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 3bh9_1_A 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 TLRWE 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.779 174.900 -0.202 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 2 S N -0.090 115.456 115.700 -0.256 0.000 2.632 2 S HA 0.704 5.171 4.470 -0.005 0.000 0.267 2 S C -0.573 173.718 174.600 -0.515 0.000 1.276 2 S CA -0.364 57.701 58.200 -0.225 0.000 0.998 2 S CB 0.515 63.649 63.200 -0.111 0.000 0.953 2 S HN 0.521 nan 8.310 nan 0.000 0.547 3 H N -0.144 118.927 119.070 0.003 0.000 2.985 3 H HA 0.588 5.141 4.556 -0.005 0.000 0.360 3 H C -0.783 174.540 175.328 -0.008 0.000 1.221 3 H CA -0.670 55.360 56.048 -0.030 0.000 1.121 3 H CB 1.846 31.528 29.762 -0.133 0.000 1.854 3 H HN 0.689 nan 8.280 nan 0.000 0.551 4 S N 0.936 116.729 115.700 0.155 0.000 2.564 4 S HA 0.616 5.083 4.470 -0.005 0.000 0.274 4 S C -0.739 173.962 174.600 0.169 0.000 1.124 4 S CA -0.951 57.333 58.200 0.142 0.000 0.869 4 S CB 2.741 66.010 63.200 0.115 0.000 1.105 4 S HN 0.593 nan 8.310 nan 0.000 0.472 5 M N 2.295 122.014 119.600 0.198 0.000 2.321 5 M HA 0.605 5.082 4.480 -0.005 0.000 0.315 5 M C -1.336 175.094 176.300 0.217 0.000 1.052 5 M CA -0.357 55.094 55.300 0.251 0.000 0.936 5 M CB 1.538 34.329 32.600 0.318 0.000 1.639 5 M HN 0.848 nan 8.290 nan 0.000 0.433 6 R N 3.368 123.924 120.500 0.094 0.000 2.673 6 R HA 0.472 4.809 4.340 -0.005 0.000 0.281 6 R C -2.073 173.925 176.300 -0.503 0.000 0.991 6 R CA -0.725 55.266 56.100 -0.182 0.000 0.896 6 R CB 2.321 32.401 30.300 -0.368 0.000 1.201 6 R HN 0.663 nan 8.270 nan 0.000 0.457 7 Y N 1.172 121.117 120.300 -0.591 0.000 2.429 7 Y HA 0.485 5.032 4.550 -0.005 0.000 0.342 7 Y C -0.489 174.720 175.900 -1.151 0.000 1.004 7 Y CA -0.564 57.054 58.100 -0.803 0.000 1.075 7 Y CB 1.679 39.645 38.460 -0.822 0.000 1.214 7 Y HN 0.391 nan 8.280 nan 0.000 0.455 8 F N 3.471 123.111 119.950 -0.517 0.000 2.507 8 F HA 0.537 5.062 4.527 -0.004 0.000 0.328 8 F C -1.201 174.249 175.800 -0.584 0.000 1.136 8 F CA -0.933 56.846 58.000 -0.369 0.000 0.930 8 F CB 1.039 39.938 39.000 -0.168 0.000 1.166 8 F HN 0.221 nan 8.300 nan 0.000 0.436 9 F N 0.964 120.991 119.950 0.128 0.000 2.482 9 F HA 0.664 5.188 4.527 -0.004 0.000 0.331 9 F C -0.031 175.782 175.800 0.023 0.000 1.115 9 F CA -0.813 57.202 58.000 0.024 0.000 0.955 9 F CB 2.388 41.530 39.000 0.237 0.000 1.136 9 F HN 0.223 nan 8.300 nan 0.000 0.452 10 T N 1.590 116.178 114.554 0.057 0.000 2.879 10 T HA 0.478 4.825 4.350 -0.005 0.000 0.290 10 T C -0.814 173.952 174.700 0.109 0.000 0.993 10 T CA -0.820 61.317 62.100 0.061 0.000 0.975 10 T CB 1.547 70.415 68.868 0.000 0.000 0.981 10 T HN 0.445 nan 8.240 nan 0.000 0.439 11 S N 2.082 117.902 115.700 0.200 0.000 2.519 11 S HA 0.698 5.165 4.470 -0.005 0.000 0.309 11 S C -0.558 174.140 174.600 0.164 0.000 1.100 11 S CA -0.669 57.707 58.200 0.293 0.000 1.059 11 S CB 1.317 64.782 63.200 0.442 0.000 1.008 11 S HN 0.521 nan 8.310 nan 0.000 0.478 12 V N 3.392 123.395 119.914 0.149 0.000 2.483 12 V HA 0.507 4.624 4.120 -0.005 0.000 0.297 12 V C 0.105 176.263 176.094 0.107 0.000 1.027 12 V CA -0.874 61.484 62.300 0.098 0.000 0.855 12 V CB 1.851 33.705 31.823 0.051 0.000 0.995 12 V HN 0.951 nan 8.190 nan 0.000 0.424 13 S N 4.748 120.515 115.700 0.112 0.000 2.586 13 S HA 0.719 5.186 4.470 -0.005 0.000 0.274 13 S C -0.166 174.471 174.600 0.061 0.000 1.281 13 S CA -0.729 57.535 58.200 0.106 0.000 1.035 13 S CB 1.220 64.511 63.200 0.151 0.000 0.962 13 S HN 0.690 nan 8.310 nan 0.000 0.512 14 R N 1.560 122.091 120.500 0.052 0.000 2.718 14 R HA 0.342 4.679 4.340 -0.005 0.000 0.266 14 R C -3.061 173.256 176.300 0.028 0.000 1.776 14 R CA -1.548 54.567 56.100 0.025 0.000 1.567 14 R CB 1.185 31.497 30.300 0.019 0.000 1.336 14 R HN 0.480 nan 8.270 nan 0.000 0.619 15 P HA 0.004 nan 4.420 nan 0.000 0.262 15 P C 0.758 178.072 177.300 0.023 0.000 1.182 15 P CA 1.106 64.228 63.100 0.036 0.000 0.761 15 P CB 0.858 32.583 31.700 0.043 0.000 0.795 16 G N 3.257 112.071 108.800 0.023 0.000 2.184 16 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.264 16 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.264 16 G C 0.478 175.386 174.900 0.013 0.000 0.975 16 G CA -0.126 44.983 45.100 0.016 0.000 0.642 16 G HN 0.594 nan 8.290 nan 0.000 0.536 17 R N -0.153 120.356 120.500 0.016 0.000 2.776 17 R HA 0.516 4.853 4.340 -0.005 0.000 0.391 17 R C 1.013 177.324 176.300 0.020 0.000 1.116 17 R CA 0.263 56.371 56.100 0.013 0.000 1.056 17 R CB 0.578 30.883 30.300 0.009 0.000 1.369 17 R HN 1.475 nan 8.270 nan 0.000 0.590 18 G N 0.859 109.672 108.800 0.022 0.000 2.728 18 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.294 18 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.294 18 G C -0.627 174.295 174.900 0.037 0.000 1.342 18 G CA -0.924 44.192 45.100 0.027 0.000 0.866 18 G HN 0.154 nan 8.290 nan 0.000 0.534 19 E N 0.533 120.758 120.200 0.041 0.000 2.369 19 E HA 0.460 4.808 4.350 -0.005 0.000 0.255 19 E C -1.797 174.845 176.600 0.070 0.000 1.172 19 E CA -1.219 55.213 56.400 0.053 0.000 0.932 19 E CB -0.183 29.546 29.700 0.049 0.000 1.040 19 E HN 0.347 nan 8.360 nan 0.000 0.454 20 P HA 0.100 nan 4.420 nan 0.000 0.269 20 P C -0.340 177.046 177.300 0.144 0.000 1.215 20 P CA 0.129 63.300 63.100 0.120 0.000 0.780 20 P CB 0.500 32.289 31.700 0.148 0.000 0.898 21 R N 2.461 123.052 120.500 0.150 0.000 2.407 21 R HA 0.551 4.888 4.340 -0.005 0.000 0.303 21 R C -1.482 174.979 176.300 0.268 0.000 0.981 21 R CA -0.568 55.631 56.100 0.165 0.000 0.905 21 R CB 0.309 30.666 30.300 0.095 0.000 1.099 21 R HN 0.419 nan 8.270 nan 0.000 0.459 22 F N 5.713 125.744 119.950 0.135 0.000 2.529 22 F HA 0.559 5.083 4.527 -0.005 0.000 0.320 22 F C -1.470 174.455 175.800 0.208 0.000 1.118 22 F CA -0.759 57.367 58.000 0.211 0.000 0.915 22 F CB 1.154 40.313 39.000 0.265 0.000 1.161 22 F HN 0.373 nan 8.300 nan 0.000 0.445 23 I N 5.355 125.677 120.570 -0.414 0.000 2.545 23 I HA 0.714 4.881 4.170 -0.005 0.000 0.292 23 I C -0.836 174.960 176.117 -0.535 0.000 1.040 23 I CA -0.886 60.224 61.300 -0.318 0.000 1.068 23 I CB 2.057 39.969 38.000 -0.147 0.000 1.251 23 I HN 0.779 nan 8.210 nan 0.000 0.424 24 A N 5.929 128.589 122.820 -0.267 0.000 2.355 24 A HA 0.900 5.218 4.320 -0.005 0.000 0.317 24 A C -0.872 176.628 177.584 -0.141 0.000 1.094 24 A CA -0.582 51.318 52.037 -0.227 0.000 0.764 24 A CB 1.662 20.715 19.000 0.089 0.000 1.230 24 A HN 0.609 nan 8.150 nan 0.000 0.448 25 V N -0.490 119.304 119.914 -0.200 0.000 2.876 25 V HA 0.991 5.108 4.120 -0.005 0.000 0.312 25 V C 0.041 175.988 176.094 -0.245 0.000 1.085 25 V CA -0.127 62.077 62.300 -0.160 0.000 0.945 25 V CB 1.516 33.307 31.823 -0.053 0.000 1.017 25 V HN 1.502 nan 8.190 nan 0.000 0.428 26 G N 1.818 110.291 108.800 -0.544 0.000 2.495 26 G HA2 0.725 4.682 3.960 -0.005 0.000 0.318 26 G HA3 0.725 4.682 3.960 -0.005 0.000 0.318 26 G C -1.963 172.554 174.900 -0.638 0.000 1.257 26 G CA -0.700 43.819 45.100 -0.969 0.000 0.962 26 G HN 0.719 nan 8.290 nan 0.000 0.483 27 Y N 0.254 120.520 120.300 -0.056 0.000 2.512 27 Y HA 0.509 5.056 4.550 -0.005 0.000 0.348 27 Y C -0.122 176.054 175.900 0.460 0.000 0.990 27 Y CA -0.865 57.432 58.100 0.330 0.000 1.033 27 Y CB 2.971 41.599 38.460 0.280 0.000 1.259 27 Y HN 0.373 nan 8.280 nan 0.000 0.461 28 V N 4.070 124.341 119.914 0.596 0.000 2.384 28 V HA 0.265 4.382 4.120 -0.005 0.000 0.287 28 V C -0.200 176.121 176.094 0.378 0.000 1.020 28 V CA -0.726 61.779 62.300 0.342 0.000 0.850 28 V CB 0.833 32.728 31.823 0.120 0.000 0.987 28 V HN 0.978 nan 8.190 nan 0.000 0.436 29 D N 3.272 123.849 120.400 0.296 0.000 3.574 29 D HA -0.245 4.392 4.640 -0.005 0.000 0.153 29 D C 0.547 177.027 176.300 0.299 0.000 0.965 29 D CA 1.833 55.980 54.000 0.244 0.000 1.047 29 D CB -0.304 40.654 40.800 0.263 0.000 0.492 29 D HN 0.730 nan 8.370 nan 0.000 0.492 30 D N 0.653 121.256 120.400 0.338 0.000 2.427 30 D HA 0.122 4.759 4.640 -0.005 0.000 0.224 30 D C -0.237 176.510 176.300 0.745 0.000 1.157 30 D CA 0.374 54.629 54.000 0.425 0.000 0.828 30 D CB 0.237 41.132 40.800 0.159 0.000 0.974 30 D HN 0.048 nan 8.370 nan 0.000 0.498 31 T N 1.094 116.074 114.554 0.711 0.000 2.772 31 T HA 0.151 4.498 4.350 -0.005 0.000 0.288 31 T C 0.060 174.980 174.700 0.368 0.000 0.994 31 T CA -0.496 61.929 62.100 0.542 0.000 0.951 31 T CB 2.379 71.533 68.868 0.476 0.000 0.933 31 T HN -0.031 nan 8.240 nan 0.000 0.447 32 Q N 2.517 122.302 119.800 -0.025 0.000 2.332 32 Q HA 0.273 4.610 4.340 -0.005 0.000 0.263 32 Q C -0.096 175.807 176.000 -0.162 0.000 0.979 32 Q CA -0.088 55.376 55.803 -0.565 0.000 0.885 32 Q CB 0.340 28.639 28.738 -0.731 0.000 1.218 32 Q HN 0.830 nan 8.270 nan 0.000 0.405 33 F N 2.316 122.071 119.950 -0.326 0.000 2.834 33 F HA 0.309 4.833 4.527 -0.005 0.000 0.332 33 F C -0.466 175.190 175.800 -0.239 0.000 1.056 33 F CA -0.410 57.370 58.000 -0.367 0.000 1.178 33 F CB 0.315 38.995 39.000 -0.534 0.000 1.037 33 F HN 0.184 nan 8.300 nan 0.000 0.580 34 V N 0.440 119.889 119.914 -0.775 0.000 3.114 34 V HA 0.864 4.981 4.120 -0.005 0.000 0.308 34 V C -0.925 175.002 176.094 -0.278 0.000 1.168 34 V CA -1.244 60.831 62.300 -0.375 0.000 1.015 34 V CB 1.952 33.615 31.823 -0.267 0.000 1.050 34 V HN 0.560 nan 8.190 nan 0.000 0.433 35 R N 1.528 121.981 120.500 -0.078 0.000 2.739 35 R HA 0.852 5.189 4.340 -0.005 0.000 0.271 35 R C -2.077 174.310 176.300 0.145 0.000 1.010 35 R CA -0.662 55.423 56.100 -0.025 0.000 0.897 35 R CB 2.134 32.388 30.300 -0.076 0.000 1.236 35 R HN 0.878 nan 8.270 nan 0.000 0.466 36 F N 1.422 121.369 119.950 -0.004 0.000 2.569 36 F HA 0.442 4.967 4.527 -0.004 