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 1p6f_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLPKPFIWAE PHFMVPKEKQ VTICcQGNYG AVEYQLHFEG SLFAVDRPKP DATA SEQUENCE PERINKVKFY IPDMNSRMAG QYScIYRVGE LWSEPSNLLD LVVTEMYDTP DATA SEQUENCE TLSVHPGPEV ISGEKVTFYc RLDTATSMFL LLKEGRSSHV QRGYGKVQAE DATA SEQUENCE FPLGPVTTAH RGTYRcFGSY NNHAWSFPSE PVKLLVTG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.706 174.700 0.010 0.000 1.109 4 T CA 0.000 62.103 62.100 0.005 0.000 1.349 4 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 5 L N 3.912 125.133 121.223 -0.003 0.000 2.341 5 L HA 0.524 4.865 4.340 0.001 0.000 0.278 5 L C -2.314 174.608 176.870 0.087 0.000 1.005 5 L CA -2.269 52.581 54.840 0.017 0.000 0.818 5 L CB 1.450 43.423 42.059 -0.144 0.000 1.259 5 L HN 0.059 nan 8.230 nan 0.000 0.418 6 P HA -0.061 nan 4.420 nan 0.000 0.261 6 P C -0.595 176.851 177.300 0.244 0.000 1.183 6 P CA -0.086 63.120 63.100 0.177 0.000 0.761 6 P CB 0.596 32.395 31.700 0.164 0.000 0.785 7 K N 5.657 126.160 120.400 0.171 0.000 2.511 7 K HA 0.038 4.359 4.320 0.001 0.000 0.280 7 K C -1.754 175.015 176.600 0.282 0.000 1.008 7 K CA -1.020 55.382 56.287 0.191 0.000 1.050 7 K CB 0.003 32.586 32.500 0.137 0.000 0.889 7 K HN 0.373 nan 8.250 nan 0.000 0.484 8 P HA 0.076 nan 4.420 nan 0.000 0.274 8 P C -1.038 176.497 177.300 0.392 0.000 1.256 8 P CA -0.229 63.099 63.100 0.380 0.000 0.795 8 P CB 0.408 32.371 31.700 0.438 0.000 1.038 9 F N 1.121 121.208 119.950 0.228 0.000 2.547 9 F HA 0.587 5.115 4.527 0.001 0.000 0.316 9 F C -1.033 174.978 175.800 0.352 0.000 1.121 9 F CA -1.374 56.784 58.000 0.264 0.000 0.911 9 F CB 1.012 40.162 39.000 0.251 0.000 1.179 9 F HN 0.159 nan 8.300 nan 0.000 0.443 10 I N 6.851 127.180 120.570 -0.400 0.000 2.530 10 I HA 0.601 4.771 4.170 0.001 0.000 0.297 10 I C -1.937 173.932 176.117 -0.413 0.000 1.011 10 I CA -0.568 60.528 61.300 -0.339 0.000 1.107 10 I CB 1.378 39.301 38.000 -0.128 0.000 1.285 10 I HN 0.820 nan 8.210 nan 0.000 0.436 11 W N 6.120 127.145 121.300 -0.459 0.000 3.146 11 W HA 0.821 5.481 4.660 0.001 0.000 0.319 11 W C -1.917 174.504 176.519 -0.162 0.000 1.258 11 W CA -0.874 56.287 57.345 -0.306 0.000 1.189 11 W CB 0.460 29.746 29.460 -0.289 0.000 1.412 11 W HN 0.603 nan 8.180 nan 0.000 0.567 12 A N 1.393 124.247 122.820 0.057 0.000 2.306 12 A HA 0.832 5.153 4.320 0.001 0.000 0.330 12 A C -0.912 176.720 177.584 0.080 0.000 1.146 12 A CA -0.781 51.224 52.037 -0.053 0.000 0.827 12 A CB 1.256 20.241 19.000 -0.024 0.000 1.178 12 A HN 0.662 nan 8.150 nan 0.000 0.490 13 E N 1.765 121.942 120.200 -0.039 0.000 2.275 13 E HA 0.287 4.637 4.350 0.001 0.000 0.270 13 E C -2.076 174.460 176.600 -0.106 0.000 0.882 13 E CA -1.727 54.676 56.400 0.005 0.000 0.758 13 E CB 2.513 32.242 29.700 0.049 0.000 1.195 13 E HN 0.479 nan 8.360 nan 0.000 0.419 14 P HA -0.154 nan 4.420 nan 0.000 0.215 14 P C -0.072 177.186 177.300 -0.069 0.000 1.157 14 P CA 1.679 64.696 63.100 -0.138 0.000 0.863 14 P CB 0.293 31.849 31.700 -0.240 0.000 0.787 15 H N -4.197 114.884 119.070 0.018 0.000 2.928 15 H HA 0.356 4.913 4.556 0.001 0.000 0.285 15 H C 0.562 175.890 175.328 0.001 0.000 1.438 15 H CA -0.870 55.215 56.048 0.061 0.000 1.176 15 H CB -0.748 29.031 29.762 0.028 0.000 1.864 15 H HN -0.112 nan 8.280 nan 0.000 0.567 16 F N -0.623 119.415 119.950 0.147 0.000 2.661 16 F HA 0.375 4.904 4.527 0.002 0.000 0.298 16 F C 0.198 175.949 175.800 -0.082 0.000 1.137 16 F CA -0.238 57.757 58.000 -0.008 0.000 1.454 16 F CB -0.001 38.985 39.000 -0.023 0.000 1.103 16 F HN 0.143 nan 8.300 nan 0.000 0.577 17 M N 2.705 121.908 119.600 -0.660 0.000 2.151 17 M HA 0.321 4.801 4.480 0.001 0.000 0.349 17 M C -1.155 174.964 176.300 -0.302 0.000 1.284 17 M CA -0.420 54.463 55.300 -0.695 0.000 1.173 17 M CB 1.295 33.407 32.600 -0.813 0.000 1.469 17 M HN -0.141 nan 8.290 nan 0.000 0.439 18 V N 5.779 125.500 119.914 -0.322 0.000 2.328 18 V HA 0.368 4.489 4.120 0.001 0.000 0.278 18 V C -2.272 173.697 176.094 -0.208 0.000 1.021 18 V CA -1.965 60.192 62.300 -0.238 0.000 0.838 18 V CB 0.921 32.604 31.823 -0.233 0.000 0.999 18 V HN 0.568 nan 8.190 nan 0.000 0.447 19 P HA 0.131 nan 4.420 nan 0.000 0.268 19 P C -0.233 176.981 177.300 -0.143 0.000 1.204 19 P CA -0.445 62.576 63.100 -0.132 0.000 0.768 19 P CB 0.395 32.054 31.700 -0.068 0.000 0.842 20 K N 2.587 122.887 120.400 -0.166 0.000 2.527 20 K HA -0.067 4.254 4.320 0.001 0.000 0.278 20 K C 0.120 176.656 176.600 -0.107 0.000 0.981 20 K CA 0.195 56.394 56.287 -0.147 0.000 1.009 20 K CB -0.048 32.349 32.500 -0.172 0.000 0.895 20 K HN 0.522 nan 8.250 nan 0.000 0.493 21 E N -1.023 119.119 120.200 -0.096 0.000 3.916 21 E HA -0.196 4.155 4.350 0.001 0.000 0.331 21 E C -0.441 176.118 176.600 -0.070 0.000 0.729 21 E CA 1.303 57.661 56.400 -0.071 0.000 1.222 21 E CB -0.478 29.194 29.700 -0.047 0.000 1.633 21 E HN 0.633 nan 8.360 nan 0.000 0.437 22 K N 0.927 121.273 120.400 -0.090 0.000 2.240 22 K HA 0.296 4.617 4.320 0.001 0.000 0.237 22 K C 0.574 177.092 176.600 -0.138 0.000 1.027 22 K CA -0.215 56.018 56.287 -0.090 0.000 0.937 22 K CB 0.563 33.012 32.500 -0.086 0.000 1.171 22 K HN 0.063 nan 8.250 nan 0.000 0.479 23 Q N -0.047 119.666 119.800 -0.145 0.000 2.348 23 Q HA 0.663 5.004 4.340 0.001 0.000 0.271 23 Q C -0.702 175.144 176.000 -0.255 0.000 1.067 23 Q CA -1.044 54.605 55.803 -0.256 0.000 0.839 23 Q CB 1.890 30.482 28.738 -0.243 0.000 1.354 23 Q HN 0.235 nan 8.270 nan 0.000 0.447 24 V N 0.235 119.935 119.914 -0.356 0.000 3.087 24 V HA 0.623 4.744 4.120 0.001 0.000 0.306 24 V C -1.430 174.491 176.094 -0.289 0.000 1.187 24 V CA -0.340 61.791 62.300 -0.282 0.000 0.999 24 V CB 2.761 34.411 31.823 -0.287 0.000 1.049 24 V HN 0.962 nan 8.190 nan 0.000 0.431 25 T N 6.364 120.810 114.554 -0.179 0.000 2.812 25 T HA 0.607 4.958 4.350 0.001 0.000 0.282 25 T C -0.480 174.081 174.700 -0.232 0.000 0.990 25 T CA -0.084 61.940 62.100 -0.128 0.000 0.960 25 T CB 0.960 69.813 68.868 -0.025 0.000 0.948 25 T HN 0.502 nan 8.240 nan 0.000 0.438 26 I N 2.627 123.046 120.570 -0.251 0.000 2.336 26 I HA 0.358 4.529 4.170 0.001 0.000 0.292 26 I C -0.078 175.820 176.117 -0.363 0.000 0.991 26 I CA -0.623 60.472 61.300 -0.342 0.000 1.227 26 I CB 0.892 38.660 38.000 -0.386 0.000 1.366 26 I HN 0.544 nan 8.210 nan 0.000 0.466 27 C N 5.309 124.161 119.300 -0.747 0.000 2.355 27 C HA 0.489 4.950 4.460 0.001 0.000 0.332 27 C C 0.140 174.592 174.990 -0.896 0.000 1.255 27 C CA -0.810 57.613 59.018 -0.993 0.000 1.792 27 C CB 0.888 27.597 27.740 -1.719 0.000 2.300 27 C HN 0.869 nan 8.230 nan 0.000 0.515 28 c N 4.649 122.969 118.600 -0.466 0.000 2.340 28 c HA 0.577 5.148 4.570 0.001 0.000 0.323 28 c C -0.375 173.711 174.090 -0.006 0.000 1.260 28 c CA -0.169 56.086 56.329 -0.123 0.000 1.464 28 c CB 0.274 42.903 42.510 0.198 0.000 2.156 28 c HN 0.961 nan 8.230 nan 0.000 0.476 29 Q N 4.271 124.189 119.800 0.196 0.000 2.290 29 Q HA 0.566 4.907 4.340 0.001 0.000 0.259 29 Q C 0.291 176.392 176.000 0.169 0.000 0.941 29 Q CA 0.056 55.996 55.803 0.227 0.000 0.912 29 Q CB 1.633 30.611 28.738 0.400 0.000 1.244 29 Q HN 0.990 nan 8.270 nan 0.000 0.441 30 G N 3.489 112.298 108.800 0.015 0.000 2.560 30 G HA2 0.188 4.148 3.960 0.001 0.000 0.212 30 G HA3 0.188 4.148 3.960 0.001 0.000 0.212 30 G C -0.616 173.871 174.900 -0.688 0.000 2.038 30 G CA -0.057 44.639 45.100 -0.673 0.000 0.728 30 G HN 0.602 nan 8.290 nan 0.000 0.784 31 N N -2.534 115.741 118.700 -0.708 0.000 2.636 31 N HA 0.305 5.046 4.740 0.001 0.000 0.261 31 N C -1.815 173.571 175.510 -0.206 0.000 1.195 31 N CA -0.747 52.085 53.050 -0.362 0.000 0.902 31 N CB 0.825 39.214 38.487 -0.164 0.000 1.627 31 N HN 0.151 nan 8.380 nan 0.000 0.491 32 Y N 1.801 122.095 120.300 -0.010 0.000 2.810 32 Y HA 0.219 4.769 4.550 0.001 0.000 0.332 32 Y C 1.954 177.868 175.900 0.023 0.000 1.243 32 Y CA 2.112 60.221 58.100 0.015 0.000 1.537 32 Y CB 0.118 38.586 38.460 0.013 0.000 1.265 32 Y HN 0.813 nan 8.280 nan 0.000 0.572 33 G N 1.129 110.043 108.800 0.191 0.000 2.241 33 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 33 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 33 G C 0.456 175.411 174.900 0.091 0.000 0.998 33 G CA -0.221 44.952 45.100 0.121 0.000 0.621 33 G HN 1.139 nan 8.290 nan 0.000 0.519 34 A N 0.316 123.186 122.820 0.083 0.000 2.565 34 A HA 0.520 4.840 4.320 0.001 0.000 0.237 34 A C 1.738 179.387 177.584 0.109 0.000 1.053 34 A CA 1.211 53.276 52.037 0.047 0.000 0.755 34 A CB 0.493 19.412 19.000 -0.135 0.000 0.980 34 A HN 1.731 nan 8.150 nan 0.000 0.506 35 V N -0.588 119.344 119.914 0.030 0.000 3.644 35 V HA 0.361 4.482 4.120 0.001 0.000 0.267 35 V C 0.449 176.601 176.094 0.097 0.000 1.277 35 V CA 1.067 63.402 62.300 0.058 0.000 1.096 35 V CB -0.694 31.132 31.823 0.005 0.000 0.828 35 V HN 0.842 nan 8.190 nan 0.000 0.446 36 E N -0.509 119.727 120.200 0.059 0.000 2.321 36 E HA 0.519 4.870 4.350 0.001 0.000 0.281 36 E C -2.178 174.570 176.600 0.248 0.000 0.910 36 E CA -0.702 55.806 56.400 0.179 0.000 0.770 36 E CB 2.336 32.094 29.700 0.097 0.000 1.225 36 E HN 0.432 nan 8.360 nan 0.000 0.417 37 Y N 1.633 122.119 120.300 0.310 0.000 2.425 37 Y HA 0.363 4.914 4.550 0.002 0.000 0.344 37 Y C -0.134 176.040 175.900 0.456 0.000 0.969 37 Y CA -0.817 57.529 58.100 0.409 0.000 1.052 37 Y CB 2.342 41.002 38.460 0.333 0.000 1.215 37 Y HN 0.333 nan 8.280 nan 0.000 0.451 38 Q N 2.995 123.090 119.800 0.493 0.000 2.340 38 Q HA 0.424 4.765 4.340 0.001 0.000 0.268 38 Q C -1.653 174.367 176.000 0.033 0.000 1.031 38 Q CA -1.184 54.770 55.803 0.251 0.000 0.804 38 Q CB 3.046 31.883 28.738 0.163 0.000 1.286 38 Q HN 0.513 nan 8.270 nan 0.000 0.448 39 L N 3.349 124.478 121.223 -0.155 0.000 2.264 39 L HA 0.346 4.687 4.340 0.001 0.000 0.289 39 L C -1.123 175.842 176.870 0.159 0.000 1.044 39 L CA 0.105 54.796 54.840 -0.249 0.000 0.807 39 L CB 0.573 42.105 42.059 -0.878 0.000 1.192 39 L HN 0.610 nan 8.230 nan 0.000 0.425 40 H N 4.679 123.766 119.070 0.028 0.000 2.472 40 H HA 0.413 4.969 4.556 0.001 0.000 0.338 40 H C -1.511 173.853 175.328 0.060 0.000 1.133 40 H CA -0.744 55.330 56.048 0.043 0.000 1.216 40 H CB 2.042 31.790 29.762 -0.023 0.000 1.497 40 H HN 0.581 nan 8.280 nan 0.000 0.500 41 F N 3.082 122.993 119.950 -0.065 0.000 2.577 41 F HA 0.149 4.677 4.527 0.002 0.000 0.344 41 F C -0.432 175.202 175.800 -0.277 0.000 1.145 41 F CA -0.844 56.917 58.000 -0.397 0.000 0.996 41 F CB 0.654 39.331 39.000 -0.538 0.000 1.248 41 F HN 0.597 nan 8.300 nan 0.000 0.447 42 E N 4.261 123.975 120.200 -0.810 0.000 2.230 42 E HA -0.229 4.122 4.350 0.001 0.000 0.206 42 E C 1.110 177.482 176.600 -0.381 0.000 1.309 42 E CA 1.173 57.158 56.400 -0.692 0.000 0.697 42 E CB -1.513 27.551 29.700 -1.060 0.000 1.146 42 E HN 1.353 nan 8.360 nan 0.000 0.363 43 G N -0.548 108.102 108.800 -0.249 0.000 2.184 43 G HA2 -0.374 3.587 3.960 0.001 0.000 0.264 43 G HA3 -0.374 3.587 3.960 0.001 0.000 0.264 43 G C 0.281 175.051 174.900 -0.217 0.000 0.975 43 G CA 1.105 46.087 45.100 -0.197 0.000 0.642 43 G HN 1.182 nan 8.290 nan 0.000 0.536 44 S N -0.953 114.626 115.700 -0.201 0.000 2.638 44 S HA 0.792 5.262 4.470 0.001 0.000 0.302 44 S C -0.435 174.060 174.600 -0.175 0.000 1.096 44 S CA -0.812 57.285 58.200 -0.171 0.000 0.953 44 S CB 2.536 65.695 63.200 -0.068 0.000 1.107 44 S HN 1.297 nan 8.310 nan 0.000 0.503 45 L N 2.300 123.417 121.223 -0.177 0.000 2.313 45 L HA 0.443 4.784 4.340 0.001 0.000 0.282 45 L C 0.144 177.052 176.870 0.063 0.000 1.092 45 L CA -0.258 54.530 54.840 -0.086 0.000 0.831 45 L CB 0.107 42.109 42.059 -0.095 0.000 1.159 45 L HN 0.866 nan 8.230 nan 0.000 0.442 46 F N 4.585 124.539 119.950 0.006 0.000 2.243 46 F HA 0.588 5.116 4.527 0.001 0.000 0.287 46 F C 0.798 176.568 175.800 -0.050 0.000 1.067 46 F CA 0.677 58.675 58.000 -0.003 0.000 1.304 46 F CB 0.300 39.327 39.000 0.044 0.000 1.087 46 F HN 0.582 nan 8.300 nan 0.000 0.513 47 A N -0.295 122.576 122.820 0.085 0.000 2.609 47 A HA 0.690 5.011 4.320 0.001 0.000 0.291 47 A C -1.782 175.844 177.584 0.071 0.000 1.096 47 A CA -0.528 51.520 52.037 0.019 0.000 0.684 47 A CB 1.296 20.345 19.000 0.080 0.000 1.282 47 A HN -0.052 nan 8.150 nan 0.000 0.412 48 V N 0.968 121.033 119.914 0.252 0.000 3.007 48 V HA 0.674 4.795 4.120 0.001 0.000 0.311 48 V C -1.368 174.987 176.094 0.436 0.000 1.120 48 V CA -0.523 61.985 62.300 0.347 0.000 0.980 48 V CB 2.179 34.146 31.823 0.240 0.000 1.033 48 V HN 0.950 nan 8.190 nan 0.000 0.429 49 D N 2.379 123.039 120.400 0.432 0.000 2.964 49 D HA 0.429 5.070 4.640 0.001 0.000 0.234 49 D C -1.034 175.406 176.300 0.233 0.000 1.223 49 D CA -0.635 53.510 54.000 0.241 0.000 0.889 49 D CB 2.259 43.078 40.800 0.030 0.000 1.609 49 D HN 0.488 nan 8.370 nan 0.000 0.523 50 R N 3.880 124.468 120.500 0.147 0.000 2.363 50 R HA 0.366 4.706 4.340 0.001 0.000 0.297 50 R C -2.397 173.952 176.300 0.083 0.000 1.208 50 R CA -1.564 54.622 56.100 0.144 0.000 1.121 50 R CB 