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 2w13_1_A DATA FIRST_RESID 2 DATA SEQUENCE RFSPRYIELA VVADHGIFTK YNSNLNTIRT RVHEMLNTVN GFYRSVDVHA DATA SEQUENCE PLANLEVWSK QDLIKVQKDS SKTLKSFGEW RERDLLPRIS HDHAQLLTAV DATA SEQUENCE VFDGNTIGRA YTGGMcDPRH SVGVVRDHSK NNLWVAVTMA HELGHNLGIH DATA SEQUENCE HDTGScScGA KScIMASVLS KVLSYEFSDc SQNQYETYLT NHNPQcILNK DATA SEQUENCE P 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.982 176.300 -0.530 0.000 0.893 2 R CA 0.000 55.866 56.100 -0.390 0.000 0.921 2 R CB 0.000 29.936 30.300 -0.607 0.000 0.687 3 F N 1.708 121.683 119.950 0.041 0.000 2.469 3 F HA 0.554 5.083 4.527 0.004 0.000 0.332 3 F C 0.254 176.085 175.800 0.050 0.000 1.103 3 F CA -0.636 57.392 58.000 0.047 0.000 0.979 3 F CB 2.165 41.233 39.000 0.114 0.000 1.137 3 F HN -0.171 nan 8.300 nan 0.000 0.463 4 S N 3.151 118.976 115.700 0.208 0.000 2.601 4 S HA 0.432 4.904 4.470 0.004 0.000 0.271 4 S C -2.457 172.242 174.600 0.165 0.000 1.305 4 S CA -1.156 57.138 58.200 0.158 0.000 1.022 4 S CB 0.719 63.989 63.200 0.116 0.000 0.940 4 S HN 0.256 nan 8.310 nan 0.000 0.525 5 P HA 0.252 nan 4.420 nan 0.000 0.268 5 P C -0.548 176.704 177.300 -0.080 0.000 1.205 5 P CA -0.151 62.965 63.100 0.026 0.000 0.771 5 P CB 0.449 32.174 31.700 0.042 0.000 0.858 6 R N 1.980 122.328 120.500 -0.253 0.000 2.807 6 R HA 0.526 4.869 4.340 0.004 0.000 0.276 6 R C -0.918 175.084 176.300 -0.496 0.000 0.979 6 R CA -0.816 55.165 56.100 -0.200 0.000 0.928 6 R CB 1.117 31.428 30.300 0.019 0.000 1.191 6 R HN 0.487 nan 8.270 nan 0.000 0.471 7 Y N 1.480 121.844 120.300 0.107 0.000 2.329 7 Y HA 0.519 5.071 4.550 0.004 0.000 0.328 7 Y C 0.200 176.132 175.900 0.053 0.000 0.992 7 Y CA -0.564 57.592 58.100 0.093 0.000 1.151 7 Y CB 1.680 40.181 38.460 0.069 0.000 1.150 7 Y HN 0.308 nan 8.280 nan 0.000 0.450 8 I N 3.436 124.079 120.570 0.122 0.000 2.437 8 I HA 0.259 4.432 4.170 0.004 0.000 0.279 8 I C -0.470 175.708 176.117 0.101 0.000 1.028 8 I CA -0.640 60.705 61.300 0.075 0.000 1.142 8 I CB 1.235 39.211 38.000 -0.041 0.000 1.266 8 I HN 0.578 nan 8.210 nan 0.000 0.461 9 E N 6.606 126.885 120.200 0.132 0.000 2.265 9 E HA 0.288 4.640 4.350 0.004 0.000 0.272 9 E C -0.722 175.986 176.600 0.180 0.000 1.067 9 E CA -0.150 56.334 56.400 0.140 0.000 0.900 9 E CB 1.094 30.875 29.700 0.136 0.000 1.017 9 E HN 0.473 nan 8.360 nan 0.000 0.431 10 L N 2.406 123.718 121.223 0.148 0.000 2.312 10 L HA 0.491 4.834 4.340 0.004 0.000 0.281 10 L C 0.111 177.049 176.870 0.113 0.000 1.070 10 L CA -0.710 54.230 54.840 0.165 0.000 0.805 10 L CB 1.338 43.469 42.059 0.120 0.000 1.174 10 L HN 0.500 nan 8.230 nan 0.000 0.434 11 A N 3.593 126.453 122.820 0.067 0.000 2.318 11 A HA 0.725 5.047 4.320 0.004 0.000 0.324 11 A C -0.657 176.932 177.584 0.009 0.000 1.170 11 A CA -0.473 51.521 52.037 -0.072 0.000 0.810 11 A CB 1.389 20.121 19.000 -0.447 0.000 1.198 11 A HN 0.413 nan 8.150 nan 0.000 0.484 12 V N 2.801 122.720 119.914 0.008 0.000 2.513 12 V HA 0.489 4.611 4.120 0.004 0.000 0.299 12 V C -0.430 175.643 176.094 -0.036 0.000 1.035 12 V CA -0.455 61.846 62.300 0.001 0.000 0.889 12 V CB 1.696 33.514 31.823 -0.009 0.000 0.988 12 V HN 0.631 nan 8.190 nan 0.000 0.440 13 V N 3.949 123.805 119.914 -0.097 0.000 2.376 13 V HA 0.703 4.826 4.120 0.004 0.000 0.287 13 V C 0.282 176.107 176.094 -0.449 0.000 1.015 13 V CA -0.598 61.534 62.300 -0.281 0.000 0.834 13 V CB 1.584 33.275 31.823 -0.219 0.000 1.001 13 V HN 0.971 nan 8.190 nan 0.000 0.428 14 A N 4.014 126.594 122.820 -0.401 0.000 2.274 14 A HA 0.695 5.017 4.320 0.004 0.000 0.309 14 A C 0.042 177.391 177.584 -0.390 0.000 1.226 14 A CA -0.588 51.272 52.037 -0.295 0.000 0.853 14 A CB 0.430 19.364 19.000 -0.111 0.000 1.146 14 A HN 0.905 nan 8.150 nan 0.000 0.518 15 D N 1.002 121.224 120.400 -0.298 0.000 2.433 15 D HA 0.029 4.671 4.640 0.004 0.000 0.255 15 D C 0.834 177.239 176.300 0.175 0.000 1.226 15 D CA -0.074 53.879 54.000 -0.079 0.000 1.015 15 D CB 0.106 40.907 40.800 0.002 0.000 1.091 15 D HN 0.599 nan 8.370 nan 0.000 0.527 16 H N -0.846 118.367 119.070 0.238 0.000 2.421 16 H HA 0.049 4.606 4.556 0.001 0.000 0.298 16 H C 2.066 177.508 175.328 0.192 0.000 1.087 16 H CA 2.291 58.468 56.048 0.216 0.000 1.330 16 H CB -0.419 29.442 29.762 0.165 0.000 1.388 16 H HN 0.542 nan 8.280 nan 0.000 0.526 17 G N 0.811 109.674 108.800 0.104 0.000 2.442 17 G HA2 -0.217 3.745 3.960 0.004 0.000 0.219 17 G HA3 -0.217 3.745 3.960 0.004 0.000 0.219 17 G C 1.555 176.430 174.900 -0.041 0.000 1.141 17 G CA 0.936 46.034 45.100 -0.003 0.000 0.763 17 G HN 0.348 nan 8.290 nan 0.000 0.554 18 I N 0.079 120.659 120.570 0.016 0.000 2.202 18 I HA -0.057 4.115 4.170 0.004 0.000 0.242 18 I C 2.415 178.611 176.117 0.132 0.000 1.091 18 I CA 0.693 62.039 61.300 0.077 0.000 1.368 18 I CB -1.151 36.912 38.000 0.106 0.000 1.058 18 I HN 0.184 nan 8.210 nan 0.000 0.410 19 F N 2.168 122.086 119.950 -0.054 0.000 2.091 19 F HA -0.295 4.232 4.527 0.001 0.000 0.299 19 F C 2.608 178.326 175.800 -0.136 0.000 1.103 19 F CA 2.279 60.232 58.000 -0.078 0.000 1.228 19 F CB -0.531 38.396 39.000 -0.123 0.000 0.984 19 F HN 0.013 nan 8.300 nan 0.000 0.477 20 T N 0.197 114.629 114.554 -0.202 0.000 2.777 20 T HA -0.208 4.144 4.350 0.004 0.000 0.266 20 T C 1.985 176.532 174.700 -0.255 0.000 1.040 20 T CA 1.541 63.486 62.100 -0.258 0.000 1.141 20 T CB -0.340 68.415 68.868 -0.188 0.000 0.868 20 T HN 0.254 nan 8.240 nan 0.000 0.444 21 K N 0.274 120.513 120.400 -0.268 0.000 2.103 21 K HA -0.132 4.190 4.320 0.004 0.000 0.207 21 K C 0.743 176.998 176.600 -0.576 0.000 1.048 21 K CA 1.393 57.422 56.287 -0.430 0.000 0.930 21 K CB -0.157 32.019 32.500 -0.540 0.000 0.716 21 K HN 0.385 nan 8.250 nan 0.000 0.444 22 Y N 0.982 121.185 120.300 -0.162 0.000 2.645 22 Y HA 0.221 4.775 4.550 0.007 0.000 0.307 22 Y C -0.386 175.374 175.900 -0.232 0.000 1.151 22 Y CA -0.187 57.814 58.100 -0.164 0.000 1.291 22 Y CB -0.561 37.822 38.460 -0.129 0.000 1.135 22 Y HN 0.207 nan 8.280 nan 0.000 0.523 23 N N -0.653 117.924 118.700 -0.205 0.000 2.725 23 N HA -0.295 4.447 4.740 0.004 0.000 0.249 23 N C 0.257 175.562 175.510 -0.341 0.000 1.103 23 N CA 0.650 53.566 53.050 -0.223 0.000 0.707 23 N CB -1.206 37.206 38.487 -0.124 0.000 1.043 23 N HN 0.246 nan 8.380 nan 0.000 0.553 24 S N -2.375 112.909 115.700 -0.692 0.000 3.382 24 S HA -0.256 4.216 4.470 0.004 0.000 0.293 24 S C -0.022 174.291 174.600 -0.478 0.000 1.262 24 S CA 0.874 58.377 58.200 -1.162 0.000 0.969 24 S CB -0.890 61.876 63.200 -0.723 0.000 1.136 24 S HN 0.706 nan 8.310 nan 0.000 0.635 25 N N 1.236 119.783 118.700 -0.255 0.000 2.469 25 N HA 0.364 5.106 4.740 0.004 0.000 0.239 25 N C 0.822 176.316 175.510 -0.027 0.000 1.053 25 N CA -0.296 52.702 53.050 -0.086 0.000 0.937 25 N CB 0.281 38.734 38.487 -0.056 0.000 1.163 25 N HN 0.382 nan 8.380 nan 0.000 0.509 26 L N 2.479 123.723 121.223 0.035 0.000 2.201 26 L HA -0.105 4.237 4.340 0.004 0.000 0.212 26 L C 1.924 178.797 176.870 0.004 0.000 1.105 26 L CA 0.595 55.474 54.840 0.064 0.000 0.775 26 L CB -0.290 41.835 42.059 0.110 0.000 0.913 26 L HN 0.494 nan 8.230 nan 0.000 0.440 27 N N -0.057 118.635 118.700 -0.013 0.000 2.142 27 N HA -0.163 4.580 4.740 0.004 0.000 0.186 27 N C 1.700 177.166 175.510 -0.073 0.000 1.023 27 N CA 1.915 54.943 53.050 -0.037 0.000 0.852 27 N CB -0.048 38.419 38.487 -0.035 0.000 0.998 27 N HN 0.086 nan 8.380 nan 0.000 0.424 28 T N 0.688 115.188 114.554 -0.090 0.000 2.684 28 T HA -0.097 4.255 4.350 0.004 0.000 0.267 28 T C 1.919 176.466 174.700 -0.255 0.000 1.036 28 T CA 1.486 63.488 62.100 -0.165 0.000 1.148 28 T CB -0.321 68.454 68.868 -0.156 0.000 0.863 28 T HN 0.232 nan 8.240 nan 0.000 0.436 29 I N 0.513 120.953 120.570 -0.216 0.000 2.252 29 I HA -0.157 4.016 4.170 0.004 0.000 0.245 29 I C 2.831 178.868 176.117 -0.134 0.000 1.102 29 I CA 1.288 62.454 61.300 -0.223 0.000 1.385 29 I CB -0.331 37.624 38.000 -0.076 0.000 1.064 29 I HN 0.123 nan 8.210 nan 0.000 0.414 30 R N 0.075 120.531 120.500 -0.073 0.000 2.081 30 R HA -0.128 4.214 4.340 0.004 0.000 0.235 30 R C 2.329 178.609 176.300 -0.033 0.000 1.131 30 R CA 1.929 58.007 56.100 -0.036 0.000 0.960 30 R CB -0.666 29.622 30.300 -0.020 0.000 0.856 30 R HN 0.347 nan 8.270 nan 0.000 0.436 31 T N 0.529 115.041 114.554 -0.070 0.000 2.708 31 T HA -0.167 4.186 4.350 0.004 0.000 0.266 31 T C 1.781 176.450 174.700 -0.052 0.000 1.037 31 T CA 1.335 63.399 62.100 -0.059 0.000 1.146 31 T CB -0.160 68.655 68.868 -0.089 0.000 0.865 31 T HN 0.284 nan 8.240 nan 0.000 0.435 32 R N 0.488 120.910 120.500 -0.130 0.000 2.073 32 R HA -0.080 4.262 4.340 0.004 0.000 0.234 32 R C 2.359 178.601 176.300 -0.098 0.000 1.134 32 R CA 1.250 57.259 56.100 -0.151 0.000 0.952 32 R CB -0.555 29.579 30.300 -0.276 0.000 0.850 32 R HN 0.213 nan 8.270 nan 0.000 0.433 33 V N 0.195 120.062 119.914 -0.078 0.000 2.343 33 V HA -0.265 3.858 4.120 0.004 0.000 0.247 33 V C 2.178 178.257 176.094 -0.026 0.000 1.051 33 V CA 2.321 64.592 62.300 -0.048 0.000 1.036 33 V CB -0.730 31.073 31.823 -0.034 0.000 0.654 33 V HN 0.518 nan 8.190 nan 0.000 0.451 34 H N 0.405 119.433 119.070 -0.070 0.000 2.321 34 H HA -0.168 4.390 4.556 0.003 0.000 0.300 34 H C 2.307 177.593 175.328 -0.070 0.000 1.087 34 H CA 2.262 58.275 56.048 -0.058 0.000 1.319 34 H CB 0.030 29.760 29.762 -0.054 0.000 1.379 34 H HN 0.519 nan 8.280 nan 0.000 0.501 35 E N -0.171 120.025 120.200 -0.006 0.000 2.051 35 E HA -0.201 4.151 4.350 0.004 0.000 0.192 35 E C 2.317 178.827 176.600 -0.149 0.000 0.991 35 E CA 1.415 57.769 56.400 -0.077 0.000 0.799 35 E CB -0.075 29.590 29.700 -0.059 0.000 0.748 35 E HN 0.568 nan 8.360 nan 0.000 0.449 36 M N 0.193 119.716 119.600 -0.127 0.000 2.080 36 M HA -0.202 4.280 4.480 0.004 0.000 0.260 36 M C 2.259 178.477 176.300 -0.137 0.000 1.068 36 M CA 1.111 56.337 55.300 -0.124 0.000 1.109 36 M CB -0.277 32.274 32.600 -0.082 0.000 1.342 36 M HN 0.116 nan 8.290 nan 0.000 0.405 37 L N 0.748 121.887 121.223 -0.141 0.000 2.012 37 L HA -0.239 4.104 4.340 0.004 0.000 0.210 37 L C 2.181 178.941 176.870 -0.183 0.000 1.073 37 L CA 1.976 56.733 54.840 -0.139 0.000 0.748 37 L CB -1.249 40.721 42.059 -0.149 0.000 0.891 37 L HN 0.377 nan 8.230 nan 0.000 0.431 38 N N -1.366 117.179 118.700 -0.259 0.000 2.104 38 N HA -0.188 4.554 4.740 0.004 0.000 0.190 38 N C 1.689 177.053 175.510 -0.243 0.000 1.024 38 N CA 2.019 54.927 53.050 -0.237 0.000 0.853 38 N CB -0.113 38.227 38.487 -0.245 0.000 1.008 38 N HN 0.299 nan 8.380 nan 0.000 0.424 39 T N -0.368 114.005 114.554 -0.301 0.000 2.708 39 T HA -0.083 4.269 4.350 0.004 0.000 0.266 39 T C 1.941 176.217 174.700 -0.705 0.000 1.037 39 T CA 1.326 63.115 62.100 -0.518 0.000 1.146 39 T CB -0.455 68.131 68.868 -0.469 0.000 0.865 39 T HN 0.037 nan 8.240 nan 0.000 0.435 40 V N 2.106 121.817 119.914 -0.337 0.000 2.287 40 V HA -0.233 3.889 4.120 0.004 0.000 0.248 40 V C 2.243 178.375 176.094 0.063 0.000 1.053 40 V CA 1.914 64.191 62.300 -0.037 0.000 1.027 40 V CB -0.807 31.070 31.823 0.091 0.000 0.646 40 V HN 0.477 nan 8.190 nan 0.000 0.447 41 N N 0.376 119.056 118.700 -0.034 0.000 2.223 41 N HA -0.110 4.633 4.740 0.004 0.000 0.185 41 N C 1.852 177.358 175.510 -0.007 0.000 1.016 41 N CA 1.327 54.380 53.050 0.005 0.000 0.863 41 N CB -0.479 37.990 38.487 -0.028 0.000 0.983 41 N HN 0.513 nan 8.380 nan 0.000 0.429 42 G N -0.118 108.607 108.800 -0.125 0.000 2.418 42 G HA2 -0.207 3.756 3.960 0.004 0.000 0.217 42 G HA3 -0.207 3.756 3.960 0.004 0.000 0.217 42 G C 0.955 175.862 174.900 0.012 0.000 1.158 42 G CA 0.426 45.463 45.100 -0.106 0.000 0.771 42 G HN 0.183 nan 8.290 nan 0.000 0.545 43 F N -0.303 119.648 119.950 0.002 0.000 2.216 43 F HA 0.097 4.626 4.527 0.003 0.000 0.300 43 F C 2.018 177.776 175.800 -0.069 0.000 1.085 43 F CA -0.019 57.933 58.000 -0.080 0.000 1.326 43 F CB -0.739 38.142 39.000 -0.198 0.000 1.027 43 F HN 0.150 nan 8.300 nan 0.000 0.497 44 Y N -0.807 119.616 120.300 0.204 0.000 2.466 44 Y HA 0.131 4.683 4.550 0.003 0.000 0.272 44 Y C 2.299 178.137 175.900 -0.103 0.000 1.169 44 Y CA 0.035 58.153 58.100 0.030 0.000 1.285 44 Y CB -0.382 38.021 38.460 -0.095 0.000 1.078 44 Y HN -0.089 nan 8.280 nan 0.000 0.523 45 R N 0.222 120.752 120.500 0.050 0.000 2.096 45 R HA -0.179 4.164 4.340 0.004 0.000 0.235 45 R C 2.366 178.671 176.300 0.007 0.000 1.127 45 R CA 1.650 57.741 56.100 -0.014 0.000 0.968 45 R CB -0.208 30.105 30.300 0.022 0.000 0.861 45 R HN 0.395 nan 8.270 nan 0.000 0.440 46 S N -0.293 115.430 115.700 0.040 0.000 2.442 46 S HA -0.096 4.376 4.470 0.004 0.000 0.236 46 S C 1.619 176.253 174.600 0.057 0.000 1.007 46 S CA 1.162 59.401 58.200 0.064 0.000 0.965 46 S CB -0.064 63.186 63.200 0.085 0.000 0.773 46 S HN 0.296 nan 8.310 nan 0.000 0.504 47 V N -2.940 116.933 119.914 -0.069 0.000 3.276 47 V HA 0.408 4.530 4.120 0.004 0.000 0.319 47 V C 0.242 176.277 176.094 -0.098 0.000 1.427 47 V CA 0.290 62.459 62.300 -0.217 0.000 1.102 47 V CB -0.670 30.724 31.823 -0.714 0.000 1.020 47 V HN 0.286 nan 8.190 nan 0.000 0.456 48 D N 0.115 120.479 120.400 -0.061 0.000 2.870 48 D HA -0.154 4.488 4.640 0.004 0.000 0.228 48 D C -0.183 175.951 176.300 -0.276 0.000 1.147 48 D CA 0.972 54.914 54.000 -0.097 0.000 0.757 48 D CB -1.219 39.639 40.800 0.097 0.000 1.091 48 D HN 0.471 nan 8.370 nan 0.000 0.429 49 V N 1.170 120.866 119.914 -0.362 0.000 2.427 49 V HA 0.434 4.556 4.120 0.004 0.000 0.286 49 V C 0.298 176.028 176.094 -0.606 0.000 1.034 49 V CA -0.390 61.673 62.300 -0.395 0.000 0.893 49 V CB 1.692 33.313 31.823 -0.335 0.000 0.982 49 V HN 0.183 nan 8.190 nan 0.000 0.452 50 H N 2.680 121.616 119.070 -0.223 0.000 2.505 50 H HA 0.730 5.289 4.556 0.004 0.000 0.338 50 H C 0.028 175.297 175.328 -0.097 0.000 1.057 50 H CA -0.246 55.724 56.048 -0.130 0.000 1.202 50 H CB 1.712 31.400 29.762 -0.123 0.000 1.466 50 H HN 0.774 nan 8.280 nan 0.000 0.499 51 A N 4.833 127.662 122.820 0.014 0.000 2.978 51 A HA 0.339 4.661 4.320 0.004 0.000 0.341 51 A C -2.758 174.847 177.584 0.034 0.000 1.105 51 A CA -1.536 50.494 52.037 -0.012 0.000 0.819 51 A CB -0.031 18.903 19.000 -0.111 