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 3ixa_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 QTTKHKWEAP 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.850 174.900 -0.084 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.020 115.601 115.700 -0.198 0.000 2.601 2 S HA 0.688 5.158 4.470 -0.001 0.000 0.271 2 S C -0.446 173.865 174.600 -0.480 0.000 1.305 2 S CA -0.221 57.859 58.200 -0.199 0.000 1.022 2 S CB 0.539 63.679 63.200 -0.100 0.000 0.940 2 S HN 0.635 nan 8.310 nan 0.000 0.525 3 H N 0.458 119.513 119.070 -0.026 0.000 2.985 3 H HA 0.616 5.172 4.556 -0.000 0.000 0.360 3 H C -0.899 174.414 175.328 -0.025 0.000 1.221 3 H CA -0.631 55.385 56.048 -0.054 0.000 1.121 3 H CB 1.833 31.490 29.762 -0.174 0.000 1.854 3 H HN 0.815 nan 8.280 nan 0.000 0.551 4 S N 0.806 116.603 115.700 0.163 0.000 2.546 4 S HA 0.587 5.057 4.470 -0.001 0.000 0.274 4 S C -0.691 174.025 174.600 0.193 0.000 1.121 4 S CA -0.943 57.358 58.200 0.169 0.000 0.887 4 S CB 2.664 65.989 63.200 0.207 0.000 1.094 4 S HN 0.603 nan 8.310 nan 0.000 0.474 5 M N 2.229 121.948 119.600 0.199 0.000 2.393 5 M HA 0.658 5.137 4.480 -0.001 0.000 0.316 5 M C -1.378 175.075 176.300 0.254 0.000 1.087 5 M CA -0.347 55.102 55.300 0.249 0.000 0.937 5 M CB 1.613 34.375 32.600 0.269 0.000 1.668 5 M HN 0.903 nan 8.290 nan 0.000 0.438 6 R N 2.878 123.512 120.500 0.223 0.000 2.651 6 R HA 0.512 4.851 4.340 -0.001 0.000 0.278 6 R C -2.069 174.171 176.300 -0.100 0.000 1.010 6 R CA -0.619 55.549 56.100 0.113 0.000 0.896 6 R CB 2.198 32.550 30.300 0.088 0.000 1.211 6 R HN 0.631 nan 8.270 nan 0.000 0.456 7 Y N 1.425 121.590 120.300 -0.225 0.000 2.429 7 Y HA 0.516 5.066 4.550 -0.001 0.000 0.342 7 Y C -0.598 174.868 175.900 -0.724 0.000 1.004 7 Y CA -0.577 57.269 58.100 -0.424 0.000 1.075 7 Y CB 1.470 39.590 38.460 -0.566 0.000 1.214 7 Y HN 0.373 nan 8.280 nan 0.000 0.455 8 F N 3.029 122.699 119.950 -0.466 0.000 2.520 8 F HA 0.629 5.156 4.527 -0.001 0.000 0.322 8 F C -1.162 174.269 175.800 -0.616 0.000 1.103 8 F CA -1.227 56.582 58.000 -0.318 0.000 0.926 8 F CB 1.283 40.226 39.000 -0.094 0.000 1.154 8 F HN 0.199 nan 8.300 nan 0.000 0.453 9 F N 0.413 120.488 119.950 0.208 0.000 2.561 9 F HA 0.648 5.175 4.527 -0.001 0.000 0.313 9 F C -0.325 175.593 175.800 0.197 0.000 1.126 9 F CA -0.844 57.247 58.000 0.151 0.000 0.918 9 F CB 2.509 41.705 39.000 0.326 0.000 1.199 9 F HN 0.218 nan 8.300 nan 0.000 0.444 10 T N 1.441 116.150 114.554 0.258 0.000 2.879 10 T HA 0.551 4.900 4.350 -0.001 0.000 0.290 10 T C -0.856 174.031 174.700 0.311 0.000 0.993 10 T CA -0.867 61.370 62.100 0.230 0.000 0.975 10 T CB 1.620 70.552 68.868 0.107 0.000 0.981 10 T HN 0.448 nan 8.240 nan 0.000 0.439 11 S N 1.955 117.874 115.700 0.364 0.000 2.473 11 S HA 0.714 5.184 4.470 -0.001 0.000 0.307 11 S C -0.564 174.170 174.600 0.224 0.000 1.094 11 S CA -0.746 57.691 58.200 0.394 0.000 1.070 11 S CB 1.508 65.010 63.200 0.503 0.000 1.019 11 S HN 0.530 nan 8.310 nan 0.000 0.480 12 V N 3.093 123.124 119.914 0.195 0.000 2.482 12 V HA 0.428 4.548 4.120 -0.001 0.000 0.295 12 V C 0.138 176.309 176.094 0.127 0.000 1.026 12 V CA -0.896 61.482 62.300 0.129 0.000 0.856 12 V CB 1.652 33.526 31.823 0.085 0.000 1.001 12 V HN 0.985 nan 8.190 nan 0.000 0.424 13 S N 5.014 120.791 115.700 0.128 0.000 2.565 13 S HA 0.553 5.023 4.470 -0.001 0.000 0.276 13 S C 0.089 174.736 174.600 0.079 0.000 1.326 13 S CA -0.700 57.571 58.200 0.118 0.000 1.045 13 S CB 0.539 63.827 63.200 0.147 0.000 0.918 13 S HN 0.861 nan 8.310 nan 0.000 0.505 14 R N 0.688 121.230 120.500 0.070 0.000 2.585 14 R HA 0.407 4.746 4.340 -0.001 0.000 0.278 14 R C -3.336 172.992 176.300 0.046 0.000 1.663 14 R CA -1.776 54.352 56.100 0.047 0.000 1.592 14 R CB 0.142 30.467 30.300 0.041 0.000 1.200 14 R HN 0.348 nan 8.270 nan 0.000 0.611 15 P HA 0.077 nan 4.420 nan 0.000 0.268 15 P C 0.943 178.264 177.300 0.035 0.000 1.205 15 P CA 0.971 64.099 63.100 0.048 0.000 0.771 15 P CB 1.123 32.857 31.700 0.057 0.000 0.858 16 G N 2.848 111.667 108.800 0.031 0.000 2.284 16 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.261 16 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.261 16 G C 0.740 175.654 174.900 0.023 0.000 0.997 16 G CA -0.006 45.109 45.100 0.025 0.000 0.621 16 G HN 0.551 nan 8.290 nan 0.000 0.534 17 R N 0.531 121.047 120.500 0.026 0.000 2.935 17 R HA 0.517 4.856 4.340 -0.001 0.000 0.354 17 R C 1.181 177.500 176.300 0.031 0.000 1.206 17 R CA 0.729 56.843 56.100 0.025 0.000 1.082 17 R CB 0.267 30.580 30.300 0.022 0.000 1.431 17 R HN 1.462 nan 8.270 nan 0.000 0.582 18 G N 0.880 109.699 108.800 0.032 0.000 2.681 18 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.220 18 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.220 18 G C -0.564 174.364 174.900 0.047 0.000 1.353 18 G CA -0.791 44.331 45.100 0.036 0.000 0.872 18 G HN 0.345 nan 8.290 nan 0.000 0.557 19 E N 1.336 121.568 120.200 0.054 0.000 2.392 19 E HA 0.448 4.798 4.350 -0.001 0.000 0.256 19 E C -1.872 174.782 176.600 0.090 0.000 1.145 19 E CA -0.754 55.687 56.400 0.067 0.000 0.929 19 E CB 0.399 30.137 29.700 0.063 0.000 0.998 19 E HN 0.369 nan 8.360 nan 0.000 0.442 20 P HA -0.003 nan 4.420 nan 0.000 0.266 20 P C -0.861 176.549 177.300 0.184 0.000 1.195 20 P CA -0.010 63.177 63.100 0.146 0.000 0.768 20 P CB 0.475 32.280 31.700 0.175 0.000 0.838 21 R N 3.142 123.742 120.500 0.167 0.000 2.484 21 R HA 0.228 4.568 4.340 -0.001 0.000 0.293 21 R C -1.216 175.260 176.300 0.293 0.000 1.023 21 R CA 0.379 56.586 56.100 0.179 0.000 1.037 21 R CB -1.062 29.305 30.300 0.112 0.000 0.951 21 R HN 0.382 nan 8.270 nan 0.000 0.418 22 F N 5.786 125.832 119.950 0.161 0.000 2.529 22 F HA 0.610 5.137 4.527 -0.001 0.000 0.320 22 F C -1.227 174.714 175.800 0.234 0.000 1.118 22 F CA -1.084 57.054 58.000 0.230 0.000 0.915 22 F CB 1.127 40.289 39.000 0.271 0.000 1.161 22 F HN 0.441 nan 8.300 nan 0.000 0.445 23 I N 5.425 125.701 120.570 -0.490 0.000 2.534 23 I HA 0.654 4.824 4.170 -0.001 0.000 0.288 23 I C -1.020 174.758 176.117 -0.565 0.000 1.077 23 I CA -0.736 60.324 61.300 -0.401 0.000 1.051 23 I CB 1.980 39.886 38.000 -0.156 0.000 1.234 23 I HN 0.798 nan 8.210 nan 0.000 0.425 24 A N 6.214 128.769 122.820 -0.440 0.000 2.365 24 A HA 0.933 5.253 4.320 -0.001 0.000 0.318 24 A C -0.907 176.537 177.584 -0.233 0.000 1.091 24 A CA -0.594 51.211 52.037 -0.386 0.000 0.763 24 A CB 1.727 20.601 19.000 -0.210 0.000 1.248 24 A HN 0.599 nan 8.150 nan 0.000 0.442 25 V N -0.561 119.207 119.914 -0.244 0.000 2.841 25 V HA 0.968 5.088 4.120 -0.001 0.000 0.310 25 V C 0.044 176.044 176.094 -0.157 0.000 1.090 25 V CA -0.110 62.078 62.300 -0.187 0.000 0.930 25 V CB 1.412 33.157 31.823 -0.130 0.000 1.014 25 V HN 1.488 nan 8.190 nan 0.000 0.425 26 G N 2.012 110.556 108.800 -0.427 0.000 2.452 26 G HA2 0.731 4.690 3.960 -0.001 0.000 0.324 26 G HA3 0.731 4.690 3.960 -0.001 0.000 0.324 26 G C -2.004 172.602 174.900 -0.491 0.000 1.214 26 G CA -0.718 43.957 45.100 -0.710 0.000 0.947 26 G HN 0.697 nan 8.290 nan 0.000 0.478 27 Y N 0.153 120.483 120.300 0.051 0.000 2.477 27 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 27 Y C -0.180 175.994 175.900 0.455 0.000 0.981 27 Y CA -0.756 57.547 58.100 0.340 0.000 1.033 27 Y CB 2.905 41.535 38.460 0.284 0.000 1.245 27 Y HN 0.382 nan 8.280 nan 0.000 0.455 28 V N 4.534 124.805 119.914 0.596 0.000 2.370 28 V HA 0.266 4.386 4.120 -0.001 0.000 0.283 28 V C -0.161 176.165 176.094 0.388 0.000 1.023 28 V CA -0.612 61.908 62.300 0.366 0.000 0.857 28 V CB 0.830 32.748 31.823 0.159 0.000 0.985 28 V HN 0.989 nan 8.190 nan 0.000 0.443 29 D N 3.517 124.109 120.400 0.319 0.000 3.771 29 D HA -0.238 4.402 4.640 -0.001 0.000 0.145 29 D C 0.465 176.952 176.300 0.312 0.000 0.892 29 D CA 1.831 55.993 54.000 0.270 0.000 1.080 29 D CB -0.320 40.654 40.800 0.291 0.000 0.498 29 D HN 0.714 nan 8.370 nan 0.000 0.499 30 D N 0.707 121.327 120.400 0.368 0.000 2.525 30 D HA 0.171 4.811 4.640 -0.001 0.000 0.229 30 D C -0.346 176.403 176.300 0.747 0.000 1.202 30 D CA 0.352 54.607 54.000 0.425 0.000 0.828 30 D CB 0.293 41.197 40.800 0.174 0.000 1.008 30 D HN 0.046 nan 8.370 nan 0.000 0.493 31 T N 0.882 115.863 114.554 0.711 0.000 2.791 31 T HA 0.168 4.517 4.350 -0.001 0.000 0.288 31 T C 0.032 174.972 174.700 0.400 0.000 0.999 31 T CA -0.548 61.880 62.100 0.547 0.000 0.952 31 T CB 2.416 71.573 68.868 0.481 0.000 0.938 31 T HN -0.045 nan 8.240 nan 0.000 0.444 32 Q N 2.498 122.316 119.800 0.029 0.000 2.311 32 Q HA 0.216 4.555 4.340 -0.001 0.000 0.272 32 Q C -0.057 175.868 176.000 -0.126 0.000 1.012 32 Q CA 0.018 55.533 55.803 -0.481 0.000 0.891 32 Q CB 0.300 28.656 28.738 -0.638 0.000 1.201 32 Q HN 0.828 nan 8.270 nan 0.000 0.391 33 F N 2.619 122.370 119.950 -0.333 0.000 2.778 33 F HA 0.291 4.817 4.527 -0.001 0.000 0.314 33 F C -0.343 175.292 175.800 -0.275 0.000 1.073 33 F CA -0.403 57.347 58.000 -0.416 0.000 1.218 33 F CB 0.235 38.850 39.000 -0.642 0.000 1.037 33 F HN 0.170 nan 8.300 nan 0.000 0.594 34 V N -0.318 119.121 119.914 -0.792 0.000 3.078 34 V HA 0.730 4.850 4.120 -0.001 0.000 0.311 34 V C -0.871 175.047 176.094 -0.295 0.000 1.138 34 V CA -1.128 60.928 62.300 -0.407 0.000 1.007 34 V CB 1.919 33.544 31.823 -0.329 0.000 1.045 34 V HN 0.539 nan 8.190 nan 0.000 0.432 35 R N 1.704 122.139 120.500 -0.108 0.000 2.668 35 R HA 0.677 5.016 4.340 -0.001 0.000 0.272 35 R C -2.690 173.654 176.300 0.074 0.000 1.019 35 R CA -0.516 55.538 56.100 -0.077 0.000 0.894 35 R CB 2.590 32.815 30.300 -0.125 0.000 1.228 35 R HN 0.868 nan 8.270 nan 0.000 0.460 36 F N 2.550 122.453 119.950 -0.079 0.000 2.547 36 F HA 0.407 4.934 4.527 -0.001 0.000 0.316 36 F C -1.443 174.327 