1.588 31.959 30.300 0.119 0.000 1.124 50 R HN 0.105 nan 8.270 nan 0.000 0.561 51 P HA -0.058 nan 4.420 nan 0.000 0.261 51 P C -0.990 176.333 177.300 0.039 0.000 1.183 51 P CA 0.354 63.471 63.100 0.030 0.000 0.761 51 P CB 0.520 32.250 31.700 0.050 0.000 0.785 52 K N 3.706 124.117 120.400 0.017 0.000 2.687 52 K HA 0.289 4.610 4.320 0.001 0.000 0.249 52 K C -2.288 174.317 176.600 0.009 0.000 0.994 52 K CA -1.427 54.871 56.287 0.019 0.000 0.913 52 K CB 1.400 33.912 32.500 0.020 0.000 1.202 52 K HN 0.409 nan 8.250 nan 0.000 0.460 53 P HA 0.196 nan 4.420 nan 0.000 0.275 53 P C -2.309 175.011 177.300 0.033 0.000 1.227 53 P CA -1.083 62.030 63.100 0.021 0.000 0.781 53 P CB 1.039 32.749 31.700 0.017 0.000 0.906 54 P HA 0.000 nan 4.420 nan 0.000 0.245 54 P C 0.773 178.132 177.300 0.098 0.000 1.203 54 P CA 0.521 63.664 63.100 0.073 0.000 0.792 54 P CB 0.615 32.363 31.700 0.081 0.000 0.997 55 E N 0.792 121.038 120.200 0.077 0.000 2.097 55 E HA -0.160 4.190 4.350 0.001 0.000 0.196 55 E C 1.985 178.659 176.600 0.124 0.000 1.000 55 E CA 1.333 57.783 56.400 0.083 0.000 0.804 55 E CB -0.480 29.241 29.700 0.035 0.000 0.740 55 E HN 0.229 nan 8.360 nan 0.000 0.454 56 R N -0.079 120.491 120.500 0.116 0.000 2.300 56 R HA 0.156 4.497 4.340 0.001 0.000 0.199 56 R C 0.095 176.578 176.300 0.305 0.000 0.920 56 R CA 0.101 56.289 56.100 0.147 0.000 1.046 56 R CB 0.442 30.780 30.300 0.064 0.000 0.984 56 R HN 0.156 nan 8.270 nan 0.000 0.493 57 I N 2.983 123.689 120.570 0.226 0.000 2.392 57 I HA 0.088 4.259 4.170 0.001 0.000 0.295 57 I C 0.840 176.940 176.117 -0.028 0.000 0.985 57 I CA -0.270 61.083 61.300 0.088 0.000 1.221 57 I CB 1.398 39.397 38.000 -0.003 0.000 1.366 57 I HN 0.120 nan 8.210 nan 0.000 0.467 58 N N 4.429 122.971 118.700 -0.264 0.000 2.167 58 N HA 0.133 4.873 4.740 0.001 0.000 0.234 58 N C -0.431 174.937 175.510 -0.238 0.000 1.312 58 N CA -0.287 52.503 53.050 -0.432 0.000 0.861 58 N CB 0.992 38.747 38.487 -1.220 0.000 1.217 58 N HN 0.550 nan 8.380 nan 0.000 0.504 59 K N 0.192 120.434 120.400 -0.263 0.000 2.532 59 K HA 0.548 4.868 4.320 0.001 0.000 0.265 59 K C -1.255 175.037 176.600 -0.513 0.000 0.948 59 K CA -0.920 55.190 56.287 -0.296 0.000 0.842 59 K CB 3.123 35.551 32.500 -0.120 0.000 1.392 59 K HN -0.003 nan 8.250 nan 0.000 0.436 60 V N -1.337 118.197 119.914 -0.632 0.000 2.876 60 V HA 0.652 4.773 4.120 0.001 0.000 0.312 60 V C -1.292 174.370 176.094 -0.720 0.000 1.085 60 V CA -1.062 60.798 62.300 -0.732 0.000 0.945 60 V CB 1.976 33.207 31.823 -0.987 0.000 1.017 60 V HN 0.529 nan 8.190 nan 0.000 0.428 61 K N 2.683 122.675 120.400 -0.680 0.000 2.244 61 K HA 0.651 4.972 4.320 0.001 0.000 0.260 61 K C -1.611 174.624 176.600 -0.608 0.000 0.951 61 K CA -0.258 55.706 56.287 -0.539 0.000 0.826 61 K CB 1.912 34.232 32.500 -0.300 0.000 1.108 61 K HN 0.704 nan 8.250 nan 0.000 0.433 62 F N 2.121 122.001 119.950 -0.116 0.000 2.403 62 F HA 0.226 4.753 4.527 0.001 0.000 0.355 62 F C 0.066 175.862 175.800 -0.007 0.000 1.119 62 F CA -1.066 56.916 58.000 -0.030 0.000 1.007 62 F CB 0.811 39.787 39.000 -0.039 0.000 1.194 62 F HN 0.379 nan 8.300 nan 0.000 0.443 63 Y N 4.526 124.871 120.300 0.075 0.000 2.304 63 Y HA 0.614 5.164 4.550 0.001 0.000 0.328 63 Y C -0.475 175.456 175.900 0.052 0.000 1.123 63 Y CA -1.076 57.030 58.100 0.010 0.000 1.218 63 Y CB 0.738 39.188 38.460 -0.017 0.000 1.207 63 Y HN 0.458 nan 8.280 nan 0.000 0.495 64 I N 9.599 129.805 120.570 -0.606 0.000 2.495 64 I HA 0.282 4.452 4.170 0.001 0.000 0.277 64 I C -2.508 173.200 176.117 -0.681 0.000 1.045 64 I CA -1.958 59.076 61.300 -0.444 0.000 1.135 64 I CB 1.470 39.289 38.000 -0.301 0.000 1.241 64 I HN 0.448 nan 8.210 nan 0.000 0.469 65 P HA 0.144 nan 4.420 nan 0.000 0.282 65 P C -0.393 176.805 177.300 -0.169 0.000 1.259 65 P CA -0.051 62.844 63.100 -0.342 0.000 0.826 65 P CB 1.227 32.905 31.700 -0.037 0.000 1.064 66 D N 0.139 120.467 120.400 -0.120 0.000 3.082 66 D HA -0.160 4.481 4.640 0.001 0.000 0.234 66 D C -0.217 176.020 176.300 -0.106 0.000 1.159 66 D CA 0.493 54.440 54.000 -0.088 0.000 0.875 66 D CB -0.418 40.350 40.800 -0.055 0.000 0.946 66 D HN 0.310 nan 8.370 nan 0.000 0.411 67 M N 2.550 122.071 119.600 -0.131 0.000 2.245 67 M HA 0.191 4.672 4.480 0.001 0.000 0.344 67 M C 0.095 176.327 176.300 -0.113 0.000 1.170 67 M CA 0.298 55.515 55.300 -0.138 0.000 1.135 67 M CB 0.650 33.151 32.600 -0.165 0.000 1.574 67 M HN 0.378 nan 8.290 nan 0.000 0.452 68 N N 0.502 119.141 118.700 -0.102 0.000 2.494 68 N HA 0.395 5.136 4.740 0.001 0.000 0.270 68 N C -0.114 175.354 175.510 -0.070 0.000 1.285 68 N CA -0.271 52.728 53.050 -0.085 0.000 0.812 68 N CB 0.740 39.189 38.487 -0.062 0.000 1.557 68 N HN 0.563 nan 8.380 nan 0.000 0.487 69 S N 0.456 116.123 115.700 -0.055 0.000 2.440 69 S HA -0.204 4.267 4.470 0.001 0.000 0.238 69 S C 1.222 175.835 174.600 0.022 0.000 1.010 69 S CA 0.714 58.904 58.200 -0.015 0.000 0.972 69 S CB -0.482 62.718 63.200 0.000 0.000 0.774 69 S HN 0.629 nan 8.310 nan 0.000 0.501 70 R N 0.109 120.619 120.500 0.016 0.000 2.316 70 R HA 0.258 4.599 4.340 0.001 0.000 0.202 70 R C 1.447 177.780 176.300 0.055 0.000 1.029 70 R CA 0.991 57.125 56.100 0.057 0.000 1.018 70 R CB -0.266 30.059 30.300 0.042 0.000 0.888 70 R HN 0.529 nan 8.270 nan 0.000 0.471 71 M N -0.419 119.145 119.600 -0.060 0.000 2.313 71 M HA 0.232 4.713 4.480 0.001 0.000 0.273 71 M C -0.000 176.186 176.300 -0.190 0.000 1.049 71 M CA -0.279 54.839 55.300 -0.303 0.000 1.004 71 M CB 1.286 33.758 32.600 -0.214 0.000 1.461 71 M HN -0.066 nan 8.290 nan 0.000 0.514 72 A N 1.090 123.922 122.820 0.020 0.000 2.309 72 A HA 0.721 5.042 4.320 0.001 0.000 0.290 72 A C 0.500 178.154 177.584 0.117 0.000 1.206 72 A CA 0.228 52.314 52.037 0.082 0.000 0.850 72 A CB 0.026 19.064 19.000 0.063 0.000 1.118 72 A HN 0.530 nan 8.150 nan 0.000 0.523 73 G N 0.842 109.724 108.800 0.137 0.000 2.367 73 G HA2 0.358 4.319 3.960 0.001 0.000 0.272 73 G HA3 0.358 4.319 3.960 0.001 0.000 0.272 73 G C -1.212 173.710 174.900 0.037 0.000 1.271 73 G CA -0.677 44.312 45.100 -0.186 0.000 0.893 73 G HN 0.801 nan 8.290 nan 0.000 0.485 74 Q N -0.104 119.584 119.800 -0.187 0.000 2.303 74 Q HA 0.642 4.983 4.340 0.001 0.000 0.257 74 Q C -1.436 174.486 176.000 -0.131 0.000 0.941 74 Q CA -0.452 55.313 55.803 -0.063 0.000 0.931 74 Q CB 0.910 29.593 28.738 -0.092 0.000 1.215 74 Q HN 0.460 nan 8.270 nan 0.000 0.437 75 Y N 0.696 121.032 120.300 0.060 0.000 2.487 75 Y HA 0.547 5.097 