.000 0.169 0.000 1.288 246 A HN 1.928 nan 8.150 nan 0.000 0.408 247 V N -0.002 119.544 119.914 -0.613 0.000 2.769 247 V HA 0.790 4.910 4.120 0.000 0.000 0.312 247 V C -0.013 175.764 176.094 -0.529 0.000 1.061 247 V CA -0.946 60.951 62.300 -0.671 0.000 0.931 247 V CB 1.226 32.421 31.823 -1.047 0.000 1.010 247 V HN 0.973 nan 8.190 nan 0.000 0.433 248 V N 4.737 124.424 119.914 -0.377 0.000 2.481 248 V HA 0.784 4.904 4.120 0.000 0.000 0.286 248 V C -0.189 175.679 176.094 -0.375 0.000 1.042 248 V CA 0.118 62.221 62.300 -0.329 0.000 0.928 248 V CB 1.587 33.291 31.823 -0.198 0.000 0.986 248 V HN 1.225 nan 8.190 nan 0.000 0.462 249 V N 5.068 124.748 119.914 -0.391 0.000 2.925 249 V HA 0.766 4.886 4.120 0.000 0.000 0.311 249 V C -2.807 173.185 176.094 -0.171 0.000 1.104 249 V CA -2.336 59.737 62.300 -0.377 0.000 0.954 249 V CB 1.991 33.380 31.823 -0.724 0.000 1.022 249 V HN 0.750 nan 8.190 nan 0.000 0.427 250 P HA 0.158 nan 4.420 nan 0.000 0.268 250 P C 0.219 177.530 177.300 0.019 0.000 1.204 250 P CA 0.403 63.505 63.100 0.003 0.000 0.768 250 P CB 0.745 32.469 31.700 0.040 0.000 0.842 251 S N 1.957 117.675 115.700 0.030 0.000 2.573 251 S HA 0.222 4.692 4.470 0.000 0.000 0.297 251 S C 1.668 176.316 174.600 0.080 0.000 1.280 251 S CA 1.376 59.608 58.200 0.055 0.000 1.061 251 S CB -0.657 62.581 63.200 0.063 0.000 0.812 251 S HN 0.919 nan 8.310 nan 0.000 0.500 252 G N 2.547 111.408 108.800 0.102 0.000 2.176 252 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 252 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 252 G C 0.364 175.336 174.900 0.120 0.000 0.979 252 G CA 0.478 45.641 45.100 0.105 0.000 0.641 252 G HN 0.676 nan 8.290 nan 0.000 0.530 253 Q N -0.610 119.274 119.800 0.139 0.000 2.171 253 Q HA 0.252 4.592 4.340 0.000 0.000 0.218 253 Q C 1.701 177.876 176.000 0.293 0.000 0.822 253 Q CA 0.310 56.227 55.803 0.190 0.000 0.987 253 Q CB 0.393 29.250 28.738 0.199 0.000 1.144 253 Q HN 0.557 nan 8.270 nan 0.000 0.494 254 E N 0.858 121.202 120.200 0.240 0.000 2.130 254 E HA -0.245 4.106 4.350 0.000 0.000 0.196 254 E C 1.685 178.509 176.600 0.373 0.000 0.998 254 E CA 1.096 57.664 56.400 0.281 0.000 0.806 254 E CB 0.047 29.921 29.700 0.289 0.000 0.738 254 E HN 0.170 nan 8.360 nan 0.000 0.459 255 Q N 0.296 120.269 119.800 0.289 0.000 2.234 255 Q HA -0.138 4.203 4.340 0.000 0.000 0.206 255 Q C 1.864 177.985 176.000 0.202 0.000 0.980 255 Q CA 1.401 57.342 55.803 0.231 0.000 0.869 255 Q CB -0.341 28.487 28.738 0.150 0.000 0.912 255 Q HN 0.522 nan 8.270 nan 0.000 0.436 256 R N -1.276 119.330 120.500 0.176 0.000 2.307 256 R HA 0.011 4.352 4.340 0.000 0.000 0.199 256 R C -0.040 176.211 176.300 -0.082 0.000 1.000 256 R CA 0.175 56.279 56.100 0.008 