0.000 0.312 36 F C -1.648 174.187 175.800 0.058 0.000 1.109 36 F CA -0.596 57.445 58.000 0.069 0.000 0.919 36 F CB 2.401 41.508 39.000 0.178 0.000 1.211 36 F HN 0.735 nan 8.300 nan 0.000 0.446 37 D N 2.850 122.855 120.400 -0.658 0.000 2.542 37 D HA 0.173 4.810 4.640 -0.005 0.000 0.252 37 D C 0.431 176.338 176.300 -0.654 0.000 1.222 37 D CA -0.144 53.599 54.000 -0.429 0.000 0.895 37 D CB 1.997 42.651 40.800 -0.242 0.000 1.207 37 D HN 0.524 nan 8.370 nan 0.000 0.558 38 S N 2.372 117.897 115.700 -0.291 0.000 2.474 38 S HA -0.108 4.359 4.470 -0.005 0.000 0.235 38 S C 0.672 175.221 174.600 -0.086 0.000 0.997 38 S CA 0.670 58.804 58.200 -0.111 0.000 0.949 38 S CB 0.125 63.502 63.200 0.295 0.000 0.766 38 S HN 0.426 nan 8.310 nan 0.000 0.517 39 D N 1.415 121.757 120.400 -0.097 0.000 2.363 39 D HA 0.473 5.110 4.640 -0.005 0.000 0.214 39 D C 0.697 176.944 176.300 -0.088 0.000 1.093 39 D CA 0.238 54.202 54.000 -0.060 0.000 0.837 39 D CB 0.625 41.409 40.800 -0.026 0.000 0.948 39 D HN 0.545 nan 8.370 nan 0.000 0.507 40 A N 0.423 123.152 122.820 -0.151 0.000 2.246 40 A HA 0.639 4.956 4.320 -0.005 0.000 0.291 40 A C 1.529 179.050 177.584 -0.106 0.000 1.103 40 A CA 0.189 52.146 52.037 -0.134 0.000 0.844 40 A CB 0.741 19.636 19.000 -0.175 0.000 1.136 40 A HN 0.066 nan 8.150 nan 0.000 0.500 41 A N 0.105 122.876 122.820 -0.082 0.000 1.877 41 A HA -0.072 4.245 4.320 -0.005 0.000 0.216 41 A C 2.442 179.999 177.584 -0.046 0.000 1.186 41 A CA 2.609 54.613 52.037 -0.055 0.000 0.620 41 A CB -1.252 17.719 19.000 -0.049 0.000 0.822 41 A HN 1.659 nan 8.150 nan 0.000 0.443 42 S N -2.257 113.409 115.700 -0.056 0.000 2.383 42 S HA -0.152 4.315 4.470 -0.005 0.000 0.227 42 S C 0.961 175.572 174.600 0.018 0.000 1.026 42 S CA 1.276 59.460 58.200 -0.026 0.000 0.981 42 S CB -0.257 62.921 63.200 -0.037 0.000 0.818 42 S HN 0.533 nan 8.310 nan 0.000 0.472 43 Q N 0.006 119.812 119.800 0.010 0.000 2.494 43 Q HA -0.140 4.197 4.340 -0.005 0.000 0.266 43 Q C -0.428 175.779 176.000 0.345 0.000 1.053 43 Q CA 1.072 56.959 55.803 0.140 0.000 1.029 43 Q CB -1.668 27.142 28.738 0.120 0.000 1.423 43 Q HN 0.755 nan 8.270 nan 0.000 0.516 44 R N -0.652 120.030 120.500 0.302 0.000 2.837 44 R HA 0.574 4.911 4.340 -0.005 0.000 0.271 44 R C 0.076 176.661 176.300 0.475 0.000 0.993 44 R CA -1.275 55.030 56.100 0.341 0.000 0.931 44 R CB 0.933 31.332 30.300 0.165 0.000 1.206 44 R HN 0.061 nan 8.270 nan 0.000 0.474 45 M N 1.912 121.766 119.600 0.424 0.000 2.260 45 M HA 0.019 4.496 4.480 -0.005 0.000 0.348 45 M C -0.702 175.805 176.300 0.346 0.000 1.342 45 M CA 1.243 56.797 55.300 0.423 0.000 1.040 45 M CB 0.273 33.072 32.600 0.332 0.000 1.810 45 M HN 0.375 nan 8.290 nan 0.000 0.453 46 E N 6.613 126.944 120.200 0.217 0.000 2.212 46 E HA 0.500 4.847 4.350 -0.005 0.000 0.268 46 E C -2.489 174.110 176.600 -0.001 0.000 0.902 46 E CA -2.114 54.269 56.400 -0.029 0.000 0.779 46 E CB 1.186 30.848 29.700 -0.064 0.000 1.172 46 E HN 0.477 nan 8.360 nan 0.000 0.409 47 P HA 0.123 nan 4.420 nan 0.000 0.275 47 P C -0.223 177.018 177.300 -0.099 0.000 1.227 47 P CA -0.257 62.825 63.100 -0.030 0.000 0.781 47 P CB 1.031 32.646 31.700 -0.141 0.000 0.906 48 R N 0.691 121.117 120.500 -0.123 0.000 2.541 48 R HA 0.474 4.812 4.340 -0.005 0.000 0.332 48 R C 0.115 176.299 176.300 -0.193 0.000 0.951 48 R CA -0.195 55.810 56.100 -0.159 0.000 1.136 48 R CB 0.888 31.082 30.300 -0.176 0.000 1.449 48 R HN 0.564 nan 8.270 nan 0.000 0.531 49 A N 0.843 123.480 122.820 -0.305 0.000 2.498 49 A HA 0.634 4.951 4.320 -0.005 0.000 0.298 49 A C -2.240 175.047 177.584 -0.495 0.000 1.075 49 A CA -1.285 50.493 52.037 -0.432 0.000 0.714 49 A CB 1.892 20.490 19.000 -0.670 0.000 1.299 49 A HN -0.198 nan 8.150 nan 0.000 0.407 50 P HA -0.123 nan 4.420 nan 0.000 0.217 50 P C 1.365 178.607 177.300 -0.096 0.000 1.150 50 P CA 1.533 64.552 63.100 -0.135 0.000 0.832 50 P CB -0.081 31.617 31.700 -0.003 0.000 0.787 51 W N -0.902 120.418 121.300 0.033 0.000 2.465 51 W HA 0.035 4.692 4.660 -0.004 0.000 0.268 51 W C 1.335 177.880 176.519 0.043 0.000 1.242 51 W CA -0.002 57.358 57.345 0.025 0.000 1.248 51 W CB -1.516 27.939 29.460 -0.009 0.000 1.118 51 W HN -0.086 nan 8.180 nan 0.000 0.587 52 I N 2.015 122.390 120.570 -0.325 0.000 2.928 52 I HA -0.141 4.026 4.170 -0.005 0.000 0.266 52 I C 2.115 178.376 176.117 0.240 0.000 1.234 52 I CA 1.224 62.471 61.300 -0.087 0.000 1.483 52 I CB -0.369 37.506 38.000 -0.208 0.000 1.097 52 I HN -0.083 nan 8.210 nan 0.000 0.455 53 E N -0.171 120.134 120.200 0.175 0.000 2.409 53 E HA -0.230 4.117 4.350 -0.005 0.000 0.198 53 E C 1.753 178.492 176.600 0.231 0.000 1.024 53 E CA 0.496 57.031 56.400 0.225 0.000 0.861 53 E CB -0.107 29.640 29.700 0.079 0.000 0.788 53 E HN 0.663 nan 8.360 nan 0.000 0.521 54 Q N 0.616 120.534 119.800 0.197 0.000 2.297 54 Q HA -0.055 4.282 4.340 -0.005 0.000 0.204 54 Q C 0.242 176.339 176.000 0.161 0.000 0.962 54 Q CA 0.513 56.415 55.803 0.165 0.000 0.879 54 Q CB 0.224 29.052 28.738 0.150 0.000 0.947 54 Q HN 0.184 nan 8.270 nan 0.000 0.462 55 E N 0.742 121.036 120.200 0.156 0.000 2.373 55 E HA 0.175 4.523 4.350 -0.005 0.000 0.267 55 E C 0.174 176.945 176.600 0.285 0.000 1.032 55 E CA 0.115 56.534 56.400 0.032 0.000 0.889 55 E CB 0.889 30.231 29.700 -0.597 0.000 0.984 55 E HN 0.196 nan 8.360 nan 0.000 0.425 56 G N 2.215 111.156 108.800 0.236 0.000 2.532 56 G HA2 0.247 4.204 3.960 -0.005 0.000 0.291 56 G HA3 0.247 4.204 3.960 -0.005 0.000 0.291 56 G C -1.602 173.549 174.900 0.420 0.000 1.349 56 G CA -0.907 44.383 45.100 0.316 0.000 1.038 56 G HN 0.284 nan 8.290 nan 0.000 0.518 57 P HA -0.051 nan 4.420 nan 0.000 0.218 57 P C 1.057 178.513 177.300 0.260 0.000 1.149 57 P CA 1.102 64.403 63.100 0.335 0.000 0.817 57 P CB 0.315 32.141 31.700 0.210 0.000 0.785 58 E N -0.927 119.392 120.200 0.198 0.000 2.110 58 E HA -0.196 4.151 4.350 -0.005 0.000 0.193 58 E C 2.103 178.771 176.600 0.113 0.000 0.988 58 E CA 1.023 57.506 56.400 0.139 0.000 0.804 58 E CB -1.211 28.565 29.700 0.126 0.000 0.745 58 E HN 0.340 nan 8.360 nan 0.000 0.458 59 Y N -0.556 119.736 120.300 -0.014 0.000 2.114 59 Y HA -0.272 4.275 4.550 -0.005 0.000 0.284 59 Y C 1.711 177.469 175.900 -0.236 0.000 1.143 59 Y CA 1.795 59.781 58.100 -0.190 0.000 1.135 59 Y CB -0.362 37.907 38.460 -0.319 0.000 0.980 59 Y HN 0.069 nan 8.280 nan 0.000 0.499 60 W N 0.870 122.278 121.300 0.180 0.000 2.358 60 W HA -0.187 4.471 4.660 -0.004 0.000 0.303 60 W C 2.171 178.669 176.519 -0.035 0.000 1.208 60 W CA 1.106 58.485 57.345 0.056 0.000 1.274 60 W CB -0.480 29.066 29.460 0.144 0.000 1.138 60 W HN 0.094 nan 8.180 nan 0.000 0.515 61 D N -0.465 120.041 120.400 0.176 0.000 2.097 61 D HA -0.134 4.503 4.640 -0.005 0.000 0.195 61 D C 2.398 178.682 176.300 -0.027 0.000 0.989 61 D CA 1.885 55.931 54.000 0.076 0.000 0.827 61 D CB -1.117 39.726 40.800 0.072 0.000 0.966 61 D HN 0.211 nan 8.370 nan 0.000 0.456 62 G N 0.852 109.595 108.800 -0.096 0.000 2.404 62 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.215 62 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.215 62 G C 1.541 176.293 174.900 -0.246 0.000 1.174 62 G CA 0.465 45.464 45.100 -0.168 0.000 0.780 62 G HN 0.133 nan 8.290 nan 0.000 0.537 63 E N 0.520 120.502 120.200 -0.362 0.000 2.106 63 E HA -0.072 4.275 4.350 -0.005 0.000 0.192 63 E C 2.778 179.231 176.600 -0.244 0.000 0.984 63 E CA 1.224 57.392 56.400 -0.387 0.000 0.806 63 E CB -0.802 28.556 29.700 -0.569 0.000 0.750 63 E HN 0.324 nan 8.360 nan 0.000 0.458 64 T N 1.287 115.759 114.554 -0.138 0.000 2.708 64 T HA -0.168 4.179 4.350 -0.005 0.000 0.266 64 T C 1.945 176.520 174.700 -0.210 0.000 1.037 64 T CA 1.526 63.546 62.100 -0.133 0.000 1.146 64 T CB -0.139 68.738 68.868 0.016 0.000 0.865 64 T HN 0.178 nan 8.240 nan 0.000 0.435 65 R N 1.235 121.646 120.500 -0.148 0.000 2.096 65 R HA -0.145 4.192 4.340 -0.005 0.000 0.240 65 R C 2.262 178.454 176.300 -0.182 0.000 1.139 65 R CA 1.706 57.722 56.100 -0.140 0.000 0.952 65 R CB -0.116 30.123 30.300 -0.102 0.000 0.854 65 R HN 0.329 nan 8.270 nan 0.000 0.436 66 K N -0.211 120.069 120.400 -0.200 0.000 2.057 66 K HA -0.088 4.229 4.320 -0.005 0.000 0.206 66 K C 2.039 178.499 176.600 -0.234 0.000 1.050 66 K CA 1.330 57.513 56.287 -0.175 0.000 0.935 66 K CB -0.232 32.158 32.500 -0.183 0.000 0.715 66 K HN 0.069 nan 8.250 nan 0.000 0.439 67 V N 1.878 121.548 119.914 -0.408 0.000 2.515 67 V HA -0.231 3.886 4.120 -0.005 0.000 0.250 67 V C 1.751 177.485 176.094 -0.600 0.000 1.058 67 V CA 1.718 63.710 62.300 -0.514 0.000 1.064 67 V CB -0.187 31.364 31.823 -0.453 0.000 0.675 67 V HN 0.258 nan 8.190 nan 0.000 0.461 68 K N 0.024 120.085 120.400 -0.565 0.000 2.057 68 K HA -0.068 4.249 4.320 -0.005 0.000 0.206 68 K C 2.256 178.652 176.600 -0.340 0.000 1.050 68 K CA 1.380 57.402 56.287 -0.442 0.000 0.935 68 K CB -0.398 31.944 32.500 -0.263 0.000 0.715 68 K HN 0.538 nan 8.250 nan 0.000 0.439 69 A N 1.114 123.784 122.820 -0.250 0.000 1.902 69 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 69 A C 1.724 179.171 177.584 -0.229 0.000 1.181 69 A CA 1.581 53.505 52.037 -0.189 0.000 0.623 69 A CB -0.759 18.162 19.000 -0.132 0.000 0.818 69 A HN 0.258 nan 8.150 nan 0.000 0.443 70 H N 0.577 119.383 119.070 -0.441 0.000 2.319 70 H HA -0.142 4.411 4.556 -0.005 0.000 0.297 70 H C 2.766 177.622 175.328 -0.787 0.000 1.097 70 H CA 2.234 57.943 56.048 -0.564 0.000 1.285 70 H CB -0.316 29.102 29.762 -0.572 0.000 1.368 70 H HN 0.656 nan 8.280 nan 0.000 0.495 71 S N 0.017 115.151 115.700 -0.943 0.000 2.382 71 S HA -0.185 4.282 4.470 -0.005 0.000 0.228 71 S C 1.945 176.311 174.600 -0.389 0.000 1.027 71 S CA 1.046 58.587 58.200 -1.099 0.000 0.991 71 S CB -0.036 62.342 63.200 -1.370 0.000 0.823 71 S HN 0.344 nan 8.310 nan 0.000 0.469 72 Q N 0.930 120.559 119.800 -0.286 0.000 2.119 72 Q HA -0.013 4.324 4.340 -0.005 0.000 0.201 72 Q C 2.397 178.352 176.000 -0.075 0.000 0.972 72 Q CA 1.741 57.465 55.803 -0.133 0.000 0.847 72 Q CB -1.309 27.360 28.738 -0.116 0.000 0.903 72 Q HN 0.654 nan 8.270 nan 0.000 0.433 73 T N 0.409 114.898 114.554 -0.108 0.000 2.684 73 T HA -0.156 4.191 4.350 -0.005 0.000 0.267 73 T C 1.608 176.391 174.700 0.139 0.000 1.036 73 T CA 1.432 63.523 62.100 -0.015 0.000 1.148 73 T CB -0.346 68.487 68.868 -0.058 0.000 0.863 73 T HN 0.503 nan 8.240 nan 0.000 0.436 74 H N 0.389 119.483 119.070 0.039 0.000 2.421 74 H HA 0.035 4.588 4.556 -0.005 0.000 0.298 74 H C 2.734 178.114 175.328 0.087 0.000 1.087 74 H CA 0.683 56.802 56.048 0.119 0.000 1.330 74 H CB 0.118 29.998 29.762 0.198 0.000 1.388 74 H HN 0.202 nan 8.280 nan 0.000 0.526 75 R N 0.304 120.904 120.500 0.167 0.000 2.081 75 R HA -0.112 4.225 4.340 -0.005 0.000 0.235 75 R C 2.415 178.751 176.300 0.059 0.000 1.131 75 R CA 1.250 57.410 56.100 0.101 0.000 0.960 75 R CB -0.256 30.078 30.300 0.057 0.000 0.856 75 R HN 0.134 nan 8.270 nan 0.000 0.436 76 V N 1.639 121.577 119.914 0.040 0.000 2.295 76 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 76 V C 1.645 177.723 176.094 -0.027 0.000 1.049 76 V CA 1.990 64.291 62.300 0.002 0.000 1.024 76 V CB -0.493 31.328 31.823 -0.005 0.000 0.648 76 V HN 0.259 nan 8.190 nan 0.000 0.447 77 D N 0.181 120.590 120.400 0.016 0.000 2.133 77 D HA -0.176 4.461 4.640 -0.005 0.000 0.195 77 D C 2.129 178.360 176.300 -0.115 0.000 0.997 77 D CA 1.298 55.271 54.000 -0.045 0.000 0.840 77 D CB -0.390 40.477 40.800 0.111 0.000 0.947 77 D HN 0.341 nan 8.370 nan 0.000 0.452 78 L N 0.531 121.747 121.223 -0.011 0.000 2.042 78 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 78 L C 2.591 179.417 176.870 -0.073 0.000 1.076 78 L CA 1.633 56.475 54.840 0.004 0.000 0.749 78 L CB -0.692 41.429 42.059 0.103 0.000 0.893 78 L HN 0.109 nan 8.230 nan 0.000 0.432 79 G N -1.274 107.484 108.800 -0.071 0.000 2.421 79 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.216 79 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.216 79 G C 1.563 176.346 174.900 -0.195 0.000 1.171 79 G CA 1.219 46.263 45.100 -0.094 0.000 0.775 79 G HN 0.299 nan 8.290 nan 0.000 0.543 80 T N 1.480 115.862 114.554 -0.287 0.000 2.684 80 T HA -0.074 4.273 4.350 -0.005 0.000 0.267 80 T C 2.440 176.686 174.700 -0.755 0.000 1.036 80 T CA 1.093 62.879 62.100 -0.524 0.000 1.148 80 T CB -0.256 68.259 68.868 -0.588 0.000 0.863 80 T HN 0.143 nan 8.240 nan 0.000 0.436 81 L N 0.283 121.115 121.223 -0.652 0.000 2.083 81 L HA -0.071 4.267 4.340 -0.005 0.000 0.209 81 L C 2.909 179.608 176.870 -0.285 0.000 1.083 81 L CA 1.296 55.753 54.840 -0.638 0.000 0.752 81 L CB -0.460 40.981 42.059 -1.030 0.000 0.899 81 L HN 0.148 nan 8.230 nan 0.000 0.433 82 R N -0.195 120.173 120.500 -0.220 0.000 2.091 82 R HA -0.141 4.196 4.340 -0.005 0.000 0.238 82 R C 2.357 178.635 176.300 -0.036 0.000 1.136 82 R CA 1.378 57.425 56.100 -0.088 0.000 0.959 82 R CB -0.797 29.453 30.300 -0.084 0.000 0.856 82 R HN 0.471 nan 8.270 nan 0.000 0.437 83 G N 0.409 109.147 108.800 -0.104 0.000 2.433 83 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.216 83 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.216 83 G C 0.981 175.900 174.900 0.032 0.000 1.186 83 G CA 0.586 45.657 45.100 -0.049 0.000 0.779 83 G HN 0.217 nan 8.290 nan 0.000 0.543 84 Y N -0.053 120.133 120.300 -0.189 0.000 2.193 84 Y HA -0.113 4.434 4.550 -0.005 0.000 0.285 84 Y C 2.173 177.843 175.900 -0.383 0.000 1.166 84 Y CA 0.397 58.294 58.100 -0.337 0.000 1.181 84 Y CB -0.840 37.303 38.460 -0.528 0.000 0.976 84 Y HN 0.327 nan 8.280 nan 0.000 0.520 85 Y N -0.532 119.837 120.300 0.114 0.000 2.485 85 Y HA 0.153 4.701 4.550 -0.005 0.000 0.260 85 Y C 0.905 176.844 175.900 0.065 0.000 1.173 85 Y CA -0.392 57.764 58.100 0.094 0.000 1.252 85 Y CB -0.415 38.123 38.460 0.129 0.000 1.123 85 Y HN 0.061 nan 8.280 nan 0.000 0.524 86 N N 1.685 120.472 118.700 0.146 0.000 2.714 86 N HA -0.237 4.500 4.740 -0.005 0.000 0.253 86 N C -0.931 174.644 175.510 0.108 0.000 1.024 86 N CA 0.613 53.723 53.050 0.099 0.000 0.726 86 N CB -0.890 37.646 38.487 0.082 0.000 0.908 86 N HN 0.504 nan 8.380 nan 0.000 0.542 87 Q N -0.359 119.505 119.800 0.106 0.000 2.226 87 Q HA 0.459 4.796 4.340 -0.005 0.000 0.256 87 Q C 0.266 176.318 176.000 0.087 0.000 0.962 87 Q CA -0.702 55.164 55.803 0.105 0.000 0.887 87 Q CB 1.464 30.255 28.738 0.089 0.000 1.282 87 Q HN 0.376 nan 8.270 nan 0.000 0.449 88 S N 0.596 116.359 115.700 0.105 0.000 2.576 88 S HA -0.037 4.430 4.470 -0.005 0.000 0.272 88 S C 0.665 175.329 174.600 0.108 0.000 1.352 88 S CA -0.230 58.025 58.200 0.091 0.000 1.021 88 S CB 0.511 63.763 63.200 0.086 0.000 0.887 88 S HN 0.560 nan 8.310 nan 0.000 0.542 89 E N 1.907 122.155 120.200 0.079 0.000 2.502 89 E HA 0.107 4.454 4.350 -0.005 0.000 0.194 89 E C 1.497 178.150 176.600 0.089 0.000 1.062 89 E CA 0.602 57.051 56.400 0.082 0.000 0.867 89 E CB -0.280 29.452 29.700 0.053 0.000 0.888 89 E HN 0.644 nan 8.360 nan 0.000 0.510 90 A N 0.567 123.440 122.820 0.087 0.000 2.044 90 A HA 0.271 4.588 4.320 -0.005 0.000 0.213 90 A C 1.442 179.050 177.584 0.039 0.000 1.169 90 A CA 0.686 52.757 52.037 0.056 0.000 0.724 90 A CB 0.075 19.099 19.000 0.041 0.000 0.840 90 A HN 0.186 nan 8.150 nan 0.000 0.463 91 G N -0.445 108.389 108.800 0.058 0.000 2.476 91 G HA2 0.418 4.375 3.960 -0.005 0.000 0.286 91 G HA3 0.418 4.375 3.960 -0.005 0.000 0.286 91 G C -0.080 174.706 174.900 -0.191 0.000 1.177 91 G CA 0.304 45.355 45.100 -0.082 0.000 0.870 91 G HN 0.255 nan 8.290 nan 0.000 0.528 92 S N 0.037 115.555 115.700 -0.303 0.000 2.537 92 S HA 0.457 4.924 4.470 -0.005 0.000 0.275 92 S C -0.324 173.941 174.600 -0.557 0.000 1.272 92 S CA -0.679 57.364 58.200 -0.261 0.000 1.050 92 S CB 0.115 63.224 63.200 -0.150 0.000 0.961 92 S HN 0.572 nan 8.310 nan 0.000 0.496 93 H N 1.892 120.951 119.070 -0.017 0.000 2.894 93 H HA 0.497 5.051 4.556 -0.005 0.000 0.368 93 H C -0.736 174.564 175.328 -0.047 0.000 1.181 93 H CA -0.666 55.336 56.048 -0.077 0.000 1.146 93 H CB 1.924 31.685 29.762 -0.002 0.000 1.839 93 H HN 0.533 nan 8.280 nan 0.000 0.557 94 T N 1.679 116.230 114.554 -0.005 0.000 2.879 94 T HA 0.310 4.658 4.350 -0.005 0.000 0.290 94 T C -0.272 174.459 174.700 0.050 0.000 0.993 94 T CA -0.586 61.520 62.100 0.009 0.000 0.975 94 T CB 1.733 70.570 68.868 -0.052 0.000 0.981 94 T HN 0.162 nan 8.240 nan 0.000 0.439 95 V N 3.822 123.770 119.914 0.055 0.000 2.483 95 V HA 0.508 4.625 4.120 -0.005 0.000 0.295 95 V C -0.306 175.677 176.094 -0.186 0.000 1.035 95 V CA -0.594 61.654 62.300 -0.087 0.000 0.896 95 V CB 1.764 33.452 31.823 -0.226 0.000 0.986 95 V HN 0.828 nan 8.190 nan 0.000 0.447 96 Q N 3.533 123.178 119.800 -0.258 0.000 2.397 96 Q HA 0.671 5.008 4.340 -0.005 0.000 0.275 96 Q C -0.857 175.018 176.000 -0.208 0.000 1.090 96 Q CA -0.754 54.977 55.803 -0.119 0.000 0.809 96 Q CB 3.238 31.973 28.738 -0.005 0.000 1.362 96 Q HN 0.631 nan 8.270 nan 0.000 0.431 97 R N 2.170 122.713 120.500 0.072 0.000 2.673 97 R HA 0.604 4.941 4.340 -0.005 0.000 0.281 97 R C -1.722 174.771 176.300 0.321 0.000 0.991 97 R CA -0.603 55.601 56.100 0.172 0.000 0.896 97 R CB 1.763 32.248 30.300 0.307 0.000 1.201 97 R HN 0.608 nan 8.270 nan 0.000 0.457 98 M N 4.953 124.681 119.600 0.213 0.000 2.386 98 M HA 0.352 4.829 4.480 -0.005 0.000 0.293 98 M C -2.065 174.353 176.300 0.197 0.000 1.120 98 M CA -0.620 54.743 55.300 0.104 0.000 0.909 98 M CB 1.812 34.472 32.600 0.100 0.000 1.661 98 M HN 0.719 nan 8.290 nan 0.000 0.452 99 Y N 1.582 122.020 120.300 0.230 0.000 2.644 99 Y HA 0.961 5.508 4.550 -0.004 0.000 0.338 99 Y C -0.470 175.651 175.900 0.367 0.000 1.119 99 Y CA -0.563 57.752 58.100 0.359 0.000 1.060 99 Y CB 1.113 39.876 38.460 0.505 0.000 1.294 99 Y HN 0.969 nan 8.280 nan 0.000 0.472 100 G N -0.761 108.501 108.800 0.770 0.000 2.341 100 G HA2 0.470 4.427 3.960 -0.005 0.000 0.293 100 G HA3 0.470 4.427 3.960 -0.005 0.000 0.293 100 G C -1.685 173.559 174.900 0.574 0.000 1.298 100 G CA -0.466 45.003 45.100 0.614 0.000 0.868 100 G HN 1.702 nan 8.290 nan 0.000 0.540 101 c N -0.841 118.021 118.600 0.435 0.000 2.994 101 c HA 0.898 5.465 4.570 -0.005 0.000 0.305 101 c C -1.323 172.924 174.090 0.263 0.000 1.251 101 c CA -1.238 55.304 56.329 0.354 0.000 1.478 101 c CB 1.706 44.401 42.510 0.307 0.000 1.922 101 c HN 0.751 nan 8.230 nan 0.000 0.472 102 D N 1.265 121.753 120.400 0.147 0.000 2.248 102 D HA 0.661 5.298 4.640 -0.005 0.000 0.246 102 D C -0.187 176.089 176.300 -0.041 0.000 1.027 102 D CA -0.077 53.964 54.000 0.069 0.000 0.853 102 D CB 2.150 42.985 40.800 0.057 0.000 1.243 102 D HN 0.955 nan 8.370 nan 0.000 0.462 103 V N -1.321 118.606 119.914 0.022 0.000 2.864 103 V HA 0.955 5.072 4.120 -0.005 0.000 0.314 103 V C 0.551 176.686 176.094 0.068 0.000 1.073 103 V CA -0.721 61.606 62.300 0.045 0.000 0.956 103 V CB 1.564 33.447 31.823 0.099 0.000 1.023 103 V HN 0.501 nan 8.190 nan 0.000 0.435 104 G N 1.224 110.074 108.800 0.085 0.000 2.508 104 G HA2 0.372 4.330 3.960 -0.005 0.000 0.278 104 G HA3 0.372 4.330 3.960 -0.005 0.000 0.278 104 G C 0.810 175.820 174.900 0.184 0.000 1.389 104 G CA 0.162 45.312 45.100 0.083 0.000 1.050 104 G HN 0.957 nan 8.290 nan 0.000 0.522 105 S N 0.296 116.070 115.700 0.124 0.000 2.419 105 S HA -0.127 4.341 4.470 -0.005 0.000 0.233 105 S C 1.792 176.491 174.600 0.166 0.000 1.016 105 S CA 1.659 59.952 58.200 0.155 0.000 0.974 105 S CB -0.200 