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 2w12_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 0.000 176.011 176.300 -0.482 0.000 0.893 2 R CA 0.000 55.880 56.100 -0.367 0.000 0.921 2 R CB 0.000 29.949 30.300 -0.586 0.000 0.687 3 F N 2.511 122.494 119.950 0.055 0.000 2.443 3 F HA 0.485 5.014 4.527 0.005 0.000 0.335 3 F C 0.489 176.330 175.800 0.068 0.000 1.104 3 F CA -0.587 57.455 58.000 0.071 0.000 1.013 3 F CB 1.952 41.034 39.000 0.137 0.000 1.136 3 F HN 0.012 nan 8.300 nan 0.000 0.470 4 S N 2.586 118.430 115.700 0.241 0.000 2.617 4 S HA 0.651 5.123 4.470 0.004 0.000 0.283 4 S C -2.887 171.823 174.600 0.183 0.000 1.189 4 S CA -1.697 56.606 58.200 0.172 0.000 1.036 4 S CB 1.197 64.468 63.200 0.118 0.000 1.014 4 S HN 0.272 nan 8.310 nan 0.000 0.522 5 P HA 0.302 nan 4.420 nan 0.000 0.268 5 P C -0.745 176.574 177.300 0.032 0.000 1.205 5 P CA -0.226 62.928 63.100 0.090 0.000 0.771 5 P CB 0.320 32.073 31.700 0.089 0.000 0.858 6 R N 2.165 122.619 120.500 -0.077 0.000 2.807 6 R HA 0.525 4.867 4.340 0.004 0.000 0.276 6 R C -0.866 175.263 176.300 -0.285 0.000 0.979 6 R CA -0.807 55.269 56.100 -0.040 0.000 0.928 6 R CB 1.140 31.489 30.300 0.082 0.000 1.191 6 R HN 0.472 nan 8.270 nan 0.000 0.471 7 Y N 1.522 121.893 120.300 0.118 0.000 2.329 7 Y HA 0.496 5.049 4.550 0.004 0.000 0.328 7 Y C 0.147 176.085 175.900 0.064 0.000 0.992 7 Y CA -0.499 57.659 58.100 0.097 0.000 1.151 7 Y CB 1.660 40.153 38.460 0.054 0.000 1.150 7 Y HN 0.338 nan 8.280 nan 0.000 0.450 8 I N 3.629 124.284 120.570 0.141 0.000 2.464 8 I HA 0.259 4.431 4.170 0.004 0.000 0.277 8 I C -0.422 175.767 176.117 0.119 0.000 1.040 8 I CA -0.627 60.727 61.300 0.090 0.000 1.153 8 I CB 1.109 39.093 38.000 -0.025 0.000 1.274 8 I HN 0.547 nan 8.210 nan 0.000 0.469 9 E N 6.508 126.795 120.200 0.145 0.000 2.299 9 E HA 0.279 4.631 4.350 0.004 0.000 0.272 9 E C -0.712 176.003 176.600 0.191 0.000 1.043 9 E CA -0.096 56.395 56.400 0.152 0.000 0.895 9 E CB 1.144 30.930 29.700 0.144 0.000 1.011 9 E HN 0.472 nan 8.360 nan 0.000 0.432 10 L N 2.346 123.664 121.223 0.158 0.000 2.307 10 L HA 0.518 4.861 4.340 0.004 0.000 0.282 10 L C 0.045 176.985 176.870 0.117 0.000 1.051 10 L CA -0.742 54.201 54.840 0.171 0.000 0.804 10 L CB 1.419 43.552 42.059 0.123 0.000 1.197 10 L HN 0.513 nan 8.230 nan 0.000 0.431 11 A N 3.557 126.416 122.820 0.064 0.000 2.318 11 A HA 0.728 5.050 4.320 0.004 0.000 0.324 11 A C -0.720 176.869 177.584 0.008 0.000 1.170 11 A CA -0.467 51.525 52.037 -0.075 0.000 0.810 11 A CB 1.490 20.208 19.000 -0.470 0.000 1.198 11 A HN 0.409 nan 8.150 nan 0.000 0.484 12 V N 2.827 122.746 119.914 0.009 0.000 2.459 12 V HA 0.488 4.611 4.120 0.004 0.000 0.295 12 V C -0.477 175.594 176.094 -0.039 0.000 1.029 12 V CA -0.444 61.857 62.300 0.000 0.000 0.874 12 V CB 1.703 33.519 31.823 -0.012 0.000 0.985 12 V HN 0.639 nan 8.190 nan 0.000 0.438 13 V N 4.053 123.904 119.914 -0.105 0.000 2.407 13 V HA 0.697 4.819 4.120 0.004 0.000 0.291 13 V C 0.295 176.106 176.094 -0.473 0.000 1.018 13 V CA -0.622 61.496 62.300 -0.303 0.000 0.842 13 V CB 1.600 33.258 31.823 -0.274 0.000 0.996 13 V HN 0.962 nan 8.190 nan 0.000 0.426 14 A N 4.027 126.598 122.820 -0.415 0.000 2.274 14 A HA 0.680 5.002 4.320 0.004 0.000 0.309 14 A C 0.089 177.441 177.584 -0.388 0.000 1.226 14 A CA -0.580 51.272 52.037 -0.308 0.000 0.853 14 A CB 0.366 19.295 19.000 -0.118 0.000 1.146 14 A HN 0.909 nan 8.150 nan 0.000 0.518 15 D N 1.062 121.280 120.400 -0.303 0.000 2.414 15 D HA 0.015 4.658 4.640 0.004 0.000 0.251 15 D C 0.828 177.232 176.300 0.173 0.000 1.252 15 D CA -0.061 53.887 54.000 -0.087 0.000 0.999 15 D CB 0.089 40.888 40.800 -0.003 0.000 1.093 15 D HN 0.597 nan 8.370 nan 0.000 0.515 16 H N -1.048 118.167 119.070 0.241 0.000 2.457 16 H HA 0.073 4.630 4.556 0.002 0.000 0.294 16 H C 2.040 177.487 175.328 0.199 0.000 1.064 16 H CA 2.154 58.337 56.048 0.224 0.000 1.330 16 H CB -0.389 29.477 29.762 0.173 0.000 1.395 16 H HN 0.530 nan 8.280 nan 0.000 0.541 17 G N 0.770 109.631 108.800 0.102 0.000 2.422 17 G HA2 -0.203 3.759 3.960 0.004 0.000 0.218 17 G HA3 -0.203 3.759 3.960 0.004 0.000 0.218 17 G C 1.546 176.423 174.900 -0.039 0.000 1.146 17 G CA 0.866 45.966 45.100 0.000 0.000 0.769 17 G HN 0.343 nan 8.290 nan 0.000 0.547 18 I N 0.135 120.716 120.570 0.019 0.000 2.226 18 I HA -0.068 4.105 4.170 0.004 0.000 0.245 18 I C 2.410 178.616 176.117 0.148 0.000 1.100 18 I CA 0.727 62.081 61.300 0.090 0.000 1.374 18 I CB -1.123 36.941 38.000 0.108 0.000 1.057 18 I HN 0.180 nan 8.210 nan 0.000 0.413 19 F N 2.310 122.221 119.950 -0.064 0.000 2.095 19 F HA -0.308 4.220 4.527 0.002 0.000 0.298 19 F C 2.827 178.546 175.800 -0.134 0.000 1.104 19 F CA 2.468 60.417 58.000 -0.084 0.000 1.232 19 F CB -0.515 38.397 39.000 -0.148 0.000 0.987 19 F HN 0.202 nan 8.300 nan 0.000 0.475 20 T N -2.033 112.394 114.554 -0.211 0.000 2.904 20 T HA -0.176 4.177 4.350 0.004 0.000 0.267 20 T C 2.082 176.634 174.700 -0.246 0.000 1.059 20 T CA 1.285 63.228 62.100 -0.261 0.000 1.137 20 T CB -0.592 68.170 68.868 -0.177 0.000 0.879 20 T HN 0.378 nan 8.240 nan 0.000 0.467 21 K N 0.241 120.485 120.400 -0.260 0.000 2.103 21 K HA -0.135 4.188 4.320 0.004 0.000 0.207 21 K C 0.733 176.993 176.600 -0.566 0.000 1.048 21 K CA 1.292 57.324 56.287 -0.426 0.000 0.930 21 K CB -0.257 31.918 32.500 -0.543 0.000 0.716 21 K HN 0.507 nan 8.250 nan 0.000 0.444 22 Y N 0.931 121.129 120.300 -0.170 0.000 2.645 22 Y HA 0.229 4.783 4.550 0.007 0.000 0.307 22 Y C -0.430 175.326 175.900 -0.240 0.000 1.151 22 Y CA -0.180 57.817 58.100 -0.172 0.000 1.291 22 Y CB -0.495 37.882 38.460 -0.139 0.000 1.135 22 Y HN 0.211 nan 8.280 nan 0.000 0.523 23 N N -0.806 117.773 118.700 -0.201 0.000 2.747 23 N HA -0.284 4.459 4.740 0.004 0.000 0.249 23 N C 0.235 175.542 175.510 -0.337 0.000 1.107 23 N CA 0.572 53.491 53.050 -0.218 0.000 0.707 23 N CB -1.289 37.125 38.487 -0.121 0.000 1.054 23 N HN 0.232 nan 8.380 nan 0.000 0.555 24 S N -2.210 113.074 115.700 -0.693 0.000 3.380 24 S HA -0.265 4.207 4.470 0.004 0.000 0.300 24 S C 0.022 174.313 174.600 -0.515 0.000 1.255 24 S CA 0.951 58.424 58.200 -1.212 0.000 0.963 24 S CB -0.869 61.894 63.200 -0.728 0.000 1.106 24 S HN 0.706 nan 8.310 nan 0.000 0.629 25 N N 1.213 119.745 118.700 -0.280 0.000 2.500 25 N HA 0.360 5.102 4.740 0.004 0.000 0.236 25 N C 0.866 176.349 175.510 -0.046 0.000 1.022 25 N CA -0.314 52.674 53.050 -0.104 0.000 0.935 25 N CB 0.231 38.676 38.487 -0.069 0.000 1.147 25 N HN 0.375 nan 8.380 nan 0.000 0.512 26 L N 2.718 123.956 121.223 0.026 0.000 2.131 26 L HA -0.159 4.183 4.340 0.004 0.000 0.210 26 L C 1.632 178.499 176.870 -0.004 0.000 1.092 26 L CA 0.998 55.873 54.840 0.059 0.000 0.759 26 L CB -0.294 41.830 42.059 0.107 0.000 0.903 26 L HN 0.559 nan 8.230 nan 0.000 0.435 27 N N -0.640 118.048 118.700 -0.020 0.000 2.069 27 N HA -0.175 4.567 4.740 0.004 0.000 0.191 27 N C 1.673 177.135 175.510 -0.080 0.000 1.031 27 N CA 1.810 54.834 53.050 -0.043 0.000 0.852 