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 1bk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDSFWFVQQW PPAVcSFQKS GScPGSGLRT FTIHGLWPQQ SGTSLTNcPG DATA SEQUENCE SPFDITKISH LQSQLNTLWP NVLRANNQQF WSHEWTKHGT cSESTFNQAA DATA SEQUENCE YFKLAVDMRN NYDIIGALRP HAAGPNGRTK SRQAIKGFLK AKFGKFPGLR DATA SEQUENCE cRTDPQTKVS YLVQVVAcFA QDGSTLIDcT RDTcGANFIF 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.735 175.800 -0.109 0.000 0.967 1 F CA 0.000 57.928 58.000 -0.119 0.000 1.383 1 F CB 0.000 38.881 39.000 -0.198 0.000 1.145 2 D N -0.037 120.308 120.400 -0.091 0.000 2.441 2 D HA 0.411 5.050 4.640 -0.002 0.000 0.210 2 D C 0.021 176.310 176.300 -0.018 0.000 1.102 2 D CA 0.704 54.625 54.000 -0.132 0.000 0.840 2 D CB 0.646 41.413 40.800 -0.056 0.000 0.990 2 D HN 0.860 nan 8.370 nan 0.000 0.505 3 S N -1.855 113.897 115.700 0.087 0.000 2.655 3 S HA 0.630 5.099 4.470 -0.002 0.000 0.266 3 S C -1.543 173.104 174.600 0.077 0.000 1.149 3 S CA -1.151 57.142 58.200 0.155 0.000 0.818 3 S CB 0.677 63.999 63.200 0.203 0.000 1.130 3 S HN -0.037 nan 8.310 nan 0.000 0.476 4 F N 0.043 120.209 119.950 0.360 0.000 2.563 4 F HA 0.712 5.238 4.527 -0.001 0.000 0.316 4 F C -1.206 174.866 175.800 0.454 0.000 1.076 4 F CA -0.409 57.775 58.000 0.307 0.000 0.921 4 F CB 1.690 40.800 39.000 0.183 0.000 1.209 4 F HN 0.619 nan 8.300 nan 0.000 0.462 5 W N 4.065 125.536 121.300 0.285 0.000 2.318 5 W HA 0.366 5.026 4.660 -0.001 0.000 0.315 5 W C -1.106 175.357 176.519 -0.094 0.000 1.033 5 W CA -1.498 55.882 57.345 0.058 0.000 1.275 5 W CB 1.167 30.617 29.460 -0.017 0.000 1.250 5 W HN 0.165 nan 8.180 nan 0.000 0.421 6 F N 5.615 125.506 119.950 -0.099 0.000 2.350 6 F HA 0.532 5.058 4.527 -0.002 0.000 0.365 6 F C -0.516 174.998 175.800 -0.476 0.000 1.122 6 F CA -1.361 56.442 58.000 -0.329 0.000 1.139 6 F CB 0.354 39.212 39.000 -0.237 0.000 1.220 6 F HN -0.094 nan 8.300 nan 0.000 0.499 7 V N 6.783 126.114 119.914 -0.972 0.000 2.383 7 V HA 0.357 4.476 4.120 -0.002 0.000 0.275 7 V C -0.187 175.400 176.094 -0.844 0.000 1.036 7 V CA -0.611 61.132 62.300 -0.928 0.000 0.889 7 V CB 1.046 32.212 31.823 -1.095 0.000 0.985 7 V HN 0.648 nan 8.190 nan 0.000 0.459 8 Q N 3.932 123.352 119.800 -0.633 0.000 2.306 8 Q HA 0.575 4.914 4.340 -0.002 0.000 0.265 8 Q C -0.632 175.426 176.000 0.096 0.000 1.022 8 Q CA -0.686 54.934 55.803 -0.305 0.000 0.853 8 Q CB 2.664 31.233 28.738 -0.283 0.000 1.327 8 Q HN 0.873 nan 8.270 nan 0.000 0.449 9 Q N 0.826 120.771 119.800 0.240 0.000 2.387 9 Q HA 0.374 4.712 4.340 -0.002 0.000 0.273 9 Q C -1.217 174.913 176.000 0.217 0.000 1.089 9 Q CA -0.846 55.117 55.803 0.265 0.000 0.824 9 Q CB 2.013 30.837 28.738 0.144 0.000 1.367 9 Q HN 0.734 nan 8.270 nan 0.000 0.443 10 W N 4.046 125.235 121.300 -0.185 0.000 2.317 10 W HA 0.252 4.911 4.660 -0.002 0.000 0.327 10 W C -2.424 173.994 176.519 -0.169 0.000 1.036 10 W CA -2.409 54.660 57.345 -0.460 0.000 1.419 10 W CB 1.197 30.437 29.460 -0.367 0.000 1.253 10 W HN 0.665 nan 8.180 nan 0.000 0.392 11 P HA -0.239 nan 4.420 nan 0.000 0.217 11 P C -1.458 175.586 177.300 -0.426 0.000 1.162 11 P CA 2.694 65.575 63.100 -0.364 0.000 0.901 11 P CB -0.808 30.689 31.700 -0.339 0.000 0.793 12 P HA -0.158 nan 4.420 nan 0.000 0.215 12 P C 1.495 178.621 177.300 -0.291 0.000 1.153 12 P CA 2.117 64.915 63.100 -0.505 0.000 0.853 12 P CB -0.692 30.626 31.700 -0.635 0.000 0.788 13 A N -0.536 122.163 122.820 -0.202 0.000 1.877 13 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 13 A C 2.377 180.050 177.584 0.149 0.000 1.186 13 A CA 1.835 53.915 52.037 0.073 0.000 0.620 13 A CB -1.743 17.514 19.000 0.429 0.000 0.822 13 A HN 0.021 nan 8.150 nan 0.000 0.443 14 V N -0.858 119.119 119.914 0.106 0.000 2.287 14 V HA -0.348 3.771 4.120 -0.002 0.000 0.248 14 V C 2.602 178.763 176.094 0.113 0.000 1.053 14 V CA 2.205 64.583 62.300 0.130 0.000 1.027 14 V CB -1.054 30.774 31.823 0.009 0.000 0.646 14 V HN 0.700 nan 8.190 nan 0.000 0.447 15 c N 0.582 119.168 118.600 -0.024 0.000 2.448 15 c HA -0.065 4.504 4.570 -0.002 0.000 0.280 15 c C 3.172 177.214 174.090 -0.080 0.000 1.398 15 c CA 0.978 57.272 56.329 -0.057 0.000 1.774 15 c CB -1.180 41.261 42.510 -0.114 0.000 1.888 15 c HN 0.792 nan 8.230 nan 0.000 0.519 16 S N 0.275 115.884 115.700 -0.152 0.000 2.442 16 S HA -0.106 4.363 4.470 -0.002 0.000 0.236 16 S C 1.243 175.604 174.600 -0.398 0.000 1.007 16 S CA 1.284 59.286 58.200 -0.330 0.000 0.965 16 S CB -0.762 62.111 63.200 -0.544 0.000 0.773 16 S HN 0.593 nan 8.310 nan 0.000 0.504 17 F N 1.376 121.254 119.950 -0.120 0.000 2.797 17 F HA 0.332 4.858 4.527 -0.001 0.000 0.302 17 F C 1.221 176.986 175.800 -0.058 0.000 1.130 17 F CA -0.003 57.951 58.000 -0.077 0.000 1.387 17 F CB 0.033 39.004 39.000 -0.048 0.000 1.107 17 F HN 0.141 nan 8.300 nan 0.000 0.577 18 Q N 1.648 121.481 119.800 0.055 0.000 2.571 18 Q HA 0.127 4.466 4.340 -0.002 0.000 0.222 18 Q C 0.592 176.578 176.000 -0.023 0.000 1.167 18 Q CA -0.026 55.787 55.803 0.016 0.000 0.966 18 Q CB 0.672 29.404 28.738 -0.009 0.000 1.274 18 Q HN 0.373 nan 8.270 nan 0.000 0.552 19 K N -0.098 120.292 120.400 -0.017 0.000 2.505 19 K HA 0.100 4.419 4.320 -0.002 0.000 0.192 19 K C 0.453 177.038 176.600 -0.026 0.000 1.025 19 K CA 0.021 56.288 56.287 -0.033 0.000 1.086 19 K CB 0.610 33.095 32.500 -0.026 0.000 0.840 19 K HN 0.120 nan 8.250 nan 0.000 0.514 20 S N -0.347 115.340 115.700 -0.022 0.000 2.548 20 S HA 0.573 5.042 4.470 -0.002 0.000 0.276 20 S C -0.390 174.195 174.600 -0.026 0.000 1.129 20 S CA 0.234 58.421 58.200 -0.021 0.000 0.931 20 S CB 1.438 64.630 63.200 -0.013 0.000 1.068 20 S HN 0.583 nan 8.310 nan 0.000 0.480 21 G N 2.690 111.472 108.800 -0.029 0.000 2.760 21 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.246 21 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.246 21 G C -0.177 174.699 174.900 -0.041 0.000 1.359 21 G CA -0.313 44.768 45.100 -0.033 0.000 0.861 21 G HN 1.873 nan 8.290 nan 0.000 0.541 22 S N -2.018 113.656 115.700 -0.044 0.000 2.617 22 S HA 0.617 5.086 4.470 -0.002 0.000 0.269 22 S C 0.104 174.668 174.600 -0.061 0.000 1.292 22 S CA 0.093 58.262 58.200 -0.052 0.000 1.010 22 S CB 1.954 65.124 63.200 -0.050 0.000 0.944 22 S HN 2.088 nan 8.310 nan 0.000 0.536 23 c N 3.235 121.793 118.600 -0.069 0.000 3.102 23 c HA 0.475 5.044 4.570 -0.002 0.000 0.363 23 c C -2.076 171.961 174.090 -0.089 0.000 1.048 23 c CA -1.167 55.113 56.329 -0.082 0.000 1.330 23 c CB 0.345 42.806 42.510 -0.082 0.000 1.771 23 c HN 0.798 nan 8.230 nan 0.000 0.526 24 P HA -0.062 nan 4.420 nan 0.000 0.218 24 P C 1.524 178.768 177.300 -0.094 0.000 1.146 24 P CA 1.865 64.916 63.100 -0.081 0.000 0.820 24 P CB 0.169 