4.550 0.002 0.000 0.337 75 Y C 0.259 176.158 175.900 -0.002 0.000 1.076 75 Y CA -0.414 57.710 58.100 0.040 0.000 1.115 75 Y CB 2.215 40.649 38.460 -0.044 0.000 1.235 75 Y HN 0.680 nan 8.280 nan 0.000 0.468 76 S N 0.301 116.093 115.700 0.152 0.000 2.638 76 S HA 0.742 5.213 4.470 0.001 0.000 0.274 76 S C -1.544 173.063 174.600 0.011 0.000 1.157 76 S CA -0.872 57.369 58.200 0.068 0.000 0.826 76 S CB 1.686 64.909 63.200 0.038 0.000 1.139 76 S HN 0.877 nan 8.310 nan 0.000 0.474 77 c N 1.733 120.336 118.600 0.005 0.000 2.797 77 c HA 0.896 5.467 4.570 0.001 0.000 0.306 77 c C -1.231 172.880 174.090 0.035 0.000 1.207 77 c CA -0.722 55.617 56.329 0.016 0.000 1.507 77 c CB 0.124 42.722 42.510 0.146 0.000 2.028 77 c HN 1.057 nan 8.230 nan 0.000 0.475 78 I N 3.018 123.610 120.570 0.036 0.000 2.769 78 I HA 0.846 5.017 4.170 0.001 0.000 0.298 78 I C -1.359 174.964 176.117 0.342 0.000 1.128 78 I CA -0.775 60.597 61.300 0.121 0.000 1.031 78 I CB 2.087 40.074 38.000 -0.022 0.000 1.235 78 I HN 0.832 nan 8.210 nan 0.000 0.423 79 Y N 1.978 122.368 120.300 0.149 0.000 2.609 79 Y HA 0.782 5.333 4.550 0.001 0.000 0.342 79 Y C -1.168 174.543 175.900 -0.314 0.000 1.058 79 Y CA -1.250 56.751 58.100 -0.165 0.000 1.055 79 Y CB 1.453 39.453 38.460 -0.766 0.000 1.292 79 Y HN 0.869 nan 8.280 nan 0.000 0.476 80 R N 1.739 121.879 120.500 -0.601 0.000 2.621 80 R HA 0.797 5.138 4.340 0.001 0.000 0.292 80 R C -2.327 173.726 176.300 -0.412 0.000 0.969 80 R CA -0.877 54.680 56.100 -0.905 0.000 0.887 80 R CB 2.094 31.304 30.300 -1.817 0.000 1.180 80 R HN 0.745 nan 8.270 nan 0.000 0.450 81 V N 5.221 124.941 119.914 -0.323 0.000 2.409 81 V HA 0.522 4.643 4.120 0.001 0.000 0.290 81 V C 0.883 176.874 176.094 -0.171 0.000 1.017 81 V CA 0.354 62.568 62.300 -0.145 0.000 0.841 81 V CB 0.704 32.507 31.823 -0.033 0.000 1.003 81 V HN 1.169 nan 8.190 nan 0.000 0.426 82 G N 4.955 113.670 108.800 -0.141 0.000 2.543 82 G HA2 -0.227 3.734 3.960 0.001 0.000 0.286 82 G HA3 -0.227 3.734 3.960 0.001 0.000 0.286 82 G C 0.495 175.297 174.900 -0.163 0.000 1.153 82 G CA 0.548 45.580 45.100 -0.114 0.000 0.968 82 G HN 0.585 nan 8.290 nan 0.000 0.544 83 E N -0.057 120.062 120.200 -0.134 0.000 2.489 83 E HA 0.277 4.628 4.350 0.001 0.000 0.204 83 E C 0.684 177.198 176.600 -0.144 0.000 1.006 83 E CA -0.161 56.168 56.400 -0.118 0.000 0.936 83 E CB 0.706 30.383 29.700 -0.038 0.000 1.002 83 E HN 0.394 nan 8.360 nan 0.000 0.488 84 L N 0.424 121.536 121.223 -0.184 0.000 2.307 84 L HA 0.371 4.712 4.340 0.001 0.000 0.282 84 L C -0.934 175.762 176.870 -0.290 0.000 1.051 84 L CA -0.395 54.360 54.840 -0.142 0.000 0.804 84 L CB 0.710 42.713 42.059 -0.093 0.000 1.197 84 L HN -0.150 nan 8.230 nan 0.000 0.431 85 W N 3.223 124.451 121.300 -0.120 0.000 2.516 85 W HA 0.602 5.262 4.660 0.001 0.000 0.343 85 W C 0.437 176.804 176.519 -0.254 0.000 1.094 85 W CA -0.196 57.040 57.345 -0.182 0.000 1.250 85 W CB 1.679 31.072 29.460 -0.112 0.000 1.308 85 W HN 0.726 nan 8.180 nan 0.000 0.588 86 S N 0.627 116.234 115.700 -0.155 0.000 2.655 86 S HA 0.334 4.805 4.470 0.001 0.000 0.265 86 S C -0.065 174.491 174.600 -0.073 0.000 1.240 86 S CA -0.895 57.138 58.200 -0.277 0.000 0.986 86 S CB 0.816 63.576 63.200 -0.733 0.000 0.985 86 S HN 0.551 nan 8.310 nan 0.000 0.562 87 E N 0.153 120.324 120.200 -0.049 0.000 2.374 87 E HA 0.424 4.774 4.350 0.001 0.000 0.260 87 E C -2.721 173.890 176.600 0.019 0.000 1.101 87 E CA -1.961 54.440 56.400 0.001 0.000 0.907 87 E CB -0.551 29.160 29.700 0.017 0.000 1.014 87 E HN 0.311 nan 8.360 nan 0.000 0.427 88 P HA -0.046 nan 4.420 nan 0.000 0.271 88 P C -0.429 176.920 177.300 0.082 0.000 1.244 88 P CA -0.146 62.974 63.100 0.032 0.000 0.793 88 P CB 0.713 32.424 31.700 0.017 0.000 0.984 89 S N 0.533 116.294 115.700 0.102 0.000 2.646 89 S HA 0.263 4.734 4.470 0.001 0.000 0.273 89 S C 0.322 175.003 174.600 0.135 0.000 1.168 89 S CA -0.720 57.573 58.200 0.155 0.000 1.013 89 S CB -0.155 63.143 63.200 0.164 0.000 1.098 89 S HN 0.519 nan 8.310 nan 0.000 0.544 90 N N 0.129 118.936 118.700 0.179 0.000 2.340 90 N HA 0.100 4.841 4.740 0.001 0.000 0.236 90 N C -0.644 174.927 175.510 0.102 0.000 1.296 90 N CA -0.251 52.892 53.050 0.156 0.000 0.896 90 N CB -0.212 38.417 38.487 0.236 0.000 1.127 90 N HN 0.654 nan 8.380 nan 0.000 0.442 91 L N 0.434 121.708 121.223 0.085 0.000 2.265 91 L HA 0.328 4.669 4.340 0.001 0.000 0.288 91 L C 0.000 176.913 176.870 0.071 0.000 1.058 91 L CA -0.966 53.917 54.840 0.071 0.000 0.809 91 L CB 0.804 42.898 42.059 0.058 0.000 1.179 91 L HN 0.409 nan 8.230 nan 0.000 0.429 92 L N 3.194 124.470 121.223 0.087 0.000 2.295 92 L HA 0.441 4.782 4.340 0.001 0.000 0.285 92 L C -0.886 176.077 176.870 0.155 0.000 1.035 92 L CA 0.158 55.047 54.840 0.081 0.000 0.806 92 L CB 1.513 43.595 42.059 0.038 0.000 1.214 92 L HN 0.457 nan 8.230 nan 0.000 0.426 93 D N 4.997 125.465 120.400 0.114 0.000 2.349 93 D HA 0.454 5.095 4.640 0.001 0.000 0.232 93 D C -0.760 175.687 176.300 0.245 0.000 1.071 93 D CA -0.048 54.079 54.000 0.212 0.000 0.832 93 D CB 1.350 42.257 40.800 0.179 0.000 1.086 93 D HN 0.440 nan 8.370 nan 0.000 0.504 94 L N 3.017 124.423 121.223 0.306 0.000 2.309 94 L HA 0.594 4.934 4.340 0.001 0.000 0.282 94 L C -0.248 176.718 176.870 0.160 0.000 1.036 94 L CA -1.020 53.939 54.840 0.199 0.000 0.806 94 L CB 1.409 43.520 42.059 0.087 0.000 1.220 94 L HN 0.229 nan 8.230 nan 0.000 0.429 95 V N 2.020 121.898 119.914 -0.060 0.000 2.715 95 V HA 0.620 4.741 4.120 0.001 0.000 0.310 95 V C -0.597 175.255 176.094 -0.403 0.000 1.054 95 V CA -0.764 61.337 62.300 -0.331 0.000 0.928 95 V CB 2.131 33.357 31.823 -0.994 0.000 1.007 95 V HN 0.460 nan 8.190 nan 0.000 0.437 96 V N 4.485 124.204 119.914 -0.325 0.000 2.472 96 V HA 0.816 4.936 4.120 0.001 0.000 0.290 96 V C 0.470 176.399 176.094 -0.275 0.000 1.037 96 V CA 0.806 62.952 62.300 -0.257 0.000 0.908 96 V CB 1.749 33.482 31.823 -0.150 0.000 0.985 96 V HN 1.443 nan 8.190 nan 0.000 0.454 97 T N 2.240 116.647 114.554 -0.246 0.000 2.905 97 T HA 0.595 4.945 4.350 0.001 0.000 0.283 97 T C -0.216 174.357 174.700 -0.212 0.000 1.031 97 T CA -0.209 61.804 62.100 -0.145 0.000 1.002 97 T CB 1.448 70.243 68.868 -0.122 0.000 1.200 97 T HN 0.887 nan 8.240 nan 0.000 0.560 98 E N 0.325 120.362 120.200 -0.273 0.000 2.287 98 E HA -0.122 4.229 4.350 0.001 0.000 0.229 98 E C -0.746 175.304 176.600 -0.916 0.000 1.194 98 E CA 0.088 55.864 56.400 -1.040 0.000 0.704 98 E CB -1.247 27.883 