27 N CB -0.223 38.240 38.487 -0.040 0.000 1.018 27 N HN 0.252 nan 8.380 nan 0.000 0.423 28 T N 1.293 115.786 114.554 -0.100 0.000 2.746 28 T HA -0.055 4.298 4.350 0.004 0.000 0.267 28 T C 2.006 176.539 174.700 -0.278 0.000 1.039 28 T CA 0.860 62.856 62.100 -0.175 0.000 1.142 28 T CB -0.248 68.521 68.868 -0.165 0.000 0.866 28 T HN 0.181 nan 8.240 nan 0.000 0.444 29 I N 0.584 121.010 120.570 -0.240 0.000 2.202 29 I HA -0.146 4.027 4.170 0.004 0.000 0.242 29 I C 2.817 178.846 176.117 -0.148 0.000 1.091 29 I CA 1.277 62.430 61.300 -0.245 0.000 1.368 29 I CB -0.323 37.618 38.000 -0.099 0.000 1.058 29 I HN 0.101 nan 8.210 nan 0.000 0.410 30 R N 0.076 120.526 120.500 -0.082 0.000 2.081 30 R HA -0.126 4.217 4.340 0.004 0.000 0.235 30 R C 2.338 178.613 176.300 -0.040 0.000 1.131 30 R CA 1.926 58.001 56.100 -0.042 0.000 0.960 30 R CB -0.641 29.642 30.300 -0.028 0.000 0.856 30 R HN 0.330 nan 8.270 nan 0.000 0.436 31 T N 0.418 114.925 114.554 -0.078 0.000 2.746 31 T HA -0.150 4.202 4.350 0.004 0.000 0.267 31 T C 1.767 176.432 174.700 -0.059 0.000 1.039 31 T CA 1.270 63.331 62.100 -0.066 0.000 1.142 31 T CB -0.124 68.688 68.868 -0.094 0.000 0.866 31 T HN 0.269 nan 8.240 nan 0.000 0.444 32 R N 0.439 120.857 120.500 -0.137 0.000 2.066 32 R HA -0.050 4.292 4.340 0.004 0.000 0.232 32 R C 2.348 178.588 176.300 -0.100 0.000 1.131 32 R CA 1.117 57.123 56.100 -0.156 0.000 0.955 32 R CB -0.490 29.640 30.300 -0.285 0.000 0.851 32 R HN 0.199 nan 8.270 nan 0.000 0.432 33 V N 0.219 120.083 119.914 -0.082 0.000 2.343 33 V HA -0.253 3.869 4.120 0.004 0.000 0.247 33 V C 2.152 178.234 176.094 -0.019 0.000 1.051 33 V CA 2.286 64.556 62.300 -0.049 0.000 1.036 33 V CB -0.701 31.100 31.823 -0.036 0.000 0.654 33 V HN 0.513 nan 8.190 nan 0.000 0.451 34 H N 0.466 119.492 119.070 -0.072 0.000 2.353 34 H HA -0.163 4.396 4.556 0.004 0.000 0.300 34 H C 2.301 177.586 175.328 -0.071 0.000 1.090 34 H CA 2.211 58.224 56.048 -0.058 0.000 1.327 34 H CB 0.055 29.786 29.762 -0.053 0.000 1.383 34 H HN 0.516 nan 8.280 nan 0.000 0.508 35 E N -0.181 120.018 120.200 -0.001 0.000 2.077 35 E HA -0.183 4.170 4.350 0.004 0.000 0.193 35 E C 2.256 178.769 176.600 -0.146 0.000 0.989 35 E CA 1.369 57.723 56.400 -0.076 0.000 0.800 35 E CB -0.042 29.623 29.700 -0.059 0.000 0.746 35 E HN 0.592 nan 8.360 nan 0.000 0.452 36 M N 0.161 119.687 119.600 -0.123 0.000 2.132 36 M HA -0.159 4.323 4.480 0.004 0.000 0.263 36 M C 2.109 178.328 176.300 -0.135 0.000 1.065 36 M CA 0.932 56.158 55.300 -0.123 0.000 1.122 36 M CB -0.167 32.385 32.600 -0.081 0.000 1.365 36 M HN 0.110 nan 8.290 nan 0.000 0.411 37 L N 0.729 121.871 121.223 -0.136 0.000 2.046 37 L HA -0.204 4.138 4.340 0.004 0.000 0.208 37 L C 2.171 178.932 176.870 -0.182 0.000 1.077 37 L CA 1.861 56.623 54.840 -0.131 0.000 0.747 37 L CB -1.482 40.501 42.059 -0.128 0.000 0.896 37 L HN 0.373 nan 8.230 nan 0.000 0.432 38 N N -1.096 117.447 118.700 -0.261 0.000 2.120 38 N HA -0.184 4.558 4.740 0.004 0.000 0.188 38 N C 1.677 177.037 175.510 -0.250 0.000 1.024 38 N CA 1.970 54.870 53.050 -0.250 0.000 0.852 38 N CB -0.061 38.264 38.487 -0.270 0.000 1.003 38 N HN 0.281 nan 8.380 nan 0.000 0.424 39 T N -0.456 113.917 114.554 -0.301 0.000 2.746 39 T HA -0.066 4.287 4.350 0.004 0.000 0.267 39 T C 1.924 176.207 174.700 -0.694 0.000 1.039 39 T CA 1.202 62.996 62.100 -0.510 0.000 1.142 39 T CB -0.379 68.207 68.868 -0.470 0.000 0.866 39 T HN 0.034 nan 8.240 nan 0.000 0.444 40 V N 2.093 121.807 119.914 -0.333 0.000 2.295 40 V HA -0.211 3.912 4.120 0.004 0.000 0.246 40 V C 2.246 178.371 176.094 0.051 0.000 1.049 40 V CA 1.827 64.102 62.300 -0.043 0.000 1.024 40 V CB -0.774 31.103 31.823 0.090 0.000 0.648 40 V HN 0.466 nan 8.190 nan 0.000 0.447 41 N N 0.466 119.139 118.700 -0.045 0.000 2.149 41 N HA -0.119 4.623 4.740 0.004 0.000 0.188 41 N C 1.863 177.359 175.510 -0.024 0.000 1.019 41 N CA 1.390 54.434 53.050 -0.011 0.000 0.857 41 N CB -0.517 37.942 38.487 -0.046 0.000 0.997 41 N HN 0.506 nan 8.380 nan 0.000 0.426 42 G N -0.061 108.656 108.800 -0.139 0.000 2.418 42 G HA2 -0.222 3.740 3.960 0.004 0.000 0.217 42 G HA3 -0.222 3.740 3.960 0.004 0.000 0.217 42 G C 0.963 175.860 174.900 -0.005 0.000 1.158 42 G CA 0.506 45.531 45.100 -0.125 0.000 0.771 42 G HN 0.194 nan 8.290 nan 0.000 0.545 43 F N -0.410 119.540 119.950 -0.000 0.000 2.216 43 F HA 0.102 4.631 4.527 0.003 0.000 0.300 43 F C 2.036 177.790 175.800 -0.078 0.000 1.085 43 F CA 0.022 57.971 58.000 -0.086 0.000 1.326 43 F CB -0.708 38.169 39.000 -0.205 0.000 1.027 43 F HN 0.151 nan 8.300 nan 0.000 0.497 44 Y N -0.734 119.682 120.300 0.193 0.000 2.466 44 Y HA 0.123 4.675 4.550 0.004 0.000 0.272 44 Y C 2.140 177.971 175.900 -0.116 0.000 1.169 44 Y CA -0.025 58.089 58.100 0.022 0.000 1.285 44 Y CB -0.333 38.070 38.460 -0.095 0.000 1.078 44 Y HN -0.111 nan 8.280 nan 0.000 0.523 45 R N -0.197 120.323 120.500 0.032 0.000 2.117 45 R HA -0.190 4.152 4.340 0.004 0.000 0.243 45 R C 2.381 178.674 176.300 -0.012 0.000 1.143 45 R CA 1.753 57.830 56.100 -0.039 0.000 0.968 45 R CB -0.392 29.908 30.300 -0.001 0.000 0.863 45 R HN 0.372 nan 8.270 nan 0.000 0.444 46 S N 0.050 115.762 115.700 0.019 0.000 2.442 46 S HA -0.076 4.397 4.470 0.004 0.000 0.236 46 S C 1.731 176.343 174.600 0.019 0.000 1.007 46 S CA 1.109 59.336 58.200 0.045 0.000 0.965 46 S CB -0.053 63.189 63.200 0.069 0.000 0.773 46 S HN 0.261 nan 8.310 nan 0.000 0.504 47 V N -2.581 117.250 119.914 -0.138 0.000 3.319 47 V HA 0.395 4.517 4.120 0.004 0.000 0.317 47 V C 0.238 176.245 176.094 -0.145 0.000 1.411 47 V CA 0.223 62.312 62.300 -0.352 0.000 1.112 47 V CB -0.725 30.565 31.823 -0.888 0.000 1.031 47 V HN 0.290 nan 8.190 nan 0.000 0.448 48 D N 0.156 120.517 120.400 -0.067 0.000 2.800 48 D HA -0.157 4.486 4.640 0.004 0.000 0.232 48 D C -0.210 175.983 176.300 -0.179 0.000 1.137 48 D CA 0.920 54.883 54.000 -0.062 0.000 0.718 48 D CB -1.180 39.700 40.800 0.132 0.000 1.084 48 D HN 0.459 nan 8.370 nan 0.000 0.432 49 V N 2.078 121.825 119.914 -0.279 0.000 2.427 49 V HA 0.374 4.497 4.120 0.004 0.000 0.286 49 V C 0.453 176.254 176.094 -0.489 0.000 1.034 49 V CA -0.495 61.626 62.300 -0.299 0.000 0.893 49 V CB 1.807 33.462 31.823 -0.279 0.000 0.982 49 V HN 0.179 nan 8.190 nan 0.000 0.452 50 H N 3.530 122.447 119.070 -0.254 0.000 2.489 50 H HA 0.668 5.226 4.556 0.004 0.000 0.343 50 H C -0.235 175.037 175.328 -0.093 0.000 1.086 50 H CA -0.541 55.414 56.048 -0.154 0.000 1.198 50 H CB 2.173 31.832 29.762 -0.172 0.000 1.490 50 H HN 0.675 nan 8.280 nan 0.000 0.504 51 A N 5.356 128.195 122.820 0.032 0.000 2.893 51 A HA 0.320 4.642 4.320 0.004 0.000 0.333 51 A C -2.661 174.956 177.584 0.054 0.000 1.152 51 A CA -1.484 50.558 52.037 0.009 0.000 0.782 51 A CB 0.298 19.239 19.000 -0.097 0.000 1.108 51 A HN 0.328 nan 8.150 nan 0.000 0.469 52 P HA 0.149 nan 4.420 nan 0.000 0.272 52 P C -0.257 177.086 177.300 0.072 0.000 1.223 52 P CA -0.217 62.936 63.100 0.088 0.000 0.784 52 P CB 0.921 32.688 31.700 0.110 0.000 