0.000 1.023 256 R CB -0.202 30.040 30.300 -0.098 0.000 0.908 256 R HN 0.117 nan 8.270 nan 0.000 0.473 257 Y N 1.870 122.264 120.300 0.156 0.000 2.320 257 Y HA 0.251 4.801 4.550 0.000 0.000 0.334 257 Y C 0.644 176.749 175.900 0.343 0.000 1.055 257 Y CA -0.366 57.875 58.100 0.235 0.000 1.143 257 Y CB 1.834 40.379 38.460 0.142 0.000 1.193 257 Y HN -0.002 nan 8.280 nan 0.000 0.477 258 T N -0.592 114.270 114.554 0.514 0.000 2.900 258 T HA 0.478 4.828 4.350 0.000 0.000 0.295 258 T C -0.968 173.808 174.700 0.127 0.000 1.044 258 T CA -0.868 61.400 62.100 0.280 0.000 0.995 258 T CB 1.263 70.165 68.868 0.057 0.000 1.072 258 T HN 0.722 nan 8.240 nan 0.000 0.473 259 c N 3.100 121.492 118.600 -0.347 0.000 2.341 259 c HA 0.597 5.167 4.570 0.000 0.000 0.338 259 c C -0.429 173.283 174.090 -0.630 0.000 1.257 259 c CA -0.334 55.528 56.329 -0.778 0.000 1.883 259 c CB -0.640 41.288 42.510 -0.971 0.000 2.334 259 c HN 0.976 nan 8.230 nan 0.000 0.524 260 H N 4.215 123.107 119.070 -0.297 0.000 2.589 260 H HA 0.439 4.995 4.556 0.000 0.000 0.335 260 H C -0.836 174.392 175.328 -0.167 0.000 1.019 260 H CA -0.297 55.651 56.048 -0.166 0.000 1.213 260 H CB 1.672 31.374 29.762 -0.099 0.000 1.472 260 H HN 0.443 nan 8.280 nan 0.000 0.508 261 V N 4.231 124.118 119.914 -0.044 0.000 2.398 261 V HA 0.220 4.340 4.120 0.000 0.000 0.286 261 V C -0.057 176.018 176.094 -0.031 0.000 1.026 261 V CA -0.623 61.635 62.300 -0.070 0.000 0.868 261 V CB 1.822 33.592 31.823 -0.088 0.000 0.982 261 V HN 0.717 nan 8.190 nan 0.000 0.443 262 Q N 3.842 123.615 119.800 -0.044 0.000 2.330 262 Q HA 0.577 4.918 4.340 0.000 0.000 0.269 262 Q C -1.148 174.848 176.000 -0.006 0.000 1.022 262 Q CA -0.532 55.257 55.803 -0.024 0.000 0.796 262 Q CB 2.274 30.986 28.738 -0.042 0.000 1.271 262 Q HN 0.834 nan 8.270 nan 0.000 0.450 263 H N 1.296 120.301 119.070 -0.107 0.000 3.112 263 H HA 0.020 4.576 4.556 0.000 0.000 0.347 263 H C -0.210 175.084 175.328 -0.057 0.000 1.188 263 H CA -0.140 55.836 56.048 -0.120 0.000 1.240 263 H CB 1.948 31.610 29.762 -0.167 0.000 1.920 263 H HN 0.907 nan 8.280 nan 0.000 0.535 264 E N 2.476 122.375 120.200 -0.501 0.000 2.160 264 E HA -0.100 4.250 4.350 0.000 0.000 0.195 264 E C 1.374 177.988 176.600 0.024 0.000 0.991 264 E CA 1.422 57.693 56.400 -0.215 0.000 0.810 264 E CB -0.239 29.299 29.700 -0.270 0.000 0.742 264 E HN 0.768 nan 8.360 nan 0.000 0.466 265 G N 0.652 109.625 108.800 0.288 0.000 2.679 265 G HA2 -0.016 3.944 3.960 0.000 0.000 0.212 265 G HA3 -0.016 3.944 3.960 0.000 0.000 0.212 265 G C 0.559 175.577 174.900 0.198 0.000 1.137 265 G CA -0.120 45.164 45.100 0.308 0.000 0.787 265 G HN 0.110 nan 8.290 nan 0.000 0.534 266 L N 1.418 122.744 121.223 0.172 0.000 2.264 266 L HA 