29.700 -0.950 0.000 1.216 98 E HN 0.483 nan 8.360 nan 0.000 0.381 99 M N 0.441 119.782 119.600 -0.431 0.000 2.149 99 M HA 0.286 4.767 4.480 0.001 0.000 0.342 99 M C 0.756 176.944 176.300 -0.186 0.000 1.068 99 M CA -0.156 54.892 55.300 -0.421 0.000 0.991 99 M CB 0.207 32.633 32.600 -0.290 0.000 1.596 99 M HN 0.313 nan 8.290 nan 0.000 0.439 100 Y N -0.269 120.025 120.300 -0.010 0.000 2.782 100 Y HA -0.430 4.121 4.550 0.002 0.000 0.474 100 Y C 0.644 176.759 175.900 0.358 0.000 1.124 100 Y CA 1.645 59.799 58.100 0.090 0.000 2.806 100 Y CB -1.185 37.147 38.460 -0.214 0.000 1.130 100 Y HN 0.545 nan 8.280 nan 0.000 0.610 101 D N 0.393 121.151 120.400 0.597 0.000 2.549 101 D HA 0.467 5.108 4.640 0.001 0.000 0.270 101 D C -0.582 176.019 176.300 0.502 0.000 1.181 101 D CA 0.028 54.311 54.000 0.470 0.000 1.070 101 D CB 1.397 42.419 40.800 0.370 0.000 1.154 101 D HN 0.193 nan 8.370 nan 0.000 0.602 102 T N 1.941 116.662 114.554 0.278 0.000 2.847 102 T HA 0.399 4.750 4.350 0.001 0.000 0.291 102 T C -2.338 172.457 174.700 0.157 0.000 0.998 102 T CA -1.028 61.199 62.100 0.211 0.000 0.967 102 T CB 2.049 70.944 68.868 0.045 0.000 0.954 102 T HN 0.212 nan 8.240 nan 0.000 0.441 103 P HA 0.373 nan 4.420 nan 0.000 0.276 103 P C -0.482 176.869 177.300 0.085 0.000 1.261 103 P CA -0.437 62.751 63.100 0.148 0.000 0.800 103 P CB 0.668 32.491 31.700 0.205 0.000 1.066 104 T N -1.370 113.232 114.554 0.080 0.000 2.895 104 T HA 0.600 4.951 4.350 0.001 0.000 0.283 104 T C -0.468 174.270 174.700 0.063 0.000 1.014 104 T CA -0.797 61.336 62.100 0.055 0.000 1.037 104 T CB 1.102 69.999 68.868 0.048 0.000 1.006 104 T HN 0.316 nan 8.240 nan 0.000 0.468 105 L N 2.373 123.635 121.223 0.066 0.000 2.365 105 L HA 0.802 5.142 4.340 0.001 0.000 0.273 105 L C -0.386 176.572 176.870 0.147 0.000 1.000 105 L CA -0.071 54.833 54.840 0.107 0.000 0.819 105 L CB 2.022 44.123 42.059 0.070 0.000 1.284 105 L HN 1.124 nan 8.230 nan 0.000 0.418 106 S N 3.382 119.211 115.700 0.216 0.000 2.627 106 S HA 0.888 5.358 4.470 0.001 0.000 0.283 106 S C -1.223 173.513 174.600 0.228 0.000 1.127 106 S CA -0.706 57.607 58.200 0.189 0.000 0.863 106 S CB 1.768 65.044 63.200 0.127 0.000 1.121 106 S HN 0.833 nan 8.310 nan 0.000 0.479 107 V N 1.531 121.484 119.914 0.064 0.000 2.925 107 V HA 0.625 4.745 4.120 0.001 0.000 0.311 107 V C -1.695 174.368 176.094 -0.052 0.000 1.104 107 V CA -0.452 61.723 62.300 -0.208 0.000 0.954 107 V CB 2.001 33.462 31.823 -0.602 0.000 1.022 107 V HN 1.161 nan 8.190 nan 0.000 0.427 108 H N 7.022 126.004 119.070 -0.146 0.000 2.600 108 H HA 0.561 5.118 4.556 0.001 0.000 0.357 108 H C -2.404 172.841 175.328 -0.139 0.000 1.106 108 H CA -1.868 54.144 56.048 -0.061 0.000 1.193 108 H CB 3.112 32.936 29.762 0.103 0.000 1.594 108 H HN 0.492 nan 8.280 nan 0.000 0.526 109 P HA 0.139 nan 4.420 nan 0.000 0.227 109 P C 0.350 177.447 177.300 -0.339 0.000 1.161 109 P CA 0.675 63.298 63.100 -0.795 0.000 0.788 109 P CB 1.348 32.671 31.700 -0.629 0.000 0.822 110 G N -0.059 108.596 108.800 -0.242 0.000 2.495 110 G HA2 0.316 4.277 3.960 0.001 0.000 0.294 110 G HA3 0.316 4.277 3.960 0.001 0.000 0.294 110 G C -2.697 172.125 174.900 -0.130 0.000 1.397 110 G CA -0.641 44.370 45.100 -0.149 0.000 0.790 110 G HN -0.307 nan 8.290 nan 0.000 0.486 111 P HA 0.080 nan 4.420 nan 0.000 0.233 111 P C 0.043 177.336 177.300 -0.012 0.000 1.167 111 P CA 0.881 63.966 63.100 -0.026 0.000 0.770 111 P CB 0.635 32.343 31.700 0.013 0.000 0.837 112 E N 0.336 120.518 120.200 -0.031 0.000 2.216 112 E HA 0.399 4.750 4.350 0.001 0.000 0.260 112 E C -0.556 176.021 176.600 -0.038 0.000 0.880 112 E CA -0.831 55.559 56.400 -0.017 0.000 0.765 112 E CB 2.577 32.273 29.700 -0.008 0.000 1.174 112 E HN -0.110 nan 8.360 nan 0.000 0.417 113 V N 0.413 120.309 119.914 -0.030 0.000 3.160 113 V HA 0.681 4.802 4.120 0.001 0.000 0.310 113 V C -0.328 175.754 176.094 -0.019 0.000 1.181 113 V CA -1.108 61.166 62.300 -0.043 0.000 1.047 113 V CB 1.630 33.410 31.823 -0.071 0.000 1.068 113 V HN 0.656 nan 8.190 nan 0.000 0.441 114 I N -0.701 119.855 120.570 -0.024 0.000 2.607 114 I HA 0.695 4.865 4.170 0.001 0.000 0.305 114 I C 0.340 176.452 176.117 -0.009 0.000 0.995 114 I CA -0.413 60.882 61.300 -0.009 0.000 1.148 114 I CB 1.929 39.923 38.000 -0.010 0.000 1.323 114 I HN 0.637 nan 8.210 nan 0.000 0.461 115 S N 3.530 119.235 115.700 0.007 0.000 2.573 115 S HA 0.312 4.783 4.470 0.001 0.000 0.297 115 S C 1.092 175.690 174.600 -0.003 0.000 1.280 115 S CA 0.860 59.067 58.200 0.012 0.000 1.061 115 S CB 0.447 63.664 63.200 0.029 0.000 0.812 115 S HN 1.307 nan 8.310 nan 0.000 0.500 116 G N 2.478 111.270 108.800 -0.014 0.000 2.284 116 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 116 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 116 G C -0.244 174.635 174.900 -0.035 0.000 1.009 116 G CA -0.359 44.730 45.100 -0.018 0.000 0.625 116 G HN 0.653 nan 8.290 nan 0.000 0.501 117 E N 1.517 121.689 120.200 -0.048 0.000 2.338 117 E HA 0.357 4.708 4.350 0.001 0.000 0.272 117 E C -0.071 176.481 176.600 -0.080 0.000 1.029 117 E CA -0.102 56.262 56.400 -0.060 0.000 0.872 117 E CB 0.756 30.412 29.700 -0.073 0.000 1.015 117 E HN 0.309 nan 8.360 nan 0.000 0.417 118 K N 1.939 122.303 120.400 -0.060 0.000 2.349 118 K HA 0.224 4.545 4.320 0.001 0.000 0.288 118 K C -0.598 175.959 176.600 -0.072 0.000 1.058 118 K CA -0.261 55.991 56.287 -0.058 0.000 0.953 118 K CB 0.951 33.442 32.500 -0.015 0.000 0.997 118 K HN 0.178 nan 8.250 nan 0.000 0.477 119 V N 2.715 122.558 119.914 -0.119 0.000 2.581 119 V HA 0.379 4.500 4.120 0.001 0.000 0.303 119 V C -0.270 175.724 176.094 -0.167 0.000 1.041 119 V CA -0.621 61.572 62.300 -0.179 0.000 0.907 119 V CB 2.117 33.785 31.823 -0.258 0.000 0.994 119 V HN 0.793 nan 8.190 nan 0.000 0.442 120 T N 4.268 118.685 114.554 -0.228 0.000 2.921 120 T HA 0.612 4.963 4.350 0.001 0.000 0.297 120 T C -0.970 173.453 174.700 -0.462 0.000 1.013 120 T CA -0.255 61.686 62.100 -0.266 0.000 0.990 120 T CB 1.087 69.809 68.868 -0.243 0.000 1.023 120 T HN 0.247 nan 8.240 nan 0.000 0.447 121 F N 1.922 121.703 119.950 -0.281 0.000 2.425 121 F HA 0.650 5.178 4.527 0.001 0.000 0.331 121 F C -0.482 175.122 175.800 -0.327 0.000 1.085 121 F CA -0.734 57.154 58.000 -0.187 0.000 1.028 121 F CB 1.230 40.156 39.000 -0.124 0.000 1.177 121 F HN 0.497 nan 8.300 nan 0.000 0.487 122 Y N 1.318 121.780 120.300 0.271 0.000 2.346 122 Y HA 0.429 4.980 4.550 0.001 0.000 0.332 122 Y C -0.454 