31.824 31.700 -0.076 0.000 0.778 25 G N -0.974 107.758 108.800 -0.113 0.000 2.509 25 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.218 25 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.218 25 G C 1.637 176.430 174.900 -0.178 0.000 1.124 25 G CA 0.496 45.511 45.100 -0.141 0.000 0.776 25 G HN 0.187 nan 8.290 nan 0.000 0.547 26 S N 0.319 115.927 115.700 -0.152 0.000 2.402 26 S HA -0.102 4.367 4.470 -0.002 0.000 0.233 26 S C 2.281 176.781 174.600 -0.166 0.000 1.030 26 S CA 1.287 59.390 58.200 -0.161 0.000 1.003 26 S CB -0.217 62.911 63.200 -0.121 0.000 0.813 26 S HN 0.539 nan 8.310 nan 0.000 0.477 27 G N -0.141 108.576 108.800 -0.138 0.000 3.088 27 G HA2 0.278 4.237 3.960 -0.002 0.000 0.217 27 G HA3 0.278 4.237 3.960 -0.002 0.000 0.217 27 G C 0.080 174.900 174.900 -0.134 0.000 1.159 27 G CA -0.207 44.821 45.100 -0.120 0.000 0.760 27 G HN 0.208 nan 8.290 nan 0.000 0.550 28 L N 1.045 122.160 121.223 -0.181 0.000 2.349 28 L HA 0.472 4.811 4.340 -0.002 0.000 0.275 28 L C 0.654 177.341 176.870 -0.305 0.000 1.115 28 L CA -0.251 54.479 54.840 -0.183 0.000 0.820 28 L CB 1.394 43.355 42.059 -0.162 0.000 1.135 28 L HN -0.009 nan 8.230 nan 0.000 0.445 29 R N 1.283 121.677 120.500 -0.175 0.000 2.700 29 R HA 0.315 4.654 4.340 -0.002 0.000 0.399 29 R C -0.224 176.161 176.300 0.142 0.000 1.115 29 R CA -0.081 55.941 56.100 -0.129 0.000 1.058 29 R CB 0.692 30.995 30.300 0.004 0.000 1.389 29 R HN 0.627 nan 8.270 nan 0.000 0.582 30 T N -0.705 113.928 114.554 0.131 0.000 2.868 30 T HA 0.480 4.828 4.350 -0.002 0.000 0.306 30 T C -1.222 173.713 174.700 0.391 0.000 1.224 30 T CA -0.482 61.855 62.100 0.395 0.000 1.012 30 T CB 0.965 69.989 68.868 0.260 0.000 1.221 30 T HN -0.001 nan 8.240 nan 0.000 0.499 31 F N 3.005 123.230 119.950 0.459 0.000 2.495 31 F HA 0.419 4.945 4.527 -0.002 0.000 0.365 31 F C 1.537 177.451 175.800 0.190 0.000 1.090 31 F CA 0.308 58.523 58.000 0.358 0.000 1.235 31 F CB 1.101 40.249 39.000 0.246 0.000 1.119 31 F HN 0.570 nan 8.300 nan 0.000 0.562 32 T N 1.549 116.273 114.554 0.283 0.000 2.940 32 T HA 0.666 5.015 4.350 -0.002 0.000 0.288 32 T C -0.266 174.476 174.700 0.071 0.000 1.045 32 T CA -0.979 61.230 62.100 0.183 0.000 1.018 32 T CB 1.321 70.294 68.868 0.175 0.000 1.151 32 T HN 0.331 nan 8.240 nan 0.000 0.529 33 I N 1.658 122.198 120.570 -0.050 0.000 2.496 33 I HA 0.171 4.340 4.170 -0.002 0.000 0.285 33 I C 1.532 177.467 176.117 -0.303 0.000 1.080 33 I CA -0.303 60.755 61.300 -0.403 0.000 1.404 33 I CB 0.678 38.182 38.000 -0.827 0.000 1.403 33 I HN 0.889 nan 8.210 nan 0.000 0.539 34 H N 4.885 123.742 119.070 -0.355 0.000 2.379 34 H HA 0.345 4.900 4.556 -0.002 0.000 0.308 34 H C 0.748 176.056 175.328 -0.033 0.000 1.047 34 H CA 0.426 56.505 56.048 0.053 0.000 1.371 34 H CB 0.801 30.599 29.762 0.060 0.000 1.449 34 H HN 0.696 nan 8.280 nan 0.000 0.564 35 G N 0.231 108.855 108.800 -0.293 0.000 2.451 35 G HA2 0.345 4.304 3.960 -0.002 0.000 0.292 35 G HA3 0.345 4.304 3.960 -0.002 0.000 0.292 35 G C -2.375 172.228 174.900 -0.494 0.000 1.427 35 G CA -0.675 44.290 45.100 -0.225 0.000 0.792 35 G HN 0.209 nan 8.290 nan 0.000 0.498 36 L N 0.762 121.902 121.223 -0.138 0.000 2.345 36 L HA 0.769 5.108 4.340 -0.002 0.000 0.274 36 L C -1.462 175.606 176.870 0.329 0.000 0.999 36 L CA -1.251 53.538 54.840 -0.084 0.000 0.849 36 L CB 0.610 42.441 42.059 -0.379 0.000 1.220 36 L HN 0.505 nan 8.230 nan 0.000 0.422 37 W N 6.399 127.755 121.300 0.093 0.000 2.294 37 W HA 0.486 5.145 4.660 -0.002 0.000 0.314 37 W C -2.333 174.265 176.519 0.132 0.000 1.044 37 W CA -3.329 54.038 57.345 0.037 0.000 1.284 37 W CB 0.523 29.874 29.460 -0.181 0.000 1.231 37 W HN 0.397 nan 8.180 nan 0.000 0.419 38 P HA 0.033 nan 4.420 nan 0.000 0.268 38 P C -0.035 177.223 177.300 -0.070 0.000 1.205 38 P CA 0.358 63.358 63.100 -0.166 0.000 0.771 38 P CB 0.922 32.360 31.700 -0.436 0.000 0.858 39 Q N 1.762 121.519 119.800 -0.072 0.000 2.359 39 Q HA 0.567 4.906 4.340 -0.002 0.000 0.275 39 Q C -0.836 175.156 176.000 -0.013 0.000 1.082 39 Q CA -0.666 55.081 55.803 -0.093 0.000 0.849 39 Q CB 2.544 31.187 28.738 -0.159 0.000 1.377 39 Q HN 0.350 nan 8.270 nan 0.000 0.452 40 Q N -0.332 119.439 119.800 -0.048 0.000 2.418 40 Q HA 0.275 4.614 4.340 -0.002 0.000 0.240 40 Q C -1.335 174.643 176.000 -0.037 0.000 0.859 40 Q CA 0.024 55.813 55.803 -0.023 0.000 0.916 40 Q CB 0.851 29.583 28.738 -0.010 0.000 1.448 40 Q HN 0.694 nan 8.270 nan 0.000 0.439 41 S N 2.794 118.481 115.700 -0.022 0.000 3.748 41 S HA -0.140 4.329 4.470 -0.002 0.000 0.329 41 S C 0.803 175.392 174.600 -0.017 0.000 1.104 41 S CA 1.276 59.467 58.200 -0.015 0.000 0.954 41 S CB -1.787 61.401 63.200 -0.020 0.000 0.910 41 S HN 1.853 nan 8.310 nan 0.000 0.494 42 G N -0.722 108.068 108.800 -0.017 0.000 2.160 42 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.251 42 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.251 42 G C 0.005 174.852 174.900 -0.088 0.000 1.008 42 G CA 0.733 45.825 45.100 -0.012 0.000 0.724 42 G HN 1.261 nan 8.290 nan 0.000 0.514 43 T N -0.595 113.874 114.554 -0.142 0.000 2.916 43 T HA 0.601 4.950 4.350 -0.002 0.000 0.305 43 T C 0.112 174.674 174.700 -0.230 0.000 1.119 43 T CA 0.394 62.386 62.100 -0.180 0.000 1.008 43 T CB 1.493 70.295 68.868 -0.109 0.000 1.129 43 T HN 0.339 nan 8.240 nan 0.000 0.480 44 S N 3.364 118.904 115.700 -0.266 0.000 2.505 44 S HA 0.403 4.872 4.470 -0.002 0.000 0.276 44 S C 0.046 174.549 174.600 -0.161 0.000 1.274 44 S CA -0.494 57.572 58.200 -0.224 0.000 1.053 44 S CB -0.086 62.975 63.200 -0.232 0.000 0.919 44 S HN 0.483 nan 8.310 nan 0.000 0.490 45 L N 4.354 125.504 121.223 -0.121 0.000 2.319 45 L HA 0.400 4.739 4.340 -0.002 0.000 0.280 45 L C 0.796 177.553 176.870 -0.187 0.000 1.099 45 L CA -0.293 54.471 54.840 -0.127 0.000 0.828 45 L CB 0.585 42.588 42.059 -0.093 0.000 1.150 45 L HN 0.680 nan 8.230 nan 0.000 0.442 46 T N -1.008 113.404 114.554 -0.236 0.000 2.896 46 T HA 0.360 4.709 4.350 -0.002 0.000 0.297 46 T C 0.028 174.556 174.700 -0.286 0.000 1.108 46 T CA -0.926 60.962 62.100 -0.354 0.000 1.004 46 T CB 1.648 70.255 68.868 -0.434 0.000 1.159 46 T HN 0.572 nan 8.240 nan 0.000 0.499 47 N N -0.469 118.032 118.700 -0.331 0.000 2.725 47 N HA -0.148 4.591 4.740 -0.002 0.000 0.251 47 N C -0.305 175.089 175.510 -0.193 0.000 1.031 47 N CA 0.491 53.392 53.050 -0.248 0.000 0.720 47 N CB -2.075 36.296 38.487 -0.193 0.000 0.930 47 N HN 0.794 nan 8.380 nan 0.000 0.543 48 c N 0.816 119.287 118.600 -0.215 0.000 2.601 48 c HA 0.309 4.878 4.570 -0.002 0.000 0.409 48 c C -1.360 172.645 174.090 -0.143 0.000 1.293 48 c CA -1.018 55.214 56.329 -0.162 0.000 2.101 48 c CB 0.451 42.860 42.510 -0.169 