0.923 53 L N 2.456 123.712 121.223 0.056 0.000 2.342 53 L HA 0.321 4.663 4.340 0.004 0.000 0.285 53 L C 1.355 178.263 176.870 0.064 0.000 1.095 53 L CA 0.061 54.934 54.840 0.055 0.000 0.843 53 L CB -0.163 41.923 42.059 0.045 0.000 1.201 53 L HN 0.489 nan 8.230 nan 0.000 0.445 54 A N 4.747 127.612 122.820 0.075 0.000 1.929 54 A HA 0.034 4.357 4.320 0.004 0.000 0.216 54 A C 0.942 178.559 177.584 0.056 0.000 1.176 54 A CA 0.923 53.006 52.037 0.076 0.000 0.628 54 A CB -0.238 18.829 19.000 0.112 0.000 0.816 54 A HN 0.803 nan 8.150 nan 0.000 0.444 55 N N -1.538 117.186 118.700 0.041 0.000 2.710 55 N HA 0.324 5.067 4.740 0.004 0.000 0.257 55 N C -2.399 173.124 175.510 0.022 0.000 1.140 55 N CA -0.548 52.521 53.050 0.032 0.000 0.953 55 N CB 1.293 39.794 38.487 0.024 0.000 1.664 55 N HN 0.129 nan 8.380 nan 0.000 0.497 56 L N 2.377 123.617 121.223 0.027 0.000 2.325 56 L HA 0.544 4.886 4.340 0.004 0.000 0.281 56 L C -0.463 176.423 176.870 0.027 0.000 1.004 56 L CA -0.218 54.631 54.840 0.016 0.000 0.823 56 L CB 1.293 43.360 42.059 0.014 0.000 1.236 56 L HN 0.618 nan 8.230 nan 0.000 0.415 57 E N 3.763 123.973 120.200 0.017 0.000 2.166 57 E HA 0.652 5.004 4.350 0.004 0.000 0.275 57 E C -1.729 174.851 176.600 -0.034 0.000 0.941 57 E CA -0.757 55.674 56.400 0.052 0.000 0.784 57 E CB 1.719 31.498 29.700 0.133 0.000 1.115 57 E HN 0.524 nan 8.360 nan 0.000 0.399 58 V N 4.706 124.640 119.914 0.034 0.000 2.487 58 V HA 0.225 4.347 4.120 0.004 0.000 0.298 58 V C -0.734 175.441 176.094 0.136 0.000 1.028 58 V CA -0.851 61.458 62.300 0.015 0.000 0.860 58 V CB 1.195 33.067 31.823 0.082 0.000 0.991 58 V HN 0.768 nan 8.190 nan 0.000 0.427 59 W N 4.119 125.398 121.300 -0.035 0.000 1.836 59 W HA 0.241 4.902 4.660 0.001 0.000 0.449 59 W C 1.566 178.006 176.519 -0.132 0.000 0.787 59 W CA -0.677 56.630 57.345 -0.063 0.000 1.729 59 W CB -0.349 29.093 29.460 -0.031 0.000 1.802 59 W HN 0.854 nan 8.180 nan 0.000 0.257 60 S N -0.042 115.540 115.700 -0.196 0.000 2.489 60 S HA -0.062 4.410 4.470 0.004 0.000 0.228 60 S C 1.421 175.788 174.600 -0.389 0.000 0.995 60 S CA 0.670 58.313 58.200 -0.929 0.000 0.934 60 S CB 0.336 62.929 63.200 -1.011 0.000 0.771 60 S HN 0.368 nan 8.310 nan 0.000 0.522 61 K N 0.508 120.805 120.400 -0.173 0.000 2.218 61 K HA 0.198 4.520 4.320 0.004 0.000 0.214 61 K C 0.671 177.018 176.600 -0.422 0.000 1.033 61 K CA 0.413 56.580 56.287 -0.200 0.000 0.949 61 K CB -0.008 32.407 32.500 -0.141 0.000 0.993 61 K HN 0.454 nan 8.250 nan 0.000 0.464 62 Q N 1.098 120.705 119.800 -0.323 0.000 2.501 62 Q HA 0.251 4.593 4.340 0.004 0.000 0.288 62 Q C -1.621 174.209 176.000 -0.283 0.000 1.051 62 Q CA -0.705 54.875 55.803 -0.372 0.000 0.788 62 Q CB 1.013 29.574 28.738 -0.295 0.000 1.469 62 Q HN -0.073 nan 8.270 nan 0.000 0.416 63 D N 1.448 121.732 120.400 -0.193 0.000 2.424 63 D HA 0.155 4.797 4.640 0.004 0.000 0.244 63 D C 0.899 176.762 176.300 -0.728 0.000 1.134 63 D CA 0.056 53.895 54.000 -0.268 0.000 0.881 63 D CB 0.948 41.750 40.800 0.003 0.000 1.191 63 D HN 0.493 nan 8.370 nan 0.000 0.445 64 L N 2.048 122.285 121.223 -1.643 0.000 2.509 64 L HA 0.172 4.514 4.340 0.004 0.000 0.222 64 L C 1.029 177.451 176.870 -0.746 0.000 1.123 64 L CA 0.344 54.452 54.840 -1.219 0.000 0.856 64 L CB -0.316 40.862 42.059 -1.470 0.000 0.985 64 L HN 0.389 nan 8.230 nan 0.000 0.456 65 I N -4.080 116.126 120.570 -0.607 0.000 3.108 65 I HA 0.488 4.660 4.170 0.004 0.000 0.312 65 I C -0.348 175.732 176.117 -0.062 0.000 1.095 65 I CA -1.307 59.889 61.300 -0.173 0.000 1.000 65 I CB 1.726 39.731 38.000 0.009 0.000 1.229 65 I HN -0.304 nan 8.210 nan 0.000 0.454 66 K N 2.927 123.334 120.400 0.011 0.000 2.338 66 K HA 0.346 4.669 4.320 0.004 0.000 0.290 66 K C -1.151 175.507 176.600 0.097 0.000 1.069 66 K CA -0.219 56.093 56.287 0.043 0.000 0.941 66 K CB 0.490 33.014 32.500 0.040 0.000 1.023 66 K HN 0.533 nan 8.250 nan 0.000 0.477 67 V N 6.526 126.507 119.914 0.111 0.000 2.387 67 V HA 0.119 4.242 4.120 0.004 0.000 0.260 67 V C 0.297 176.471 176.094 0.134 0.000 1.054 67 V CA -0.301 62.086 62.300 0.145 0.000 0.967 67 V CB 0.267 32.166 31.823 0.127 0.000 1.036 67 V HN 0.739 nan 8.190 nan 0.000 0.481 68 Q N 3.266 123.172 119.800 0.177 0.000 2.214 68 Q HA 0.363 4.706 4.340 0.004 0.000 0.251 68 Q C 0.760 176.912 176.000 0.253 0.000 0.936 68 Q CA -0.677 55.224 55.803 0.162 0.000 0.894 68 Q CB 1.907 30.721 28.738 0.128 0.000 1.252 68 Q HN 0.533 nan 8.270 nan 0.000 0.448 69 K N 0.469 120.985 120.400 0.193 0.000 2.211 69 K HA -0.107 4.215 4.320 0.004 0.000 0.203 69 K C 0.316 177.079 176.600 0.272 0.000 1.050 69 K CA 0.645 57.084 56.287 0.254 0.000 0.945 69 K CB 0.160 32.737 32.500 0.129 0.000 0.732 69 K HN 0.528 nan 8.250 nan 0.000 0.451 70 D N 0.881 121.365 120.400 0.140 0.000 2.348 70 D HA -0.027 4.616 4.640 0.004 0.000 0.259 70 D C 0.860 177.134 176.300 -0.043 0.000 1.296 70 D CA 0.043 54.070 54.000 0.044 0.000 0.931 70 D CB 1.007 41.825 40.800 0.030 0.000 1.067 70 D HN 0.108 nan 8.370 nan 0.000 0.503 71 S N 2.185 117.739 115.700 -0.243 0.000 2.419 71 S HA -0.155 4.317 4.470 0.004 0.000 0.233 71 S C 1.829 176.214 174.600 -0.359 0.000 1.016 71 S CA 0.834 58.638 58.200 -0.660 0.000 0.974 71 S CB -0.048 62.500 63.200 -1.086 0.000 0.786 71 S HN 0.333 nan 8.310 nan 0.000 0.492 72 S N 2.206 117.780 115.700 -0.211 0.000 2.368 72 S HA -0.020 4.453 4.470 0.004 0.000 0.225 72 S C 1.891 176.449 174.600 -0.070 0.000 1.030 72 S CA 1.226 59.337 58.200 -0.148 0.000 0.999 72 S CB -0.261 62.880 63.200 -0.099 0.000 0.844 72 S HN 0.625 nan 8.310 nan 0.000 0.459 73 K N 0.626 121.009 120.400 -0.027 0.000 2.057 73 K HA -0.025 4.298 4.320 0.004 0.000 0.206 73 K C 2.296 178.941 176.600 0.074 0.000 1.050 73 K CA 1.468 57.777 56.287 0.037 0.000 0.935 73 K CB -0.463 32.067 32.500 0.050 0.000 0.715 73 K HN 0.241 nan 8.250 nan 0.000 0.439 74 T N 2.117 116.706 114.554 0.059 0.000 2.746 74 T HA -0.123 4.229 4.350 0.004 0.000 0.267 74 T C 1.750 176.543 174.700 0.154 0.000 1.039 74 T CA 0.964 63.144 62.100 0.134 0.000 1.142 74 T CB -0.200 68.784 68.868 0.193 0.000 0.866 74 T HN 0.088 nan 8.240 nan 0.000 0.444 75 L N 1.507 122.750 121.223 0.033 0.000 2.042 75 L HA -0.038 4.304 4.340 0.004 0.000 0.210 75 L C 2.318 179.327 176.870 0.231 0.000 1.076 75 L CA 1.934 56.812 54.840 0.063 0.000 0.749 75 L CB -0.511 41.430 42.059 -0.196 0.000 0.893 75 L HN 0.096 nan 8.230 nan 0.000 0.432 76 K N -1.184 119.331 120.400 0.192 0.000 2.025 76 K HA -0.134 4.189 4.320 0.004 0.000 0.207 76 K C 2.055 178.831 176.600 0.295 0.000 1.049 76 K CA 1.584 58.052 56.287 0.302 0.000 0.933 76 K CB -0.117 32.512 32.500 0.215 0.000 0.714 76 K HN 0.394 nan 8.250 nan 0.000 0.438 77 S N 0.501 116.355 115.700 0.257 0.000 2.368 77 S HA -0.133 4.339 4.470 0.004 0.000 0.225 77 S C 1.522 176.345 174.600 0.373 0.000 1.030 77 S CA 1.213 59.574 58.200 0.267 0.000 0.999 77 S CB -0.406 62.930 63.200 0.226 0.000 0.844 77 S HN 0.386 nan 8.310 nan 0.000 0.459 78 F N 2.553 122.662 119.950 0.265 