175.800 -0.049 0.000 1.121 36 F CA -0.588 57.405 58.000 -0.011 0.000 0.911 36 F CB 1.937 40.994 39.000 0.096 0.000 1.179 36 F HN 0.592 nan 8.300 nan 0.000 0.443 37 D N 2.741 122.772 120.400 -0.616 0.000 2.593 37 D HA 0.174 4.813 4.640 -0.001 0.000 0.251 37 D C 0.581 176.507 176.300 -0.623 0.000 1.140 37 D CA -0.079 53.676 54.000 -0.410 0.000 0.855 37 D CB 2.143 42.798 40.800 -0.241 0.000 1.267 37 D HN 0.528 nan 8.370 nan 0.000 0.532 38 S N 2.639 118.219 115.700 -0.201 0.000 2.442 38 S HA -0.164 4.306 4.470 -0.001 0.000 0.236 38 S C 0.904 175.481 174.600 -0.038 0.000 1.007 38 S CA 0.963 59.177 58.200 0.024 0.000 0.965 38 S CB 0.041 63.463 63.200 0.369 0.000 0.773 38 S HN 0.392 nan 8.310 nan 0.000 0.504 39 D N 1.812 122.173 120.400 -0.066 0.000 2.348 39 D HA 0.430 5.069 4.640 -0.001 0.000 0.211 39 D C 0.913 177.159 176.300 -0.089 0.000 0.998 39 D CA 0.678 54.647 54.000 -0.051 0.000 0.873 39 D CB 0.054 40.840 40.800 -0.025 0.000 0.925 39 D HN 0.616 nan 8.370 nan 0.000 0.524 40 A N 0.290 123.016 122.820 -0.157 0.000 2.313 40 A HA 0.563 4.882 4.320 -0.001 0.000 0.261 40 A C 1.582 179.090 177.584 -0.126 0.000 1.090 40 A CA 0.278 52.226 52.037 -0.149 0.000 0.807 40 A CB 0.523 19.409 19.000 -0.190 0.000 1.055 40 A HN 0.123 nan 8.150 nan 0.000 0.492 41 A N 0.450 123.213 122.820 -0.095 0.000 1.898 41 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 41 A C 2.394 179.944 177.584 -0.057 0.000 1.181 41 A CA 2.403 54.401 52.037 -0.064 0.000 0.620 41 A CB -1.131 17.837 19.000 -0.053 0.000 0.819 41 A HN 1.640 nan 8.150 nan 0.000 0.442 42 S N -2.065 113.591 115.700 -0.073 0.000 2.428 42 S HA -0.112 4.358 4.470 -0.001 0.000 0.230 42 S C 0.837 175.439 174.600 0.003 0.000 1.014 42 S CA 1.070 59.246 58.200 -0.041 0.000 0.957 42 S CB -0.222 62.945 63.200 -0.055 0.000 0.784 42 S HN 0.528 nan 8.310 nan 0.000 0.499 43 Q N 0.384 120.169 119.800 -0.025 0.000 2.481 43 Q HA -0.132 4.208 4.340 -0.001 0.000 0.272 43 Q C -0.732 175.482 176.000 0.356 0.000 1.157 43 Q CA 0.952 56.828 55.803 0.121 0.000 0.935 43 Q CB -1.425 27.408 28.738 0.159 0.000 1.338 43 Q HN 0.680 nan 8.270 nan 0.000 0.494 44 R N -0.330 120.323 120.500 0.254 0.000 2.803 44 R HA 0.546 4.886 4.340 -0.001 0.000 0.276 44 R C 0.347 176.913 176.300 0.445 0.000 0.978 44 R CA -1.366 54.924 56.100 0.317 0.000 0.939 44 R CB 0.773 31.152 30.300 0.132 0.000 1.179 44 R HN 0.126 nan 8.270 nan 0.000 0.472 45 M N 1.826 121.708 119.600 0.470 0.000 2.252 45 M HA 0.018 4.498 4.480 -0.001 0.000 0.348 45 M C -0.462 176.021 176.300 0.306 0.000 1.334 45 M CA 1.279 56.842 55.300 0.439 0.000 1.071 45 M CB 0.228 33.075 32.600 0.413 0.000 1.763 45 M HN 0.360 nan 8.290 nan 0.000 0.452 46 E N 6.694 126.991 120.200 0.161 0.000 2.238 46 E HA 0.491 4.840 4.350 -0.001 0.000 0.267 46 E C -2.507 174.052 176.600 -0.067 0.000 0.887 46 E CA -2.142 54.193 56.400 -0.109 0.000 0.769 46 E CB 1.317 30.945 29.700 -0.120 0.000 1.187 46 E HN 0.464 nan 8.360 nan 0.000 0.416 47 P HA 0.122 nan 4.420 nan 0.000 0.271 47 P C -0.275 176.952 177.300 -0.120 0.000 1.218 47 P CA -0.138 62.933 63.100 -0.047 0.000 0.780 47 P CB 1.050 32.660 31.700 -0.151 0.000 0.901 48 R N 0.708 121.119 120.500 -0.147 0.000 2.538 48 R HA 0.498 4.838 4.340 -0.001 0.000 0.372 48 R C -0.426 175.741 176.300 -0.221 0.000 0.950 48 R CA 0.033 56.023 56.100 -0.184 0.000 1.168 48 R CB 0.618 30.798 30.300 -0.201 0.000 1.542 48 R HN 0.600 nan 8.270 nan 0.000 0.536 49 A N -0.003 122.617 122.820 -0.334 0.000 2.486 49 A HA 0.543 4.863 4.320 -0.001 0.000 0.300 49 A C -2.292 174.981 177.584 -0.518 0.000 1.048 49 A CA -1.407 50.330 52.037 -0.500 0.000 0.696 49 A CB 1.440 19.837 19.000 -1.005 0.000 1.278 49 A HN -0.050 nan 8.150 nan 0.000 0.405 50 P HA -0.129 nan 4.420 nan 0.000 0.218 50 P C 1.236 178.488 177.300 -0.081 0.000 1.149 50 P CA 1.364 64.387 63.100 -0.127 0.000 0.817 50 P CB -0.140 31.563 31.700 0.004 0.000 0.785 51 W N -0.820 120.492 121.300 0.020 0.000 2.699 51 W HA 0.104 4.764 4.660 -0.000 0.000 0.249 51 W C 1.282 177.813 176.519 0.020 0.000 1.280 51 W CA -0.215 57.138 57.345 0.013 0.000 1.345 51 W CB -1.396 28.057 29.460 -0.011 0.000 1.128 51 W HN -0.122 nan 8.180 nan 0.000 0.642 52 I N 1.568 121.967 120.570 -0.285 0.000 3.226 52 I HA -0.043 4.127 4.170 -0.001 0.000 0.277 52 I C 2.166 178.368 176.117 0.142 0.000 1.243 52 I CA 0.978 62.205 61.300 -0.121 0.000 1.459 52 I CB -0.251 37.596 38.000 -0.255 0.000 1.093 52 I HN -0.150 nan 8.210 nan 0.000 0.453 53 E N 0.277 120.540 120.200 0.107 0.000 2.204 53 E HA -0.279 4.071 4.350 -0.001 0.000 0.195 53 E C 1.868 178.597 176.600 0.215 0.000 0.990 53 E CA 1.233 57.736 56.400 0.171 0.000 0.821 53 E CB -0.124 29.599 29.700 0.038 0.000 0.750 53 E HN 0.689 nan 8.360 nan 0.000 0.477 54 Q N 0.928 120.826 119.800 0.163 0.000 2.436 54 Q HA -0.040 4.299 4.340 -0.001 0.000 0.209 54 Q C 0.065 176.160 176.000 0.159 0.000 0.965 54 Q CA 0.524 56.415 55.803 0.147 0.000 0.910 54 Q CB 0.039 28.848 28.738 0.117 0.000 0.980 54 Q HN 0.051 nan 8.270 nan 0.000 0.491 55 E N 1.904 122.194 120.200 0.151 0.000 2.384 55 E HA 0.143 4.493 4.350 -0.001 0.000 0.266 55 E C 0.288 177.034 176.600 0.244 0.000 1.012 55 E CA 0.530 56.948 56.400 0.031 0.000 0.901 55 E CB 0.859 30.224 29.700 -0.558 0.000 0.967 55 E HN 0.375 nan 8.360 nan 0.000 0.435 56 G N 3.004 111.928 108.800 0.207 0.000 2.588 56 G HA2 0.143 4.102 3.960 -0.001 0.000 0.278 56 G HA3 0.143 4.102 3.960 -0.001 0.000 0.278 56 G C -1.597 173.515 174.900 0.354 0.000 1.307 56 G CA -0.863 44.394 45.100 0.263 0.000 1.016 56 G HN 0.301 nan 8.290 nan 0.000 0.503 57 P HA -0.011 nan 4.420 nan 0.000 0.220 57 P C 1.369 178.815 177.300 0.243 0.000 1.148 57 P CA 0.938 64.221 63.100 0.304 0.000 0.803 57 P CB 0.312 32.131 31.700 0.198 0.000 0.782 58 E N -1.844 118.469 120.200 0.188 0.000 2.106 58 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 58 E C 1.814 178.470 176.600 0.093 0.000 0.984 58 E CA 0.883 57.362 56.400 0.132 0.000 0.806 58 E CB -0.976 28.800 29.700 0.126 0.000 0.750 58 E HN 0.283 nan 8.360 nan 0.000 0.458 59 Y N -0.588 119.695 120.300 -0.028 0.000 2.049 59 Y HA -0.300 4.250 4.550 -0.001 0.000 0.277 59 Y C 1.743 177.474 175.900 -0.281 0.000 1.143 59 Y CA 2.075 60.041 58.100 -0.223 0.000 1.115 59 Y CB -0.509 37.728 38.460 -0.371 0.000 0.975 59 Y HN 0.104 nan 8.280 nan 0.000 0.487 60 W N 0.746 122.185 121.300 0.231 0.000 2.355 60 W HA -0.202 4.457 4.660 -0.001 0.000 0.309 60 W C 2.270 178.800 176.519 0.018 0.000 1.206 60 W CA 1.087 58.505 57.345 0.121 0.000 1.284 60 W CB -0.523 29.038 29.460 0.168 0.000 1.145 60 W HN 0.093 nan 8.180 nan 0.000 0.502 61 D N -0.437 120.096 120.400 0.221 0.000 2.097 61 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 61 D C 2.391 178.699 176.300 0.013 0.000 0.989 61 D CA 1.851 55.918 54.000 0.113 0.000 0.827 61 D CB -1.183 39.675 40.800 0.097 0.000 0.966 61 D HN 0.227 nan 8.370 nan 0.000 0.456 62 G N 1.075 109.842 108.800 -0.053 0.000 2.418 62 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 62 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 62 G C 1.519 176.293 174.900 -0.210 0.000 1.158 62 G CA 0.527 45.546 45.100 -0.135 0.000 0.771 62 G HN 0.153 nan 8.290 nan 0.000 0.545 63 E N 0.460 120.474 120.200 -0.310 0.000 2.150 63 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 63 E C 2.749 179.262 176.600 -0.145 0.000 0.985 63 E CA 1.113 57.324 56.400 -0.316 0.000 0.814 63 E CB -0.725 28.682 29.700 -0.489 0.000 0.752 63 E HN 0.326 nan 8.360 nan 0.000 0.466 64 T N 1.374 115.905 114.554 -0.039 0.000 2.674 64 T HA -0.172 4.178 4.350 -0.001 0.000 0.265 64 T C 1.939 176.574 174.700 -0.109 0.000 1.039 64 T CA 1.439 63.528 62.100 -0.019 0.000 1.150 64 T CB -0.115 68.811 68.868 0.097 0.000 0.864 64 T HN 0.150 nan 8.240 nan 0.000 0.427 65 R N 1.086 121.536 120.500 -0.084 0.000 2.083 65 R HA -0.133 4.207 4.340 -0.001 0.000 0.237 65 R C 2.305 178.527 176.300 -0.129 0.000 1.137 65 R CA 1.704 57.744 56.100 -0.099 0.000 0.951 65 R CB -0.117 30.138 30.300 -0.075 0.000 0.851 65 R HN 0.319 nan 8.270 nan 0.000 0.434 66 K N -0.307 120.013 120.400 -0.132 0.000 2.097 66 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 66 K C 1.958 178.542 176.600 -0.027 0.000 1.049 66 K CA 1.202 57.429 56.287 -0.099 0.000 0.933 66 K CB -0.192 32.229 32.500 -0.131 0.000 0.717 66 K HN 0.043 nan 8.250 nan 0.000 0.442 67 V N 1.499 121.319 119.914 -0.157 0.000 2.548 67 V HA -0.218 3.901 4.120 -0.001 0.000 0.249 67 V C 1.707 177.611 176.094 -0.316 0.000 1.055 67 V CA 1.692 63.875 62.300 -0.195 0.000 1.065 67 V CB -0.150 31.541 31.823 -0.219 0.000 0.681 67 V HN 0.241 nan 8.190 nan 0.000 0.462 68 K N -0.082 120.085 120.400 -0.387 0.000 2.148 68 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 68 K C 2.198 178.615 176.600 -0.305 0.000 1.050 68 K CA 1.259 57.313 56.287 -0.389 0.000 0.942 68 K CB -0.328 32.015 32.500 -0.263 0.000 0.724 68 K HN 0.539 nan 8.250 nan 0.000 0.446 69 A N 0.829 123.520 122.820 -0.216 0.000 1.969 69 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 69 A C 1.583 178.985 177.584 -0.303 0.000 1.169 69 A CA 1.421 53.326 52.037 -0.220 0.000 0.635 69 A CB -0.601 18.282 19.000 -0.196 0.000 0.810 69 A HN 0.268 nan 8.150 nan 0.000 0.445 70 H N -0.820 117.996 119.070 -0.422 0.000 2.357 70 H HA -0.066 4.489 4.556 -0.001 0.000 0.301 70 H C 2.638 177.486 175.328 -0.799 0.000 1.082 70 H CA 1.606 57.316 56.048 -0.563 0.000 1.342 70 H CB -0.249 29.169 29.762 -0.574 0.000 1.389 70 H HN 0.511 nan 8.280 nan 0.000 0.511 71 S N -0.068 115.047 115.700 -0.975 0.000 2.365 71 S HA -0.228 4.241 4.470 -0.001 0.000 0.225 71 S C 2.022 176.337 174.600 -0.474 0.000 1.039 71 S CA 1.388 58.844 58.200 -1.241 0.000 1.033 71 S CB -0.044 62.459 63.200 -1.161 0.000 0.887 71 S HN 0.363 nan 8.310 nan 0.000 0.447 72 Q N 0.443 120.046 119.800 -0.329 0.000 2.079 72 Q HA -0.042 4.298 4.340 -0.001 0.000 0.200 72 Q C 2.434 178.372 176.000 -0.103 0.000 0.974 72 Q CA 1.793 57.495 55.803 -0.169 0.000 0.840 72 Q CB -1.528 27.122 28.738 -0.147 0.000 0.898 72 Q HN 0.586 nan 8.270 nan 0.000 0.430 73 T N 0.552 115.030 114.554 -0.127 0.000 2.720 73 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 73 T C 1.657 176.443 174.700 0.144 0.000 1.037 73 T CA 1.342 63.425 62.100 -0.027 0.000 1.144 73 T CB -0.305 68.515 68.868 -0.080 0.000 0.864 73 T HN 0.480 nan 8.240 nan 0.000 0.444 74 H N 0.456 119.523 119.070 -0.004 0.000 2.389 74 H HA 0.057 4.613 4.556 -0.001 0.000 0.299 74 H C 2.727 178.092 175.328 0.063 0.000 1.081 74 H CA 0.703 56.807 56.048 0.093 0.000 1.345 74 H CB 0.160 30.007 29.762 0.142 0.000 1.393 74 H HN 0.233 nan 8.280 nan 0.000 0.520 75 R N 0.209 120.791 120.500 0.136 0.000 2.083 75 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 75 R C 2.417 178.739 176.300 0.037 0.000 1.137 75 R CA 1.364 57.507 56.100 0.073 0.000 0.951 75 R CB -0.278 30.037 30.300 0.025 0.000 0.851 75 R HN 0.105 nan 8.270 nan 0.000 0.434 76 V N 1.363 121.284 119.914 0.013 0.000 2.427 76 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 76 V C 1.517 177.577 176.094 -0.057 0.000 1.051 76 V CA 1.793 64.077 62.300 -0.027 0.000 1.048 76 V CB -0.427 31.374 31.823 -0.036 0.000 0.666 76 V HN 0.247 nan 8.190 nan 0.000 0.456 77 D N 0.273 120.661 120.400 -0.020 0.000 2.097 77 D HA -0.143 4.497 4.640 -0.001 0.000 0.195 77 D C 2.133 178.353 176.300 -0.133 0.000 0.989 77 D CA 1.217 55.173 54.000 -0.074 0.000 0.827 77 D CB -0.343 40.491 40.800 0.056 0.000 0.966 77 D HN 0.319 nan 8.370 nan 0.000 0.456 78 L N 0.451 121.658 121.223 -0.027 0.000 2.043 78 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 78 L C 2.529 179.357 176.870 -0.070 0.000 1.075 78 L CA 1.655 56.497 54.840 0.004 0.000 0.752 78 L CB -0.659 41.463 42.059 0.104 0.000 0.891 78 L HN 0.110 nan 8.230 nan 0.000 0.432 79 G N -1.309 107.443 108.800 -0.081 0.000 2.402 79 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 79 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 79 G C 1.567 176.343 174.900 -0.207 0.000 1.162 79 G CA 1.145 46.182 45.100 -0.104 0.000 0.777 79 G HN 0.321 nan 8.290 nan 0.000 0.539 80 T N 1.518 115.890 114.554 -0.303 0.000 2.708 80 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 80 T C 2.437 176.682 174.700 -0.758 0.000 1.037 80 T CA 0.962 62.731 62.100 -0.551 0.000 1.146 80 T CB -0.230 68.280 68.868 -0.596 0.000 0.865 80 T HN 0.134 nan 8.240 nan 0.000 0.435 81 L N 1.085 121.928 121.223 -0.632 0.000 2.093 81 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 81 L C 2.817 179.451 176.870 -0.393 0.000 1.085 81 L CA 1.310 55.736 54.840 -0.690 0.000 0.755 81 L CB -0.500 40.867 42.059 -1.154 0.000 0.904 81 L HN 0.316 nan 8.230 nan 0.000 0.435 82 R N 0.065 120.404 120.500 -0.268 0.000 2.189 82 R HA -0.018 4.321 4.340 -0.001 0.000 0.218 82 R C 2.120 178.385 176.300 -0.059 0.000 1.074 82 R CA 1.098 57.133 56.100 -0.108 0.000 0.991 82 R CB -0.860 29.378 30.300 -0.103 0.000 0.883 82 R HN 0.201 nan 8.270 nan 0.000 0.457 83 G N 0.856 109.578 108.800 -0.130 0.000 2.433 83 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.216 83 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.216 83 G C 0.815 175.730 174.900 0.025 0.000 1.186 83 G CA 0.473 45.529 45.100 -0.074 0.000 0.779 83 G HN 0.230 nan 8.290 nan 0.000 0.543 84 Y N -0.064 120.112 120.300 -0.206 0.000 2.207 84 Y HA -0.050 4.500 4.550 -0.001 0.000 0.287 84 Y C 1.978 177.648 175.900 -0.383 0.000 1.156 84 Y CA 0.195 58.089 58.100 -0.343 0.000 1.182 84 Y CB -0.734 37.406 38.460 -0.534 0.000 0.979 84 Y HN 0.318 nan 8.280 nan 0.000 0.521 85 Y N -0.290 120.081 120.300 0.118 0.000 2.571 85 Y HA 0.177 4.726 4.550 -0.001 0.000 0.275 85 Y C 0.257 176.199 175.900 0.070 0.000 1.179 85 Y CA -0.861 57.299 58.100 0.100 0.000 1.242 85 Y CB -1.019 37.529 38.460 0.146 0.000 1.126 85 Y HN 0.116 nan 8.280 nan 0.000 0.524 86 N N 1.216 120.003 118.700 0.145 0.000 2.688 86 N HA -0.245 4.495 4.740 -0.001 0.000 0.258 86 N C -0.715 174.857 175.510 0.104 0.000 1.016 86 N CA 0.366 53.474 53.050 0.097 0.000 0.747 86 N CB -0.784 37.751 38.487 0.079 0.000 0.895 86 N HN 0.513 nan 8.380 nan 0.000 0.543 87 Q N -0.068 119.791 119.800 0.098 0.000 2.248 87 Q HA 0.578 4.917 4.340 -0.001 0.000 0.263 87 Q C 0.284 176.337 176.000 0.088 0.000 1.007 87 Q CA -0.864 55.000 55.803 0.102 0.000 0.877 87 Q CB 1.465 30.245 28.738 0.071 0.000 1.315 87 Q HN 0.391 nan 8.270 nan 0.000 0.454 88 S N -0.610 115.162 115.700 0.119 0.000 2.655 88 S HA 0.086 4.556 4.470 -0.001 0.000 0.265 88 S C 0.690 175.356 174.600 0.111 0.000 1.240 88 S CA -0.447 57.811 58.200 0.096 0.000 0.986 88 S CB 1.202 64.452 63.200 0.084 0.000 0.985 88 S HN 0.817 nan 8.310 nan 0.000 0.562 89 E N 0.090 120.338 120.200 0.080 0.000 2.427 89 E HA 0.035 4.384 4.350 -0.001 0.000 0.196 89 E C 1.803 178.453 176.600 0.084 0.000 1.028 89 E CA 0.645 57.089 56.400 0.075 0.000 0.864 89 E CB -0.357 29.372 29.700 0.048 0.000 0.813 89 E HN 0.774 nan 8.360 nan 0.000 0.514 90 A N 0.689 123.559 122.820 0.083 0.000 1.898 90 A HA 0.158 4.477 4.320 -0.001 0.000 0.214 90 A C 1.441 179.059 177.584 0.056 0.000 1.183 90 A CA 0.944 53.018 52.037 0.061 0.000 0.622 90 A CB -0.433 18.595 19.000 0.047 0.000 0.824 90 A HN 0.274 nan 8.150 nan 0.000 0.444 91 G N -0.824 108.020 108.800 0.073 0.000 2.504 91 G HA2 0.419 4.378 3.960 -0.001 0.000 0.288 91 G HA3 0.419 4.378 3.960 -0.001 0.000 0.288 91 G C -0.174 174.675 174.900 -0.086 0.000 1.182 91 G CA 0.225 45.307 45.100 -0.030 0.000 0.894 91 G HN 0.237 nan 8.290 nan 0.000 0.521 92 S N 0.137 115.718 115.700 -0.199 0.000 2.499 92 S HA 0.374 4.844 4.470 -0.001 0.000 0.275 92 S C -0.265 174.108 174.600 -0.378 0.000 1.257 92 S CA -0.626 57.480 58.200 -0.157 0.000 1.050 92 S CB -0.187 62.953 63.200 -0.100 0.000 0.937 92 S HN 0.539 nan 8.310 nan 0.000 0.490 93 H N 2.190 121.270 119.070 0.017 0.000 2.771 93 H HA 0.466 5.021 4.556 -0.001 0.000 0.367 93 H C -0.553 174.769 175.328 -0.010 0.000 1.172 93 H CA -0.674 55.352 56.048 -0.037 0.000 1.186 93 H CB 1.914 31.687 29.762 0.019 0.000 1.790 93 H HN 0.451 nan 8.280 nan 0.000 0.556 94 T N 2.039 116.613 114.554 0.033 0.000 2.841 94 T HA 0.336 4.686 4.350 -0.001 0.000 0.285 94 T C 0.010 174.744 174.700 0.057 0.000 0.991 94 T CA -0.794 61.326 62.100 0.033 0.000 0.966 94 T CB 1.260 70.114 68.868 -0.024 0.000 0.962 94 T HN 0.466 nan 8.240 nan 0.000 0.438 95 V N 1.944 121.905 119.914 0.078 0.000 2.547 95 V HA 0.771 4.890 4.120 -0.001 0.000 0.299 95 V C -0.831 175.194 176.094 -0.115 0.000 1.040 95 V CA -0.777 61.495 62.300 -0.047 0.000 0.913 95 V CB 1.689 33.411 31.823 -0.167 0.000 0.992 95 V HN 0.867 nan 8.190 nan 0.000 0.449 96 Q N 2.772 122.451 119.800 -0.202 0.000 2.397 96 Q HA 0.685 5.024 4.340 -0.001 0.000 0.275 96 Q C -0.985 174.949 176.000 -0.110 0.000 1.090 96 Q CA -0.759 55.019 55.803 -0.040 0.000 0.809 96 Q CB 3.164 31.941 28.738 0.066 0.000 1.362 96 Q HN 0.879 nan 8.270 nan 0.000 0.431 97 R N 2.276 122.906 120.500 0.217 0.000 2.651 97 R HA 0.604 4.943 4.340 -0.001 0.000 0.278 97 R C -1.851 174.724 176.300 0.459 0.000 1.010 97 R CA -0.566 55.766 56.100 0.386 0.000 0.896 97 R CB 1.746 32.388 30.300 0.571 0.000 1.211 97 R HN 0.630 nan 8.270 nan 0.000 0.456 98 M N 5.121 124.953 119.600 0.387 0.000 2.324 98 M HA 0.342 4.822 4.480 -0.001 0.000 0.288 98 M C -2.090 174.376 176.300 0.277 0.000 1.097 98 M CA -0.598 54.757 55.300 0.093 0.000 0.928 98 M CB 1.842 34.372 32.600 -0.117 0.000 1.648 98 M HN 0.738 nan 8.290 nan 0.000 0.460 99 Y N 1.747 122.170 120.300 0.204 0.000 2.644 99 Y HA 0.980 5.530 4.550 -0.001 0.000 0.338 99 Y C -0.309 175.706 175.900 0.191 0.000 1.119 99 Y CA -0.498 57.717 58.100 0.191 0.000 1.060 99 Y CB 1.104 39.497 38.460 -0.111 0.000 1.294 99 Y HN 0.931 nan 8.280 nan 0.000 0.472 100 G N -0.880 108.053 108.800 0.222 0.000 2.333 100 G HA2 0.453 4.413 3.960 -0.001 0.000 0.288 100 G HA3 0.453 4.413 3.960 -0.001 0.000 0.288 100 G C -1.706 172.806 174.900 -0.647 0.000 1.286 100 G CA -0.444 44.666 45.100 0.016 0.000 0.865 100 G HN 1.694 nan 8.290 nan 0.000 0.506 101 c N -0.771 117.607 118.600 -0.370 0.000 2.888 101 c HA 0.876 5.446 4.570 -0.001 0.000 0.308 101 c C -1.325 172.724 174.090 -0.069 0.000 1.213 101 c CA -1.202 54.953 56.329 -0.291 0.000 1.461 101 c CB 1.654 44.128 42.510 -0.060 0.000 1.934 101 c HN 0.746 nan 8.230 nan 0.000 0.474 102 D N 1.525 121.894 120.400 -0.053 0.000 2.185 102 D HA 0.601 5.241 4.640 -0.001 0.000 0.247 102 D C -0.002 176.241 176.300 -0.096 0.000 1.027 102 D CA -0.071 53.931 54.000 0.002 0.000 0.861 102 D CB 2.151 42.976 40.800 0.042 0.000 1.202 102 D HN 0.900 nan 8.370 nan 0.000 0.453 103 V N -1.143 118.752 119.914 -0.032 0.000 2.667 103 V HA 0.914 5.034 4.120 -0.001 0.000 0.308 103 V C 0.699 176.808 176.094 0.025 0.000 1.048 103 V CA -0.674 61.620 62.300 -0.009 0.000 0.928 103 V CB 1.412 33.241 31.823 0.011 0.000 1.004 103 V HN 0.496 nan 8.190 nan 0.000 0.444 104 G N 1.668 110.500 108.800 0.054 0.000 2.508 104 G HA2 0.354 4.314 3.960 -0.001 0.000 0.278 104 G HA3 0.354 4.314 3.960 -0.001 0.000 0.278 104 G C 0.834 175.838 174.900 0.173 0.000 1.389 104 G CA 0.143 45.283 45.100 0.066 0.000 1.050 104 G HN 0.898 nan 8.290 nan 0.000 0.522 105 S N 0.335 116.112 115.700 0.129 0.000 2.399 105 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 105 S C 1.958 176.653 174.600 0.157 0.000 1.022 105 S CA 1.725 60.019 58.200 0.155 0.000 