0.000 2.639 48 c HN 0.285 nan 8.230 nan 0.000 0.592 49 P HA 0.450 nan 4.420 nan 0.000 0.271 49 P C 0.204 177.475 177.300 -0.049 0.000 1.216 49 P CA 0.831 63.897 63.100 -0.057 0.000 0.771 49 P CB 0.512 32.193 31.700 -0.032 0.000 0.864 50 G N 0.714 109.503 108.800 -0.018 0.000 2.490 50 G HA2 0.347 4.306 3.960 -0.002 0.000 0.308 50 G HA3 0.347 4.306 3.960 -0.002 0.000 0.308 50 G C -1.168 173.807 174.900 0.124 0.000 1.286 50 G CA -0.533 44.585 45.100 0.031 0.000 0.825 50 G HN 0.309 nan 8.290 nan 0.000 0.479 51 S N 1.932 117.776 115.700 0.240 0.000 2.562 51 S HA 0.450 4.919 4.470 -0.002 0.000 0.281 51 S C -2.203 172.644 174.600 0.411 0.000 1.333 51 S CA -0.347 58.025 58.200 0.286 0.000 1.052 51 S CB 1.062 64.434 63.200 0.287 0.000 0.884 51 S HN 0.437 nan 8.310 nan 0.000 0.506 52 P HA 0.179 nan 4.420 nan 0.000 0.274 52 P C -0.247 177.224 177.300 0.285 0.000 1.231 52 P CA -0.641 62.630 63.100 0.285 0.000 0.790 52 P CB 0.286 32.084 31.700 0.163 0.000 0.951 53 F N 2.263 122.337 119.950 0.207 0.000 2.607 53 F HA 0.130 4.656 4.527 -0.002 0.000 0.374 53 F C 0.364 176.122 175.800 -0.070 0.000 1.104 53 F CA 0.635 58.630 58.000 -0.008 0.000 1.296 53 F CB 0.075 39.156 39.000 0.133 0.000 1.085 53 F HN 0.173 nan 8.300 nan 0.000 0.584 54 D N 6.258 126.086 120.400 -0.954 0.000 2.476 54 D HA 0.115 4.754 4.640 -0.002 0.000 0.251 54 D C 0.612 176.344 176.300 -0.945 0.000 1.291 54 D CA -0.418 53.167 54.000 -0.691 0.000 0.939 54 D CB 0.866 41.435 40.800 -0.386 0.000 1.221 54 D HN 0.538 nan 8.370 nan 0.000 0.567 55 I N 3.277 123.380 120.570 -0.777 0.000 2.423 55 I HA -0.186 3.982 4.170 -0.002 0.000 0.254 55 I C 2.157 178.091 176.117 -0.305 0.000 1.151 55 I CA 2.001 62.998 61.300 -0.505 0.000 1.421 55 I CB -0.129 37.804 38.000 -0.112 0.000 1.079 55 I HN 0.582 nan 8.210 nan 0.000 0.431 56 T N -2.831 111.579 114.554 -0.240 0.000 3.035 56 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 56 T C 1.820 176.439 174.700 -0.135 0.000 1.109 56 T CA 1.010 63.023 62.100 -0.143 0.000 1.119 56 T CB -0.413 68.392 68.868 -0.105 0.000 0.900 56 T HN 0.351 nan 8.240 nan 0.000 0.503 57 K N 0.875 121.145 120.400 -0.216 0.000 2.366 57 K HA 0.264 4.583 4.320 -0.002 0.000 0.198 57 K C 1.511 178.077 176.600 -0.056 0.000 1.044 57 K CA 0.871 57.068 56.287 -0.150 0.000 0.973 57 K CB -0.053 32.312 32.500 -0.226 0.000 0.767 57 K HN 0.698 nan 8.250 nan 0.000 0.475 58 I N -2.617 117.838 120.570 -0.191 0.000 3.833 58 I HA 0.165 4.334 4.170 -0.002 0.000 0.328 58 I C 1.430 177.387 176.117 -0.267 0.000 1.554 58 I CA -0.276 60.851 61.300 -0.288 0.000 1.116 58 I CB 0.699 38.371 38.000 -0.547 0.000 1.182 58 I HN -0.122 nan 8.210 nan 0.000 0.459 59 S N 1.764 117.437 115.700 -0.044 0.000 2.400 59 S HA -0.276 4.193 4.470 -0.002 0.000 0.232 59 S C 2.015 176.622 174.600 0.013 0.000 1.025 59 S CA 1.719 59.913 58.200 -0.011 0.000 0.993 59 S CB -0.951 62.264 63.200 0.026 0.000 0.808 59 S HN 0.771 nan 8.310 nan 0.000 0.478 60 H N 1.027 120.052 119.070 -0.075 0.000 2.559 60 H HA 0.254 4.809 4.556 -0.002 0.000 0.273 60 H C 1.386 176.683 175.328 -0.051 0.000 1.000 60 H CA 0.540 56.557 56.048 -0.050 0.000 1.195 60 H CB -0.532 29.205 29.762 -0.042 0.000 1.368 60 H HN 0.471 nan 8.280 nan 0.000 0.592 61 L N 1.502 122.442 121.223 -0.472 0.000 2.808 61 L HA 0.074 4.413 4.340 -0.002 0.000 0.246 61 L C 2.357 179.082 176.870 -0.242 0.000 1.153 61 L CA -0.019 54.603 54.840 -0.363 0.000 0.956 61 L CB 0.183 41.957 42.059 -0.474 0.000 1.270 61 L HN 0.188 nan 8.230 nan 0.000 0.528 62 Q N -0.405 119.296 119.800 -0.164 0.000 2.181 62 Q HA -0.219 4.119 4.340 -0.002 0.000 0.205 62 Q C 2.104 178.120 176.000 0.026 0.000 0.980 62 Q CA 1.967 57.732 55.803 -0.062 0.000 0.862 62 Q CB -0.302 28.453 28.738 0.029 0.000 0.905 62 Q HN 0.356 nan 8.270 nan 0.000 0.429 63 S N 0.562 116.272 115.700 0.016 0.000 2.355 63 S HA -0.181 4.288 4.470 -0.002 0.000 0.222 63 S C 1.911 176.549 174.600 0.064 0.000 1.031 63 S CA 1.387 59.618 58.200 0.052 0.000 0.993 63 S CB -0.048 63.175 63.200 0.039 0.000 0.859 63 S HN 0.502 nan 8.310 nan 0.000 0.453 64 Q N 0.825 120.641 119.800 0.027 0.000 2.084 64 Q HA 0.094 4.433 4.340 -0.002 0.000 0.202 64 Q C 2.230 178.283 176.000 0.088 0.000 0.978 64 Q CA 1.465 57.297 55.803 0.048 0.000 0.844 64 Q CB -0.340 28.405 28.738 0.011 0.000 0.898 64 Q HN 0.492 nan 8.270 nan 0.000 0.426 65 L N 0.397 121.625 121.223 0.009 0.000 2.093 65 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 65 L C 1.878 178.976 176.870 0.381 0.000 1.085 65 L CA 0.781 55.622 54.840 0.002 0.000 0.755 65 L CB -0.388 41.245 42.059 -0.711 0.000 0.904 65 L HN 0.336 nan 8.230 nan 0.000 0.435 66 N N -0.793 118.134 118.700 0.379 0.000 2.309 66 N HA -0.108 4.631 4.740 -0.002 0.000 0.182 66 N C 1.722 177.417 175.510 0.307 0.000 1.018 66 N CA 1.587 54.896 53.050 0.432 0.000 0.876 66 N CB 0.016 38.682 38.487 0.299 0.000 0.972 66 N HN 0.320 nan 8.380 nan 0.000 0.434 67 T N 0.993 115.690 114.554 0.239 0.000 2.901 67 T HA 0.160 4.509 4.350 -0.002 0.000 0.252 67 T C 2.047 176.880 174.700 0.222 0.000 1.035 67 T CA 0.457 62.672 62.100 0.192 0.000 1.142 67 T CB 0.174 69.126 68.868 0.141 0.000 0.869 67 T HN 0.096 nan 8.240 nan 0.000 0.442 68 L N -1.389 119.987 121.223 0.254 0.000 2.416 68 L HA 0.264 4.603 4.340 -0.002 0.000 0.216 68 L C 1.102 178.196 176.870 0.374 0.000 1.098 68 L CA 0.243 55.241 54.840 0.262 0.000 0.840 68 L CB 0.207 42.389 42.059 0.205 0.000 0.981 68 L HN 0.302 nan 8.230 nan 0.000 0.462 69 W N 3.160 124.642 121.300 0.302 0.000 1.710 69 W HA 0.348 5.006 4.660 -0.002 0.000 0.326 69 W C -2.605 174.312 176.519 0.662 0.000 0.801 69 W CA -2.747 54.869 57.345 0.453 0.000 2.715 69 W CB 0.275 29.967 29.460 0.386 0.000 1.934 69 W HN -0.112 nan 8.180 nan 0.000 0.609 70 P HA 0.022 nan 4.420 nan 0.000 0.276 70 P C -0.057 177.484 177.300 0.402 0.000 1.244 70 P CA -0.193 63.186 63.100 0.465 0.000 0.801 70 P CB 1.042 32.895 31.700 0.255 0.000 1.006 71 N N 1.368 120.149 118.700 0.135 0.000 2.430 71 N HA 0.051 4.790 4.740 -0.002 0.000 0.265 71 N C 0.985 176.378 175.510 -0.195 0.000 1.100 71 N CA -0.136 52.770 53.050 -0.240 0.000 0.961 71 N CB 0.456 38.781 38.487 -0.270 0.000 1.075 71 N HN 0.169 nan 8.380 nan 0.000 0.478 72 V N 2.601 122.362 119.914 -0.255 0.000 3.354 72 V HA 0.097 4.216 4.120 -0.002 0.000 0.258 72 V C 1.636 177.623 176.094 -0.178 0.000 1.159 72 V CA 0.791 62.991 62.300 -0.166 0.000 1.125 72 V CB -0.404 31.336 31.823 -0.138 0.000 0.774 72 V HN 0.528 nan 8.190 nan 0.000 0.464 73 L N -0.317 120.765 121.223 -0.235 0.000 2.354 73 L HA 0.357 4.696 4.340 -0.002 0.000 0.212 73 L C 1.258 178.035 176.870 -0.155 0.000 1.091 73 L CA 0.632 55.362 54.840 -0.182 