0.274 4.615 4.340 0.000 0.000 0.289 266 L C -0.778 176.129 176.870 0.061 0.000 1.044 266 L CA -1.886 53.012 54.840 0.097 0.000 0.807 266 L CB 2.237 44.346 42.059 0.083 0.000 1.192 266 L HN -0.049 nan 8.230 nan 0.000 0.425 267 P HA -0.119 nan 4.420 nan 0.000 0.215 267 P C -0.406 176.910 177.300 0.027 0.000 1.157 267 P CA 1.422 64.544 63.100 0.036 0.000 0.868 267 P CB 0.217 31.937 31.700 0.033 0.000 0.788 268 K N -0.524 119.892 120.400 0.028 0.000 2.375 268 K HA 0.516 4.836 4.320 0.000 0.000 0.249 268 K C -2.834 173.783 176.600 0.028 0.000 0.942 268 K CA -2.683 53.619 56.287 0.024 0.000 0.806 268 K CB 0.634 33.148 32.500 0.023 0.000 1.227 268 K HN -0.105 nan 8.250 nan 0.000 0.430 269 P HA 0.199 nan 4.420 nan 0.000 0.271 269 P C -0.256 177.066 177.300 0.037 0.000 1.218 269 P CA -0.315 62.805 63.100 0.033 0.000 0.780 269 P CB 0.495 32.218 31.700 0.039 0.000 0.901 270 L N 1.830 123.064 121.223 0.018 0.000 2.375 270 L HA 0.341 4.681 4.340 0.000 0.000 0.271 270 L C 0.495 177.333 176.870 -0.053 0.000 1.107 270 L CA 0.028 54.863 54.840 -0.009 0.000 0.806 270 L CB 0.787 42.831 42.059 -0.025 0.000 1.146 270 L HN 0.328 nan 8.230 nan 0.000 0.447 271 T N 3.720 118.219 114.554 -0.092 0.000 2.792 271 T HA 0.604 4.954 4.350 0.000 0.000 0.280 271 T C -0.524 174.071 174.700 -0.175 0.000 0.990 271 T CA -0.474 61.471 62.100 -0.258 0.000 0.960 271 T CB 1.481 70.240 68.868 -0.183 0.000 0.939 271 T HN 0.113 nan 8.240 nan 0.000 0.439 272 L N 2.839 123.933 121.223 -0.215 0.000 2.346 272 L HA 0.669 5.010 4.340 0.000 0.000 0.274 272 L C 0.172 177.038 176.870 -0.008 0.000 1.007 272 L CA -0.557 54.238 54.840 -0.075 0.000 0.818 272 L CB 1.745 43.776 42.059 -0.046 0.000 1.284 272 L HN 0.447 nan 8.230 nan 0.000 0.424 273 R N 2.031 122.577 120.500 0.076 0.000 2.686 273 R HA 0.264 4.605 4.340 0.000 0.000 0.286 273 R C -1.176 175.268 176.300 0.240 0.000 0.969 273 R CA -0.706 55.501 56.100 0.178 0.000 0.898 273 R CB 1.482 31.860 30.300 0.131 0.000 1.183 273 R HN 0.774 nan 8.270 nan 0.000 0.456 274 W N 5.422 126.815 121.300 0.154 0.000 2.322 274 W HA 0.032 4.693 4.660 0.000 0.000 0.328 274 W C -1.119 175.447 176.519 0.078 0.000 1.395 274 W CA 0.299 57.721 57.345 0.129 0.000 1.267 274 W CB 0.641 30.198 29.460 0.162 0.000 1.259 274 W HN 0.602 nan 8.180 nan 0.000 0.560 275 E N 7.995 127.800 120.200 -0.659 0.000 2.055 275 E HA 0.180 4.530 4.350 0.000 0.000 0.274 275 E C -1.652 174.259 176.600 -1.149 0.000 0.949 275 E CA -1.605 54.401 56.400 -0.656 0.000 0.775 275 E CB 0.510 29.983 29.700 -0.378 0.000 1.097 275 E HN 0.261 nan 8.360 nan 0.000 0.404 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.760 63.100 -0.567 0.000 0.800 276 P CB 0.000 31.572 31.700 -0.213 0.000 0.726