0.000 1.080 51 A HN 0.388 nan 8.150 nan 0.000 0.476 52 P HA 0.164 nan 4.420 nan 0.000 0.272 52 P C -0.257 177.078 177.300 0.058 0.000 1.223 52 P CA -0.255 62.885 63.100 0.067 0.000 0.784 52 P CB 0.949 32.702 31.700 0.088 0.000 0.923 53 L N 2.266 123.516 121.223 0.044 0.000 2.342 53 L HA 0.322 4.665 4.340 0.004 0.000 0.285 53 L C 1.332 178.237 176.870 0.058 0.000 1.095 53 L CA 0.083 54.951 54.840 0.046 0.000 0.843 53 L CB -0.160 41.919 42.059 0.035 0.000 1.201 53 L HN 0.487 nan 8.230 nan 0.000 0.445 54 A N 4.755 127.616 122.820 0.069 0.000 1.930 54 A HA 0.056 4.378 4.320 0.004 0.000 0.215 54 A C 0.920 178.536 177.584 0.053 0.000 1.176 54 A CA 0.864 52.945 52.037 0.073 0.000 0.632 54 A CB -0.231 18.835 19.000 0.109 0.000 0.819 54 A HN 0.804 nan 8.150 nan 0.000 0.445 55 N N -1.471 117.251 118.700 0.036 0.000 2.710 55 N HA 0.305 5.047 4.740 0.004 0.000 0.257 55 N C -2.414 173.106 175.510 0.018 0.000 1.140 55 N CA -0.543 52.523 53.050 0.027 0.000 0.953 55 N CB 1.245 39.742 38.487 0.017 0.000 1.664 55 N HN 0.123 nan 8.380 nan 0.000 0.497 56 L N 2.413 123.651 121.223 0.024 0.000 2.325 56 L HA 0.544 4.886 4.340 0.004 0.000 0.281 56 L C -0.416 176.470 176.870 0.025 0.000 1.004 56 L CA -0.216 54.633 54.840 0.014 0.000 0.823 56 L CB 1.270 43.337 42.059 0.014 0.000 1.236 56 L HN 0.618 nan 8.230 nan 0.000 0.415 57 E N 3.761 123.971 120.200 0.015 0.000 2.179 57 E HA 0.648 5.001 4.350 0.004 0.000 0.275 57 E C -1.709 174.866 176.600 -0.043 0.000 0.945 57 E CA -0.755 55.672 56.400 0.046 0.000 0.792 57 E CB 1.694 31.476 29.700 0.137 0.000 1.125 57 E HN 0.527 nan 8.360 nan 0.000 0.397 58 V N 4.629 124.557 119.914 0.024 0.000 2.487 58 V HA 0.235 4.358 4.120 0.004 0.000 0.298 58 V C -0.768 175.401 176.094 0.126 0.000 1.028 58 V CA -0.856 61.448 62.300 0.007 0.000 0.860 58 V CB 1.214 33.082 31.823 0.074 0.000 0.991 58 V HN 0.758 nan 8.190 nan 0.000 0.427 59 W N 4.034 125.312 121.300 -0.036 0.000 2.081 59 W HA 0.270 4.931 4.660 0.001 0.000 0.433 59 W C 1.498 177.937 176.519 -0.132 0.000 0.876 59 W CA -0.811 56.495 57.345 -0.066 0.000 1.631 59 W CB -0.113 29.323 29.460 -0.040 0.000 1.757 59 W HN 0.842 nan 8.180 nan 0.000 0.298 60 S N 0.054 115.646 115.700 -0.179 0.000 2.522 60 S HA -0.024 4.448 4.470 0.004 0.000 0.227 60 S C 1.344 175.731 174.600 -0.355 0.000 0.986 60 S CA 0.608 58.280 58.200 -0.880 0.000 0.929 60 S CB 0.407 63.064 63.200 -0.905 0.000 0.769 60 S HN 0.370 nan 8.310 nan 0.000 0.529 61 K N 0.371 120.667 120.400 -0.173 0.000 2.344 61 K HA 0.219 4.542 4.320 0.004 0.000 0.229 61 K C 0.660 176.985 176.600 -0.457 0.000 1.112 61 K CA 0.284 56.442 56.287 -0.216 0.000 0.850 61 K CB 0.034 32.446 32.500 -0.146 0.000 1.311 61 K HN 0.423 nan 8.250 nan 0.000 0.448 62 Q N 1.006 120.590 119.800 -0.359 0.000 2.553 62 Q HA 0.260 4.602 4.340 0.004 0.000 0.293 62 Q C -1.573 174.238 176.000 -0.315 0.000 1.038 62 Q CA -0.696 54.862 55.803 -0.408 0.000 0.777 62 Q CB 0.946 29.498 28.738 -0.309 0.000 1.487 62 Q HN -0.067 nan 8.270 nan 0.000 0.426 63 D N 1.289 121.546 120.400 -0.238 0.000 2.389 63 D HA 0.191 4.833 4.640 0.004 0.000 0.247 63 D C 0.871 176.718 176.300 -0.755 0.000 1.128 63 D CA -0.003 53.796 54.000 -0.335 0.000 0.884 63 D CB 1.021 41.804 40.800 -0.029 0.000 1.194 63 D HN 0.474 nan 8.370 nan 0.000 0.441 64 L N 2.002 122.229 121.223 -1.659 0.000 2.509 64 L HA 0.175 4.517 4.340 0.004 0.000 0.222 64 L C 1.030 177.457 176.870 -0.739 0.000 1.123 64 L CA 0.338 54.463 54.840 -1.192 0.000 0.856 64 L CB -0.310 40.914 42.059 -1.392 0.000 0.985 64 L HN 0.382 nan 8.230 nan 0.000 0.456 65 I N -4.132 116.078 120.570 -0.600 0.000 3.108 65 I HA 0.493 4.665 4.170 0.004 0.000 0.312 65 I C -0.309 175.767 176.117 -0.068 0.000 1.095 65 I CA -1.301 59.898 61.300 -0.170 0.000 1.000 65 I CB 1.668 39.682 38.000 0.023 0.000 1.229 65 I HN -0.312 nan 8.210 nan 0.000 0.454 66 K N 2.894 123.299 120.400 0.007 0.000 2.338 66 K HA 0.342 4.665 4.320 0.004 0.000 0.290 66 K C -1.129 175.526 176.600 0.092 0.000 1.069 66 K CA -0.221 56.089 56.287 0.038 0.000 0.941 66 K CB 0.432 32.954 32.500 0.037 0.000 1.023 66 K HN 0.528 nan 8.250 nan 0.000 0.477 67 V N 6.436 126.413 119.914 0.105 0.000 2.387 67 V HA 0.141 4.264 4.120 0.004 0.000 0.260 67 V C 0.320 176.487 176.094 0.122 0.000 1.054 67 V CA -0.337 62.045 62.300 0.136 0.000 0.967 67 V CB 0.339 32.233 31.823 0.118 0.000 1.036 67 V HN 0.721 nan 8.190 nan 0.000 0.481 68 Q N 3.181 123.081 119.800 0.168 0.000 2.214 68 Q HA 0.386 4.729 4.340 0.004 0.000 0.251 68 Q C 0.714 176.858 176.000 0.240 0.000 0.936 68 Q CA -0.730 55.166 55.803 0.155 0.000 0.894 68 Q CB 2.041 30.856 28.738 0.129 0.000 1.252 68 Q HN 0.531 nan 8.270 nan 0.000 0.448 69 K N 0.451 120.960 120.400 0.183 0.000 2.211 69 K HA -0.102 4.220 4.320 0.004 0.000 0.203 69 K C 0.297 177.059 176.600 0.271 0.000 1.050 69 K CA 0.612 57.046 56.287 0.245 0.000 0.945 69 K CB 0.176 32.752 32.500 0.128 0.000 0.732 69 K HN 0.526 nan 8.250 nan 0.000 0.451 70 D N 0.903 121.392 120.400 0.149 0.000 2.348 70 D HA -0.028 4.615 4.640 0.004 0.000 0.259 70 D C 0.861 177.151 176.300 -0.016 0.000 1.296 70 D CA 0.052 54.087 54.000 0.058 0.000 0.931 70 D CB 0.977 41.801 40.800 0.040 0.000 1.067 70 D HN 0.111 nan 8.370 nan 0.000 0.503 71 S N 2.161 117.733 115.700 -0.214 0.000 2.399 71 S HA -0.160 4.312 4.470 0.004 0.000 0.231 71 S C 1.877 176.275 174.600 -0.337 0.000 1.022 71 S CA 0.822 58.653 58.200 -0.615 0.000 0.983 71 S CB -0.048 62.505 63.200 -1.079 0.000 0.803 71 S HN 0.334 nan 8.310 nan 0.000 0.480 72 S N 2.126 117.707 115.700 -0.199 0.000 2.368 72 S HA -0.015 4.457 4.470 0.004 0.000 0.225 72 S C 1.892 176.458 174.600 -0.057 0.000 1.030 72 S CA 1.259 59.377 58.200 -0.137 0.000 0.999 72 S CB -0.260 62.885 63.200 -0.091 0.000 0.844 72 S HN 0.618 nan 8.310 nan 0.000 0.459 73 K N 0.487 120.879 120.400 -0.014 0.000 2.103 73 K HA 0.003 4.325 4.320 0.004 0.000 0.204 73 K C 2.264 178.916 176.600 0.085 0.000 1.052 73 K CA 1.337 57.652 56.287 0.047 0.000 0.945 73 K CB -0.345 32.189 32.500 0.056 0.000 0.722 73 K HN 0.237 nan 8.250 nan 0.000 0.443 74 T N 2.085 116.685 114.554 0.078 0.000 2.746 74 T HA -0.132 4.221 4.350 0.004 0.000 0.267 74 T C 1.737 176.539 174.700 0.169 0.000 1.039 74 T CA 0.994 63.184 62.100 0.151 0.000 1.142 74 T CB -0.203 68.799 68.868 0.223 0.000 0.866 74 T HN 0.091 nan 8.240 nan 0.000 0.444 75 L N 1.536 122.792 121.223 0.055 0.000 2.012 75 L HA -0.079 4.264 4.340 0.004 0.000 0.210 75 L C 2.352 179.365 176.870 0.238 0.000 1.073 75 L CA 1.988 56.873 54.840 0.076 0.000 0.748 75 L CB -0.536 41.415 42.059 -0.180 0.000 0.891 75 L HN 0.107 nan 8.230 nan 0.000 0.431 76 K N -1.081 119.437 120.400 0.197 0.000 2.002 76 K HA -0.163 4.159 4.320 0.004 0.000 0.209 76 K C 2.084 178.860 176.600 0.293 0.000 1.048 76 K CA 1.792 58.257 56.287 0.297 0.000 0.930 76 K CB -0.211 32.417 32.500 0.213 0.000 0.714 76 K HN 0.402 nan 8.250 nan 0.000 0.438 77 S N 0.429 116.283 115.700 0.256 0.000 2.370 77 S HA -0.152 4.320 4.470 0.004 0.000 0.226 77 S C 1.542 176.365 174.600 0.371 