0.000 0.828 73 L CB 0.033 41.973 42.059 -0.199 0.000 0.973 73 L HN 0.289 nan 8.230 nan 0.000 0.461 74 R N -1.301 119.093 120.500 -0.177 0.000 2.774 74 R HA 0.487 4.826 4.340 -0.002 0.000 0.272 74 R C -0.249 175.973 176.300 -0.131 0.000 1.000 74 R CA -0.334 55.684 56.100 -0.137 0.000 0.906 74 R CB 1.402 31.622 30.300 -0.133 0.000 1.227 74 R HN -0.159 nan 8.270 nan 0.000 0.468 75 A N 1.308 124.067 122.820 -0.101 0.000 2.281 75 A HA 0.023 4.342 4.320 -0.002 0.000 0.231 75 A C 0.174 177.695 177.584 -0.105 0.000 1.317 75 A CA 0.305 52.288 52.037 -0.090 0.000 0.959 75 A CB -0.696 18.264 19.000 -0.067 0.000 0.900 75 A HN 0.458 nan 8.150 nan 0.000 0.497 76 N N 0.506 119.126 118.700 -0.134 0.000 2.696 76 N HA 0.146 4.885 4.740 -0.002 0.000 0.246 76 N C -0.025 175.337 175.510 -0.247 0.000 1.057 76 N CA -0.412 52.541 53.050 -0.162 0.000 0.867 76 N CB 0.444 38.855 38.487 -0.127 0.000 1.141 76 N HN 0.159 nan 8.380 nan 0.000 0.517 77 N N 1.756 120.241 118.700 -0.359 0.000 2.106 77 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 77 N C 1.191 175.959 175.510 -1.237 0.000 1.029 77 N CA 1.249 53.884 53.050 -0.692 0.000 0.848 77 N CB 0.065 38.116 38.487 -0.727 0.000 1.007 77 N HN 0.629 nan 8.380 nan 0.000 0.423 78 Q N 0.524 119.734 119.800 -0.983 0.000 2.135 78 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 78 Q C 2.001 177.769 176.000 -0.388 0.000 0.981 78 Q CA 1.236 56.645 55.803 -0.658 0.000 0.856 78 Q CB -0.174 28.440 28.738 -0.207 0.000 0.902 78 Q HN 0.548 nan 8.270 nan 0.000 0.425 79 Q N -0.168 119.473 119.800 -0.264 0.000 2.167 79 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 79 Q C 1.789 177.780 176.000 -0.016 0.000 0.970 79 Q CA 0.877 56.610 55.803 -0.116 0.000 0.855 79 Q CB -0.051 28.645 28.738 -0.070 0.000 0.911 79 Q HN 0.293 nan 8.270 nan 0.000 0.438 80 F N -0.043 119.751 119.950 -0.259 0.000 2.113 80 F HA -0.153 4.373 4.527 -0.002 0.000 0.297 80 F C 1.359 177.182 175.800 0.037 0.000 1.103 80 F CA 0.932 58.887 58.000 -0.076 0.000 1.248 80 F CB -0.512 38.428 39.000 -0.099 0.000 0.999 80 F HN 0.219 nan 8.300 nan 0.000 0.475 81 W N -0.038 121.084 121.300 -0.296 0.000 2.358 81 W HA -0.108 4.550 4.660 -0.002 0.000 0.303 81 W C 2.966 179.143 176.519 -0.571 0.000 1.208 81 W CA 1.265 58.284 57.345 -0.544 0.000 1.274 81 W CB -1.909 27.189 29.460 -0.603 0.000 1.138 81 W HN 0.112 nan 8.180 nan 0.000 0.515 82 S N -1.038 114.262 115.700 -0.666 0.000 2.368 82 S HA -0.231 4.238 4.470 -0.002 0.000 0.225 82 S C 1.959 176.521 174.600 -0.064 0.000 1.030 82 S CA 1.715 59.470 58.200 -0.743 0.000 0.999 82 S CB -0.732 62.190 63.200 -0.463 0.000 0.844 82 S HN 0.323 nan 8.310 nan 0.000 0.459 83 H N 0.372 119.425 119.070 -0.027 0.000 2.353 83 H HA -0.017 4.538 4.556 -0.002 0.000 0.300 83 H C 1.960 177.371 175.328 0.137 0.000 1.090 83 H CA 1.698 57.798 56.048 0.087 0.000 1.327 83 H CB -0.100 29.764 29.762 0.171 0.000 1.383 83 H HN 0.385 nan 8.280 nan 0.000 0.508 84 E N 0.390 120.684 120.200 0.158 0.000 2.106 84 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 84 E C 2.210 178.946 176.600 0.226 0.000 0.984 84 E CA 0.472 57.025 56.400 0.256 0.000 0.806 84 E CB -0.597 29.334 29.700 0.385 0.000 0.750 84 E HN 0.661 nan 8.360 nan 0.000 0.458 85 W N 1.766 123.120 121.300 0.091 0.000 2.378 85 W HA -0.166 4.494 4.660 -0.001 0.000 0.313 85 W C 1.604 178.101 176.519 -0.037 0.000 1.197 85 W CA 1.928 59.308 57.345 0.059 0.000 1.304 85 W CB -0.303 29.364 29.460 0.346 0.000 1.148 85 W HN 0.010 nan 8.180 nan 0.000 0.494 86 T N 0.837 115.325 114.554 -0.111 0.000 2.788 86 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 86 T C 1.806 176.292 174.700 -0.358 0.000 1.044 86 T CA 1.931 63.894 62.100 -0.228 0.000 1.139 86 T CB -0.279 68.573 68.868 -0.027 0.000 0.867 86 T HN 0.166 nan 8.240 nan 0.000 0.454 87 K N -0.661 119.493 120.400 -0.409 0.000 2.211 87 K HA -0.017 4.302 4.320 -0.002 0.000 0.201 87 K C 1.874 178.042 176.600 -0.720 0.000 1.052 87 K CA 0.817 56.759 56.287 -0.576 0.000 0.973 87 K CB 0.209 32.266 32.500 -0.739 0.000 0.766 87 K HN 0.425 nan 8.250 nan 0.000 0.466 88 H N -2.249 116.625 119.070 -0.327 0.000 2.381 88 H HA 0.149 4.704 4.556 -0.002 0.000 0.252 88 H C 1.908 176.985 175.328 -0.419 0.000 0.920 88 H CA 0.719 56.607 56.048 -0.265 0.000 1.100 88 H CB -0.019 29.729 29.762 -0.023 0.000 1.435 88 H HN 0.286 nan 8.280 nan 0.000 0.454 89 G N 1.406 109.867 108.800 -0.565 0.000 2.469 89 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.220 89 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.220 89 G C 1.821 175.841 174.900 -1.467 0.000 1.136 89 G CA 2.141 46.395 45.100 -1.410 0.000 0.759 89 G HN 0.509 nan 8.290 nan 0.000 0.562 90 T N -1.644 112.081 114.554 -1.381 0.000 2.929 90 T HA -0.164 4.185 4.350 -0.002 0.000 0.271 90 T C 2.132 176.550 174.700 -0.471 0.000 1.085 90 T CA 1.316 62.868 62.100 -0.913 0.000 1.125 90 T CB -0.779 67.713 68.868 -0.627 0.000 0.874 90 T HN 0.239 nan 8.240 nan 0.000 0.494 91 c N 2.346 120.697 118.600 -0.415 0.000 2.491 91 c HA 0.202 4.771 4.570 -0.002 0.000 0.277 91 c C 2.572 176.522 174.090 -0.234 0.000 1.455 91 c CA 0.497 56.675 56.329 -0.252 0.000 1.758 91 c CB -1.468 40.912 42.510 -0.217 0.000 1.745 91 c HN 0.789 nan 8.230 nan 0.000 0.558 92 S N -0.809 114.722 115.700 -0.282 0.000 2.730 92 S HA 0.098 4.567 4.470 -0.002 0.000 0.244 92 S C 0.984 175.661 174.600 0.129 0.000 1.022 92 S CA -0.098 57.965 58.200 -0.229 0.000 1.014 92 S CB -0.454 62.521 63.200 -0.375 0.000 0.963 92 S HN 0.638 nan 8.310 nan 0.000 0.540 93 E N 2.570 122.796 120.200 0.043 0.000 2.265 93 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 93 E C 1.806 178.518 176.600 0.186 0.000 0.996 93 E CA 1.376 57.880 56.400 0.174 0.000 0.832 93 E CB -0.196 29.578 29.700 0.124 0.000 0.756 93 E HN 0.737 nan 8.360 nan 0.000 0.491 94 S N -0.836 114.963 115.700 0.164 0.000 2.442 94 S HA -0.156 4.313 4.470 -0.002 0.000 0.236 94 S C 1.911 176.585 174.600 0.122 0.000 1.007 94 S CA 1.527 59.810 58.200 0.137 0.000 0.965 94 S CB -0.242 63.040 63.200 0.137 0.000 0.773 94 S HN 0.409 nan 8.310 nan 0.000 0.504 95 T N -3.481 111.169 114.554 0.161 0.000 2.966 95 T HA 0.431 4.780 4.350 -0.002 0.000 0.254 95 T C -0.182 174.373 174.700 -0.241 0.000 0.961 95 T CA -0.498 61.578 62.100 -0.041 0.000 0.915 95 T CB -0.123 68.698 68.868 -0.078 0.000 1.186 95 T HN 0.225 nan 8.240 nan 0.000 0.505 96 F N 3.983 124.081 119.950 0.246 0.000 2.445 96 F HA 0.539 5.065 4.527 -0.002 0.000 0.348 96 F C 0.149 176.119 175.800 0.284 0.000 1.125 96 F CA -1.617 56.536 58.000 0.255 0.000 0.983 96 F CB 1.130 40.316 39.000 0.310 0.000 1.198 96 F HN 0.152 nan 8.300 nan 0.000 0.436 97 N N 1.215 120.130 