175.505 175.900 0.099 0.000 0.985 122 Y CA -0.929 57.253 58.100 0.137 0.000 1.112 122 Y CB 1.733 40.203 38.460 0.016 0.000 1.170 122 Y HN 0.554 nan 8.280 nan 0.000 0.447 123 c N 5.602 124.294 118.600 0.154 0.000 2.329 123 c HA 0.726 5.297 4.570 0.001 0.000 0.329 123 c C -0.304 173.616 174.090 -0.284 0.000 1.275 123 c CA -0.509 55.825 56.329 0.009 0.000 1.726 123 c CB 0.142 42.726 42.510 0.123 0.000 2.291 123 c HN 0.994 nan 8.230 nan 0.000 0.514 124 R N 4.276 124.721 120.500 -0.090 0.000 2.621 124 R HA 0.844 5.184 4.340 0.001 0.000 0.292 124 R C -2.090 174.302 176.300 0.153 0.000 0.969 124 R CA -0.647 55.411 56.100 -0.071 0.000 0.887 124 R CB 1.615 31.903 30.300 -0.019 0.000 1.180 124 R HN 0.664 nan 8.270 nan 0.000 0.450 125 L N 4.746 126.139 121.223 0.283 0.000 2.830 125 L HA 0.202 4.543 4.340 0.001 0.000 0.259 125 L C -0.550 176.480 176.870 0.266 0.000 0.943 125 L CA -0.189 54.832 54.840 0.300 0.000 0.997 125 L CB 1.824 44.100 42.059 0.362 0.000 1.427 125 L HN 0.832 nan 8.230 nan 0.000 0.456 126 D N 0.795 121.294 120.400 0.164 0.000 2.339 126 D HA -0.031 4.610 4.640 0.001 0.000 0.217 126 D C 0.774 177.135 176.300 0.101 0.000 1.050 126 D CA 0.857 54.933 54.000 0.127 0.000 0.856 126 D CB 0.299 41.153 40.800 0.090 0.000 0.922 126 D HN 0.587 nan 8.370 nan 0.000 0.518 127 T N -3.214 111.405 114.554 0.109 0.000 3.134 127 T HA 0.649 4.999 4.350 0.001 0.000 0.260 127 T C 0.676 175.430 174.700 0.090 0.000 1.027 127 T CA -0.100 62.065 62.100 0.108 0.000 0.913 127 T CB 0.569 69.525 68.868 0.147 0.000 1.046 127 T HN 0.214 nan 8.240 nan 0.000 0.553 128 A N 1.799 124.594 122.820 -0.042 0.000 3.540 128 A HA 0.899 5.220 4.320 0.001 0.000 0.180 128 A C 0.730 178.188 177.584 -0.210 0.000 1.231 128 A CA -0.198 51.661 52.037 -0.297 0.000 0.873 128 A CB 0.373 18.991 19.000 -0.636 0.000 1.548 128 A HN 0.491 nan 8.150 nan 0.000 0.570 129 T N -2.429 111.928 114.554 -0.329 0.000 2.902 129 T HA 0.424 4.775 4.350 0.001 0.000 0.287 129 T C 1.129 175.701 174.700 -0.213 0.000 1.048 129 T CA 0.502 62.488 62.100 -0.190 0.000 0.941 129 T CB 0.535 69.314 68.868 -0.149 0.000 1.432 129 T HN 1.244 nan 8.240 nan 0.000 0.586 130 S N -0.914 114.752 115.700 -0.057 0.000 2.558 130 S HA 0.165 4.636 4.470 0.001 0.000 0.217 130 S C 0.771 175.417 174.600 0.077 0.000 0.975 130 S CA -0.457 57.805 58.200 0.103 0.000 0.912 130 S CB -0.652 62.664 63.200 0.192 0.000 0.776 130 S HN 0.679 nan 8.310 nan 0.000 0.526 131 M N 1.678 121.168 119.600 -0.183 0.000 2.120 131 M HA 0.504 4.985 4.480 0.001 0.000 0.354 131 M C -1.729 174.199 176.300 -0.620 0.000 1.287 131 M CA -0.419 54.659 55.300 -0.371 0.000 1.103 131 M CB 0.281 32.722 32.600 -0.265 0.000 1.623 131 M HN 0.196 nan 8.290 nan 0.000 0.471 132 F N 4.405 124.188 119.950 -0.278 0.000 2.593 132 F HA 0.688 5.216 4.527 0.001 0.000 0.320 132 F C -0.955 174.814 175.800 -0.053 0.000 1.060 132 F CA -0.660 57.278 58.000 -0.102 0.000 0.940 132 F CB 1.834 40.891 39.000 0.096 0.000 1.268 132 F HN 0.368 nan 8.300 nan 0.000 0.475 133 L N 2.674 123.949 121.223 0.086 0.000 2.431 133 L HA 0.585 4.926 4.340 0.001 0.000 0.266 133 L C -1.566 175.138 176.870 -0.277 0.000 0.978 133 L CA -0.761 53.995 54.840 -0.140 0.000 0.822 133 L CB 2.190 43.916 42.059 -0.554 0.000 1.310 133 L HN 0.388 nan 8.230 nan 0.000 0.409 134 L N 3.782 124.673 121.223 -0.555 0.000 2.319 134 L HA 0.652 4.992 4.340 0.001 0.000 0.281 134 L C -1.161 175.493 176.870 -0.360 0.000 1.005 134 L CA -0.406 54.019 54.840 -0.693 0.000 0.828 134 L CB 1.508 42.793 42.059 -1.291 0.000 1.227 134 L HN 0.540 nan 8.230 nan 0.000 0.415 135 L N 4.878 125.968 121.223 -0.222 0.000 2.309 135 L HA 0.546 4.887 4.340 0.001 0.000 0.282 135 L C -0.634 176.020 176.870 -0.360 0.000 1.036 135 L CA -0.097 54.623 54.840 -0.201 0.000 0.806 135 L CB 1.162 43.242 42.059 0.035 0.000 1.220 135 L HN 0.701 nan 8.230 nan 0.000 0.429 136 K N 4.292 124.400 120.400 -0.487 0.000 2.389 136 K HA 0.299 4.620 4.320 0.001 0.000 0.261 136 K C -0.565 175.804 176.600 -0.386 0.000 1.014 136 K CA -0.567 55.325 56.287 -0.657 0.000 0.920 136 K CB 0.728 32.829 32.500 -0.666 0.000 1.149 136 K HN 0.673 nan 8.250 nan 0.000 0.444 137 E N 1.771 121.768 120.200 -0.337 0.000 2.435 137 E HA 0.093 4.444 4.350 0.001 0.000 0.256 137 E C 0.911 177.433 176.600 -0.131 0.000 1.245 137 E CA 0.821 57.111 56.400 -0.183 0.000 0.989 137 E CB 0.378 29.997 29.700 -0.134 0.000 0.983 137 E HN 0.906 nan 8.360 nan 0.000 0.480 138 G N 0.791 109.549 108.800 -0.070 0.000 2.547 138 G HA2 -0.343 3.618 3.960 0.001 0.000 0.271 138 G HA3 -0.343 3.618 3.960 0.001 0.000 0.271 138 G C 0.162 175.047 174.900 -0.026 0.000 1.209 138 G CA 0.554 45.632 45.100 -0.038 0.000 0.959 138 G HN 0.581 nan 8.290 nan 0.000 0.563 139 R N 0.552 121.042 120.500 -0.016 0.000 2.580 139 R HA 0.449 4.789 4.340 0.001 0.000 0.267 139 R C 1.750 178.045 176.300 -0.009 0.000 1.125 139 R CA 1.018 57.115 56.100 -0.005 0.000 1.188 139 R CB 0.116 30.415 30.300 -0.001 0.000 1.155 139 R HN 2.331 nan 8.270 nan 0.000 0.586 140 S N -0.629 115.072 115.700 0.002 0.000 3.614 140 S HA -0.209 4.262 4.470 0.001 0.000 0.360 140 S C -0.144 174.483 174.600 0.045 0.000 1.023 140 S CA 0.897 59.102 58.200 0.007 0.000 1.114 140 S CB -1.948 61.245 63.200 -0.011 0.000 0.907 140 S HN 0.645 nan 8.310 nan 0.000 0.470 141 S N 1.380 117.109 115.700 0.048 0.000 2.652 141 S HA 0.709 5.180 4.470 0.001 0.000 0.270 141 S C -0.216 174.494 174.600 0.184 0.000 1.243 141 S CA 0.295 58.527 58.200 0.053 0.000 0.999 141 S CB 0.695 63.890 63.200 -0.008 0.000 0.973 141 S HN 1.628 nan 8.310 nan 0.000 0.544 142 H N -1.224 117.828 119.070 -0.030 0.000 2.905 142 H HA 0.320 4.877 4.556 0.001 0.000 0.260 142 H C -2.351 172.995 175.328 0.031 0.000 1.403 142 H CA -0.714 55.346 56.048 0.021 0.000 1.290 142 H CB -0.162 29.612 29.762 0.020 0.000 1.840 142 H HN 0.460 nan 8.280 nan 0.000 0.466 143 V N 2.100 122.017 119.914 0.005 0.000 2.487 143 V HA 0.360 4.481 4.120 0.001 0.000 0.298 143 V C 0.009 176.141 176.094 0.063 0.000 1.028 143 V CA -0.689 61.598 62.300 -0.023 0.000 0.860 143 V CB 1.570 33.508 31.823 0.192 0.000 0.991 143 V HN 0.640 nan 8.190 nan 0.000 0.427 144 Q N 3.147 122.938 119.800 -0.015 0.000 2.257 144 Q HA 0.650 4.991 4.340 0.001 0.000 0.262 144 Q C -0.505 175.589 176.000 0.156 0.000 0.997 144 Q CA -0.763 55.118 55.803 0.130 0.000 0.873 144 Q CB 2.782 31.633 28.738 0.188 0.000 1.312 144 Q HN 0.652 nan 8.270 nan 0.000 0.450 145 R N 0.151 120.795 