0.000 2.186 78 F HA 0.042 4.572 4.527 0.004 0.000 0.299 78 F C 2.239 178.288 175.800 0.416 0.000 1.090 78 F CA 1.089 59.299 58.000 0.349 0.000 1.307 78 F CB -0.958 38.197 39.000 0.258 0.000 1.019 78 F HN 0.209 nan 8.300 nan 0.000 0.489 79 G N -0.356 108.638 108.800 0.324 0.000 2.418 79 G HA2 -0.232 3.731 3.960 0.004 0.000 0.217 79 G HA3 -0.232 3.731 3.960 0.004 0.000 0.217 79 G C 1.536 176.490 174.900 0.089 0.000 1.158 79 G CA 0.845 46.065 45.100 0.199 0.000 0.771 79 G HN 0.441 nan 8.290 nan 0.000 0.545 80 E N -0.736 119.558 120.200 0.158 0.000 2.077 80 E HA -0.152 4.200 4.350 0.004 0.000 0.193 80 E C 2.023 178.678 176.600 0.091 0.000 0.989 80 E CA 0.960 57.421 56.400 0.101 0.000 0.800 80 E CB -0.252 29.528 29.700 0.134 0.000 0.746 80 E HN 0.638 nan 8.360 nan 0.000 0.452 81 W N 2.177 123.462 121.300 -0.025 0.000 2.358 81 W HA -0.173 4.491 4.660 0.008 0.000 0.303 81 W C 2.321 178.780 176.519 -0.099 0.000 1.208 81 W CA 1.391 58.715 57.345 -0.036 0.000 1.274 81 W CB 0.053 29.536 29.460 0.038 0.000 1.138 81 W HN -0.144 nan 8.180 nan 0.000 0.515 82 R N 1.249 121.615 120.500 -0.223 0.000 2.091 82 R HA -0.231 4.112 4.340 0.004 0.000 0.238 82 R C 2.062 178.162 176.300 -0.334 0.000 1.136 82 R CA 2.271 58.109 56.100 -0.436 0.000 0.959 82 R CB -1.043 29.058 30.300 -0.333 0.000 0.856 82 R HN 0.484 nan 8.270 nan 0.000 0.437 83 E N 0.131 120.200 120.200 -0.217 0.000 2.047 83 E HA -0.218 4.134 4.350 0.004 0.000 0.191 83 E C 2.220 178.700 176.600 -0.201 0.000 0.987 83 E CA 1.046 57.338 56.400 -0.180 0.000 0.799 83 E CB -0.111 29.506 29.700 -0.138 0.000 0.752 83 E HN 0.273 nan 8.360 nan 0.000 0.449 84 R N -0.352 120.017 120.500 -0.218 0.000 2.075 84 R HA -0.093 4.249 4.340 0.004 0.000 0.226 84 R C 0.961 177.103 176.300 -0.263 0.000 1.114 84 R CA 1.876 57.863 56.100 -0.188 0.000 0.972 84 R CB 0.215 30.442 30.300 -0.122 0.000 0.869 84 R HN 0.152 nan 8.270 nan 0.000 0.437 85 D N -0.547 119.560 120.400 -0.488 0.000 2.626 85 D HA -0.031 4.612 4.640 0.004 0.000 0.274 85 D C 1.517 177.475 176.300 -0.570 0.000 1.045 85 D CA 0.180 53.859 54.000 -0.535 0.000 0.925 85 D CB -0.092 40.309 40.800 -0.665 0.000 1.260 85 D HN 0.093 nan 8.370 nan 0.000 0.490 86 L N 0.838 121.543 121.223 -0.863 0.000 2.068 86 L HA 0.126 4.468 4.340 0.004 0.000 0.204 86 L C 2.056 178.839 176.870 -0.146 0.000 1.076 86 L CA 1.212 55.741 54.840 -0.518 0.000 0.753 86 L CB -0.530 41.137 42.059 -0.653 0.000 0.910 86 L HN -0.037 nan 8.230 nan 0.000 0.439 87 L N -0.137 121.028 121.223 -0.098 0.000 2.013 87 L HA -0.199 4.144 4.340 0.004 0.000 0.212 87 L C -0.223 176.613 176.870 -0.056 0.000 1.073 87 L CA 1.595 56.414 54.840 -0.036 0.000 0.753 87 L CB -1.566 40.409 42.059 -0.140 0.000 0.890 87 L HN 0.278 nan 8.230 nan 0.000 0.432 88 P HA -0.127 nan 4.420 nan 0.000 0.222 88 P C 1.246 178.523 177.300 -0.038 0.000 1.147 88 P CA 1.257 64.317 63.100 -0.066 0.000 0.790 88 P CB 0.022 31.673 31.700 -0.081 0.000 0.780 89 R N -1.136 119.343 120.500 -0.035 0.000 2.146 89 R HA 0.224 4.567 4.340 0.004 0.000 0.206 89 R C 0.618 176.934 176.300 0.026 0.000 1.049 89 R CA 0.386 56.482 56.100 -0.007 0.000 1.029 89 R CB 0.022 30.316 30.300 -0.009 0.000 0.949 89 R HN 0.206 nan 8.270 nan 0.000 0.471 90 I N -0.788 119.816 120.570 0.056 0.000 2.500 90 I HA 0.273 4.446 4.170 0.004 0.000 0.286 90 I C -1.072 175.173 176.117 0.213 0.000 1.063 90 I CA -0.508 60.852 61.300 0.101 0.000 1.062 90 I CB 2.392 40.430 38.000 0.063 0.000 1.223 90 I HN -0.199 nan 8.210 nan 0.000 0.435 91 S N 7.758 123.542 115.700 0.140 0.000 2.488 91 S HA 0.476 4.948 4.470 0.004 0.000 0.278 91 S C -0.351 174.368 174.600 0.198 0.000 1.259 91 S CA -0.065 58.200 58.200 0.108 0.000 1.061 91 S CB -0.375 62.856 63.200 0.052 0.000 0.910 91 S HN 0.884 nan 8.310 nan 0.000 0.491 92 H N 0.892 119.974 119.070 0.020 0.000 2.987 92 H HA 0.344 4.903 4.556 0.004 0.000 0.316 92 H C -1.179 174.181 175.328 0.054 0.000 1.380 92 H CA -0.824 55.251 56.048 0.045 0.000 1.160 92 H CB 0.501 30.296 29.762 0.054 0.000 1.865 92 H HN 0.398 nan 8.280 nan 0.000 0.521 93 D N -0.465 119.976 120.400 0.067 0.000 2.388 93 D HA 0.035 4.678 4.640 0.004 0.000 0.208 93 D C 0.003 176.401 176.300 0.164 0.000 1.035 93 D CA 0.951 54.978 54.000 0.045 0.000 0.875 93 D CB 0.879 41.741 40.800 0.103 0.000 0.984 93 D HN 0.583 nan 8.370 nan 0.000 0.508 94 H N -0.394 118.799 119.070 0.204 0.000 3.085 94 H HA 0.555 5.114 4.556 0.004 0.000 0.356 94 H C -1.792 173.760 175.328 0.372 0.000 1.178 94 H CA -0.611 55.581 56.048 0.240 0.000 1.214 94 H CB 1.583 31.429 29.762 0.139 0.000 1.881 94 H HN -0.081 nan 8.280 nan 0.000 0.538 95 A N 3.891 126.664 122.820 -0.078 0.000 2.386 95 A HA 0.609 4.931 4.320 0.004 0.000 0.311 95 A C -1.183 176.470 177.584 0.114 0.000 1.068 95 A CA -0.758 51.336 52.037 0.095 0.000 0.743 95 A CB 1.732 20.847 19.000 0.192 0.000 1.258 95 A HN 0.703 nan 8.150 nan 0.000 0.429 96 Q N 0.737 120.646 119.800 0.182 0.000 2.340 96 Q HA 0.455 4.798 4.340 0.004 0.000 0.268 96 Q C -1.404 174.521 176.000 -0.126 0.000 1.031 96 Q CA -0.887 54.965 55.803 0.082 0.000 0.804 96 Q CB 2.680 31.477 28.738 0.099 0.000 1.286 96 Q HN 0.680 nan 8.270 nan 0.000 0.448 97 L N 3.628 124.474 121.223 -0.629 0.000 2.313 97 L HA 0.316 4.658 4.340 0.004 0.000 0.282 97 L C -1.321 175.326 176.870 -0.371 0.000 1.092 97 L CA -0.284 54.072 54.840 -0.807 0.000 0.831 97 L CB 0.533 41.739 42.059 -1.422 0.000 1.159 97 L HN 0.520 nan 8.230 nan 0.000 0.442 98 L N 5.388 126.438 121.223 -0.288 0.000 2.264 98 L HA 0.609 4.951 4.340 0.004 0.000 0.289 98 L C -0.156 176.606 176.870 -0.180 0.000 1.044 98 L CA 0.479 55.220 54.840 -0.165 0.000 0.807 98 L CB 1.396 43.385 42.059 -0.118 0.000 1.192 98 L HN 0.774 nan 8.230 nan 0.000 0.425 99 T N 3.056 117.525 114.554 -0.142 0.000 2.893 99 T HA 0.656 5.008 4.350 0.004 0.000 0.293 99 T C 0.591 175.191 174.700 -0.166 0.000 1.027 99 T CA 0.019 62.017 62.100 -0.170 0.000 0.988 99 T CB 1.645 70.374 68.868 -0.232 0.000 1.043 99 T HN 0.714 nan 8.240 nan 0.000 0.461 100 A N 3.519 126.258 122.820 -0.136 0.000 2.251 100 A HA 0.418 4.741 4.320 0.004 0.000 0.209 100 A C 0.863 178.332 177.584 -0.191 0.000 1.187 100 A CA 0.073 52.027 52.037 -0.138 0.000 0.823 100 A CB -0.202 18.732 19.000 -0.110 0.000 0.846 100 A HN 0.671 nan 8.150 nan 0.000 0.486 101 V N 0.940 120.691 119.914 -0.272 0.000 2.673 101 V HA -0.014 4.108 4.120 0.004 0.000 0.303 101 V C 0.474 176.318 176.094 -0.416 0.000 1.046 101 V CA 0.160 62.270 62.300 -0.317 0.000 1.126 101 V CB 1.351 32.965 31.823 -0.349 0.000 0.934 101 V HN 0.170 nan 8.190 nan 0.000 0.487 102 V N 6.959 126.737 119.914 -0.227 0.000 2.326 102 V HA 0.164 4.287 4.120 0.004 0.000 0.249 102 V C 0.198 176.252 176.094 -0.066 0.000 1.114 102 V CA -0.292 61.923 62.300 -0.142 0.000 1.028 102 V CB -0.943 30.847 31.823 -0.055 0.000 1.170 102 V HN 0.536 nan 8.190 nan 0.000 0.494 103 F N 2.142 122.092 119.950 -0.000 0.000 2.589 103 F HA 0.124 4.653 4.527 0.003 0.000 0.352 103 F C 1.190 176.984 175.800 -0.009 