63.033 63.200 0.055 0.000 0.786 105 S HN 0.746 nan 8.310 nan 0.000 0.492 106 D N -1.331 119.147 120.400 0.130 0.000 2.328 106 D HA -0.070 4.567 4.640 -0.005 0.000 0.226 106 D C -0.130 176.276 176.300 0.177 0.000 1.066 106 D CA -0.080 53.952 54.000 0.054 0.000 0.861 106 D CB -0.487 40.334 40.800 0.035 0.000 0.912 106 D HN 0.358 nan 8.370 nan 0.000 0.521 107 W N 0.953 122.284 121.300 0.052 0.000 3.520 107 W HA -0.256 4.401 4.660 -0.005 0.000 0.305 107 W C -0.154 176.396 176.519 0.052 0.000 1.150 107 W CA -0.486 56.893 57.345 0.056 0.000 0.656 107 W CB -2.591 26.883 29.460 0.024 0.000 2.198 107 W HN 0.113 nan 8.180 nan 0.000 1.417 108 R N 0.166 120.811 120.500 0.242 0.000 2.500 108 R HA 0.402 4.740 4.340 -0.005 0.000 0.275 108 R C 0.331 176.740 176.300 0.181 0.000 1.051 108 R CA -1.145 55.068 56.100 0.188 0.000 1.088 108 R CB 0.435 30.817 30.300 0.137 0.000 1.063 108 R HN -0.142 nan 8.270 nan 0.000 0.511 109 F N 2.457 122.438 119.950 0.052 0.000 2.593 109 F HA -0.137 4.387 4.527 -0.005 0.000 0.393 109 F C 0.475 176.291 175.800 0.026 0.000 1.037 109 F CA 0.298 58.316 58.000 0.031 0.000 1.195 109 F CB 0.417 39.422 39.000 0.009 0.000 1.034 109 F HN 0.367 nan 8.300 nan 0.000 0.552 110 L N 5.631 126.410 121.223 -0.740 0.000 2.433 110 L HA 0.336 4.673 4.340 -0.005 0.000 0.200 110 L C 0.381 176.678 176.870 -0.955 0.000 1.059 110 L CA 1.028 55.507 54.840 -0.601 0.000 0.835 110 L CB -0.402 41.490 42.059 -0.279 0.000 1.076 110 L HN 0.770 nan 8.230 nan 0.000 0.481 111 R N -1.243 118.530 120.500 -1.211 0.000 2.728 111 R HA 0.528 4.865 4.340 -0.005 0.000 0.274 111 R C -1.152 174.831 176.300 -0.528 0.000 1.032 111 R CA -0.162 55.380 56.100 -0.930 0.000 0.866 111 R CB 0.472 30.471 30.300 -0.500 0.000 1.263 111 R HN -0.002 nan 8.270 nan 0.000 0.475 112 G N 0.395 109.085 108.800 -0.183 0.000 2.533 112 G HA2 0.737 4.694 3.960 -0.005 0.000 0.304 112 G HA3 0.737 4.694 3.960 -0.005 0.000 0.304 112 G C -1.848 172.879 174.900 -0.289 0.000 1.263 112 G CA -0.648 44.457 45.100 0.009 0.000 0.964 112 G HN 0.366 nan 8.290 nan 0.000 0.479 113 Y N -0.231 120.232 120.300 0.272 0.000 2.504 113 Y HA 0.575 5.122 4.550 -0.004 0.000 0.344 113 Y C -0.386 175.759 175.900 0.407 0.000 1.023 113 Y CA -1.029 57.236 58.100 0.275 0.000 1.020 113 Y CB 2.793 41.392 38.460 0.233 0.000 1.282 113 Y HN 0.647 nan 8.280 nan 0.000 0.454 114 H N 2.851 122.187 119.070 0.444 0.000 3.224 114 H HA 0.404 4.958 4.556 -0.005 0.000 0.331 114 H C -1.891 173.749 175.328 0.520 0.000 1.002 114 H CA -0.533 55.812 56.048 0.495 0.000 1.473 114 H CB 1.319 31.323 29.762 0.404 0.000 1.830 114 H HN 0.960 nan 8.280 nan 0.000 0.485 115 Q N 3.686 123.631 119.800 0.242 0.000 2.423 115 Q HA 0.366 4.703 4.340 -0.005 0.000 0.278 115 Q C -1.652 174.545 176.000 0.329 0.000 1.097 115 Q CA -1.042 54.977 55.803 0.360 0.000 0.809 115 Q CB 3.598 32.527 28.738 0.319 0.000 1.391 115 Q HN 0.553 nan 8.270 nan 0.000 0.428 116 Y N -0.006 120.482 120.300 0.313 0.000 2.457 116 Y HA 0.731 5.278 4.550 -0.004 0.000 0.343 116 Y C -1.533 174.558 175.900 0.318 0.000 0.994 116 Y CA -0.677 57.614 58.100 0.320 0.000 1.031 116 Y CB 1.757 40.487 38.460 0.449 0.000 1.246 116 Y HN 0.750 nan 8.280 nan 0.000 0.449 117 A N 4.202 127.175 122.820 0.254 0.000 2.454 117 A HA 0.694 5.011 4.320 -0.005 0.000 0.302 117 A C -2.583 175.168 177.584 0.278 0.000 1.079 117 A CA -0.582 51.634 52.037 0.299 0.000 0.731 117 A CB 1.330 20.425 19.000 0.159 0.000 1.299 117 A HN 0.682 nan 8.150 nan 0.000 0.413 118 Y N 0.891 121.283 120.300 0.154 0.000 2.373 118 Y HA 0.445 4.992 4.550 -0.005 0.000 0.336 118 Y C -0.438 175.475 175.900 0.021 0.000 0.979 118 Y CA -0.974 57.159 58.100 0.055 0.000 1.080 118 Y CB 1.345 39.823 38.460 0.030 0.000 1.190 118 Y HN 0.883 nan 8.280 nan 0.000 0.446 119 D N 4.471 124.592 120.400 -0.464 0.000 2.708 119 D HA -0.174 4.463 4.640 -0.005 0.000 0.236 119 D C 1.151 177.348 176.300 -0.171 0.000 1.146 119 D CA 2.056 55.819 54.000 -0.395 0.000 0.662 119 D CB -1.144 39.316 40.800 -0.567 0.000 1.059 119 D HN 1.300 nan 8.370 nan 0.000 0.428 120 G N -0.596 108.153 108.800 -0.084 0.000 2.159 120 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.256 120 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.256 120 G C 0.225 175.128 174.900 0.004 0.000 0.977 120 G CA 0.901 45.980 45.100 -0.036 0.000 0.652 120 G HN 0.742 nan 8.290 nan 0.000 0.531 121 K N 0.152 120.574 120.400 0.038 0.000 2.443 121 K HA 0.580 4.897 4.320 -0.005 0.000 0.251 121 K C -1.124 175.578 176.600 0.170 0.000 0.972 121 K CA -0.976 55.362 56.287 0.086 0.000 0.833 121 K CB 1.638 34.179 32.500 0.068 0.000 1.317 121 K HN -0.091 nan 8.250 nan 0.000 0.441 122 D N 1.266 121.770 120.400 0.173 0.000 2.506 122 D HA -0.041 4.596 4.640 -0.005 0.000 0.234 122 D C 0.064 176.555 176.300 0.318 0.000 1.143 122 D CA 0.445 54.583 54.000 0.231 0.000 0.871 122 D CB 0.345 41.250 40.800 0.175 0.000 1.190 122 D HN 0.588 nan 8.370 nan 0.000 0.459 123 Y N 1.976 122.426 120.300 0.250 0.000 2.740 123 Y HA 0.386 4.933 4.550 -0.005 0.000 0.257 123 Y C 0.041 176.031 175.900 0.151 0.000 1.064 123 Y CA 0.005 58.247 58.100 0.236 0.000 1.351 123 Y CB 0.706 39.374 38.460 0.346 0.000 1.439 123 Y HN 0.418 nan 8.280 nan 0.000 0.488 124 I N 0.701 121.402 120.570 0.217 0.000 2.841 124 I HA 0.669 4.836 4.170 -0.005 0.000 0.298 124 I C -1.891 174.490 176.117 0.440 0.000 1.304 124 I CA -0.991 60.385 61.300 0.126 0.000 1.019 124 I CB 2.105 39.994 38.000 -0.185 0.000 1.282 124 I HN 0.179 nan 8.210 nan 0.000 0.432 125 A N 5.845 128.968 122.820 0.505 0.000 2.520 125 A HA 0.656 4.974 4.320 -0.005 0.000 0.298 125 A C -1.812 176.121 177.584 0.582 0.000 1.051 125 A CA -0.532 51.847 52.037 0.570 0.000 0.690 125 A CB 1.665 20.887 19.000 0.370 0.000 1.281 125 A HN 0.632 nan 8.150 nan 0.000 0.402 126 L N 1.737 123.205 121.223 0.409 0.000 2.410 126 L HA 0.323 4.660 4.340 -0.005 0.000 0.273 126 L C 0.443 177.294 176.870 -0.032 0.000 1.144 126 L CA 0.471 55.213 54.840 -0.164 0.000 0.863 126 L CB 0.081 41.954 42.059 -0.311 0.000 1.140 126 L HN 0.691 nan 8.230 nan 0.000 0.463 127 K N 3.445 123.780 120.400 -0.108 0.000 2.180 127 K HA 0.028 4.345 4.320 -0.005 0.000 0.251 127 K C 0.884 177.449 176.600 -0.058 0.000 1.014 127 K CA -0.101 56.166 56.287 -0.034 0.000 0.913 127 K CB 0.589 33.074 32.500 -0.025 0.000 1.008 127 K HN 0.693 nan 8.250 nan 0.000 0.490 128 E N 1.410 121.592 120.200 -0.030 0.000 2.171 128 E HA -0.252 4.095 4.350 -0.005 0.000 0.197 128 E C 1.017 177.595 176.600 -0.036 0.000 0.997 128 E CA 1.806 58.175 56.400 -0.051 0.000 0.810 128 E CB 0.084 29.759 29.700 -0.040 0.000 0.738 128 E HN 0.618 nan 8.360 nan 0.000 0.467 129 D N 0.367 120.745 120.400 -0.036 0.000 2.371 129 D HA -0.180 4.458 4.640 -0.005 0.000 0.221 129 D C 1.104 177.371 176.300 -0.055 0.000 0.986 129 D CA 0.445 54.428 54.000 -0.029 0.000 0.899 129 D CB -0.416 40.370 40.800 -0.024 0.000 0.902 129 D HN 0.429 nan 8.370 nan 0.000 0.530 130 L N -1.595 119.569 121.223 -0.098 0.000 4.179 130 L HA -0.297 4.041 4.340 -0.005 0.000 0.418 130 L C 1.062 177.823 176.870 -0.182 0.000 1.168 130 L CA 0.648 55.399 54.840 -0.148 0.000 0.972 130 L CB -1.691 40.321 42.059 -0.079 0.000 2.005 130 L HN 0.197 nan 8.230 nan 0.000 0.935 131 R N -0.995 119.398 120.500 -0.178 0.000 2.521 131 R HA 0.213 4.550 4.340 -0.005 0.000 0.289 131 R C 0.536 176.744 176.300 -0.152 0.000 0.936 131 R CA 0.756 56.778 56.100 -0.130 0.000 1.089 131 R CB 1.146 31.413 30.300 -0.054 0.000 1.348 131 R HN 0.472 nan 8.270 nan 0.000 0.536 132 S N -1.068 114.485 115.700 -0.244 0.000 2.618 132 S HA 0.593 5.060 4.470 -0.005 0.000 0.277 132 S C -1.391 173.036 174.600 -0.288 0.000 1.138 132 S CA -0.939 57.168 58.200 -0.156 0.000 0.844 132 S CB 1.495 64.684 63.200 -0.019 0.000 1.127 132 S HN 0.175 nan 8.310 nan 0.000 0.474 133 W N 0.266 121.614 121.300 0.079 0.000 2.781 133 W HA 0.626 5.283 4.660 -0.005 0.000 0.345 133 W C -0.612 175.936 176.519 0.048 0.000 1.085 133 W CA -0.554 56.845 57.345 0.090 0.000 1.198 133 W CB 2.201 31.720 29.460 0.097 0.000 1.423 133 W HN 0.621 nan 8.180 nan 0.000 0.532 134 T N 2.214 116.957 114.554 0.316 0.000 2.791 134 T HA 0.633 4.981 4.350 -0.005 0.000 0.288 134 T C -0.293 174.473 174.700 0.110 0.000 0.999 134 T CA -0.522 61.679 62.100 0.168 0.000 0.952 134 T CB 0.933 69.882 68.868 0.136 0.000 0.938 134 T HN 0.497 nan 8.240 nan 0.000 0.444 135 A N 2.125 124.941 122.820 -0.007 0.000 2.301 135 A HA 0.737 5.054 4.320 -0.005 0.000 0.298 135 A C 1.353 178.875 177.584 -0.103 0.000 1.185 135 A CA -0.565 51.381 52.037 -0.152 0.000 0.830 135 A CB 0.423 19.262 19.000 -0.268 0.000 1.112 135 A HN 0.980 nan 8.150 nan 0.000 0.508 136 A N 2.046 124.798 122.820 -0.114 0.000 2.067 136 A HA 0.309 4.626 4.320 -0.005 0.000 0.217 136 A C 0.685 178.263 177.584 -0.011 0.000 1.156 136 A CA 1.652 53.679 52.037 -0.017 0.000 0.683 136 A CB -0.324 18.706 19.000 0.049 0.000 0.808 136 A HN 0.956 nan 8.150 nan 0.000 0.455 137 D N -4.655 115.708 120.400 -0.062 0.000 2.768 137 D HA 0.262 4.899 4.640 -0.005 0.000 0.327 137 D C 0.390 176.631 176.300 -0.098 0.000 1.302 137 D CA -0.445 53.542 54.000 -0.021 0.000 0.897 137 D CB -0.145 40.710 40.800 0.093 0.000 1.420 137 D HN -0.150 nan 8.370 nan 0.000 0.494 138 M N 0.789 120.346 119.600 -0.071 0.000 2.132 138 M HA 0.175 4.652 4.480 -0.005 0.000 0.263 138 M C 1.823 177.982 176.300 -0.237 0.000 1.065 138 M CA 2.539 57.760 55.300 -0.132 0.000 1.122 138 M CB -1.105 31.443 32.600 -0.087 0.000 1.365 138 M HN 0.590 nan 8.290 nan 0.000 0.411 139 A N -0.171 122.501 122.820 -0.246 0.000 1.908 139 A HA -0.036 4.281 4.320 -0.005 0.000 0.218 139 A C 2.342 179.636 