0.000 1.033 77 S CA 1.343 59.703 58.200 0.266 0.000 1.011 77 S CB -0.429 62.906 63.200 0.225 0.000 0.852 77 S HN 0.391 nan 8.310 nan 0.000 0.457 78 F N 2.468 122.579 119.950 0.268 0.000 2.146 78 F HA 0.044 4.574 4.527 0.004 0.000 0.298 78 F C 2.267 178.314 175.800 0.411 0.000 1.096 78 F CA 1.110 59.318 58.000 0.348 0.000 1.275 78 F CB -1.029 38.127 39.000 0.260 0.000 1.008 78 F HN 0.204 nan 8.300 nan 0.000 0.480 79 G N -0.293 108.691 108.800 0.307 0.000 2.418 79 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 79 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 79 G C 1.545 176.496 174.900 0.085 0.000 1.158 79 G CA 0.933 46.145 45.100 0.186 0.000 0.771 79 G HN 0.447 nan 8.290 nan 0.000 0.545 80 E N -0.792 119.501 120.200 0.156 0.000 2.077 80 E HA -0.153 4.200 4.350 0.004 0.000 0.193 80 E C 2.028 178.686 176.600 0.097 0.000 0.989 80 E CA 1.012 57.475 56.400 0.105 0.000 0.800 80 E CB -0.253 29.529 29.700 0.136 0.000 0.746 80 E HN 0.656 nan 8.360 nan 0.000 0.452 81 W N 2.030 123.322 121.300 -0.014 0.000 2.381 81 W HA -0.144 4.521 4.660 0.008 0.000 0.301 81 W C 2.298 178.769 176.519 -0.080 0.000 1.205 81 W CA 1.236 58.570 57.345 -0.018 0.000 1.285 81 W CB 0.074 29.570 29.460 0.060 0.000 1.133 81 W HN -0.154 nan 8.180 nan 0.000 0.521 82 R N 1.250 121.628 120.500 -0.204 0.000 2.091 82 R HA -0.229 4.113 4.340 0.004 0.000 0.238 82 R C 2.047 178.146 176.300 -0.335 0.000 1.136 82 R CA 2.265 58.108 56.100 -0.429 0.000 0.959 82 R CB -0.999 29.100 30.300 -0.334 0.000 0.856 82 R HN 0.470 nan 8.270 nan 0.000 0.437 83 E N 0.060 120.131 120.200 -0.215 0.000 2.047 83 E HA -0.206 4.147 4.350 0.004 0.000 0.191 83 E C 2.215 178.697 176.600 -0.197 0.000 0.987 83 E CA 0.948 57.242 56.400 -0.177 0.000 0.799 83 E CB -0.078 29.544 29.700 -0.130 0.000 0.752 83 E HN 0.252 nan 8.360 nan 0.000 0.449 84 R N -0.282 120.091 120.500 -0.211 0.000 2.075 84 R HA -0.099 4.244 4.340 0.004 0.000 0.226 84 R C 1.412 177.561 176.300 -0.252 0.000 1.114 84 R CA 1.922 57.914 56.100 -0.179 0.000 0.972 84 R CB 0.059 30.293 30.300 -0.110 0.000 0.869 84 R HN 0.139 nan 8.270 nan 0.000 0.437 85 D N -1.096 119.023 120.400 -0.469 0.000 2.716 85 D HA -0.041 4.601 4.640 0.004 0.000 0.273 85 D C 1.607 177.580 176.300 -0.545 0.000 1.024 85 D CA 0.041 53.735 54.000 -0.510 0.000 0.944 85 D CB 0.177 40.590 40.800 -0.647 0.000 1.186 85 D HN 0.083 nan 8.370 nan 0.000 0.485 86 L N 0.501 121.212 121.223 -0.853 0.000 2.049 86 L HA 0.142 4.485 4.340 0.004 0.000 0.203 86 L C 2.011 178.784 176.870 -0.162 0.000 1.074 86 L CA 1.249 55.766 54.840 -0.538 0.000 0.749 86 L CB -0.804 40.847 42.059 -0.681 0.000 0.907 86 L HN 0.200 nan 8.230 nan 0.000 0.439 87 L N 0.329 121.486 121.223 -0.110 0.000 2.079 87 L HA -0.080 4.262 4.340 0.004 0.000 0.210 87 L C -0.653 176.185 176.870 -0.055 0.000 1.081 87 L CA 1.863 56.686 54.840 -0.028 0.000 0.752 87 L CB -1.640 40.331 42.059 -0.146 0.000 0.896 87 L HN 0.199 nan 8.230 nan 0.000 0.433 88 P HA -0.087 nan 4.420 nan 0.000 0.226 88 P C 1.307 178.585 177.300 -0.036 0.000 1.153 88 P CA 1.291 64.354 63.100 -0.063 0.000 0.777 88 P CB 0.027 31.680 31.700 -0.077 0.000 0.794 89 R N -1.480 118.999 120.500 -0.034 0.000 2.128 89 R HA 0.177 4.519 4.340 0.004 0.000 0.211 89 R C 0.254 176.569 176.300 0.025 0.000 1.067 89 R CA 0.656 56.752 56.100 -0.006 0.000 1.010 89 R CB 0.388 30.682 30.300 -0.009 0.000 0.922 89 R HN 0.103 nan 8.270 nan 0.000 0.457 90 I N 0.584 121.186 120.570 0.054 0.000 2.534 90 I HA 0.098 4.270 4.170 0.004 0.000 0.286 90 I C -0.507 175.738 176.117 0.214 0.000 1.094 90 I CA -0.526 60.834 61.300 0.100 0.000 1.055 90 I CB 1.840 39.875 38.000 0.060 0.000 1.225 90 I HN -0.091 nan 8.210 nan 0.000 0.435 91 S N 7.789 123.576 115.700 0.144 0.000 2.510 91 S HA 0.411 4.883 4.470 0.004 0.000 0.279 91 S C -0.460 174.268 174.600 0.212 0.000 1.284 91 S CA 0.094 58.363 58.200 0.116 0.000 1.059 91 S CB -0.166 63.068 63.200 0.057 0.000 0.901 91 S HN 0.757 nan 8.310 nan 0.000 0.491 92 H N 2.150 121.232 119.070 0.020 0.000 2.987 92 H HA 0.304 4.862 4.556 0.004 0.000 0.316 92 H C -1.112 174.247 175.328 0.051 0.000 1.380 92 H CA -0.732 55.341 56.048 0.043 0.000 1.160 92 H CB 0.152 29.945 29.762 0.051 0.000 1.865 92 H HN 0.462 nan 8.280 nan 0.000 0.521 93 D N -0.290 120.151 120.400 0.068 0.000 2.338 93 D HA 0.029 4.671 4.640 0.004 0.000 0.208 93 D C 0.028 176.422 176.300 0.156 0.000 0.997 93 D CA 1.032 55.060 54.000 0.047 0.000 0.880 93 D CB 0.812 41.672 40.800 0.099 0.000 0.980 93 D HN 0.583 nan 8.370 nan 0.000 0.509 94 H N -0.436 118.750 119.070 0.192 0.000 3.086 94 H HA 0.547 5.106 4.556 0.004 0.000 0.353 94 H C -1.772 173.768 175.328 0.353 0.000 1.134 94 H CA -0.598 55.584 56.048 0.225 0.000 1.248 94 H CB 1.515 31.354 29.762 0.129 0.000 1.878 94 H HN -0.077 nan 8.280 nan 0.000 0.527 95 A N 4.058 126.820 122.820 -0.096 0.000 2.365 95 A HA 0.620 4.942 4.320 0.004 0.000 0.318 95 A C -1.114 176.531 177.584 0.102 0.000 1.091 95 A CA -0.756 51.334 52.037 0.089 0.000 0.763 95 A CB 1.671 20.789 19.000 0.196 0.000 1.248 95 A HN 0.711 nan 8.150 nan 0.000 0.442 96 Q N 0.640 120.548 119.800 0.180 0.000 2.353 96 Q HA 0.477 4.819 4.340 0.004 0.000 0.268 96 Q C -1.419 174.519 176.000 -0.103 0.000 1.045 96 Q CA -0.900 54.964 55.803 0.101 0.000 0.811 96 Q CB 2.705 31.509 28.738 0.111 0.000 1.305 96 Q HN 0.671 nan 8.270 nan 0.000 0.447 97 L N 3.421 124.306 121.223 -0.563 0.000 2.290 97 L HA 0.348 4.690 4.340 0.004 0.000 0.284 97 L C -1.370 175.292 176.870 -0.347 0.000 1.078 97 L CA -0.340 54.042 54.840 -0.763 0.000 0.815 97 L CB 0.662 41.937 42.059 -1.307 0.000 1.162 97 L HN 0.525 nan 8.230 nan 0.000 0.435 98 L N 5.361 126.421 121.223 -0.272 0.000 2.272 98 L HA 0.620 4.963 4.340 0.004 0.000 0.289 98 L C -0.221 176.549 176.870 -0.166 0.000 1.032 98 L CA 0.444 55.194 54.840 -0.151 0.000 0.810 98 L CB 1.418 43.414 42.059 -0.104 0.000 1.205 98 L HN 0.762 nan 8.230 nan 0.000 0.422 99 T N 2.988 117.462 114.554 -0.133 0.000 2.893 99 T HA 0.671 5.023 4.350 0.004 0.000 0.291 99 T C 0.619 175.223 174.700 -0.160 0.000 1.028 99 T CA 0.036 62.039 62.100 -0.163 0.000 0.995 99 T CB 1.697 70.430 68.868 -0.226 0.000 1.051 99 T HN 0.712 nan 8.240 nan 0.000 0.470 100 A N 3.230 125.967 122.820 -0.139 0.000 2.218 100 A HA 0.425 4.747 4.320 0.004 0.000 0.209 100 A C 0.826 178.293 177.584 -0.196 0.000 1.168 100 A CA 0.061 52.013 52.037 -0.142 0.000 0.804 100 A CB -0.200 18.732 19.000 -0.114 0.000 0.834 100 A HN 0.662 nan 8.150 nan 0.000 0.482 101 V N 0.932 120.678 119.914 -0.281 0.000 2.763 101 V HA -0.001 4.121 4.120 0.004 0.000 0.306 101 V C 0.403 176.239 176.094 -0.430 0.000 1.059 101 V CA 0.156 62.259 62.300 -0.330 0.000 1.138 101 V CB 1.328 32.941 31.823 -0.349 0.000 0.940 101 V HN 0.164 nan 8.190 nan 0.000 0.489 102 V N 6.668 126.439 119.914 -0.238 0.000 2.338 102 V HA 0.212 4.335 4.120 0.004 0.000 0.255 102 V C 0.122 176.172 176.094 -0.073 0.000 1.082 102 V CA -0.320 61.889 62.300 -0.152 0.000 0.951 102 V CB -0.544 31.243 31.823 -0.060 0.000 1.102 102 V