0.983 105 S CB -0.256 62.980 63.200 0.059 0.000 0.803 105 S HN 0.770 nan 8.310 nan 0.000 0.480 106 D N -1.015 119.461 120.400 0.126 0.000 2.378 106 D HA -0.137 4.503 4.640 -0.001 0.000 0.227 106 D C -0.007 176.417 176.300 0.207 0.000 1.012 106 D CA 0.115 54.167 54.000 0.086 0.000 0.905 106 D CB -0.527 40.311 40.800 0.063 0.000 0.895 106 D HN 0.401 nan 8.370 nan 0.000 0.532 107 W N 0.720 122.042 121.300 0.036 0.000 3.904 107 W HA -0.260 4.399 4.660 -0.001 0.000 0.312 107 W C -0.076 176.466 176.519 0.039 0.000 1.159 107 W CA -0.295 57.077 57.345 0.045 0.000 0.704 107 W CB -2.438 27.039 29.460 0.028 0.000 2.209 107 W HN 0.109 nan 8.180 nan 0.000 1.468 108 R N -0.055 120.582 120.500 0.228 0.000 2.532 108 R HA 0.421 4.761 4.340 -0.001 0.000 0.272 108 R C 0.420 176.820 176.300 0.166 0.000 1.032 108 R CA -1.167 55.039 56.100 0.177 0.000 1.089 108 R CB 0.362 30.746 30.300 0.141 0.000 1.098 108 R HN -0.152 nan 8.270 nan 0.000 0.526 109 F N 2.017 121.987 119.950 0.035 0.000 2.604 109 F HA -0.172 4.355 4.527 -0.000 0.000 0.390 109 F C 0.607 176.423 175.800 0.026 0.000 1.053 109 F CA 0.432 58.440 58.000 0.013 0.000 1.256 109 F CB 0.437 39.432 39.000 -0.008 0.000 0.996 109 F HN 0.393 nan 8.300 nan 0.000 0.564 110 L N 5.971 126.714 121.223 -0.799 0.000 2.614 110 L HA 0.405 4.745 4.340 -0.001 0.000 0.185 110 L C 0.031 176.349 176.870 -0.919 0.000 1.098 110 L CA 0.888 55.367 54.840 -0.601 0.000 0.852 110 L CB -0.252 41.647 42.059 -0.267 0.000 1.213 110 L HN 0.737 nan 8.230 nan 0.000 0.491 111 R N -1.160 118.750 120.500 -0.982 0.000 2.734 111 R HA 0.692 5.031 4.340 -0.001 0.000 0.271 111 R C -0.986 175.116 176.300 -0.330 0.000 1.021 111 R CA -0.518 55.233 56.100 -0.582 0.000 0.893 111 R CB 0.923 31.172 30.300 -0.084 0.000 1.244 111 R HN 0.130 nan 8.270 nan 0.000 0.464 112 G N 0.627 109.464 108.800 0.061 0.000 2.619 112 G HA2 0.727 4.687 3.960 -0.001 0.000 0.296 112 G HA3 0.727 4.687 3.960 -0.001 0.000 0.296 112 G C -1.782 173.134 174.900 0.026 0.000 1.334 112 G CA -0.884 44.182 45.100 -0.057 0.000 0.934 112 G HN 0.591 nan 8.290 nan 0.000 0.476 113 Y N -1.625 118.784 120.300 0.183 0.000 2.609 113 Y HA 0.802 5.352 4.550 -0.001 0.000 0.336 113 Y C -0.808 175.281 175.900 0.316 0.000 1.129 113 Y CA -1.477 56.731 58.100 0.181 0.000 1.040 113 Y CB 1.787 40.333 38.460 0.143 0.000 1.310 113 Y HN 0.808 nan 8.280 nan 0.000 0.460 114 H N 0.793 120.096 119.070 0.388 0.000 3.235 114 H HA 0.420 4.976 4.556 -0.001 0.000 0.324 114 H C -1.922 173.739 175.328 0.554 0.000 1.059 114 H CA -0.438 55.901 56.048 0.486 0.000 1.497 114 H CB 1.283 31.301 29.762 0.426 0.000 1.986 114 H HN 0.881 nan 8.280 nan 0.000 0.444 115 Q N 3.366 123.674 119.800 0.846 0.000 2.372 115 Q HA 0.342 4.682 4.340 -0.001 0.000 0.273 115 Q C -1.872 174.546 176.000 0.697 0.000 1.078 115 Q CA -0.929 55.255 55.803 0.635 0.000 0.806 115 Q CB 3.188 32.180 28.738 0.423 0.000 1.332 115 Q HN 0.508 nan 8.270 nan 0.000 0.435 116 Y N 0.364 120.959 120.300 0.492 0.000 2.457 116 Y HA 0.757 5.306 4.550 -0.001 0.000 0.343 116 Y C -1.521 174.612 175.900 0.389 0.000 0.994 116 Y CA -0.594 57.784 58.100 0.463 0.000 1.031 116 Y CB 1.783 40.555 38.460 0.520 0.000 1.246 116 Y HN 0.699 nan 8.280 nan 0.000 0.449 117 A N 4.282 127.210 122.820 0.180 0.000 2.435 117 A HA 0.670 4.989 4.320 -0.001 0.000 0.304 117 A C -2.553 175.146 177.584 0.192 0.000 1.064 117 A CA -0.601 51.581 52.037 0.242 0.000 0.727 117 A CB 1.146 20.240 19.000 0.158 0.000 1.284 117 A HN 0.679 nan 8.150 nan 0.000 0.415 118 Y N 1.208 121.574 120.300 0.111 0.000 2.331 118 Y HA 0.440 4.990 4.550 -0.001 0.000 0.334 118 Y C -0.271 175.641 175.900 0.021 0.000 0.960 118 Y CA -0.884 57.233 58.100 0.028 0.000 1.130 118 Y CB 1.168 39.627 38.460 -0.001 0.000 1.164 118 Y HN 0.883 nan 8.280 nan 0.000 0.458 119 D N 4.506 124.657 120.400 -0.416 0.000 2.708 119 D HA -0.182 4.458 4.640 -0.001 0.000 0.236 119 D C 1.104 177.321 176.300 -0.139 0.000 1.146 119 D CA 1.933 55.731 54.000 -0.336 0.000 0.662 119 D CB -1.176 39.342 40.800 -0.470 0.000 1.059 119 D HN 1.287 nan 8.370 nan 0.000 0.428 120 G N -0.651 108.115 108.800 -0.057 0.000 2.153 120 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.252 120 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.252 120 G C 0.264 175.180 174.900 0.026 0.000 0.994 120 G CA 0.824 45.921 45.100 -0.004 0.000 0.698 120 G HN 0.511 nan 8.290 nan 0.000 0.521 121 K N 0.211 120.641 120.400 0.050 0.000 2.316 121 K HA 0.415 4.735 4.320 -0.001 0.000 0.251 121 K C -0.622 176.080 176.600 0.170 0.000 0.934 121 K CA -1.054 55.285 56.287 0.086 0.000 0.802 121 K CB 1.116 33.651 32.500 0.059 0.000 1.171 121 K HN 0.037 nan 8.250 nan 0.000 0.426 122 D N 1.969 122.473 120.400 0.172 0.000 2.586 122 D HA -0.126 4.513 4.640 -0.001 0.000 0.234 122 D C -0.049 176.432 176.300 0.303 0.000 1.132 122 D CA 0.873 55.008 54.000 0.226 0.000 0.860 122 D CB 0.397 41.296 40.800 0.165 0.000 1.159 122 D HN 0.480 nan 8.370 nan 0.000 0.490 123 Y N 3.189 123.635 120.300 0.243 0.000 2.583 123 Y HA 0.378 4.927 4.550 -0.000 0.000 0.270 123 Y C 0.195 176.200 175.900 0.175 0.000 1.113 123 Y CA 0.075 58.320 58.100 0.242 0.000 1.307 123 Y CB 0.654 39.328 38.460 0.357 0.000 1.369 123 Y HN 0.418 nan 8.280 nan 0.000 0.506 124 I N 0.774 121.512 120.570 0.280 0.000 2.827 124 I HA 0.665 4.835 4.170 -0.001 0.000 0.298 124 I C -1.809 174.588 176.117 0.466 0.000 1.235 124 I CA -1.064 60.351 61.300 0.192 0.000 1.021 124 I CB 2.097 40.043 38.000 -0.091 0.000 1.259 124 I HN 0.164 nan 8.210 nan 0.000 0.427 125 A N 6.172 129.277 122.820 0.474 0.000 2.486 125 A HA 0.660 4.980 4.320 -0.001 0.000 0.300 125 A C -1.708 176.059 177.584 0.305 0.000 1.048 125 A CA -0.513 51.788 52.037 0.440 0.000 0.696 125 A CB 1.687 20.852 19.000 0.275 0.000 1.278 125 A HN 0.634 nan 8.150 nan 0.000 0.405 126 L N 1.779 122.984 121.223 -0.030 0.000 2.380 126 L HA 0.387 4.727 4.340 -0.001 0.000 0.273 126 L C 0.428 177.173 176.870 -0.208 0.000 1.138 126 L CA 0.379 54.859 54.840 -0.600 0.000 0.832 126 L CB 0.342 41.914 42.059 -0.812 0.000 1.124 126 L HN 0.732 nan 8.230 nan 0.000 0.454 127 K N 3.118 123.390 120.400 -0.213 0.000 2.118 127 K HA 0.115 4.434 4.320 -0.001 0.000 0.240 127 K C 0.754 177.330 176.600 -0.040 0.000 1.035 127 K CA -0.434 55.813 56.287 -0.067 0.000 0.899 127 K CB 0.528 33.005 32.500 -0.039 0.000 1.085 127 K HN 0.651 nan 8.250 nan 0.000 0.498 128 E N 1.092 121.301 120.200 0.016 0.000 2.204 128 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 128 E C 0.775 177.413 176.600 0.063 0.000 0.989 128 E CA 1.430 57.863 56.400 0.056 0.000 0.824 128 E CB 0.069 29.803 29.700 0.056 0.000 0.756 128 E HN 0.533 nan 8.360 nan 0.000 0.477 129 D N -0.324 120.090 120.400 0.024 0.000 2.371 129 D HA -0.131 4.509 4.640 -0.001 0.000 0.221 129 D C 1.128 177.425 176.300 -0.006 0.000 0.986 129 D CA 0.305 54.318 54.000 0.021 0.000 0.899 129 D CB -0.281 40.525 40.800 0.011 0.000 0.902 129 D HN 0.209 nan 8.370 nan 0.000 0.530 130 L N -2.004 119.195 121.223 -0.041 0.000 4.813 130 L HA -0.339 4.001 4.340 -0.001 0.000 0.434 130 L C 1.387 178.198 176.870 -0.099 0.000 1.106 130 L CA 0.918 55.709 54.840 -0.081 0.000 0.991 130 L CB -1.343 40.694 42.059 -0.035 0.000 2.005 130 L HN 0.218 nan 8.230 nan 0.000 0.817 131 R N -0.700 119.752 120.500 -0.080 0.000 2.342 131 R HA 0.186 4.526 4.340 -0.001 0.000 0.204 131 R C 0.829 177.146 176.300 0.029 0.000 0.882 131 R CA 0.828 56.929 56.100 0.000 0.000 1.041 131 R CB 0.911 31.228 30.300 0.028 0.000 1.188 131 R HN 0.456 nan 8.270 nan 0.000 0.598 132 S N -0.821 114.838 115.700 -0.069 0.000 2.648 132 S HA 0.578 5.048 4.470 -0.001 0.000 0.305 132 S C -1.149 173.364 174.600 -0.144 0.000 1.094 132 S CA -0.850 57.367 58.200 0.027 0.000 0.983 132 S CB 1.501 64.745 63.200 0.073 0.000 1.101 132 S HN 0.144 nan 8.310 nan 0.000 0.514 133 W N 0.041 121.382 121.300 0.069 0.000 2.844 133 W HA 0.548 5.208 4.660 -0.000 0.000 0.340 133 W C -0.640 175.889 176.519 0.017 0.000 1.093 133 W CA -0.580 56.801 57.345 0.061 0.000 1.212 133 W CB 2.045 31.537 29.460 0.055 0.000 1.422 133 W HN 0.566 nan 8.180 nan 0.000 0.515 134 T N 2.641 117.348 114.554 0.254 0.000 2.801 134 T HA 0.595 4.945 4.350 -0.001 0.000 0.306 134 T C -0.060 174.696 174.700 0.093 0.000 1.020 134 T CA -0.404 61.776 62.100 0.134 0.000 0.948 134 T CB 0.384 69.315 68.868 0.106 0.000 0.962 134 T HN 0.479 nan 8.240 nan 0.000 0.465 135 A N 2.368 125.186 122.820 -0.004 0.000 2.309 135 A HA 0.732 5.052 4.320 -0.001 0.000 0.298 135 A C 1.417 178.942 177.584 -0.098 0.000 1.165 135 A CA -0.506 51.451 52.037 -0.134 0.000 0.821 135 A CB 0.386 19.249 19.000 -0.228 0.000 1.102 135 A HN 0.924 nan 8.150 nan 0.000 0.500 136 A N 2.082 124.830 122.820 -0.121 0.000 1.968 136 A HA 0.277 4.597 4.320 -0.001 0.000 0.217 136 A C 0.758 178.327 177.584 -0.025 0.000 1.169 136 A CA 1.885 53.903 52.037 -0.031 0.000 0.638 136 A CB -0.371 18.647 19.000 0.030 0.000 0.812 136 A HN 0.952 nan 8.150 nan 0.000 0.446 137 D N -4.482 115.873 120.400 -0.075 0.000 3.057 137 D HA 0.295 4.934 4.640 -0.001 0.000 0.328 137 D C 0.579 176.803 176.300 -0.126 0.000 1.317 137 D CA -0.608 53.367 54.000 -0.043 0.000 0.973 137 D CB -0.242 40.595 40.800 0.062 0.000 1.424 137 D HN -0.173 nan 8.370 nan 0.000 0.569 138 M N -0.095 119.437 119.600 -0.114 0.000 2.236 138 M HA 0.171 4.651 4.480 -0.001 0.000 0.266 138 M C 2.075 178.199 176.300 -0.293 0.000 1.070 138 M CA 1.653 56.846 55.300 -0.178 0.000 1.137 138 M CB -1.411 31.107 32.600 -0.136 0.000 1.378 138 M HN 0.655 nan 8.290 nan 0.000 0.426 139 A N 0.523 123.144 122.820 -0.332 0.000 1.908 139 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 139 A C 2.402 179.754 