0.000 1.168 103 F CA -0.384 57.613 58.000 -0.005 0.000 1.353 103 F CB 0.027 39.020 39.000 -0.012 0.000 1.116 103 F HN 0.439 nan 8.300 nan 0.000 0.608 104 D N 0.821 121.350 120.400 0.215 0.000 2.423 104 D HA 0.259 4.901 4.640 0.004 0.000 0.238 104 D C 1.173 177.517 176.300 0.073 0.000 1.142 104 D CA 1.360 55.421 54.000 0.102 0.000 0.884 104 D CB 0.562 41.403 40.800 0.069 0.000 1.199 104 D HN 0.784 nan 8.370 nan 0.000 0.438 105 G N 2.148 110.973 108.800 0.042 0.000 2.179 105 G HA2 -0.436 3.527 3.960 0.004 0.000 0.257 105 G HA3 -0.436 3.527 3.960 0.004 0.000 0.257 105 G C 0.658 175.566 174.900 0.014 0.000 1.010 105 G CA 0.688 45.800 45.100 0.019 0.000 0.736 105 G HN 0.944 nan 8.290 nan 0.000 0.513 106 N N -1.535 117.183 118.700 0.030 0.000 2.714 106 N HA -0.206 4.536 4.740 0.004 0.000 0.250 106 N C 0.374 175.890 175.510 0.010 0.000 1.117 106 N CA 0.805 53.864 53.050 0.015 0.000 0.719 106 N CB -1.117 37.360 38.487 -0.017 0.000 1.081 106 N HN 0.580 nan 8.380 nan 0.000 0.557 107 T N 1.052 115.636 114.554 0.050 0.000 2.902 107 T HA 0.177 4.529 4.350 0.004 0.000 0.301 107 T C 1.629 176.414 174.700 0.141 0.000 1.012 107 T CA 0.315 62.440 62.100 0.042 0.000 1.151 107 T CB 0.528 69.396 68.868 -0.000 0.000 0.946 107 T HN 0.376 nan 8.240 nan 0.000 0.542 108 I N 0.178 120.768 120.570 0.035 0.000 4.082 108 I HA 0.587 4.760 4.170 0.004 0.000 0.337 108 I C 0.773 176.981 176.117 0.151 0.000 1.352 108 I CA -0.520 60.822 61.300 0.071 0.000 1.097 108 I CB 0.437 38.262 38.000 -0.292 0.000 1.048 108 I HN 0.632 nan 8.210 nan 0.000 0.393 109 G N 1.088 109.935 108.800 0.078 0.000 2.579 109 G HA2 0.650 4.612 3.960 0.004 0.000 0.292 109 G HA3 0.650 4.612 3.960 0.004 0.000 0.292 109 G C -1.732 173.172 174.900 0.008 0.000 1.484 109 G CA -0.726 44.429 45.100 0.091 0.000 0.813 109 G HN 0.005 nan 8.290 nan 0.000 0.515 110 R N -0.916 119.581 120.500 -0.006 0.000 2.764 110 R HA 0.932 5.275 4.340 0.004 0.000 0.270 110 R C -0.758 175.546 176.300 0.008 0.000 1.014 110 R CA -0.364 55.707 56.100 -0.049 0.000 0.904 110 R CB 1.726 31.892 30.300 -0.223 0.000 1.236 110 R HN 1.635 nan 8.270 nan 0.000 0.466 111 A N 0.730 123.520 122.820 -0.050 0.000 2.612 111 A HA 0.612 4.935 4.320 0.004 0.000 0.293 111 A C -1.795 175.690 177.584 -0.166 0.000 1.075 111 A CA -0.725 51.308 52.037 -0.005 0.000 0.680 111 A CB 0.919 20.058 19.000 0.232 0.000 1.279 111 A HN 0.488 nan 8.150 nan 0.000 0.411 112 Y N 0.803 121.127 120.300 0.040 0.000 2.411 112 Y HA 0.343 4.896 4.550 0.005 0.000 0.333 112 Y C 1.351 177.237 175.900 -0.023 0.000 1.186 112 Y CA 0.891 58.967 58.100 -0.040 0.000 1.381 112 Y CB 0.829 39.270 38.460 -0.030 0.000 1.273 112 Y HN 0.547 nan 8.280 nan 0.000 0.546 113 T N 2.737 117.350 114.554 0.098 0.000 2.761 113 T HA 0.360 4.712 4.350 0.004 0.000 0.296 113 T C 0.879 175.615 174.700 0.060 0.000 0.934 113 T CA 0.419 62.560 62.100 0.069 0.000 1.091 113 T CB 0.278 69.187 68.868 0.068 0.000 0.896 113 T HN 1.013 nan 8.240 nan 0.000 0.515 114 G N 2.873 111.639 108.800 -0.056 0.000 2.179 114 G HA2 -0.232 3.731 3.960 0.004 0.000 0.257 114 G HA3 -0.232 3.731 3.960 0.004 0.000 0.257 114 G C 0.933 175.858 174.900 0.042 0.000 1.010 114 G CA 0.067 45.088 45.100 -0.131 0.000 0.736 114 G HN 1.063 nan 8.290 nan 0.000 0.513 115 G N -0.639 108.217 108.800 0.093 0.000 2.985 115 G HA2 0.355 4.318 3.960 0.004 0.000 0.209 115 G HA3 0.355 4.318 3.960 0.004 0.000 0.209 115 G C 0.770 175.776 174.900 0.176 0.000 1.165 115 G CA 0.649 45.853 45.100 0.174 0.000 0.776 115 G HN 0.676 nan 8.290 nan 0.000 0.541 116 M N 0.469 120.154 119.600 0.142 0.000 2.261 116 M HA 0.191 4.674 4.480 0.004 0.000 0.350 116 M C 1.156 177.555 176.300 0.165 0.000 1.343 116 M CA -0.007 55.391 55.300 0.164 0.000 1.003 116 M CB -0.476 32.199 32.600 0.125 0.000 1.848 116 M HN 0.282 nan 8.290 nan 0.000 0.456 117 c N 1.117 119.797 118.600 0.134 0.000 5.189 117 c HA -0.191 4.381 4.570 0.004 0.000 0.253 117 c C 0.592 174.702 174.090 0.033 0.000 1.601 117 c CA 0.704 57.078 56.329 0.074 0.000 1.533 117 c CB -2.853 39.703 42.510 0.078 0.000 2.164 117 c HN 0.959 nan 8.230 nan 0.000 0.604 118 D N 1.365 121.791 120.400 0.042 0.000 2.350 118 D HA 0.175 4.818 4.640 0.004 0.000 0.249 118 D C -1.111 175.134 176.300 -0.093 0.000 1.119 118 D CA -0.953 53.030 54.000 -0.029 0.000 0.886 118 D CB 1.526 42.314 40.800 -0.021 0.000 1.195 118 D HN 0.115 nan 8.370 nan 0.000 0.437 119 P HA -0.101 nan 4.420 nan 0.000 0.215 119 P C 1.057 178.251 177.300 -0.177 0.000 1.157 119 P CA 1.385 64.393 63.100 -0.153 0.000 0.874 119 P CB 0.274 31.883 31.700 -0.151 0.000 0.790 120 R N -2.314 118.010 120.500 -0.294 0.000 2.189 120 R HA 0.074 4.417 4.340 0.004 0.000 0.203 120 R C 1.764 177.953 176.300 -0.185 0.000 1.012 120 R CA 0.687 56.627 56.100 -0.268 0.000 1.015 120 R CB -0.376 29.704 30.300 -0.366 0.000 0.938 120 R HN 0.453 nan 8.270 nan 0.000 0.472 121 H N -1.348 117.584 119.070 -0.229 0.000 2.551 121 H HA 0.177 4.735 4.556 0.004 0.000 0.271 121 H C 0.534 175.892 175.328 0.050 0.000 0.984 121 H CA -0.266 55.573 56.048 -0.349 0.000 1.164 121 H CB 0.798 30.218 29.762 -0.570 0.000 1.437 121 H HN -0.086 nan 8.280 nan 0.000 0.550 122 S N 2.014 117.812 115.700 0.163 0.000 3.811 122 S HA 0.193 4.665 4.470 0.004 0.000 0.205 122 S C -0.114 174.555 174.600 0.116 0.000 1.445 122 S CA -0.504 57.846 58.200 0.250 0.000 1.097 122 S CB -1.136 62.176 63.200 0.186 0.000 1.350 122 S HN 0.314 nan 8.310 nan 0.000 0.471 123 V N -1.034 119.005 119.914 0.208 0.000 3.114 123 V HA 1.053 5.175 4.120 0.004 0.000 0.308 123 V C -0.042 176.222 176.094 0.283 0.000 1.168 123 V CA -0.612 61.756 62.300 0.113 0.000 1.015 123 V CB 1.539 33.600 31.823 0.396 0.000 1.050 123 V HN 0.322 nan 8.190 nan 0.000 0.433 124 G N 0.211 109.150 108.800 0.231 0.000 2.672 124 G HA2 0.806 4.769 3.960 0.004 0.000 0.292 124 G HA3 0.806 4.769 3.960 0.004 0.000 0.292 124 G C -1.031 173.922 174.900 0.088 0.000 1.375 124 G CA -0.266 44.966 45.100 0.220 0.000 0.890 124 G HN 1.997 nan 8.290 nan 0.000 0.476 125 V N -1.728 118.205 119.914 0.033 0.000 2.680 125 V HA 0.891 5.013 4.120 0.004 0.000 0.309 125 V C -0.860 175.295 176.094 0.102 0.000 1.052 125 V CA -1.042 61.239 62.300 -0.031 0.000 0.908 125 V CB 1.557 33.367 31.823 -0.021 0.000 1.001 125 V HN 0.666 nan 8.190 nan 0.000 0.431 126 V N 4.558 124.541 119.914 0.115 0.000 2.569 126 V HA 0.538 4.660 4.120 0.004 0.000 0.301 126 V C 0.044 176.230 176.094 0.153 0.000 1.044 126 V CA -0.644 61.755 62.300 0.164 0.000 0.874 126 V CB 1.683 33.568 31.823 0.104 0.000 1.002 126 V HN 1.103 nan 8.190 nan 0.000 0.424 127 R N 2.287 122.922 120.500 0.224 0.000 2.438 127 R HA 0.232 4.575 4.340 0.004 0.000 0.287 127 R C -0.158 176.215 176.300 0.122 0.000 1.077 127 R CA -0.435 55.703 56.100 0.064 0.000 1.034 127 R CB 0.665 30.997 30.300 0.054 0.000 0.993 127 R HN 0.775 nan 8.270 nan 0.000 0.459 128 D N 2.857 123.264 120.400 0.012 0.000 2.545 128 D HA -0.005 4.637 4.640 0.004 0.000 0.227 128 D C 0.579 176.858 176.300 -0.034 0.000 1.150 128 D CA 0.063 54.051 54.000 -0.020 0.000 1.046 128 D CB 0.109 40.921 40.800 0.021 0.000 1.098 128 D HN 0.651 nan 8.370 nan 0.000 0.502 129 H N -0.794 118.298 119.070 0.037 0.000 2.592 129 H HA 0.403 4.961 4.556 0.003 0.000 0.265 129 H C -0.240 175.130 175.328 0.070 0.000 0.955 129 H CA -0.431 55.637 56.048 0.033 0.000 1.175 129 H CB 0.430 30.214 29.762 0.036 0.000 1.433 129 H HN -0.032 nan 8.280 nan 0.000 0.537 130 S N -0.236 115.313 115.700 -0.252 0.000 2.541 130 S HA 0.242 4.714 4.470 0.004 0.000 0.280 130 S C 0.292 174.891 174.600 -0.002 0.000 1.112 130 S CA -1.001 57.203 58.200 0.008 0.000 0.925 130 S CB 2.441 65.763 63.200 0.204 0.000 1.067 130 S HN 0.263 nan 8.310 nan 0.000 0.479 131 K N 1.203 121.639 120.400 0.059 0.000 2.097 131 K HA -0.072 4.251 4.320 0.004 0.000 0.206 131 K C 0.677 177.262 176.600 -0.025 0.000 1.049 131 K CA 0.834 57.142 56.287 0.034 0.000 0.933 131 K CB -0.060 32.465 32.500 0.042 0.000 0.717 131 K HN 0.377 nan 8.250 nan 0.000 0.442 132 N N 1.973 120.639 118.700 -0.057 0.000 2.420 132 N HA -0.047 4.695 4.740 0.004 0.000 0.262 132 N C 0.184 175.514 175.510 -0.300 0.000 1.144 132 N CA -0.052 52.831 53.050 -0.278 0.000 0.952 132 N CB 0.700 38.797 38.487 -0.650 0.000 1.081 132 N HN 0.138 nan 8.380 nan 0.000 0.480 133 N N 4.067 122.619 118.700 -0.247 0.000 2.453 133 N HA -0.161 4.582 4.740 0.004 0.000 0.183 133 N C 1.531 176.905 175.510 -0.227 0.000 1.041 133 N CA 0.467 53.398 53.050 -0.199 0.000 0.900 133 N CB -0.205 38.189 38.487 -0.154 0.000 0.961 133 N HN 0.500 nan 8.380 nan 0.000 0.443 134 L N -0.448 120.555 121.223 -0.367 0.000 2.043 134 L HA -0.088 4.254 4.340 0.004 0.000 0.212 134 L C 1.514 178.262 176.870 -0.203 0.000 1.075 134 L CA 1.614 56.245 54.840 -0.348 0.000 0.752 134 L CB -0.719 40.998 42.059 -0.568 0.000 0.891 134 L HN 0.256 nan 8.230 nan 0.000 0.432 135 W N -1.218 120.070 121.300 -0.019 0.000 2.584 135 W HA 0.110 4.772 4.660 0.003 0.000 0.264 135 W C 2.361 178.896 176.519 0.026 0.000 1.264 135 W CA 0.810 58.158 57.345 0.006 0.000 1.306 135 W CB -0.984 28.547 29.460 0.118 0.000 1.110 135 W HN 0.039 nan 8.180 nan 0.000 0.606 136 V N 0.898 120.823 119.914 0.019 0.000 2.453 136 V HA -0.193 3.929 4.120 0.004 0.000 0.247 136 V C 2.581 178.723 176.094 0.080 0.000 1.048 136 V CA 1.948 64.244 62.300 -0.007 0.000 1.049 136 V CB -1.401 30.333 31.823 -0.150 0.000 0.672 136 V HN 0.054 nan 8.190 nan 0.000 0.457 137 A N 0.166 123.009 122.820 0.037 0.000 1.908 137 A HA -0.175 4.147 4.320 0.004 0.000 0.218 137 A C 2.414 180.111 177.584 0.187 0.000 1.181 137 A CA 2.133 54.214 52.037 0.074 0.000 0.627 137 A CB -0.741 18.253 19.000 -0.010 0.000 0.818 137 A HN 0.329 nan 8.150 nan 0.000 0.445 138 V N -0.197 119.800 119.914 0.138 0.000 2.287 138 V HA -0.271 3.852 4.120 0.004 0.000 0.248 138 V C 2.760 178.870 176.094 0.026 0.000 1.053 138 V CA 2.573 64.840 62.300 -0.055 0.000 1.027 138 V CB -1.318 30.242 31.823 -0.438 0.000 0.646 138 V HN 0.632 nan 8.190 nan 0.000 0.447 139 T N -0.241 114.377 114.554 0.107 0.000 2.708 139 T HA -0.220 4.132 4.350 0.004 0.000 0.266 139 T C 1.888 176.699 174.700 0.185 0.000 1.037 139 T CA 1.907 64.080 62.100 0.122 0.000 1.146 139 T CB -0.310 68.673 68.868 0.193 0.000 0.865 139 T HN 0.332 nan 8.240 nan 0.000 0.435 140 M N 0.962 120.670 119.600 0.179 0.000 2.108 140 M HA -0.123 4.359 4.480 0.004 0.000 0.261 140 M C 2.783 179.234 176.300 0.250 0.000 1.066 140 M CA 1.783 57.199 55.300 0.194 0.000 1.107 140 M CB -0.482 32.209 32.600 0.150 0.000 1.356 140 M HN 0.322 nan 8.290 nan 0.000 0.406 141 A N -1.039 121.956 122.820 0.290 0.000 1.930 141 A HA -0.216 4.106 4.320 0.004 0.000 0.217 141 A C 1.785 179.582 177.584 0.354 0.000 1.175 141 A CA 1.962 54.258 52.037 0.431 0.000 0.627 141 A CB -1.046 18.201 19.000 0.411 0.000 0.815 141 A HN 0.624 nan 8.150 nan 0.000 0.443 142 H N -0.320 118.809 119.070 0.098 0.000 2.326 142 H HA -0.083 4.476 4.556 0.005 0.000 0.301 142 H C 1.912 177.288 175.328 0.080 0.000 1.081 142 H CA 1.751 57.821 56.048 0.036 0.000 1.334 142 H CB 0.149 29.901 29.762 -0.016 0.000 1.385 142 H HN 0.363 nan 8.280 nan 0.000 0.504 143 E N 0.473 120.889 120.200 0.361 0.000 2.106 143 E HA -0.128 4.225 4.350 0.004 0.000 0.192 143 E C 2.337 179.084 176.600 0.245 0.000 0.984 143 E CA 0.614 57.229 56.400 0.358 0.000 0.806 143 E CB -0.524 29.373 29.700 0.329 0.000 0.750 143 E HN 0.429 nan 8.360 nan 0.000 0.458 144 L N 1.111 122.443 121.223 0.181 0.000 2.131 144 L HA -0.029 4.314 4.340 0.004 0.000 0.210 144 L C 2.062 178.903 176.870 -0.048 0.000 1.092 144 L CA 2.156 56.970 54.840 -0.044 0.000 0.759 144 L CB -0.915 41.057 42.059 -0.146 0.000 0.903 144 L HN 0.126 nan 8.230 nan 0.000 0.435 145 G N -1.644 107.194 108.800 0.064 0.000 2.421 145 G HA2 -0.279 3.683 3.960 0.004 0.000 0.216 145 G HA3 -0.279 3.683 3.960 0.004 0.000 0.216 145 G C 1.488 176.280 174.900 -0.179 0.000 1.171 145 G CA 0.853 45.905 45.100 -0.080 0.000 0.775 145 G HN 0.540 nan 8.290 nan 0.000 0.543 146 H N 0.344 119.343 119.070 -0.118 0.000 2.352 146 H HA -0.073 4.485 4.556 0.004 0.000 0.299 146 H C 2.459 177.704 175.328 -0.139 0.000 1.097 146 H CA 1.310 57.284 56.048 -0.122 0.000 1.311 146 H CB -0.404 29.331 29.762 -0.046 0.000 1.377 146 H HN 0.375 nan 8.280 nan 0.000 0.504 147 N N 0.665 119.393 118.700 0.047 0.000 2.289 147 N HA -0.098 4.644 4.740 0.004 0.000 0.184 147 N C 0.911 176.243 175.510 -0.295 0.000 1.016 147 N CA 0.223 53.263 53.050 -0.017 0.000 0.872 147 N CB 0.077 38.615 38.487 0.085 0.000 0.973 147 N HN 0.242 nan 8.380 nan 0.000 0.433 148 L N 0.092 121.079 121.223 -0.393 0.000 2.737 148 L HA 0.211 4.553 4.340 0.004 0.000 0.236 148 L C 1.130 177.466 176.870 -0.891 0.000 1.219 148 L CA -0.001 54.443 54.840 -0.660 0.000 1.021 148 L CB 0.173 42.073 42.059 -0.266 0.000 1.291 148 L HN 0.158 nan 8.230 nan 0.000 0.470 149 G N 0.475 108.835 108.800 -0.732 0.000 2.159 149 G HA2 -0.275 3.688 3.960 0.004 0.000 0.256 149 G HA3 -0.275 3.688 3.960 0.004 0.000 0.256 149 G C 0.216 174.870 174.900 -0.411 0.000 0.977 149 G CA -0.189 44.643 45.100 -0.447 0.000 0.652 149 G HN 0.333 nan 8.290 nan 0.000 0.531 150 I N 2.047 122.392 120.570 -0.375 0.000 2.365 150 I HA 0.444 4.617 4.170 0.004 0.000 0.291 150 I C 0.715 176.597 176.117 -0.392 0.000 1.004 150 I CA -1.067 59.975 61.300 -0.428 0.000 1.311 150 I CB 0.832 38.648 38.000 -0.307 0.000 1.401 150 I HN 0.040 nan 8.210 nan 0.000 0.491 151 H N 3.671 122.733 119.070 -0.014 0.000 2.570 151 H HA 0.414 4.972 4.556 0.004 0.000 0.342 151 H C -0.452 174.885 175.328 0.015 0.000 1.245 151 H CA -0.769 55.279 56.048 -0.001 0.000 1.318 151 H CB 0.463 30.238 29.762 0.021 0.000 1.694 151 H HN 0.516 nan 8.280 nan 0.000 0.592 152 H N 0.536 119.737 119.070 0.219 0.000 2.897 152 H HA -0.033 4.525 4.556 0.004 0.000 0.347 152 H C -0.010 175.376 175.328 0.097 0.000 1.068 152 H CA -0.413 55.710 56.048 0.125 0.000 1.426 152 H CB 0.582 30.442 29.762 0.163 0.000 1.410 152 H HN 0.394 nan 8.280 nan 0.000 0.597 