HN 0.540 nan 8.190 nan 0.000 0.489 103 F N 2.240 122.191 119.950 0.001 0.000 2.496 103 F HA 0.180 4.709 4.527 0.003 0.000 0.344 103 F C 1.180 176.976 175.800 -0.007 0.000 1.155 103 F CA -0.516 57.482 58.000 -0.003 0.000 1.302 103 F CB 0.082 39.077 39.000 -0.008 0.000 1.159 103 F HN 0.448 nan 8.300 nan 0.000 0.595 104 D N 0.851 121.380 120.400 0.216 0.000 2.449 104 D HA 0.244 4.886 4.640 0.004 0.000 0.236 104 D C 1.188 177.534 176.300 0.076 0.000 1.149 104 D CA 1.399 55.462 54.000 0.104 0.000 0.878 104 D CB 0.550 41.392 40.800 0.070 0.000 1.198 104 D HN 0.795 nan 8.370 nan 0.000 0.446 105 G N 2.136 110.962 108.800 0.043 0.000 2.168 105 G HA2 -0.434 3.528 3.960 0.004 0.000 0.257 105 G HA3 -0.434 3.528 3.960 0.004 0.000 0.257 105 G C 0.644 175.553 174.900 0.015 0.000 0.997 105 G CA 0.652 45.764 45.100 0.020 0.000 0.708 105 G HN 0.945 nan 8.290 nan 0.000 0.520 106 N N -1.375 117.343 118.700 0.030 0.000 2.714 106 N HA -0.203 4.539 4.740 0.004 0.000 0.250 106 N C 0.318 175.835 175.510 0.012 0.000 1.117 106 N CA 0.812 53.872 53.050 0.016 0.000 0.719 106 N CB -1.132 37.346 38.487 -0.015 0.000 1.081 106 N HN 0.574 nan 8.380 nan 0.000 0.557 107 T N 1.055 115.641 114.554 0.053 0.000 2.902 107 T HA 0.196 4.548 4.350 0.004 0.000 0.301 107 T C 1.665 176.450 174.700 0.142 0.000 1.012 107 T CA 0.246 62.373 62.100 0.045 0.000 1.151 107 T CB 0.605 69.475 68.868 0.003 0.000 0.946 107 T HN 0.385 nan 8.240 nan 0.000 0.542 108 I N 0.179 120.772 120.570 0.038 0.000 4.139 108 I HA 0.587 4.759 4.170 0.004 0.000 0.335 108 I C 0.776 176.983 176.117 0.150 0.000 1.327 108 I CA -0.464 60.877 61.300 0.067 0.000 1.112 108 I CB 0.454 38.287 38.000 -0.278 0.000 1.058 108 I HN 0.635 nan 8.210 nan 0.000 0.396 109 G N 1.077 109.925 108.800 0.080 0.000 2.547 109 G HA2 0.665 4.627 3.960 0.004 0.000 0.291 109 G HA3 0.665 4.627 3.960 0.004 0.000 0.291 109 G C -1.763 173.144 174.900 0.012 0.000 1.471 109 G CA -0.740 44.416 45.100 0.094 0.000 0.798 109 G HN 0.019 nan 8.290 nan 0.000 0.504 110 R N -0.983 119.521 120.500 0.006 0.000 2.710 110 R HA 0.916 5.259 4.340 0.004 0.000 0.270 110 R C -0.804 175.507 176.300 0.019 0.000 1.021 110 R CA -0.328 55.748 56.100 -0.039 0.000 0.889 110 R CB 1.657 31.830 30.300 -0.211 0.000 1.243 110 R HN 1.664 nan 8.270 nan 0.000 0.464 111 A N 0.785 123.588 122.820 -0.029 0.000 2.612 111 A HA 0.627 4.949 4.320 0.004 0.000 0.293 111 A C -1.769 175.735 177.584 -0.134 0.000 1.075 111 A CA -0.742 51.301 52.037 0.011 0.000 0.680 111 A CB 0.908 20.047 19.000 0.231 0.000 1.279 111 A HN 0.484 nan 8.150 nan 0.000 0.411 112 Y N 0.758 121.089 120.300 0.053 0.000 2.497 112 Y HA 0.343 4.895 4.550 0.004 0.000 0.334 112 Y C 1.362 177.263 175.900 0.002 0.000 1.199 112 Y CA 0.906 58.995 58.100 -0.018 0.000 1.425 112 Y CB 0.741 39.191 38.460 -0.018 0.000 1.291 112 Y HN 0.537 nan 8.280 nan 0.000 0.562 113 T N 2.561 117.190 114.554 0.125 0.000 2.780 113 T HA 0.375 4.727 4.350 0.004 0.000 0.294 113 T C 0.902 175.671 174.700 0.116 0.000 0.949 113 T CA 0.371 62.530 62.100 0.099 0.000 1.074 113 T CB 0.445 69.367 68.868 0.090 0.000 0.910 113 T HN 1.007 nan 8.240 nan 0.000 0.501 114 G N 2.809 111.612 108.800 0.004 0.000 2.153 114 G HA2 -0.242 3.720 3.960 0.004 0.000 0.252 114 G HA3 -0.242 3.720 3.960 0.004 0.000 0.252 114 G C 0.988 175.962 174.900 0.124 0.000 0.994 114 G CA 0.133 45.230 45.100 -0.004 0.000 0.698 114 G HN 1.062 nan 8.290 nan 0.000 0.521 115 G N -0.561 108.320 108.800 0.135 0.000 2.920 115 G HA2 0.337 4.299 3.960 0.004 0.000 0.208 115 G HA3 0.337 4.299 3.960 0.004 0.000 0.208 115 G C 0.778 175.783 174.900 0.175 0.000 1.159 115 G CA 0.710 45.936 45.100 0.209 0.000 0.784 115 G HN 0.685 nan 8.290 nan 0.000 0.535 116 M N 0.441 120.099 119.600 0.096 0.000 2.261 116 M HA 0.201 4.683 4.480 0.004 0.000 0.350 116 M C 1.143 177.513 176.300 0.116 0.000 1.343 116 M CA -0.052 55.314 55.300 0.110 0.000 1.003 116 M CB -0.493 32.134 32.600 0.046 0.000 1.848 116 M HN 0.278 nan 8.290 nan 0.000 0.456 117 c N 1.121 119.792 118.600 0.118 0.000 5.189 117 c HA -0.192 4.380 4.570 0.004 0.000 0.253 117 c C 0.620 174.743 174.090 0.055 0.000 1.601 117 c CA 0.701 57.076 56.329 0.077 0.000 1.533 117 c CB -2.850 39.710 42.510 0.084 0.000 2.164 117 c HN 0.963 nan 8.230 nan 0.000 0.604 118 D N 1.532 121.976 120.400 0.073 0.000 2.382 118 D HA 0.159 4.801 4.640 0.004 0.000 0.245 118 D C -1.062 175.199 176.300 -0.064 0.000 1.120 118 D CA -0.853 53.153 54.000 0.010 0.000 0.890 118 D CB 1.463 42.282 40.800 0.031 0.000 1.201 118 D HN 0.128 nan 8.370 nan 0.000 0.433 119 P HA -0.097 nan 4.420 nan 0.000 0.215 119 P C 1.062 178.268 177.300 -0.157 0.000 1.157 119 P CA 1.374 64.393 63.100 -0.136 0.000 0.874 119 P CB 0.273 31.890 31.700 -0.137 0.000 0.790 120 R N -2.498 117.849 120.500 -0.255 0.000 2.237 120 R HA 0.108 4.450 4.340 0.004 0.000 0.195 120 R C 1.760 177.970 176.300 -0.150 0.000 0.956 120 R CA 0.518 56.483 56.100 -0.226 0.000 1.029 120 R CB -0.244 29.865 30.300 -0.318 0.000 0.972 120 R HN 0.438 nan 8.270 nan 0.000 0.493 121 H N -1.436 117.515 119.070 -0.198 0.000 2.586 121 H HA 0.177 4.735 4.556 0.003 0.000 0.273 121 H C 0.547 175.913 175.328 0.062 0.000 0.997 121 H CA -0.240 55.615 56.048 -0.322 0.000 1.177 121 H CB 0.835 30.295 29.762 -0.503 0.000 1.471 121 H HN -0.093 nan 8.280 nan 0.000 0.538 122 S N 2.040 117.847 115.700 0.178 0.000 3.811 122 S HA 0.193 4.665 4.470 0.004 0.000 0.205 122 S C -0.104 174.559 174.600 0.106 0.000 1.445 122 S CA -0.510 57.841 58.200 0.251 0.000 1.097 122 S CB -1.145 62.166 63.200 0.186 0.000 1.350 122 S HN 0.309 nan 8.310 nan 0.000 0.471 123 V N -0.949 119.090 119.914 0.208 0.000 3.114 123 V HA 1.061 5.183 4.120 0.004 0.000 0.308 123 V C -0.010 176.258 176.094 0.289 0.000 1.168 123 V CA -0.567 61.805 62.300 0.120 0.000 1.015 123 V CB 1.545 33.596 31.823 0.380 0.000 1.050 123 V HN 0.340 nan 8.190 nan 0.000 0.433 124 G N 0.137 109.081 108.800 0.240 0.000 2.672 124 G HA2 0.814 4.776 3.960 0.004 0.000 0.292 124 G HA3 0.814 4.776 3.960 0.004 0.000 0.292 124 G C -1.075 173.891 174.900 0.111 0.000 1.375 124 G CA -0.249 44.989 45.100 0.230 0.000 0.890 124 G HN 2.015 nan 8.290 nan 0.000 0.476 125 V N -1.983 117.963 119.914 0.052 0.000 2.735 125 V HA 0.887 5.009 4.120 0.004 0.000 0.310 125 V C -0.913 175.247 176.094 0.111 0.000 1.061 125 V CA -1.037 61.258 62.300 -0.008 0.000 0.913 125 V CB 1.540 33.363 31.823 -0.001 0.000 1.005 125 V HN 0.688 nan 8.190 nan 0.000 0.428 126 V N 4.554 124.542 119.914 0.122 0.000 2.569 126 V HA 0.535 4.657 4.120 0.004 0.000 0.301 126 V C 0.108 176.299 176.094 0.162 0.000 1.044 126 V CA -0.636 61.765 62.300 0.168 0.000 0.874 126 V CB 1.651 33.541 31.823 0.113 0.000 1.002 126 V HN 1.090 nan 8.190 nan 0.000 0.424 127 R N 2.273 122.914 120.500 0.235 0.000 2.438 127 R HA 0.189 4.531 4.340 0.004 0.000 0.287 127 R C -0.215 176.161 176.300 0.126 0.000 1.077 127 R CA -0.410 55.744 56.100 0.090 0.000 1.034 127 R CB 0.612 30.967 30.300 0.093 0.000 0.993 127 R HN 0.783 nan 8.270 nan 0.000 0.459 128 D N 