177.584 -0.386 0.000 1.181 139 A CA 2.241 53.984 52.037 -0.489 0.000 0.627 139 A CB -0.938 17.772 19.000 -0.484 0.000 0.818 139 A HN 0.473 nan 8.150 nan 0.000 0.445 140 A N -1.357 121.182 122.820 -0.469 0.000 2.015 140 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 140 A C 2.065 179.286 177.584 -0.605 0.000 1.163 140 A CA 1.442 52.980 52.037 -0.832 0.000 0.646 140 A CB -0.427 17.933 19.000 -1.066 0.000 0.806 140 A HN 0.542 nan 8.150 nan 0.000 0.448 141 Q N -0.250 119.265 119.800 -0.475 0.000 2.135 141 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 141 Q C 2.364 177.912 176.000 -0.753 0.000 0.981 141 Q CA 2.157 57.636 55.803 -0.541 0.000 0.856 141 Q CB -0.757 27.764 28.738 -0.362 0.000 0.902 141 Q HN 0.908 nan 8.270 nan 0.000 0.425 142 T N -2.420 111.829 114.554 -0.508 0.000 2.821 142 T HA -0.079 4.271 4.350 -0.001 0.000 0.267 142 T C 1.936 176.405 174.700 -0.385 0.000 1.046 142 T CA 1.618 63.505 62.100 -0.354 0.000 1.139 142 T CB -0.417 68.273 68.868 -0.297 0.000 0.871 142 T HN 0.101 nan 8.240 nan 0.000 0.454 143 T N 1.872 116.120 114.554 -0.510 0.000 2.708 143 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 143 T C 1.863 176.000 174.700 -0.938 0.000 1.037 143 T CA 1.541 63.161 62.100 -0.801 0.000 1.146 143 T CB -0.326 68.001 68.868 -0.902 0.000 0.865 143 T HN 0.578 nan 8.240 nan 0.000 0.435 144 K N 0.591 120.544 120.400 -0.744 0.000 2.074 144 K HA -0.238 4.082 4.320 -0.001 0.000 0.209 144 K C 2.012 178.451 176.600 -0.269 0.000 1.048 144 K CA 1.817 57.795 56.287 -0.514 0.000 0.926 144 K CB -0.283 31.996 32.500 -0.369 0.000 0.713 144 K HN 0.598 nan 8.250 nan 0.000 0.444 145 H N -0.044 118.914 119.070 -0.186 0.000 2.321 145 H HA -0.053 4.502 4.556 -0.001 0.000 0.300 145 H C 2.102 177.390 175.328 -0.066 0.000 1.087 145 H CA 1.627 57.617 56.048 -0.096 0.000 1.319 145 H CB 0.114 29.818 29.762 -0.096 0.000 1.379 145 H HN 0.215 nan 8.280 nan 0.000 0.501 146 K N 0.085 120.478 120.400 -0.012 0.000 2.063 146 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 146 K C 1.501 178.222 176.600 0.202 0.000 1.048 146 K CA 1.367 57.684 56.287 0.049 0.000 0.928 146 K CB -0.026 32.474 32.500 0.000 0.000 0.713 146 K HN 0.347 nan 8.250 nan 0.000 0.442 147 W N 1.419 122.580 121.300 -0.230 0.000 2.770 147 W HA 0.056 4.716 4.660 -0.001 0.000 0.256 147 W C 1.164 177.682 176.519 -0.002 0.000 1.291 147 W CA 0.169 57.352 57.345 -0.270 0.000 1.396 147 W CB -0.172 28.794 29.460 -0.823 0.000 1.114 147 W HN 0.160 nan 8.180 nan 0.000 0.637 148 E N 0.025 120.380 120.200 0.258 0.000 2.481 148 E HA 0.172 4.521 4.350 -0.001 0.000 0.195 148 E C 1.020 177.743 176.600 0.205 0.000 1.047 148 E CA -0.139 56.442 56.400 0.302 0.000 0.867 148 E CB 0.028 29.897 29.700 0.281 0.000 0.858 148 E HN -0.057 nan 8.360 nan 0.000 0.513 149 A N 1.998 124.919 122.820 0.169 0.000 2.531 149 A HA 0.055 4.375 4.320 -0.001 0.000 0.236 149 A C -1.641 176.022 177.584 0.132 0.000 1.062 149 A CA -0.970 51.143 52.037 0.126 0.000 0.760 149 A CB 0.133 19.197 19.000 0.107 0.000 0.995 149 A HN -0.058 nan 8.150 nan 0.000 0.501 150 P HA -0.175 nan 4.420 nan 0.000 0.217 150 P C 1.419 178.775 177.300 0.093 0.000 1.150 150 P CA 1.360 64.517 63.100 0.095 0.000 0.832 150 P CB -0.061 31.683 31.700 0.073 0.000 0.787 151 H N 0.035 119.121 119.070 0.027 0.000 2.319 151 H HA -0.093 4.462 4.556 -0.001 0.000 0.299 151 H C 1.700 177.033 175.328 0.008 0.000 1.092 151 H CA 1.665 57.720 56.048 0.011 0.000 1.302 151 H CB -0.450 29.313 29.762 0.002 0.000 1.373 151 H HN -0.133 nan 8.280 nan 0.000 0.497 152 V N 1.225 121.249 119.914 0.185 0.000 2.261 152 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 152 V C 3.090 179.229 176.094 0.075 0.000 1.047 152 V CA 1.691 64.053 62.300 0.102 0.000 1.015 152 V CB -1.355 30.516 31.823 0.080 0.000 0.642 152 V HN 0.543 nan 8.190 nan 0.000 0.446 153 A N 0.219 123.116 122.820 0.128 0.000 1.917 153 A HA -0.304 4.016 4.320 -0.001 0.000 0.219 153 A C 2.210 179.830 177.584 0.060 0.000 1.182 153 A CA 2.309 54.436 52.037 0.150 0.000 0.633 153 A CB -0.603 18.502 19.000 0.175 0.000 0.819 153 A HN 0.584 nan 8.150 nan 0.000 0.448 154 E N 0.211 120.417 120.200 0.010 0.000 2.077 154 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 154 E C 2.083 178.648 176.600 -0.059 0.000 0.989 154 E CA 1.919 58.293 56.400 -0.044 0.000 0.800 154 E CB -0.466 29.182 29.700 -0.087 0.000 0.746 154 E HN 0.726 nan 8.360 nan 0.000 0.452 155 Q N -0.536 119.222 119.800 -0.070 0.000 2.061 155 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 155 Q C 2.187 178.178 176.000 -0.016 0.000 0.984 155 Q CA 1.558 57.325 55.803 -0.061 0.000 0.846 155 Q CB -0.288 28.413 28.738 -0.063 0.000 0.902 155 Q HN 0.288 nan 8.270 nan 0.000 0.421 156 L N 1.012 122.238 121.223 0.006 0.000 2.056 156 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 156 L C 2.384 179.288 176.870 0.057 0.000 1.078 156 L CA 1.725 56.596 54.840 0.051 0.000 0.749 156 L CB -0.548 41.577 42.059 0.110 0.000 0.901 156 L HN 0.100 nan 8.230 nan 0.000 0.433 157 R N -0.188 120.318 120.500 0.009 0.000 2.073 157 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 157 R C 2.063 178.313 176.300 -0.084 0.000 1.134 157 R CA 1.597 57.667 56.100 -0.050 0.000 0.952 157 R CB -0.548 29.717 30.300 -0.058 0.000 0.850 157 R HN 0.472 nan 8.270 nan 0.000 0.433 158 A N 0.271 123.060 122.820 -0.052 0.000 1.908 158 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 158 A C 2.076 179.652 177.584 -0.013 0.000 1.181 158 A CA 1.526 53.534 52.037 -0.048 0.000 0.627 158 A CB -0.907 18.075 19.000 -0.029 0.000 0.818 158 A HN 0.610 nan 8.150 nan 0.000 0.445 159 Y N 0.507 120.756 120.300 -0.084 0.000 2.089 159 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 159 Y C 2.014 177.885 175.900 -0.047 0.000 1.139 159 Y CA 2.009 60.067 58.100 -0.069 0.000 1.123 159 Y CB -0.506 37.886 38.460 -0.114 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.493 160 L N 0.013 121.119 121.223 -0.196 0.000 2.083 160 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 160 L C 2.425 179.177 176.870 -0.197 0.000 1.083 160 L CA 2.038 56.738 54.840 -0.234 0.000 0.752 160 L CB -0.490 41.551 42.059 -0.030 0.000 0.899 160 L HN 0.307 nan 8.230 nan 0.000 0.433 161 E N -0.791 119.198 120.200 -0.351 0.000 2.447 161 E HA -0.003 4.347 4.350 -0.001 0.000 0.195 161 E C 1.574 177.980 176.600 -0.324 0.000 1.028 161 E CA 0.507 56.501 56.400 -0.677 0.000 0.876 161 E CB 0.369 29.531 29.700 -0.897 0.000 0.885 161 E HN 0.444 nan 8.360 nan 0.000 0.500 162 G N -0.644 108.037 108.800 -0.198 0.000 2.446 162 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.200 162 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.200 162 G C 1.277 176.149 174.900 -0.047 0.000 1.707 162 G CA 0.525 45.567 45.100 -0.096 0.000 0.697 162 G HN 0.132 nan 8.290 nan 0.000 0.675 163 T N 0.804 115.345 114.554 -0.021 0.000 2.653 163 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 163 T C 2.296 177.018 174.700 0.036 0.000 1.035 163 T CA 1.701 63.859 62.100 0.096 0.000 1.154 163 T CB -0.737 68.236 68.868 0.176 0.000 0.862 163 T HN 0.379 nan 8.240 nan 0.000 0.441 164 c N 1.108 119.495 118.600 -0.355 0.000 2.413 164 c HA -0.070 4.500 4.570 -0.001 0.000 0.276 164 c C 2.791 176.856 174.090 -0.042 0.000 1.236 164 c CA 0.720 56.859 56.329 -0.316 0.000 1.735 164 c CB -1.287 40.866 42.510 -0.595 0.000 2.031 164 c HN 0.406 nan 8.230 nan 0.000 0.474 165 V N 1.017 120.911 119.914 -0.033 0.000 2.343 165 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 165 V C 2.410 178.490 176.094 -0.023 0.000 1.051 165 V CA 2.516 64.822 62.300 0.010 0.000 1.036 165 V CB -0.811 31.057 31.823 0.074 0.000 0.654 165 V HN 0.629 nan 8.190 nan 0.000 0.451 166 E N -1.157 119.041 120.200 -0.004 0.000 2.077 166 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 166 E C 2.024 178.487 176.600 -0.229 0.000 0.989 166 E CA 1.774 58.122 56.400 -0.087 0.000 0.800 166 E CB -0.241 29.418 29.700 -0.067 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.452 167 W N 0.691 121.850 121.300 -0.235 0.000 2.476 167 W HA 0.001 4.660 4.660 -0.001 0.000 0.281 167 W C 2.102 178.174 176.519 -0.747 0.000 1.230 167 W CA 0.079 57.132 57.345 -0.487 0.000 1.287 167 W CB -0.411 28.832 29.460 -0.362 0.000 1.108 167 W HN 0.095 nan 8.180 nan 0.000 0.567 168 L N 1.178 122.282 121.223 -0.197 0.000 2.012 168 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 168 L C 2.358 178.999 176.870 -0.381 0.000 1.073 168 L CA 1.944 56.663 54.840 -0.203 0.000 0.748 168 L CB -0.811 41.189 42.059 -0.098 0.000 0.891 168 L HN -0.082 nan 8.230 nan 0.000 0.431 169 R N -0.789 119.488 120.500 -0.371 0.000 2.083 169 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 169 R C 2.509 178.617 176.300 -0.319 0.000 1.137 169 R CA 1.751 57.609 56.100 -0.404 0.000 0.951 169 R CB -0.489 29.735 30.300 -0.126 0.000 0.851 169 R HN 0.405 nan 8.270 nan 0.000 0.434 170 R N 0.090 120.376 120.500 -0.357 0.000 2.080 170 R HA -0.194 4.145 4.340 -0.001 0.000 0.236 170 R C 2.036 178.216 176.300 -0.201 0.000 1.137 170 R CA 1.811 57.708 56.100 -0.339 0.000 0.943 170 R CB -0.277 29.672 30.300 -0.585 0.000 0.846 170 R HN 0.229 nan 8.270 nan 0.000 0.431 171 Y N 0.828 121.007 120.300 -0.200 0.000 2.224 171 Y HA -0.158 4.391 4.550 -0.001 0.000 0.289 171 Y C 2.257 177.830 175.900 -0.545 0.000 1.146 171 Y CA 0.792 58.715 58.100 -0.294 0.000 1.182 171 Y CB -0.765 37.516 38.460 -0.298 0.000 0.983 171 Y HN 0.056 nan 8.280 nan 0.000 0.524 172 L N -0.262 120.726 121.223 -0.391 0.000 2.083 172 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 172 L C 2.246 178.961 176.870 -0.258 0.000 1.083 172 L CA 1.511 56.047 54.840 -0.507 0.000 