120.500 0.240 0.000 2.670 145 R HA 0.761 5.102 4.340 0.001 0.000 0.289 145 R C -1.218 175.152 176.300 0.116 0.000 0.965 145 R CA -0.414 55.774 56.100 0.146 0.000 0.899 145 R CB 1.631 31.913 30.300 -0.030 0.000 1.173 145 R HN 0.774 nan 8.270 nan 0.000 0.456 146 G N 2.213 110.949 108.800 -0.107 0.000 2.690 146 G HA2 0.535 4.496 3.960 0.001 0.000 0.293 146 G HA3 0.535 4.496 3.960 0.001 0.000 0.293 146 G C -2.079 172.583 174.900 -0.397 0.000 1.399 146 G CA -0.442 44.414 45.100 -0.406 0.000 0.890 146 G HN 0.430 nan 8.290 nan 0.000 0.485 147 Y N -0.615 119.649 120.300 -0.060 0.000 2.524 147 Y HA 0.804 5.355 4.550 0.002 0.000 0.344 147 Y C 0.689 176.607 175.900 0.030 0.000 1.012 147 Y CA -0.048 58.078 58.100 0.043 0.000 1.068 147 Y CB 2.984 41.453 38.460 0.016 0.000 1.249 147 Y HN 1.021 nan 8.280 nan 0.000 0.468 148 G N 1.390 110.363 108.800 0.288 0.000 2.355 148 G HA2 0.278 4.238 3.960 0.001 0.000 0.296 148 G HA3 0.278 4.238 3.960 0.001 0.000 0.296 148 G C -2.247 172.788 174.900 0.224 0.000 1.507 148 G CA -1.247 43.953 45.100 0.166 0.000 0.823 148 G HN 0.455 nan 8.290 nan 0.000 0.569 149 K N 0.661 121.143 120.400 0.136 0.000 2.248 149 K HA 0.526 4.847 4.320 0.001 0.000 0.281 149 K C 1.169 177.850 176.600 0.136 0.000 1.054 149 K CA 0.207 56.577 56.287 0.137 0.000 0.903 149 K CB 0.887 33.434 32.500 0.079 0.000 1.077 149 K HN 0.977 nan 8.250 nan 0.000 0.474 150 V N 0.761 120.804 119.914 0.215 0.000 0.449 150 V HA -0.385 3.736 4.120 0.001 0.000 0.083 150 V C 0.094 176.257 176.094 0.115 0.000 2.726 150 V CA 2.264 64.684 62.300 0.199 0.000 3.784 150 V CB -1.614 30.265 31.823 0.093 0.000 1.096 150 V HN 0.955 nan 8.190 nan 0.000 1.124 151 Q N -1.020 118.740 119.800 -0.066 0.000 2.379 151 Q HA 0.707 5.048 4.340 0.001 0.000 0.278 151 Q C -1.061 174.687 176.000 -0.418 0.000 1.068 151 Q CA 0.120 55.690 55.803 -0.388 0.000 0.816 151 Q CB 2.499 31.137 28.738 -0.168 0.000 1.387 151 Q HN 0.980 nan 8.270 nan 0.000 0.413 152 A N 2.335 124.755 122.820 -0.667 0.000 2.413 152 A HA 0.708 5.029 4.320 0.001 0.000 0.307 152 A C -1.408 175.962 177.584 -0.357 0.000 1.087 152 A CA -0.690 51.082 52.037 -0.442 0.000 0.750 152 A CB 1.575 20.305 19.000 -0.450 0.000 1.296 152 A HN 0.803 nan 8.150 nan 0.000 0.423 153 E N 0.015 119.951 120.200 -0.439 0.000 2.227 153 E HA 0.708 5.059 4.350 0.001 0.000 0.268 153 E C -1.806 174.372 176.600 -0.703 0.000 0.907 153 E CA -0.596 55.513 56.400 -0.486 0.000 0.786 153 E CB 1.692 31.178 29.700 -0.357 0.000 1.191 153 E HN 0.356 nan 8.360 nan 0.000 0.411 154 F N 1.836 121.636 119.950 -0.249 0.000 2.564 154 F HA 0.307 4.835 4.527 0.002 0.000 0.361 154 F C -2.262 173.490 175.800 -0.080 0.000 1.161 154 F CA -2.230 55.718 58.000 -0.086 0.000 1.198 154 F CB 1.740 40.743 39.000 0.006 0.000 1.424 154 F HN 0.249 nan 8.300 nan 0.000 0.517 155 P HA 0.181 nan 4.420 nan 0.000 0.281 155 P C 0.261 177.606 177.300 0.075 0.000 1.252 155 P CA -0.090 63.007 63.100 -0.005 0.000 0.778 155 P CB 1.826 33.504 31.700 -0.036 0.000 0.895 156 L N 1.683 122.939 121.223 0.054 0.000 2.616 156 L HA 0.268 4.609 4.340 0.001 0.000 0.229 156 L C 1.478 178.345 176.870 -0.005 0.000 1.110 156 L CA 0.324 55.210 54.840 0.077 0.000 0.884 156 L CB -0.662 41.437 42.059 0.065 0.000 1.115 156 L HN 0.638 nan 8.230 nan 0.000 0.481 157 G N 0.997 109.782 108.800 -0.024 0.000 2.645 157 G HA2 -0.236 3.725 3.960 0.001 0.000 0.246 157 G HA3 -0.236 3.725 3.960 0.001 0.000 0.246 157 G C -2.644 172.206 174.900 -0.083 0.000 1.322 157 G CA -0.932 44.150 45.100 -0.029 0.000 0.898 157 G HN 0.072 nan 8.290 nan 0.000 0.573 158 P HA 0.382 nan 4.420 nan 0.000 0.264 158 P C 0.522 177.723 177.300 -0.164 0.000 1.193 158 P CA 0.323 63.377 63.100 -0.077 0.000 0.763 158 P CB 0.993 32.677 31.700 -0.027 0.000 0.810 159 V N 1.089 120.869 119.914 -0.224 0.000 3.109 159 V HA 0.889 5.010 4.120 0.001 0.000 0.317 159 V C 0.135 176.213 176.094 -0.026 0.000 1.074 159 V CA -0.365 61.694 62.300 -0.401 0.000 1.033 159 V CB 1.545 33.144 31.823 -0.374 0.000 1.111 159 V HN 0.664 nan 8.190 nan 0.000 0.458 160 T N -2.325 112.386 114.554 0.262 0.000 2.804 160 T HA 0.406 4.757 4.350 0.001 0.000 0.290 160 T C 0.980 175.826 174.700 0.243 0.000 1.099 160 T CA 0.171 62.405 62.100 0.224 0.000 1.011 160 T CB 1.038 70.031 68.868 0.207 0.000 1.291 160 T HN 1.242 nan 8.240 nan 0.000 0.523 161 T N -1.437 113.202 114.554 0.141 0.000 2.977 161 T HA 0.019 4.370 4.350 0.001 0.000 0.271 161 T C 2.176 176.946 174.700 0.116 0.000 1.105 161 T CA 0.996 63.166 62.100 0.116 0.000 1.116 161 T CB -0.853 68.058 68.868 0.072 0.000 0.878 161 T HN 0.908 nan 8.240 nan 0.000 0.509 162 A N 1.287 124.167 122.820 0.100 0.000 2.067 162 A HA -0.044 4.276 4.320 0.001 0.000 0.219 162 A C 1.865 179.431 177.584 -0.031 0.000 1.158 162 A CA 1.186 53.223 52.037 -0.000 0.000 0.661 162 A CB -0.857 18.094 19.000 -0.081 0.000 0.801 162 A HN 0.701 nan 8.150 nan 0.000 0.452 163 H N -0.447 118.698 119.070 0.125 0.000 2.547 163 H HA 0.150 4.707 4.556 0.001 0.000 0.266 163 H C 0.747 176.234 175.328 0.264 0.000 0.988 163 H CA 0.063 56.237 56.048 0.210 0.000 1.147 163 H CB -0.041 29.842 29.762 0.201 0.000 1.365 163 H HN 0.398 nan 8.280 nan 0.000 0.589 164 R N 0.494 121.149 120.500 0.259 0.000 2.756 164 R HA 0.304 4.645 4.340 0.001 0.000 0.264 164 R C 0.460 176.878 176.300 0.197 0.000 1.026 164 R CA 0.971 57.203 56.100 0.220 0.000 1.121 164 R CB 0.346 30.724 30.300 0.131 0.000 0.999 164 R HN 0.486 nan 8.270 nan 0.000 0.449 165 G N 0.107 109.026 108.800 0.199 0.000 2.369 165 G HA2 -0.039 3.922 3.960 0.001 0.000 0.307 165 G HA3 -0.039 3.922 3.960 0.001 0.000 0.307 165 G C -1.292 173.658 174.900 0.084 0.000 1.327 165 G CA -1.014 44.120 45.100 0.056 0.000 0.963 165 G HN 0.459 nan 8.290 nan 0.000 0.590 166 T N 0.663 115.156 114.554 -0.102 0.000 2.829 166 T HA 0.676 5.027 4.350 0.001 0.000 0.282 166 T C -1.175 173.369 174.700 -0.259 0.000 0.990 166 T CA 0.081 62.160 62.100 -0.035 0.000 1.028 166 T CB 0.970 69.818 68.868 -0.034 0.000 0.951 166 T HN 0.419 nan 8.240 nan 0.000 0.460 167 Y N 1.424 121.633 120.300 -0.150 0.000 2.446 167 Y HA 0.664 5.215 4.550 0.001 0.000 0.345 167 Y C 0.634 176.378 175.900 -0.260 0.000 0.984 167 Y CA -1.152 56.764 58.100 -0.307 0.000 1.058 167 Y CB 1.703 39.763 38.460 -0.667 0.000 1.220 167 Y HN 0.350 nan 8.280 nan 0.000 0.455 168 R N 1.353 121.763 120.500 -0.150 0.000 2.725 168 R HA 0.754 5.095 4.340 0.001 0.000 0.277 168 R C -1.465 174.669 176.300 -0.277 