2.866 123.279 120.400 0.022 0.000 2.498 128 D HA 0.002 4.644 4.640 0.004 0.000 0.229 128 D C 0.629 176.918 176.300 -0.018 0.000 1.188 128 D CA 0.036 54.032 54.000 -0.006 0.000 1.028 128 D CB 0.140 40.958 40.800 0.030 0.000 1.087 128 D HN 0.635 nan 8.370 nan 0.000 0.510 129 H N -0.641 118.455 119.070 0.043 0.000 2.592 129 H HA 0.410 4.967 4.556 0.003 0.000 0.265 129 H C -0.188 175.182 175.328 0.070 0.000 0.955 129 H CA -0.438 55.633 56.048 0.038 0.000 1.175 129 H CB 0.443 30.231 29.762 0.042 0.000 1.433 129 H HN -0.021 nan 8.280 nan 0.000 0.537 130 S N -0.135 115.421 115.700 -0.240 0.000 2.536 130 S HA 0.245 4.718 4.470 0.004 0.000 0.287 130 S C 0.341 174.943 174.600 0.004 0.000 1.101 130 S CA -0.965 57.238 58.200 0.005 0.000 0.950 130 S CB 2.357 65.652 63.200 0.158 0.000 1.056 130 S HN 0.273 nan 8.310 nan 0.000 0.481 131 K N 1.315 121.755 120.400 0.067 0.000 2.063 131 K HA -0.083 4.239 4.320 0.004 0.000 0.208 131 K C 0.694 177.288 176.600 -0.010 0.000 1.048 131 K CA 0.877 57.190 56.287 0.044 0.000 0.928 131 K CB -0.073 32.459 32.500 0.054 0.000 0.713 131 K HN 0.379 nan 8.250 nan 0.000 0.442 132 N N 2.026 120.709 118.700 -0.028 0.000 2.405 132 N HA -0.049 4.693 4.740 0.004 0.000 0.260 132 N C 0.159 175.503 175.510 -0.278 0.000 1.152 132 N CA -0.041 52.867 53.050 -0.236 0.000 0.948 132 N CB 0.612 38.764 38.487 -0.558 0.000 1.111 132 N HN 0.144 nan 8.380 nan 0.000 0.485 133 N N 3.987 122.547 118.700 -0.233 0.000 2.520 133 N HA -0.167 4.575 4.740 0.004 0.000 0.185 133 N C 1.523 176.895 175.510 -0.231 0.000 1.068 133 N CA 0.459 53.392 53.050 -0.195 0.000 0.911 133 N CB -0.182 38.212 38.487 -0.153 0.000 0.961 133 N HN 0.497 nan 8.380 nan 0.000 0.446 134 L N -0.459 120.536 121.223 -0.379 0.000 2.043 134 L HA -0.091 4.251 4.340 0.004 0.000 0.212 134 L C 1.523 178.253 176.870 -0.234 0.000 1.075 134 L CA 1.627 56.237 54.840 -0.382 0.000 0.752 134 L CB -0.718 40.962 42.059 -0.632 0.000 0.891 134 L HN 0.256 nan 8.230 nan 0.000 0.432 135 W N -1.181 120.110 121.300 -0.015 0.000 2.584 135 W HA 0.114 4.776 4.660 0.003 0.000 0.264 135 W C 2.353 178.889 176.519 0.027 0.000 1.264 135 W CA 0.796 58.149 57.345 0.013 0.000 1.306 135 W CB -0.979 28.550 29.460 0.115 0.000 1.110 135 W HN 0.042 nan 8.180 nan 0.000 0.606 136 V N 0.834 120.753 119.914 0.008 0.000 2.453 136 V HA -0.187 3.935 4.120 0.004 0.000 0.247 136 V C 2.559 178.698 176.094 0.076 0.000 1.048 136 V CA 1.926 64.218 62.300 -0.013 0.000 1.049 136 V CB -1.384 30.346 31.823 -0.154 0.000 0.672 136 V HN 0.054 nan 8.190 nan 0.000 0.457 137 A N 0.124 122.964 122.820 0.033 0.000 1.933 137 A HA -0.157 4.165 4.320 0.004 0.000 0.218 137 A C 2.409 180.104 177.584 0.185 0.000 1.175 137 A CA 2.030 54.109 52.037 0.070 0.000 0.628 137 A CB -0.685 18.303 19.000 -0.019 0.000 0.814 137 A HN 0.327 nan 8.150 nan 0.000 0.444 138 V N -0.158 119.837 119.914 0.135 0.000 2.287 138 V HA -0.260 3.862 4.120 0.004 0.000 0.248 138 V C 2.763 178.877 176.094 0.033 0.000 1.053 138 V CA 2.549 64.820 62.300 -0.049 0.000 1.027 138 V CB -1.302 30.289 31.823 -0.387 0.000 0.646 138 V HN 0.628 nan 8.190 nan 0.000 0.447 139 T N -0.118 114.505 114.554 0.115 0.000 2.708 139 T HA -0.233 4.119 4.350 0.004 0.000 0.266 139 T C 1.891 176.704 174.700 0.188 0.000 1.037 139 T CA 1.974 64.154 62.100 0.133 0.000 1.146 139 T CB -0.320 68.668 68.868 0.200 0.000 0.865 139 T HN 0.335 nan 8.240 nan 0.000 0.435 140 M N 1.006 120.714 119.600 0.180 0.000 2.108 140 M HA -0.117 4.366 4.480 0.004 0.000 0.261 140 M C 2.806 179.251 176.300 0.242 0.000 1.066 140 M CA 1.789 57.204 55.300 0.192 0.000 1.107 140 M CB -0.511 32.177 32.600 0.148 0.000 1.356 140 M HN 0.322 nan 8.290 nan 0.000 0.406 141 A N -0.948 122.040 122.820 0.280 0.000 1.930 141 A HA -0.221 4.102 4.320 0.004 0.000 0.217 141 A C 1.796 179.579 177.584 0.331 0.000 1.175 141 A CA 2.007 54.288 52.037 0.407 0.000 0.627 141 A CB -1.075 18.165 19.000 0.399 0.000 0.815 141 A HN 0.625 nan 8.150 nan 0.000 0.443 142 H N -0.320 118.803 119.070 0.089 0.000 2.321 142 H HA -0.094 4.465 4.556 0.004 0.000 0.300 142 H C 1.922 177.284 175.328 0.058 0.000 1.087 142 H CA 1.802 57.865 56.048 0.024 0.000 1.319 142 H CB 0.142 29.890 29.762 -0.023 0.000 1.379 142 H HN 0.362 nan 8.280 nan 0.000 0.501 143 E N 0.456 120.859 120.200 0.337 0.000 2.106 143 E HA -0.129 4.224 4.350 0.004 0.000 0.192 143 E C 2.345 179.079 176.600 0.222 0.000 0.984 143 E CA 0.602 57.205 56.400 0.339 0.000 0.806 143 E CB -0.560 29.333 29.700 0.321 0.000 0.750 143 E HN 0.418 nan 8.360 nan 0.000 0.458 144 L N 1.107 122.423 121.223 0.156 0.000 2.079 144 L HA -0.045 4.297 4.340 0.004 0.000 0.210 144 L C 2.101 178.929 176.870 -0.071 0.000 1.081 144 L CA 2.264 57.069 54.840 -0.059 0.000 0.752 144 L CB -1.033 40.953 42.059 -0.122 0.000 0.896 144 L HN 0.145 nan 8.230 nan 0.000 0.433 145 G N -1.676 107.145 108.800 0.034 0.000 2.446 145 G HA2 -0.296 3.667 3.960 0.004 0.000 0.217 145 G HA3 -0.296 3.667 3.960 0.004 0.000 0.217 145 G C 1.502 176.279 174.900 -0.204 0.000 1.168 145 G CA 0.894 45.929 45.100 -0.108 0.000 0.771 145 G HN 0.542 nan 8.290 nan 0.000 0.551 146 H N 0.310 119.303 119.070 -0.127 0.000 2.353 146 H HA -0.079 4.479 4.556 0.004 0.000 0.298 146 H C 2.585 177.829 175.328 -0.140 0.000 1.103 146 H CA 1.579 57.554 56.048 -0.123 0.000 1.293 146 H CB -0.365 29.372 29.762 -0.041 0.000 1.372 146 H HN 0.300 nan 8.280 nan 0.000 0.501 147 N N 0.498 119.215 118.700 0.030 0.000 2.364 147 N HA -0.072 4.671 4.740 0.004 0.000 0.183 147 N C 1.157 176.477 175.510 -0.317 0.000 1.022 147 N CA 0.260 53.287 53.050 -0.038 0.000 0.883 147 N CB -0.105 38.415 38.487 0.055 0.000 0.965 147 N HN 0.235 nan 8.380 nan 0.000 0.438 148 L N -1.154 119.816 121.223 -0.421 0.000 2.728 148 L HA 0.307 4.649 4.340 0.004 0.000 0.235 148 L C 1.052 177.379 176.870 -0.905 0.000 1.197 148 L CA 0.081 54.517 54.840 -0.674 0.000 0.992 148 L CB -0.173 41.710 42.059 -0.292 0.000 1.263 148 L HN 0.201 nan 8.230 nan 0.000 0.484 149 G N 0.631 108.977 108.800 -0.757 0.000 2.143 149 G HA2 -0.273 3.690 3.960 0.004 0.000 0.249 149 G HA3 -0.273 3.690 3.960 0.004 0.000 0.249 149 G C 0.179 174.834 174.900 -0.408 0.000 0.981 149 G CA -0.178 44.654 45.100 -0.447 0.000 0.665 149 G HN 0.328 nan 8.290 nan 0.000 0.528 150 I N 0.913 121.253 120.570 -0.382 0.000 2.353 150 I HA 0.482 4.655 4.170 0.004 0.000 0.293 150 I C 0.837 176.718 176.117 -0.395 0.000 0.992 150 I CA -0.988 60.047 61.300 -0.441 0.000 1.268 150 I CB 0.858 38.670 38.000 -0.313 0.000 1.387 150 I HN 0.170 nan 8.210 nan 0.000 0.478 151 H N 2.905 121.971 119.070 -0.007 0.000 2.585 151 H HA 0.398 4.956 4.556 0.003 0.000 0.338 151 H C -0.595 174.748 175.328 0.026 0.000 1.295 151 H CA -0.856 55.196 56.048 0.006 0.000 1.356 151 H CB 0.648 30.422 29.762 0.020 0.000 1.736 151 H HN 0.512 nan 8.280 nan 0.000 0.629 152 H N 0.622 119.832 119.070 0.234 0.000 2.897 152 H HA -0.043 4.515 4.556 0.003 0.000 0.347 152 H C -0.246 175.143 175.328 0.101 0.000 1.068 152 H CA -0.678 55.451 56.048 0.135 0.000 1.426 152 H CB 