0.752 172 L CB -0.463 41.047 42.059 -0.915 0.000 0.899 172 L HN 0.228 nan 8.230 nan 0.000 0.433 173 E N -0.175 119.952 120.200 -0.120 0.000 2.028 173 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 173 E C 1.953 178.517 176.600 -0.060 0.000 0.984 173 E CA 1.086 57.483 56.400 -0.005 0.000 0.800 173 E CB -0.085 29.634 29.700 0.031 0.000 0.758 173 E HN 0.421 nan 8.360 nan 0.000 0.448 174 N N 0.275 118.937 118.700 -0.062 0.000 2.149 174 N HA -0.092 4.647 4.740 -0.001 0.000 0.188 174 N C 1.347 176.822 175.510 -0.059 0.000 1.019 174 N CA 1.343 54.392 53.050 -0.002 0.000 0.857 174 N CB -0.269 38.280 38.487 0.104 0.000 0.997 174 N HN 0.166 nan 8.380 nan 0.000 0.426 175 G N 0.592 109.182 108.800 -0.350 0.000 3.820 175 G HA2 0.072 4.032 3.960 -0.001 0.000 0.293 175 G HA3 0.072 4.032 3.960 -0.001 0.000 0.293 175 G C 1.096 175.699 174.900 -0.495 0.000 1.152 175 G CA -0.270 44.414 45.100 -0.694 0.000 0.921 175 G HN 0.362 nan 8.290 nan 0.000 0.544 176 K N 0.092 120.348 120.400 -0.239 0.000 2.103 176 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 176 K C 1.726 178.272 176.600 -0.090 0.000 1.048 176 K CA 1.450 57.656 56.287 -0.133 0.000 0.930 176 K CB -0.070 32.408 32.500 -0.037 0.000 0.716 176 K HN 0.294 nan 8.250 nan 0.000 0.444 177 E N 0.513 120.671 120.200 -0.070 0.000 2.150 177 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 177 E C 1.154 177.728 176.600 -0.043 0.000 0.985 177 E CA 1.560 57.943 56.400 -0.029 0.000 0.814 177 E CB 0.081 29.780 29.700 -0.003 0.000 0.752 177 E HN 0.509 nan 8.360 nan 0.000 0.466 178 T N 0.735 115.234 114.554 -0.092 0.000 2.866 178 T HA 0.044 4.394 4.350 -0.001 0.000 0.250 178 T C 1.920 176.526 174.700 -0.157 0.000 1.033 178 T CA 0.594 62.627 62.100 -0.112 0.000 1.145 178 T CB 0.002 68.855 68.868 -0.025 0.000 0.866 178 T HN 0.110 nan 8.240 nan 0.000 0.434 179 L N 0.469 121.570 121.223 -0.203 0.000 2.249 179 L HA 0.176 4.516 4.340 -0.001 0.000 0.207 179 L C 1.854 178.757 176.870 0.054 0.000 1.090 179 L CA 0.816 55.589 54.840 -0.112 0.000 0.802 179 L CB -0.286 41.561 42.059 -0.353 0.000 0.947 179 L HN 0.180 nan 8.230 nan 0.000 0.453 180 Q N 1.164 120.978 119.800 0.024 0.000 2.242 180 Q HA 0.112 4.451 4.340 -0.001 0.000 0.246 180 Q C 0.008 176.107 176.000 0.164 0.000 0.883 180 Q CA -0.194 55.694 55.803 0.143 0.000 0.984 180 Q CB 0.259 29.071 28.738 0.123 0.000 1.096 180 Q HN 0.414 nan 8.270 nan 0.000 0.452 181 R N -0.839 119.768 120.500 0.179 0.000 2.720 181 R HA 0.590 4.929 4.340 -0.001 0.000 0.272 181 R C -0.911 175.572 176.300 0.305 0.000 0.991 181 R CA -0.446 55.763 56.100 0.182 0.000 1.010 181 R CB 1.258 31.620 30.300 0.104 0.000 1.141 181 R HN -0.242 nan 8.270 nan 0.000 0.494 182 T N 1.152 115.865 114.554 0.265 0.000 2.824 182 T HA 0.267 4.616 4.350 -0.001 0.000 0.282 182 T C -1.367 173.509 174.700 0.293 0.000 0.993 182 T CA -0.860 61.438 62.100 0.330 0.000 0.967 182 T CB 1.481 70.503 68.868 0.257 0.000 0.960 182 T HN 0.479 nan 8.240 nan 0.000 0.441 183 D N 2.468 123.082 120.400 0.357 0.000 2.427 183 D HA 0.495 5.135 4.640 -0.001 0.000 0.226 183 D C 0.130 176.544 176.300 0.191 0.000 1.076 183 D CA -0.347 53.800 54.000 0.245 0.000 0.849 183 D CB 1.348 42.288 40.800 0.234 0.000 1.052 183 D HN 0.737 nan 8.370 nan 0.000 0.515 184 A N 4.284 127.179 122.820 0.126 0.000 2.540 184 A HA 0.316 4.636 4.320 -0.001 0.000 0.239 184 A C -1.967 175.603 177.584 -0.022 0.000 1.061 184 A CA -0.770 51.278 52.037 0.019 0.000 0.758 184 A CB -0.248 18.790 19.000 0.062 0.000 0.991 184 A HN 0.321 nan 8.150 nan 0.000 0.502 185 P HA 0.090 nan 4.420 nan 0.000 0.266 185 P C -0.783 176.560 177.300 0.073 0.000 1.195 185 P CA 0.184 63.309 63.100 0.041 0.000 0.768 185 P CB 0.432 32.048 31.700 -0.139 0.000 0.838 186 K N 1.702 122.186 120.400 0.141 0.000 2.248 186 K HA 0.373 4.692 4.320 -0.001 0.000 0.281 186 K C 0.505 177.207 176.600 0.170 0.000 1.054 186 K CA -0.284 56.075 56.287 0.121 0.000 0.903 186 K CB 0.663 33.229 32.500 0.110 0.000 1.077 186 K HN 0.514 nan 8.250 nan 0.000 0.474 187 T N 0.161 114.795 114.554 0.133 0.000 2.908 187 T HA 0.522 4.872 4.350 -0.001 0.000 0.290 187 T C -0.513 174.306 174.700 0.199 0.000 1.034 187 T CA -0.907 61.279 62.100 0.143 0.000 1.010 187 T CB 1.611 70.498 68.868 0.031 0.000 1.068 187 T HN 0.810 nan 8.240 nan 0.000 0.481 188 H N 0.281 119.407 119.070 0.093 0.000 2.967 188 H HA 0.532 5.088 4.556 -0.000 0.000 0.318 188 H C -1.983 173.442 175.328 0.162 0.000 1.375 188 H CA -1.318 54.762 56.048 0.054 0.000 1.132 188 H CB 1.157 30.927 29.762 0.014 0.000 1.848 188 H HN 0.676 nan 8.280 nan 0.000 0.524 189 M N 1.703 121.388 119.600 0.141 0.000 2.535 189 M HA 0.399 4.878 4.480 -0.001 0.000 0.314 189 M C -0.318 176.262 176.300 0.466 0.000 1.153 189 M CA -0.756 54.702 55.300 0.263 0.000 0.924 189 M CB 2.596 35.292 32.600 0.160 0.000 1.710 189 M HN 0.828 nan 8.290 nan 0.000 0.451 190 T N -2.400 112.494 114.554 0.566 0.000 2.942 190 T HA 0.540 4.890 4.350 -0.001 0.000 0.289 190 T C -1.010 174.016 174.700 0.544 0.000 1.044 190 T CA -0.679 61.739 62.100 0.530 0.000 1.023 190 T CB 1.885 70.993 68.868 0.400 0.000 1.123 190 T HN 0.752 nan 8.240 nan 0.000 0.512 191 H N 1.017 120.259 119.070 0.287 0.000 2.840 191 H HA 0.340 4.895 4.556 -0.001 0.000 0.340 191 H C -1.771 173.605 175.328 0.080 0.000 1.004 191 H CA -0.423 55.647 56.048 0.037 0.000 1.288 191 H CB 1.337 30.989 29.762 -0.182 0.000 1.607 191 H HN 0.908 nan 8.280 nan 0.000 0.522 192 H N 3.554 122.460 119.070 -0.274 0.000 2.689 192 H HA 0.481 5.037 4.556 -0.001 0.000 0.346 192 H C -1.187 173.952 175.328 -0.316 0.000 1.037 192 H CA -0.505 55.440 56.048 -0.172 0.000 1.234 192 H CB 1.613 31.308 29.762 -0.111 0.000 1.572 192 H HN 0.774 nan 8.280 nan 0.000 0.524 193 A N 4.410 126.847 122.820 -0.639 0.000 2.451 193 A HA 0.212 4.532 4.320 -0.001 0.000 0.266 193 A C 1.399 178.618 177.584 -0.608 0.000 1.119 193 A CA 0.111 51.835 52.037 -0.523 0.000 0.786 193 A CB -0.016 18.790 19.000 -0.323 0.000 1.061 193 A HN 0.660 nan 8.150 nan 0.000 0.503 194 V N 1.191 120.886 119.914 -0.366 0.000 2.878 194 V HA 0.173 4.293 4.120 -0.001 0.000 0.250 194 V C 0.798 176.749 176.094 -0.238 0.000 1.075 194 V CA 1.610 63.769 62.300 -0.236 0.000 1.096 194 V CB -1.259 30.484 31.823 -0.134 0.000 0.724 194 V HN 1.137 nan 8.190 nan 0.000 0.467 195 S N 0.504 116.019 115.700 -0.308 0.000 2.880 195 S HA 0.357 4.826 4.470 -0.001 0.000 0.308 195 S C 0.231 174.635 174.600 -0.327 0.000 1.195 195 S CA 0.135 58.127 58.200 -0.348 0.000 0.866 195 S CB 1.073 63.944 63.200 -0.548 0.000 1.254 195 S HN 0.352 nan 8.310 nan 0.000 0.571 196 D N 0.451 120.669 120.400 -0.303 0.000 2.312 196 D HA -0.087 4.553 4.640 -0.001 0.000 0.211 196 D C 1.266 177.491 176.300 -0.124 0.000 0.964 196 D CA 1.400 55.302 54.000 -0.163 0.000 0.877 196 D CB -0.689 40.075 40.800 -0.061 0.000 0.924 196 D HN 0.840 nan 8.370 nan 0.000 0.515 197 H N -1.420 117.612 119.070 -0.063 0.000 2.986 197 H HA 0.429 4.985 4.556 -0.001 0.000 0.267 197 H C -0.168 175.110 175.328 -0.083 0.000 1.072 197 H CA -0.314 55.697 56.048 -0.061 0.000 1.202 197 H CB 0.721 30.455 29.762 -0.047 0.000 1.535 197 H HN 0.037 nan 8.280 nan 0.000 0.522 198 E N 0.755 120.818 120.200 -0.228 0.000 2.369 198 E HA 0.751 5.101 4.350 -0.001 0.000 0.270 198 E C -1.338 175.104 176.600 -0.262 0.000 0.909 198 E CA -1.149 55.149 56.400 -0.170 0.000 0.775 198 E CB 2.873 32.502 29.700 -0.119 0.000 1.270 198 E HN 0.364 nan 8.360 nan 0.000 0.445 199 A N 0.979 123.611 122.820 -0.313 0.000 2.520 199 A HA 0.545 4.865 4.320 -0.001 0.000 0.298 199 A C -0.863 176.446 177.584 -0.458 0.000 1.051 199 A CA -0.702 51.053 52.037 -0.470 0.000 0.690 199 A CB 1.722 20.269 19.000 -0.755 0.000 1.281 199 A HN 0.427 nan 8.150 nan 0.000 0.402 200 T N 2.997 117.316 114.554 -0.391 0.000 2.761 200 T HA 0.484 4.834 4.350 -0.001 0.000 0.296 200 T C -0.132 174.358 174.700 -0.350 0.000 0.934 200 T CA 0.238 62.148 62.100 -0.318 0.000 1.091 200 T CB -0.235 68.529 68.868 -0.172 0.000 0.896 200 T HN 0.405 nan 8.240 nan 0.000 0.515 201 L N 4.151 125.143 121.223 -0.385 0.000 2.296 201 L HA 0.603 4.942 4.340 -0.001 0.000 0.286 201 L C 0.408 177.307 176.870 0.047 0.000 1.023 201 L CA -0.799 53.929 54.840 -0.188 0.000 0.812 201 L CB 1.230 43.020 42.059 -0.449 0.000 1.223 201 L HN 0.430 nan 8.230 nan 0.000 0.421 202 R N 2.665 123.349 120.500 0.307 0.000 2.439 202 R HA 0.448 4.787 4.340 -0.001 0.000 0.310 202 R C -1.360 175.176 176.300 0.393 0.000 0.955 202 R CA -0.421 55.828 56.100 0.249 0.000 0.853 202 R CB 1.732 31.939 30.300 -0.156 0.000 1.171 202 R HN 0.738 nan 8.270 nan 0.000 0.449 203 c N 6.277 125.115 118.600 0.398 0.000 2.307 203 c HA 0.548 5.118 4.570 -0.001 0.000 0.340 203 c C -0.974 173.096 174.090 -0.033 0.000 1.275 203 c CA -0.537 55.849 56.329 0.095 0.000 1.811 203 c CB -0.449 41.890 42.510 -0.285 0.000 2.372 203 c HN 0.888 nan 8.230 nan 0.000 0.531 204 W N 4.054 125.280 121.300 -0.124 0.000 2.606 204 W HA 0.631 5.291 4.660 -0.000 0.000 0.332 204 W C -0.126 176.383 176.519 -0.017 0.000 1.052 204 W CA -0.386 56.915 57.345 -0.073 0.000 1.223 204 W CB 1.584 30.815 29.460 -0.381 0.000 1.383 204 W HN 0.896 nan 8.180 nan 0.000 0.524 205 A N 4.328 127.388 122.820 0.399 0.000 2.335 205 A HA 0.887 5.206 4.320 -0.001 0.000 0.304 205 A C -1.425 176.524 177.584 0.609 0.000 1.118 205 A CA -0.551 51.689 52.037 0.337 0.000 0.757 205 A CB 0.674 19.710 19.000 0.060 0.000 1.188 205 A HN 0.688 nan 8.150 nan 0.000 0.460 206 L N 0.957 122.485 121.223 0.509 0.000 2.333 206 L HA 0.540 4.880 4.340 -0.001 0.000 0.263 206 L C 0.550 177.600 176.870 0.300 0.000 1.014 206 L CA -0.895 54.180 54.840 0.392 0.000 0.820 206 L CB 2.109 44.327 