177.584 -0.483 0.000 1.181 139 A CA 2.248 54.023 52.037 -0.436 0.000 0.627 139 A CB -1.492 17.147 19.000 -0.602 0.000 0.818 139 A HN 0.660 nan 8.150 nan 0.000 0.445 140 A N -0.966 121.570 122.820 -0.474 0.000 2.121 140 A HA -0.111 4.206 4.320 -0.005 0.000 0.218 140 A C 1.983 179.167 177.584 -0.668 0.000 1.154 140 A CA 1.296 52.830 52.037 -0.838 0.000 0.679 140 A CB -0.476 17.811 19.000 -1.189 0.000 0.795 140 A HN 0.689 nan 8.150 nan 0.000 0.458 141 Q N -0.766 118.714 119.800 -0.532 0.000 2.181 141 Q HA -0.139 4.198 4.340 -0.005 0.000 0.205 141 Q C 1.987 177.541 176.000 -0.743 0.000 0.980 141 Q CA 1.823 57.258 55.803 -0.613 0.000 0.862 141 Q CB -0.436 28.037 28.738 -0.443 0.000 0.905 141 Q HN 0.660 nan 8.270 nan 0.000 0.429 142 T N 0.396 114.604 114.554 -0.576 0.000 2.684 142 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 142 T C 1.941 176.362 174.700 -0.465 0.000 1.036 142 T CA 1.785 63.597 62.100 -0.481 0.000 1.148 142 T CB -0.406 68.095 68.868 -0.612 0.000 0.863 142 T HN 0.345 nan 8.240 nan 0.000 0.436 143 T N 1.565 115.781 114.554 -0.563 0.000 2.746 143 T HA -0.084 4.263 4.350 -0.005 0.000 0.267 143 T C 1.959 176.131 174.700 -0.879 0.000 1.039 143 T CA 1.280 62.929 62.100 -0.751 0.000 1.142 143 T CB -0.176 68.178 68.868 -0.857 0.000 0.866 143 T HN 0.412 nan 8.240 nan 0.000 0.444 144 K N 0.086 120.033 120.400 -0.756 0.000 2.032 144 K HA -0.205 4.112 4.320 -0.005 0.000 0.209 144 K C 2.237 178.640 176.600 -0.328 0.000 1.048 144 K CA 1.468 57.394 56.287 -0.603 0.000 0.927 144 K CB -0.127 32.087 32.500 -0.477 0.000 0.712 144 K HN 0.385 nan 8.250 nan 0.000 0.441 145 H N 0.899 119.823 119.070 -0.243 0.000 2.353 145 H HA -0.050 4.503 4.556 -0.005 0.000 0.300 145 H C 1.997 177.256 175.328 -0.115 0.000 1.090 145 H CA 1.245 57.206 56.048 -0.146 0.000 1.327 145 H CB -0.114 29.568 29.762 -0.134 0.000 1.383 145 H HN 0.236 nan 8.280 nan 0.000 0.508 146 K N -0.186 120.193 120.400 -0.034 0.000 2.044 146 K HA -0.189 4.128 4.320 -0.005 0.000 0.210 146 K C 2.165 178.846 176.600 0.135 0.000 1.049 146 K CA 1.425 57.721 56.287 0.016 0.000 0.927 146 K CB -0.197 32.286 32.500 -0.029 0.000 0.713 146 K HN 0.291 nan 8.250 nan 0.000 0.443 147 W N 1.726 122.879 121.300 -0.244 0.000 2.402 147 W HA -0.046 4.611 4.660 -0.005 0.000 0.286 147 W C 1.909 178.350 176.519 -0.130 0.000 1.221 147 W CA 0.433 57.607 57.345 -0.285 0.000 1.257 147 W CB -0.702 28.342 29.460 -0.693 0.000 1.120 147 W HN 0.240 nan 8.180 nan 0.000 0.551 148 E N 0.017 120.285 120.200 0.114 0.000 2.051 148 E HA -0.167 4.181 4.350 -0.005 0.000 0.192 148 E C 2.357 178.891 176.600 -0.110 0.000 0.991 148 E CA 1.656 58.114 56.400 0.098 0.000 0.799 148 E CB -0.490 29.286 29.700 0.127 0.000 0.748 148 E HN 0.103 nan 8.360 nan 0.000 0.449 149 A N 1.155 123.931 122.820 -0.073 0.000 1.940 149 A HA -0.103 4.214 4.320 -0.005 0.000 0.219 149 A C 2.233 179.737 177.584 -0.134 0.000 1.176 149 A CA 1.681 53.647 52.037 -0.119 0.000 0.631 149 A CB -0.438 18.549 19.000 -0.022 0.000 0.814 149 A HN 0.281 nan 8.150 nan 0.000 0.446 150 A N -2.164 120.637 122.820 -0.033 0.000 2.251 150 A HA 0.223 4.540 4.320 -0.005 0.000 0.209 150 A C 0.660 178.320 177.584 0.127 0.000 1.187 150 A CA 0.496 52.571 52.037 0.062 0.000 0.823 150 A CB -0.624 18.405 19.000 0.049 0.000 0.846 150 A HN 0.643 nan 8.150 nan 0.000 0.486 151 H N -1.885 117.229 119.070 0.074 0.000 2.820 151 H HA -0.154 4.399 4.556 -0.005 0.000 0.295 151 H C 1.282 176.640 175.328 0.049 0.000 1.187 151 H CA 0.554 56.644 56.048 0.071 0.000 1.144 151 H CB -2.135 27.646 29.762 0.031 0.000 1.354 151 H HN 0.318 nan 8.280 nan 0.000 0.395 152 V N 0.249 120.230 119.914 0.112 0.000 2.282 152 V HA -0.345 3.772 4.120 -0.005 0.000 0.249 152 V C 2.734 178.893 176.094 0.109 0.000 1.057 152 V CA 2.381 64.693 62.300 0.020 0.000 1.032 152 V CB -0.760 30.955 31.823 -0.180 0.000 0.645 152 V HN 0.719 nan 8.190 nan 0.000 0.447 153 A N -0.299 122.672 122.820 0.252 0.000 1.940 153 A HA -0.270 4.047 4.320 -0.005 0.000 0.219 153 A C 2.115 179.686 177.584 -0.023 0.000 1.176 153 A CA 2.093 54.142 52.037 0.019 0.000 0.631 153 A CB -0.514 18.414 19.000 -0.120 0.000 0.814 153 A HN 0.593 nan 8.150 nan 0.000 0.446 154 E N -0.003 120.220 120.200 0.039 0.000 2.077 154 E HA -0.211 4.136 4.350 -0.005 0.000 0.193 154 E C 2.277 178.869 176.600 -0.014 0.000 0.989 154 E CA 1.716 58.127 56.400 0.017 0.000 0.800 154 E CB -0.255 29.480 29.700 0.059 0.000 0.746 154 E HN 0.779 nan 8.360 nan 0.000 0.452 155 Q N 0.007 119.796 119.800 -0.018 0.000 2.079 155 Q HA -0.101 4.236 4.340 -0.005 0.000 0.200 155 Q C 2.322 178.288 176.000 -0.056 0.000 0.974 155 Q CA 1.000 56.773 55.803 -0.049 0.000 0.840 155 Q CB -0.146 28.542 28.738 -0.084 0.000 0.898 155 Q HN 0.286 nan 8.270 nan 0.000 0.430 156 L N 0.325 121.499 121.223 -0.081 0.000 2.056 156 L HA -0.176 4.161 4.340 -0.005 0.000 0.207 156 L C 2.717 179.592 176.870 0.007 0.000 1.078 156 L CA 1.106 55.904 54.840 -0.070 0.000 0.749 156 L CB -0.382 41.591 42.059 -0.144 0.000 0.901 156 L HN 0.195 nan 8.230 nan 0.000 0.433 157 R N 0.253 120.727 120.500 -0.043 0.000 2.096 157 R HA -0.237 4.100 4.340 -0.005 0.000 0.240 157 R C 2.278 178.532 176.300 -0.078 0.000 1.139 157 R CA 1.716 57.774 56.100 -0.069 0.000 0.952 157 R CB -0.280 29.967 30.300 -0.088 0.000 0.854 157 R HN 0.372 nan 8.270 nan 0.000 0.436 158 A N -0.078 122.717 122.820 -0.042 0.000 1.902 158 A HA -0.224 4.093 4.320 -0.005 0.000 0.217 158 A C 2.011 179.594 177.584 -0.002 0.000 1.181 158 A CA 1.416 53.430 52.037 -0.039 0.000 0.623 158 A CB -0.864 18.125 19.000 -0.018 0.000 0.818 158 A HN 0.656 nan 8.150 nan 0.000 0.443 159 Y N 0.551 120.806 120.300 -0.075 0.000 2.145 159 Y HA -0.157 4.390 4.550 -0.005 0.000 0.286 159 Y C 1.912 177.810 175.900 -0.003 0.000 1.145 159 Y CA 1.951 60.026 58.100 -0.043 0.000 1.148 159 Y CB -0.352 38.061 38.460 -0.078 0.000 0.981 159 Y HN 0.200 nan 8.280 nan 0.000 0.507 160 L N 0.086 121.266 121.223 -0.071 0.000 2.083 160 L HA -0.186 4.151 4.340 -0.005 0.000 0.209 160 L C 2.220 178.976 176.870 -0.190 0.000 1.083 160 L CA 1.820 56.606 54.840 -0.091 0.000 0.752 160 L CB -0.470 41.664 42.059 0.125 0.000 0.899 160 L HN 0.283 nan 8.230 nan 0.000 0.433 161 E N -0.735 119.237 120.200 -0.380 0.000 2.385 161 E HA -0.002 4.345 4.350 -0.005 0.000 0.194 161 E C 1.670 178.089 176.600 -0.302 0.000 1.013 161 E CA 0.531 56.544 56.400 -0.646 0.000 0.866 161 E CB 0.267 29.558 29.700 -0.682 0.000 0.832 161 E HN 0.537 nan 8.360 nan 0.000 0.500 162 G N 0.284 108.968 108.800 -0.192 0.000 2.463 162 G HA2 -0.071 3.886 3.960 -0.005 0.000 0.211 162 G HA3 -0.071 3.886 3.960 -0.005 0.000 0.211 162 G C 1.357 176.222 174.900 -0.059 0.000 1.881 162 G CA 0.326 45.369 45.100 -0.096 0.000 0.722 162 G HN 0.018 nan 8.290 nan 0.000 0.709 163 T N 0.686 115.216 114.554 -0.041 0.000 2.624 163 T HA -0.270 4.077 4.350 -0.005 0.000 0.268 163 T C 2.301 176.989 174.700 -0.019 0.000 1.041 163 T CA 1.740 63.875 62.100 0.059 0.000 1.159 163 T CB -0.735 68.210 68.868 0.128 0.000 0.863 163 T HN 0.372 nan 8.240 nan 0.000 0.434 164 c N 1.086 119.427 118.600 -0.431 0.000 2.393 164 c HA -0.091 4.476 4.570 -0.005 0.000 0.276 164 c C 2.800 176.879 174.090 -0.017 0.000 1.215 164 c CA 0.892 57.028 56.329 -0.323 0.000 1.743 164 c CB -1.276 40.913 42.510 -0.534 0.000 2.044 164 c HN 0.415 nan 8.230 nan 0.000 0.464 165 V N 1.062 120.970 119.914 -0.009 0.000 2.343 165 V HA -0.154 3.963 4.120 -0.005 0.000 0.247 165 V C 2.668 178.750 176.094 -0.021 0.000 1.051 165 V CA 2.180 64.502 62.300 0.037 0.000 1.036 165 V CB -0.732 31.148 31.823 0.095 0.000 0.654 165 V HN 0.543 nan 8.190 nan 0.000 0.451 166 E N -0.920 119.272 120.200 -0.014 0.000 2.077 166 E HA -0.240 4.107 4.350 -0.005 0.000 0.193 166 E C 2.003 178.441 176.600 -0.269 0.000 0.989 166 E CA 1.619 57.962 56.400 -0.096 0.000 0.800 166 E CB -0.296 29.375 29.700 -0.048 0.000 0.746 166 E HN 0.775 nan 8.360 nan 0.000 0.452 167 W N 0.843 121.995 121.300 -0.247 0.000 2.418 167 W HA -0.077 4.580 4.660 -0.005 0.000 0.292 167 W C 2.269 178.346 176.519 -0.737 0.000 1.213 167 W CA 0.341 57.384 57.345 -0.503 0.000 1.283 167 W CB -0.735 28.516 29.460 -0.349 0.000 1.119 167 W HN 0.100 nan 8.180 nan 0.000 0.542 168 L N 1.211 122.309 121.223 -0.207 0.000 2.012 168 L HA -0.202 4.136 4.340 -0.005 0.000 0.210 168 L C 2.350 178.961 176.870 -0.430 0.000 1.073 168 L CA 1.978 56.689 54.840 -0.215 0.000 0.748 168 L CB -0.906 41.098 42.059 -0.092 0.000 0.891 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.846 119.398 120.500 -0.426 0.000 2.083 169 R HA -0.204 4.134 4.340 -0.005 0.000 0.237 169 R C 2.486 178.529 176.300 -0.429 0.000 1.137 169 R CA 1.792 57.592 56.100 -0.501 0.000 0.951 169 R CB -0.534 29.657 30.300 -0.183 0.000 0.851 169 R HN 0.420 nan 8.270 nan 0.000 0.434 170 R N 0.158 120.385 120.500 -0.455 0.000 2.083 170 R HA -0.203 4.134 4.340 -0.005 0.000 0.237 170 R C 1.932 178.046 176.300 -0.311 0.000 1.137 170 R CA 1.777 57.609 56.100 -0.446 0.000 0.951 170 R CB -0.288 29.558 30.300 -0.756 0.000 0.851 170 R HN 0.213 nan 8.270 nan 0.000 0.434 171 Y N 0.992 121.085 120.300 -0.345 0.000 2.181 171 Y HA -0.164 4.383 4.550 -0.004 0.000 0.288 171 Y C 2.293 177.759 175.900 -0.724 0.000 1.146 171 Y CA 0.871 58.675 58.100 -0.494 0.000 1.164 171 Y CB -0.813 37.324 38.460 -0.540 0.000 0.982 171 Y HN 0.055 nan 8.280 nan 0.000 0.515 172 L N -0.151 120.753 121.223 -0.532 0.000 2.079 172 L HA -0.247 4.091 4.340 -0.005 0.000 0.210 172 L C 2.248 178.914 176.870 -0.339 0.000 1.081 172 L CA 1.628 56.099 54.840 -0.616 0.000 0.752 172 L CB -0.488 40.942 42.059 -1.047 0.000 0.896 172 L HN 0.288 nan 8.230 nan 