0.000 0.987 168 R CA -0.771 55.206 56.100 -0.205 0.000 0.901 168 R CB 2.038 32.200 30.300 -0.231 0.000 1.207 168 R HN 0.913 nan 8.270 nan 0.000 0.463 169 c N 0.329 118.740 118.600 -0.315 0.000 2.667 169 c HA 0.840 5.411 4.570 0.001 0.000 0.323 169 c C -0.888 172.996 174.090 -0.343 0.000 1.214 169 c CA -0.946 55.232 56.329 -0.252 0.000 1.721 169 c CB 0.523 42.947 42.510 -0.143 0.000 2.275 169 c HN 0.690 nan 8.230 nan 0.000 0.491 170 F N 0.688 120.613 119.950 -0.042 0.000 2.561 170 F HA 0.730 5.258 4.527 0.001 0.000 0.321 170 F C 0.887 176.651 175.800 -0.061 0.000 1.065 170 F CA 0.215 58.200 58.000 -0.024 0.000 0.934 170 F CB 2.308 41.246 39.000 -0.103 0.000 1.215 170 F HN 1.066 nan 8.300 nan 0.000 0.471 171 G N 0.072 108.949 108.800 0.128 0.000 2.552 171 G HA2 0.647 4.608 3.960 0.001 0.000 0.324 171 G HA3 0.647 4.608 3.960 0.001 0.000 0.324 171 G C -1.322 173.388 174.900 -0.316 0.000 1.217 171 G CA -0.705 44.257 45.100 -0.230 0.000 0.989 171 G HN 0.754 nan 8.290 nan 0.000 0.490 172 S N -1.743 113.613 115.700 -0.574 0.000 2.556 172 S HA 0.458 4.928 4.470 0.001 0.000 0.271 172 S C -0.688 173.586 174.600 -0.542 0.000 1.135 172 S CA -0.755 57.225 58.200 -0.367 0.000 0.858 172 S CB 1.495 64.517 63.200 -0.296 0.000 1.114 172 S HN 0.516 nan 8.310 nan 0.000 0.468 173 Y N 1.430 121.803 120.300 0.121 0.000 2.449 173 Y HA 0.329 4.880 4.550 0.001 0.000 0.254 173 Y C 0.739 176.710 175.900 0.119 0.000 1.140 173 Y CA 0.224 58.397 58.100 0.122 0.000 1.272 173 Y CB 0.265 38.851 38.460 0.209 0.000 1.114 173 Y HN 0.979 nan 8.280 nan 0.000 0.525 174 N N -3.066 115.769 118.700 0.224 0.000 3.533 174 N HA 0.016 4.757 4.740 0.001 0.000 0.229 174 N C -0.577 175.070 175.510 0.229 0.000 1.418 174 N CA -0.625 52.545 53.050 0.200 0.000 0.880 174 N CB -0.142 38.479 38.487 0.223 0.000 1.415 174 N HN -0.219 nan 8.380 nan 0.000 0.491 175 N N -0.987 117.832 118.700 0.198 0.000 2.348 175 N HA -0.144 4.597 4.740 0.001 0.000 0.185 175 N C -0.127 175.454 175.510 0.119 0.000 1.019 175 N CA 1.365 54.501 53.050 0.144 0.000 0.880 175 N CB -0.230 38.281 38.487 0.040 0.000 0.965 175 N HN 0.551 nan 8.380 nan 0.000 0.437 176 H N -1.151 118.067 119.070 0.248 0.000 2.755 176 H HA 0.419 4.975 4.556 0.001 0.000 0.273 176 H C -0.086 175.252 175.328 0.017 0.000 1.055 176 H CA -0.125 55.989 56.048 0.108 0.000 1.191 176 H CB 0.790 30.597 29.762 0.076 0.000 1.536 176 H HN 0.066 nan 8.280 nan 0.000 0.529 177 A N 0.827 123.831 122.820 0.307 0.000 2.323 177 A HA 0.429 4.750 4.320 0.001 0.000 0.305 177 A C -1.369 176.557 177.584 0.571 0.000 1.275 177 A CA -0.687 51.523 52.037 0.288 0.000 0.804 177 A CB 0.372 19.545 19.000 0.289 0.000 1.152 177 A HN 0.181 nan 8.150 nan 0.000 0.487 178 W N 1.434 122.793 121.300 0.099 0.000 2.578 178 W HA 0.607 5.267 4.660 0.001 0.000 0.353 178 W C 0.975 177.639 176.519 0.242 0.000 1.088 178 W CA -1.081 56.334 57.345 0.117 0.000 1.235 178 W CB 1.114 30.525 29.460 -0.083 0.000 1.362 178 W HN 0.816 nan 8.180 nan 0.000 0.592 179 S N 0.648 116.705 115.700 0.594 0.000 2.549 179 S HA 0.455 4.926 4.470 0.001 0.000 0.260 179 S C -0.162 174.696 174.600 0.428 0.000 1.217 179 S CA -0.321 58.216 58.200 0.561 0.000 1.001 179 S CB 0.011 63.540 63.200 0.548 0.000 1.059 179 S HN 0.157 nan 8.310 nan 0.000 0.537 180 F N 2.546 122.690 119.950 0.323 0.000 2.418 180 F HA 0.415 4.943 4.527 0.001 0.000 0.341 180 F C -1.654 174.162 175.800 0.026 0.000 1.120 180 F CA -1.792 56.333 58.000 0.208 0.000 1.232 180 F CB 0.524 39.595 39.000 0.118 0.000 1.175 180 F HN 0.362 nan 8.300 nan 0.000 0.569 181 P HA 0.068 nan 4.420 nan 0.000 0.272 181 P C -0.695 176.449 177.300 -0.260 0.000 1.223 181 P CA -0.320 62.380 63.100 -0.666 0.000 0.784 181 P CB 1.042 32.424 31.700 -0.530 0.000 0.923 182 S N 1.132 116.644 115.700 -0.313 0.000 2.634 182 S HA 0.166 4.636 4.470 0.001 0.000 0.261 182 S C 0.356 174.900 174.600 -0.094 0.000 1.271 182 S CA -0.562 57.565 58.200 -0.122 0.000 0.985 182 S CB 0.158 63.306 63.200 -0.088 0.000 0.968 182 S HN 0.368 nan 8.310 nan 0.000 0.568 183 E N 2.425 122.602 120.200 -0.038 0.000 2.392 183 E HA 0.233 4.584 4.350 0.001 0.000 0.264 183 E C -1.996 174.595 176.600 -0.015 0.000 1.024 183 E CA -1.539 54.850 56.400 -0.019 0.000 0.903 183 E CB 0.304 30.004 29.700 0.001 0.000 0.963 183 E HN 0.522 nan 8.360 nan 0.000 0.432 184 P HA 0.079 nan 4.420 nan 0.000 0.272 184 P C -0.537 176.798 177.300 0.059 0.000 1.223 184 P CA -0.198 62.909 63.100 0.012 0.000 0.784 184 P CB 0.806 32.512 31.700 0.009 0.000 0.923 185 V N 2.949 122.928 119.914 0.108 0.000 2.447 185 V HA 0.246 4.367 4.120 0.001 0.000 0.292 185 V C 0.360 176.591 176.094 0.228 0.000 1.021 185 V CA -0.611 61.793 62.300 0.174 0.000 0.850 185 V CB 1.414 33.403 31.823 0.276 0.000 1.005 185 V HN 0.513 nan 8.190 nan 0.000 0.426 186 K N 4.735 125.238 120.400 0.172 0.000 2.267 186 K HA 0.454 4.775 4.320 0.001 0.000 0.282 186 K C -0.699 176.020 176.600 0.198 0.000 1.078 186 K CA -0.664 55.734 56.287 0.184 0.000 0.903 186 K CB 0.909 33.476 32.500 0.112 0.000 1.111 186 K HN 0.538 nan 8.250 nan 0.000 0.475 187 L N 6.676 128.073 121.223 0.290 0.000 2.315 187 L HA 0.279 4.620 4.340 0.001 0.000 0.283 187 L C -1.274 175.701 176.870 0.175 0.000 1.089 187 L CA 0.057 55.035 54.840 0.231 0.000 0.833 187 L CB 0.475 42.721 42.059 0.311 0.000 1.170 187 L HN 0.578 nan 8.230 nan 0.000 0.442 188 L N 6.403 127.689 121.223 0.105 0.000 2.272 188 L HA 0.537 4.877 4.340 0.001 0.000 0.289 188 L C -0.682 176.226 176.870 0.064 0.000 1.032 188 L CA -0.742 54.147 54.840 0.081 0.000 0.810 188 L CB 1.564 43.657 42.059 0.055 0.000 1.205 188 L HN 0.308 nan 8.230 nan 0.000 0.422 189 V N 2.501 122.460 119.914 0.076 0.000 2.417 189 V HA 0.512 4.633 4.120 0.001 0.000 0.291 189 V C 0.284 176.407 176.094 0.048 0.000 1.024 189 V CA -0.341 61.996 62.300 0.062 0.000 0.861 189 V CB 1.670 33.549 31.823 0.094 0.000 0.985 189 V HN 0.797 nan 8.190 nan 0.000 0.436 190 T N 2.353 116.926 114.554 0.031 0.000 2.844 190 T HA 0.901 5.252 4.350 0.001 0.000 0.274 190 T C 0.305 175.019 174.700 0.023 0.000 0.991 190 T CA 0.316 62.431 62.100 0.025 0.000 0.983 190 T CB 1.590 70.468 68.868 0.016 0.000 1.310 190 T HN 1.511 nan 8.240 nan 0.000 0.596 191 G N 0.000 108.811 108.800 0.018 0.000 5.446 191 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 191 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 191 G CA 0.000 45.110 45.100 0.017 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925