118.700 0.359 0.000 2.317 97 N HA 0.043 4.782 4.740 -0.002 0.000 0.245 97 N C 0.984 176.686 175.510 0.321 0.000 1.294 97 N CA -0.468 52.764 53.050 0.304 0.000 0.924 97 N CB 0.456 39.040 38.487 0.161 0.000 1.186 97 N HN 0.695 nan 8.380 nan 0.000 0.495 98 Q N -0.541 119.287 119.800 0.047 0.000 2.112 98 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 98 Q C 1.744 177.817 176.000 0.122 0.000 0.987 98 Q CA 2.277 57.887 55.803 -0.321 0.000 0.858 98 Q CB -0.450 27.768 28.738 -0.867 0.000 0.905 98 Q HN 0.797 nan 8.270 nan 0.000 0.420 99 A N 0.520 123.393 122.820 0.089 0.000 1.877 99 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 99 A C 2.240 179.962 177.584 0.230 0.000 1.186 99 A CA 1.785 53.917 52.037 0.158 0.000 0.620 99 A CB -0.896 18.188 19.000 0.139 0.000 0.822 99 A HN 0.545 nan 8.150 nan 0.000 0.443 100 A N -1.744 121.226 122.820 0.251 0.000 1.969 100 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 100 A C 2.102 179.835 177.584 0.249 0.000 1.169 100 A CA 1.572 53.772 52.037 0.272 0.000 0.635 100 A CB -0.740 18.475 19.000 0.359 0.000 0.810 100 A HN 0.742 nan 8.150 nan 0.000 0.445 101 Y N -0.631 119.776 120.300 0.179 0.000 2.145 101 Y HA -0.204 4.345 4.550 -0.002 0.000 0.286 101 Y C 1.861 177.699 175.900 -0.103 0.000 1.145 101 Y CA 1.992 60.098 58.100 0.010 0.000 1.148 101 Y CB -0.463 38.135 38.460 0.230 0.000 0.981 101 Y HN 0.265 nan 8.280 nan 0.000 0.507 102 F N 0.458 120.450 119.950 0.069 0.000 2.259 102 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 102 F C 2.363 178.093 175.800 -0.117 0.000 1.088 102 F CA 1.625 59.599 58.000 -0.043 0.000 1.358 102 F CB -0.396 38.560 39.000 -0.073 0.000 1.040 102 F HN 0.006 nan 8.300 nan 0.000 0.505 103 K N 0.636 121.069 120.400 0.054 0.000 2.097 103 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 103 K C 1.909 178.419 176.600 -0.150 0.000 1.050 103 K CA 1.094 57.366 56.287 -0.024 0.000 0.938 103 K CB -0.692 31.828 32.500 0.034 0.000 0.718 103 K HN 0.132 nan 8.250 nan 0.000 0.442 104 L N 0.763 121.832 121.223 -0.256 0.000 1.989 104 L HA -0.064 4.275 4.340 -0.002 0.000 0.211 104 L C 2.216 178.716 176.870 -0.617 0.000 1.071 104 L CA 2.304 56.860 54.840 -0.474 0.000 0.749 104 L CB -1.265 40.378 42.059 -0.694 0.000 0.890 104 L HN 0.290 nan 8.230 nan 0.000 0.431 105 A N -1.406 121.046 122.820 -0.612 0.000 1.908 105 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 105 A C 2.308 179.648 177.584 -0.406 0.000 1.181 105 A CA 2.148 53.817 52.037 -0.612 0.000 0.627 105 A CB -1.128 17.622 19.000 -0.417 0.000 0.818 105 A HN 0.313 nan 8.150 nan 0.000 0.445 106 V N 0.444 120.245 119.914 -0.187 0.000 2.343 106 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 106 V C 2.208 178.215 176.094 -0.144 0.000 1.051 106 V CA 2.342 64.591 62.300 -0.085 0.000 1.036 106 V CB -0.791 31.018 31.823 -0.023 0.000 0.654 106 V HN 0.496 nan 8.190 nan 0.000 0.451 107 D N -0.482 119.791 120.400 -0.212 0.000 2.117 107 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 107 D C 2.199 178.336 176.300 -0.272 0.000 0.987 107 D CA 1.379 55.261 54.000 -0.197 0.000 0.829 107 D CB -0.236 40.443 40.800 -0.201 0.000 0.961 107 D HN 0.340 nan 8.370 nan 0.000 0.460 108 M N -0.053 119.223 119.600 -0.540 0.000 2.080 108 M HA -0.188 4.291 4.480 -0.002 0.000 0.260 108 M C 2.209 178.291 176.300 -0.364 0.000 1.068 108 M CA 1.203 56.058 55.300 -0.743 0.000 1.109 108 M CB -0.040 31.504 32.600 -1.759 0.000 1.342 108 M HN -0.124 nan 8.290 nan 0.000 0.405 109 R N 1.031 121.402 120.500 -0.215 0.000 2.081 109 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 109 R C 1.513 177.886 176.300 0.121 0.000 1.131 109 R CA 1.721 57.929 56.100 0.181 0.000 0.960 109 R CB -0.749 29.675 30.300 0.207 0.000 0.856 109 R HN 0.348 nan 8.270 nan 0.000 0.436 110 N N 0.481 119.206 118.700 0.042 0.000 2.453 110 N HA -0.072 4.667 4.740 -0.002 0.000 0.183 110 N C 0.299 175.855 175.510 0.076 0.000 1.041 110 N CA 0.835 53.920 53.050 0.059 0.000 0.900 110 N CB -0.088 38.416 38.487 0.028 0.000 0.961 110 N HN 0.312 nan 8.380 nan 0.000 0.443 111 N N -0.714 118.027 118.700 0.069 0.000 2.205 111 N HA -0.017 4.722 4.740 -0.002 0.000 0.201 111 N C -0.736 174.872 175.510 0.163 0.000 1.128 111 N CA 0.055 53.172 53.050 0.112 0.000 0.867 111 N CB 0.512 39.048 38.487 0.081 0.000 0.996 111 N HN 0.195 nan 8.380 nan 0.000 0.503 112 Y N 1.216 121.501 120.300 -0.025 0.000 2.584 112 Y HA 0.156 4.705 4.550 -0.002 0.000 0.358 112 Y C -0.741 175.134 175.900 -0.041 0.000 1.028 112 Y CA -1.127 56.822 58.100 -0.252 0.000 1.148 112 Y CB 0.156 38.433 38.460 -0.306 0.000 1.126 112 Y HN -0.198 nan 8.280 nan 0.000 0.658 113 D N 3.396 123.893 120.400 0.161 0.000 2.402 113 D HA 0.127 4.766 4.640 -0.002 0.000 0.235 113 D C 1.100 177.495 176.300 0.159 0.000 1.226 113 D CA 0.422 54.525 54.000 0.172 0.000 0.918 113 D CB 0.375 41.269 40.800 0.156 0.000 1.043 113 D HN 0.621 nan 8.370 nan 0.000 0.506 114 I N 3.478 124.088 120.570 0.067 0.000 2.113 114 I HA -0.268 3.901 4.170 -0.002 0.000 0.238 114 I C 2.049 178.202 176.117 0.061 0.000 1.070 114 I CA 0.554 61.837 61.300 -0.029 0.000 1.332 114 I CB -0.083 37.640 38.000 -0.461 0.000 1.044 114 I HN 0.478 nan 8.210 nan 0.000 0.402 115 I N 0.983 121.647 120.570 0.157 0.000 2.286 115 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 115 I C 2.654 178.815 176.117 0.072 0.000 1.115 115 I CA 1.770 63.169 61.300 0.164 0.000 1.392 115 I CB -2.011 36.117 38.000 0.213 0.000 1.065 115 I HN 0.294 nan 8.210 nan 0.000 0.418 116 G N 0.572 109.412 108.800 0.066 0.000 2.443 116 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.219 116 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.219 116 G C 1.799 176.661 174.900 -0.063 0.000 1.131 116 G CA 0.812 45.916 45.100 0.007 0.000 0.775 116 G HN 0.498 nan 8.290 nan 0.000 0.547 117 A N -0.011 122.781 122.820 -0.046 0.000 2.021 117 A HA 0.360 4.679 4.320 -0.002 0.000 0.216 117 A C 2.283 179.815 177.584 -0.088 0.000 1.163 117 A CA 0.597 52.564 52.037 -0.116 0.000 0.676 117 A CB -0.104 18.818 19.000 -0.131 0.000 0.818 117 A HN 0.338 nan 8.150 nan 0.000 0.453 118 L N -1.635 119.560 121.223 -0.047 0.000 2.253 118 L HA 0.064 4.403 4.340 -0.002 0.000 0.205 118 L C 2.583 179.341 176.870 -0.186 0.000 1.078 118 L CA 0.616 55.414 54.840 -0.069 0.000 0.805 118 L CB -0.453 41.654 42.059 0.079 0.000 0.963 118 L HN 0.383 nan 8.230 nan 0.000 0.459 119 R N 1.076 121.492 120.500 -0.140 0.000 2.113 119 R HA -0.196 4.143 4.340 -0.002 0.000 0.244 119 R C -0.479 175.676 176.300 -0.242 0.000 1.142 119 R CA 2.104 58.115 56.100 -0.148 0.000 0.953 119 R CB -1.231 29.012 30.300 -0.094 0.000 0.860 119 R HN 0.267 nan 8.270 nan 0.000 0.438 