153 D N 1.492 122.013 120.400 0.201 0.000 2.400 153 D HA -0.003 4.640 4.640 0.004 0.000 0.238 153 D C 0.675 177.043 176.300 0.113 0.000 1.157 153 D CA 0.283 54.355 54.000 0.119 0.000 0.889 153 D CB 0.967 41.807 40.800 0.067 0.000 1.199 153 D HN 0.604 nan 8.370 nan 0.000 0.436 154 T N -2.528 112.078 114.554 0.087 0.000 2.870 154 T HA 0.527 4.879 4.350 0.004 0.000 0.277 154 T C 1.462 176.187 174.700 0.042 0.000 1.000 154 T CA -0.398 61.742 62.100 0.066 0.000 0.982 154 T CB 1.197 70.105 68.868 0.066 0.000 1.249 154 T HN 0.214 nan 8.240 nan 0.000 0.589 155 G N 0.490 109.309 108.800 0.031 0.000 2.422 155 G HA2 -0.189 3.773 3.960 0.004 0.000 0.218 155 G HA3 -0.189 3.773 3.960 0.004 0.000 0.218 155 G C 1.711 176.622 174.900 0.017 0.000 1.146 155 G CA 1.166 46.277 45.100 0.019 0.000 0.769 155 G HN 0.964 nan 8.290 nan 0.000 0.547 156 S N -0.581 115.133 115.700 0.023 0.000 2.453 156 S HA -0.004 4.469 4.470 0.004 0.000 0.231 156 S C 1.242 175.856 174.600 0.024 0.000 1.005 156 S CA 0.168 58.381 58.200 0.022 0.000 0.949 156 S CB -0.675 62.540 63.200 0.025 0.000 0.774 156 S HN 0.268 nan 8.310 nan 0.000 0.510 157 c N 3.623 122.242 118.600 0.031 0.000 2.634 157 c HA 0.591 5.164 4.570 0.004 0.000 0.417 157 c C 1.089 175.192 174.090 0.021 0.000 1.334 157 c CA -0.382 55.967 56.329 0.034 0.000 1.829 157 c CB -0.621 41.916 42.510 0.044 0.000 2.665 157 c HN 0.734 nan 8.230 nan 0.000 0.614 158 S N 1.527 117.239 115.700 0.020 0.000 2.588 158 S HA 0.862 5.334 4.470 0.004 0.000 0.275 158 S C -0.711 173.893 174.600 0.006 0.000 1.130 158 S CA -0.631 57.572 58.200 0.006 0.000 0.855 158 S CB 1.113 64.316 63.200 0.005 0.000 1.116 158 S HN 1.329 nan 8.310 nan 0.000 0.472 159 c N -0.803 117.790 118.600 -0.012 0.000 3.323 159 c HA 0.974 5.546 4.570 0.004 0.000 0.324 159 c C 0.643 174.717 174.090 -0.027 0.000 1.428 159 c CA -0.215 56.105 56.329 -0.016 0.000 1.368 159 c CB 0.780 43.268 42.510 -0.036 0.000 1.731 159 c HN 1.374 nan 8.230 nan 0.000 0.455 160 G N 0.250 109.037 108.800 -0.023 0.000 4.464 160 G HA2 0.750 4.712 3.960 0.004 0.000 0.297 160 G HA3 0.750 4.712 3.960 0.004 0.000 0.297 160 G C -0.102 174.776 174.900 -0.036 0.000 1.342 160 G CA 0.521 45.608 45.100 -0.020 0.000 1.335 160 G HN 1.738 nan 8.290 nan 0.000 0.609 161 A N 0.226 123.005 122.820 -0.067 0.000 2.586 161 A HA 0.645 4.967 4.320 0.004 0.000 0.290 161 A C 0.679 178.176 177.584 -0.146 0.000 1.086 161 A CA -0.681 51.295 52.037 -0.102 0.000 0.665 161 A CB 0.721 19.648 19.000 -0.122 0.000 1.279 161 A HN 0.136 nan 8.150 nan 0.000 0.423 162 K N -0.014 120.266 120.400 -0.200 0.000 2.360 162 K HA 0.066 4.389 4.320 0.004 0.000 0.201 162 K C 0.518 176.959 176.600 -0.265 0.000 1.046 162 K CA 1.646 57.803 56.287 -0.216 0.000 0.945 162 K CB 0.024 32.380 32.500 -0.239 0.000 0.750 162 K HN 0.574 nan 8.250 nan 0.000 0.464 163 S N -0.725 114.769 115.700 -0.342 0.000 2.542 163 S HA 0.290 4.762 4.470 0.004 0.000 0.276 163 S C -1.279 173.222 174.600 -0.165 0.000 1.148 163 S CA -1.139 56.905 58.200 -0.261 0.000 0.886 163 S CB 0.899 63.897 63.200 -0.337 0.000 1.109 163 S HN 0.176 nan 8.310 nan 0.000 0.458 164 c N 4.562 123.107 118.600 -0.092 0.000 2.365 164 c HA 0.515 5.088 4.570 0.004 0.000 0.351 164 c C 2.256 176.281 174.090 -0.109 0.000 1.240 164 c CA -0.704 55.560 56.329 -0.110 0.000 2.062 164 c CB -0.569 41.899 42.510 -0.069 0.000 2.387 164 c HN 0.950 nan 8.230 nan 0.000 0.537 165 I N 1.812 122.197 120.570 -0.309 0.000 2.361 165 I HA -0.160 4.013 4.170 0.004 0.000 0.251 165 I C 1.851 177.927 176.117 -0.068 0.000 1.133 165 I CA 1.459 62.533 61.300 -0.376 0.000 1.413 165 I CB -0.095 37.304 38.000 -1.001 0.000 1.073 165 I HN 0.639 nan 8.210 nan 0.000 0.424 166 M N 0.716 120.283 119.600 -0.055 0.000 2.581 166 M HA 0.227 4.710 4.480 0.004 0.000 0.224 166 M C 0.840 177.201 176.300 0.102 0.000 1.171 166 M CA -0.197 55.104 55.300 0.001 0.000 0.993 166 M CB -1.367 31.202 32.600 -0.052 0.000 1.685 166 M HN 0.056 nan 8.290 nan 0.000 0.479 167 A N 1.099 123.951 122.820 0.053 0.000 2.531 167 A HA 0.203 4.526 4.320 0.004 0.000 0.236 167 A C 1.408 178.932 177.584 -0.101 0.000 1.062 167 A CA 0.538 52.567 52.037 -0.015 0.000 0.760 167 A CB 0.178 19.157 19.000 -0.036 0.000 0.995 167 A HN 0.606 nan 8.150 nan 0.000 0.501 168 S N 0.946 116.486 115.700 -0.266 0.000 2.522 168 S HA 0.107 4.580 4.470 0.004 0.000 0.227 168 S C 0.367 174.794 174.600 -0.288 0.000 0.986 168 S CA 0.720 58.610 58.200 -0.517 0.000 0.929 168 S CB -0.310 62.610 63.200 -0.467 0.000 0.769 168 S HN 0.548 nan 8.310 nan 0.000 0.529 169 V N 2.590 122.388 119.914 -0.192 0.000 2.448 169 V HA 0.466 4.589 4.120 0.004 0.000 0.295 169 V C -0.365 175.635 176.094 -0.157 0.000 1.025 169 V CA -1.035 61.168 62.300 -0.161 0.000 0.859 169 V CB 1.504 33.257 31.823 -0.117 0.000 0.988 169 V HN 0.461 nan 8.190 nan 0.000 0.431 170 L N 4.642 125.754 121.223 -0.186 0.000 2.455 170 L HA 0.395 4.738 4.340 0.004 0.000 0.272 170 L C 0.472 177.257 176.870 -0.141 0.000 1.174 170 L CA 1.124 55.865 54.840 -0.164 0.000 0.869 170 L CB 1.243 43.173 42.059 -0.215 0.000 1.130 170 L HN 0.721 nan 8.230 nan 0.000 0.474 171 S N 4.759 120.413 115.700 -0.078 0.000 2.437 171 S HA 0.444 4.916 4.470 0.004 0.000 0.305 171 S C -0.321 174.192 174.600 -0.145 0.000 1.109 171 S CA -0.764 57.366 58.200 -0.116 0.000 1.099 171 S CB 0.392 63.539 63.200 -0.088 0.000 1.004 171 S HN 0.670 nan 8.310 nan 0.000 0.475 172 K N 4.117 124.281 120.400 -0.394 0.000 2.231 172 K HA 0.426 4.749 4.320 0.004 0.000 0.275 172 K C -0.171 176.220 176.600 -0.349 0.000 1.105 172 K CA -0.445 55.310 56.287 -0.887 0.000 0.931 172 K CB 0.522 32.126 32.500 -1.495 0.000 1.296 172 K HN 0.528 nan 8.250 nan 0.000 0.446 173 V N -0.635 119.362 119.914 0.138 0.000 3.103 173 V HA 0.358 4.480 4.120 0.004 0.000 0.311 173 V C 0.578 176.895 176.094 0.372 0.000 1.322 173 V CA -1.080 61.307 62.300 0.146 0.000 1.063 173 V CB 1.152 32.881 31.823 -0.157 0.000 1.090 173 V HN 0.526 nan 8.190 nan 0.000 0.462 174 L N -0.022 121.289 121.223 0.146 0.000 2.416 174 L HA 0.354 4.696 4.340 0.004 0.000 0.216 174 L C 0.776 177.722 176.870 0.127 0.000 1.098 174 L CA 0.811 55.761 54.840 0.184 0.000 0.840 174 L CB 0.481 42.601 42.059 0.101 0.000 0.981 174 L HN 0.722 nan 8.230 nan 0.000 0.462 175 S N -1.361 114.259 115.700 -0.134 0.000 2.538 175 S HA 0.649 5.122 4.470 0.004 0.000 0.288 175 S C -1.374 172.940 174.600 -0.475 0.000 1.108 175 S CA -0.382 57.751 58.200 -0.112 0.000 0.971 175 S CB 1.618 64.773 63.200 -0.074 0.000 1.041 175 S HN -0.052 nan 8.310 nan 0.000 0.483 176 Y N 0.705 120.986 120.300 -0.032 0.000 2.553 176 Y HA 0.652 5.204 4.550 0.004 0.000 0.347 176 Y C 0.039 175.738 175.900 -0.334 0.000 1.019 176 Y CA -0.772 57.155 58.100 -0.290 0.000 1.032 176 Y CB 1.882 39.929 38.460 -0.687 0.000 1.284 176 Y HN 0.657 nan 8.280 nan 0.000 0.466 177 E N 0.706 120.756 120.200 -0.251 0.000 2.433 177 E HA 0.499 4.851 4.350 0.004 0.000 0.278 177 E C -1.851 174.500 176.600 -0.415 0.000 0.976 177 E