0.000 0.433 173 E N -0.238 119.836 120.200 -0.210 0.000 2.028 173 E HA -0.168 4.179 4.350 -0.005 0.000 0.190 173 E C 1.935 178.484 176.600 -0.084 0.000 0.984 173 E CA 1.140 57.516 56.400 -0.040 0.000 0.800 173 E CB -0.154 29.553 29.700 0.013 0.000 0.758 173 E HN 0.452 nan 8.360 nan 0.000 0.448 174 N N 0.450 119.086 118.700 -0.107 0.000 2.166 174 N HA -0.091 4.646 4.740 -0.005 0.000 0.186 174 N C 1.495 176.971 175.510 -0.057 0.000 1.019 174 N CA 1.365 54.398 53.050 -0.028 0.000 0.856 174 N CB -0.346 38.185 38.487 0.075 0.000 0.993 174 N HN 0.188 nan 8.380 nan 0.000 0.426 175 G N 0.198 108.796 108.800 -0.338 0.000 3.609 175 G HA2 0.019 3.976 3.960 -0.005 0.000 0.280 175 G HA3 0.019 3.976 3.960 -0.005 0.000 0.280 175 G C 1.158 175.860 174.900 -0.331 0.000 1.155 175 G CA -0.367 44.424 45.100 -0.515 0.000 0.876 175 G HN 0.198 nan 8.290 nan 0.000 0.535 176 K N 0.694 120.993 120.400 -0.169 0.000 2.059 176 K HA -0.211 4.106 4.320 -0.005 0.000 0.212 176 K C 1.992 178.570 176.600 -0.038 0.000 1.050 176 K CA 1.769 58.009 56.287 -0.078 0.000 0.927 176 K CB -0.110 32.385 32.500 -0.010 0.000 0.714 176 K HN 0.395 nan 8.250 nan 0.000 0.447 177 E N -0.692 119.498 120.200 -0.016 0.000 2.160 177 E HA -0.188 4.159 4.350 -0.005 0.000 0.195 177 E C 1.565 178.171 176.600 0.010 0.000 0.991 177 E CA 1.881 58.289 56.400 0.014 0.000 0.810 177 E CB 0.113 29.831 29.700 0.030 0.000 0.742 177 E HN 0.666 nan 8.360 nan 0.000 0.466 178 T N -2.428 112.118 114.554 -0.013 0.000 3.071 178 T HA 0.109 4.456 4.350 -0.005 0.000 0.239 178 T C 2.020 176.676 174.700 -0.073 0.000 0.997 178 T CA -0.182 61.901 62.100 -0.028 0.000 1.134 178 T CB -0.435 68.452 68.868 0.032 0.000 0.928 178 T HN 0.050 nan 8.240 nan 0.000 0.453 179 L N 0.774 121.925 121.223 -0.120 0.000 2.141 179 L HA 0.061 4.399 4.340 -0.005 0.000 0.209 179 L C 2.677 179.589 176.870 0.070 0.000 1.094 179 L CA 1.279 56.067 54.840 -0.086 0.000 0.763 179 L CB -0.438 41.408 42.059 -0.356 0.000 0.908 179 L HN 0.355 nan 8.230 nan 0.000 0.437 180 Q N -0.093 119.738 119.800 0.051 0.000 2.319 180 Q HA 0.050 4.387 4.340 -0.005 0.000 0.202 180 Q C 0.364 176.479 176.000 0.191 0.000 0.896 180 Q CA -0.259 55.638 55.803 0.157 0.000 0.942 180 Q CB 0.406 29.224 28.738 0.133 0.000 1.083 180 Q HN 0.451 nan 8.270 nan 0.000 0.510 181 R N 1.209 121.810 120.500 0.168 0.000 2.594 181 R HA 0.171 4.509 4.340 -0.005 0.000 0.272 181 R C -0.534 175.945 176.300 0.299 0.000 1.074 181 R CA 0.304 56.513 56.100 0.181 0.000 1.105 181 R CB 0.373 30.742 30.300 0.116 0.000 1.008 181 R HN -0.201 nan 8.270 nan 0.000 0.472 182 T N -0.090 114.623 114.554 0.266 0.000 2.815 182 T HA 0.241 4.588 4.350 -0.005 0.000 0.289 182 T C -0.994 173.894 174.700 0.314 0.000 1.000 182 T CA -1.102 61.197 62.100 0.331 0.000 0.958 182 T CB 1.412 70.426 68.868 0.242 0.000 0.944 182 T HN 0.547 nan 8.240 nan 0.000 0.442 183 D N 3.174 123.808 120.400 0.389 0.000 2.428 183 D HA 0.450 5.087 4.640 -0.005 0.000 0.221 183 D C 0.550 176.995 176.300 0.242 0.000 1.123 183 D CA -0.219 53.952 54.000 0.285 0.000 0.869 183 D CB 1.197 42.157 40.800 0.267 0.000 1.032 183 D HN 0.909 nan 8.370 nan 0.000 0.506 184 A N 4.626 127.554 122.820 0.181 0.000 2.567 184 A HA 0.197 4.514 4.320 -0.005 0.000 0.240 184 A C -1.860 175.745 177.584 0.034 0.000 1.053 184 A CA -0.784 51.302 52.037 0.082 0.000 0.755 184 A CB -0.302 18.760 19.000 0.102 0.000 0.978 184 A HN 0.321 nan 8.150 nan 0.000 0.507 185 P HA 0.004 nan 4.420 nan 0.000 0.262 185 P C -0.742 176.617 177.300 0.099 0.000 1.182 185 P CA 0.400 63.536 63.100 0.060 0.000 0.761 185 P CB 0.235 31.845 31.700 -0.149 0.000 0.795 186 K N 2.273 122.767 120.400 0.158 0.000 2.383 186 K HA 0.256 4.573 4.320 -0.005 0.000 0.286 186 K C 0.811 177.534 176.600 0.205 0.000 1.051 186 K CA -0.058 56.321 56.287 0.153 0.000 0.974 186 K CB 0.028 32.613 32.500 0.141 0.000 0.968 186 K HN 0.510 nan 8.250 nan 0.000 0.475 187 T N 0.607 115.270 114.554 0.181 0.000 2.885 187 T HA 0.467 4.814 4.350 -0.005 0.000 0.285 187 T C -0.523 174.349 174.700 0.287 0.000 1.019 187 T CA -0.945 61.276 62.100 0.203 0.000 1.010 187 T CB 1.440 70.365 68.868 0.096 0.000 1.022 187 T HN 0.805 nan 8.240 nan 0.000 0.466 188 H N 1.292 120.479 119.070 0.195 0.000 2.981 188 H HA 0.566 5.119 4.556 -0.005 0.000 0.327 188 H C -1.943 173.561 175.328 0.294 0.000 1.342 188 H CA -1.273 54.893 56.048 0.196 0.000 1.123 188 H CB 1.730 31.578 29.762 0.143 0.000 1.851 188 H HN 0.790 nan 8.280 nan 0.000 0.531 189 M N 2.339 122.142 119.600 0.338 0.000 2.393 189 M HA 0.375 4.853 4.480 -0.005 0.000 0.316 189 M C -0.867 175.720 176.300 0.478 0.000 1.087 189 M CA -0.464 55.046 55.300 0.350 0.000 0.937 189 M CB 2.078 34.924 32.600 0.409 0.000 1.668 189 M HN 0.926 nan 8.290 nan 0.000 0.438 190 T N -0.282 114.474 114.554 0.336 0.000 2.949 190 T HA 0.528 4.875 4.350 -0.005 0.000 0.287 190 T C -0.970 173.669 174.700 -0.101 0.000 1.034 190 T CA -0.637 61.610 62.100 0.244 0.000 1.018 190 T CB 1.613 70.641 68.868 0.266 0.000 1.135 190 T HN 0.772 nan 8.240 nan 0.000 0.532 191 H N 0.651 119.493 119.070 -0.381 0.000 2.667 191 H HA 0.371 4.924 4.556 -0.005 0.000 0.353 191 H C -1.733 173.451 175.328 -0.240 0.000 1.072 191 H CA -0.424 55.246 56.048 -0.630 0.000 1.214 191 H CB 1.530 30.440 29.762 -1.420 0.000 1.600 191 H HN 0.823 nan 8.280 nan 0.000 0.527 192 H N 3.165 121.917 119.070 -0.532 0.000 2.782 192 H HA 0.593 5.145 4.556 -0.005 0.000 0.347 192 H C -1.779 173.340 175.328 -0.349 0.000 1.038 192 H CA -0.230 55.650 56.048 -0.281 0.000 1.255 192 H CB 1.691 31.332 29.762 -0.202 0.000 1.623 192 H HN 0.784 nan 8.280 nan 0.000 0.525 193 A N 4.207 126.841 122.820 -0.310 0.000 2.398 193 A HA 0.453 4.770 4.320 -0.005 0.000 0.301 193 A C -0.536 176.986 177.584 -0.104 0.000 1.041 193 A CA -0.493 51.458 52.037 -0.143 0.000 0.711 193 A CB 1.698 20.643 19.000 -0.091 0.000 1.240 193 A HN 0.471 nan 8.150 nan 0.000 0.420 194 V N 1.748 121.661 119.914 -0.001 0.000 3.528 194 V HA 0.260 4.377 4.120 -0.005 0.000 0.294 194 V C 0.603 176.700 176.094 0.005 0.000 1.404 194 V CA 1.324 63.638 62.300 0.022 0.000 1.065 194 V CB 0.042 31.917 31.823 0.085 0.000 0.904 194 V HN 1.199 nan 8.190 nan 0.000 0.435 195 S N -2.401 113.293 115.700 -0.010 0.000 2.625 195 S HA 0.350 4.817 4.470 -0.005 0.000 0.271 195 S C -0.089 174.462 174.600 -0.083 0.000 1.161 195 S CA -0.540 57.652 58.200 -0.014 0.000 0.820 195 S CB 1.661 64.904 63.200 0.073 0.000 1.137 195 S HN 0.073 nan 8.310 nan 0.000 0.470 196 D N 0.025 120.296 120.400 -0.215 0.000 2.363 196 D HA 0.034 4.671 4.640 -0.005 0.000 0.226 196 D C 0.742 176.836 176.300 -0.344 0.000 1.020 196 D CA 0.787 54.602 54.000 -0.308 0.000 0.892 196 D CB -0.054 40.504 40.800 -0.403 0.000 0.900 196 D HN 0.567 nan 8.370 nan 0.000 0.531 197 H N 0.193 119.257 119.070 -0.010 0.000 2.681 197 H HA 0.156 4.709 4.556 -0.005 0.000 0.268 197 H C 0.748 176.061 175.328 -0.025 0.000 0.967 197 H CA 0.444 56.485 56.048 -0.012 0.000 1.233 197 H CB 1.376 31.130 29.762 -0.014 0.000 1.445 197 H HN 0.325 nan 8.280 nan 0.000 0.494 198 E N 0.359 120.593 120.200 0.057 0.000 2.390 198 E HA 0.701 5.048 4.350 -0.005 0.000 0.277 198 E C -1.540 175.004 176.600 -0.095 0.000 0.939 198 E CA -1.218 55.168 56.400 -0.023 0.000 0.769 198 E CB 2.747 32.429 29.700 -0.029 0.000 1.251 198 E HN 0.047 nan 8.360 nan 0.000 0.450 199 A N 1.279 123.986 122.820 -0.190 0.000 2.469 199 A HA 0.692 5.009 4.320 -0.005 0.000 0.299 199 A C -0.758 176.574 177.584 -0.420 0.000 1.098 199 A CA -0.743 51.084 52.037 -0.350 0.000 0.737 199 A CB 2.072 20.742 19.000 -0.551 0.000 1.312 199 A HN 0.509 nan 8.150 nan 0.000 0.414 200 T N 1.985 116.273 114.554 -0.443 0.000 2.767 200 T HA 0.536 4.883 4.350 -0.005 0.000 0.284 200 T C -0.379 174.019 174.700 -0.503 0.000 0.973 200 T CA -0.002 61.846 62.100 -0.420 0.000 0.996 200 T CB 0.210 68.900 68.868 -0.297 0.000 0.927 200 T HN 0.408 nan 8.240 nan 0.000 0.456 201 L N 3.699 124.625 121.223 -0.495 0.000 2.282 201 L HA 0.600 4.937 4.340 -0.005 0.000 0.288 201 L C 0.415 177.210 176.870 -0.125 0.000 1.033 201 L CA -0.742 53.887 54.840 -0.351 0.000 0.807 201 L CB 1.275 43.100 42.059 -0.390 0.000 1.209 201 L HN 0.400 nan 8.230 nan 0.000 0.423 202 R N 2.701 123.203 120.500 0.003 0.000 2.439 202 R HA 0.437 4.775 4.340 -0.005 0.000 0.310 202 R C -1.323 175.051 176.300 0.124 0.000 0.955 202 R CA -0.454 55.650 56.100 0.006 0.000 0.853 202 R CB 1.666 31.780 30.300 -0.310 0.000 1.171 202 R HN 0.723 nan 8.270 nan 0.000 0.449 203 c N 6.489 125.184 118.600 0.159 0.000 2.273 203 c HA 0.552 5.119 4.570 -0.005 0.000 0.328 203 c C -0.974 173.071 174.090 -0.075 0.000 1.275 203 c CA -0.620 55.723 56.329 0.023 0.000 1.704 203 c CB -0.571 41.804 42.510 -0.225 0.000 2.326 203 c HN 0.888 nan 8.230 nan 0.000 0.517 204 W N 4.349 125.578 121.300 -0.119 0.000 2.520 204 W HA 0.624 5.281 4.660 -0.004 0.000 0.323 204 W C -0.038 176.491 176.519 0.017 0.000 1.062 204 W CA -0.349 56.962 57.345 -0.056 0.000 1.215 204 W CB 1.588 30.857 29.460 -0.317 0.000 1.340 204 W HN 0.921 nan 8.180 nan 0.000 0.516 205 A N 4.632 127.678 122.820 0.377 0.000 2.335 205 A HA 0.882 5.199 4.320 -0.005 0.000 0.304 205 A C -1.392 176.543 177.584 0.584 0.000 1.118 205 A CA -0.557 51.675 52.037 0.324 0.000 0.757 205 A CB 0.623 19.644 19.000 0.035 0.000 1.188 205 A HN 0.684 nan 8.150 nan 0.000 0.460 206 L N 0.984 122.509 121.223 0.503 0.000 2.350 206 L HA 0.569 4.906 4.340 -0.005 0.000 0.260 206 L C 0.666 177.727 176.870 0.318 0.000 1.015 206 L CA -0.895 54.188 54.840 0.404 0.000 0.821 206 L CB 2.077 44.310 42.059 0.290 0.000 1.370 206 L HN 0.837 nan 8.230 nan 0.000 0.416 207 S N 0.701 116.480 