0.505 30.368 29.762 0.168 0.000 1.410 152 H HN 0.475 nan 8.280 nan 0.000 0.597 153 D N 1.706 122.225 120.400 0.199 0.000 2.449 153 D HA -0.022 4.620 4.640 0.004 0.000 0.236 153 D C 0.652 177.019 176.300 0.111 0.000 1.149 153 D CA 0.360 54.432 54.000 0.119 0.000 0.878 153 D CB 0.865 41.705 40.800 0.067 0.000 1.198 153 D HN 0.596 nan 8.370 nan 0.000 0.446 154 T N -2.304 112.301 114.554 0.085 0.000 2.919 154 T HA 0.528 4.880 4.350 0.004 0.000 0.282 154 T C 1.458 176.183 174.700 0.041 0.000 1.020 154 T CA -0.456 61.682 62.100 0.064 0.000 0.994 154 T CB 1.347 70.253 68.868 0.064 0.000 1.180 154 T HN 0.217 nan 8.240 nan 0.000 0.566 155 G N 0.290 109.108 108.800 0.030 0.000 2.448 155 G HA2 -0.145 3.817 3.960 0.004 0.000 0.219 155 G HA3 -0.145 3.817 3.960 0.004 0.000 0.219 155 G C 1.616 176.526 174.900 0.016 0.000 1.127 155 G CA 0.959 46.069 45.100 0.017 0.000 0.766 155 G HN 0.946 nan 8.290 nan 0.000 0.552 156 S N -0.838 114.876 115.700 0.022 0.000 2.527 156 S HA 0.066 4.538 4.470 0.004 0.000 0.222 156 S C 1.118 175.731 174.600 0.023 0.000 0.985 156 S CA -0.180 58.033 58.200 0.020 0.000 0.921 156 S CB -0.535 62.679 63.200 0.022 0.000 0.772 156 S HN 0.227 nan 8.310 nan 0.000 0.529 157 c N 3.532 122.150 118.600 0.029 0.000 2.676 157 c HA 0.659 5.231 4.570 0.004 0.000 0.416 157 c C 1.048 175.150 174.090 0.019 0.000 1.299 157 c CA -0.444 55.904 56.329 0.032 0.000 2.048 157 c CB -0.246 42.290 42.510 0.043 0.000 2.713 157 c HN 0.730 nan 8.230 nan 0.000 0.624 158 S N 0.985 116.696 115.700 0.019 0.000 2.579 158 S HA 0.850 5.323 4.470 0.004 0.000 0.272 158 S C -0.783 173.821 174.600 0.006 0.000 1.141 158 S CA -0.714 57.489 58.200 0.006 0.000 0.843 158 S CB 1.015 64.218 63.200 0.005 0.000 1.122 158 S HN 1.270 nan 8.310 nan 0.000 0.468 159 c N -0.753 117.840 118.600 -0.011 0.000 3.171 159 c HA 0.954 5.527 4.570 0.004 0.000 0.308 159 c C 0.811 174.888 174.090 -0.022 0.000 1.334 159 c CA -0.265 56.055 56.329 -0.014 0.000 1.473 159 c CB 0.711 43.199 42.510 -0.037 0.000 1.866 159 c HN 1.338 nan 8.230 nan 0.000 0.465 160 G N 0.463 109.254 108.800 -0.015 0.000 3.541 160 G HA2 0.646 4.608 3.960 0.004 0.000 0.253 160 G HA3 0.646 4.608 3.960 0.004 0.000 0.253 160 G C 0.071 174.951 174.900 -0.034 0.000 1.017 160 G CA 0.652 45.742 45.100 -0.017 0.000 1.832 160 G HN 1.664 nan 8.290 nan 0.000 0.649 161 A N 0.435 123.216 122.820 -0.064 0.000 2.581 161 A HA 0.679 5.001 4.320 0.004 0.000 0.290 161 A C 0.711 178.211 177.584 -0.141 0.000 1.119 161 A CA -0.711 51.265 52.037 -0.101 0.000 0.670 161 A CB 0.821 19.745 19.000 -0.126 0.000 1.280 161 A HN 0.165 nan 8.150 nan 0.000 0.425 162 K N 0.009 120.292 120.400 -0.196 0.000 2.283 162 K HA 0.101 4.423 4.320 0.004 0.000 0.202 162 K C 0.575 177.023 176.600 -0.253 0.000 1.048 162 K CA 1.616 57.778 56.287 -0.208 0.000 0.948 162 K CB 0.064 32.436 32.500 -0.214 0.000 0.742 162 K HN 0.524 nan 8.250 nan 0.000 0.458 163 S N -0.691 114.802 115.700 -0.345 0.000 2.537 163 S HA 0.336 4.809 4.470 0.004 0.000 0.270 163 S C -1.243 173.254 174.600 -0.171 0.000 1.142 163 S CA -1.146 56.899 58.200 -0.258 0.000 0.870 163 S CB 0.927 63.948 63.200 -0.299 0.000 1.112 163 S HN 0.188 nan 8.310 nan 0.000 0.466 164 c N 4.562 123.104 118.600 -0.097 0.000 2.350 164 c HA 0.507 5.079 4.570 0.004 0.000 0.348 164 c C 2.259 176.278 174.090 -0.118 0.000 1.260 164 c CA -0.717 55.544 56.329 -0.114 0.000 1.966 164 c CB -0.681 41.786 42.510 -0.072 0.000 2.380 164 c HN 0.957 nan 8.230 nan 0.000 0.535 165 I N 1.801 122.180 120.570 -0.319 0.000 2.286 165 I HA -0.174 3.999 4.170 0.004 0.000 0.248 165 I C 1.893 177.957 176.117 -0.089 0.000 1.115 165 I CA 1.521 62.581 61.300 -0.400 0.000 1.392 165 I CB -0.103 37.267 38.000 -1.050 0.000 1.065 165 I HN 0.638 nan 8.210 nan 0.000 0.418 166 M N 0.701 120.265 119.600 -0.061 0.000 2.581 166 M HA 0.232 4.715 4.480 0.004 0.000 0.224 166 M C 0.829 177.192 176.300 0.106 0.000 1.171 166 M CA -0.195 55.111 55.300 0.010 0.000 0.993 166 M CB -1.362 31.217 32.600 -0.036 0.000 1.685 166 M HN 0.067 nan 8.290 nan 0.000 0.479 167 A N 1.111 123.963 122.820 0.053 0.000 2.531 167 A HA 0.198 4.520 4.320 0.004 0.000 0.236 167 A C 1.406 178.936 177.584 -0.090 0.000 1.062 167 A CA 0.575 52.605 52.037 -0.012 0.000 0.760 167 A CB 0.179 19.157 19.000 -0.035 0.000 0.995 167 A HN 0.603 nan 8.150 nan 0.000 0.501 168 S N 0.922 116.474 115.700 -0.247 0.000 2.489 168 S HA 0.120 4.592 4.470 0.004 0.000 0.228 168 S C 0.351 174.778 174.600 -0.287 0.000 0.995 168 S CA 0.708 58.608 58.200 -0.500 0.000 0.934 168 S CB -0.293 62.621 63.200 -0.477 0.000 0.771 168 S HN 0.558 nan 8.310 nan 0.000 0.522 169 V N 2.609 122.408 119.914 -0.192 0.000 2.448 169 V HA 0.471 4.593 4.120 0.004 0.000 0.295 169 V C -0.345 175.655 176.094 -0.156 0.000 1.025 169 V CA -1.032 61.171 62.300 -0.161 0.000 0.859 169 V CB 1.482 33.235 31.823 -0.117 0.000 0.988 169 V HN 0.465 nan 8.190 nan 0.000 0.431 170 L N 4.577 125.690 121.223 -0.183 0.000 2.455 170 L HA 0.385 4.728 4.340 0.004 0.000 0.272 170 L C 0.480 177.268 176.870 -0.137 0.000 1.174 170 L CA 1.139 55.884 54.840 -0.159 0.000 0.869 170 L CB 1.232 43.167 42.059 -0.206 0.000 1.130 170 L HN 0.736 nan 8.230 nan 0.000 0.474 171 S N 4.761 120.414 115.700 -0.079 0.000 2.437 171 S HA 0.461 4.933 4.470 0.004 0.000 0.305 171 S C -0.370 174.146 174.600 -0.141 0.000 1.109 171 S CA -0.784 57.346 58.200 -0.116 0.000 1.099 171 S CB 0.437 63.583 63.200 -0.089 0.000 1.004 171 S HN 0.669 nan 8.310 nan 0.000 0.475 172 K N 4.035 124.206 120.400 -0.382 0.000 2.250 172 K HA 0.443 4.765 4.320 0.004 0.000 0.280 172 K C -0.148 176.267 176.600 -0.308 0.000 1.098 172 K CA -0.457 55.319 56.287 -0.851 0.000 0.916 172 K CB 0.620 32.235 32.500 -1.476 0.000 1.209 172 K HN 0.532 nan 8.250 nan 0.000 0.461 173 V N -0.511 119.490 119.914 0.145 0.000 3.076 173 V HA 0.370 4.492 4.120 0.004 0.000 0.311 173 V C 0.507 176.813 176.094 0.354 0.000 1.346 173 V CA -1.074 61.305 62.300 0.131 0.000 1.056 173 V CB 1.158 32.884 31.823 -0.162 0.000 1.093 173 V HN 0.551 nan 8.190 nan 0.000 0.468 174 L N 0.958 122.261 121.223 0.133 0.000 2.513 174 L HA 0.342 4.684 4.340 0.004 0.000 0.222 174 L C 0.892 177.832 176.870 0.117 0.000 1.096 174 L CA 1.084 56.029 54.840 0.174 0.000 0.857 174 L CB 0.580 42.700 42.059 0.100 0.000 1.026 174 L HN 0.927 nan 8.230 nan 0.000 0.469 175 S N -1.593 114.031 115.700 -0.127 0.000 2.536 175 S HA 0.664 5.137 4.470 0.004 0.000 0.287 175 S C -1.162 173.171 174.600 -0.446 0.000 1.101 175 S CA -0.591 57.554 58.200 -0.093 0.000 0.950 175 S CB 1.720 64.887 63.200 -0.055 0.000 1.056 175 S HN 0.029 nan 8.310 nan 0.000 0.481 176 Y N 0.163 120.444 120.300 -0.031 0.000 2.553 176 Y HA 0.815 5.367 4.550 0.004 0.000 0.347 176 Y C 0.012 175.725 175.900 -0.311 0.000 1.019 176 Y CA -0.626 57.309 58.100 -0.275 0.000 1.032 176 Y CB 2.247 40.309 38.460 -0.664 0.000 1.284 176 Y HN 0.925 nan 8.280 nan 0.000 0.466 177 E N 0.332 120.386 120.200 -0.244 0.000 2.437 177 E HA 0.494 4.846 4.350 0.004 0.000 0.280 177 E C -2.130 174.229 