CA -0.849 55.393 56.400 -0.263 0.000 0.793 177 E CB 1.605 31.246 29.700 -0.098 0.000 1.311 177 E HN 0.417 nan 8.360 nan 0.000 0.460 178 F N 1.752 121.583 119.950 -0.200 0.000 2.456 178 F HA 0.162 4.691 4.527 0.004 0.000 0.358 178 F C 1.079 176.814 175.800 -0.108 0.000 1.095 178 F CA -0.129 57.752 58.000 -0.197 0.000 1.216 178 F CB 1.122 39.959 39.000 -0.271 0.000 1.125 178 F HN 0.339 nan 8.300 nan 0.000 0.549 179 S N 1.349 117.110 115.700 0.102 0.000 2.596 179 S HA 0.027 4.499 4.470 0.004 0.000 0.260 179 S C 1.056 175.708 174.600 0.087 0.000 1.336 179 S CA -0.270 57.970 58.200 0.065 0.000 0.993 179 S CB 0.700 63.929 63.200 0.049 0.000 0.923 179 S HN 0.656 nan 8.310 nan 0.000 0.567 180 D N 0.562 121.004 120.400 0.070 0.000 2.123 180 D HA -0.151 4.492 4.640 0.004 0.000 0.196 180 D C 1.909 178.260 176.300 0.084 0.000 0.992 180 D CA 1.463 55.511 54.000 0.079 0.000 0.833 180 D CB -1.439 39.397 40.800 0.061 0.000 0.954 180 D HN 0.528 nan 8.370 nan 0.000 0.455 181 c N 0.311 118.955 118.600 0.073 0.000 2.429 181 c HA -0.047 4.525 4.570 0.004 0.000 0.277 181 c C 3.111 177.242 174.090 0.069 0.000 1.262 181 c CA 1.088 57.462 56.329 0.075 0.000 1.733 181 c CB -1.140 41.415 42.510 0.075 0.000 2.010 181 c HN 0.381 nan 8.230 nan 0.000 0.483 182 S N 0.311 116.048 115.700 0.062 0.000 2.368 182 S HA -0.213 4.259 4.470 0.004 0.000 0.225 182 S C 1.883 176.482 174.600 -0.002 0.000 1.030 182 S CA 1.362 59.571 58.200 0.015 0.000 0.999 182 S CB -0.385 62.864 63.200 0.081 0.000 0.844 182 S HN 0.698 nan 8.310 nan 0.000 0.459 183 Q N 0.864 120.700 119.800 0.060 0.000 2.124 183 Q HA -0.064 4.278 4.340 0.004 0.000 0.202 183 Q C 1.786 177.958 176.000 0.285 0.000 0.977 183 Q CA 0.998 56.897 55.803 0.161 0.000 0.850 183 Q CB -0.236 28.647 28.738 0.242 0.000 0.901 183 Q HN 0.430 nan 8.270 nan 0.000 0.429 184 N N 0.866 119.675 118.700 0.182 0.000 2.120 184 N HA -0.154 4.588 4.740 0.004 0.000 0.188 184 N C 1.652 177.246 175.510 0.139 0.000 1.024 184 N CA 1.221 54.362 53.050 0.152 0.000 0.852 184 N CB -0.143 38.406 38.487 0.103 0.000 1.003 184 N HN 0.328 nan 8.380 nan 0.000 0.424 185 Q N -0.737 119.123 119.800 0.101 0.000 2.119 185 Q HA -0.136 4.206 4.340 0.004 0.000 0.201 185 Q C 1.670 177.734 176.000 0.108 0.000 0.972 185 Q CA 0.990 56.827 55.803 0.056 0.000 0.847 185 Q CB -0.214 28.474 28.738 -0.082 0.000 0.903 185 Q HN 0.427 nan 8.270 nan 0.000 0.433 186 Y N 1.799 122.082 120.300 -0.028 0.000 2.145 186 Y HA -0.264 4.289 4.550 0.004 0.000 0.286 186 Y C 2.154 178.167 175.900 0.188 0.000 1.145 186 Y CA 1.947 60.043 58.100 -0.007 0.000 1.148 186 Y CB -0.227 38.094 38.460 -0.230 0.000 0.981 186 Y HN 0.118 nan 8.280 nan 0.000 0.507 187 E N -0.940 119.351 120.200 0.152 0.000 2.058 187 E HA -0.208 4.145 4.350 0.004 0.000 0.194 187 E C 2.005 178.621 176.600 0.025 0.000 0.997 187 E CA 2.053 58.517 56.400 0.105 0.000 0.801 187 E CB -0.211 29.588 29.700 0.166 0.000 0.746 187 E HN 0.489 nan 8.360 nan 0.000 0.450 188 T N 0.032 114.633 114.554 0.080 0.000 2.720 188 T HA -0.220 4.133 4.350 0.004 0.000 0.268 188 T C 1.425 176.197 174.700 0.121 0.000 1.037 188 T CA 1.514 63.665 62.100 0.085 0.000 1.144 188 T CB -0.526 68.413 68.868 0.118 0.000 0.864 188 T HN 0.370 nan 8.240 nan 0.000 0.444 189 Y N 1.734 122.064 120.300 0.050 0.000 2.145 189 Y HA -0.086 4.467 4.550 0.005 0.000 0.286 189 Y C 1.982 177.962 175.900 0.133 0.000 1.145 189 Y CA 1.149 59.320 58.100 0.119 0.000 1.148 189 Y CB -0.563 37.887 38.460 -0.017 0.000 0.981 189 Y HN 0.134 nan 8.280 nan 0.000 0.507 190 L N -0.858 120.247 121.223 -0.197 0.000 2.046 190 L HA -0.237 4.106 4.340 0.004 0.000 0.208 190 L C 2.356 179.115 176.870 -0.184 0.000 1.077 190 L CA 1.848 56.526 54.840 -0.271 0.000 0.747 190 L CB -1.035 40.876 42.059 -0.246 0.000 0.896 190 L HN 0.206 nan 8.230 nan 0.000 0.432 191 T N -0.306 114.178 114.554 -0.116 0.000 2.720 191 T HA -0.137 4.215 4.350 0.004 0.000 0.268 191 T C 1.585 176.209 174.700 -0.126 0.000 1.037 191 T CA 1.513 63.557 62.100 -0.094 0.000 1.144 191 T CB -0.197 68.635 68.868 -0.060 0.000 0.864 191 T HN 0.292 nan 8.240 nan 0.000 0.444 192 N N -0.090 118.520 118.700 -0.150 0.000 2.422 192 N HA 0.052 4.795 4.740 0.004 0.000 0.181 192 N C 1.080 176.259 175.510 -0.552 0.000 1.080 192 N CA 0.650 53.527 53.050 -0.289 0.000 0.893 192 N CB 0.129 38.446 38.487 -0.282 0.000 0.973 192 N HN 0.552 nan 8.380 nan 0.000 0.456 193 H N -0.408 118.477 119.070 -0.307 0.000 2.926 193 H HA 0.285 4.843 4.556 0.004 0.000 0.249 193 H C -0.165 175.013 175.328 -0.249 0.000 0.963 193 H CA -0.303 55.552 56.048 -0.321 0.000 1.158 193 H CB 0.236 29.650 29.762 -0.581 0.000 1.445 193 H HN -0.059 nan 8.280 nan 0.000 0.452 194 N N 2.030 120.641 118.700 -0.150 0.000 2.686 194 N HA -0.108 4.634 4.740 0.004 0.000 0.261 194 N C -2.564 172.930 175.510 -0.027 0.000 1.001 194 N CA 0.520 53.522 53.050 -0.081 0.000 0.764 194 N CB -0.886 37.568 38.487 -0.056 0.000 0.898 194 N HN 0.397 nan 8.380 nan 0.000 0.544 195 P HA 0.009 nan 4.420 nan 0.000 0.267 195 P C 0.462 177.799 177.300 0.062 0.000 1.205 195 P CA 0.250 63.386 63.100 0.060 0.000 0.765 195 P CB 0.705 32.492 31.700 0.145 0.000 0.828 196 Q N 1.753 121.583 119.800 0.049 0.000 2.269 196 Q HA -0.054 4.288 4.340 0.004 0.000 0.201 196 Q C 1.948 177.981 176.000 0.054 0.000 0.946 196 Q CA 1.291 57.120 55.803 0.043 0.000 0.877 196 Q CB -0.371 28.382 28.738 0.026 0.000 0.963 196 Q HN 0.682 nan 8.270 nan 0.000 0.472 197 c N 0.071 118.706 118.600 0.057 0.000 2.491 197 c HA 0.134 4.706 4.570 0.004 0.000 0.277 197 c C 1.911 176.052 174.090 0.085 0.000 1.455 197 c CA -0.334 56.028 56.329 0.055 0.000 1.758 197 c CB -1.238 41.294 42.510 0.037 0.000 1.745 197 c HN 0.577 nan 8.230 nan 0.000 0.558 198 I N -2.170 118.463 120.570 0.106 0.000 3.976 198 I HA 0.462 4.635 4.170 0.004 0.000 0.337 198 I C -0.056 176.163 176.117 0.170 0.000 1.359 198 I CA -0.274 61.109 61.300 0.137 0.000 1.098 198 I CB -0.196 37.880 38.000 0.127 0.000 1.027 198 I HN 0.128 nan 8.210 nan 0.000 0.394 199 L N 1.742 123.049 121.223 0.140 0.000 2.334 199 L HA 0.512 4.854 4.340 0.004 0.000 0.276 199 L C -0.219 176.723 176.870 0.121 0.000 1.014 199 L CA -0.671 54.255 54.840 0.144 0.000 0.815 199 L CB 1.412 43.526 42.059 0.092 0.000 1.268 199 L HN 0.148 nan 8.230 nan 0.000 0.428 200 N N 1.538 120.313 118.700 0.126 0.000 2.379 200 N HA 0.242 4.984 4.740 0.004 0.000 0.260 200 N C -0.521 175.010 175.510 0.035 0.000 1.254 200 N CA -0.569 52.507 53.050 0.042 0.000 0.958 200 N CB 0.612 39.088 38.487 -0.019 0.000 1.208 200 N HN 0.390 nan 8.380 nan 0.000 0.532 201 K N 1.231 121.637 120.400 0.010 0.000 2.485 201 K HA 0.113 4.435 4.320 0.004 0.000 0.277 201 K C -1.548 175.062 176.600 0.016 0.000 0.990 201 K CA -0.734 55.559 56.287 0.010 0.000 0.994 201 K CB -0.175 32.325 32.500 -0.001 0.000 0.906 201 K HN 0.485 nan 8.250 nan 0.000 0.488 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.112 63.100 0.020 0.000 0.800 202 P CB 0.000 31.709 31.700 0.016 0.000 0.726