115.700 0.132 0.000 3.641 207 S HA -0.210 4.258 4.470 -0.005 0.000 0.346 207 S C -0.336 174.350 174.600 0.142 0.000 1.074 207 S CA 0.938 59.184 58.200 0.077 0.000 1.026 207 S CB -1.786 61.469 63.200 0.092 0.000 0.908 207 S HN 0.540 nan 8.310 nan 0.000 0.479 208 F N -0.856 119.168 119.950 0.123 0.000 2.432 208 F HA 0.863 5.388 4.527 -0.004 0.000 0.329 208 F C -0.442 175.567 175.800 0.349 0.000 1.076 208 F CA -1.508 56.538 58.000 0.077 0.000 1.018 208 F CB 0.775 39.617 39.000 -0.263 0.000 1.201 208 F HN 0.073 nan 8.300 nan 0.000 0.489 209 Y N 2.927 123.504 120.300 0.461 0.000 2.442 209 Y HA 0.476 5.023 4.550 -0.005 0.000 0.330 209 Y C -2.917 173.304 175.900 0.534 0.000 1.100 209 Y CA -2.355 56.039 58.100 0.490 0.000 1.034 209 Y CB 2.346 41.003 38.460 0.329 0.000 1.285 209 Y HN 0.516 nan 8.280 nan 0.000 0.440 210 P HA 0.215 nan 4.420 nan 0.000 0.277 210 P C -0.166 177.055 177.300 -0.131 0.000 1.276 210 P CA 0.338 62.963 63.100 -0.791 0.000 0.788 210 P CB 0.980 32.317 31.700 -0.605 0.000 1.114 211 A N -1.012 121.527 122.820 -0.469 0.000 2.014 211 A HA -0.095 4.222 4.320 -0.005 0.000 0.218 211 A C 1.157 178.714 177.584 -0.045 0.000 1.163 211 A CA 0.661 52.374 52.037 -0.540 0.000 0.652 211 A CB -1.049 17.138 19.000 -1.355 0.000 0.808 211 A HN 0.652 nan 8.150 nan 0.000 0.449 212 E N -0.026 120.102 120.200 -0.121 0.000 2.480 212 E HA 0.342 4.689 4.350 -0.005 0.000 0.258 212 E C -0.894 175.690 176.600 -0.027 0.000 0.984 212 E CA 0.157 56.498 56.400 -0.100 0.000 0.930 212 E CB 0.137 29.740 29.700 -0.161 0.000 0.936 212 E HN 0.458 nan 8.360 nan 0.000 0.466 213 I N 2.851 123.390 120.570 -0.051 0.000 2.908 213 I HA 0.238 4.406 4.170 -0.005 0.000 0.300 213 I C -1.441 174.609 176.117 -0.112 0.000 1.385 213 I CA -0.376 60.860 61.300 -0.106 0.000 1.004 213 I CB 2.540 40.328 38.000 -0.353 0.000 1.309 213 I HN 0.405 nan 8.210 nan 0.000 0.449 214 T N 6.728 121.214 114.554 -0.113 0.000 2.841 214 T HA 0.605 4.952 4.350 -0.005 0.000 0.285 214 T C -1.129 173.506 174.700 -0.109 0.000 0.991 214 T CA -0.403 61.640 62.100 -0.095 0.000 0.966 214 T CB 1.363 70.188 68.868 -0.071 0.000 0.962 214 T HN 0.164 nan 8.240 nan 0.000 0.438 215 L N 4.051 125.206 121.223 -0.112 0.000 2.333 215 L HA 0.721 5.058 4.340 -0.005 0.000 0.280 215 L C 0.463 177.259 176.870 -0.123 0.000 1.004 215 L CA -0.367 54.386 54.840 -0.145 0.000 0.820 215 L CB 1.512 43.474 42.059 -0.161 0.000 1.247 215 L HN 0.897 nan 8.230 nan 0.000 0.416 216 T N -1.501 112.969 114.554 -0.141 0.000 2.912 216 T HA 0.589 4.936 4.350 -0.005 0.000 0.299 216 T C -1.006 173.644 174.700 -0.083 0.000 1.052 216 T CA -0.750 61.316 62.100 -0.055 0.000 0.996 216 T CB 0.902 69.760 68.868 -0.017 0.000 1.070 216 T HN 0.294 nan 8.240 nan 0.000 0.465 217 W N 1.296 122.674 121.300 0.130 0.000 2.438 217 W HA 0.594 5.250 4.660 -0.006 0.000 0.324 217 W C 0.445 177.066 176.519 0.169 0.000 1.119 217 W CA -0.535 56.925 57.345 0.191 0.000 1.221 217 W CB 1.415 30.978 29.460 0.171 0.000 1.253 217 W HN 0.637 nan 8.180 nan 0.000 0.555 218 Q N 2.111 122.221 119.800 0.516 0.000 2.387 218 Q HA 0.538 4.875 4.340 -0.005 0.000 0.273 218 Q C -0.800 175.338 176.000 0.230 0.000 1.089 218 Q CA -1.316 54.660 55.803 0.288 0.000 0.824 218 Q CB 2.945 31.791 28.738 0.180 0.000 1.367 218 Q HN 0.373 nan 8.270 nan 0.000 0.443 219 R N 1.416 121.924 120.500 0.012 0.000 2.480 219 R HA 0.164 4.501 4.340 -0.005 0.000 0.306 219 R C -1.075 175.142 176.300 -0.138 0.000 0.958 219 R CA -0.243 55.697 56.100 -0.267 0.000 0.861 219 R CB 0.755 30.766 30.300 -0.482 0.000 1.171 219 R HN 0.650 nan 8.270 nan 0.000 0.445 220 D N 3.438 123.768 120.400 -0.117 0.000 2.737 220 D HA -0.190 4.447 4.640 -0.005 0.000 0.233 220 D C 0.698 176.994 176.300 -0.007 0.000 1.155 220 D CA 1.962 55.934 54.000 -0.046 0.000 0.667 220 D CB -1.011 39.755 40.800 -0.058 0.000 1.060 220 D HN 1.066 nan 8.370 nan 0.000 0.427 221 G N -0.086 108.731 108.800 0.028 0.000 2.168 221 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.257 221 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.257 221 G C 0.082 174.978 174.900 -0.007 0.000 0.997 221 G CA 0.752 45.871 45.100 0.031 0.000 0.708 221 G HN 0.639 nan 8.290 nan 0.000 0.520 222 E N 0.429 120.624 120.200 -0.008 0.000 2.183 222 E HA 0.471 4.818 4.350 -0.005 0.000 0.271 222 E C -0.496 176.105 176.600 0.002 0.000 0.919 222 E CA -0.993 55.399 56.400 -0.014 0.000 0.781 222 E CB 0.760 30.451 29.700 -0.015 0.000 1.140 222 E HN 0.086 nan 8.360 nan 0.000 0.402 223 D N 2.846 123.243 120.400 -0.005 0.000 2.583 223 D HA -0.036 4.601 4.640 -0.005 0.000 0.232 223 D C -0.581 175.755 176.300 0.060 0.000 1.128 223 D CA 0.832 54.844 54.000 0.021 0.000 0.859 223 D CB 0.691 41.492 40.800 0.002 0.000 1.169 223 D HN 0.259 nan 8.370 nan 0.000 0.481 224 Q N 0.920 120.794 119.800 0.124 0.000 2.320 224 Q HA 0.359 4.696 4.340 -0.005 0.000 0.268 224 Q C 0.080 176.176 176.000 0.159 0.000 1.023 224 Q CA -0.448 55.442 55.803 0.146 0.000 0.744 224 Q CB 1.168 30.036 28.738 0.218 0.000 1.246 224 Q HN 0.424 nan 8.270 nan 0.000 0.462 225 T N -0.155 114.459 114.554 0.100 0.000 2.999 225 T HA 0.152 4.499 4.350 -0.005 0.000 0.247 225 T C 0.607 175.340 174.700 0.054 0.000 1.012 225 T CA -0.060 62.090 62.100 0.084 0.000 1.048 225 T CB -0.039 68.862 68.868 0.057 0.000 1.020 225 T HN 0.563 nan 8.240 nan 0.000 0.478 226 Q N 1.521 121.346 119.800 0.042 0.000 2.361 226 Q HA 0.045 4.382 4.340 -0.005 0.000 0.276 226 Q C -0.406 175.596 176.000 0.004 0.000 1.022 226 Q CA 0.564 56.380 55.803 0.021 0.000 0.898 226 Q CB 0.045 28.796 28.738 0.020 0.000 1.246 226 Q HN 0.325 nan 8.270 nan 0.000 0.410 227 D N 1.385 121.775 120.400 -0.017 0.000 2.945 227 D HA -0.158 4.480 4.640 -0.005 0.000 0.225 227 D C -0.473 175.774 176.300 -0.088 0.000 1.158 227 D CA 1.534 55.502 54.000 -0.053 0.000 0.805 227 D CB -1.575 39.183 40.800 -0.069 0.000 1.098 227 D HN 0.716 nan 8.370 nan 0.000 0.426 228 T N -2.569 111.962 114.554 -0.039 0.000 2.940 228 T HA 0.659 5.006 4.350 -0.005 0.000 0.288 228 T C -0.301 174.420 174.700 0.036 0.000 1.033 228 T CA -0.772 61.318 62.100 -0.017 0.000 1.033 228 T CB 3.397 72.309 68.868 0.074 0.000 1.079 228 T HN 0.135 nan 8.240 nan 0.000 0.496 229 E N 0.627 120.885 120.200 0.096 0.000 2.292 229 E HA 0.559 4.906 4.350 -0.005 0.000 0.272 229 E C -2.092 174.569 176.600 0.101 0.000 0.881 229 E CA -0.994 55.468 56.400 0.103 0.000 0.754 229 E CB 1.858 31.658 29.700 0.166 0.000 1.201 229 E HN 0.566 nan 8.360 nan 0.000 0.425 230 L N 6.089 127.276 121.223 -0.060 0.000 2.406 230 L HA 0.388 4.726 4.340 -0.005 0.000 0.270 230 L C -1.021 175.625 176.870 -0.373 0.000 0.982 230 L CA -0.782 53.954 54.840 -0.172 0.000 0.843 230 L CB 1.462 43.475 42.059 -0.076 0.000 1.225 230 L HN 0.443 nan 8.230 nan 0.000 0.412 231 V N 1.493 120.957 119.914 -0.751 0.000 3.003 231 V HA 0.454 4.571 4.120 -0.005 0.000 0.305 231 V C 0.433 176.281 176.094 -0.409 0.000 1.078 231 V CA -0.738 61.134 62.300 -0.714 0.000 1.083 231 V CB 1.015 32.165 31.823 -1.122 0.000 1.039 231 V HN 0.908 nan 8.190 nan 0.000 0.481 232 E N 1.542 121.577 120.200 -0.273 0.000 2.414 232 E HA 0.131 4.478 4.350 -0.005 0.000 0.263 232 E C -0.046 176.482 176.600 -0.120 0.000 1.000 232 E CA -0.293 56.010 56.400 -0.161 0.000 0.914 232 E CB 0.537 30.168 29.700 -0.115 0.000 0.948 232 E HN 0.903 nan 8.360 nan 0.000 0.444 233 T N 5.284 119.807 114.554 -0.051 0.000 2.908 233 T HA 0.056 4.403 4.350 -0.005 0.000 0.301 233 T C 0.031 174.784 174.700 0.087 0.000 1.019 233 T CA 0.248 62.381 62.100 0.055 0.000 1.152 233 T CB 0.081 68.994 68.868 0.075 0.000 0.966 233 T HN 0.461 nan 8.240 nan 0.000 0.540 234 R N 2.944 123.538 120.500 0.156 0.000 2.744 234 R HA 0.583 4.920 4.340 -0.005 0.000 0.279 234 R C -3.295 173.116 176.300 0.185 0.000 0.977 234 R CA -2.515 53.673 56.100 0.148 0.000 0.906 234 R CB 1.461 31.805 30.300 0.073 0.000 1.197 234 R HN 0.265 nan 8.270 nan 0.000 0.463 235 P HA 0.101 nan 4.420 nan 0.000 0.281 235 P C 0.051 177.240 177.300 -0.185 0.000 1.252 235 P CA -0.179 62.795 63.100 -0.210 0.000 0.778 235 P CB 1.682 33.300 31.700 -0.137 0.000 0.895 236 A N 3.466 126.117 122.820 -0.281 0.000 2.014 236 A HA 0.215 4.532 4.320 -0.005 0.000 0.218 236 A C 1.706 179.212 177.584 -0.130 0.000 1.163 236 A CA 1.660 53.604 52.037 -0.155 0.000 0.652 236 A CB -1.312 17.594 19.000 -0.156 0.000 0.808 236 A HN 0.696 nan 8.150 nan 0.000 0.449 237 G N -0.396 108.298 108.800 -0.176 0.000 2.201 237 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.212 237 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.212 237 G C 0.302 175.136 174.900 -0.109 0.000 0.994 237 G CA 0.807 45.837 45.100 -0.118 0.000 0.644 237 G HN 0.846 nan 8.290 nan 0.000 0.508 238 D N -0.170 120.151 120.400 -0.130 0.000 2.462 238 D HA 0.444 5.081 4.640 -0.005 0.000 0.221 238 D C 1.644 177.876 176.300 -0.114 0.000 1.173 238 D CA 0.454 54.394 54.000 -0.099 0.000 0.831 238 D CB -0.260 40.495 40.800 -0.075 0.000 1.001 238 D HN 1.549 nan 8.370 nan 0.000 0.499 239 G N 0.094 108.795 108.800 -0.165 0.000 2.175 239 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.244 239 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.244 239 G C 0.479 175.276 174.900 -0.171 0.000 0.982 239 G CA 0.507 45.520 45.100 -0.144 0.000 0.641 239 G HN 0.838 nan 8.290 nan 0.000 0.527 240 T N -1.750 112.631 114.554 -0.288 0.000 2.938 240 T HA 0.834 5.181 4.350 -0.005 0.000 0.285 240 T C -0.206 174.047 174.700 -0.744 0.000 1.028 240 T CA -0.850 61.093 62.100 -0.261 0.000 1.005 240 T CB 2.315 71.123 68.868 -0.100 0.000 1.157 240 T HN 0.414 nan 8.240 nan 0.000 0.550 241 F N -0.356 119.310 119.950 -0.473 0.000 