176.600 -0.401 0.000 1.044 177 E CA -0.869 55.367 56.400 -0.272 0.000 0.826 177 E CB 1.016 30.668 29.700 -0.079 0.000 1.358 177 E HN 0.304 nan 8.360 nan 0.000 0.459 178 F N 1.793 121.629 119.950 -0.189 0.000 2.427 178 F HA 0.304 4.833 4.527 0.004 0.000 0.352 178 F C 1.097 176.836 175.800 -0.101 0.000 1.100 178 F CA 0.034 57.922 58.000 -0.188 0.000 1.191 178 F CB 1.093 39.939 39.000 -0.257 0.000 1.128 178 F HN 0.431 nan 8.300 nan 0.000 0.533 179 S N 1.485 117.245 115.700 0.100 0.000 2.580 179 S HA -0.011 4.461 4.470 0.004 0.000 0.266 179 S C 1.127 175.780 174.600 0.090 0.000 1.354 179 S CA -0.253 57.987 58.200 0.068 0.000 1.008 179 S CB 0.638 63.868 63.200 0.050 0.000 0.898 179 S HN 0.676 nan 8.310 nan 0.000 0.555 180 D N 0.876 121.318 120.400 0.070 0.000 2.116 180 D HA -0.176 4.466 4.640 0.004 0.000 0.193 180 D C 1.958 178.308 176.300 0.083 0.000 0.998 180 D CA 1.688 55.734 54.000 0.077 0.000 0.836 180 D CB -1.512 39.323 40.800 0.059 0.000 0.951 180 D HN 0.547 nan 8.370 nan 0.000 0.449 181 c N 0.342 118.985 118.600 0.072 0.000 2.413 181 c HA -0.088 4.485 4.570 0.004 0.000 0.276 181 c C 3.160 177.291 174.090 0.069 0.000 1.248 181 c CA 1.228 57.601 56.329 0.074 0.000 1.742 181 c CB -1.219 41.335 42.510 0.073 0.000 2.017 181 c HN 0.399 nan 8.230 nan 0.000 0.481 182 S N 0.110 115.849 115.700 0.065 0.000 2.368 182 S HA -0.211 4.261 4.470 0.004 0.000 0.225 182 S C 1.894 176.494 174.600 -0.001 0.000 1.030 182 S CA 1.372 59.584 58.200 0.020 0.000 0.999 182 S CB -0.374 62.884 63.200 0.096 0.000 0.844 182 S HN 0.698 nan 8.310 nan 0.000 0.459 183 Q N 0.886 120.725 119.800 0.065 0.000 2.079 183 Q HA -0.062 4.280 4.340 0.004 0.000 0.200 183 Q C 1.865 178.029 176.000 0.275 0.000 0.974 183 Q CA 1.026 56.928 55.803 0.164 0.000 0.840 183 Q CB -0.240 28.643 28.738 0.242 0.000 0.898 183 Q HN 0.432 nan 8.270 nan 0.000 0.430 184 N N 0.936 119.741 118.700 0.176 0.000 2.104 184 N HA -0.181 4.561 4.740 0.004 0.000 0.190 184 N C 1.673 177.261 175.510 0.131 0.000 1.024 184 N CA 1.339 54.476 53.050 0.144 0.000 0.853 184 N CB -0.193 38.352 38.487 0.097 0.000 1.008 184 N HN 0.349 nan 8.380 nan 0.000 0.424 185 Q N -0.847 119.008 119.800 0.093 0.000 2.119 185 Q HA -0.122 4.220 4.340 0.004 0.000 0.201 185 Q C 1.675 177.728 176.000 0.090 0.000 0.972 185 Q CA 0.859 56.691 55.803 0.048 0.000 0.847 185 Q CB -0.193 28.499 28.738 -0.076 0.000 0.903 185 Q HN 0.422 nan 8.270 nan 0.000 0.433 186 Y N 1.912 122.182 120.300 -0.051 0.000 2.145 186 Y HA -0.252 4.301 4.550 0.004 0.000 0.286 186 Y C 2.135 178.126 175.900 0.151 0.000 1.145 186 Y CA 1.857 59.929 58.100 -0.046 0.000 1.148 186 Y CB -0.202 38.088 38.460 -0.284 0.000 0.981 186 Y HN 0.122 nan 8.280 nan 0.000 0.507 187 E N -0.982 119.317 120.200 0.166 0.000 2.085 187 E HA -0.207 4.145 4.350 0.004 0.000 0.194 187 E C 1.941 178.557 176.600 0.026 0.000 0.994 187 E CA 2.008 58.488 56.400 0.134 0.000 0.801 187 E CB -0.153 29.651 29.700 0.174 0.000 0.743 187 E HN 0.491 nan 8.360 nan 0.000 0.453 188 T N -0.005 114.590 114.554 0.068 0.000 2.720 188 T HA -0.213 4.139 4.350 0.004 0.000 0.268 188 T C 1.441 176.185 174.700 0.072 0.000 1.037 188 T CA 1.501 63.640 62.100 0.066 0.000 1.144 188 T CB -0.551 68.375 68.868 0.096 0.000 0.864 188 T HN 0.362 nan 8.240 nan 0.000 0.444 189 Y N 1.747 122.034 120.300 -0.022 0.000 2.145 189 Y HA -0.085 4.467 4.550 0.004 0.000 0.286 189 Y C 2.024 177.904 175.900 -0.034 0.000 1.145 189 Y CA 1.133 59.228 58.100 -0.008 0.000 1.148 189 Y CB -0.539 37.909 38.460 -0.020 0.000 0.981 189 Y HN 0.124 nan 8.280 nan 0.000 0.507 190 L N -0.949 120.158 121.223 -0.193 0.000 2.046 190 L HA -0.247 4.095 4.340 0.004 0.000 0.208 190 L C 2.313 179.073 176.870 -0.182 0.000 1.077 190 L CA 1.884 56.569 54.840 -0.259 0.000 0.747 190 L CB -0.960 40.943 42.059 -0.260 0.000 0.896 190 L HN 0.229 nan 8.230 nan 0.000 0.432 191 T N -0.533 113.951 114.554 -0.117 0.000 2.777 191 T HA -0.103 4.249 4.350 0.004 0.000 0.266 191 T C 1.658 176.311 174.700 -0.078 0.000 1.040 191 T CA 1.373 63.427 62.100 -0.076 0.000 1.141 191 T CB -0.126 68.715 68.868 -0.045 0.000 0.868 191 T HN 0.295 nan 8.240 nan 0.000 0.444 192 N N -0.375 118.276 118.700 -0.083 0.000 2.368 192 N HA 0.053 4.795 4.740 0.004 0.000 0.176 192 N C 1.540 176.992 175.510 -0.096 0.000 1.021 192 N CA 0.853 53.864 53.050 -0.064 0.000 0.888 192 N CB -0.057 38.422 38.487 -0.013 0.000 0.995 192 N HN 0.579 nan 8.380 nan 0.000 0.437 193 H N -0.200 118.677 119.070 -0.321 0.000 2.367 193 H HA 0.173 4.732 4.556 0.004 0.000 0.304 193 H C -0.208 174.910 175.328 -0.351 0.000 1.023 193 H CA 0.001 55.816 56.048 -0.388 0.000 1.342 193 H CB 0.389 29.738 29.762 -0.688 0.000 1.486 193 H HN -0.118 nan 8.280 nan 0.000 0.596 194 N N 1.542 120.082 118.700 -0.267 0.000 2.642 194 N HA -0.102 4.640 4.740 0.004 0.000 0.269 194 N C -2.840 172.667 175.510 -0.005 0.000 1.073 194 N CA 0.444 53.414 53.050 -0.133 0.000 0.748 194 N CB -0.415 38.024 38.487 -0.081 0.000 0.894 194 N HN 0.352 nan 8.380 nan 0.000 0.548 195 P HA 0.027 nan 4.420 nan 0.000 0.271 195 P C 0.282 177.628 177.300 0.076 0.000 1.216 195 P CA 0.141 63.303 63.100 0.102 0.000 0.771 195 P CB 0.689 32.435 31.700 0.076 0.000 0.864 196 Q N 1.552 121.395 119.800 0.072 0.000 2.331 196 Q HA -0.054 4.289 4.340 0.004 0.000 0.203 196 Q C 1.984 178.020 176.000 0.061 0.000 0.944 196 Q CA 1.285 57.121 55.803 0.056 0.000 0.892 196 Q CB -0.362 28.399 28.738 0.039 0.000 0.983 196 Q HN 0.668 nan 8.270 nan 0.000 0.482 197 c N 0.040 118.679 118.600 0.064 0.000 2.456 197 c HA 0.083 4.655 4.570 0.004 0.000 0.279 197 c C 2.083 176.226 174.090 0.088 0.000 1.427 197 c CA -0.198 56.167 56.329 0.059 0.000 1.778 197 c CB -1.113 41.422 42.510 0.042 0.000 1.842 197 c HN 0.581 nan 8.230 nan 0.000 0.531 198 I N -1.815 118.821 120.570 0.110 0.000 3.956 198 I HA 0.428 4.600 4.170 0.004 0.000 0.333 198 I C 0.133 176.380 176.117 0.217 0.000 1.302 198 I CA -0.177 61.214 61.300 0.152 0.000 1.122 198 I CB -0.230 37.842 38.000 0.120 0.000 1.013 198 I HN 0.166 nan 8.210 nan 0.000 0.405 199 L N 1.646 122.971 121.223 0.171 0.000 2.331 199 L HA 0.489 4.831 4.340 0.004 0.000 0.275 199 L C -0.168 176.775 176.870 0.122 0.000 1.022 199 L CA -0.681 54.269 54.840 0.184 0.000 0.812 199 L CB 1.305 43.430 42.059 0.110 0.000 1.257 199 L HN 0.135 nan 8.230 nan 0.000 0.435 200 N N 1.238 119.991 118.700 0.088 0.000 2.413 200 N HA 0.256 4.998 4.740 0.004 0.000 0.266 200 N C -0.569 174.940 175.510 -0.001 0.000 1.238 200 N CA -0.598 52.431 53.050 -0.036 0.000 0.972 200 N CB 0.582 38.961 38.487 -0.180 0.000 1.210 200 N HN 0.377 nan 8.380 nan 0.000 0.547 201 K N 1.139 121.525 120.400 -0.022 0.000 2.414 201 K HA 0.135 4.457 4.320 0.004 0.000 0.272 201 K C -1.543 175.058 176.600 0.002 0.000 0.993 201 K CA -0.726 55.557 56.287 -0.008 0.000 0.964 201 K CB -0.140 32.351 32.500 -0.016 0.000 0.925 201 K HN 0.489 nan 8.250 nan 0.000 0.487 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.109 63.100 0.015 0.000 0.800 202 P CB 0.000 31.708 31.700 0.014 0.000 0.726