120 P HA -0.080 nan 4.420 nan 0.000 0.223 120 P C -0.020 176.972 177.300 -0.514 0.000 1.151 120 P CA 1.206 64.026 63.100 -0.466 0.000 0.787 120 P CB -0.019 31.337 31.700 -0.573 0.000 0.788 121 H N -1.064 117.806 119.070 -0.334 0.000 2.505 121 H HA 0.536 5.091 4.556 -0.002 0.000 0.289 121 H C 0.973 176.094 175.328 -0.345 0.000 1.052 121 H CA 0.002 55.777 56.048 -0.455 0.000 1.156 121 H CB -0.226 28.864 29.762 -1.120 0.000 1.507 121 H HN 0.001 nan 8.280 nan 0.000 0.548 122 A N 0.837 123.564 122.820 -0.156 0.000 2.860 122 A HA -0.214 4.105 4.320 -0.002 0.000 0.267 122 A C 1.623 179.179 177.584 -0.046 0.000 1.421 122 A CA 0.939 52.931 52.037 -0.076 0.000 0.831 122 A CB -2.078 16.907 19.000 -0.025 0.000 1.041 122 A HN 0.573 nan 8.150 nan 0.000 0.623 123 A N -0.566 122.200 122.820 -0.089 0.000 2.465 123 A HA 0.585 4.904 4.320 -0.002 0.000 0.255 123 A C 1.288 178.939 177.584 0.112 0.000 1.274 123 A CA 1.144 53.204 52.037 0.039 0.000 0.920 123 A CB -0.480 18.537 19.000 0.029 0.000 1.033 123 A HN 2.079 nan 8.150 nan 0.000 0.516 124 G N 1.070 109.879 108.800 0.016 0.000 2.667 124 G HA2 0.427 4.386 3.960 -0.002 0.000 0.250 124 G HA3 0.427 4.386 3.960 -0.002 0.000 0.250 124 G C -2.470 172.319 174.900 -0.185 0.000 1.212 124 G CA -1.017 44.071 45.100 -0.020 0.000 0.874 124 G HN 0.202 nan 8.290 nan 0.000 0.561 125 P HA 0.141 nan 4.420 nan 0.000 0.271 125 P C -0.531 176.577 177.300 -0.321 0.000 1.216 125 P CA -0.193 62.366 63.100 -0.902 0.000 0.771 125 P CB 1.130 32.013 31.700 -1.361 0.000 0.864 126 N N 1.112 119.692 118.700 -0.200 0.000 2.162 126 N HA 0.112 4.851 4.740 -0.002 0.000 0.232 126 N C 0.886 176.394 175.510 -0.003 0.000 1.361 126 N CA 0.082 53.094 53.050 -0.062 0.000 0.786 126 N CB -0.555 37.908 38.487 -0.039 0.000 1.290 126 N HN 0.576 nan 8.380 nan 0.000 0.505 127 G N 0.386 109.201 108.800 0.024 0.000 2.168 127 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.257 127 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.257 127 G C -0.091 174.860 174.900 0.084 0.000 0.997 127 G CA 0.542 45.703 45.100 0.102 0.000 0.708 127 G HN 0.523 nan 8.290 nan 0.000 0.520 128 R N -0.753 119.783 120.500 0.060 0.000 2.875 128 R HA 0.568 4.907 4.340 -0.002 0.000 0.251 128 R C 0.107 176.431 176.300 0.041 0.000 1.123 128 R CA -0.432 55.692 56.100 0.039 0.000 1.064 128 R CB 0.699 31.012 30.300 0.022 0.000 1.205 128 R HN 0.149 nan 8.270 nan 0.000 0.503 129 T N 2.547 117.098 114.554 -0.004 0.000 2.916 129 T HA 0.147 4.496 4.350 -0.002 0.000 0.303 129 T C -0.032 174.616 174.700 -0.087 0.000 1.025 129 T CA 0.061 62.127 62.100 -0.057 0.000 1.142 129 T CB 0.392 69.216 68.868 -0.073 0.000 0.947 129 T HN 0.122 nan 8.240 nan 0.000 0.544 130 K N 1.506 121.765 120.400 -0.236 0.000 2.385 130 K HA 0.508 4.827 4.320 -0.002 0.000 0.248 130 K C -0.301 175.940 176.600 -0.598 0.000 0.955 130 K CA -0.746 55.363 56.287 -0.298 0.000 0.816 130 K CB 2.304 34.719 32.500 -0.142 0.000 1.250 130 K HN 0.569 nan 8.250 nan 0.000 0.434 131 S N 0.951 116.439 115.700 -0.352 0.000 2.480 131 S HA 0.172 4.641 4.470 -0.002 0.000 0.286 131 S C 1.112 175.569 174.600 -0.239 0.000 1.180 131 S CA -0.452 57.565 58.200 -0.306 0.000 1.075 131 S CB 1.180 64.290 63.200 -0.150 0.000 0.996 131 S HN 0.694 nan 8.310 nan 0.000 0.487 132 R N 3.219 123.631 120.500 -0.147 0.000 2.091 132 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 132 R C 1.998 178.327 176.300 0.047 0.000 1.136 132 R CA 2.083 58.279 56.100 0.160 0.000 0.959 132 R CB -0.338 30.084 30.300 0.203 0.000 0.856 132 R HN 0.847 nan 8.270 nan 0.000 0.437 133 Q N -0.522 119.254 119.800 -0.040 0.000 2.084 133 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 133 Q C 2.139 178.068 176.000 -0.118 0.000 0.978 133 Q CA 1.603 57.359 55.803 -0.080 0.000 0.844 133 Q CB -0.071 28.609 28.738 -0.096 0.000 0.898 133 Q HN 0.467 nan 8.270 nan 0.000 0.426 134 A N 0.985 123.717 122.820 -0.148 0.000 1.855 134 A HA -0.176 4.143 4.320 -0.002 0.000 0.215 134 A C 1.967 179.395 177.584 -0.261 0.000 1.191 134 A CA 1.126 52.978 52.037 -0.308 0.000 0.613 134 A CB -0.491 18.413 19.000 -0.160 0.000 0.829 134 A HN 0.238 nan 8.150 nan 0.000 0.442 135 I N 0.170 120.774 120.570 0.056 0.000 2.163 135 I HA -0.224 3.945 4.170 -0.002 0.000 0.243 135 I C 2.263 178.472 176.117 0.154 0.000 1.085 135 I CA 1.684 63.117 61.300 0.222 0.000 1.347 135 I CB -1.306 36.858 38.000 0.272 0.000 1.044 135 I HN 0.359 nan 8.210 nan 0.000 0.408 136 K N 0.405 120.870 120.400 0.107 0.000 2.097 136 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 136 K C 2.164 178.893 176.600 0.214 0.000 1.049 136 K CA 1.393 57.783 56.287 0.171 0.000 0.933 136 K CB -0.499 32.078 32.500 0.127 0.000 0.717 136 K HN 0.441 nan 8.250 nan 0.000 0.442 137 G N 0.628 109.462 108.800 0.056 0.000 2.402 137 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 137 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 137 G C 1.195 176.028 174.900 -0.112 0.000 1.162 137 G CA 0.485 45.559 45.100 -0.043 0.000 0.777 137 G HN 0.104 nan 8.290 nan 0.000 0.539 138 F N 0.737 120.678 119.950 -0.016 0.000 2.146 138 F HA 0.135 4.661 4.527 -0.002 0.000 0.298 138 F C 2.616 178.383 175.800 -0.055 0.000 1.096 138 F CA 0.414 58.370 58.000 -0.072 0.000 1.275 138 F CB -0.591 38.415 39.000 0.009 0.000 1.008 138 F HN 0.024 nan 8.300 nan 0.000 0.480 139 L N -0.131 121.211 121.223 0.197 0.000 2.093 139 L HA -0.204 4.134 4.340 -0.002 0.000 0.208 139 L C 2.452 179.371 176.870 0.082 0.000 1.085 139 L CA 1.482 56.420 54.840 0.163 0.000 0.755 139 L CB -0.619 41.581 42.059 0.235 0.000 0.904 139 L HN 0.110 nan 8.230 nan 0.000 0.435 140 K N 0.792 121.185 120.400 -0.012 0.000 2.097 140 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 140 K C 2.069 178.552 176.600 -0.195 0.000 1.050 140 K CA 1.344 57.504 56.287 -0.212 0.000 0.938 140 K CB -0.117 32.008 32.500 -0.624 0.000 0.718 140 K HN 0.184 nan 8.250 nan 0.000 0.442 141 A N 1.123 123.855 122.820 -0.146 0.000 1.877 141 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 141 A C 2.111 179.589 177.584 -0.176 0.000 1.186 141 A CA 2.013 53.969 52.037 -0.135 0.000 0.620 141 A CB -0.557 18.394 19.000 -0.082 0.000 0.822 141 A HN 0.389 nan 8.150 nan 0.000 0.443 142 K N -1.267 118.969 120.400 -0.275 0.000 2.076 142 K HA 0.039 4.358 4.320 -0.002 0.000 0.204 142 K C 1.118 177.326 176.600 -0.654 0.000 1.051 142 K CA 1.499 57.464 56.287 -0.537 0.000 0.949 142 K CB -0.377 31.606 32.500 -0.862 0.000 0.726 142 K HN 0.366 nan 8.250 nan 0.000 0.443 143 F N -1.024 118.837 119.950 -0.148 0.000 2.746 143 F HA 0.337 4.862 4.527 -0.002 0.000 0.297 143 F C 1.600 177.339 175.800 -0.101 0.000 1.113 143 F CA 0.403 58.322 58.000 -0.135 0.000 1.367 143 F CB 0.658 39.550 39.000 -0.180 0.000 1.111 143 F HN 0.293 nan 8.300 nan 0.000 0.590 144 G N -0.406 108.381 108.800 -0.021 0.000 2.234 144 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.235 144 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.235 144 G C 0.413 175.230 174.900 -0.138 0.000 0.997 144 G CA -0.074 44.980 45.100 -0.075 0.000 0.623 144 G HN 0.179 nan 8.290 nan 0.000 0.514 145 K N -0.582 119.747 120.400 -0.117 0.000 2.480 145 K HA 0.662 4.981 4.320 -0.002 0.000 0.258 145 K C -0.998 175.494 176.600 -0.180 0.000 0.990 145 K CA -0.981 55.198 56.287 -0.180 0.000 0.857 145 K CB 1.168 33.617 32.500 -0.086 0.000 1.384 145 K HN -0.005 nan 8.250 nan 0.000 0.446 146 F N 3.239 123.181 119.950 -0.014 0.000 2.456 146 F HA 0.233 4.759 4.527 -0.002 0.000 0.358 146 F C -1.448 174.313 175.800 -0.064 0.000 1.095 146 F CA -1.490 56.494 58.000 -0.027 0.000 1.216 146 F CB 0.361 39.336 39.000 -0.042 0.000 1.125 146 F HN 0.216 nan 8.300 nan 0.000 0.549 147 P HA 0.343 nan 4.420 nan 0.000 0.281 147 P C -0.593 176.643 177.300 -0.106 0.000 1.281 147 P CA -0.566 62.520 63.100 -0.024 0.000 0.811 147 P CB 1.269 32.982 31.700 0.023 0.000 1.154 148 G N 0.423 109.064 108.800 -0.265 0.000 2.372 148 G HA2 0.605 4.564 3.960 -0.002 0.000 0.323 148 G HA3 0.605 4.564 3.960 -0.002 0.000 0.323 148 G C -0.939 173.789 174.900 -0.287 0.000 1.152 148 G CA -0.692 44.218 45.100 -0.316 0.000 0.906 148 G HN 0.341 nan 8.290 nan 0.000 0.460 149 L N 2.563 123.653 121.223 -0.221 0.000 2.322 149 L HA 0.592 4.931 4.340 -0.002 0.000 0.281 149 L C 0.031 176.771 176.870 -0.216 0.000 1.014 149 L CA -0.923 53.773 54.840 -0.239 0.000 0.815 149 L CB 1.764 43.682 42.059 -0.234 0.000 1.247 149 L HN 0.374 nan 8.230 nan 0.000 0.421 150 R N 2.433 122.808 120.500 -0.209 0.000 2.494 150 R HA 0.658 4.997 4.340 -0.002 0.000 0.305 150 R C -1.286 174.940 176.300 -0.124 0.000 0.959 150 R CA -0.559 55.468 56.100 -0.121 0.000 0.864 150 R CB 2.048 32.316 30.300 -0.053 0.000 1.159 150 R HN 0.562 nan 8.270 nan 0.000 0.446 151 c N 1.172 119.727 118.600 -0.076 0.000 2.848 151 c HA 0.630 5.199 4.570 -0.002 0.000 0.317 151 c C -0.053 174.047 174.090 0.018 0.000 1.260 151 c CA -0.709 55.603 56.329 -0.028 0.000 1.656 151 c CB 2.325 44.818 42.510 -0.027 0.000 2.174 151 c HN 0.760 nan 8.230 nan 0.000 0.479 152 R N 0.109 120.657 120.500 0.079 0.000 2.673 152 R HA 0.585 4.924 4.340 -0.002 0.000 0.281 152 R C -1.321 175.138 176.300 0.264 0.000 0.991 152 R CA -0.302 55.781 56.100 -0.028 0.000 0.896 152 R CB 2.259 32.228 30.300 -0.551 0.000 1.201 152 R HN 0.732 nan 8.270 nan 0.000 0.457 153 T N 1.341 116.030 114.554 0.226 0.000 2.767 153 T HA 0.070 4.419 4.350 -0.002 0.000 0.284 153 T C -0.480 174.516 174.700 0.494 0.000 0.973 153 T CA -0.489 61.819 62.100 0.346 0.000 0.996 153 T CB 0.948 69.933 68.868 0.195 0.000 0.927 153 T HN 0.369 nan 8.240 nan 0.000 0.456 154 D N 4.082 124.815 120.400 0.554 0.000 2.417 154 D HA 0.051 4.690 4.640 -0.002 0.000 0.250 154 D C -1.501 174.950 176.300 0.251 0.000 1.166 154 D CA -1.694 52.546 54.000 0.399 0.000 0.881 154 D CB 1.584 42.529 40.800 0.241 0.000 1.164 154 D HN 0.164 nan 8.370 nan 0.000 0.467 155 P HA -0.039 nan 4.420 nan 0.000 0.229 155 P C 0.812 178.171 177.300 0.098 0.000 1.160 155 P CA 0.791 63.974 63.100 0.138 0.000 0.777 155 P CB 0.524 32.297 31.700 0.123 0.000 0.814 156 Q N -0.819 119.035 119.800 0.089 0.000 2.134 156 Q HA -0.020 4.319 4.340 -0.002 0.000 0.195 156 Q C 2.022 178.061 176.000 0.065 0.000 0.958 156 Q CA 1.948 57.787 55.803 0.061 0.000 0.840 156 Q CB -0.938 27.824 28.738 0.040 0.000 0.918 156 Q HN 0.285 nan 8.270 nan 0.000 0.467 157 T N -3.067 111.537 114.554 0.084 0.000 3.022 157 T HA 0.178 4.527 4.350 -0.002 0.000 0.250 157 T C 0.389 175.143 174.700 0.090 0.000 1.060 157 T CA -0.102 62.048 62.100 0.082 0.000 1.013 157 T CB 0.323 69.247 68.868 0.093 0.000 0.982 157 T HN 0.010 nan 8.240 nan 0.000 0.508 158 K N 0.242 120.710 120.400 0.115 0.000 3.341 158 K HA -0.107 4.212 4.320 -0.002 0.000 0.305 158 K C -0.089 176.578 176.600 0.112 0.000 1.270 158 K CA 0.383 56.737 56.287 0.112 0.000 0.897 158 K CB -2.698 29.848 32.500 0.077 0.000 1.264 158 K HN 0.495 nan 8.250 nan 0.000 0.468 159 V N 1.278 121.269 119.914 0.129 0.000 2.607 159 V HA 0.240 4.359 4.120 -0.002 0.000 0.289 159 V C 0.908 177.061 176.094 0.100 0.000 1.053 159 V CA -0.355 61.977 62.300 0.053 0.000 0.996 159 V CB 1.804 33.608 31.823 -0.032 0.000 0.995 159 V HN 0.301 nan 8.190 nan 0.000 0.476 160 S N 3.828 119.545 115.700 0.029 0.000 2.480 160 S HA 0.633 5.102 4.470 -0.002 0.000 0.286 160 S C -1.183 173.453 174.600 0.060 0.000 1.180 160 S CA -0.363 57.924 58.200 0.144 0.000 1.075 160 S CB 0.217 63.512 63.200 0.159 0.000 0.996 160 S HN 0.460 nan 8.310 nan 0.000 0.487 161 Y N 2.892 123.380 120.300 0.313 0.000 2.446 161 Y HA 0.502 5.051 4.550 -0.002 0.000 0.345 161 Y C -0.070 175.952 175.900 0.204 0.000 0.984 161 Y CA -1.032 57.267 58.100 0.331 0.000 1.058 161 Y CB 1.381 40.082 38.460 0.401 0.000 1.220 161 Y HN 0.598 nan 8.280 nan 0.000 0.455 162 L N 4.252 125.634 121.223 0.266 0.000 2.360 162 L HA 0.309 4.648 4.340 -0.002 0.000 0.276 162 L C 0.430 177.413 176.870 0.188 0.000 1.121 162 L CA 0.209 54.995 54.840 -0.089 0.000 0.845 162 L CB 0.622 42.423 42.059 -0.430 0.000 1.143 162 L HN 0.697 nan 8.230 nan 0.000 0.452 163 V N 1.074 121.063 119.914 0.126 0.000 3.359 163 V HA 0.432 4.551 4.120 -0.002 0.000 0.245 163 V C 0.502 176.718 176.094 0.204 0.000 1.247 163 V CA 0.062 62.493 62.300 0.219 0.000 1.145 163 V CB -0.307 31.611 31.823 0.159 0.000 0.906 163 V HN 0.809 nan 8.190 nan 0.000 0.464 164 Q N -0.077 119.783 119.800 0.101 0.000 2.416 164 Q HA 0.773 5.112 4.340 -0.002 0.000 0.281 164 Q C -1.797 174.162 176.000 -0.067 0.000 1.067 164 Q CA -0.594 55.261 55.803 0.086 0.000 0.809 164 Q CB 3.500 32.263 28.738 0.043 0.000 1.418 164 Q HN 0.200 nan 8.270 nan 0.000 0.411 165 V N 1.736 121.564 119.914 -0.143 0.000 2.531 165 V HA 0.467 4.586 4.120 -0.002 0.000 0.301 165 V C -0.733 175.105 176.094 -0.425 0.000 1.034 165 V CA -0.731 61.384 62.300 -0.308 0.000 0.865 165 V CB 1.899 33.469 31.823 -0.421 0.000 0.995 165 V HN 0.530 nan 8.190 nan 0.000 0.424 166 V N 3.673 123.308 119.914 -0.465 0.000 2.435 166 V HA 0.821 4.940 4.120 -0.002 0.000 0.290 166 V C 0.368 176.126 176.094 -0.559 0.000 1.030 166 V CA -0.495 61.452 62.300 -0.588 0.000 0.881 166 V CB 1.717 33.066 31.823 -0.789 0.000 0.983 166 V HN 0.983 nan 8.190 nan 0.000 0.445 167 A N 3.731 126.209 122.820 -0.570 0.000 2.303 167 A HA 0.652 4.971 4.320 -0.002 0.000 0.320 167 A C -0.406 176.957 177.584 -0.368 0.000 1.192 167 A CA -0.349 51.320 52.037 -0.614 0.000 0.821 167 A CB 0.749 19.156 19.000 -0.989 0.000 1.188 167 A HN 0.851 nan 8.150 nan 0.000 0.492 168 c N 1.997 120.361 118.600 -0.392 0.000 2.350 168 c HA 0.764 5.333 4.570 -0.002 0.000 0.348 168 c C -0.323 173.604 174.090 -0.272 0.000 1.260 168 c CA -0.293 55.946 56.329 -0.150 0.000 1.966 168 c CB -0.850 41.611 42.510 -0.081 0.000 2.380 168 c HN 0.693 nan 8.230 nan 0.000 0.535 169 F N 1.031 121.072 119.950 0.151 0.000 2.577 169 F HA 0.639 5.165 4.527 -0.002 0.000 0.318 169 F C 0.677 176.619 175.800 0.238 0.000 1.065 169 F CA -0.473 57.626 58.000 0.166 0.000 0.929 169 F CB 1.109 40.197 39.000 0.147 0.000 1.237 169 F HN 0.717 nan 8.300 nan 0.000 0.468 170 A N 1.126 124.174 122.820 0.381 0.000 2.310 170 A HA 0.218 4.537 4.320 -0.002 0.000 0.260 170 A C 1.085 178.892 177.584 0.370 0.000 1.112 170 A CA -0.252 51.953 52.037 0.281 0.000 0.804 170 A CB 0.143 19.261 19.000 0.196 0.000 1.081 170 A HN 0.923 nan 8.150 nan 0.000 0.499 171 Q N -0.134 119.804 119.800 0.229 0.000 2.439 171 Q HA -0.175 4.164 4.340 -0.002 0.000 0.211 171 Q C 0.391 176.684 176.000 0.488 0.000 0.978 171 Q CA 1.467 57.423 55.803 0.256 0.000 0.897 171 Q CB -0.427 28.181 28.738 -0.216 0.000 0.956 171 Q HN 0.804 nan 8.270 nan 0.000 0.483 172 D N 0.492 121.121 120.400 0.381 0.000 2.363 172 D HA 0.006 4.645 4.640 -0.002 0.000 0.220 172 D C 1.239 177.820 176.300 0.469 0.000 0.994 172 D CA 0.825 55.057 54.000 0.387 0.000 0.890 172 D CB -0.366 40.575 40.800 0.234 0.000 0.906 172 D HN 0.416 nan 8.370 nan 0.000 0.530 173 G N -0.042 109.042 108.800 0.473 0.000 2.168 173 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.257 173 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.257 173 G C 0.853 175.680 174.900 -0.122 0.000 0.997 173 G CA 1.111 46.262 45.100 0.084 0.000 0.708 173 G HN 0.802 nan 8.290 nan 0.000 0.520 174 S N -3.105 112.684 115.700 0.149 0.000 2.658 174 S HA 0.281 4.750 4.470 -0.002 0.000 0.277 174 S C 0.490 175.301 174.600 0.351 0.000 1.078 174 S CA 0.928 59.221 58.200 0.153 0.000 1.124 174 S CB 0.678 63.938 63.200 0.101 0.000 1.016 174 S HN 0.518 nan 8.310 nan 0.000 0.543 175 T N 4.151 118.907 114.554 0.337 0.000 2.729 175 T HA 0.522 4.871 4.350 -0.002 0.000 0.296 175 T C -0.531 174.282 174.700 0.189 0.000 0.928 175 T CA -0.229 62.011 62.100 0.234 0.000 1.045 175 T CB 0.771 69.737 68.868 0.163 0.000 0.902 175 T HN 0.228 nan 8.240 nan 0.000 0.500 176 L N 6.120 127.349 121.223 0.009 0.000 2.416 176 L HA 0.543 4.882 4.340 -0.002 0.000 0.272 176 L C -0.103 176.682 176.870 -0.141 0.000 1.161 176 L CA 0.105 54.761 54.840 -0.307 0.000 0.845 176 L CB 0.067 41.951 42.059 -0.291 0.000 1.119 176 L HN 0.620 nan 8.230 nan 0.000 0.464 177 I N -0.599 119.874 120.570 -0.162 0.000 3.042 177 I HA 0.529 4.698 4.170 -0.002 0.000 0.310 177 I C -0.835 175.251 176.117 -0.053 0.000 1.117 177 I CA -1.108 60.161 61.300 -0.051 0.000 1.003 177 I CB 1.841 39.853 38.000 0.020 0.000 1.228 177 I HN 0.303 nan 8.210 nan 0.000 0.443 178 D N 2.299 122.706 120.400 0.012 0.000 2.424 178 D HA 0.202 4.841 4.640 -0.002 0.000 0.244 178 D C -0.466 175.858 176.300 0.040 0.000 1.134 178 D CA 0.109 54.146 54.000 0.062 0.000 0.881 178 D CB 1.265 42.149 40.800 0.140 0.000 1.191 178 D HN 0.501 nan 8.370 nan 0.000 0.445 179 c N 0.884 119.490 118.600 0.009 0.000 2.443 179 c HA 0.406 4.975 4.570 -0.002 0.000 0.369 179 c C 1.731 175.817 174.090 -0.008 0.000 1.241 179 c CA -0.374 55.918 56.329 -0.061 0.000 2.413 179 c CB 0.960 43.335 42.510 -0.224 0.000 2.451 179 c HN 0.771 nan 8.230 nan 0.000 0.595 180 T N -1.620 112.944 114.554 0.017 0.000 3.058 180 T HA 0.298 4.647 4.350 -0.002 0.000 0.278 180 T C 0.228 174.944 174.700 0.027 0.000 0.974 180 T CA -0.104 62.013 62.100 0.028 0.000 0.893 180 T CB 0.067 68.978 68.868 0.072 0.000 1.138 180 T HN 0.683 nan 8.240 nan 0.000 0.529 181 R N 1.265 121.774 120.500 0.014 0.000 2.532 181 R HA 0.549 4.888 4.340 -0.002 0.000 0.297 181 R C -1.611 174.659 176.300 -0.051 0.000 0.984 181 R CA -0.570 55.553 56.100 0.038 0.000 0.884 181 R CB 1.502 31.922 30.300 0.201 0.000 1.182 181 R HN 0.273 nan 8.270 nan 0.000 0.442 182 D N 0.610 120.991 120.400 -0.033 0.000 2.419 182 D HA 0.215 4.853 4.640 -0.002 0.000 0.234 182 D C 0.531 176.826 176.300 -0.009 0.000 1.014 182 D CA -0.296 53.670 54.000 -0.057 0.000 0.919 182 D CB 2.396 43.161 40.800 -0.059 0.000 1.366 182 D HN 0.582 nan 8.370 nan 0.000 0.490 183 T N -3.262 111.283 114.554 -0.016 0.000 3.084 183 T HA 0.243 4.592 4.350 -0.002 0.000 0.270 183 T C 0.578 175.283 174.700 0.009 0.000 1.008 183 T CA -0.233 61.877 62.100 0.016 0.000 0.900 183 T CB -0.569 68.319 68.868 0.033 0.000 1.084 183 T HN 0.270 nan 8.240 nan 0.000 0.538 184 c N 1.917 120.511 118.600 -0.010 0.000 2.370 184 c HA 0.853 5.422 4.570 -0.002 0.000 0.354 184 c C 1.618 175.765 174.090 0.094 0.000 1.218 184 c CA -0.629 55.717 56.329 0.028 0.000 2.154 184 c CB 0.679 43.159 42.510 -0.051 0.000 2.391 184 c HN 0.701 nan 8.230 nan 0.000 0.540 185 G N 0.811 109.699 108.800 0.147 0.000 2.509 185 G HA2 0.465 4.424 3.960 -0.002 0.000 0.269 185 G HA3 0.465 4.424 3.960 -0.002 0.000 0.269 185 G C 1.036 176.014 174.900 0.130 0.000 1.416 185 G CA 0.358 45.525 45.100 0.111 0.000 1.052 185 G HN 0.979 nan 8.290 nan 0.000 0.542 186 A N -0.976 121.880 122.820 0.060 0.000 1.972 186 A HA 0.086 4.405 4.320 -0.002 0.000 0.219 186 A C 1.114 178.669 177.584 -0.048 0.000 1.169 186 A CA 0.965 53.009 52.037 0.012 0.000 0.635 186 A CB -0.308 18.683 19.000 -0.016 0.000 0.810 186 A HN 0.503 nan 8.150 nan 0.000 0.446 187 N N -1.621 117.052 118.700 -0.044 0.000 2.357 187 N HA 0.652 5.391 4.740 -0.002 0.000 0.284 187 N C -1.272 174.194 175.510 -0.075 0.000 1.236 187 N CA -0.154 52.767 53.050 -0.215 0.000 0.774 187 N CB 2.239 40.634 38.487 -0.155 0.000 1.534 187 N HN 0.268 nan 8.380 nan 0.000 0.478 188 F N -1.607 118.344 119.950 0.001 0.000 2.773 188 F HA 0.579 5.105 4.527 -0.002 0.000 0.314 188 F C -1.379 174.421 175.800 -0.001 0.000 1.160 188 F CA -1.144 56.849 58.000 -0.010 0.000 0.920 188 F CB 0.731 39.748 39.000 0.028 0.000 1.323 188 F HN 0.187 nan 8.300 nan 0.000 0.457 189 I N 2.476 123.177 120.570 0.219 0.000 2.365 189 I HA 0.479 4.648 4.170 -0.002 0.000 0.291 189 I C -0.986 175.440 176.117 0.515 0.000 1.004 189 I CA -0.372 61.028 61.300 0.166 0.000 1.311 189 I CB 1.410 39.289 38.000 -0.201 0.000 1.401 189 I HN 0.600 nan 8.210 nan 0.000 0.491 190 F N 0.000 120.106 119.950 0.259 0.000 2.286 190 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 190 F CA 0.000 58.145 58.000 0.241 0.000 1.383 190 F CB 0.000 39.164 39.000 0.273 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574