2.631 241 F HA 0.662 5.187 4.527 -0.003 0.000 0.328 241 F C 0.292 175.544 175.800 -0.914 0.000 1.067 241 F CA -0.976 56.610 58.000 -0.689 0.000 0.969 241 F CB 2.304 40.849 39.000 -0.758 0.000 1.332 241 F HN 0.577 nan 8.300 nan 0.000 0.490 242 Q N 0.877 120.568 119.800 -0.180 0.000 2.416 242 Q HA 0.618 4.955 4.340 -0.005 0.000 0.281 242 Q C -1.505 174.722 176.000 0.379 0.000 1.067 242 Q CA -1.274 54.656 55.803 0.210 0.000 0.809 242 Q CB 3.819 32.709 28.738 0.254 0.000 1.418 242 Q HN 0.530 nan 8.270 nan 0.000 0.411 243 K N 1.498 122.175 120.400 0.462 0.000 2.587 243 K HA 0.501 4.818 4.320 -0.005 0.000 0.276 243 K C -1.985 174.668 176.600 0.089 0.000 0.956 243 K CA -0.614 55.775 56.287 0.169 0.000 0.857 243 K CB 1.910 34.517 32.500 0.177 0.000 1.431 243 K HN 0.741 nan 8.250 nan 0.000 0.420 244 W N 1.053 122.214 121.300 -0.233 0.000 3.031 244 W HA 0.824 5.480 4.660 -0.006 0.000 0.337 244 W C -1.825 174.540 176.519 -0.256 0.000 1.187 244 W CA -1.098 55.982 57.345 -0.441 0.000 1.166 244 W CB 1.311 30.101 29.460 -1.117 0.000 1.437 244 W HN 0.673 nan 8.180 nan 0.000 0.551 245 A N 1.348 124.331 122.820 0.273 0.000 2.386 245 A HA 0.907 5.225 4.320 -0.005 0.000 0.311 245 A C -1.287 176.698 177.584 0.667 0.000 1.068 245 A CA -0.569 51.707 52.037 0.398 0.000 0.743 245 A CB 1.420 20.539 19.000 0.199 0.000 1.258 245 A HN 1.256 nan 8.150 nan 0.000 0.429 246 A N 0.671 123.858 122.820 0.612 0.000 2.413 246 A HA 0.858 5.175 4.320 -0.005 0.000 0.307 246 A C -1.145 176.359 177.584 -0.133 0.000 1.087 246 A CA -0.634 51.550 52.037 0.245 0.000 0.750 246 A CB 1.718 20.740 19.000 0.036 0.000 1.296 246 A HN 2.091 nan 8.150 nan 0.000 0.423 247 V N 1.775 121.326 119.914 -0.604 0.000 2.808 247 V HA 0.600 4.718 4.120 -0.005 0.000 0.308 247 V C -1.227 174.491 176.094 -0.627 0.000 1.099 247 V CA -0.465 61.370 62.300 -0.775 0.000 0.920 247 V CB 2.136 33.115 31.823 -1.407 0.000 1.014 247 V HN 0.844 nan 8.190 nan 0.000 0.425 248 V N 7.007 126.658 119.914 -0.438 0.000 2.383 248 V HA 0.619 4.736 4.120 -0.005 0.000 0.275 248 V C 0.020 175.884 176.094 -0.382 0.000 1.036 248 V CA -0.104 61.980 62.300 -0.360 0.000 0.889 248 V CB 1.388 33.081 31.823 -0.216 0.000 0.985 248 V HN 0.928 nan 8.190 nan 0.000 0.459 249 V N 3.778 123.443 119.914 -0.415 0.000 2.914 249 V HA 0.783 4.900 4.120 -0.005 0.000 0.314 249 V C -2.853 173.149 176.094 -0.154 0.000 1.084 249 V CA -2.898 59.173 62.300 -0.383 0.000 0.963 249 V CB 2.170 33.550 31.823 -0.737 0.000 1.025 249 V HN 0.644 nan 8.190 nan 0.000 0.432 250 P HA 0.286 nan 4.420 nan 0.000 0.271 250 P C -0.142 177.178 177.300 0.034 0.000 1.216 250 P CA 0.184 63.298 63.100 0.023 0.000 0.776 250 P CB 0.534 32.273 31.700 0.065 0.000 0.881 251 S N 1.777 117.499 115.700 0.037 0.000 2.552 251 S HA 0.313 4.780 4.470 -0.005 0.000 0.289 251 S C 1.602 176.246 174.600 0.073 0.000 1.304 251 S CA 0.887 59.118 58.200 0.051 0.000 1.063 251 S CB -0.527 62.692 63.200 0.031 0.000 0.848 251 S HN 0.939 nan 8.310 nan 0.000 0.499 252 G N 2.172 111.028 108.800 0.094 0.000 2.179 252 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.260 252 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.260 252 G C 0.331 175.303 174.900 0.122 0.000 0.977 252 G CA 0.390 45.550 45.100 0.099 0.000 0.641 252 G HN 0.697 nan 8.290 nan 0.000 0.533 253 Q N -0.725 119.164 119.800 0.149 0.000 2.171 253 Q HA 0.277 4.614 4.340 -0.005 0.000 0.218 253 Q C 1.653 177.840 176.000 0.312 0.000 0.822 253 Q CA 0.186 56.113 55.803 0.206 0.000 0.987 253 Q CB 0.399 29.271 28.738 0.223 0.000 1.144 253 Q HN 0.527 nan 8.270 nan 0.000 0.494 254 E N 1.110 121.465 120.200 0.258 0.000 2.130 254 E HA -0.215 4.132 4.350 -0.005 0.000 0.196 254 E C 1.672 178.518 176.600 0.409 0.000 0.998 254 E CA 1.151 57.731 56.400 0.299 0.000 0.806 254 E CB 0.122 30.028 29.700 0.344 0.000 0.738 254 E HN 0.205 nan 8.360 nan 0.000 0.459 255 Q N -0.045 119.947 119.800 0.320 0.000 2.436 255 Q HA -0.024 4.313 4.340 -0.005 0.000 0.209 255 Q C 1.667 177.795 176.000 0.213 0.000 0.965 255 Q CA 0.703 56.659 55.803 0.256 0.000 0.910 255 Q CB 0.001 28.840 28.738 0.168 0.000 0.980 255 Q HN 0.341 nan 8.270 nan 0.000 0.491 256 R N -0.720 119.902 120.500 0.203 0.000 2.235 256 R HA -0.027 4.310 4.340 -0.005 0.000 0.213 256 R C 0.024 176.301 176.300 -0.038 0.000 1.059 256 R CA 0.481 56.584 56.100 0.005 0.000 0.997 256 R CB 0.155 30.340 30.300 -0.191 0.000 0.884 256 R HN 0.160 nan 8.270 nan 0.000 0.462 257 Y N 0.311 120.719 120.300 0.180 0.000 2.360 257 Y HA 0.235 4.783 4.550 -0.004 0.000 0.337 257 Y C 0.457 176.577 175.900 0.368 0.000 1.039 257 Y CA -0.744 57.514 58.100 0.265 0.000 1.109 257 Y CB 1.905 40.474 38.460 0.182 0.000 1.201 257 Y HN -0.128 nan 8.280 nan 0.000 0.458 258 T N -0.934 113.952 114.554 0.554 0.000 2.893 258 T HA 0.439 4.786 4.350 -0.005 0.000 0.293 258 T C -1.039 173.741 174.700 0.134 0.000 1.027 258 T CA -0.859 61.414 62.100 0.288 0.000 0.988 258 T CB 1.079 69.998 68.868 0.084 0.000 1.043 258 T HN 0.787 nan 8.240 nan 0.000 0.461 259 c N 4.430 122.835 118.600 -0.326 0.000 2.307 259 c HA 0.553 5.120 4.570 -0.005 0.000 0.340 259 c C -0.214 173.550 174.090 -0.544 0.000 1.275 259 c CA -0.383 55.506 56.329 -0.734 0.000 1.811 259 c CB -0.992 40.886 42.510 -1.053 0.000 2.372 259 c HN 0.984 nan 8.230 nan 0.000 0.531 260 H N 4.671 123.573 119.070 -0.280 0.000 2.511 260 H HA 0.462 5.015 4.556 -0.005 0.000 0.328 260 H C -0.709 174.520 175.328 -0.165 0.000 1.044 260 H CA -0.366 55.588 56.048 -0.156 0.000 1.212 260 H CB 1.670 31.376 29.762 -0.095 0.000 1.428 260 H HN 0.507 nan 8.280 nan 0.000 0.483 261 V N 4.380 124.261 119.914 -0.054 0.000 2.384 261 V HA 0.196 4.313 4.120 -0.005 0.000 0.287 261 V C -0.127 175.946 176.094 -0.036 0.000 1.020 261 V CA -0.719 61.534 62.300 -0.078 0.000 0.850 261 V CB 1.650 33.414 31.823 -0.099 0.000 0.987 261 V HN 0.733 nan 8.190 nan 0.000 0.436 262 Q N 4.106 123.879 119.800 -0.044 0.000 2.331 262 Q HA 0.589 4.926 4.340 -0.005 0.000 0.267 262 Q C -0.972 175.027 176.000 -0.003 0.000 1.006 262 Q CA -0.495 55.295 55.803 -0.022 0.000 0.818 262 Q CB 2.384 31.100 28.738 -0.035 0.000 1.276 262 Q HN 0.822 nan 8.270 nan 0.000 0.450 263 H N 1.253 120.264 119.070 -0.099 0.000 3.046 263 H HA 0.063 4.616 4.556 -0.004 0.000 0.363 263 H C -0.151 175.150 175.328 -0.045 0.000 1.203 263 H CA -0.254 55.732 56.048 -0.103 0.000 1.169 263 H CB 2.087 31.762 29.762 -0.145 0.000 1.851 263 H HN 0.870 nan 8.280 nan 0.000 0.546 264 E N 2.232 122.106 120.200 -0.543 0.000 2.219 264 E HA -0.115 4.232 4.350 -0.005 0.000 0.198 264 E C 1.494 178.076 176.600 -0.029 0.000 0.998 264 E CA 1.392 57.631 56.400 -0.269 0.000 0.818 264 E CB -0.198 29.300 29.700 -0.336 0.000 0.741 264 E HN 0.773 nan 8.360 nan 0.000 0.477 265 G N 0.284 109.209 108.800 0.208 0.000 2.650 265 G HA2 0.003 3.961 3.960 -0.005 0.000 0.214 265 G HA3 0.003 3.961 3.960 -0.005 0.000 0.214 265 G C 0.531 175.544 174.900 0.189 0.000 1.136 265 G CA -0.085 45.193 45.100 0.297 0.000 0.789 265 G HN 0.057 nan 8.290 nan 0.000 0.536 266 L N 1.139 122.455 121.223 0.156 0.000 2.289 266 L HA 0.300 4.637 4.340 -0.005 0.000 0.285 266 L C -0.874 176.029 176.870 0.056 0.000 1.049 266 L CA -1.858 53.037 54.840 0.091 0.000 0.804 266 L CB 2.034 44.138 42.059 0.075 0.000 1.195 266 L HN -0.078 nan 8.230 nan 0.000 0.428 267 P HA -0.034 nan 4.420 nan 0.000 0.219 267 P C -0.200 177.115 177.300 0.024 0.000 1.150 267 P CA 1.115 64.234 63.100 0.032 0.000 0.814 267 P CB 0.493 32.212 31.700 0.031 0.000 0.787 268 K N -0.469 119.946 120.400 0.026 0.000 2.477 268 K HA 0.441 4.758 4.320 -0.005 0.000 0.255 268 K C -2.827 173.786 176.600 0.023 0.000 0.952 268 K CA -2.563 53.737 56.287 0.021 0.000 0.826 268 K CB 1.402 33.914 32.500 0.020 0.000 1.331 268 K HN -0.274 nan 8.250 nan 0.000 0.437 269 P HA -0.149 nan 4.420 nan 0.000 0.261 269 P C -0.826 176.488 177.300 0.024 0.000 1.140 269 P CA 0.710 63.827 63.100 0.029 0.000 0.757 269 P CB 0.297 32.025 31.700 0.046 0.000 0.735 270 L N 3.258 124.485 121.223 0.006 0.000 2.343 270 L HA 0.399 4.736 4.340 -0.005 0.000 0.275 270 L C 0.558 177.384 176.870 -0.074 0.000 1.056 270 L CA -0.131 54.697 54.840 -0.020 0.000 0.804 270 L CB 1.329 43.373 42.059 -0.024 0.000 1.203 270 L HN 0.298 nan 8.230 nan 0.000 0.440 271 T N 3.719 118.207 114.554 -0.109 0.000 2.812 271 T HA 0.604 4.951 4.350 -0.005 0.000 0.282 271 T C -0.609 173.992 174.700 -0.166 0.000 0.990 271 T CA -0.463 61.482 62.100 -0.258 0.000 0.960 271 T CB 1.530 70.261 68.868 -0.228 0.000 0.948 271 T HN 0.129 nan 8.240 nan 0.000 0.438 272 L N 2.783 123.891 121.223 -0.192 0.000 2.334 272 L HA 0.712 5.049 4.340 -0.005 0.000 0.276 272 L C 0.190 177.075 176.870 0.026 0.000 1.014 272 L CA -0.605 54.203 54.840 -0.052 0.000 0.815 272 L CB 1.754 43.797 42.059 -0.027 0.000 1.268 272 L HN 0.444 nan 8.230 nan 0.000 0.428 273 R N 1.415 121.985 120.500 0.117 0.000 2.795 273 R HA 0.280 4.617 4.340 -0.005 0.000 0.275 273 R C -1.282 175.206 176.300 0.313 0.000 0.981 273 R CA -0.764 55.469 56.100 0.221 0.000 0.917 273 R CB 1.552 31.945 30.300 0.156 0.000 1.202 273 R HN 0.784 nan 8.270 nan 0.000 0.469 274 W N 5.652 127.055 121.300 0.171 0.000 2.417 274 W HA -0.014 4.643 4.660 -0.005 0.000 0.332 274 W C -0.520 176.058 176.519 0.098 0.000 1.413 274 W CA 0.723 58.161 57.345 0.155 0.000 1.299 274 W CB 0.320 29.884 29.460 0.172 0.000 1.304 274 W HN 0.768 nan 8.180 nan 0.000 0.565 275 E N 0.000 119.887 120.200 -0.521 0.000 2.725 275 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 275 E CA 0.000 55.962 56.400 -0.730 0.000 0.976 275 E CB 0.000 29.057 29.700 -1.072 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440