42.059 0.265 0.000 1.352 206 L HN 0.872 nan 8.230 nan 0.000 0.421 207 S N 0.772 116.534 115.700 0.103 0.000 3.614 207 S HA -0.217 4.253 4.470 -0.001 0.000 0.360 207 S C -0.379 174.285 174.600 0.106 0.000 1.023 207 S CA 0.874 59.100 58.200 0.042 0.000 1.114 207 S CB -2.044 61.193 63.200 0.063 0.000 0.907 207 S HN 0.518 nan 8.310 nan 0.000 0.470 208 F N -1.341 118.686 119.950 0.129 0.000 2.483 208 F HA 0.890 5.417 4.527 0.000 0.000 0.329 208 F C -0.417 175.600 175.800 0.362 0.000 1.064 208 F CA -1.670 56.381 58.000 0.085 0.000 0.986 208 F CB 0.836 39.699 39.000 -0.228 0.000 1.218 208 F HN 0.068 nan 8.300 nan 0.000 0.484 209 Y N 2.435 123.009 120.300 0.457 0.000 2.442 209 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 209 Y C -2.925 173.290 175.900 0.524 0.000 1.100 209 Y CA -2.385 56.005 58.100 0.485 0.000 1.034 209 Y CB 2.339 40.991 38.460 0.319 0.000 1.285 209 Y HN 0.492 nan 8.280 nan 0.000 0.440 210 P HA 0.216 nan 4.420 nan 0.000 0.286 210 P C -0.107 177.135 177.300 -0.098 0.000 1.293 210 P CA 0.410 63.090 63.100 -0.700 0.000 0.770 210 P CB 0.885 32.229 31.700 -0.593 0.000 1.206 211 A N -0.957 121.569 122.820 -0.490 0.000 1.968 211 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 211 A C 1.130 178.690 177.584 -0.040 0.000 1.169 211 A CA 1.045 52.717 52.037 -0.609 0.000 0.638 211 A CB -1.134 17.095 19.000 -1.286 0.000 0.812 211 A HN 0.569 nan 8.150 nan 0.000 0.446 212 E N -0.008 120.117 120.200 -0.126 0.000 2.493 212 E HA 0.365 4.715 4.350 -0.001 0.000 0.255 212 E C -0.633 175.924 176.600 -0.072 0.000 0.999 212 E CA 0.466 56.800 56.400 -0.111 0.000 0.934 212 E CB -0.099 29.496 29.700 -0.175 0.000 0.940 212 E HN 0.410 nan 8.360 nan 0.000 0.473 213 I N 3.152 123.676 120.570 -0.076 0.000 2.842 213 I HA 0.328 4.498 4.170 -0.001 0.000 0.297 213 I C -1.321 174.728 176.117 -0.114 0.000 1.380 213 I CA -0.356 60.866 61.300 -0.131 0.000 1.018 213 I CB 2.238 40.012 38.000 -0.377 0.000 1.311 213 I HN 0.435 nan 8.210 nan 0.000 0.439 214 T N 7.013 121.502 114.554 -0.109 0.000 2.792 214 T HA 0.608 4.958 4.350 -0.001 0.000 0.280 214 T C -0.888 173.759 174.700 -0.089 0.000 0.990 214 T CA -0.414 61.636 62.100 -0.083 0.000 0.960 214 T CB 1.310 70.141 68.868 -0.062 0.000 0.939 214 T HN 0.186 nan 8.240 nan 0.000 0.439 215 L N 4.083 125.259 121.223 -0.079 0.000 2.325 215 L HA 0.682 5.022 4.340 -0.001 0.000 0.281 215 L C 0.484 177.324 176.870 -0.051 0.000 1.004 215 L CA -0.177 54.610 54.840 -0.087 0.000 0.823 215 L CB 1.603 43.613 42.059 -0.083 0.000 1.236 215 L HN 0.919 nan 8.230 nan 0.000 0.415 216 T N -1.480 113.039 114.554 -0.059 0.000 2.903 216 T HA 0.613 4.963 4.350 -0.001 0.000 0.299 216 T C -1.097 173.611 174.700 0.013 0.000 1.093 216 T CA -0.772 61.342 62.100 0.023 0.000 1.002 216 T CB 1.003 69.890 68.868 0.031 0.000 1.127 216 T HN 0.294 nan 8.240 nan 0.000 0.488 217 W N 1.071 122.467 121.300 0.159 0.000 2.551 217 W HA 0.607 5.266 4.660 -0.001 0.000 0.330 217 W C 0.272 176.909 176.519 0.196 0.000 1.063 217 W CA -0.540 56.944 57.345 0.231 0.000 1.222 217 W CB 1.756 31.363 29.460 0.244 0.000 1.349 217 W HN 0.671 nan 8.180 nan 0.000 0.536 218 Q N 2.107 122.228 119.800 0.534 0.000 2.399 218 Q HA 0.561 4.901 4.340 -0.001 0.000 0.276 218 Q C -0.824 175.287 176.000 0.184 0.000 1.098 218 Q CA -1.378 54.588 55.803 0.271 0.000 0.827 218 Q CB 2.980 31.799 28.738 0.134 0.000 1.386 218 Q HN 0.380 nan 8.270 nan 0.000 0.443 219 R N 1.362 121.825 120.500 -0.062 0.000 2.451 219 R HA 0.167 4.507 4.340 -0.001 0.000 0.307 219 R C -1.138 175.058 176.300 -0.174 0.000 0.965 219 R CA -0.210 55.663 56.100 -0.378 0.000 0.865 219 R CB 0.670 30.582 30.300 -0.647 0.000 1.174 219 R HN 0.645 nan 8.270 nan 0.000 0.455 220 D N 3.627 123.957 120.400 -0.117 0.000 2.737 220 D HA -0.191 4.449 4.640 -0.001 0.000 0.233 220 D C 0.787 177.082 176.300 -0.009 0.000 1.155 220 D CA 2.074 56.051 54.000 -0.038 0.000 0.667 220 D CB -1.003 39.769 40.800 -0.046 0.000 1.060 220 D HN 1.076 nan 8.370 nan 0.000 0.427 221 G N -0.414 108.396 108.800 0.018 0.000 2.184 221 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.264 221 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.264 221 G C 0.037 174.924 174.900 -0.022 0.000 0.975 221 G CA 0.622 45.728 45.100 0.009 0.000 0.642 221 G HN 0.742 nan 8.290 nan 0.000 0.536 222 E N 0.753 120.940 120.200 -0.020 0.000 2.179 222 E HA 0.490 4.839 4.350 -0.001 0.000 0.275 222 E C -1.242 175.360 176.600 0.003 0.000 0.945 222 E CA -0.982 55.407 56.400 -0.019 0.000 0.792 222 E CB 1.526 31.214 29.700 -0.020 0.000 1.125 222 E HN 0.082 nan 8.360 nan 0.000 0.397 223 D N 2.584 122.987 120.400 0.004 0.000 2.425 223 D HA -0.003 4.637 4.640 -0.001 0.000 0.247 223 D C -0.063 176.277 176.300 0.068 0.000 1.147 223 D CA 0.201 54.222 54.000 0.036 0.000 0.879 223 D CB 1.046 41.852 40.800 0.011 0.000 1.179 223 D HN 0.387 nan 8.370 nan 0.000 0.456 224 Q N 1.919 121.797 119.800 0.129 0.000 2.286 224 Q HA 0.018 4.357 4.340 -0.001 0.000 0.281 224 Q C 1.270 177.347 176.000 0.129 0.000 0.897 224 Q CA -0.108 55.781 55.803 0.143 0.000 1.023 224 Q CB 0.471 29.347 28.738 0.230 0.000 1.151 224 Q HN 0.489 nan 8.270 nan 0.000 0.445 225 T N 0.627 115.237 114.554 0.092 0.000 2.720 225 T HA -0.219 4.131 4.350 -0.001 0.000 0.268 225 T C 1.481 176.218 174.700 0.062 0.000 1.037 225 T CA 1.779 63.925 62.100 0.076 0.000 1.144 225 T CB 0.333 69.229 68.868 0.046 0.000 0.864 225 T HN 0.405 nan 8.240 nan 0.000 0.444 226 Q N -0.058 119.771 119.800 0.049 0.000 2.369 226 Q HA 0.023 4.363 4.340 -0.001 0.000 0.206 226 Q C 1.210 177.233 176.000 0.039 0.000 0.963 226 Q CA 0.938 56.763 55.803 0.037 0.000 0.894 226 Q CB 0.273 29.027 28.738 0.027 0.000 0.965 226 Q HN 0.500 nan 8.270 nan 0.000 0.475 227 D N 0.023 120.454 120.400 0.053 0.000 2.424 227 D HA 0.068 4.707 4.640 -0.001 0.000 0.220 227 D C -0.463 175.862 176.300 0.042 0.000 1.150 227 D CA 0.262 54.287 54.000 0.042 0.000 0.831 227 D CB 0.745 41.571 40.800 0.043 0.000 0.981 227 D HN 0.008 nan 8.370 nan 0.000 0.500 228 T N 0.913 115.512 114.554 0.076 0.000 2.767 228 T HA 0.151 4.501 4.350 -0.001 0.000 0.284 228 T C 0.071 174.826 174.700 0.093 0.000 0.973 228 T CA -0.487 61.682 62.100 0.114 0.000 0.996 228 T CB 2.278 71.271 68.868 0.208 0.000 0.927 228 T HN -0.020 nan 8.240 nan 0.000 0.456 229 E N 3.229 123.495 120.200 0.111 0.000 2.180 229 E HA 0.339 4.689 4.350 -0.001 0.000 0.283 229 E C -1.159 175.483 176.600 0.071 0.000 1.061 229 E CA -0.638 55.821 56.400 0.098 0.000 0.861 229 E CB 0.410 30.209 29.700 0.165 0.000 1.056 229 E HN 0.303 nan 8.360 nan 0.000 0.407 230 L N 6.876 128.061 121.223 -0.063 0.000 2.342 230 L HA 0.286 4.626 4.340 -0.001 0.000 0.276 230 L C -0.825 175.854 176.870 -0.319 0.000 0.997 230 L CA -0.861 53.894 54.840 -0.141 0.000 0.838 230 L CB 1.458 43.487 42.059 -0.049 0.000 1.224 230 L HN 0.407 nan 8.230 nan 0.000 0.416 231 V N 1.618 121.162 119.914 -0.615 0.000 2.834 231 V HA 0.444 4.563 4.120 -0.001 0.000 0.301 231 V C 0.427 176.322 176.094 -0.332 0.000 1.066 231 V CA -0.780 61.156 62.300 -0.607 0.000 1.052 231 V CB 1.115 32.317 31.823 -1.035 0.000 1.021 231 V HN 0.911 nan 8.190 nan 0.000 0.480 232 E N 1.880 121.946 120.200 -0.224 0.000 2.465 232 E HA 0.054 4.403 4.350 -0.001 0.000 0.260 232 E C -0.015 176.536 176.600 -0.082 0.000 0.980 232 E CA -0.171 56.156 56.400 -0.122 0.000 0.927 232 E CB 0.437 30.085 29.700 -0.087 0.000 0.934 232 E HN 0.899 nan 8.360 nan 0.000 0.459 233 T N 5.533 120.079 114.554 -0.013 0.000 2.905 233 T HA 0.016 4.366 4.350 -0.001 0.000 0.299 233 T C 0.056 174.827 174.700 0.119 0.000 1.024 233 T CA 0.373 62.529 62.100 0.094 0.000 1.151 233 T CB 0.040 68.971 68.868 0.104 0.000 0.987 233 T HN 0.456 nan 8.240 nan 0.000 0.535 234 R N 3.439 124.047 120.500 0.179 0.000 2.744 234 R HA 0.609 4.948 4.340 -0.001 0.000 0.279 234 R C -3.244 173.169 176.300 0.188 0.000 0.977 234 R CA -2.485 53.711 56.100 0.160 0.000 0.906 234 R CB 1.484 31.835 30.300 0.085 0.000 1.197 234 R HN 0.267 nan 8.270 nan 0.000 0.463 235 P HA 0.099 nan 4.420 nan 0.000 0.280 235 P C -0.089 177.111 177.300 -0.167 0.000 1.244 235 P CA -0.226 62.758 63.100 -0.193 0.000 0.784 235 P CB 1.731 33.348 31.700 -0.138 0.000 0.913 236 A N 2.947 125.609 122.820 -0.264 0.000 2.067 236 A HA 0.288 4.608 4.320 -0.001 0.000 0.217 236 A C 1.647 179.157 177.584 -0.122 0.000 1.156 236 A CA 1.373 53.326 52.037 -0.141 0.000 0.683 236 A CB -1.213 17.704 19.000 -0.139 0.000 0.808 236 A HN 0.706 nan 8.150 nan 0.000 0.455 237 G N -0.118 108.580 108.800 -0.171 0.000 2.179 237 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.220 237 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.220 237 G C 0.149 174.978 174.900 -0.119 0.000 0.990 237 G CA 0.668 45.695 45.100 -0.121 0.000 0.646 237 G HN 0.820 nan 8.290 nan 0.000 0.517 238 D N -0.492 119.823 120.400 -0.142 0.000 2.501 238 D HA 0.467 5.106 4.640 -0.001 0.000 0.226 238 D C 1.599 177.822 176.300 -0.129 0.000 1.198 238 D CA 0.246 54.179 54.000 -0.112 0.000 0.830 238 D CB -0.201 40.547 40.800 -0.087 0.000 1.014 238 D HN 1.497 nan 8.370 nan 0.000 0.496 239 G N -0.093 108.598 108.800 -0.182 0.000 2.175 239 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 239 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 239 G C 0.493 175.274 174.900 -0.199 0.000 0.982 239 G CA 0.488 45.493 45.100 -0.158 0.000 0.641 239 G HN 0.860 nan 8.290 nan 0.000 0.527 240 T N -1.853 112.512 114.554 -0.314 0.000 2.905 240 T HA 0.832 5.181 4.350 -0.001 0.000 0.283 240 T C -0.352 173.890 174.700 -0.764 0.000 1.031 240 T CA -0.903 61.015 62.100 -0.303 0.000 1.002 240 T CB 2.366 71.161 68.868 -0.122 0.000 1.200 240 T HN 0.447 nan 8.240 nan 0.000 0.560 241 F N -0.264 119.419 119.950 -0.445 0.000 2.611 241 F HA 0.640 5.167 4.527 -0.000 0.000 0.324 241 F C 0.281 175.520 175.800 -0.935 0.000 1.061 241 F CA -0.949 56.649 58.000 -0.670 0.000 0.954 241 F CB 2.499 41.076 39.000 -0.705 0.000 1.301 241 F HN 0.557 nan 8.300 nan 0.000 0.482 242 Q N 1.292 120.987 119.800 -0.176 0.000 2.397 242 Q HA 0.596 4.936 4.340 -0.001 0.000 0.275 242 Q C -1.416 174.830 176.000 0.410 0.000 1.090 242 Q CA -1.246 54.687 55.803 0.218 0.000 0.809 242 Q CB 3.704 32.610 28.738 0.280 0.000 1.362 242 Q HN 0.514 nan 8.270 nan 0.000 0.431 243 K N 1.819 122.534 120.400 0.524 0.000 2.546 243 K HA 0.483 4.803 4.320 -0.001 0.000 0.264 243 K C -1.881 174.811 176.600 0.153 0.000 0.937 243 K CA -0.616 55.816 56.287 0.243 0.000 0.833 243 K CB 1.857 34.500 32.500 0.238 0.000 1.378 243 K HN 0.717 nan 8.250 nan 0.000 0.432 244 W N 1.217 122.409 121.300 -0.181 0.000 2.962 244 W HA 0.836 5.496 4.660 -0.001 0.000 0.341 244 W C -1.781 174.620 176.519 -0.197 0.000 1.155 244 W CA -1.138 55.975 57.345 -0.387 0.000 1.165 244 W CB 1.370 30.203 29.460 -1.044 0.000 1.435 244 W HN 0.656 nan 8.180 nan 0.000 0.546 245 A N 1.422 124.448 122.820 0.343 0.000 2.398 245 A HA 0.845 5.165 4.320 -0.001 0.000 0.301 245 A C -1.406 176.598 177.584 0.700 0.000 1.041 245 A CA -0.602 51.697 52.037 0.438 0.000 0.711 245 A CB 1.260 20.435 19.000 0.293 0.000 1.240 245 A HN 1.236 nan 8.150 nan 0.000 0.420 246 A N 1.358 124.513 122.820 0.559 0.000 2.414 246 A HA 0.817 5.137 4.320 -0.001 0.000 0.306 246 A C -0.450 177.102 177.584 -0.053 0.000 1.054 246 A CA -0.226 51.961 52.037 0.250 0.000 0.724 246 A CB 1.408 20.488 19.000 0.134 0.000 1.267 246 A HN 2.184 nan 8.150 nan 0.000 0.418 247 V N 0.098 119.738 119.914 -0.457 0.000 2.735 247 V HA 0.822 4.941 4.120 -0.001 0.000 0.310 247 V C -0.496 175.312 176.094 -0.477 0.000 1.061 247 V CA -0.817 61.178 62.300 -0.509 0.000 0.913 247 V CB 1.281 32.623 31.823 -0.802 0.000 1.005 247 V HN 0.652 nan 8.190 nan 0.000 0.428 248 V N 4.495 124.216 119.914 -0.322 0.000 2.439 248 V HA 0.646 4.765 4.120 -0.001 0.000 0.282 248 V C 0.008 175.909 176.094 -0.322 0.000 1.039 248 V CA -0.221 61.905 62.300 -0.290 0.000 0.913 248 V CB 1.421 33.145 31.823 -0.166 0.000 0.983 248 V HN 0.803 nan 8.190 nan 0.000 0.460 249 V N 6.736 126.426 119.914 -0.372 0.000 2.789 249 V HA 0.485 4.605 4.120 -0.001 0.000 0.311 249 V C -2.519 173.449 176.094 -0.210 0.000 1.073 249 V CA -2.044 60.019 62.300 -0.395 0.000 0.921 249 V CB 2.867 34.239 31.823 -0.752 0.000 1.009 249 V HN 0.728 nan 8.190 nan 0.000 0.426 250 P HA 0.215 nan 4.420 nan 0.000 0.276 250 P C -0.316 176.960 177.300 -0.040 0.000 1.235 250 P CA -0.063 63.020 63.100 -0.028 0.000 0.772 250 P CB 0.517 32.229 31.700 0.020 0.000 0.871 251 S N 2.197 117.876 115.700 -0.036 0.000 2.563 251 S HA 0.309 4.779 4.470 -0.001 0.000 0.294 251 S C 1.587 176.187 174.600 -0.001 0.000 1.279 251 S CA 1.341 59.525 58.200 -0.027 0.000 1.069 251 S CB -0.637 62.551 63.200 -0.019 0.000 0.828 251 S HN 0.895 nan 8.310 nan 0.000 0.497 252 G N 2.951 111.750 108.800 -0.001 0.000 2.232 252 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.226 252 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.226 252 G C 0.424 175.347 174.900 0.038 0.000 0.996 252 G CA 0.146 45.255 45.100 0.016 0.000 0.626 252 G HN 0.632 nan 8.290 nan 0.000 0.509 253 Q N -0.250 119.581 119.800 0.052 0.000 2.217 253 Q HA 0.278 4.617 4.340 -0.001 0.000 0.217 253 Q C 1.724 177.847 176.000 0.205 0.000 0.844 253 Q CA 0.243 56.121 55.803 0.126 0.000 0.957 253 Q CB 0.409 29.249 28.738 0.171 0.000 1.127 253 Q HN 0.566 nan 8.270 nan 0.000 0.503 254 E N 1.069 121.312 120.200 0.072 0.000 2.147 254 E HA -0.258 4.092 4.350 -0.001 0.000 0.199 254 E C 1.478 178.245 176.600 0.278 0.000 1.005 254 E CA 1.453 57.857 56.400 0.005 0.000 0.810 254 E CB 0.058 29.589 29.700 -0.281 0.000 0.736 254 E HN 0.297 nan 8.360 nan 0.000 0.460 255 Q N -0.094 119.860 119.800 0.257 0.000 2.364 255 Q HA -0.014 4.326 4.340 -0.001 0.000 0.207 255 Q C 1.643 177.799 176.000 0.260 0.000 0.970 255 Q CA 0.815 56.793 55.803 0.292 0.000 0.888 255 Q CB 0.015 28.869 28.738 0.192 0.000 0.951 255 Q HN 0.201 nan 8.270 nan 0.000 0.469 256 R N -0.784 119.851 120.500 0.226 0.000 2.235 256 R HA -0.010 4.329 4.340 -0.001 0.000 0.213 256 R C -0.176 176.157 176.300 0.055 0.000 1.059 256 R CA 0.491 56.638 56.100 0.078 0.000 0.997 256 R CB 0.118 30.375 30.300 -0.072 0.000 0.884 256 R HN 0.242 nan 8.270 nan 0.000 0.462 257 Y N 0.569 121.036 120.300 0.278 0.000 2.330 257 Y HA 0.204 4.755 4.550 0.001 0.000 0.336 257 Y C 0.471 176.724 175.900 0.589 0.000 1.036 257 Y CA -0.604 57.751 58.100 0.423 0.000 1.125 257 Y CB 1.818 40.489 38.460 0.352 0.000 1.194 257 Y HN -0.107 nan 8.280 nan 0.000 0.469 258 T N -0.411 114.547 114.554 0.674 0.000 2.893 258 T HA 0.471 4.821 4.350 -0.001 0.000 0.293 258 T C -1.001 173.785 174.700 0.145 0.000 1.027 258 T CA -0.877 61.432 62.100 0.348 0.000 0.988 258 T CB 1.154 70.120 68.868 0.164 0.000 1.043 258 T HN 0.756 nan 8.240 nan 0.000 0.461 259 c N 3.947 122.289 118.600 -0.429 0.000 2.355 259 c HA 0.633 5.203 4.570 -0.001 0.000 0.332 259 c C -0.469 173.271 174.090 -0.584 0.000 1.255 259 c CA -0.355 55.489 56.329 -0.809 0.000 1.792 259 c CB -0.531 41.239 42.510 -1.234 0.000 2.300 259 c HN 1.012 nan 8.230 nan 0.000 0.515 260 H N 4.107 122.990 119.070 -0.311 0.000 2.547 260 H HA 0.553 5.109 4.556 -0.000 0.000 0.342 260 H C -0.941 174.285 175.328 -0.170 0.000 1.048 260 H CA -0.336 55.606 56.048 -0.176 0.000 1.204 260 H CB 1.914 31.614 29.762 -0.103 0.000 1.493 260 H HN 0.525 nan 8.280 nan 0.000 0.511 261 V N 3.945 123.817 119.914 -0.070 0.000 2.531 261 V HA 0.237 4.357 4.120 -0.001 0.000 0.301 261 V C -0.326 175.738 176.094 -0.050 0.000 1.034 261 V CA -0.724 61.523 62.300 -0.088 0.000 0.865 261 V CB 2.071 33.820 31.823 -0.124 0.000 0.995 261 V HN 0.732 nan 8.190 nan 0.000 0.424 262 Q N 3.578 123.347 119.800 -0.051 0.000 2.337 262 Q HA 0.623 4.963 4.340 -0.001 0.000 0.270 262 Q C -1.202 174.788 176.000 -0.016 0.000 1.043 262 Q CA -0.581 55.204 55.803 -0.029 0.000 0.794 262 Q CB 2.434 31.151 28.738 -0.035 0.000 1.281 262 Q HN 0.846 nan 8.270 nan 0.000 0.446 263 H N 1.041 120.047 119.070 -0.106 0.000 3.112 263 H HA 0.022 4.577 4.556 -0.001 0.000 0.347 263 H C -0.205 175.090 175.328 -0.054 0.000 1.188 263 H CA -0.126 55.855 56.048 -0.112 0.000 1.240 263 H CB 1.686 31.360 29.762 -0.145 0.000 1.920 263 H HN 0.914 nan 8.280 nan 0.000 0.535 264 E N 1.813 121.728 120.200 -0.475 0.000 2.333 264 E HA -0.035 4.315 4.350 -0.001 0.000 0.198 264 E C 1.206 177.815 176.600 0.015 0.000 1.007 264 E CA 1.147 57.424 56.400 -0.205 0.000 0.845 264 E CB 0.007 29.562 29.700 -0.241 0.000 0.766 264 E HN 0.592 nan 8.360 nan 0.000 0.507 265 G N 0.968 109.930 108.800 0.271 0.000 2.985 265 G HA2 0.139 4.099 3.960 -0.001 0.000 0.209 265 G HA3 0.139 4.099 3.960 -0.001 0.000 0.209 265 G C 0.298 175.301 174.900 0.173 0.000 1.165 265 G CA -0.360 44.896 45.100 0.260 0.000 0.776 265 G HN 0.094 nan 8.290 nan 0.000 0.541 266 L N 1.758 123.070 121.223 0.148 0.000 2.262 266 L HA 0.280 4.619 4.340 -0.001 0.000 0.288 266 L C -0.943 175.954 176.870 0.045 0.000 1.035 266 L CA -1.869 53.017 54.840 0.076 0.000 0.820 266 L CB 1.955 44.048 42.059 0.057 0.000 1.204 266 L HN -0.062 nan 8.230 nan 0.000 0.424 267 P HA -0.157 nan 4.420 nan 0.000 0.216 267 P C -0.296 177.011 177.300 0.013 0.000 1.153 267 P CA 1.441 64.553 63.100 0.021 0.000 0.858 267 P CB 0.192 31.904 31.700 0.020 0.000 0.789 268 K N -0.295 120.111 120.400 0.011 0.000 2.371 268 K HA 0.522 4.841 4.320 -0.001 0.000 0.251 268 K C -2.845 173.757 176.600 0.004 0.000 0.934 268 K CA -2.756 53.535 56.287 0.006 0.000 0.798 268 K CB 0.995 33.497 32.500 0.003 0.000 1.204 268 K HN -0.186 nan 8.250 nan 0.000 0.427 269 P HA -0.005 nan 4.420 nan 0.000 0.265 269 P C -0.563 176.730 177.300 -0.012 0.000 1.187 269 P CA 0.132 63.234 63.100 0.004 0.000 0.766 269 P CB 0.399 32.113 31.700 0.024 0.000 0.820 270 L N 2.653 123.852 121.223 -0.040 0.000 2.326 270 L HA 0.306 4.646 4.340 -0.001 0.000 0.278 270 L C 0.569 177.342 176.870 -0.162 0.000 1.092 270 L CA 0.039 54.828 54.840 -0.085 0.000 0.810 270 L CB 0.704 42.705 42.059 -0.096 0.000 1.153 270 L HN 0.296 nan 8.230 nan 0.000 0.439 271 T N 4.368 118.800 114.554 -0.202 0.000 2.791 271 T HA 0.479 4.828 4.350 -0.001 0.000 0.288 271 T C -0.452 174.069 174.700 -0.298 0.000 0.999 271 T CA -0.521 61.349 62.100 -0.384 0.000 0.952 271 T CB 1.159 69.848 68.868 -0.300 0.000 0.938 271 T HN 0.077 nan 8.240 nan 0.000 0.444 272 L N 4.010 125.021 121.223 -0.355 0.000 2.307 272 L HA 0.617 4.957 4.340 -0.001 0.000 0.284 272 L C 0.480 177.187 176.870 -0.271 0.000 1.023 272 L CA -0.380 54.284 54.840 -0.293 0.000 0.810 272 L CB 1.263 43.136 42.059 -0.310 0.000 1.231 272 L HN 0.548 nan 8.230 nan 0.000 0.423 273 R N 1.693 122.043 120.500 -0.250 0.000 2.854 273 R HA 0.316 4.656 4.340 -0.001 0.000 0.271 273 R C -0.454 175.707 176.300 -0.231 0.000 0.994 273 R CA -0.486 55.536 56.100 -0.130 0.000 0.945 273 R CB 1.466 31.747 30.300 -0.032 0.000 1.194 273 R HN 0.544 nan 8.270 nan 0.000 0.476 274 W N 0.885 122.269 121.300 0.139 0.000 3.239 274 W HA 0.119 4.778 4.660 -0.001 0.000 0.348 274 W C 0.677 177.246 176.519 0.084 0.000 1.183 274 W CA -0.146 57.275 57.345 0.126 0.000 1.819 274 W CB 0.684 30.246 29.460 0.170 0.000 1.091 274 W HN 0.500 nan 8.180 nan 0.000 0.629 275 E N 0.000 120.331 120.200 0.218 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.483 56.400 0.139 0.000 0.976 275 E CB 0.000 29.775 29.700 0.125 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440